For BMRB entry 19613: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.166 -0.206 RESID 13 (P): C 177.740 177.740 179.057 -1.317 RESID 13 (P): CA 66.980 66.980 66.138 0.842 RESID 13 (P): CB 30.420 30.420 30.983 -0.563 RESID 14 (G): N 103.910 103.910 105.871 -1.961 RESID 14 (G): C 176.450 176.450 176.527 -0.077 RESID 14 (G): CA 47.200 47.200 46.747 0.453 RESID 14 (G): H 7.620 7.620 8.335 -0.715 RESID 15 (I): N 122.900 122.900 123.348 -0.448 RESID 15 (I): HA 3.470 3.470 3.559 -0.089 RESID 15 (I): C 178.810 178.810 177.965 0.845 RESID 15 (I): CA 64.740 64.740 65.337 -0.597 RESID 15 (I): CB 38.780 38.780 37.792 0.988 RESID 15 (I): H 7.660 7.660 7.631 0.029 RESID 16 (I): N 120.300 120.300 119.803 0.497 RESID 16 (I): HA 3.330 3.330 3.683 -0.353 RESID 16 (I): C 176.680 176.680 178.002 -1.322 RESID 16 (I): CA 65.450 65.450 65.397 0.053 RESID 16 (I): CB 37.870 37.870 37.873 -0.004 RESID 16 (I): H 8.130 8.130 8.371 -0.241 RESID 17 (L): N 120.680 120.680 121.127 -0.447 RESID 17 (L): HA 3.860 3.860 3.965 -0.105 RESID 17 (L): C 177.830 177.830 178.304 -0.474 RESID 17 (L): CA 58.560 58.560 58.553 0.007 RESID 17 (L): CB 41.640 41.640 41.512 0.128 RESID 17 (L): H 8.560 8.560 8.274 0.286 RESID 18 (R): N 116.160 116.160 118.392 -2.232 RESID 18 (R): HA 4.080 4.080 3.923 0.157 RESID 18 (R): C 178.250 178.250 178.463 -0.213 RESID 18 (R): CA 59.320 59.320 59.472 -0.152 RESID 18 (R): CB 29.590 29.590 29.935 -0.345 RESID 18 (R): H 7.580 7.580 7.942 -0.362 RESID 19 (Y): N 119.280 119.280 120.952 -1.672 RESID 19 (Y): HA 4.350 4.350 4.203 0.147 RESID 19 (Y): C 177.480 177.480 177.918 -0.438 RESID 19 (Y): CA 61.560 61.560 61.378 0.182 RESID 19 (Y): CB 38.400 38.400 38.250 0.150 RESID 19 (Y): H 7.820 7.820 8.106 -0.286 RESID 20 (L): N 117.650 117.650 118.649 -0.999 RESID 20 (L): HA 3.920 3.920 3.833 0.087 RESID 20 (L): C 181.270 181.270 179.605 1.665 RESID 20 (L): CA 58.350 58.350 57.620 0.730 RESID 20 (L): CB 41.630 41.630 41.697 -0.067 RESID 20 (L): H 8.610 8.610 8.634 -0.024 RESID 21 (Q): N 119.530 119.530 118.669 0.861 RESID 21 (Q): HA 3.920 3.920 4.096 -0.176 RESID 21 (Q): C 177.950 177.950 178.265 -0.315 RESID 21 (Q): CA 58.840 58.840 58.646 0.194 RESID 21 (Q): CB 28.400 28.400 28.905 -0.505 RESID 21 (Q): H 8.630 8.630 8.205 0.425 RESID 22 (E): N 118.500 118.500 118.845 -0.345 RESID 22 (E): HA 4.010 4.010 4.098 -0.088 RESID 22 (E): C 178.790 178.790 178.207 0.583 RESID 22 (E): CA 58.630 58.630 58.653 -0.023 RESID 22 (E): CB 29.870 29.870 29.880 -0.010 RESID 22 (E): H 8.260 8.260 8.121 0.139 RESID 23 (Q): N 115.130 115.130 116.545 -1.415 RESID 23 (Q): HA 3.970 3.970 4.259 -0.289 RESID 23 (Q): C 177.150 177.150 176.489 0.661 RESID 23 (Q): CA 56.500 56.500 56.265 0.235 RESID 23 (Q): CB 30.350 30.350 29.393 0.957 RESID 23 (Q): H 8.110 8.110 7.741 0.369 RESID 24 (N): N 113.770 113.770 113.780 -0.010 RESID 24 (N): HA 4.550 4.550 4.334 0.216 RESID 24 (N): C 173.280 173.280 174.108 -0.828 RESID 24 (N): CA 53.860 53.860 54.422 -0.562 RESID 24 (N): CB 37.840 37.840 37.192 0.648 RESID 24 (N): H 8.000 8.000 8.280 -0.280 RESID 25 (R): N 113.220 113.220 117.734 -4.514 RESID 25 (R): HA 4.730 4.730 4.736 -0.006 RESID 25 (R): C 172.740 172.740 173.561 -0.821 RESID 25 (R): CA 53.390 53.390 52.585 0.805 RESID 25 (R): CB 31.500 31.500 31.887 -0.387 RESID 25 (R): H 7.100 7.100 7.706 -0.606 RESID 26 (P): HA 5.300 5.300 4.855 0.445 RESID 26 (P): CA 61.330 61.330 62.327 -0.997 RESID 26 (P): CB 32.690 32.690 32.174 0.516 RESID 27 (Y): N 118.560 118.560 122.409 -3.849 RESID 27 (Y): HA 5.160 5.160 4.798 0.361 RESID 27 (Y): C 175.960 175.960 175.897 0.063 RESID 27 (Y): CA 57.620 57.620 56.841 0.779 RESID 27 (Y): CB 45.830 45.830 42.623 3.207 RESID 27 (Y): H 9.040 9.040 9.064 -0.024 RESID 28 (S): N 117.540 117.540 118.919 -1.379 RESID 28 (S): HA 5.290 5.290 5.054 0.236 RESID 28 (S): C 175.120 175.120 176.118 -0.998 RESID 28 (S): CA 56.790 56.790 57.539 -0.749 RESID 28 (S): CB 65.290 65.290 65.129 0.161 RESID 28 (S): H 9.590 9.590 9.294 0.296 RESID 29 (A): N 122.480 122.480 123.408 -0.928 RESID 29 (A): HA 3.890 3.890 4.059 -0.169 RESID 29 (A): C 179.570 179.570 180.006 -0.436 RESID 29 (A): CA 55.690 55.690 55.721 -0.031 RESID 29 (A): CB 18.940 18.940 18.663 0.278 RESID 29 (A): H 9.830 9.830 8.724 1.106 RESID 30 (Q): N 116.680 116.680 117.486 -0.806 RESID 30 (Q): HA 4.000 4.000 4.189 -0.189 RESID 30 (Q): C 178.110 178.110 178.448 -0.338 RESID 30 (Q): CA 59.020 59.020 58.881 0.139 RESID 30 (Q): CB 27.910 27.910 28.651 -0.741 RESID 30 (Q): H 8.580 8.580 8.408 0.172 RESID 31 (D): N 120.540 120.540 121.727 -1.187 RESID 31 (D): HA 4.570 4.570 4.498 0.072 RESID 31 (D): C 178.000 178.000 178.957 -0.957 RESID 31 (D): CA 57.070 57.070 57.551 -0.481 RESID 31 (D): CB 41.010 41.010 40.759 0.251 RESID 31 (D): H 7.950 7.950 8.254 -0.304 RESID 32 (V): N 120.050 120.050 119.629 0.421 RESID 32 (V): HA 3.110 3.110 3.445 -0.335 RESID 32 (V): C 176.700 176.700 177.719 -1.019 RESID 32 (V): CA 67.680 67.680 66.115 1.565 RESID 32 (V): CB 31.010 31.010 31.856 -0.846 RESID 32 (V): H 8.220 8.220 8.309 -0.089 RESID 33 (F): N 116.980 116.980 121.302 -4.322 RESID 33 (F): HA 4.130 4.130 4.118 0.012 RESID 33 (F): C 177.340 177.340 177.178 0.162 RESID 33 (F): CA 60.180 60.180 60.996 -0.816 RESID 33 (F): CB 38.420 38.420 38.634 -0.214 RESID 33 (F): H 8.290 8.290 7.773 0.517 RESID 34 (G): N 105.970 105.970 105.606 0.364 RESID 34 (G): C 176.440 176.440 176.028 0.412 RESID 34 (G): CA 46.760 46.760 47.050 -0.290 RESID 34 (G): H 8.560 8.560 8.599 -0.039 RESID 35 (N): N 119.330 119.330 119.735 -0.405 RESID 35 (N): HA 4.500 4.500 4.506 -0.006 RESID 35 (N): C 177.080 177.080 176.965 0.115 RESID 35 (N): CA 54.580 54.580 54.911 -0.331 RESID 35 (N): CB 37.710 37.710 38.519 -0.809 RESID 35 (N): H 8.270 8.270 7.911 0.359 RESID 36 (L): N 117.960 117.960 118.855 -0.895 RESID 36 (L): HA 4.480 4.480 4.406 0.074 RESID 36 (L): C 177.990 177.990 178.050 -0.060 RESID 36 (L): CA 55.090 55.090 55.236 -0.146 RESID 36 (L): CB 42.270 42.270 41.470 0.800 RESID 36 (L): H 7.450 7.450 7.697 -0.247 RESID 37 (Q): N 121.190 121.190 121.402 -0.212 RESID 37 (Q): HA 3.850 3.850 3.880 -0.030 RESID 37 (Q): C 178.240 178.240 177.828 0.412 RESID 37 (Q): CA 60.280 60.280 59.399 0.881 RESID 37 (Q): CB 27.980 27.980 28.217 -0.237 RESID 37 (Q): H 7.310 7.310 8.097 -0.787 RESID 38 (K): N 119.590 119.590 117.621 1.969 RESID 38 (K): HA 3.860 3.860 4.164 -0.304 RESID 38 (K): C 178.090 178.090 178.244 -0.154 RESID 38 (K): CA 59.400 59.400 58.243 1.157 RESID 38 (K): CB 31.700 31.700 32.482 -0.782 RESID 38 (K): H 8.500 8.500 7.793 0.707 RESID 39 (E): N 116.720 116.720 117.552 -0.832 RESID 39 (E): HA 3.920 3.920 4.113 -0.193 RESID 39 (E): C 176.580 176.580 177.547 -0.967 RESID 39 (E): CA 58.250 58.250 58.166 0.084 RESID 39 (E): CB 30.480 30.480 30.256 0.224 RESID 39 (E): H 8.290 8.290 8.171 0.119 RESID 40 (H): N 112.640 112.640 114.965 -2.325 RESID 40 (H): HA 4.710 4.710 4.729 -0.019 RESID 40 (H): C 176.970 176.970 175.760 1.210 RESID 40 (H): CA 56.630 56.630 56.331 0.299 RESID 40 (H): CB 32.970 32.970 31.944 1.026 RESID 40 (H): H 7.640 7.640 7.779 -0.139 RESID 41 (G): N 108.210 108.210 108.419 -0.209 RESID 41 (G): C 174.560 174.560 174.226 0.334 RESID 41 (G): CA 47.180 47.180 45.343 1.837 RESID 41 (G): H 8.100 8.100 8.191 -0.091 RESID 42 (L): N 117.300 117.300 121.639 -4.339 RESID 42 (L): HA 4.310 4.310 4.408 -0.098 RESID 42 (L): C 177.790 177.790 177.636 0.154 RESID 42 (L): CA 54.410 54.410 54.836 -0.426 RESID 42 (L): CB 42.820 42.820 42.441 0.379 RESID 42 (L): H 6.850 6.850 7.287 -0.437 RESID 43 (G): N 109.450 109.450 109.325 0.125 RESID 43 (G): C 173.630 173.630 174.651 -1.021 RESID 43 (G): CA 44.340 44.340 44.607 -0.267 RESID 43 (G): H 8.690 8.690 8.346 0.344 RESID 44 (K): N 123.130 123.130 122.042 1.088 RESID 44 (K): HA 3.180 3.180 3.245 -0.065 RESID 44 (K): C 177.960 177.960 178.547 -0.587 RESID 44 (K): CA 60.450 60.450 59.045 1.405 RESID 44 (K): CB 30.950 30.950 31.856 -0.906 RESID 44 (K): H 8.320 8.320 8.648 -0.328 RESID 45 (A): N 119.150 119.150 121.424 -2.274 RESID 45 (A): HA 3.970 3.970 4.099 -0.129 RESID 45 (A): C 180.320 180.320 179.416 0.904 RESID 45 (A): CA 54.980 54.980 54.629 0.351 RESID 45 (A): CB 17.380 17.380 17.870 -0.490 RESID 45 (A): H 8.360 8.360 8.327 0.033 RESID 46 (A): N 120.560 120.560 122.031 -1.471 RESID 46 (A): HA 4.030 4.030 4.109 -0.079 RESID 46 (A): C 180.760 180.760 180.111 0.649 RESID 46 (A): CA 54.530 54.530 54.709 -0.179 RESID 46 (A): CB 18.070 18.070 18.200 -0.130 RESID 46 (A): H 7.530 7.530 8.173 -0.643 RESID 47 (V): N 120.280 120.280 119.069 1.211 RESID 47 (V): HA 3.380 3.380 3.516 -0.136 RESID 47 (V): C 176.860 176.860 177.965 -1.105 RESID 47 (V): CA 66.720 66.720 66.669 0.051 RESID 47 (V): CB 31.420 31.420 31.867 -0.447 RESID 47 (V): H 7.910 7.910 8.153 -0.243 RESID 48 (V): N 119.370 119.370 119.724 -0.354 RESID 48 (V): HA 3.350 3.350 3.457 -0.107 RESID 48 (V): C 178.200 178.200 177.740 0.460 RESID 48 (V): CA 66.860 66.860 67.013 -0.152 RESID 48 (V): CB 31.980 31.980 31.349 0.631 RESID 48 (V): H 8.240 8.240 7.932 0.308 RESID 49 (K): N 117.640 117.640 119.167 -1.527 RESID 49 (K): HA 4.080 4.080 4.005 0.075 RESID 49 (K): C 178.920 178.920 178.951 -0.031 RESID 49 (K): CA 58.990 58.990 59.517 -0.527 RESID 49 (K): CB 32.520 32.520 32.191 0.329 RESID 49 (K): H 7.830 7.830 8.218 -0.388 RESID 50 (A): N 120.810 120.810 122.883 -2.073 RESID 50 (A): HA 4.060 4.060 4.110 -0.050 RESID 50 (A): C 179.390 179.390 179.618 -0.228 RESID 50 (A): CA 54.800 54.800 54.900 -0.100 RESID 50 (A): CB 19.000 19.000 18.081 0.919 RESID 50 (A): H 7.920 7.920 7.844 0.076 RESID 51 (L): N 118.510 118.510 119.343 -0.833 RESID 51 (L): HA 3.560 3.560 3.656 -0.096 RESID 51 (L): C 177.800 177.800 178.713 -0.913 RESID 51 (L): CA 58.210 58.210 58.095 0.115 RESID 51 (L): CB 40.290 40.290 41.097 -0.807 RESID 51 (L): H 8.210 8.210 8.152 0.058 RESID 52 (D): N 116.940 116.940 118.278 -1.338 RESID 52 (D): HA 4.520 4.520 4.520 0.000 RESID 52 (D): C 178.800 178.800 179.029 -0.229 RESID 52 (D): CA 57.400 57.400 57.097 0.303 RESID 52 (D): CB 40.910 40.910 40.169 0.741 RESID 52 (D): H 7.710 7.710 7.919 -0.209 RESID 53 (Q): N 120.360 120.360 120.593 -0.233 RESID 53 (Q): HA 3.980 3.980 4.134 -0.154 RESID 53 (Q): C 178.310 178.310 178.370 -0.060 RESID 53 (Q): CA 59.370 59.370 58.438 0.931 RESID 53 (Q): CB 28.340 28.340 28.325 0.015 RESID 53 (Q): H 8.200 8.200 7.939 0.261 RESID 54 (L): N 118.990 118.990 119.637 -0.647 RESID 54 (L): HA 3.980 3.980 4.022 -0.042 RESID 54 (L): C 179.660 179.660 178.927 0.733 RESID 54 (L): CA 57.750 57.750 57.757 -0.007 RESID 54 (L): CB 43.440 43.440 41.657 1.784 RESID 54 (L): H 8.500 8.500 8.342 0.158 RESID 55 (A): N 122.270 122.270 120.925 1.345 RESID 55 (A): HA 4.370 4.370 4.396 -0.026 RESID 55 (A): C 181.940 181.940 179.770 2.170 RESID 55 (A): CA 54.710 54.710 54.458 0.252 RESID 55 (A): CB 17.590 17.590 18.562 -0.972 RESID 55 (A): H 8.350 8.350 8.035 0.315 RESID 56 (Q): N 122.320 122.320 118.266 4.054 RESID 56 (Q): HA 4.070 4.070 4.101 -0.031 RESID 56 (Q): C 178.840 178.840 178.282 0.558 RESID 56 (Q): CA 59.180 59.180 57.984 1.196 RESID 56 (Q): CB 28.050 28.050 28.637 -0.587 RESID 56 (Q): H 8.610 8.610 8.052 0.558 RESID 57 (E): N 115.890 115.890 116.219 -0.329 RESID 57 (E): HA 4.220 4.220 4.256 -0.036 RESID 57 (E): C 177.000 177.000 177.052 -0.052 RESID 57 (E): CA 56.680 56.680 56.542 0.138 RESID 57 (E): CB 30.790 30.790 30.233 0.557 RESID 57 (E): H 8.060 8.060 7.883 0.177 RESID 58 (G): N 107.440 107.440 106.511 0.929 RESID 58 (G): C 174.340 174.340 175.211 -0.871 RESID 58 (G): CA 45.580 45.580 45.451 0.129 RESID 58 (G): H 7.920 7.920 7.946 -0.026 RESID 59 (K): N 118.190 118.190 118.513 -0.323 RESID 59 (K): HA 4.160 4.160 4.378 -0.218 RESID 59 (K): C 176.150 176.150 176.106 0.044 RESID 59 (K): CA 57.790 57.790 56.978 0.812 RESID 59 (K): CB 34.180 34.180 33.511 0.668 RESID 59 (K): H 8.170 8.170 8.503 -0.333 RESID 60 (I): N 107.860 107.860 113.132 -5.272 RESID 60 (I): HA 4.570 4.570 4.665 -0.095 RESID 60 (I): C 172.900 172.900 174.232 -1.332 RESID 60 (I): CA 58.540 58.540 59.182 -0.642 RESID 60 (I): CB 40.910 40.910 41.847 -0.937 RESID 60 (I): H 7.140 7.140 7.314 -0.174 RESID 61 (K): N 119.750 119.750 120.212 -0.462 RESID 61 (K): HA 4.410 4.410 4.492 -0.082 RESID 61 (K): C 173.930 173.930 174.518 -0.588 RESID 61 (K): CA 54.260 54.260 54.854 -0.594 RESID 61 (K): CB 34.670 34.670 35.268 -0.598 RESID 61 (K): H 8.670 8.670 8.644 0.026 RESID 62 (E): N 117.580 117.580 119.605 -2.025 RESID 62 (E): HA 5.140 5.140 5.032 0.108 RESID 62 (E): C 175.630 175.630 175.517 0.113 RESID 62 (E): CA 53.580 53.580 54.354 -0.774 RESID 62 (E): CB 33.910 33.910 32.959 0.951 RESID 62 (E): H 8.130 8.130 8.241 -0.111 RESID 63 (K): N 122.890 122.890 123.398 -0.508 RESID 63 (K): HA 4.550 4.550 4.638 -0.088 RESID 63 (K): C 174.510 174.510 175.242 -0.732 RESID 63 (K): CA 55.010 55.010 55.152 -0.142 RESID 63 (K): CB 36.280 36.280 36.401 -0.122 RESID 63 (K): H 8.880 8.880 8.807 0.073 RESID 64 (T): N 117.560 117.560 119.715 -2.155 RESID 64 (T): HA 4.760 4.760 4.782 -0.022 RESID 64 (T): C 173.870 173.870 173.975 -0.105 RESID 64 (T): CA 62.120 62.120 62.307 -0.187 RESID 64 (T): CB 69.740 69.740 69.360 0.380 RESID 64 (T): H 8.410 8.410 8.456 -0.046 RESID 65 (Y): N 127.630 127.630 128.377 -0.747 RESID 65 (Y): HA 4.710 4.710 4.514 0.196 RESID 65 (Y): C 175.780 175.780 176.156 -0.376 RESID 65 (Y): CA 56.530 56.530 57.017 -0.488 RESID 65 (Y): CB 39.220 39.220 37.641 1.579 RESID 65 (Y): H 8.770 8.770 8.986 -0.216 RESID 67 (K): N 120.220 120.220 124.196 -3.976 RESID 67 (K): HA 4.200 4.200 4.494 -0.294 RESID 67 (K): C 175.890 175.890 175.791 0.099 RESID 67 (K): CA 56.300 56.300 55.927 0.373 RESID 67 (K): CB 32.180 32.180 33.339 -1.159 RESID 67 (K): H 8.110 8.110 8.596 -0.486 RESID 68 (Q): N 119.090 119.090 119.958 -0.868 RESID 68 (Q): HA 4.680 4.680 4.625 0.055 RESID 68 (Q): C 174.080 174.080 174.584 -0.504 RESID 68 (Q): CA 54.800 54.800 54.341 0.459 RESID 68 (Q): CB 31.590 31.590 31.373 0.217 RESID 68 (Q): H 7.920 7.920 7.712 0.208 RESID 69 (K): N 123.400 123.400 120.808 2.592 RESID 69 (K): HA 4.740 4.740 5.108 -0.368 RESID 69 (K): C 175.820 175.820 175.490 0.330 RESID 69 (K): CA 56.090 56.090 55.522 0.568 RESID 69 (K): CB 33.910 33.910 35.432 -1.522 RESID 69 (K): H 8.370 8.370 8.597 -0.227 RESID 70 (I): N 120.640 120.640 121.593 -0.953 RESID 70 (I): HA 4.560 4.560 4.741 -0.181 RESID 70 (I): C 173.330 173.330 174.278 -0.948 RESID 70 (I): CA 59.050 59.050 60.440 -1.390 RESID 70 (I): CB 40.680 40.680 41.263 -0.583 RESID 70 (I): H 8.780 8.780 8.918 -0.138 RESID 71 (Y): N 120.200 120.200 124.817 -4.617 RESID 71 (Y): HA 5.590 5.590 5.641 -0.051 RESID 71 (Y): C 175.840 175.840 175.207 0.633 RESID 71 (Y): CA 56.810 56.810 55.968 0.842 RESID 71 (Y): CB 42.520 42.520 41.880 0.640 RESID 71 (Y): H 8.810 8.810 9.333 -0.523 RESID 72 (F): N 113.950 113.950 116.382 -2.432 RESID 72 (F): HA 5.000 5.000 5.193 -0.193 RESID 72 (F): C 172.950 172.950 173.536 -0.586 RESID 72 (F): CA 55.710 55.710 55.923 -0.213 RESID 72 (F): CB 40.050 40.050 42.086 -2.036 RESID 72 (F): H 8.470 8.470 8.750 -0.280 RESID 73 (A): N 123.890 123.890 123.683 0.207 RESID 73 (A): HA 4.540 4.540 4.183 0.357 RESID 73 (A): C 176.090 176.090 176.701 -0.611 RESID 73 (A): CA 51.470 51.470 52.425 -0.955 RESID 73 (A): CB 19.980 19.980 19.404 0.576 RESID 73 (A): H 8.850 8.850 8.888 -0.038 N HA C CA CB H RESID 14 (G): -1.961 ----- -0.077 0.453 ----- -0.715 RESID 15 (I): -0.448 -0.089 0.845 -0.597 0.988 0.029 RESID 16 (I): 0.497 -0.353 -1.322 0.053 -0.004 -0.241 RESID 17 (L): -0.447 -0.105 -0.474 0.007 0.128 0.286 RESID 18 (R): -2.232 0.157 -0.213 -0.152 -0.345 -0.362 RESID 19 (Y): -1.672 0.147 -0.438 0.182 0.150 -0.286 RESID 20 (L): -0.999 0.087 1.665 0.730 -0.067 -0.024 RESID 21 (Q): 0.861 -0.176 -0.315 0.194 -0.505 0.425 RESID 22 (E): -0.345 -0.088 0.583 -0.023 -0.010 0.139 RESID 23 (Q): -1.415 -0.289 0.661 0.235 0.957 0.369 RESID 24 (N): -0.010 0.216 -0.828 -0.562 0.648 -0.280 RESID 25 (R): -4.514 -0.006 -0.821 0.805 -0.387 -0.606 RESID 26 (P): ----- 0.445 ----- -0.997 0.516 ----- RESID 27 (Y): -3.849 0.361 0.063 0.779 3.207 -0.024 RESID 28 (S): -1.379 0.236 -0.998 -0.749 0.161 0.296 RESID 29 (A): -0.928 -0.169 -0.436 -0.031 0.278 1.106 RESID 30 (Q): -0.806 -0.189 -0.338 0.139 -0.741 0.172 RESID 31 (D): -1.187 0.072 -0.957 -0.481 0.251 -0.304 RESID 32 (V): 0.421 -0.335 -1.019 1.565 -0.846 -0.089 RESID 33 (F): -4.322 0.012 0.162 -0.816 -0.214 0.517 RESID 34 (G): 0.364 ----- 0.412 -0.290 ----- -0.039 RESID 35 (N): -0.405 -0.006 0.115 -0.331 -0.809 0.359 RESID 36 (L): -0.895 0.074 -0.060 -0.146 0.800 -0.247 RESID 37 (Q): -0.212 -0.030 0.412 0.881 -0.237 -0.787 RESID 38 (K): 1.969 -0.304 -0.154 1.157 -0.782 0.707 RESID 39 (E): -0.832 -0.193 -0.967 0.084 0.224 0.119 RESID 40 (H): -2.325 -0.019 1.210 0.299 1.026 -0.139 RESID 41 (G): -0.209 ----- 0.334 1.837 ----- -0.091 RESID 42 (L): -4.339 -0.098 0.154 -0.426 0.379 -0.437 RESID 43 (G): 0.125 ----- -1.021 -0.267 ----- 0.344 RESID 44 (K): 1.088 -0.065 -0.587 1.405 -0.906 -0.328 RESID 45 (A): -2.274 -0.129 0.904 0.351 -0.490 0.033 RESID 46 (A): -1.471 -0.079 0.649 -0.179 -0.130 -0.643 RESID 47 (V): 1.211 -0.136 -1.105 0.051 -0.447 -0.243 RESID 48 (V): -0.354 -0.107 0.460 -0.152 0.631 0.308 RESID 49 (K): -1.527 0.075 -0.031 -0.527 0.329 -0.388 RESID 50 (A): -2.073 -0.050 -0.228 -0.100 0.919 0.076 RESID 51 (L): -0.833 -0.096 -0.913 0.115 -0.807 0.058 RESID 52 (D): -1.338 0.000 -0.229 0.303 0.741 -0.209 RESID 53 (Q): -0.233 -0.154 -0.060 0.931 0.015 0.261 RESID 54 (L): -0.647 -0.042 0.733 -0.007 1.784 0.158 RESID 55 (A): 1.345 -0.026 2.170 0.252 -0.972 0.315 RESID 56 (Q): 4.054 -0.031 0.558 1.196 -0.587 0.558 RESID 57 (E): -0.329 -0.036 -0.052 0.138 0.557 0.177 RESID 58 (G): 0.929 ----- -0.871 0.129 ----- -0.026 RESID 59 (K): -0.323 -0.218 0.044 0.812 0.668 -0.333 RESID 60 (I): -5.272 -0.095 -1.332 -0.642 -0.937 -0.174 RESID 61 (K): -0.462 -0.082 -0.588 -0.594 -0.598 0.026 RESID 62 (E): -2.025 0.108 0.113 -0.774 0.951 -0.111 RESID 63 (K): -0.508 -0.088 -0.732 -0.142 -0.122 0.073 RESID 64 (T): -2.155 -0.022 -0.105 -0.187 0.380 -0.046 RESID 65 (Y): -0.747 0.196 -0.376 -0.488 1.579 -0.216 RESID 67 (K): -3.976 -0.294 0.099 0.373 -1.159 -0.486 RESID 68 (Q): -0.868 0.055 -0.504 0.459 0.217 0.208 RESID 69 (K): 2.592 -0.368 0.330 0.568 -1.522 -0.227 RESID 70 (I): -0.953 -0.181 -0.948 -1.390 -0.583 -0.138 RESID 71 (Y): -4.617 -0.051 0.633 0.842 0.640 -0.523 RESID 72 (F): -2.432 -0.193 -0.586 -0.213 -2.036 -0.280 RESID 73 (A): 0.207 0.357 -0.611 -0.955 0.576 -0.038 DATA CS_STAT_INFO N RMS: 2.005 ppm Count: 58 Average Difference: 0.957 +/- 1.777 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 65 Average Difference: 0.013 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.741 ppm Count: 59 Average Difference: 0.141 +/- 0.734 ppm DATA CS_STAT_INFO CA RMS: 0.659 ppm Count: 60 Average Difference: -0.099 +/- 0.657 ppm DATA CS_STAT_INFO CB RMS: 0.866 ppm Count: 55 Average Difference: -0.053 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 58 Average Difference: 0.034 +/- 0.357 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.160 -0.200 RESID 13 (P): C 177.740 177.740 179.063 -1.323 RESID 13 (P): CA 66.980 66.980 66.144 0.836 RESID 13 (P): CB 30.420 30.420 30.971 -0.551 RESID 14 (G): N 103.910 103.910 105.796 -1.886 RESID 14 (G): C 176.450 176.450 176.505 -0.055 RESID 14 (G): CA 47.200 47.200 46.748 0.452 RESID 14 (G): H 7.620 7.620 8.344 -0.724 RESID 15 (I): N 122.900 122.900 123.317 -0.417 RESID 15 (I): HA 3.470 3.470 3.576 -0.106 RESID 15 (I): C 178.810 178.810 177.975 0.835 RESID 15 (I): CA 64.740 64.740 65.298 -0.558 RESID 15 (I): CB 38.780 38.780 37.803 0.976 RESID 15 (I): H 7.660 7.660 7.605 0.055 RESID 16 (I): N 120.300 120.300 119.892 0.408 RESID 16 (I): HA 3.330 3.330 3.674 -0.344 RESID 16 (I): C 176.680 176.680 177.982 -1.302 RESID 16 (I): CA 65.450 65.450 65.405 0.045 RESID 16 (I): CB 37.870 37.870 37.841 0.029 RESID 16 (I): H 8.130 8.130 8.293 -0.163 RESID 17 (L): N 120.680 120.680 121.145 -0.465 RESID 17 (L): HA 3.860 3.860 3.951 -0.091 RESID 17 (L): C 177.830 177.830 178.309 -0.479 RESID 17 (L): CA 58.560 58.560 58.638 -0.078 RESID 17 (L): CB 41.640 41.640 41.533 0.107 RESID 17 (L): H 8.560 8.560 8.259 0.301 RESID 18 (R): N 116.160 116.160 118.288 -2.128 RESID 18 (R): HA 4.080 4.080 3.927 0.153 RESID 18 (R): C 178.250 178.250 178.494 -0.244 RESID 18 (R): CA 59.320 59.320 59.441 -0.121 RESID 18 (R): CB 29.590 29.590 29.959 -0.369 RESID 18 (R): H 7.580 7.580 7.912 -0.332 RESID 19 (Y): N 119.280 119.280 120.922 -1.642 RESID 19 (Y): HA 4.350 4.350 4.196 0.154 RESID 19 (Y): C 177.480 177.480 177.913 -0.433 RESID 19 (Y): CA 61.560 61.560 61.497 0.063 RESID 19 (Y): CB 38.400 38.400 38.270 0.130 RESID 19 (Y): H 7.820 7.820 8.079 -0.259 RESID 20 (L): N 117.650 117.650 118.598 -0.948 RESID 20 (L): HA 3.920 3.920 3.858 0.062 RESID 20 (L): C 181.270 181.270 179.592 1.678 RESID 20 (L): CA 58.350 58.350 57.597 0.753 RESID 20 (L): CB 41.630 41.630 41.721 -0.090 RESID 20 (L): H 8.610 8.610 8.654 -0.044 RESID 21 (Q): N 119.530 119.530 118.705 0.825 RESID 21 (Q): HA 3.920 3.920 4.090 -0.170 RESID 21 (Q): C 177.950 177.950 178.253 -0.303 RESID 21 (Q): CA 58.840 58.840 58.707 0.133 RESID 21 (Q): CB 28.400 28.400 28.887 -0.488 RESID 21 (Q): H 8.630 8.630 8.167 0.463 RESID 22 (E): N 118.500 118.500 118.795 -0.295 RESID 22 (E): HA 4.010 4.010 4.111 -0.101 RESID 22 (E): C 178.790 178.790 178.218 0.572 RESID 22 (E): CA 58.630 58.630 58.585 0.045 RESID 22 (E): CB 29.870 29.870 29.909 -0.039 RESID 22 (E): H 8.260 8.260 8.091 0.169 RESID 23 (Q): N 115.130 115.130 116.729 -1.599 RESID 23 (Q): HA 3.970 3.970 4.235 -0.265 RESID 23 (Q): C 177.150 177.150 176.551 0.599 RESID 23 (Q): CA 56.500 56.500 56.419 0.081 RESID 23 (Q): CB 30.350 30.350 29.332 1.018 RESID 23 (Q): H 8.110 8.110 7.805 0.305 RESID 24 (N): N 113.770 113.770 113.634 0.136 RESID 24 (N): HA 4.550 4.550 4.338 0.212 RESID 24 (N): C 173.280 173.280 174.118 -0.838 RESID 24 (N): CA 53.860 53.860 54.440 -0.580 RESID 24 (N): CB 37.840 37.840 37.218 0.622 RESID 24 (N): H 8.000 8.000 8.298 -0.298 RESID 25 (R): N 113.220 113.220 117.816 -4.596 RESID 25 (R): HA 4.730 4.730 4.736 -0.006 RESID 25 (R): C 172.740 172.740 173.563 -0.823 RESID 25 (R): CA 53.390 53.390 52.556 0.834 RESID 25 (R): CB 31.500 31.500 31.893 -0.393 RESID 25 (R): H 7.100 7.100 7.767 -0.667 RESID 26 (P): HA 5.300 5.300 4.822 0.478 RESID 26 (P): CA 61.330 61.330 62.356 -1.026 RESID 26 (P): CB 32.690 32.690 32.152 0.538 RESID 27 (Y): N 118.560 118.560 122.541 -3.981 RESID 27 (Y): HA 5.160 5.160 4.802 0.358 RESID 27 (Y): C 175.960 175.960 175.912 0.048 RESID 27 (Y): CA 57.620 57.620 56.861 0.759 RESID 27 (Y): CB 45.830 45.830 42.601 3.229 RESID 27 (Y): H 9.040 9.040 9.022 0.018 RESID 28 (S): N 117.540 117.540 119.014 -1.474 RESID 28 (S): HA 5.290 5.290 5.014 0.276 RESID 28 (S): C 175.120 175.120 176.115 -0.995 RESID 28 (S): CA 56.790 56.790 57.749 -0.959 RESID 28 (S): CB 65.290 65.290 65.098 0.192 RESID 28 (S): H 9.590 9.590 9.248 0.342 RESID 29 (A): N 122.480 122.480 123.384 -0.904 RESID 29 (A): HA 3.890 3.890 4.082 -0.192 RESID 29 (A): C 179.570 179.570 180.039 -0.469 RESID 29 (A): CA 55.690 55.690 55.707 -0.017 RESID 29 (A): CB 18.940 18.940 18.697 0.243 RESID 29 (A): H 9.830 9.830 8.888 0.942 RESID 30 (Q): N 116.680 116.680 117.455 -0.775 RESID 30 (Q): HA 4.000 4.000 4.210 -0.210 RESID 30 (Q): C 178.110 178.110 178.413 -0.303 RESID 30 (Q): CA 59.020 59.020 58.853 0.167 RESID 30 (Q): CB 27.910 27.910 28.681 -0.771 RESID 30 (Q): H 8.580 8.580 8.419 0.161 RESID 31 (D): N 120.540 120.540 121.799 -1.259 RESID 31 (D): HA 4.570 4.570 4.499 0.071 RESID 31 (D): C 178.000 178.000 178.945 -0.945 RESID 31 (D): CA 57.070 57.070 57.583 -0.513 RESID 31 (D): CB 41.010 41.010 40.758 0.252 RESID 31 (D): H 7.950 7.950 8.262 -0.312 RESID 32 (V): N 120.050 120.050 119.574 0.476 RESID 32 (V): HA 3.110 3.110 3.446 -0.336 RESID 32 (V): C 176.700 176.700 177.693 -0.993 RESID 32 (V): CA 67.680 67.680 66.105 1.575 RESID 32 (V): CB 31.010 31.010 31.829 -0.819 RESID 32 (V): H 8.220 8.220 8.292 -0.072 RESID 33 (F): N 116.980 116.980 121.470 -4.490 RESID 33 (F): HA 4.130 4.130 4.132 -0.002 RESID 33 (F): C 177.340 177.340 177.167 0.173 RESID 33 (F): CA 60.180 60.180 60.888 -0.708 RESID 33 (F): CB 38.420 38.420 38.534 -0.114 RESID 33 (F): H 8.290 8.290 7.705 0.585 RESID 34 (G): N 105.970 105.970 106.037 -0.067 RESID 34 (G): C 176.440 176.440 176.016 0.424 RESID 34 (G): CA 46.760 46.760 47.168 -0.408 RESID 34 (G): H 8.560 8.560 8.626 -0.066 RESID 35 (N): N 119.330 119.330 120.358 -1.028 RESID 35 (N): HA 4.500 4.500 4.479 0.021 RESID 35 (N): C 177.080 177.080 177.480 -0.400 RESID 35 (N): CA 54.580 54.580 55.315 -0.735 RESID 35 (N): CB 37.710 37.710 38.362 -0.652 RESID 35 (N): H 8.270 8.270 7.878 0.392 RESID 36 (L): N 117.960 117.960 119.731 -1.771 RESID 36 (L): HA 4.480 4.480 4.321 0.159 RESID 36 (L): C 177.990 177.990 178.587 -0.597 RESID 36 (L): CA 55.090 55.090 55.965 -0.875 RESID 36 (L): CB 42.270 42.270 41.305 0.965 RESID 36 (L): H 7.450 7.450 7.947 -0.497 RESID 37 (Q): N 121.190 121.190 121.073 0.117 RESID 37 (Q): HA 3.850 3.850 3.937 -0.087 RESID 37 (Q): C 178.240 178.240 178.077 0.163 RESID 37 (Q): CA 60.280 60.280 59.266 1.014 RESID 37 (Q): CB 27.980 27.980 28.241 -0.261 RESID 37 (Q): H 7.310 7.310 8.342 -1.032 RESID 38 (K): N 119.590 119.590 118.212 1.378 RESID 38 (K): HA 3.860 3.860 4.119 -0.259 RESID 38 (K): C 178.090 178.090 178.512 -0.422 RESID 38 (K): CA 59.400 59.400 58.557 0.843 RESID 38 (K): CB 31.700 31.700 32.525 -0.825 RESID 38 (K): H 8.500 8.500 7.483 1.017 RESID 39 (E): N 116.720 116.720 117.536 -0.816 RESID 39 (E): HA 3.920 3.920 4.094 -0.174 RESID 39 (E): C 176.580 176.580 177.916 -1.336 RESID 39 (E): CA 58.250 58.250 58.408 -0.159 RESID 39 (E): CB 30.480 30.480 30.216 0.264 RESID 39 (E): H 8.290 8.290 7.932 0.358 RESID 40 (H): N 112.640 112.640 114.852 -2.212 RESID 40 (H): HA 4.710 4.710 4.725 -0.015 RESID 40 (H): C 176.970 176.970 175.773 1.197 RESID 40 (H): CA 56.630 56.630 56.324 0.306 RESID 40 (H): CB 32.970 32.970 31.632 1.338 RESID 40 (H): H 7.640 7.640 7.710 -0.070 RESID 41 (G): N 108.210 108.210 108.283 -0.073 RESID 41 (G): C 174.560 174.560 174.178 0.382 RESID 41 (G): CA 47.180 47.180 45.240 1.940 RESID 41 (G): H 8.100 8.100 8.131 -0.031 RESID 42 (L): N 117.300 117.300 121.483 -4.183 RESID 42 (L): HA 4.310 4.310 4.430 -0.120 RESID 42 (L): C 177.790 177.790 177.626 0.164 RESID 42 (L): CA 54.410 54.410 54.788 -0.378 RESID 42 (L): CB 42.820 42.820 42.525 0.295 RESID 42 (L): H 6.850 6.850 7.406 -0.556 RESID 43 (G): N 109.450 109.450 108.918 0.532 RESID 43 (G): C 173.630 173.630 174.627 -0.997 RESID 43 (G): CA 44.340 44.340 44.570 -0.230 RESID 43 (G): H 8.690 8.690 8.311 0.379 RESID 44 (K): N 123.130 123.130 121.514 1.616 RESID 44 (K): HA 3.180 3.180 3.149 0.031 RESID 44 (K): C 177.960 177.960 178.510 -0.550 RESID 44 (K): CA 60.450 60.450 58.997 1.453 RESID 44 (K): CB 30.950 30.950 31.850 -0.900 RESID 44 (K): H 8.320 8.320 8.646 -0.326 RESID 45 (A): N 119.150 119.150 121.467 -2.317 RESID 45 (A): HA 3.970 3.970 4.080 -0.110 RESID 45 (A): C 180.320 180.320 179.435 0.885 RESID 45 (A): CA 54.980 54.980 54.680 0.300 RESID 45 (A): CB 17.380 17.380 17.838 -0.458 RESID 45 (A): H 8.360 8.360 8.327 0.033 RESID 46 (A): N 120.560 120.560 121.920 -1.360 RESID 46 (A): HA 4.030 4.030 4.094 -0.064 RESID 46 (A): C 180.760 180.760 180.125 0.635 RESID 46 (A): CA 54.530 54.530 54.724 -0.195 RESID 46 (A): CB 18.070 18.070 18.195 -0.125 RESID 46 (A): H 7.530 7.530 8.168 -0.638 RESID 47 (V): N 120.280 120.280 118.984 1.296 RESID 47 (V): HA 3.380 3.380 3.518 -0.138 RESID 47 (V): C 176.860 176.860 177.949 -1.089 RESID 47 (V): CA 66.720 66.720 66.622 0.098 RESID 47 (V): CB 31.420 31.420 31.907 -0.487 RESID 47 (V): H 7.910 7.910 8.009 -0.099 RESID 48 (V): N 119.370 119.370 119.650 -0.280 RESID 48 (V): HA 3.350 3.350 3.442 -0.092 RESID 48 (V): C 178.200 178.200 177.719 0.481 RESID 48 (V): CA 66.860 66.860 67.018 -0.158 RESID 48 (V): CB 31.980 31.980 31.336 0.644 RESID 48 (V): H 8.240 8.240 8.105 0.135 RESID 49 (K): N 117.640 117.640 119.036 -1.396 RESID 49 (K): HA 4.080 4.080 3.997 0.083 RESID 49 (K): C 178.920 178.920 178.896 0.024 RESID 49 (K): CA 58.990 58.990 59.527 -0.537 RESID 49 (K): CB 32.520 32.520 32.181 0.339 RESID 49 (K): H 7.830 7.830 8.148 -0.318 RESID 50 (A): N 120.810 120.810 122.924 -2.114 RESID 50 (A): HA 4.060 4.060 4.107 -0.047 RESID 50 (A): C 179.390 179.390 179.608 -0.218 RESID 50 (A): CA 54.800 54.800 54.879 -0.079 RESID 50 (A): CB 19.000 19.000 18.051 0.949 RESID 50 (A): H 7.920 7.920 7.802 0.118 RESID 51 (L): N 118.510 118.510 119.234 -0.724 RESID 51 (L): HA 3.560 3.560 3.635 -0.075 RESID 51 (L): C 177.800 177.800 178.776 -0.976 RESID 51 (L): CA 58.210 58.210 58.086 0.124 RESID 51 (L): CB 40.290 40.290 41.072 -0.782 RESID 51 (L): H 8.210 8.210 8.176 0.034 RESID 52 (D): N 116.940 116.940 118.391 -1.451 RESID 52 (D): HA 4.520 4.520 4.530 -0.010 RESID 52 (D): C 178.800 178.800 178.963 -0.163 RESID 52 (D): CA 57.400 57.400 56.969 0.431 RESID 52 (D): CB 40.910 40.910 40.248 0.662 RESID 52 (D): H 7.710 7.710 7.740 -0.030 RESID 53 (Q): N 120.360 120.360 120.807 -0.447 RESID 53 (Q): HA 3.980 3.980 4.099 -0.119 RESID 53 (Q): C 178.310 178.310 178.471 -0.161 RESID 53 (Q): CA 59.370 59.370 58.386 0.984 RESID 53 (Q): CB 28.340 28.340 28.349 -0.009 RESID 53 (Q): H 8.200 8.200 7.963 0.237 RESID 54 (L): N 118.990 118.990 119.313 -0.323 RESID 54 (L): HA 3.980 3.980 4.085 -0.105 RESID 54 (L): C 179.660 179.660 178.947 0.713 RESID 54 (L): CA 57.750 57.750 57.642 0.109 RESID 54 (L): CB 43.440 43.440 41.706 1.734 RESID 54 (L): H 8.500 8.500 8.439 0.061 RESID 55 (A): N 122.270 122.270 121.714 0.556 RESID 55 (A): HA 4.370 4.370 4.384 -0.014 RESID 55 (A): C 181.940 181.940 179.896 2.044 RESID 55 (A): CA 54.710 54.710 54.530 0.180 RESID 55 (A): CB 17.590 17.590 18.679 -1.089 RESID 55 (A): H 8.350 8.350 7.742 0.608 RESID 56 (Q): N 122.320 122.320 116.987 5.333 RESID 56 (Q): HA 4.070 4.070 4.073 -0.003 RESID 56 (Q): C 178.840 178.840 178.307 0.533 RESID 56 (Q): CA 59.180 59.180 57.966 1.214 RESID 56 (Q): CB 28.050 28.050 29.006 -0.956 RESID 56 (Q): H 8.610 8.610 8.127 0.483 RESID 57 (E): N 115.890 115.890 117.543 -1.653 RESID 57 (E): HA 4.220 4.220 4.313 -0.093 RESID 57 (E): C 177.000 177.000 176.609 0.391 RESID 57 (E): CA 56.680 56.680 56.216 0.464 RESID 57 (E): CB 30.790 30.790 29.874 0.916 RESID 57 (E): H 8.060 8.060 7.724 0.336 RESID 58 (G): N 107.440 107.440 107.120 0.320 RESID 58 (G): C 174.340 174.340 175.069 -0.729 RESID 58 (G): CA 45.580 45.580 45.793 -0.213 RESID 58 (G): H 7.920 7.920 7.687 0.233 RESID 59 (K): N 118.190 118.190 119.008 -0.818 RESID 59 (K): HA 4.160 4.160 4.434 -0.274 RESID 59 (K): C 176.150 176.150 176.175 -0.025 RESID 59 (K): CA 57.790 57.790 57.529 0.261 RESID 59 (K): CB 34.180 34.180 33.766 0.414 RESID 59 (K): H 8.170 8.170 8.471 -0.301 RESID 60 (I): N 107.860 107.860 113.475 -5.615 RESID 60 (I): HA 4.570 4.570 4.466 0.104 RESID 60 (I): C 172.900 172.900 174.142 -1.242 RESID 60 (I): CA 58.540 58.540 59.069 -0.529 RESID 60 (I): CB 40.910 40.910 41.248 -0.338 RESID 60 (I): H 7.140 7.140 7.318 -0.178 RESID 61 (K): N 119.750 119.750 121.588 -1.838 RESID 61 (K): HA 4.410 4.410 4.538 -0.128 RESID 61 (K): C 173.930 173.930 174.625 -0.695 RESID 61 (K): CA 54.260 54.260 54.884 -0.624 RESID 61 (K): CB 34.670 34.670 34.874 -0.205 RESID 61 (K): H 8.670 8.670 8.435 0.235 RESID 62 (E): N 117.580 117.580 119.714 -2.134 RESID 62 (E): HA 5.140 5.140 5.038 0.102 RESID 62 (E): C 175.630 175.630 175.070 0.560 RESID 62 (E): CA 53.580 53.580 54.504 -0.924 RESID 62 (E): CB 33.910 33.910 32.785 1.125 RESID 62 (E): H 8.130 8.130 8.270 -0.140 RESID 63 (K): N 122.890 122.890 123.979 -1.089 RESID 63 (K): HA 4.550 4.550 4.612 -0.062 RESID 63 (K): C 174.510 174.510 175.200 -0.690 RESID 63 (K): CA 55.010 55.010 55.225 -0.215 RESID 63 (K): CB 36.280 36.280 36.191 0.089 RESID 63 (K): H 8.880 8.880 8.844 0.036 RESID 64 (T): N 117.560 117.560 120.289 -2.729 RESID 64 (T): HA 4.760 4.760 4.490 0.270 RESID 64 (T): C 173.870 173.870 173.941 -0.071 RESID 64 (T): CA 62.120 62.120 62.440 -0.320 RESID 64 (T): CB 69.740 69.740 69.340 0.400 RESID 64 (T): H 8.410 8.410 8.480 -0.070 RESID 65 (Y): N 127.630 127.630 128.435 -0.805 RESID 65 (Y): HA 4.710 4.710 4.513 0.197 RESID 65 (Y): C 175.780 175.780 176.100 -0.320 RESID 65 (Y): CA 56.530 56.530 56.902 -0.372 RESID 65 (Y): CB 39.220 39.220 37.354 1.866 RESID 65 (Y): H 8.770 8.770 9.094 -0.324 RESID 67 (K): N 120.220 120.220 124.772 -4.552 RESID 67 (K): HA 4.200 4.200 4.417 -0.217 RESID 67 (K): C 175.890 175.890 175.897 -0.007 RESID 67 (K): CA 56.300 56.300 56.178 0.122 RESID 67 (K): CB 32.180 32.180 33.264 -1.084 RESID 67 (K): H 8.110 8.110 8.619 -0.509 RESID 68 (Q): N 119.090 119.090 119.952 -0.862 RESID 68 (Q): HA 4.680 4.680 4.596 0.084 RESID 68 (Q): C 174.080 174.080 174.379 -0.299 RESID 68 (Q): CA 54.800 54.800 54.913 -0.112 RESID 68 (Q): CB 31.590 31.590 31.909 -0.319 RESID 68 (Q): H 7.920 7.920 7.607 0.313 RESID 69 (K): N 123.400 123.400 122.283 1.117 RESID 69 (K): HA 4.740 4.740 4.911 -0.171 RESID 69 (K): C 175.820 175.820 175.456 0.364 RESID 69 (K): CA 56.090 56.090 55.593 0.497 RESID 69 (K): CB 33.910 33.910 34.985 -1.075 RESID 69 (K): H 8.370 8.370 8.719 -0.349 RESID 70 (I): N 120.640 120.640 121.323 -0.683 RESID 70 (I): HA 4.560 4.560 4.729 -0.169 RESID 70 (I): C 173.330 173.330 174.304 -0.974 RESID 70 (I): CA 59.050 59.050 60.476 -1.426 RESID 70 (I): CB 40.680 40.680 41.166 -0.486 RESID 70 (I): H 8.780 8.780 8.894 -0.114 RESID 71 (Y): N 120.200 120.200 124.911 -4.711 RESID 71 (Y): HA 5.590 5.590 5.482 0.108 RESID 71 (Y): C 175.840 175.840 175.146 0.694 RESID 71 (Y): CA 56.810 56.810 56.067 0.743 RESID 71 (Y): CB 42.520 42.520 41.728 0.792 RESID 71 (Y): H 8.810 8.810 9.361 -0.551 RESID 72 (F): N 113.950 113.950 116.320 -2.370 RESID 72 (F): HA 5.000 5.000 5.180 -0.180 RESID 72 (F): C 172.950 172.950 173.402 -0.452 RESID 72 (F): CA 55.710 55.710 56.238 -0.528 RESID 72 (F): CB 40.050 40.050 41.946 -1.896 RESID 72 (F): H 8.470 8.470 8.772 -0.302 RESID 73 (A): N 123.890 123.890 123.332 0.558 RESID 73 (A): HA 4.540 4.540 4.306 0.234 RESID 73 (A): C 176.090 176.090 176.122 -0.032 RESID 73 (A): CA 51.470 51.470 51.776 -0.306 RESID 73 (A): CB 19.980 19.980 19.983 -0.003 RESID 73 (A): H 8.850 8.850 8.852 -0.002 N HA C CA CB H RESID 14 (G): -1.886 ----- -0.055 0.452 ----- -0.724 RESID 15 (I): -0.417 -0.106 0.835 -0.558 0.976 0.055 RESID 16 (I): 0.408 -0.344 -1.302 0.045 0.029 -0.163 RESID 17 (L): -0.465 -0.091 -0.479 -0.078 0.107 0.301 RESID 18 (R): -2.128 0.153 -0.244 -0.121 -0.369 -0.332 RESID 19 (Y): -1.642 0.154 -0.433 0.063 0.130 -0.259 RESID 20 (L): -0.948 0.062 1.678 0.753 -0.090 -0.044 RESID 21 (Q): 0.825 -0.170 -0.303 0.133 -0.488 0.463 RESID 22 (E): -0.295 -0.101 0.572 0.045 -0.039 0.169 RESID 23 (Q): -1.599 -0.265 0.599 0.081 1.018 0.305 RESID 24 (N): 0.136 0.212 -0.838 -0.580 0.622 -0.298 RESID 25 (R): -4.596 -0.006 -0.823 0.834 -0.393 -0.667 RESID 26 (P): ----- 0.478 ----- -1.026 0.538 ----- RESID 27 (Y): -3.981 0.358 0.048 0.759 3.229 0.018 RESID 28 (S): -1.474 0.276 -0.995 -0.959 0.192 0.342 RESID 29 (A): -0.904 -0.192 -0.469 -0.017 0.243 0.942 RESID 30 (Q): -0.775 -0.210 -0.303 0.167 -0.771 0.161 RESID 31 (D): -1.259 0.071 -0.945 -0.513 0.252 -0.312 RESID 32 (V): 0.476 -0.336 -0.993 1.575 -0.819 -0.072 RESID 33 (F): -4.490 -0.002 0.173 -0.708 -0.114 0.585 RESID 34 (G): -0.067 ----- 0.424 -0.408 ----- -0.066 RESID 35 (N): -1.028 0.021 -0.400 -0.735 -0.652 0.392 RESID 36 (L): -1.771 0.159 -0.597 -0.875 0.965 -0.497 RESID 37 (Q): 0.117 -0.087 0.163 1.014 -0.261 -1.032 RESID 38 (K): 1.378 -0.259 -0.422 0.843 -0.825 1.017 RESID 39 (E): -0.816 -0.174 -1.336 -0.159 0.264 0.358 RESID 40 (H): -2.212 -0.015 1.197 0.306 1.338 -0.070 RESID 41 (G): -0.073 ----- 0.382 1.940 ----- -0.031 RESID 42 (L): -4.183 -0.120 0.164 -0.378 0.295 -0.556 RESID 43 (G): 0.532 ----- -0.997 -0.230 ----- 0.379 RESID 44 (K): 1.616 0.031 -0.550 1.453 -0.900 -0.326 RESID 45 (A): -2.317 -0.110 0.885 0.300 -0.458 0.033 RESID 46 (A): -1.360 -0.064 0.635 -0.195 -0.125 -0.638 RESID 47 (V): 1.296 -0.138 -1.089 0.098 -0.487 -0.099 RESID 48 (V): -0.280 -0.092 0.481 -0.158 0.644 0.135 RESID 49 (K): -1.396 0.083 0.024 -0.537 0.339 -0.318 RESID 50 (A): -2.114 -0.047 -0.218 -0.079 0.949 0.118 RESID 51 (L): -0.724 -0.075 -0.976 0.124 -0.782 0.034 RESID 52 (D): -1.451 -0.010 -0.163 0.431 0.662 -0.030 RESID 53 (Q): -0.447 -0.119 -0.161 0.984 -0.009 0.237 RESID 54 (L): -0.323 -0.105 0.713 0.109 1.734 0.061 RESID 55 (A): 0.556 -0.014 2.044 0.180 -1.089 0.608 RESID 56 (Q): 5.333 -0.003 0.533 1.214 -0.956 0.483 RESID 57 (E): -1.653 -0.093 0.391 0.464 0.916 0.336 RESID 58 (G): 0.320 ----- -0.729 -0.213 ----- 0.233 RESID 59 (K): -0.818 -0.274 -0.025 0.261 0.414 -0.301 RESID 60 (I): -5.615 0.104 -1.242 -0.529 -0.338 -0.178 RESID 61 (K): -1.838 -0.128 -0.695 -0.624 -0.205 0.235 RESID 62 (E): -2.134 0.102 0.560 -0.924 1.125 -0.140 RESID 63 (K): -1.089 -0.062 -0.690 -0.215 0.089 0.036 RESID 64 (T): -2.729 0.270 -0.071 -0.320 0.400 -0.070 RESID 65 (Y): -0.805 0.197 -0.320 -0.372 1.866 -0.324 RESID 67 (K): -4.552 -0.217 -0.007 0.122 -1.084 -0.509 RESID 68 (Q): -0.862 0.084 -0.299 -0.112 -0.319 0.313 RESID 69 (K): 1.117 -0.171 0.364 0.497 -1.075 -0.349 RESID 70 (I): -0.683 -0.169 -0.974 -1.426 -0.486 -0.114 RESID 71 (Y): -4.711 0.108 0.694 0.743 0.792 -0.551 RESID 72 (F): -2.370 -0.180 -0.452 -0.528 -1.896 -0.302 RESID 73 (A): 0.558 0.234 -0.032 -0.306 -0.003 -0.002 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 58 Average Difference: 1.080 +/- 1.841 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 65 Average Difference: -0.005 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.742 ppm Count: 59 Average Difference: 0.142 +/- 0.735 ppm DATA CS_STAT_INFO CA RMS: 0.666 ppm Count: 60 Average Difference: -0.049 +/- 0.670 ppm DATA CS_STAT_INFO CB RMS: 0.866 ppm Count: 55 Average Difference: -0.083 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 58 Average Difference: 0.018 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.163 -0.203 RESID 13 (P): C 177.740 177.740 179.059 -1.319 RESID 13 (P): CA 66.980 66.980 66.179 0.801 RESID 13 (P): CB 30.420 30.420 30.979 -0.559 RESID 14 (G): N 103.910 103.910 105.770 -1.860 RESID 14 (G): C 176.450 176.450 176.551 -0.101 RESID 14 (G): CA 47.200 47.200 46.734 0.466 RESID 14 (G): H 7.620 7.620 8.345 -0.725 RESID 15 (I): N 122.900 122.900 123.360 -0.460 RESID 15 (I): HA 3.470 3.470 3.564 -0.094 RESID 15 (I): C 178.810 178.810 177.942 0.868 RESID 15 (I): CA 64.740 64.740 65.371 -0.631 RESID 15 (I): CB 38.780 38.780 37.802 0.978 RESID 15 (I): H 7.660 7.660 7.676 -0.016 RESID 16 (I): N 120.300 120.300 119.769 0.531 RESID 16 (I): HA 3.330 3.330 3.696 -0.366 RESID 16 (I): C 176.680 176.680 178.033 -1.353 RESID 16 (I): CA 65.450 65.450 65.380 0.070 RESID 16 (I): CB 37.870 37.870 37.905 -0.035 RESID 16 (I): H 8.130 8.130 8.357 -0.227 RESID 17 (L): N 120.680 120.680 121.134 -0.454 RESID 17 (L): HA 3.860 3.860 3.970 -0.110 RESID 17 (L): C 177.830 177.830 178.306 -0.476 RESID 17 (L): CA 58.560 58.560 58.582 -0.022 RESID 17 (L): CB 41.640 41.640 41.570 0.070 RESID 17 (L): H 8.560 8.560 8.208 0.352 RESID 18 (R): N 116.160 116.160 118.418 -2.258 RESID 18 (R): HA 4.080 4.080 3.924 0.156 RESID 18 (R): C 178.250 178.250 178.462 -0.212 RESID 18 (R): CA 59.320 59.320 59.461 -0.141 RESID 18 (R): CB 29.590 29.590 29.919 -0.329 RESID 18 (R): H 7.580 7.580 7.957 -0.377 RESID 19 (Y): N 119.280 119.280 120.912 -1.632 RESID 19 (Y): HA 4.350 4.350 4.214 0.136 RESID 19 (Y): C 177.480 177.480 177.919 -0.439 RESID 19 (Y): CA 61.560 61.560 61.344 0.216 RESID 19 (Y): CB 38.400 38.400 38.247 0.153 RESID 19 (Y): H 7.820 7.820 8.169 -0.349 RESID 20 (L): N 117.650 117.650 118.893 -1.243 RESID 20 (L): HA 3.920 3.920 3.884 0.036 RESID 20 (L): C 181.270 181.270 179.639 1.631 RESID 20 (L): CA 58.350 58.350 57.600 0.750 RESID 20 (L): CB 41.630 41.630 41.733 -0.103 RESID 20 (L): H 8.610 8.610 8.513 0.097 RESID 21 (Q): N 119.530 119.530 118.590 0.940 RESID 21 (Q): HA 3.920 3.920 4.102 -0.182 RESID 21 (Q): C 177.950 177.950 178.248 -0.298 RESID 21 (Q): CA 58.840 58.840 58.635 0.205 RESID 21 (Q): CB 28.400 28.400 28.921 -0.520 RESID 21 (Q): H 8.630 8.630 8.224 0.406 RESID 22 (E): N 118.500 118.500 118.895 -0.395 RESID 22 (E): HA 4.010 4.010 4.100 -0.090 RESID 22 (E): C 178.790 178.790 178.225 0.565 RESID 22 (E): CA 58.630 58.630 58.649 -0.019 RESID 22 (E): CB 29.870 29.870 29.890 -0.020 RESID 22 (E): H 8.260 8.260 8.169 0.091 RESID 23 (Q): N 115.130 115.130 116.443 -1.313 RESID 23 (Q): HA 3.970 3.970 4.259 -0.289 RESID 23 (Q): C 177.150 177.150 176.475 0.675 RESID 23 (Q): CA 56.500 56.500 56.188 0.312 RESID 23 (Q): CB 30.350 30.350 29.343 1.007 RESID 23 (Q): H 8.110 8.110 7.794 0.316 RESID 24 (N): N 113.770 113.770 113.592 0.178 RESID 24 (N): HA 4.550 4.550 4.364 0.186 RESID 24 (N): C 173.280 173.280 174.128 -0.848 RESID 24 (N): CA 53.860 53.860 54.419 -0.559 RESID 24 (N): CB 37.840 37.840 37.233 0.607 RESID 24 (N): H 8.000 8.000 8.244 -0.244 RESID 25 (R): N 113.220 113.220 117.807 -4.587 RESID 25 (R): HA 4.730 4.730 4.744 -0.014 RESID 25 (R): C 172.740 172.740 173.551 -0.811 RESID 25 (R): CA 53.390 53.390 52.574 0.816 RESID 25 (R): CB 31.500 31.500 31.942 -0.442 RESID 25 (R): H 7.100 7.100 7.642 -0.542 RESID 26 (P): HA 5.300 5.300 4.958 0.342 RESID 26 (P): CA 61.330 61.330 62.242 -0.912 RESID 26 (P): CB 32.690 32.690 32.359 0.331 RESID 27 (Y): N 118.560 118.560 121.942 -3.382 RESID 27 (Y): HA 5.160 5.160 4.807 0.353 RESID 27 (Y): C 175.960 175.960 176.018 -0.058 RESID 27 (Y): CA 57.620 57.620 56.911 0.709 RESID 27 (Y): CB 45.830 45.830 42.864 2.966 RESID 27 (Y): H 9.040 9.040 9.143 -0.103 RESID 28 (S): N 117.540 117.540 118.312 -0.772 RESID 28 (S): HA 5.290 5.290 5.130 0.160 RESID 28 (S): C 175.120 175.120 175.946 -0.826 RESID 28 (S): CA 56.790 56.790 57.199 -0.409 RESID 28 (S): CB 65.290 65.290 65.391 -0.101 RESID 28 (S): H 9.590 9.590 9.252 0.338 RESID 29 (A): N 122.480 122.480 122.529 -0.049 RESID 29 (A): HA 3.890 3.890 4.074 -0.184 RESID 29 (A): C 179.570 179.570 180.074 -0.504 RESID 29 (A): CA 55.690 55.690 55.704 -0.014 RESID 29 (A): CB 18.940 18.940 18.596 0.344 RESID 29 (A): H 9.830 9.830 9.184 0.646 RESID 30 (Q): N 116.680 116.680 118.062 -1.382 RESID 30 (Q): HA 4.000 4.000 4.203 -0.203 RESID 30 (Q): C 178.110 178.110 178.624 -0.514 RESID 30 (Q): CA 59.020 59.020 58.870 0.151 RESID 30 (Q): CB 27.910 27.910 28.610 -0.700 RESID 30 (Q): H 8.580 8.580 8.119 0.461 RESID 31 (D): N 120.540 120.540 121.605 -1.065 RESID 31 (D): HA 4.570 4.570 4.505 0.065 RESID 31 (D): C 178.000 178.000 178.958 -0.958 RESID 31 (D): CA 57.070 57.070 57.549 -0.479 RESID 31 (D): CB 41.010 41.010 40.758 0.252 RESID 31 (D): H 7.950 7.950 8.221 -0.271 RESID 32 (V): N 120.050 120.050 119.729 0.321 RESID 32 (V): HA 3.110 3.110 3.435 -0.325 RESID 32 (V): C 176.700 176.700 177.687 -0.987 RESID 32 (V): CA 67.680 67.680 66.063 1.617 RESID 32 (V): CB 31.010 31.010 31.869 -0.859 RESID 32 (V): H 8.220 8.220 8.267 -0.047 RESID 33 (F): N 116.980 116.980 121.287 -4.307 RESID 33 (F): HA 4.130 4.130 4.094 0.036 RESID 33 (F): C 177.340 177.340 177.194 0.146 RESID 33 (F): CA 60.180 60.180 61.223 -1.043 RESID 33 (F): CB 38.420 38.420 38.712 -0.292 RESID 33 (F): H 8.290 8.290 8.074 0.216 RESID 34 (G): N 105.970 105.970 105.320 0.650 RESID 34 (G): C 176.440 176.440 176.033 0.407 RESID 34 (G): CA 46.760 46.760 46.991 -0.231 RESID 34 (G): H 8.560 8.560 8.477 0.083 RESID 35 (N): N 119.330 119.330 119.468 -0.138 RESID 35 (N): HA 4.500 4.500 4.513 -0.013 RESID 35 (N): C 177.080 177.080 176.579 0.501 RESID 35 (N): CA 54.580 54.580 54.729 -0.149 RESID 35 (N): CB 37.710 37.710 38.515 -0.805 RESID 35 (N): H 8.270 8.270 7.860 0.410 RESID 36 (L): N 117.960 117.960 118.113 -0.153 RESID 36 (L): HA 4.480 4.480 4.426 0.054 RESID 36 (L): C 177.990 177.990 177.823 0.167 RESID 36 (L): CA 55.090 55.090 54.929 0.161 RESID 36 (L): CB 42.270 42.270 41.599 0.671 RESID 36 (L): H 7.450 7.450 7.667 -0.217 RESID 37 (Q): N 121.190 121.190 121.482 -0.292 RESID 37 (Q): HA 3.850 3.850 3.789 0.061 RESID 37 (Q): C 178.240 178.240 177.706 0.534 RESID 37 (Q): CA 60.280 60.280 59.444 0.836 RESID 37 (Q): CB 27.980 27.980 28.157 -0.177 RESID 37 (Q): H 7.310 7.310 7.927 -0.617 RESID 38 (K): N 119.590 119.590 117.446 2.144 RESID 38 (K): HA 3.860 3.860 4.184 -0.324 RESID 38 (K): C 178.090 178.090 177.974 0.116 RESID 38 (K): CA 59.400 59.400 58.094 1.306 RESID 38 (K): CB 31.700 31.700 32.444 -0.744 RESID 38 (K): H 8.500 8.500 8.067 0.433 RESID 39 (E): N 116.720 116.720 117.630 -0.910 RESID 39 (E): HA 3.920 3.920 4.137 -0.217 RESID 39 (E): C 176.580 176.580 177.107 -0.527 RESID 39 (E): CA 58.250 58.250 57.905 0.345 RESID 39 (E): CB 30.480 30.480 30.279 0.201 RESID 39 (E): H 8.290 8.290 8.161 0.129 RESID 40 (H): N 112.640 112.640 115.161 -2.521 RESID 40 (H): HA 4.710 4.710 4.726 -0.016 RESID 40 (H): C 176.970 176.970 175.725 1.245 RESID 40 (H): CA 56.630 56.630 56.382 0.248 RESID 40 (H): CB 32.970 32.970 32.206 0.764 RESID 40 (H): H 7.640 7.640 7.987 -0.347 RESID 41 (G): N 108.210 108.210 108.638 -0.428 RESID 41 (G): C 174.560 174.560 174.203 0.357 RESID 41 (G): CA 47.180 47.180 45.446 1.734 RESID 41 (G): H 8.100 8.100 8.224 -0.124 RESID 42 (L): N 117.300 117.300 121.717 -4.417 RESID 42 (L): HA 4.310 4.310 4.392 -0.082 RESID 42 (L): C 177.790 177.790 177.550 0.240 RESID 42 (L): CA 54.410 54.410 54.814 -0.404 RESID 42 (L): CB 42.820 42.820 42.387 0.433 RESID 42 (L): H 6.850 6.850 7.241 -0.391 RESID 43 (G): N 109.450 109.450 109.506 -0.056 RESID 43 (G): C 173.630 173.630 174.670 -1.040 RESID 43 (G): CA 44.340 44.340 44.531 -0.190 RESID 43 (G): H 8.690 8.690 8.350 0.340 RESID 44 (K): N 123.130 123.130 121.997 1.133 RESID 44 (K): HA 3.180 3.180 3.472 -0.292 RESID 44 (K): C 177.960 177.960 178.579 -0.619 RESID 44 (K): CA 60.450 60.450 59.194 1.256 RESID 44 (K): CB 30.950 30.950 31.931 -0.981 RESID 44 (K): H 8.320 8.320 8.657 -0.337 RESID 45 (A): N 119.150 119.150 121.385 -2.235 RESID 45 (A): HA 3.970 3.970 4.115 -0.145 RESID 45 (A): C 180.320 180.320 179.428 0.892 RESID 45 (A): CA 54.980 54.980 54.643 0.337 RESID 45 (A): CB 17.380 17.380 17.887 -0.507 RESID 45 (A): H 8.360 8.360 8.354 0.006 RESID 46 (A): N 120.560 120.560 122.032 -1.472 RESID 46 (A): HA 4.030 4.030 4.121 -0.091 RESID 46 (A): C 180.760 180.760 180.130 0.630 RESID 46 (A): CA 54.530 54.530 54.709 -0.179 RESID 46 (A): CB 18.070 18.070 18.208 -0.138 RESID 46 (A): H 7.530 7.530 8.192 -0.662 RESID 47 (V): N 120.280 120.280 119.141 1.139 RESID 47 (V): HA 3.380 3.380 3.521 -0.141 RESID 47 (V): C 176.860 176.860 177.973 -1.113 RESID 47 (V): CA 66.720 66.720 66.709 0.011 RESID 47 (V): CB 31.420 31.420 31.862 -0.442 RESID 47 (V): H 7.910 7.910 8.164 -0.254 RESID 48 (V): N 119.370 119.370 119.672 -0.302 RESID 48 (V): HA 3.350 3.350 3.464 -0.114 RESID 48 (V): C 178.200 178.200 177.807 0.393 RESID 48 (V): CA 66.860 66.860 66.988 -0.128 RESID 48 (V): CB 31.980 31.980 31.373 0.607 RESID 48 (V): H 8.240 8.240 7.936 0.304 RESID 49 (K): N 117.640 117.640 119.279 -1.639 RESID 49 (K): HA 4.080 4.080 4.039 0.041 RESID 49 (K): C 178.920 178.920 178.919 0.001 RESID 49 (K): CA 58.990 58.990 59.398 -0.408 RESID 49 (K): CB 32.520 32.520 32.243 0.277 RESID 49 (K): H 7.830 7.830 8.283 -0.453 RESID 50 (A): N 120.810 120.810 122.959 -2.149 RESID 50 (A): HA 4.060 4.060 4.101 -0.041 RESID 50 (A): C 179.390 179.390 179.635 -0.245 RESID 50 (A): CA 54.800 54.800 54.965 -0.166 RESID 50 (A): CB 19.000 19.000 18.083 0.917 RESID 50 (A): H 7.920 7.920 7.895 0.025 RESID 51 (L): N 118.510 118.510 119.003 -0.493 RESID 51 (L): HA 3.560 3.560 3.714 -0.154 RESID 51 (L): C 177.800 177.800 178.749 -0.949 RESID 51 (L): CA 58.210 58.210 58.005 0.205 RESID 51 (L): CB 40.290 40.290 41.145 -0.855 RESID 51 (L): H 8.210 8.210 8.154 0.056 RESID 52 (D): N 116.940 116.940 118.802 -1.862 RESID 52 (D): HA 4.520 4.520 4.382 0.138 RESID 52 (D): C 178.800 178.800 178.899 -0.099 RESID 52 (D): CA 57.400 57.400 57.485 -0.085 RESID 52 (D): CB 40.910 40.910 40.067 0.843 RESID 52 (D): H 7.710 7.710 7.970 -0.260 RESID 53 (Q): N 120.360 120.360 120.238 0.122 RESID 53 (Q): HA 3.980 3.980 4.142 -0.162 RESID 53 (Q): C 178.310 178.310 178.489 -0.179 RESID 53 (Q): CA 59.370 59.370 58.406 0.964 RESID 53 (Q): CB 28.340 28.340 28.403 -0.063 RESID 53 (Q): H 8.200 8.200 7.898 0.302 RESID 54 (L): N 118.990 118.990 119.763 -0.773 RESID 54 (L): HA 3.980 3.980 4.080 -0.100 RESID 54 (L): C 179.660 179.660 178.955 0.705 RESID 54 (L): CA 57.750 57.750 57.663 0.087 RESID 54 (L): CB 43.440 43.440 41.692 1.748 RESID 54 (L): H 8.500 8.500 8.364 0.136 RESID 55 (A): N 122.270 122.270 121.484 0.786 RESID 55 (A): HA 4.370 4.370 4.324 0.046 RESID 55 (A): C 181.940 181.940 179.655 2.285 RESID 55 (A): CA 54.710 54.710 54.539 0.171 RESID 55 (A): CB 17.590 17.590 18.527 -0.937 RESID 55 (A): H 8.350 8.350 8.250 0.100 RESID 56 (Q): N 122.320 122.320 118.415 3.905 RESID 56 (Q): HA 4.070 4.070 4.100 -0.030 RESID 56 (Q): C 178.840 178.840 178.158 0.682 RESID 56 (Q): CA 59.180 59.180 58.018 1.162 RESID 56 (Q): CB 28.050 28.050 28.722 -0.672 RESID 56 (Q): H 8.610 8.610 8.109 0.501 RESID 57 (E): N 115.890 115.890 117.410 -1.520 RESID 57 (E): HA 4.220 4.220 4.343 -0.123 RESID 57 (E): C 177.000 177.000 176.313 0.687 RESID 57 (E): CA 56.680 56.680 56.029 0.651 RESID 57 (E): CB 30.790 30.790 30.077 0.713 RESID 57 (E): H 8.060 8.060 7.773 0.287 RESID 58 (G): N 107.440 107.440 107.233 0.207 RESID 58 (G): C 174.340 174.340 175.003 -0.663 RESID 58 (G): CA 45.580 45.580 45.825 -0.245 RESID 58 (G): H 7.920 7.920 7.683 0.237 RESID 59 (K): N 118.190 118.190 118.440 -0.250 RESID 59 (K): HA 4.160 4.160 4.456 -0.296 RESID 59 (K): C 176.150 176.150 175.835 0.315 RESID 59 (K): CA 57.790 57.790 57.171 0.619 RESID 59 (K): CB 34.180 34.180 34.000 0.180 RESID 59 (K): H 8.170 8.170 8.363 -0.193 RESID 60 (I): N 107.860 107.860 114.039 -6.179 RESID 60 (I): HA 4.570 4.570 4.931 -0.361 RESID 60 (I): C 172.900 172.900 174.298 -1.398 RESID 60 (I): CA 58.540 58.540 59.038 -0.498 RESID 60 (I): CB 40.910 40.910 41.731 -0.821 RESID 60 (I): H 7.140 7.140 7.349 -0.209 RESID 61 (K): N 119.750 119.750 120.304 -0.554 RESID 61 (K): HA 4.410 4.410 4.630 -0.220 RESID 61 (K): C 173.930 173.930 174.138 -0.208 RESID 61 (K): CA 54.260 54.260 54.106 0.153 RESID 61 (K): CB 34.670 34.670 35.916 -1.246 RESID 61 (K): H 8.670 8.670 8.651 0.019 RESID 62 (E): N 117.580 117.580 119.289 -1.709 RESID 62 (E): HA 5.140 5.140 5.152 -0.012 RESID 62 (E): C 175.630 175.630 175.531 0.099 RESID 62 (E): CA 53.580 53.580 54.247 -0.667 RESID 62 (E): CB 33.910 33.910 32.946 0.964 RESID 62 (E): H 8.130 8.130 8.248 -0.118 RESID 63 (K): N 122.890 122.890 123.371 -0.481 RESID 63 (K): HA 4.550 4.550 4.667 -0.117 RESID 63 (K): C 174.510 174.510 175.593 -1.083 RESID 63 (K): CA 55.010 55.010 54.655 0.355 RESID 63 (K): CB 36.280 36.280 35.652 0.628 RESID 63 (K): H 8.880 8.880 8.866 0.014 RESID 64 (T): N 117.560 117.560 118.962 -1.402 RESID 64 (T): HA 4.760 4.760 4.488 0.272 RESID 64 (T): C 173.870 173.870 173.991 -0.121 RESID 64 (T): CA 62.120 62.120 62.523 -0.403 RESID 64 (T): CB 69.740 69.740 69.331 0.409 RESID 64 (T): H 8.410 8.410 8.422 -0.012 RESID 65 (Y): N 127.630 127.630 128.565 -0.935 RESID 65 (Y): HA 4.710 4.710 4.607 0.103 RESID 65 (Y): C 175.780 175.780 175.946 -0.166 RESID 65 (Y): CA 56.530 56.530 56.954 -0.424 RESID 65 (Y): CB 39.220 39.220 37.378 1.842 RESID 65 (Y): H 8.770 8.770 9.008 -0.238 RESID 67 (K): N 120.220 120.220 124.408 -4.188 RESID 67 (K): HA 4.200 4.200 4.418 -0.218 RESID 67 (K): C 175.890 175.890 176.064 -0.174 RESID 67 (K): CA 56.300 56.300 56.191 0.109 RESID 67 (K): CB 32.180 32.180 33.145 -0.965 RESID 67 (K): H 8.110 8.110 8.603 -0.493 RESID 68 (Q): N 119.090 119.090 119.816 -0.726 RESID 68 (Q): HA 4.680 4.680 4.627 0.053 RESID 68 (Q): C 174.080 174.080 174.574 -0.494 RESID 68 (Q): CA 54.800 54.800 54.507 0.293 RESID 68 (Q): CB 31.590 31.590 31.286 0.304 RESID 68 (Q): H 7.920 7.920 7.620 0.300 RESID 69 (K): N 123.400 123.400 120.377 3.023 RESID 69 (K): HA 4.740 4.740 5.350 -0.610 RESID 69 (K): C 175.820 175.820 175.806 0.014 RESID 69 (K): CA 56.090 56.090 55.094 0.996 RESID 69 (K): CB 33.910 33.910 35.889 -1.979 RESID 69 (K): H 8.370 8.370 8.554 -0.184 RESID 70 (I): N 120.640 120.640 121.108 -0.468 RESID 70 (I): HA 4.560 4.560 4.477 0.083 RESID 70 (I): C 173.330 173.330 174.329 -0.999 RESID 70 (I): CA 59.050 59.050 60.506 -1.456 RESID 70 (I): CB 40.680 40.680 41.112 -0.432 RESID 70 (I): H 8.780 8.780 8.630 0.150 RESID 71 (Y): N 120.200 120.200 125.030 -4.830 RESID 71 (Y): HA 5.590 5.590 5.716 -0.126 RESID 71 (Y): C 175.840 175.840 175.436 0.404 RESID 71 (Y): CA 56.810 56.810 56.039 0.771 RESID 71 (Y): CB 42.520 42.520 41.549 0.971 RESID 71 (Y): H 8.810 8.810 9.191 -0.381 RESID 72 (F): N 113.950 113.950 116.255 -2.305 RESID 72 (F): HA 5.000 5.000 5.192 -0.192 RESID 72 (F): C 172.950 172.950 173.515 -0.565 RESID 72 (F): CA 55.710 55.710 55.809 -0.099 RESID 72 (F): CB 40.050 40.050 42.039 -1.989 RESID 72 (F): H 8.470 8.470 8.815 -0.345 RESID 73 (A): N 123.890 123.890 123.925 -0.035 RESID 73 (A): HA 4.540 4.540 4.271 0.269 RESID 73 (A): C 176.090 176.090 176.685 -0.595 RESID 73 (A): CA 51.470 51.470 52.336 -0.866 RESID 73 (A): CB 19.980 19.980 19.507 0.473 RESID 73 (A): H 8.850 8.850 8.865 -0.015 N HA C CA CB H RESID 14 (G): -1.860 ----- -0.101 0.466 ----- -0.725 RESID 15 (I): -0.460 -0.094 0.868 -0.631 0.978 -0.016 RESID 16 (I): 0.531 -0.366 -1.353 0.070 -0.035 -0.227 RESID 17 (L): -0.454 -0.110 -0.476 -0.022 0.070 0.352 RESID 18 (R): -2.258 0.156 -0.212 -0.141 -0.329 -0.377 RESID 19 (Y): -1.632 0.136 -0.439 0.216 0.153 -0.349 RESID 20 (L): -1.243 0.036 1.631 0.750 -0.103 0.097 RESID 21 (Q): 0.940 -0.182 -0.298 0.205 -0.520 0.406 RESID 22 (E): -0.395 -0.090 0.565 -0.019 -0.020 0.091 RESID 23 (Q): -1.313 -0.289 0.675 0.312 1.007 0.316 RESID 24 (N): 0.178 0.186 -0.848 -0.559 0.607 -0.244 RESID 25 (R): -4.587 -0.014 -0.811 0.816 -0.442 -0.542 RESID 26 (P): ----- 0.342 ----- -0.912 0.331 ----- RESID 27 (Y): -3.382 0.353 -0.058 0.709 2.966 -0.103 RESID 28 (S): -0.772 0.160 -0.826 -0.409 -0.101 0.338 RESID 29 (A): -0.049 -0.184 -0.504 -0.014 0.344 0.646 RESID 30 (Q): -1.382 -0.203 -0.514 0.151 -0.700 0.461 RESID 31 (D): -1.065 0.065 -0.958 -0.479 0.252 -0.271 RESID 32 (V): 0.321 -0.325 -0.987 1.617 -0.859 -0.047 RESID 33 (F): -4.307 0.036 0.146 -1.043 -0.292 0.216 RESID 34 (G): 0.650 ----- 0.407 -0.231 ----- 0.083 RESID 35 (N): -0.138 -0.013 0.501 -0.149 -0.805 0.410 RESID 36 (L): -0.153 0.054 0.167 0.161 0.671 -0.217 RESID 37 (Q): -0.292 0.061 0.534 0.836 -0.177 -0.617 RESID 38 (K): 2.144 -0.324 0.116 1.306 -0.744 0.433 RESID 39 (E): -0.910 -0.217 -0.527 0.345 0.201 0.129 RESID 40 (H): -2.521 -0.016 1.245 0.248 0.764 -0.347 RESID 41 (G): -0.428 ----- 0.357 1.734 ----- -0.124 RESID 42 (L): -4.417 -0.082 0.240 -0.404 0.433 -0.391 RESID 43 (G): -0.056 ----- -1.040 -0.190 ----- 0.340 RESID 44 (K): 1.133 -0.292 -0.619 1.256 -0.981 -0.337 RESID 45 (A): -2.235 -0.145 0.892 0.337 -0.507 0.006 RESID 46 (A): -1.472 -0.091 0.630 -0.179 -0.138 -0.662 RESID 47 (V): 1.139 -0.141 -1.113 0.011 -0.442 -0.254 RESID 48 (V): -0.302 -0.114 0.393 -0.128 0.607 0.304 RESID 49 (K): -1.639 0.041 0.001 -0.408 0.277 -0.453 RESID 50 (A): -2.149 -0.041 -0.245 -0.166 0.917 0.025 RESID 51 (L): -0.493 -0.154 -0.949 0.205 -0.855 0.056 RESID 52 (D): -1.862 0.138 -0.099 -0.085 0.843 -0.260 RESID 53 (Q): 0.122 -0.162 -0.179 0.964 -0.063 0.302 RESID 54 (L): -0.773 -0.100 0.705 0.087 1.748 0.136 RESID 55 (A): 0.786 0.046 2.285 0.171 -0.937 0.100 RESID 56 (Q): 3.905 -0.030 0.682 1.162 -0.672 0.501 RESID 57 (E): -1.520 -0.123 0.687 0.651 0.713 0.287 RESID 58 (G): 0.207 ----- -0.663 -0.245 ----- 0.237 RESID 59 (K): -0.250 -0.296 0.315 0.619 0.180 -0.193 RESID 60 (I): -6.179 -0.361 -1.398 -0.498 -0.821 -0.209 RESID 61 (K): -0.554 -0.220 -0.208 0.153 -1.246 0.019 RESID 62 (E): -1.709 -0.012 0.099 -0.667 0.964 -0.118 RESID 63 (K): -0.481 -0.117 -1.083 0.355 0.628 0.014 RESID 64 (T): -1.402 0.272 -0.121 -0.403 0.409 -0.012 RESID 65 (Y): -0.935 0.103 -0.166 -0.424 1.842 -0.238 RESID 67 (K): -4.188 -0.218 -0.174 0.109 -0.965 -0.493 RESID 68 (Q): -0.726 0.053 -0.494 0.293 0.304 0.300 RESID 69 (K): 3.023 -0.610 0.014 0.996 -1.979 -0.184 RESID 70 (I): -0.468 0.083 -0.999 -1.456 -0.432 0.150 RESID 71 (Y): -4.830 -0.126 0.404 0.771 0.971 -0.381 RESID 72 (F): -2.305 -0.192 -0.565 -0.099 -1.989 -0.345 RESID 73 (A): -0.035 0.269 -0.595 -0.866 0.473 -0.015 DATA CS_STAT_INFO N RMS: 2.048 ppm Count: 58 Average Difference: 0.957 +/- 1.827 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 65 Average Difference: 0.033 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.750 ppm Count: 59 Average Difference: 0.108 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 0.649 ppm Count: 60 Average Difference: -0.134 +/- 0.640 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 55 Average Difference: -0.035 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 58 Average Difference: 0.034 +/- 0.322 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.163 -0.203 RESID 13 (P): C 177.740 177.740 179.088 -1.348 RESID 13 (P): CA 66.980 66.980 66.138 0.842 RESID 13 (P): CB 30.420 30.420 30.966 -0.546 RESID 14 (G): N 103.910 103.910 105.878 -1.968 RESID 14 (G): C 176.450 176.450 176.519 -0.069 RESID 14 (G): CA 47.200 47.200 46.736 0.464 RESID 14 (G): H 7.620 7.620 8.318 -0.698 RESID 15 (I): N 122.900 122.900 123.353 -0.453 RESID 15 (I): HA 3.470 3.470 3.564 -0.094 RESID 15 (I): C 178.810 178.810 177.957 0.853 RESID 15 (I): CA 64.740 64.740 65.350 -0.611 RESID 15 (I): CB 38.780 38.780 37.797 0.983 RESID 15 (I): H 7.660 7.660 7.651 0.009 RESID 16 (I): N 120.300 120.300 119.817 0.483 RESID 16 (I): HA 3.330 3.330 3.716 -0.386 RESID 16 (I): C 176.680 176.680 177.987 -1.307 RESID 16 (I): CA 65.450 65.450 65.397 0.053 RESID 16 (I): CB 37.870 37.870 37.870 0.000 RESID 16 (I): H 8.130 8.130 8.382 -0.252 RESID 17 (L): N 120.680 120.680 121.150 -0.470 RESID 17 (L): HA 3.860 3.860 3.987 -0.127 RESID 17 (L): C 177.830 177.830 178.446 -0.616 RESID 17 (L): CA 58.560 58.560 58.456 0.104 RESID 17 (L): CB 41.640 41.640 41.567 0.073 RESID 17 (L): H 8.560 8.560 8.245 0.315 RESID 18 (R): N 116.160 116.160 118.831 -2.671 RESID 18 (R): HA 4.080 4.080 3.940 0.140 RESID 18 (R): C 178.250 178.250 178.245 0.005 RESID 18 (R): CA 59.320 59.320 59.650 -0.330 RESID 18 (R): CB 29.590 29.590 30.100 -0.510 RESID 18 (R): H 7.580 7.580 7.917 -0.337 RESID 19 (Y): N 119.280 119.280 121.292 -2.012 RESID 19 (Y): HA 4.350 4.350 4.208 0.142 RESID 19 (Y): C 177.480 177.480 177.876 -0.396 RESID 19 (Y): CA 61.560 61.560 61.552 0.008 RESID 19 (Y): CB 38.400 38.400 38.342 0.058 RESID 19 (Y): H 7.820 7.820 8.205 -0.385 RESID 20 (L): N 117.650 117.650 117.962 -0.312 RESID 20 (L): HA 3.920 3.920 3.920 0.000 RESID 20 (L): C 181.270 181.270 179.462 1.808 RESID 20 (L): CA 58.350 58.350 57.106 1.244 RESID 20 (L): CB 41.630 41.630 41.602 0.028 RESID 20 (L): H 8.610 8.610 8.775 -0.165 RESID 21 (Q): N 119.530 119.530 119.830 -0.300 RESID 21 (Q): HA 3.920 3.920 4.127 -0.207 RESID 21 (Q): C 177.950 177.950 177.981 -0.031 RESID 21 (Q): CA 58.840 58.840 58.395 0.445 RESID 21 (Q): CB 28.400 28.400 28.491 -0.091 RESID 21 (Q): H 8.630 8.630 8.239 0.391 RESID 22 (E): N 118.500 118.500 118.717 -0.217 RESID 22 (E): HA 4.010 4.010 4.131 -0.121 RESID 22 (E): C 178.790 178.790 178.457 0.333 RESID 22 (E): CA 58.630 58.630 58.166 0.464 RESID 22 (E): CB 29.870 29.870 30.042 -0.172 RESID 22 (E): H 8.260 8.260 8.157 0.103 RESID 23 (Q): N 115.130 115.130 117.473 -2.343 RESID 23 (Q): HA 3.970 3.970 4.233 -0.263 RESID 23 (Q): C 177.150 177.150 176.730 0.420 RESID 23 (Q): CA 56.500 56.500 56.531 -0.031 RESID 23 (Q): CB 30.350 30.350 29.162 1.188 RESID 23 (Q): H 8.110 8.110 7.845 0.265 RESID 24 (N): N 113.770 113.770 116.923 -3.153 RESID 24 (N): HA 4.550 4.550 4.391 0.159 RESID 24 (N): C 173.280 173.280 173.905 -0.625 RESID 24 (N): CA 53.860 53.860 54.063 -0.203 RESID 24 (N): CB 37.840 37.840 37.498 0.342 RESID 24 (N): H 8.000 8.000 8.174 -0.173 RESID 25 (R): N 113.220 113.220 118.787 -5.567 RESID 25 (R): HA 4.730 4.730 4.530 0.200 RESID 25 (R): C 172.740 172.740 173.266 -0.526 RESID 25 (R): CA 53.390 53.390 53.118 0.272 RESID 25 (R): CB 31.500 31.500 32.625 -1.125 RESID 25 (R): H 7.100 7.100 7.793 -0.693 RESID 26 (P): HA 5.300 5.300 4.661 0.639 RESID 26 (P): CA 61.330 61.330 63.035 -1.705 RESID 26 (P): CB 32.690 32.690 31.659 1.031 RESID 27 (Y): N 118.560 118.560 124.634 -6.074 RESID 27 (Y): HA 5.160 5.160 4.808 0.352 RESID 27 (Y): C 175.960 175.960 176.022 -0.062 RESID 27 (Y): CA 57.620 57.620 56.858 0.762 RESID 27 (Y): CB 45.830 45.830 42.676 3.154 RESID 27 (Y): H 9.040 9.040 9.105 -0.065 RESID 28 (S): N 117.540 117.540 119.010 -1.470 RESID 28 (S): HA 5.290 5.290 5.072 0.218 RESID 28 (S): C 175.120 175.120 176.167 -1.047 RESID 28 (S): CA 56.790 56.790 57.581 -0.791 RESID 28 (S): CB 65.290 65.290 65.115 0.175 RESID 28 (S): H 9.590 9.590 9.276 0.314 RESID 29 (A): N 122.480 122.480 123.594 -1.114 RESID 29 (A): HA 3.890 3.890 4.078 -0.188 RESID 29 (A): C 179.570 179.570 180.033 -0.463 RESID 29 (A): CA 55.690 55.690 55.750 -0.060 RESID 29 (A): CB 18.940 18.940 18.659 0.281 RESID 29 (A): H 9.830 9.830 8.854 0.976 RESID 30 (Q): N 116.680 116.680 117.498 -0.818 RESID 30 (Q): HA 4.000 4.000 4.158 -0.158 RESID 30 (Q): C 178.110 178.110 178.469 -0.359 RESID 30 (Q): CA 59.020 59.020 58.884 0.136 RESID 30 (Q): CB 27.910 27.910 28.638 -0.728 RESID 30 (Q): H 8.580 8.580 8.467 0.113 RESID 31 (D): N 120.540 120.540 121.622 -1.082 RESID 31 (D): HA 4.570 4.570 4.500 0.070 RESID 31 (D): C 178.000 178.000 178.973 -0.973 RESID 31 (D): CA 57.070 57.070 57.525 -0.455 RESID 31 (D): CB 41.010 41.010 40.757 0.253 RESID 31 (D): H 7.950 7.950 8.245 -0.295 RESID 32 (V): N 120.050 120.050 119.695 0.355 RESID 32 (V): HA 3.110 3.110 3.466 -0.356 RESID 32 (V): C 176.700 176.700 177.706 -1.006 RESID 32 (V): CA 67.680 67.680 66.140 1.540 RESID 32 (V): CB 31.010 31.010 31.860 -0.850 RESID 32 (V): H 8.220 8.220 8.364 -0.144 RESID 33 (F): N 116.980 116.980 121.420 -4.440 RESID 33 (F): HA 4.130 4.130 4.115 0.015 RESID 33 (F): C 177.340 177.340 177.266 0.074 RESID 33 (F): CA 60.180 60.180 61.242 -1.062 RESID 33 (F): CB 38.420 38.420 38.673 -0.253 RESID 33 (F): H 8.290 8.290 7.868 0.422 RESID 34 (G): N 105.970 105.970 105.652 0.318 RESID 34 (G): C 176.440 176.440 175.996 0.444 RESID 34 (G): CA 46.760 46.760 47.030 -0.270 RESID 34 (G): H 8.560 8.560 8.530 0.030 RESID 35 (N): N 119.330 119.330 120.026 -0.696 RESID 35 (N): HA 4.500 4.500 4.478 0.022 RESID 35 (N): C 177.080 177.080 177.100 -0.020 RESID 35 (N): CA 54.580 54.580 55.118 -0.538 RESID 35 (N): CB 37.710 37.710 38.401 -0.691 RESID 35 (N): H 8.270 8.270 7.973 0.297 RESID 36 (L): N 117.960 117.960 118.865 -0.905 RESID 36 (L): HA 4.480 4.480 4.349 0.131 RESID 36 (L): C 177.990 177.990 178.284 -0.294 RESID 36 (L): CA 55.090 55.090 55.565 -0.475 RESID 36 (L): CB 42.270 42.270 41.524 0.746 RESID 36 (L): H 7.450 7.450 7.838 -0.388 RESID 37 (Q): N 121.190 121.190 121.217 -0.027 RESID 37 (Q): HA 3.850 3.850 3.826 0.024 RESID 37 (Q): C 178.240 178.240 177.999 0.241 RESID 37 (Q): CA 60.280 60.280 59.312 0.968 RESID 37 (Q): CB 27.980 27.980 28.147 -0.167 RESID 37 (Q): H 7.310 7.310 8.136 -0.826 RESID 38 (K): N 119.590 119.590 117.705 1.885 RESID 38 (K): HA 3.860 3.860 4.139 -0.279 RESID 38 (K): C 178.090 178.090 178.169 -0.079 RESID 38 (K): CA 59.400 59.400 58.348 1.052 RESID 38 (K): CB 31.700 31.700 32.474 -0.774 RESID 38 (K): H 8.500 8.500 7.573 0.927 RESID 39 (E): N 116.720 116.720 117.092 -0.372 RESID 39 (E): HA 3.920 3.920 4.134 -0.214 RESID 39 (E): C 176.580 176.580 177.338 -0.758 RESID 39 (E): CA 58.250 58.250 57.913 0.336 RESID 39 (E): CB 30.480 30.480 30.404 0.076 RESID 39 (E): H 8.290 8.290 8.135 0.155 RESID 40 (H): N 112.640 112.640 115.135 -2.495 RESID 40 (H): HA 4.710 4.710 4.726 -0.016 RESID 40 (H): C 176.970 176.970 175.640 1.330 RESID 40 (H): CA 56.630 56.630 56.356 0.274 RESID 40 (H): CB 32.970 32.970 32.145 0.825 RESID 40 (H): H 7.640 7.640 7.953 -0.313 RESID 41 (G): N 108.210 108.210 108.738 -0.528 RESID 41 (G): C 174.560 174.560 174.214 0.346 RESID 41 (G): CA 47.180 47.180 45.432 1.748 RESID 41 (G): H 8.100 8.100 8.208 -0.108 RESID 42 (L): N 117.300 117.300 121.475 -4.175 RESID 42 (L): HA 4.310 4.310 4.406 -0.096 RESID 42 (L): C 177.790 177.790 177.611 0.179 RESID 42 (L): CA 54.410 54.410 54.792 -0.382 RESID 42 (L): CB 42.820 42.820 42.481 0.339 RESID 42 (L): H 6.850 6.850 7.234 -0.384 RESID 43 (G): N 109.450 109.450 109.008 0.442 RESID 43 (G): C 173.630 173.630 174.781 -1.151 RESID 43 (G): CA 44.340 44.340 44.539 -0.199 RESID 43 (G): H 8.690 8.690 8.241 0.449 RESID 44 (K): N 123.130 123.130 121.130 2.000 RESID 44 (K): HA 3.180 3.180 3.492 -0.312 RESID 44 (K): C 177.960 177.960 178.650 -0.690 RESID 44 (K): CA 60.450 60.450 59.242 1.208 RESID 44 (K): CB 30.950 30.950 32.103 -1.153 RESID 44 (K): H 8.320 8.320 8.729 -0.409 RESID 45 (A): N 119.150 119.150 121.487 -2.337 RESID 45 (A): HA 3.970 3.970 4.123 -0.153 RESID 45 (A): C 180.320 180.320 179.461 0.859 RESID 45 (A): CA 54.980 54.980 54.678 0.302 RESID 45 (A): CB 17.380 17.380 17.874 -0.494 RESID 45 (A): H 8.360 8.360 8.383 -0.023 RESID 46 (A): N 120.560 120.560 122.042 -1.482 RESID 46 (A): HA 4.030 4.030 4.101 -0.071 RESID 46 (A): C 180.760 180.760 180.158 0.602 RESID 46 (A): CA 54.530 54.530 54.777 -0.247 RESID 46 (A): CB 18.070 18.070 18.201 -0.131 RESID 46 (A): H 7.530 7.530 8.286 -0.756 RESID 47 (V): N 120.280 120.280 118.871 1.409 RESID 47 (V): HA 3.380 3.380 3.541 -0.161 RESID 47 (V): C 176.860 176.860 177.977 -1.117 RESID 47 (V): CA 66.720 66.720 66.618 0.102 RESID 47 (V): CB 31.420 31.420 31.938 -0.518 RESID 47 (V): H 7.910 7.910 7.944 -0.034 RESID 48 (V): N 119.370 119.370 119.731 -0.361 RESID 48 (V): HA 3.350 3.350 3.467 -0.117 RESID 48 (V): C 178.200 178.200 177.730 0.470 RESID 48 (V): CA 66.860 66.860 67.068 -0.208 RESID 48 (V): CB 31.980 31.980 31.366 0.614 RESID 48 (V): H 8.240 8.240 7.940 0.300 RESID 49 (K): N 117.640 117.640 119.069 -1.429 RESID 49 (K): HA 4.080 4.080 3.998 0.082 RESID 49 (K): C 178.920 178.920 178.936 -0.016 RESID 49 (K): CA 58.990 58.990 59.562 -0.572 RESID 49 (K): CB 32.520 32.520 32.172 0.348 RESID 49 (K): H 7.830 7.830 8.270 -0.440 RESID 50 (A): N 120.810 120.810 122.948 -2.138 RESID 50 (A): HA 4.060 4.060 4.100 -0.040 RESID 50 (A): C 179.390 179.390 179.624 -0.234 RESID 50 (A): CA 54.800 54.800 54.933 -0.133 RESID 50 (A): CB 19.000 19.000 18.052 0.948 RESID 50 (A): H 7.920 7.920 7.857 0.063 RESID 51 (L): N 118.510 118.510 119.298 -0.788 RESID 51 (L): HA 3.560 3.560 3.637 -0.077 RESID 51 (L): C 177.800 177.800 178.767 -0.967 RESID 51 (L): CA 58.210 58.210 58.156 0.054 RESID 51 (L): CB 40.290 40.290 41.087 -0.797 RESID 51 (L): H 8.210 8.210 8.184 0.026 RESID 52 (D): N 116.940 116.940 118.401 -1.461 RESID 52 (D): HA 4.520 4.520 4.541 -0.021 RESID 52 (D): C 178.800 178.800 179.050 -0.250 RESID 52 (D): CA 57.400 57.400 56.947 0.453 RESID 52 (D): CB 40.910 40.910 40.255 0.655 RESID 52 (D): H 7.710 7.710 7.850 -0.140 RESID 53 (Q): N 120.360 120.360 120.580 -0.220 RESID 53 (Q): HA 3.980 3.980 4.126 -0.146 RESID 53 (Q): C 178.310 178.310 178.421 -0.111 RESID 53 (Q): CA 59.370 59.370 58.453 0.916 RESID 53 (Q): CB 28.340 28.340 28.342 -0.002 RESID 53 (Q): H 8.200 8.200 8.018 0.182 RESID 54 (L): N 118.990 118.990 119.620 -0.630 RESID 54 (L): HA 3.980 3.980 4.004 -0.024 RESID 54 (L): C 179.660 179.660 178.943 0.717 RESID 54 (L): CA 57.750 57.750 57.841 -0.091 RESID 54 (L): CB 43.440 43.440 41.667 1.772 RESID 54 (L): H 8.500 8.500 8.423 0.077 RESID 55 (A): N 122.270 122.270 120.805 1.465 RESID 55 (A): HA 4.370 4.370 4.405 -0.035 RESID 55 (A): C 181.940 181.940 179.775 2.165 RESID 55 (A): CA 54.710 54.710 54.434 0.276 RESID 55 (A): CB 17.590 17.590 18.563 -0.973 RESID 55 (A): H 8.350 8.350 7.939 0.411 RESID 56 (Q): N 122.320 122.320 118.265 4.055 RESID 56 (Q): HA 4.070 4.070 4.099 -0.029 RESID 56 (Q): C 178.840 178.840 178.263 0.577 RESID 56 (Q): CA 59.180 59.180 58.004 1.176 RESID 56 (Q): CB 28.050 28.050 28.676 -0.626 RESID 56 (Q): H 8.610 8.610 8.024 0.586 RESID 57 (E): N 115.890 115.890 116.091 -0.201 RESID 57 (E): HA 4.220 4.220 4.266 -0.046 RESID 57 (E): C 177.000 177.000 177.015 -0.015 RESID 57 (E): CA 56.680 56.680 56.492 0.188 RESID 57 (E): CB 30.790 30.790 30.236 0.554 RESID 57 (E): H 8.060 8.060 7.823 0.237 RESID 58 (G): N 107.440 107.440 106.464 0.976 RESID 58 (G): C 174.340 174.340 175.288 -0.948 RESID 58 (G): CA 45.580 45.580 45.492 0.088 RESID 58 (G): H 7.920 7.920 7.793 0.127 RESID 59 (K): N 118.190 118.190 119.109 -0.919 RESID 59 (K): HA 4.160 4.160 4.388 -0.228 RESID 59 (K): C 176.150 176.150 176.411 -0.261 RESID 59 (K): CA 57.790 57.790 57.100 0.690 RESID 59 (K): CB 34.180 34.180 33.392 0.788 RESID 59 (K): H 8.170 8.170 8.626 -0.456 RESID 60 (I): N 107.860 107.860 112.977 -5.117 RESID 60 (I): HA 4.570 4.570 4.448 0.122 RESID 60 (I): C 172.900 172.900 174.109 -1.209 RESID 60 (I): CA 58.540 58.540 59.264 -0.724 RESID 60 (I): CB 40.910 40.910 41.458 -0.548 RESID 60 (I): H 7.140 7.140 7.284 -0.144 RESID 61 (K): N 119.750 119.750 121.718 -1.968 RESID 61 (K): HA 4.410 4.410 4.536 -0.126 RESID 61 (K): C 173.930 173.930 174.652 -0.722 RESID 61 (K): CA 54.260 54.260 54.879 -0.619 RESID 61 (K): CB 34.670 34.670 34.791 -0.121 RESID 61 (K): H 8.670 8.670 8.420 0.250 RESID 62 (E): N 117.580 117.580 119.623 -2.043 RESID 62 (E): HA 5.140 5.140 5.092 0.048 RESID 62 (E): C 175.630 175.630 175.030 0.600 RESID 62 (E): CA 53.580 53.580 54.369 -0.789 RESID 62 (E): CB 33.910 33.910 32.933 0.977 RESID 62 (E): H 8.130 8.130 8.253 -0.123 RESID 63 (K): N 122.890 122.890 122.992 -0.102 RESID 63 (K): HA 4.550 4.550 4.637 -0.087 RESID 63 (K): C 174.510 174.510 175.239 -0.729 RESID 63 (K): CA 55.010 55.010 54.906 0.104 RESID 63 (K): CB 36.280 36.280 36.182 0.098 RESID 63 (K): H 8.880 8.880 8.791 0.089 RESID 64 (T): N 117.560 117.560 118.584 -1.024 RESID 64 (T): HA 4.760 4.760 4.570 0.190 RESID 64 (T): C 173.870 173.870 173.924 -0.054 RESID 64 (T): CA 62.120 62.120 62.129 -0.009 RESID 64 (T): CB 69.740 69.740 69.638 0.102 RESID 64 (T): H 8.410 8.410 8.378 0.032 RESID 65 (Y): N 127.630 127.630 128.268 -0.638 RESID 65 (Y): HA 4.710 4.710 4.621 0.089 RESID 65 (Y): C 175.780 175.780 175.996 -0.216 RESID 65 (Y): CA 56.530 56.530 56.894 -0.364 RESID 65 (Y): CB 39.220 39.220 37.314 1.906 RESID 65 (Y): H 8.770 8.770 9.168 -0.398 RESID 67 (K): N 120.220 120.220 124.523 -4.303 RESID 67 (K): HA 4.200 4.200 4.421 -0.221 RESID 67 (K): C 175.890 175.890 175.940 -0.050 RESID 67 (K): CA 56.300 56.300 56.193 0.107 RESID 67 (K): CB 32.180 32.180 33.150 -0.970 RESID 67 (K): H 8.110 8.110 8.591 -0.481 RESID 68 (Q): N 119.090 119.090 119.982 -0.892 RESID 68 (Q): HA 4.680 4.680 4.634 0.046 RESID 68 (Q): C 174.080 174.080 174.527 -0.447 RESID 68 (Q): CA 54.800 54.800 54.538 0.262 RESID 68 (Q): CB 31.590 31.590 31.314 0.276 RESID 68 (Q): H 7.920 7.920 7.680 0.240 RESID 69 (K): N 123.400 123.400 121.243 2.157 RESID 69 (K): HA 4.740 4.740 5.239 -0.499 RESID 69 (K): C 175.820 175.820 175.298 0.522 RESID 69 (K): CA 56.090 56.090 55.364 0.726 RESID 69 (K): CB 33.910 33.910 36.035 -2.125 RESID 69 (K): H 8.370 8.370 8.652 -0.282 RESID 70 (I): N 120.640 120.640 121.013 -0.373 RESID 70 (I): HA 4.560 4.560 4.778 -0.218 RESID 70 (I): C 173.330 173.330 174.318 -0.988 RESID 70 (I): CA 59.050 59.050 60.393 -1.343 RESID 70 (I): CB 40.680 40.680 41.153 -0.472 RESID 70 (I): H 8.780 8.780 8.753 0.027 RESID 71 (Y): N 120.200 120.200 124.977 -4.777 RESID 71 (Y): HA 5.590 5.590 5.555 0.035 RESID 71 (Y): C 175.840 175.840 175.173 0.667 RESID 71 (Y): CA 56.810 56.810 55.996 0.814 RESID 71 (Y): CB 42.520 42.520 41.769 0.751 RESID 71 (Y): H 8.810 8.810 9.355 -0.545 RESID 72 (F): N 113.950 113.950 116.209 -2.259 RESID 72 (F): HA 5.000 5.000 5.130 -0.130 RESID 72 (F): C 172.950 172.950 173.305 -0.355 RESID 72 (F): CA 55.710 55.710 56.281 -0.571 RESID 72 (F): CB 40.050 40.050 41.896 -1.846 RESID 72 (F): H 8.470 8.470 8.856 -0.386 RESID 73 (A): N 123.890 123.890 122.764 1.126 RESID 73 (A): HA 4.540 4.540 4.325 0.215 RESID 73 (A): C 176.090 176.090 176.203 -0.113 RESID 73 (A): CA 51.470 51.470 51.699 -0.229 RESID 73 (A): CB 19.980 19.980 20.187 -0.207 RESID 73 (A): H 8.850 8.850 8.813 0.037 N HA C CA CB H RESID 14 (G): -1.968 ----- -0.069 0.464 ----- -0.698 RESID 15 (I): -0.453 -0.094 0.853 -0.611 0.983 0.009 RESID 16 (I): 0.483 -0.386 -1.307 0.053 0.000 -0.252 RESID 17 (L): -0.470 -0.127 -0.616 0.104 0.073 0.315 RESID 18 (R): -2.671 0.140 0.005 -0.330 -0.510 -0.337 RESID 19 (Y): -2.012 0.142 -0.396 0.008 0.058 -0.385 RESID 20 (L): -0.312 0.000 1.808 1.244 0.028 -0.165 RESID 21 (Q): -0.300 -0.207 -0.031 0.445 -0.091 0.391 RESID 22 (E): -0.217 -0.121 0.333 0.464 -0.172 0.103 RESID 23 (Q): -2.343 -0.263 0.420 -0.031 1.188 0.265 RESID 24 (N): -3.153 0.159 -0.625 -0.203 0.342 -0.173 RESID 25 (R): -5.567 0.200 -0.526 0.272 -1.125 -0.693 RESID 26 (P): ----- 0.639 ----- -1.705 1.031 ----- RESID 27 (Y): -6.074 0.352 -0.062 0.762 3.154 -0.065 RESID 28 (S): -1.470 0.218 -1.047 -0.791 0.175 0.314 RESID 29 (A): -1.114 -0.188 -0.463 -0.060 0.281 0.976 RESID 30 (Q): -0.818 -0.158 -0.359 0.136 -0.728 0.113 RESID 31 (D): -1.082 0.070 -0.973 -0.455 0.253 -0.295 RESID 32 (V): 0.355 -0.356 -1.006 1.540 -0.850 -0.144 RESID 33 (F): -4.440 0.015 0.074 -1.062 -0.253 0.422 RESID 34 (G): 0.318 ----- 0.444 -0.270 ----- 0.030 RESID 35 (N): -0.696 0.022 -0.020 -0.538 -0.691 0.297 RESID 36 (L): -0.905 0.131 -0.294 -0.475 0.746 -0.388 RESID 37 (Q): -0.027 0.024 0.241 0.968 -0.167 -0.826 RESID 38 (K): 1.885 -0.279 -0.079 1.052 -0.774 0.927 RESID 39 (E): -0.372 -0.214 -0.758 0.336 0.076 0.155 RESID 40 (H): -2.495 -0.016 1.330 0.274 0.825 -0.313 RESID 41 (G): -0.528 ----- 0.346 1.748 ----- -0.108 RESID 42 (L): -4.175 -0.096 0.179 -0.382 0.339 -0.384 RESID 43 (G): 0.442 ----- -1.151 -0.199 ----- 0.449 RESID 44 (K): 2.000 -0.312 -0.690 1.208 -1.153 -0.409 RESID 45 (A): -2.337 -0.153 0.859 0.302 -0.494 -0.023 RESID 46 (A): -1.482 -0.071 0.602 -0.247 -0.131 -0.756 RESID 47 (V): 1.409 -0.161 -1.117 0.102 -0.518 -0.034 RESID 48 (V): -0.361 -0.117 0.470 -0.208 0.614 0.300 RESID 49 (K): -1.429 0.082 -0.016 -0.572 0.348 -0.440 RESID 50 (A): -2.138 -0.040 -0.234 -0.133 0.948 0.063 RESID 51 (L): -0.788 -0.077 -0.967 0.054 -0.797 0.026 RESID 52 (D): -1.461 -0.021 -0.250 0.453 0.655 -0.140 RESID 53 (Q): -0.220 -0.146 -0.111 0.916 -0.002 0.182 RESID 54 (L): -0.630 -0.024 0.717 -0.091 1.772 0.077 RESID 55 (A): 1.465 -0.035 2.165 0.276 -0.973 0.411 RESID 56 (Q): 4.055 -0.029 0.577 1.176 -0.626 0.586 RESID 57 (E): -0.201 -0.046 -0.015 0.188 0.554 0.237 RESID 58 (G): 0.976 ----- -0.948 0.088 ----- 0.127 RESID 59 (K): -0.919 -0.228 -0.261 0.690 0.788 -0.456 RESID 60 (I): -5.117 0.122 -1.209 -0.724 -0.548 -0.144 RESID 61 (K): -1.968 -0.126 -0.722 -0.619 -0.121 0.250 RESID 62 (E): -2.043 0.048 0.600 -0.789 0.977 -0.123 RESID 63 (K): -0.102 -0.087 -0.729 0.104 0.098 0.089 RESID 64 (T): -1.024 0.190 -0.054 -0.009 0.102 0.032 RESID 65 (Y): -0.638 0.089 -0.216 -0.364 1.906 -0.398 RESID 67 (K): -4.303 -0.221 -0.050 0.107 -0.970 -0.481 RESID 68 (Q): -0.892 0.046 -0.447 0.262 0.276 0.240 RESID 69 (K): 2.157 -0.499 0.522 0.726 -2.125 -0.282 RESID 70 (I): -0.373 -0.218 -0.988 -1.343 -0.472 0.027 RESID 71 (Y): -4.777 0.035 0.667 0.814 0.751 -0.545 RESID 72 (F): -2.259 -0.130 -0.355 -0.571 -1.846 -0.386 RESID 73 (A): 1.126 0.215 -0.113 -0.229 -0.207 0.037 DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 58 Average Difference: 1.077 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 65 Average Difference: 0.016 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.738 ppm Count: 59 Average Difference: 0.126 +/- 0.734 ppm DATA CS_STAT_INFO CA RMS: 0.678 ppm Count: 60 Average Difference: -0.086 +/- 0.678 ppm DATA CS_STAT_INFO CB RMS: 0.892 ppm Count: 55 Average Difference: -0.045 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 58 Average Difference: 0.041 +/- 0.378 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.159 -0.199 RESID 13 (P): C 177.740 177.740 179.074 -1.334 RESID 13 (P): CA 66.980 66.980 66.149 0.831 RESID 13 (P): CB 30.420 30.420 30.962 -0.542 RESID 14 (G): N 103.910 103.910 105.837 -1.927 RESID 14 (G): C 176.450 176.450 176.535 -0.085 RESID 14 (G): CA 47.200 47.200 46.717 0.484 RESID 14 (G): H 7.620 7.620 8.400 -0.780 RESID 15 (I): N 122.900 122.900 123.379 -0.479 RESID 15 (I): HA 3.470 3.470 3.560 -0.090 RESID 15 (I): C 178.810 178.810 177.956 0.854 RESID 15 (I): CA 64.740 64.740 65.354 -0.614 RESID 15 (I): CB 38.780 38.780 37.793 0.987 RESID 15 (I): H 7.660 7.660 7.724 -0.064 RESID 16 (I): N 120.300 120.300 119.863 0.437 RESID 16 (I): HA 3.330 3.330 3.687 -0.357 RESID 16 (I): C 176.680 176.680 177.978 -1.298 RESID 16 (I): CA 65.450 65.450 65.420 0.030 RESID 16 (I): CB 37.870 37.870 37.870 -0.000 RESID 16 (I): H 8.130 8.130 8.294 -0.164 RESID 17 (L): N 120.680 120.680 121.053 -0.373 RESID 17 (L): HA 3.860 3.860 3.961 -0.101 RESID 17 (L): C 177.830 177.830 178.351 -0.521 RESID 17 (L): CA 58.560 58.560 58.541 0.019 RESID 17 (L): CB 41.640 41.640 41.533 0.107 RESID 17 (L): H 8.560 8.560 8.227 0.333 RESID 18 (R): N 116.160 116.160 118.338 -2.178 RESID 18 (R): HA 4.080 4.080 3.951 0.129 RESID 18 (R): C 178.250 178.250 178.471 -0.221 RESID 18 (R): CA 59.320 59.320 59.406 -0.085 RESID 18 (R): CB 29.590 29.590 29.976 -0.386 RESID 18 (R): H 7.580 7.580 7.953 -0.373 RESID 19 (Y): N 119.280 119.280 121.146 -1.866 RESID 19 (Y): HA 4.350 4.350 4.200 0.150 RESID 19 (Y): C 177.480 177.480 177.866 -0.386 RESID 19 (Y): CA 61.560 61.560 61.449 0.112 RESID 19 (Y): CB 38.400 38.400 38.276 0.124 RESID 19 (Y): H 7.820 7.820 8.089 -0.269 RESID 20 (L): N 117.650 117.650 118.475 -0.825 RESID 20 (L): HA 3.920 3.920 3.828 0.092 RESID 20 (L): C 181.270 181.270 179.578 1.692 RESID 20 (L): CA 58.350 58.350 57.584 0.766 RESID 20 (L): CB 41.630 41.630 41.675 -0.045 RESID 20 (L): H 8.610 8.610 8.703 -0.093 RESID 21 (Q): N 119.530 119.530 118.711 0.819 RESID 21 (Q): HA 3.920 3.920 4.080 -0.160 RESID 21 (Q): C 177.950 177.950 178.255 -0.305 RESID 21 (Q): CA 58.840 58.840 58.747 0.093 RESID 21 (Q): CB 28.400 28.400 28.846 -0.446 RESID 21 (Q): H 8.630 8.630 8.131 0.499 RESID 22 (E): N 118.500 118.500 118.790 -0.290 RESID 22 (E): HA 4.010 4.010 4.097 -0.087 RESID 22 (E): C 178.790 178.790 178.264 0.526 RESID 22 (E): CA 58.630 58.630 58.600 0.030 RESID 22 (E): CB 29.870 29.870 29.885 -0.015 RESID 22 (E): H 8.260 8.260 8.063 0.197 RESID 23 (Q): N 115.130 115.130 116.885 -1.755 RESID 23 (Q): HA 3.970 3.970 4.264 -0.294 RESID 23 (Q): C 177.150 177.150 176.680 0.470 RESID 23 (Q): CA 56.500 56.500 56.127 0.373 RESID 23 (Q): CB 30.350 30.350 29.184 1.166 RESID 23 (Q): H 8.110 8.110 7.821 0.289 RESID 24 (N): N 113.770 113.770 115.955 -2.185 RESID 24 (N): HA 4.550 4.550 4.379 0.171 RESID 24 (N): C 173.280 173.280 173.874 -0.594 RESID 24 (N): CA 53.860 53.860 54.139 -0.279 RESID 24 (N): CB 37.840 37.840 37.564 0.276 RESID 24 (N): H 8.000 8.000 8.199 -0.199 RESID 25 (R): N 113.220 113.220 116.890 -3.670 RESID 25 (R): HA 4.730 4.730 4.684 0.046 RESID 25 (R): C 172.740 172.740 173.374 -0.634 RESID 25 (R): CA 53.390 53.390 52.540 0.850 RESID 25 (R): CB 31.500 31.500 32.034 -0.534 RESID 25 (R): H 7.100 7.100 7.755 -0.655 RESID 26 (P): HA 5.300 5.300 4.693 0.607 RESID 26 (P): CA 61.330 61.330 62.402 -1.072 RESID 26 (P): CB 32.690 32.690 31.957 0.733 RESID 27 (Y): N 118.560 118.560 123.649 -5.089 RESID 27 (Y): HA 5.160 5.160 4.718 0.442 RESID 27 (Y): C 175.960 175.960 175.709 0.251 RESID 27 (Y): CA 57.620 57.620 57.006 0.614 RESID 27 (Y): CB 45.830 45.830 42.312 3.518 RESID 27 (Y): H 9.040 9.040 8.944 0.096 RESID 28 (S): N 117.540 117.540 119.179 -1.639 RESID 28 (S): HA 5.290 5.290 5.116 0.174 RESID 28 (S): C 175.120 175.120 176.049 -0.929 RESID 28 (S): CA 56.790 56.790 57.624 -0.834 RESID 28 (S): CB 65.290 65.290 65.310 -0.020 RESID 28 (S): H 9.590 9.590 9.142 0.448 RESID 29 (A): N 122.480 122.480 123.530 -1.050 RESID 29 (A): HA 3.890 3.890 4.100 -0.210 RESID 29 (A): C 179.570 179.570 179.921 -0.351 RESID 29 (A): CA 55.690 55.690 55.809 -0.118 RESID 29 (A): CB 18.940 18.940 18.591 0.349 RESID 29 (A): H 9.830 9.830 8.752 1.079 RESID 30 (Q): N 116.680 116.680 117.254 -0.574 RESID 30 (Q): HA 4.000 4.000 4.231 -0.231 RESID 30 (Q): C 178.110 178.110 178.592 -0.482 RESID 30 (Q): CA 59.020 59.020 58.777 0.243 RESID 30 (Q): CB 27.910 27.910 28.718 -0.808 RESID 30 (Q): H 8.580 8.580 7.991 0.589 RESID 31 (D): N 120.540 120.540 121.288 -0.748 RESID 31 (D): HA 4.570 4.570 4.564 0.006 RESID 31 (D): C 178.000 178.000 178.829 -0.829 RESID 31 (D): CA 57.070 57.070 57.272 -0.202 RESID 31 (D): CB 41.010 41.010 41.028 -0.018 RESID 31 (D): H 7.950 7.950 7.702 0.248 RESID 32 (V): N 120.050 120.050 120.072 -0.022 RESID 32 (V): HA 3.110 3.110 3.459 -0.349 RESID 32 (V): C 176.700 176.700 177.716 -1.016 RESID 32 (V): CA 67.680 67.680 66.304 1.376 RESID 32 (V): CB 31.010 31.010 31.862 -0.852 RESID 32 (V): H 8.220 8.220 8.441 -0.221 RESID 33 (F): N 116.980 116.980 121.040 -4.060 RESID 33 (F): HA 4.130 4.130 4.138 -0.008 RESID 33 (F): C 177.340 177.340 177.100 0.240 RESID 33 (F): CA 60.180 60.180 61.035 -0.855 RESID 33 (F): CB 38.420 38.420 38.620 -0.200 RESID 33 (F): H 8.290 8.290 7.783 0.507 RESID 34 (G): N 105.970 105.970 105.918 0.052 RESID 34 (G): C 176.440 176.440 176.072 0.368 RESID 34 (G): CA 46.760 46.760 47.160 -0.401 RESID 34 (G): H 8.560 8.560 8.314 0.246 RESID 35 (N): N 119.330 119.330 120.103 -0.773 RESID 35 (N): HA 4.500 4.500 4.492 0.008 RESID 35 (N): C 177.080 177.080 177.359 -0.279 RESID 35 (N): CA 54.580 54.580 55.120 -0.539 RESID 35 (N): CB 37.710 37.710 38.464 -0.754 RESID 35 (N): H 8.270 8.270 7.935 0.335 RESID 36 (L): N 117.960 117.960 119.703 -1.743 RESID 36 (L): HA 4.480 4.480 4.288 0.192 RESID 36 (L): C 177.990 177.990 178.401 -0.411 RESID 36 (L): CA 55.090 55.090 55.843 -0.753 RESID 36 (L): CB 42.270 42.270 41.228 1.042 RESID 36 (L): H 7.450 7.450 7.855 -0.405 RESID 37 (Q): N 121.190 121.190 120.649 0.541 RESID 37 (Q): HA 3.850 3.850 3.888 -0.038 RESID 37 (Q): C 178.240 178.240 177.729 0.511 RESID 37 (Q): CA 60.280 60.280 59.373 0.907 RESID 37 (Q): CB 27.980 27.980 28.242 -0.263 RESID 37 (Q): H 7.310 7.310 8.146 -0.836 RESID 38 (K): N 119.590 119.590 117.478 2.112 RESID 38 (K): HA 3.860 3.860 4.143 -0.283 RESID 38 (K): C 178.090 178.090 178.128 -0.038 RESID 38 (K): CA 59.400 59.400 58.171 1.229 RESID 38 (K): CB 31.700 31.700 32.515 -0.815 RESID 38 (K): H 8.500 8.500 7.729 0.771 RESID 39 (E): N 116.720 116.720 117.503 -0.783 RESID 39 (E): HA 3.920 3.920 4.109 -0.189 RESID 39 (E): C 176.580 176.580 177.648 -1.068 RESID 39 (E): CA 58.250 58.250 58.236 0.014 RESID 39 (E): CB 30.480 30.480 30.314 0.165 RESID 39 (E): H 8.290 8.290 7.936 0.354 RESID 40 (H): N 112.640 112.640 114.848 -2.208 RESID 40 (H): HA 4.710 4.710 4.730 -0.020 RESID 40 (H): C 176.970 176.970 175.725 1.245 RESID 40 (H): CA 56.630 56.630 56.319 0.311 RESID 40 (H): CB 32.970 32.970 31.955 1.015 RESID 40 (H): H 7.640 7.640 7.722 -0.082 RESID 41 (G): N 108.210 108.210 108.387 -0.177 RESID 41 (G): C 174.560 174.560 174.211 0.349 RESID 41 (G): CA 47.180 47.180 45.322 1.857 RESID 41 (G): H 8.100 8.100 8.216 -0.116 RESID 42 (L): N 117.300 117.300 121.642 -4.342 RESID 42 (L): HA 4.310 4.310 4.402 -0.092 RESID 42 (L): C 177.790 177.790 177.639 0.151 RESID 42 (L): CA 54.410 54.410 54.866 -0.456 RESID 42 (L): CB 42.820 42.820 42.433 0.387 RESID 42 (L): H 6.850 6.850 7.328 -0.478 RESID 43 (G): N 109.450 109.450 109.421 0.029 RESID 43 (G): C 173.630 173.630 174.655 -1.025 RESID 43 (G): CA 44.340 44.340 44.633 -0.292 RESID 43 (G): H 8.690 8.690 8.353 0.337 RESID 44 (K): N 123.130 123.130 121.990 1.140 RESID 44 (K): HA 3.180 3.180 3.297 -0.117 RESID 44 (K): C 177.960 177.960 178.519 -0.559 RESID 44 (K): CA 60.450 60.450 58.998 1.452 RESID 44 (K): CB 30.950 30.950 31.837 -0.887 RESID 44 (K): H 8.320 8.320 8.660 -0.340 RESID 45 (A): N 119.150 119.150 121.478 -2.328 RESID 45 (A): HA 3.970 3.970 4.098 -0.128 RESID 45 (A): C 180.320 180.320 179.454 0.866 RESID 45 (A): CA 54.980 54.980 54.648 0.332 RESID 45 (A): CB 17.380 17.380 17.872 -0.492 RESID 45 (A): H 8.360 8.360 8.337 0.023 RESID 46 (A): N 120.560 120.560 122.002 -1.442 RESID 46 (A): HA 4.030 4.030 4.116 -0.086 RESID 46 (A): C 180.760 180.760 180.097 0.663 RESID 46 (A): CA 54.530 54.530 54.664 -0.135 RESID 46 (A): CB 18.070 18.070 18.220 -0.150 RESID 46 (A): H 7.530 7.530 8.157 -0.627 RESID 47 (V): N 120.280 120.280 119.235 1.045 RESID 47 (V): HA 3.380 3.380 3.506 -0.126 RESID 47 (V): C 176.860 176.860 177.948 -1.088 RESID 47 (V): CA 66.720 66.720 66.727 -0.007 RESID 47 (V): CB 31.420 31.420 31.902 -0.482 RESID 47 (V): H 7.910 7.910 8.143 -0.233 RESID 48 (V): N 119.370 119.370 119.543 -0.173 RESID 48 (V): HA 3.350 3.350 3.421 -0.071 RESID 48 (V): C 178.200 178.200 177.583 0.617 RESID 48 (V): CA 66.860 66.860 66.990 -0.130 RESID 48 (V): CB 31.980 31.980 31.350 0.630 RESID 48 (V): H 8.240 8.240 8.103 0.137 RESID 49 (K): N 117.640 117.640 120.031 -2.391 RESID 49 (K): HA 4.080 4.080 3.920 0.160 RESID 49 (K): C 178.920 178.920 178.611 0.309 RESID 49 (K): CA 58.990 58.990 59.639 -0.649 RESID 49 (K): CB 32.520 32.520 32.328 0.192 RESID 49 (K): H 7.830 7.830 8.108 -0.278 RESID 50 (A): N 120.810 120.810 121.973 -1.163 RESID 50 (A): HA 4.060 4.060 4.071 -0.011 RESID 50 (A): C 179.390 179.390 179.837 -0.447 RESID 50 (A): CA 54.800 54.800 54.870 -0.070 RESID 50 (A): CB 19.000 19.000 18.064 0.937 RESID 50 (A): H 7.920 7.920 7.845 0.075 RESID 51 (L): N 118.510 118.510 118.747 -0.237 RESID 51 (L): HA 3.560 3.560 3.631 -0.071 RESID 51 (L): C 177.800 177.800 178.689 -0.889 RESID 51 (L): CA 58.210 58.210 57.959 0.251 RESID 51 (L): CB 40.290 40.290 41.058 -0.768 RESID 51 (L): H 8.210 8.210 8.249 -0.039 RESID 52 (D): N 116.940 116.940 118.423 -1.483 RESID 52 (D): HA 4.520 4.520 4.619 -0.099 RESID 52 (D): C 178.800 178.800 178.943 -0.143 RESID 52 (D): CA 57.400 57.400 56.838 0.562 RESID 52 (D): CB 40.910 40.910 40.501 0.409 RESID 52 (D): H 7.710 7.710 7.789 -0.079 RESID 53 (Q): N 120.360 120.360 121.106 -0.746 RESID 53 (Q): HA 3.980 3.980 4.130 -0.150 RESID 53 (Q): C 178.310 178.310 178.369 -0.059 RESID 53 (Q): CA 59.370 59.370 58.422 0.948 RESID 53 (Q): CB 28.340 28.340 28.328 0.012 RESID 53 (Q): H 8.200 8.200 8.090 0.110 RESID 54 (L): N 118.990 118.990 119.447 -0.457 RESID 54 (L): HA 3.980 3.980 4.027 -0.047 RESID 54 (L): C 179.660 179.660 178.875 0.785 RESID 54 (L): CA 57.750 57.750 57.767 -0.017 RESID 54 (L): CB 43.440 43.440 41.645 1.795 RESID 54 (L): H 8.500 8.500 8.470 0.030 RESID 55 (A): N 122.270 122.270 120.822 1.448 RESID 55 (A): HA 4.370 4.370 4.366 0.004 RESID 55 (A): C 181.940 181.940 179.774 2.166 RESID 55 (A): CA 54.710 54.710 54.458 0.252 RESID 55 (A): CB 17.590 17.590 18.524 -0.934 RESID 55 (A): H 8.350 8.350 7.768 0.582 RESID 56 (Q): N 122.320 122.320 118.267 4.053 RESID 56 (Q): HA 4.070 4.070 4.105 -0.035 RESID 56 (Q): C 178.840 178.840 178.273 0.567 RESID 56 (Q): CA 59.180 59.180 58.007 1.173 RESID 56 (Q): CB 28.050 28.050 28.680 -0.630 RESID 56 (Q): H 8.610 8.610 7.941 0.669 RESID 57 (E): N 115.890 115.890 116.167 -0.277 RESID 57 (E): HA 4.220 4.220 4.252 -0.032 RESID 57 (E): C 177.000 177.000 177.048 -0.048 RESID 57 (E): CA 56.680 56.680 56.546 0.134 RESID 57 (E): CB 30.790 30.790 30.283 0.507 RESID 57 (E): H 8.060 8.060 7.846 0.214 RESID 58 (G): N 107.440 107.440 106.399 1.041 RESID 58 (G): C 174.340 174.340 175.259 -0.919 RESID 58 (G): CA 45.580 45.580 45.493 0.087 RESID 58 (G): H 7.920 7.920 7.889 0.031 RESID 59 (K): N 118.190 118.190 119.042 -0.852 RESID 59 (K): HA 4.160 4.160 4.398 -0.238 RESID 59 (K): C 176.150 176.150 176.463 -0.313 RESID 59 (K): CA 57.790 57.790 57.058 0.732 RESID 59 (K): CB 34.180 34.180 33.384 0.796 RESID 59 (K): H 8.170 8.170 8.592 -0.422 RESID 60 (I): N 107.860 107.860 113.074 -5.214 RESID 60 (I): HA 4.570 4.570 4.441 0.129 RESID 60 (I): C 172.900 172.900 174.112 -1.212 RESID 60 (I): CA 58.540 58.540 59.301 -0.761 RESID 60 (I): CB 40.910 40.910 41.409 -0.499 RESID 60 (I): H 7.140 7.140 7.258 -0.118 RESID 61 (K): N 119.750 119.750 121.447 -1.697 RESID 61 (K): HA 4.410 4.410 4.546 -0.136 RESID 61 (K): C 173.930 173.930 174.555 -0.625 RESID 61 (K): CA 54.260 54.260 54.788 -0.528 RESID 61 (K): CB 34.670 34.670 34.976 -0.306 RESID 61 (K): H 8.670 8.670 8.343 0.327 RESID 62 (E): N 117.580 117.580 119.342 -1.762 RESID 62 (E): HA 5.140 5.140 5.215 -0.075 RESID 62 (E): C 175.630 175.630 174.926 0.704 RESID 62 (E): CA 53.580 53.580 54.129 -0.549 RESID 62 (E): CB 33.910 33.910 33.293 0.617 RESID 62 (E): H 8.130 8.130 8.103 0.027 RESID 63 (K): N 122.890 122.890 120.238 2.652 RESID 63 (K): HA 4.550 4.550 4.699 -0.149 RESID 63 (K): C 174.510 174.510 174.779 -0.269 RESID 63 (K): CA 55.010 55.010 54.803 0.207 RESID 63 (K): CB 36.280 36.280 35.899 0.381 RESID 63 (K): H 8.880 8.880 8.934 -0.054 RESID 64 (T): N 117.560 117.560 117.230 0.330 RESID 64 (T): HA 4.760 4.760 4.765 -0.005 RESID 64 (T): C 173.870 173.870 173.396 0.474 RESID 64 (T): CA 62.120 62.120 62.368 -0.249 RESID 64 (T): CB 69.740 69.740 69.549 0.190 RESID 64 (T): H 8.410 8.410 8.419 -0.009 RESID 65 (Y): N 127.630 127.630 129.177 -1.547 RESID 65 (Y): HA 4.710 4.710 4.532 0.178 RESID 65 (Y): C 175.780 175.780 175.392 0.388 RESID 65 (Y): CA 56.530 56.530 56.931 -0.401 RESID 65 (Y): CB 39.220 39.220 39.566 -0.346 RESID 65 (Y): H 8.770 8.770 8.919 -0.149 RESID 67 (K): N 120.220 120.220 123.930 -3.710 RESID 67 (K): HA 4.200 4.200 4.423 -0.223 RESID 67 (K): C 175.890 175.890 176.240 -0.350 RESID 67 (K): CA 56.300 56.300 56.202 0.098 RESID 67 (K): CB 32.180 32.180 33.022 -0.842 RESID 67 (K): H 8.110 8.110 8.433 -0.323 RESID 68 (Q): N 119.090 119.090 119.119 -0.029 RESID 68 (Q): HA 4.680 4.680 4.763 -0.083 RESID 68 (Q): C 174.080 174.080 174.499 -0.419 RESID 68 (Q): CA 54.800 54.800 54.188 0.612 RESID 68 (Q): CB 31.590 31.590 31.758 -0.168 RESID 68 (Q): H 7.920 7.920 7.698 0.222 RESID 69 (K): N 123.400 123.400 120.194 3.206 RESID 69 (K): HA 4.740 4.740 5.049 -0.309 RESID 69 (K): C 175.820 175.820 175.561 0.259 RESID 69 (K): CA 56.090 56.090 55.411 0.679 RESID 69 (K): CB 33.910 33.910 35.251 -1.341 RESID 69 (K): H 8.370 8.370 8.498 -0.128 RESID 70 (I): N 120.640 120.640 121.348 -0.708 RESID 70 (I): HA 4.560 4.560 4.612 -0.052 RESID 70 (I): C 173.330 173.330 174.322 -0.992 RESID 70 (I): CA 59.050 59.050 60.372 -1.322 RESID 70 (I): CB 40.680 40.680 40.649 0.031 RESID 70 (I): H 8.780 8.780 8.757 0.023 RESID 71 (Y): N 120.200 120.200 124.809 -4.609 RESID 71 (Y): HA 5.590 5.590 5.557 0.033 RESID 71 (Y): C 175.840 175.840 175.215 0.625 RESID 71 (Y): CA 56.810 56.810 55.940 0.870 RESID 71 (Y): CB 42.520 42.520 41.684 0.835 RESID 71 (Y): H 8.810 8.810 9.278 -0.468 RESID 72 (F): N 113.950 113.950 116.571 -2.621 RESID 72 (F): HA 5.000 5.000 5.165 -0.165 RESID 72 (F): C 172.950 172.950 173.427 -0.477 RESID 72 (F): CA 55.710 55.710 56.131 -0.421 RESID 72 (F): CB 40.050 40.050 41.989 -1.939 RESID 72 (F): H 8.470 8.470 8.767 -0.297 RESID 73 (A): N 123.890 123.890 123.163 0.727 RESID 73 (A): HA 4.540 4.540 4.297 0.243 RESID 73 (A): C 176.090 176.090 176.280 -0.190 RESID 73 (A): CA 51.470 51.470 51.864 -0.394 RESID 73 (A): CB 19.980 19.980 19.905 0.075 RESID 73 (A): H 8.850 8.850 8.879 -0.029 N HA C CA CB H RESID 14 (G): -1.927 ----- -0.085 0.484 ----- -0.780 RESID 15 (I): -0.479 -0.090 0.854 -0.614 0.987 -0.064 RESID 16 (I): 0.437 -0.357 -1.298 0.030 -0.000 -0.164 RESID 17 (L): -0.373 -0.101 -0.521 0.019 0.107 0.333 RESID 18 (R): -2.178 0.129 -0.221 -0.085 -0.386 -0.373 RESID 19 (Y): -1.866 0.150 -0.386 0.112 0.124 -0.269 RESID 20 (L): -0.825 0.092 1.692 0.766 -0.045 -0.093 RESID 21 (Q): 0.819 -0.160 -0.305 0.093 -0.446 0.499 RESID 22 (E): -0.290 -0.087 0.526 0.030 -0.015 0.197 RESID 23 (Q): -1.755 -0.294 0.470 0.373 1.166 0.289 RESID 24 (N): -2.185 0.171 -0.594 -0.279 0.276 -0.199 RESID 25 (R): -3.670 0.046 -0.634 0.850 -0.534 -0.655 RESID 26 (P): ----- 0.607 ----- -1.072 0.733 ----- RESID 27 (Y): -5.089 0.442 0.251 0.614 3.518 0.096 RESID 28 (S): -1.639 0.174 -0.929 -0.834 -0.020 0.448 RESID 29 (A): -1.050 -0.210 -0.351 -0.118 0.349 1.079 RESID 30 (Q): -0.574 -0.231 -0.482 0.243 -0.808 0.589 RESID 31 (D): -0.748 0.006 -0.829 -0.202 -0.018 0.248 RESID 32 (V): -0.022 -0.349 -1.016 1.376 -0.852 -0.221 RESID 33 (F): -4.060 -0.008 0.240 -0.855 -0.200 0.507 RESID 34 (G): 0.052 ----- 0.368 -0.401 ----- 0.246 RESID 35 (N): -0.773 0.008 -0.279 -0.539 -0.754 0.335 RESID 36 (L): -1.743 0.192 -0.411 -0.753 1.042 -0.405 RESID 37 (Q): 0.541 -0.038 0.511 0.907 -0.263 -0.836 RESID 38 (K): 2.112 -0.283 -0.038 1.229 -0.815 0.771 RESID 39 (E): -0.783 -0.189 -1.068 0.014 0.165 0.354 RESID 40 (H): -2.208 -0.020 1.245 0.311 1.015 -0.082 RESID 41 (G): -0.177 ----- 0.349 1.857 ----- -0.116 RESID 42 (L): -4.342 -0.092 0.151 -0.456 0.387 -0.478 RESID 43 (G): 0.029 ----- -1.025 -0.292 ----- 0.337 RESID 44 (K): 1.140 -0.117 -0.559 1.452 -0.887 -0.340 RESID 45 (A): -2.328 -0.128 0.866 0.332 -0.492 0.023 RESID 46 (A): -1.442 -0.086 0.663 -0.135 -0.150 -0.627 RESID 47 (V): 1.045 -0.126 -1.088 -0.007 -0.482 -0.233 RESID 48 (V): -0.173 -0.071 0.617 -0.130 0.630 0.137 RESID 49 (K): -2.391 0.160 0.309 -0.649 0.192 -0.278 RESID 50 (A): -1.163 -0.011 -0.447 -0.070 0.937 0.075 RESID 51 (L): -0.237 -0.071 -0.889 0.251 -0.768 -0.039 RESID 52 (D): -1.483 -0.099 -0.143 0.562 0.409 -0.079 RESID 53 (Q): -0.746 -0.150 -0.059 0.948 0.012 0.110 RESID 54 (L): -0.457 -0.047 0.785 -0.017 1.795 0.030 RESID 55 (A): 1.448 0.004 2.166 0.252 -0.934 0.582 RESID 56 (Q): 4.053 -0.035 0.567 1.173 -0.630 0.669 RESID 57 (E): -0.277 -0.032 -0.048 0.134 0.507 0.214 RESID 58 (G): 1.041 ----- -0.919 0.087 ----- 0.031 RESID 59 (K): -0.852 -0.238 -0.313 0.732 0.796 -0.422 RESID 60 (I): -5.214 0.129 -1.212 -0.761 -0.499 -0.118 RESID 61 (K): -1.697 -0.136 -0.625 -0.528 -0.306 0.327 RESID 62 (E): -1.762 -0.075 0.704 -0.549 0.617 0.027 RESID 63 (K): 2.652 -0.149 -0.269 0.207 0.381 -0.054 RESID 64 (T): 0.330 -0.005 0.474 -0.249 0.190 -0.009 RESID 65 (Y): -1.547 0.178 0.388 -0.401 -0.346 -0.149 RESID 67 (K): -3.710 -0.223 -0.350 0.098 -0.842 -0.323 RESID 68 (Q): -0.029 -0.083 -0.419 0.612 -0.168 0.222 RESID 69 (K): 3.206 -0.309 0.259 0.679 -1.341 -0.128 RESID 70 (I): -0.708 -0.052 -0.992 -1.322 0.031 0.023 RESID 71 (Y): -4.609 0.033 0.625 0.870 0.835 -0.468 RESID 72 (F): -2.621 -0.165 -0.477 -0.421 -1.939 -0.297 RESID 73 (A): 0.727 0.243 -0.190 -0.394 0.075 -0.029 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 58 Average Difference: 0.906 +/- 1.891 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 65 Average Difference: 0.009 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.737 ppm Count: 59 Average Difference: 0.097 +/- 0.737 ppm DATA CS_STAT_INFO CA RMS: 0.659 ppm Count: 60 Average Difference: -0.107 +/- 0.656 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 55 Average Difference: -0.033 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 58 Average Difference: -0.008 +/- 0.382 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.158 -0.198 RESID 13 (P): C 177.740 177.740 179.064 -1.324 RESID 13 (P): CA 66.980 66.980 66.154 0.826 RESID 13 (P): CB 30.420 30.420 30.963 -0.543 RESID 14 (G): N 103.910 103.910 105.798 -1.888 RESID 14 (G): C 176.450 176.450 176.527 -0.077 RESID 14 (G): CA 47.200 47.200 46.704 0.496 RESID 14 (G): H 7.620 7.620 8.403 -0.783 RESID 15 (I): N 122.900 122.900 123.374 -0.474 RESID 15 (I): HA 3.470 3.470 3.569 -0.099 RESID 15 (I): C 178.810 178.810 177.948 0.862 RESID 15 (I): CA 64.740 64.740 65.329 -0.589 RESID 15 (I): CB 38.780 38.780 37.788 0.992 RESID 15 (I): H 7.660 7.660 7.737 -0.077 RESID 16 (I): N 120.300 120.300 119.979 0.321 RESID 16 (I): HA 3.330 3.330 3.690 -0.360 RESID 16 (I): C 176.680 176.680 177.949 -1.269 RESID 16 (I): CA 65.450 65.450 65.457 -0.007 RESID 16 (I): CB 37.870 37.870 37.864 0.006 RESID 16 (I): H 8.130 8.130 8.376 -0.246 RESID 17 (L): N 120.680 120.680 121.032 -0.352 RESID 17 (L): HA 3.860 3.860 3.969 -0.109 RESID 17 (L): C 177.830 177.830 178.437 -0.607 RESID 17 (L): CA 58.560 58.560 58.514 0.046 RESID 17 (L): CB 41.640 41.640 41.602 0.038 RESID 17 (L): H 8.560 8.560 8.168 0.392 RESID 18 (R): N 116.160 116.160 118.803 -2.643 RESID 18 (R): HA 4.080 4.080 3.926 0.154 RESID 18 (R): C 178.250 178.250 178.241 0.009 RESID 18 (R): CA 59.320 59.320 59.669 -0.349 RESID 18 (R): CB 29.590 29.590 30.084 -0.494 RESID 18 (R): H 7.580 7.580 7.994 -0.414 RESID 19 (Y): N 119.280 119.280 121.225 -1.945 RESID 19 (Y): HA 4.350 4.350 4.197 0.153 RESID 19 (Y): C 177.480 177.480 177.859 -0.379 RESID 19 (Y): CA 61.560 61.560 61.490 0.070 RESID 19 (Y): CB 38.400 38.400 38.305 0.095 RESID 19 (Y): H 7.820 7.820 8.139 -0.319 RESID 20 (L): N 117.650 117.650 118.336 -0.686 RESID 20 (L): HA 3.920 3.920 3.897 0.023 RESID 20 (L): C 181.270 181.270 179.539 1.731 RESID 20 (L): CA 58.350 58.350 57.201 1.149 RESID 20 (L): CB 41.630 41.630 41.630 -0.000 RESID 20 (L): H 8.610 8.610 8.767 -0.157 RESID 21 (Q): N 119.530 119.530 119.590 -0.060 RESID 21 (Q): HA 3.920 3.920 4.119 -0.199 RESID 21 (Q): C 177.950 177.950 177.978 -0.028 RESID 21 (Q): CA 58.840 58.840 58.343 0.497 RESID 21 (Q): CB 28.400 28.400 28.517 -0.117 RESID 21 (Q): H 8.630 8.630 8.234 0.396 RESID 22 (E): N 118.500 118.500 118.788 -0.288 RESID 22 (E): HA 4.010 4.010 4.122 -0.112 RESID 22 (E): C 178.790 178.790 178.471 0.319 RESID 22 (E): CA 58.630 58.630 58.209 0.422 RESID 22 (E): CB 29.870 29.870 30.054 -0.184 RESID 22 (E): H 8.260 8.260 8.151 0.109 RESID 23 (Q): N 115.130 115.130 117.077 -1.947 RESID 23 (Q): HA 3.970 3.970 4.246 -0.276 RESID 23 (Q): C 177.150 177.150 176.695 0.455 RESID 23 (Q): CA 56.500 56.500 56.309 0.191 RESID 23 (Q): CB 30.350 30.350 29.109 1.241 RESID 23 (Q): H 8.110 8.110 7.839 0.271 RESID 24 (N): N 113.770 113.770 115.767 -1.997 RESID 24 (N): HA 4.550 4.550 4.388 0.162 RESID 24 (N): C 173.280 173.280 173.851 -0.571 RESID 24 (N): CA 53.860 53.860 54.119 -0.259 RESID 24 (N): CB 37.840 37.840 37.573 0.267 RESID 24 (N): H 8.000 8.000 8.160 -0.160 RESID 25 (R): N 113.220 113.220 116.900 -3.680 RESID 25 (R): HA 4.730 4.730 4.680 0.050 RESID 25 (R): C 172.740 172.740 173.416 -0.676 RESID 25 (R): CA 53.390 53.390 52.520 0.870 RESID 25 (R): CB 31.500 31.500 31.988 -0.488 RESID 25 (R): H 7.100 7.100 7.842 -0.742 RESID 26 (P): HA 5.300 5.300 4.718 0.582 RESID 26 (P): CA 61.330 61.330 62.413 -1.083 RESID 26 (P): CB 32.690 32.690 31.982 0.708 RESID 27 (Y): N 118.560 118.560 123.126 -4.566 RESID 27 (Y): HA 5.160 5.160 4.783 0.377 RESID 27 (Y): C 175.960 175.960 175.868 0.092 RESID 27 (Y): CA 57.620 57.620 56.805 0.815 RESID 27 (Y): CB 45.830 45.830 42.516 3.314 RESID 27 (Y): H 9.040 9.040 8.885 0.155 RESID 28 (S): N 117.540 117.540 118.968 -1.428 RESID 28 (S): HA 5.290 5.290 4.996 0.294 RESID 28 (S): C 175.120 175.120 176.109 -0.989 RESID 28 (S): CA 56.790 56.790 57.615 -0.825 RESID 28 (S): CB 65.290 65.290 65.100 0.190 RESID 28 (S): H 9.590 9.590 9.283 0.307 RESID 29 (A): N 122.480 122.480 123.369 -0.889 RESID 29 (A): HA 3.890 3.890 4.103 -0.213 RESID 29 (A): C 179.570 179.570 180.035 -0.465 RESID 29 (A): CA 55.690 55.690 55.720 -0.030 RESID 29 (A): CB 18.940 18.940 18.705 0.235 RESID 29 (A): H 9.830 9.830 8.850 0.980 RESID 30 (Q): N 116.680 116.680 117.570 -0.890 RESID 30 (Q): HA 4.000 4.000 4.200 -0.200 RESID 30 (Q): C 178.110 178.110 178.450 -0.340 RESID 30 (Q): CA 59.020 59.020 58.884 0.136 RESID 30 (Q): CB 27.910 27.910 28.658 -0.748 RESID 30 (Q): H 8.580 8.580 8.432 0.148 RESID 31 (D): N 120.540 120.540 121.711 -1.171 RESID 31 (D): HA 4.570 4.570 4.494 0.076 RESID 31 (D): C 178.000 178.000 178.961 -0.961 RESID 31 (D): CA 57.070 57.070 57.565 -0.495 RESID 31 (D): CB 41.010 41.010 40.756 0.254 RESID 31 (D): H 7.950 7.950 8.235 -0.285 RESID 32 (V): N 120.050 120.050 119.647 0.403 RESID 32 (V): HA 3.110 3.110 3.468 -0.358 RESID 32 (V): C 176.700 176.700 177.729 -1.029 RESID 32 (V): CA 67.680 67.680 66.144 1.536 RESID 32 (V): CB 31.010 31.010 31.858 -0.848 RESID 32 (V): H 8.220 8.220 8.329 -0.109 RESID 33 (F): N 116.980 116.980 121.432 -4.452 RESID 33 (F): HA 4.130 4.130 4.137 -0.007 RESID 33 (F): C 177.340 177.340 177.179 0.161 RESID 33 (F): CA 60.180 60.180 60.922 -0.742 RESID 33 (F): CB 38.420 38.420 38.541 -0.122 RESID 33 (F): H 8.290 8.290 7.791 0.499 RESID 34 (G): N 105.970 105.970 105.952 0.018 RESID 34 (G): C 176.440 176.440 176.025 0.415 RESID 34 (G): CA 46.760 46.760 47.122 -0.362 RESID 34 (G): H 8.560 8.560 8.579 -0.019 RESID 35 (N): N 119.330 119.330 120.429 -1.099 RESID 35 (N): HA 4.500 4.500 4.466 0.034 RESID 35 (N): C 177.080 177.080 177.462 -0.382 RESID 35 (N): CA 54.580 54.580 55.341 -0.761 RESID 35 (N): CB 37.710 37.710 38.339 -0.629 RESID 35 (N): H 8.270 8.270 7.924 0.346 RESID 36 (L): N 117.960 117.960 119.736 -1.776 RESID 36 (L): HA 4.480 4.480 4.289 0.191 RESID 36 (L): C 177.990 177.990 178.674 -0.684 RESID 36 (L): CA 55.090 55.090 56.060 -0.970 RESID 36 (L): CB 42.270 42.270 41.309 0.961 RESID 36 (L): H 7.450 7.450 7.931 -0.481 RESID 37 (Q): N 121.190 121.190 120.992 0.198 RESID 37 (Q): HA 3.850 3.850 3.941 -0.091 RESID 37 (Q): C 178.240 178.240 178.079 0.161 RESID 37 (Q): CA 60.280 60.280 59.231 1.049 RESID 37 (Q): CB 27.980 27.980 28.256 -0.276 RESID 37 (Q): H 7.310 7.310 8.338 -1.028 RESID 38 (K): N 119.590 119.590 118.151 1.439 RESID 38 (K): HA 3.860 3.860 4.115 -0.255 RESID 38 (K): C 178.090 178.090 178.445 -0.355 RESID 38 (K): CA 59.400 59.400 58.563 0.837 RESID 38 (K): CB 31.700 31.700 32.530 -0.830 RESID 38 (K): H 8.500 8.500 7.477 1.023 RESID 39 (E): N 116.720 116.720 117.338 -0.618 RESID 39 (E): HA 3.920 3.920 4.117 -0.197 RESID 39 (E): C 176.580 176.580 177.814 -1.234 RESID 39 (E): CA 58.250 58.250 58.266 -0.016 RESID 39 (E): CB 30.480 30.480 30.312 0.168 RESID 39 (E): H 8.290 8.290 7.940 0.350 RESID 40 (H): N 112.640 112.640 114.949 -2.309 RESID 40 (H): HA 4.710 4.710 4.726 -0.016 RESID 40 (H): C 176.970 176.970 175.772 1.198 RESID 40 (H): CA 56.630 56.630 56.335 0.295 RESID 40 (H): CB 32.970 32.970 31.671 1.299 RESID 40 (H): H 7.640 7.640 7.756 -0.116 RESID 41 (G): N 108.210 108.210 108.228 -0.018 RESID 41 (G): C 174.560 174.560 174.220 0.340 RESID 41 (G): CA 47.180 47.180 45.255 1.925 RESID 41 (G): H 8.100 8.100 8.119 -0.019 RESID 42 (L): N 117.300 117.300 121.519 -4.219 RESID 42 (L): HA 4.310 4.310 4.407 -0.097 RESID 42 (L): C 177.790 177.790 177.669 0.121 RESID 42 (L): CA 54.410 54.410 54.879 -0.469 RESID 42 (L): CB 42.820 42.820 42.474 0.346 RESID 42 (L): H 6.850 6.850 7.388 -0.538 RESID 43 (G): N 109.450 109.450 109.053 0.397 RESID 43 (G): C 173.630 173.630 174.684 -1.054 RESID 43 (G): CA 44.340 44.340 44.598 -0.258 RESID 43 (G): H 8.690 8.690 8.284 0.406 RESID 44 (K): N 123.130 123.130 121.475 1.655 RESID 44 (K): HA 3.180 3.180 3.218 -0.038 RESID 44 (K): C 177.960 177.960 178.535 -0.575 RESID 44 (K): CA 60.450 60.450 59.039 1.411 RESID 44 (K): CB 30.950 30.950 31.896 -0.946 RESID 44 (K): H 8.320 8.320 8.678 -0.358 RESID 45 (A): N 119.150 119.150 121.474 -2.324 RESID 45 (A): HA 3.970 3.970 4.087 -0.117 RESID 45 (A): C 180.320 180.320 179.437 0.883 RESID 45 (A): CA 54.980 54.980 54.673 0.307 RESID 45 (A): CB 17.380 17.380 17.848 -0.468 RESID 45 (A): H 8.360 8.360 8.339 0.021 RESID 46 (A): N 120.560 120.560 121.944 -1.384 RESID 46 (A): HA 4.030 4.030 4.099 -0.069 RESID 46 (A): C 180.760 180.760 180.128 0.632 RESID 46 (A): CA 54.530 54.530 54.726 -0.196 RESID 46 (A): CB 18.070 18.070 18.195 -0.126 RESID 46 (A): H 7.530 7.530 8.174 -0.644 RESID 47 (V): N 120.280 120.280 118.987 1.293 RESID 47 (V): HA 3.380 3.380 3.520 -0.140 RESID 47 (V): C 176.860 176.860 177.942 -1.082 RESID 47 (V): CA 66.720 66.720 66.623 0.097 RESID 47 (V): CB 31.420 31.420 31.905 -0.485 RESID 47 (V): H 7.910 7.910 8.005 -0.095 RESID 48 (V): N 119.370 119.370 119.789 -0.419 RESID 48 (V): HA 3.350 3.350 3.436 -0.086 RESID 48 (V): C 178.200 178.200 177.725 0.475 RESID 48 (V): CA 66.860 66.860 67.092 -0.232 RESID 48 (V): CB 31.980 31.980 31.334 0.645 RESID 48 (V): H 8.240 8.240 8.113 0.127 RESID 49 (K): N 117.640 117.640 119.127 -1.487 RESID 49 (K): HA 4.080 4.080 3.977 0.103 RESID 49 (K): C 178.920 178.920 178.922 -0.002 RESID 49 (K): CA 58.990 58.990 59.638 -0.648 RESID 49 (K): CB 32.520 32.520 32.147 0.373 RESID 49 (K): H 7.830 7.830 8.152 -0.322 RESID 50 (A): N 120.810 120.810 123.261 -2.451 RESID 50 (A): HA 4.060 4.060 4.125 -0.065 RESID 50 (A): C 179.390 179.390 179.558 -0.168 RESID 50 (A): CA 54.800 54.800 54.803 -0.003 RESID 50 (A): CB 19.000 19.000 18.380 0.620 RESID 50 (A): H 7.920 7.920 7.744 0.176 RESID 51 (L): N 118.510 118.510 119.284 -0.774 RESID 51 (L): HA 3.560 3.560 3.632 -0.072 RESID 51 (L): C 177.800 177.800 178.766 -0.966 RESID 51 (L): CA 58.210 58.210 58.141 0.069 RESID 51 (L): CB 40.290 40.290 41.078 -0.788 RESID 51 (L): H 8.210 8.210 8.209 0.001 RESID 52 (D): N 116.940 116.940 118.643 -1.703 RESID 52 (D): HA 4.520 4.520 4.527 -0.007 RESID 52 (D): C 178.800 178.800 179.036 -0.236 RESID 52 (D): CA 57.400 57.400 57.034 0.366 RESID 52 (D): CB 40.910 40.910 40.313 0.597 RESID 52 (D): H 7.710 7.710 7.890 -0.180 RESID 53 (Q): N 120.360 120.360 120.615 -0.255 RESID 53 (Q): HA 3.980 3.980 4.066 -0.086 RESID 53 (Q): C 178.310 178.310 178.410 -0.100 RESID 53 (Q): CA 59.370 59.370 59.043 0.327 RESID 53 (Q): CB 28.340 28.340 28.753 -0.413 RESID 53 (Q): H 8.200 8.200 7.999 0.201 RESID 54 (L): N 118.990 118.990 119.856 -0.866 RESID 54 (L): HA 3.980 3.980 4.052 -0.072 RESID 54 (L): C 179.660 179.660 179.058 0.602 RESID 54 (L): CA 57.750 57.750 57.758 -0.007 RESID 54 (L): CB 43.440 43.440 41.729 1.711 RESID 54 (L): H 8.500 8.500 8.408 0.092 RESID 55 (A): N 122.270 122.270 120.708 1.562 RESID 55 (A): HA 4.370 4.370 4.420 -0.050 RESID 55 (A): C 181.940 181.940 179.761 2.179 RESID 55 (A): CA 54.710 54.710 54.449 0.261 RESID 55 (A): CB 17.590 17.590 18.567 -0.977 RESID 55 (A): H 8.350 8.350 7.902 0.448 RESID 56 (Q): N 122.320 122.320 118.188 4.132 RESID 56 (Q): HA 4.070 4.070 4.118 -0.048 RESID 56 (Q): C 178.840 178.840 178.333 0.507 RESID 56 (Q): CA 59.180 59.180 57.927 1.253 RESID 56 (Q): CB 28.050 28.050 28.688 -0.638 RESID 56 (Q): H 8.610 8.610 7.960 0.650 RESID 57 (E): N 115.890 115.890 117.235 -1.345 RESID 57 (E): HA 4.220 4.220 4.245 -0.025 RESID 57 (E): C 177.000 177.000 177.031 -0.031 RESID 57 (E): CA 56.680 56.680 56.547 0.133 RESID 57 (E): CB 30.790 30.790 30.355 0.435 RESID 57 (E): H 8.060 8.060 8.176 -0.116 RESID 58 (G): N 107.440 107.440 106.267 1.173 RESID 58 (G): C 174.340 174.340 174.993 -0.653 RESID 58 (G): CA 45.580 45.580 45.407 0.173 RESID 58 (G): H 7.920 7.920 7.904 0.016 RESID 59 (K): N 118.190 118.190 119.372 -1.182 RESID 59 (K): HA 4.160 4.160 4.443 -0.283 RESID 59 (K): C 176.150 176.150 176.167 -0.017 RESID 59 (K): CA 57.790 57.790 57.516 0.274 RESID 59 (K): CB 34.180 34.180 33.744 0.436 RESID 59 (K): H 8.170 8.170 8.518 -0.348 RESID 60 (I): N 107.860 107.860 113.536 -5.676 RESID 60 (I): HA 4.570 4.570 4.478 0.092 RESID 60 (I): C 172.900 172.900 174.152 -1.252 RESID 60 (I): CA 58.540 58.540 59.072 -0.532 RESID 60 (I): CB 40.910 40.910 41.237 -0.327 RESID 60 (I): H 7.140 7.140 7.324 -0.184 RESID 61 (K): N 119.750 119.750 121.634 -1.884 RESID 61 (K): HA 4.410 4.410 4.542 -0.132 RESID 61 (K): C 173.930 173.930 174.592 -0.662 RESID 61 (K): CA 54.260 54.260 54.805 -0.545 RESID 61 (K): CB 34.670 34.670 34.958 -0.288 RESID 61 (K): H 8.670 8.670 8.351 0.319 RESID 62 (E): N 117.580 117.580 119.212 -1.632 RESID 62 (E): HA 5.140 5.140 5.187 -0.047 RESID 62 (E): C 175.630 175.630 174.934 0.696 RESID 62 (E): CA 53.580 53.580 54.139 -0.559 RESID 62 (E): CB 33.910 33.910 33.283 0.627 RESID 62 (E): H 8.130 8.130 8.117 0.013 RESID 63 (K): N 122.890 122.890 120.274 2.616 RESID 63 (K): HA 4.550 4.550 4.703 -0.153 RESID 63 (K): C 174.510 174.510 174.807 -0.297 RESID 63 (K): CA 55.010 55.010 54.827 0.183 RESID 63 (K): CB 36.280 36.280 35.891 0.389 RESID 63 (K): H 8.880 8.880 8.922 -0.042 RESID 64 (T): N 117.560 117.560 117.569 -0.009 RESID 64 (T): HA 4.760 4.760 4.777 -0.017 RESID 64 (T): C 173.870 173.870 173.525 0.345 RESID 64 (T): CA 62.120 62.120 62.323 -0.203 RESID 64 (T): CB 69.740 69.740 69.550 0.190 RESID 64 (T): H 8.410 8.410 8.463 -0.053 RESID 65 (Y): N 127.630 127.630 129.697 -2.067 RESID 65 (Y): HA 4.710 4.710 4.500 0.210 RESID 65 (Y): C 175.780 175.780 175.632 0.148 RESID 65 (Y): CA 56.530 56.530 56.625 -0.095 RESID 65 (Y): CB 39.220 39.220 38.719 0.501 RESID 65 (Y): H 8.770 8.770 8.844 -0.074 RESID 67 (K): N 120.220 120.220 124.023 -3.803 RESID 67 (K): HA 4.200 4.200 4.414 -0.214 RESID 67 (K): C 175.890 175.890 176.237 -0.347 RESID 67 (K): CA 56.300 56.300 56.111 0.189 RESID 67 (K): CB 32.180 32.180 33.126 -0.945 RESID 67 (K): H 8.110 8.110 8.412 -0.302 RESID 68 (Q): N 119.090 119.090 119.247 -0.157 RESID 68 (Q): HA 4.680 4.680 4.744 -0.064 RESID 68 (Q): C 174.080 174.080 174.571 -0.491 RESID 68 (Q): CA 54.800 54.800 54.272 0.528 RESID 68 (Q): CB 31.590 31.590 31.497 0.093 RESID 68 (Q): H 7.920 7.920 7.683 0.237 RESID 69 (K): N 123.400 123.400 120.285 3.115 RESID 69 (K): HA 4.740 4.740 5.075 -0.335 RESID 69 (K): C 175.820 175.820 175.559 0.261 RESID 69 (K): CA 56.090 56.090 55.417 0.673 RESID 69 (K): CB 33.910 33.910 35.344 -1.434 RESID 69 (K): H 8.370 8.370 8.502 -0.132 RESID 70 (I): N 120.640 120.640 121.283 -0.643 RESID 70 (I): HA 4.560 4.560 4.664 -0.104 RESID 70 (I): C 173.330 173.330 174.196 -0.866 RESID 70 (I): CA 59.050 59.050 60.369 -1.319 RESID 70 (I): CB 40.680 40.680 41.116 -0.436 RESID 70 (I): H 8.780 8.780 8.865 -0.085 RESID 71 (Y): N 120.200 120.200 124.707 -4.507 RESID 71 (Y): HA 5.590 5.590 5.477 0.113 RESID 71 (Y): C 175.840 175.840 175.136 0.704 RESID 71 (Y): CA 56.810 56.810 55.998 0.812 RESID 71 (Y): CB 42.520 42.520 41.734 0.786 RESID 71 (Y): H 8.810 8.810 9.294 -0.484 RESID 72 (F): N 113.950 113.950 116.553 -2.603 RESID 72 (F): HA 5.000 5.000 5.158 -0.158 RESID 72 (F): C 172.950 172.950 173.400 -0.450 RESID 72 (F): CA 55.710 55.710 56.251 -0.541 RESID 72 (F): CB 40.050 40.050 41.919 -1.869 RESID 72 (F): H 8.470 8.470 8.777 -0.307 RESID 73 (A): N 123.890 123.890 123.397 0.493 RESID 73 (A): HA 4.540 4.540 4.286 0.254 RESID 73 (A): C 176.090 176.090 176.180 -0.090 RESID 73 (A): CA 51.470 51.470 51.830 -0.360 RESID 73 (A): CB 19.980 19.980 19.934 0.046 RESID 73 (A): H 8.850 8.850 8.855 -0.005 N HA C CA CB H RESID 14 (G): -1.888 ----- -0.077 0.496 ----- -0.783 RESID 15 (I): -0.474 -0.099 0.862 -0.589 0.992 -0.077 RESID 16 (I): 0.321 -0.360 -1.269 -0.007 0.006 -0.246 RESID 17 (L): -0.352 -0.109 -0.607 0.046 0.038 0.392 RESID 18 (R): -2.643 0.154 0.009 -0.349 -0.494 -0.414 RESID 19 (Y): -1.945 0.153 -0.379 0.070 0.095 -0.319 RESID 20 (L): -0.686 0.023 1.731 1.149 -0.000 -0.157 RESID 21 (Q): -0.060 -0.199 -0.028 0.497 -0.117 0.396 RESID 22 (E): -0.288 -0.112 0.319 0.422 -0.184 0.109 RESID 23 (Q): -1.947 -0.276 0.455 0.191 1.241 0.271 RESID 24 (N): -1.997 0.162 -0.571 -0.259 0.267 -0.160 RESID 25 (R): -3.680 0.050 -0.676 0.870 -0.488 -0.742 RESID 26 (P): ----- 0.582 ----- -1.083 0.708 ----- RESID 27 (Y): -4.566 0.377 0.092 0.815 3.314 0.155 RESID 28 (S): -1.428 0.294 -0.989 -0.825 0.190 0.307 RESID 29 (A): -0.889 -0.213 -0.465 -0.030 0.235 0.980 RESID 30 (Q): -0.890 -0.200 -0.340 0.136 -0.748 0.148 RESID 31 (D): -1.171 0.076 -0.961 -0.495 0.254 -0.285 RESID 32 (V): 0.403 -0.358 -1.029 1.536 -0.848 -0.109 RESID 33 (F): -4.452 -0.007 0.161 -0.742 -0.122 0.499 RESID 34 (G): 0.018 ----- 0.415 -0.362 ----- -0.019 RESID 35 (N): -1.099 0.034 -0.382 -0.761 -0.629 0.346 RESID 36 (L): -1.776 0.191 -0.684 -0.970 0.961 -0.481 RESID 37 (Q): 0.198 -0.091 0.161 1.049 -0.276 -1.028 RESID 38 (K): 1.439 -0.255 -0.355 0.837 -0.830 1.023 RESID 39 (E): -0.618 -0.197 -1.234 -0.016 0.168 0.350 RESID 40 (H): -2.309 -0.016 1.198 0.295 1.299 -0.116 RESID 41 (G): -0.018 ----- 0.340 1.925 ----- -0.019 RESID 42 (L): -4.219 -0.097 0.121 -0.469 0.346 -0.538 RESID 43 (G): 0.397 ----- -1.054 -0.258 ----- 0.406 RESID 44 (K): 1.655 -0.038 -0.575 1.411 -0.946 -0.358 RESID 45 (A): -2.324 -0.117 0.883 0.307 -0.468 0.021 RESID 46 (A): -1.384 -0.069 0.632 -0.196 -0.126 -0.644 RESID 47 (V): 1.293 -0.140 -1.082 0.097 -0.485 -0.095 RESID 48 (V): -0.419 -0.086 0.475 -0.232 0.645 0.127 RESID 49 (K): -1.487 0.103 -0.002 -0.648 0.373 -0.322 RESID 50 (A): -2.451 -0.065 -0.168 -0.003 0.620 0.176 RESID 51 (L): -0.774 -0.072 -0.966 0.069 -0.788 0.001 RESID 52 (D): -1.703 -0.007 -0.236 0.366 0.597 -0.180 RESID 53 (Q): -0.255 -0.086 -0.100 0.327 -0.413 0.201 RESID 54 (L): -0.866 -0.072 0.602 -0.007 1.711 0.092 RESID 55 (A): 1.562 -0.050 2.179 0.261 -0.977 0.448 RESID 56 (Q): 4.132 -0.048 0.507 1.253 -0.638 0.650 RESID 57 (E): -1.345 -0.025 -0.031 0.133 0.435 -0.116 RESID 58 (G): 1.173 ----- -0.653 0.173 ----- 0.016 RESID 59 (K): -1.182 -0.283 -0.017 0.274 0.436 -0.348 RESID 60 (I): -5.676 0.092 -1.252 -0.532 -0.327 -0.184 RESID 61 (K): -1.884 -0.132 -0.662 -0.545 -0.288 0.319 RESID 62 (E): -1.632 -0.047 0.696 -0.559 0.627 0.013 RESID 63 (K): 2.616 -0.153 -0.297 0.183 0.389 -0.042 RESID 64 (T): -0.009 -0.017 0.345 -0.203 0.190 -0.053 RESID 65 (Y): -2.067 0.210 0.148 -0.095 0.501 -0.074 RESID 67 (K): -3.803 -0.214 -0.347 0.189 -0.945 -0.302 RESID 68 (Q): -0.157 -0.064 -0.491 0.528 0.093 0.237 RESID 69 (K): 3.115 -0.335 0.261 0.673 -1.434 -0.132 RESID 70 (I): -0.643 -0.104 -0.866 -1.319 -0.436 -0.085 RESID 71 (Y): -4.507 0.113 0.704 0.812 0.786 -0.484 RESID 72 (F): -2.603 -0.158 -0.450 -0.541 -1.869 -0.307 RESID 73 (A): 0.493 0.254 -0.090 -0.360 0.046 -0.005 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 58 Average Difference: 0.996 +/- 1.897 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 65 Average Difference: 0.006 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.731 ppm Count: 59 Average Difference: 0.126 +/- 0.726 ppm DATA CS_STAT_INFO CA RMS: 0.663 ppm Count: 60 Average Difference: -0.096 +/- 0.662 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 55 Average Difference: -0.039 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 58 Average Difference: 0.027 +/- 0.388 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.133 -0.173 RESID 13 (P): C 177.740 177.740 179.080 -1.340 RESID 13 (P): CA 66.980 66.980 66.262 0.718 RESID 13 (P): CB 30.420 30.420 30.925 -0.505 RESID 14 (G): N 103.910 103.910 105.567 -1.657 RESID 14 (G): C 176.450 176.450 176.541 -0.091 RESID 14 (G): CA 47.200 47.200 46.802 0.398 RESID 14 (G): H 7.620 7.620 8.415 -0.795 RESID 15 (I): N 122.900 122.900 123.233 -0.333 RESID 15 (I): HA 3.470 3.470 3.550 -0.080 RESID 15 (I): C 178.810 178.810 177.991 0.819 RESID 15 (I): CA 64.740 64.740 65.295 -0.555 RESID 15 (I): CB 38.780 38.780 37.782 0.998 RESID 15 (I): H 7.660 7.660 7.475 0.185 RESID 16 (I): N 120.300 120.300 119.692 0.608 RESID 16 (I): HA 3.330 3.330 3.691 -0.361 RESID 16 (I): C 176.680 176.680 178.027 -1.347 RESID 16 (I): CA 65.450 65.450 65.282 0.168 RESID 16 (I): CB 37.870 37.870 37.860 0.010 RESID 16 (I): H 8.130 8.130 8.358 -0.228 RESID 17 (L): N 120.680 120.680 121.500 -0.820 RESID 17 (L): HA 3.860 3.860 3.943 -0.083 RESID 17 (L): C 177.830 177.830 178.544 -0.714 RESID 17 (L): CA 58.560 58.560 58.758 -0.198 RESID 17 (L): CB 41.640 41.640 41.652 -0.012 RESID 17 (L): H 8.560 8.560 8.353 0.207 RESID 18 (R): N 116.160 116.160 117.383 -1.223 RESID 18 (R): HA 4.080 4.080 4.008 0.072 RESID 18 (R): C 178.250 178.250 178.904 -0.654 RESID 18 (R): CA 59.320 59.320 59.357 -0.037 RESID 18 (R): CB 29.590 29.590 30.015 -0.425 RESID 18 (R): H 7.580 7.580 7.820 -0.240 RESID 19 (Y): N 119.280 119.280 122.481 -3.201 RESID 19 (Y): HA 4.350 4.350 4.204 0.146 RESID 19 (Y): C 177.480 177.480 177.644 -0.164 RESID 19 (Y): CA 61.560 61.560 61.474 0.086 RESID 19 (Y): CB 38.400 38.400 38.187 0.213 RESID 19 (Y): H 7.820 7.820 8.139 -0.319 RESID 20 (L): N 117.650 117.650 118.565 -0.915 RESID 20 (L): HA 3.920 3.920 3.828 0.092 RESID 20 (L): C 181.270 181.270 179.573 1.697 RESID 20 (L): CA 58.350 58.350 57.518 0.832 RESID 20 (L): CB 41.630 41.630 41.703 -0.073 RESID 20 (L): H 8.610 8.610 8.576 0.034 RESID 21 (Q): N 119.530 119.530 118.615 0.915 RESID 21 (Q): HA 3.920 3.920 4.072 -0.152 RESID 21 (Q): C 177.950 177.950 178.238 -0.288 RESID 21 (Q): CA 58.840 58.840 58.722 0.118 RESID 21 (Q): CB 28.400 28.400 28.800 -0.400 RESID 21 (Q): H 8.630 8.630 8.063 0.567 RESID 22 (E): N 118.500 118.500 118.968 -0.468 RESID 22 (E): HA 4.010 4.010 4.095 -0.085 RESID 22 (E): C 178.790 178.790 178.293 0.497 RESID 22 (E): CA 58.630 58.630 58.624 0.006 RESID 22 (E): CB 29.870 29.870 29.886 -0.015 RESID 22 (E): H 8.260 8.260 8.118 0.142 RESID 23 (Q): N 115.130 115.130 116.816 -1.686 RESID 23 (Q): HA 3.970 3.970 4.263 -0.293 RESID 23 (Q): C 177.150 177.150 176.682 0.468 RESID 23 (Q): CA 56.500 56.500 56.105 0.395 RESID 23 (Q): CB 30.350 30.350 29.175 1.175 RESID 23 (Q): H 8.110 8.110 7.744 0.366 RESID 24 (N): N 113.770 113.770 115.879 -2.109 RESID 24 (N): HA 4.550 4.550 4.371 0.179 RESID 24 (N): C 173.280 173.280 173.870 -0.590 RESID 24 (N): CA 53.860 53.860 54.148 -0.288 RESID 24 (N): CB 37.840 37.840 37.584 0.256 RESID 24 (N): H 8.000 8.000 8.232 -0.232 RESID 25 (R): N 113.220 113.220 116.854 -3.634 RESID 25 (R): HA 4.730 4.730 4.674 0.056 RESID 25 (R): C 172.740 172.740 173.450 -0.710 RESID 25 (R): CA 53.390 53.390 52.556 0.834 RESID 25 (R): CB 31.500 31.500 32.098 -0.598 RESID 25 (R): H 7.100 7.100 7.715 -0.615 RESID 26 (P): HA 5.300 5.300 4.865 0.435 RESID 26 (P): CA 61.330 61.330 62.302 -0.972 RESID 26 (P): CB 32.690 32.690 32.124 0.566 RESID 27 (Y): N 118.560 118.560 122.558 -3.998 RESID 27 (Y): HA 5.160 5.160 4.791 0.369 RESID 27 (Y): C 175.960 175.960 175.917 0.043 RESID 27 (Y): CA 57.620 57.620 56.833 0.787 RESID 27 (Y): CB 45.830 45.830 42.669 3.161 RESID 27 (Y): H 9.040 9.040 9.018 0.022 RESID 28 (S): N 117.540 117.540 118.877 -1.337 RESID 28 (S): HA 5.290 5.290 5.022 0.268 RESID 28 (S): C 175.120 175.120 176.107 -0.987 RESID 28 (S): CA 56.790 56.790 57.584 -0.794 RESID 28 (S): CB 65.290 65.290 65.140 0.150 RESID 28 (S): H 9.590 9.590 9.300 0.290 RESID 29 (A): N 122.480 122.480 123.482 -1.002 RESID 29 (A): HA 3.890 3.890 4.063 -0.173 RESID 29 (A): C 179.570 179.570 179.999 -0.429 RESID 29 (A): CA 55.690 55.690 55.783 -0.093 RESID 29 (A): CB 18.940 18.940 18.646 0.294 RESID 29 (A): H 9.830 9.830 8.810 1.020 RESID 30 (Q): N 116.680 116.680 117.578 -0.898 RESID 30 (Q): HA 4.000 4.000 4.158 -0.158 RESID 30 (Q): C 178.110 178.110 178.486 -0.376 RESID 30 (Q): CA 59.020 59.020 58.938 0.082 RESID 30 (Q): CB 27.910 27.910 28.610 -0.700 RESID 30 (Q): H 8.580 8.580 8.395 0.185 RESID 31 (D): N 120.540 120.540 121.675 -1.135 RESID 31 (D): HA 4.570 4.570 4.509 0.061 RESID 31 (D): C 178.000 178.000 178.953 -0.953 RESID 31 (D): CA 57.070 57.070 57.560 -0.490 RESID 31 (D): CB 41.010 41.010 40.759 0.251 RESID 31 (D): H 7.950 7.950 8.258 -0.308 RESID 32 (V): N 120.050 120.050 119.673 0.377 RESID 32 (V): HA 3.110 3.110 3.413 -0.303 RESID 32 (V): C 176.700 176.700 177.665 -0.965 RESID 32 (V): CA 67.680 67.680 66.135 1.546 RESID 32 (V): CB 31.010 31.010 31.840 -0.830 RESID 32 (V): H 8.220 8.220 8.288 -0.068 RESID 33 (F): N 116.980 116.980 121.184 -4.204 RESID 33 (F): HA 4.130 4.130 4.091 0.039 RESID 33 (F): C 177.340 177.340 177.237 0.103 RESID 33 (F): CA 60.180 60.180 61.251 -1.071 RESID 33 (F): CB 38.420 38.420 38.706 -0.286 RESID 33 (F): H 8.290 8.290 7.827 0.463 RESID 34 (G): N 105.970 105.970 105.732 0.238 RESID 34 (G): C 176.440 176.440 176.058 0.382 RESID 34 (G): CA 46.760 46.760 47.176 -0.416 RESID 34 (G): H 8.560 8.560 8.614 -0.054 RESID 35 (N): N 119.330 119.330 119.970 -0.640 RESID 35 (N): HA 4.500 4.500 4.520 -0.020 RESID 35 (N): C 177.080 177.080 177.340 -0.260 RESID 35 (N): CA 54.580 54.580 55.054 -0.474 RESID 35 (N): CB 37.710 37.710 38.538 -0.828 RESID 35 (N): H 8.270 8.270 7.870 0.400 RESID 36 (L): N 117.960 117.960 119.412 -1.452 RESID 36 (L): HA 4.480 4.480 4.360 0.120 RESID 36 (L): C 177.990 177.990 178.157 -0.167 RESID 36 (L): CA 55.090 55.090 55.492 -0.402 RESID 36 (L): CB 42.270 42.270 41.250 1.020 RESID 36 (L): H 7.450 7.450 7.810 -0.360 RESID 37 (Q): N 121.190 121.190 121.300 -0.110 RESID 37 (Q): HA 3.850 3.850 3.805 0.045 RESID 37 (Q): C 178.240 178.240 177.874 0.366 RESID 37 (Q): CA 60.280 60.280 59.353 0.927 RESID 37 (Q): CB 27.980 27.980 28.176 -0.196 RESID 37 (Q): H 7.310 7.310 8.106 -0.796 RESID 38 (K): N 119.590 119.590 117.656 1.934 RESID 38 (K): HA 3.860 3.860 4.151 -0.291 RESID 38 (K): C 178.090 178.090 178.391 -0.301 RESID 38 (K): CA 59.400 59.400 58.284 1.116 RESID 38 (K): CB 31.700 31.700 32.507 -0.807 RESID 38 (K): H 8.500 8.500 7.749 0.751 RESID 39 (E): N 116.720 116.720 117.505 -0.785 RESID 39 (E): HA 3.920 3.920 4.087 -0.167 RESID 39 (E): C 176.580 176.580 177.697 -1.117 RESID 39 (E): CA 58.250 58.250 58.269 -0.019 RESID 39 (E): CB 30.480 30.480 30.222 0.258 RESID 39 (E): H 8.290 8.290 8.057 0.233 RESID 40 (H): N 112.640 112.640 114.771 -2.131 RESID 40 (H): HA 4.710 4.710 4.721 -0.011 RESID 40 (H): C 176.970 176.970 175.717 1.253 RESID 40 (H): CA 56.630 56.630 56.299 0.331 RESID 40 (H): CB 32.970 32.970 31.951 1.019 RESID 40 (H): H 7.640 7.640 7.677 -0.037 RESID 41 (G): N 108.210 108.210 108.400 -0.190 RESID 41 (G): C 174.560 174.560 174.220 0.340 RESID 41 (G): CA 47.180 47.180 45.313 1.867 RESID 41 (G): H 8.100 8.100 8.176 -0.076 RESID 42 (L): N 117.300 117.300 121.549 -4.249 RESID 42 (L): HA 4.310 4.310 4.399 -0.089 RESID 42 (L): C 177.790 177.790 177.556 0.234 RESID 42 (L): CA 54.410 54.410 54.879 -0.469 RESID 42 (L): CB 42.820 42.820 42.419 0.401 RESID 42 (L): H 6.850 6.850 7.290 -0.440 RESID 43 (G): N 109.450 109.450 109.226 0.224 RESID 43 (G): C 173.630 173.630 174.765 -1.135 RESID 43 (G): CA 44.340 44.340 44.524 -0.184 RESID 43 (G): H 8.690 8.690 8.272 0.418 RESID 44 (K): N 123.130 123.130 121.126 2.004 RESID 44 (K): HA 3.180 3.180 3.519 -0.339 RESID 44 (K): C 177.960 177.960 178.638 -0.678 RESID 44 (K): CA 60.450 60.450 59.282 1.168 RESID 44 (K): CB 30.950 30.950 32.083 -1.133 RESID 44 (K): H 8.320 8.320 8.725 -0.405 RESID 45 (A): N 119.150 119.150 121.449 -2.299 RESID 45 (A): HA 3.970 3.970 4.128 -0.158 RESID 45 (A): C 180.320 180.320 179.461 0.859 RESID 45 (A): CA 54.980 54.980 54.670 0.310 RESID 45 (A): CB 17.380 17.380 17.880 -0.500 RESID 45 (A): H 8.360 8.360 8.387 -0.027 RESID 46 (A): N 120.560 120.560 122.058 -1.498 RESID 46 (A): HA 4.030 4.030 4.108 -0.078 RESID 46 (A): C 180.760 180.760 180.157 0.603 RESID 46 (A): CA 54.530 54.530 54.759 -0.229 RESID 46 (A): CB 18.070 18.070 18.211 -0.141 RESID 46 (A): H 7.530 7.530 8.212 -0.682 RESID 47 (V): N 120.280 120.280 118.951 1.329 RESID 47 (V): HA 3.380 3.380 3.531 -0.151 RESID 47 (V): C 176.860 176.860 177.969 -1.109 RESID 47 (V): CA 66.720 66.720 66.635 0.085 RESID 47 (V): CB 31.420 31.420 31.926 -0.506 RESID 47 (V): H 7.910 7.910 8.031 -0.121 RESID 48 (V): N 119.370 119.370 119.783 -0.413 RESID 48 (V): HA 3.350 3.350 3.467 -0.117 RESID 48 (V): C 178.200 178.200 177.767 0.433 RESID 48 (V): CA 66.860 66.860 67.092 -0.232 RESID 48 (V): CB 31.980 31.980 31.373 0.607 RESID 48 (V): H 8.240 8.240 8.012 0.228 RESID 49 (K): N 117.640 117.640 119.095 -1.455 RESID 49 (K): HA 4.080 4.080 4.005 0.075 RESID 49 (K): C 178.920 178.920 178.951 -0.031 RESID 49 (K): CA 58.990 58.990 59.527 -0.537 RESID 49 (K): CB 32.520 32.520 32.179 0.341 RESID 49 (K): H 7.830 7.830 8.285 -0.455 RESID 50 (A): N 120.810 120.810 122.924 -2.114 RESID 50 (A): HA 4.060 4.060 4.099 -0.039 RESID 50 (A): C 179.390 179.390 179.624 -0.234 RESID 50 (A): CA 54.800 54.800 54.915 -0.115 RESID 50 (A): CB 19.000 19.000 18.069 0.931 RESID 50 (A): H 7.920 7.920 7.799 0.121 RESID 51 (L): N 118.510 118.510 119.224 -0.714 RESID 51 (L): HA 3.560 3.560 3.642 -0.082 RESID 51 (L): C 177.800 177.800 178.741 -0.941 RESID 51 (L): CA 58.210 58.210 58.061 0.149 RESID 51 (L): CB 40.290 40.290 41.090 -0.799 RESID 51 (L): H 8.210 8.210 8.227 -0.017 RESID 52 (D): N 116.940 116.940 118.506 -1.566 RESID 52 (D): HA 4.520 4.520 4.553 -0.034 RESID 52 (D): C 178.800 178.800 179.033 -0.233 RESID 52 (D): CA 57.400 57.400 56.938 0.462 RESID 52 (D): CB 40.910 40.910 40.253 0.657 RESID 52 (D): H 7.710 7.710 7.992 -0.282 RESID 53 (Q): N 120.360 120.360 120.634 -0.274 RESID 53 (Q): HA 3.980 3.980 4.139 -0.159 RESID 53 (Q): C 178.310 178.310 178.401 -0.091 RESID 53 (Q): CA 59.370 59.370 58.460 0.910 RESID 53 (Q): CB 28.340 28.340 28.344 -0.004 RESID 53 (Q): H 8.200 8.200 7.958 0.242 RESID 54 (L): N 118.990 118.990 119.657 -0.667 RESID 54 (L): HA 3.980 3.980 4.085 -0.105 RESID 54 (L): C 179.660 179.660 178.942 0.718 RESID 54 (L): CA 57.750 57.750 57.643 0.107 RESID 54 (L): CB 43.440 43.440 41.684 1.756 RESID 54 (L): H 8.500 8.500 8.436 0.064 RESID 55 (A): N 122.270 122.270 121.382 0.888 RESID 55 (A): HA 4.370 4.370 4.441 -0.071 RESID 55 (A): C 181.940 181.940 179.679 2.261 RESID 55 (A): CA 54.710 54.710 54.488 0.222 RESID 55 (A): CB 17.590 17.590 18.585 -0.995 RESID 55 (A): H 8.350 8.350 8.030 0.320 RESID 56 (Q): N 122.320 122.320 118.408 3.912 RESID 56 (Q): HA 4.070 4.070 4.108 -0.038 RESID 56 (Q): C 178.840 178.840 178.162 0.678 RESID 56 (Q): CA 59.180 59.180 58.000 1.180 RESID 56 (Q): CB 28.050 28.050 28.717 -0.667 RESID 56 (Q): H 8.610 8.610 7.990 0.620 RESID 57 (E): N 115.890 115.890 117.491 -1.601 RESID 57 (E): HA 4.220 4.220 4.328 -0.108 RESID 57 (E): C 177.000 177.000 176.329 0.671 RESID 57 (E): CA 56.680 56.680 56.072 0.608 RESID 57 (E): CB 30.790 30.790 30.036 0.754 RESID 57 (E): H 8.060 8.060 7.810 0.250 RESID 58 (G): N 107.440 107.440 107.079 0.361 RESID 58 (G): C 174.340 174.340 174.970 -0.630 RESID 58 (G): CA 45.580 45.580 45.816 -0.236 RESID 58 (G): H 7.920 7.920 7.685 0.235 RESID 59 (K): N 118.190 118.190 118.834 -0.644 RESID 59 (K): HA 4.160 4.160 4.460 -0.300 RESID 59 (K): C 176.150 176.150 175.784 0.366 RESID 59 (K): CA 57.790 57.790 57.297 0.493 RESID 59 (K): CB 34.180 34.180 34.006 0.174 RESID 59 (K): H 8.170 8.170 8.291 -0.121 RESID 60 (I): N 107.860 107.860 113.984 -6.124 RESID 60 (I): HA 4.570 4.570 4.823 -0.253 RESID 60 (I): C 172.900 172.900 174.159 -1.259 RESID 60 (I): CA 58.540 58.540 59.023 -0.483 RESID 60 (I): CB 40.910 40.910 41.763 -0.853 RESID 60 (I): H 7.140 7.140 7.391 -0.251 RESID 61 (K): N 119.750 119.750 120.913 -1.163 RESID 61 (K): HA 4.410 4.410 4.489 -0.079 RESID 61 (K): C 173.930 173.930 174.540 -0.610 RESID 61 (K): CA 54.260 54.260 54.760 -0.500 RESID 61 (K): CB 34.670 34.670 35.286 -0.616 RESID 61 (K): H 8.670 8.670 8.639 0.031 RESID 62 (E): N 117.580 117.580 119.117 -1.537 RESID 62 (E): HA 5.140 5.140 5.145 -0.005 RESID 62 (E): C 175.630 175.630 175.347 0.283 RESID 62 (E): CA 53.580 53.580 54.143 -0.563 RESID 62 (E): CB 33.910 33.910 33.017 0.893 RESID 62 (E): H 8.130 8.130 8.224 -0.094 RESID 63 (K): N 122.890 122.890 123.662 -0.772 RESID 63 (K): HA 4.550 4.550 4.671 -0.121 RESID 63 (K): C 174.510 174.510 175.534 -1.024 RESID 63 (K): CA 55.010 55.010 55.533 -0.523 RESID 63 (K): CB 36.280 36.280 36.003 0.277 RESID 63 (K): H 8.880 8.880 8.885 -0.005 RESID 64 (T): N 117.560 117.560 123.832 -6.272 RESID 64 (T): HA 4.760 4.760 4.360 0.400 RESID 64 (T): C 173.870 173.870 173.756 0.114 RESID 64 (T): CA 62.120 62.120 63.891 -1.771 RESID 64 (T): CB 69.740 69.740 68.984 0.756 RESID 64 (T): H 8.410 8.410 8.640 -0.230 RESID 65 (Y): N 127.630 127.630 129.573 -1.943 RESID 65 (Y): HA 4.710 4.710 4.510 0.200 RESID 65 (Y): C 175.780 175.780 175.264 0.516 RESID 65 (Y): CA 56.530 56.530 57.207 -0.677 RESID 65 (Y): CB 39.220 39.220 39.660 -0.440 RESID 65 (Y): H 8.770 8.770 8.884 -0.114 RESID 67 (K): N 120.220 120.220 123.627 -3.407 RESID 67 (K): HA 4.200 4.200 4.440 -0.240 RESID 67 (K): C 175.890 175.890 176.409 -0.519 RESID 67 (K): CA 56.300 56.300 56.207 0.093 RESID 67 (K): CB 32.180 32.180 33.336 -1.156 RESID 67 (K): H 8.110 8.110 8.477 -0.367 RESID 68 (Q): N 119.090 119.090 119.047 0.043 RESID 68 (Q): HA 4.680 4.680 4.764 -0.084 RESID 68 (Q): C 174.080 174.080 174.436 -0.356 RESID 68 (Q): CA 54.800 54.800 54.170 0.630 RESID 68 (Q): CB 31.590 31.590 31.748 -0.158 RESID 68 (Q): H 7.920 7.920 7.545 0.375 RESID 69 (K): N 123.400 123.400 120.150 3.250 RESID 69 (K): HA 4.740 4.740 4.739 0.001 RESID 69 (K): C 175.820 175.820 175.662 0.158 RESID 69 (K): CA 56.090 56.090 55.535 0.555 RESID 69 (K): CB 33.910 33.910 34.508 -0.598 RESID 69 (K): H 8.370 8.370 8.513 -0.143 RESID 70 (I): N 120.640 120.640 121.071 -0.431 RESID 70 (I): HA 4.560 4.560 4.582 -0.022 RESID 70 (I): C 173.330 173.330 174.754 -1.424 RESID 70 (I): CA 59.050 59.050 60.464 -1.414 RESID 70 (I): CB 40.680 40.680 39.963 0.717 RESID 70 (I): H 8.780 8.780 8.631 0.149 RESID 71 (Y): N 120.200 120.200 125.249 -5.049 RESID 71 (Y): HA 5.590 5.590 5.703 -0.113 RESID 71 (Y): C 175.840 175.840 175.330 0.510 RESID 71 (Y): CA 56.810 56.810 55.933 0.877 RESID 71 (Y): CB 42.520 42.520 41.790 0.730 RESID 71 (Y): H 8.810 8.810 9.298 -0.488 RESID 72 (F): N 113.950 113.950 116.585 -2.635 RESID 72 (F): HA 5.000 5.000 5.177 -0.177 RESID 72 (F): C 172.950 172.950 173.529 -0.579 RESID 72 (F): CA 55.710 55.710 55.843 -0.133 RESID 72 (F): CB 40.050 40.050 42.064 -2.014 RESID 72 (F): H 8.470 8.470 8.778 -0.308 RESID 73 (A): N 123.890 123.890 123.964 -0.074 RESID 73 (A): HA 4.540 4.540 4.208 0.332 RESID 73 (A): C 176.090 176.090 176.597 -0.507 RESID 73 (A): CA 51.470 51.470 52.240 -0.770 RESID 73 (A): CB 19.980 19.980 19.399 0.581 RESID 73 (A): H 8.850 8.850 8.852 -0.002 N HA C CA CB H RESID 14 (G): -1.657 ----- -0.091 0.398 ----- -0.795 RESID 15 (I): -0.333 -0.080 0.819 -0.555 0.998 0.185 RESID 16 (I): 0.608 -0.361 -1.347 0.168 0.010 -0.228 RESID 17 (L): -0.820 -0.083 -0.714 -0.198 -0.012 0.207 RESID 18 (R): -1.223 0.072 -0.654 -0.037 -0.425 -0.240 RESID 19 (Y): -3.201 0.146 -0.164 0.086 0.213 -0.319 RESID 20 (L): -0.915 0.092 1.697 0.832 -0.073 0.034 RESID 21 (Q): 0.915 -0.152 -0.288 0.118 -0.400 0.567 RESID 22 (E): -0.468 -0.085 0.497 0.006 -0.015 0.142 RESID 23 (Q): -1.686 -0.293 0.468 0.395 1.175 0.366 RESID 24 (N): -2.109 0.179 -0.590 -0.288 0.256 -0.232 RESID 25 (R): -3.634 0.056 -0.710 0.834 -0.598 -0.615 RESID 26 (P): ----- 0.435 ----- -0.972 0.566 ----- RESID 27 (Y): -3.998 0.369 0.043 0.787 3.161 0.022 RESID 28 (S): -1.337 0.268 -0.987 -0.794 0.150 0.290 RESID 29 (A): -1.002 -0.173 -0.429 -0.093 0.294 1.020 RESID 30 (Q): -0.898 -0.158 -0.376 0.082 -0.700 0.185 RESID 31 (D): -1.135 0.061 -0.953 -0.490 0.251 -0.308 RESID 32 (V): 0.377 -0.303 -0.965 1.546 -0.830 -0.068 RESID 33 (F): -4.204 0.039 0.103 -1.071 -0.286 0.463 RESID 34 (G): 0.238 ----- 0.382 -0.416 ----- -0.054 RESID 35 (N): -0.640 -0.020 -0.260 -0.474 -0.828 0.400 RESID 36 (L): -1.452 0.120 -0.167 -0.402 1.020 -0.360 RESID 37 (Q): -0.110 0.045 0.366 0.927 -0.196 -0.796 RESID 38 (K): 1.934 -0.291 -0.301 1.116 -0.807 0.751 RESID 39 (E): -0.785 -0.167 -1.117 -0.019 0.258 0.233 RESID 40 (H): -2.131 -0.011 1.253 0.331 1.019 -0.037 RESID 41 (G): -0.190 ----- 0.340 1.867 ----- -0.076 RESID 42 (L): -4.249 -0.089 0.234 -0.469 0.401 -0.440 RESID 43 (G): 0.224 ----- -1.135 -0.184 ----- 0.418 RESID 44 (K): 2.004 -0.339 -0.678 1.168 -1.133 -0.405 RESID 45 (A): -2.299 -0.158 0.859 0.310 -0.500 -0.027 RESID 46 (A): -1.498 -0.078 0.603 -0.229 -0.141 -0.682 RESID 47 (V): 1.329 -0.151 -1.109 0.085 -0.506 -0.121 RESID 48 (V): -0.413 -0.117 0.433 -0.232 0.607 0.228 RESID 49 (K): -1.455 0.075 -0.031 -0.537 0.341 -0.455 RESID 50 (A): -2.114 -0.039 -0.234 -0.115 0.931 0.121 RESID 51 (L): -0.714 -0.082 -0.941 0.149 -0.799 -0.017 RESID 52 (D): -1.566 -0.034 -0.233 0.462 0.657 -0.282 RESID 53 (Q): -0.274 -0.159 -0.091 0.910 -0.004 0.242 RESID 54 (L): -0.667 -0.105 0.718 0.107 1.756 0.064 RESID 55 (A): 0.888 -0.071 2.261 0.222 -0.995 0.320 RESID 56 (Q): 3.912 -0.038 0.678 1.180 -0.667 0.620 RESID 57 (E): -1.601 -0.108 0.671 0.608 0.754 0.250 RESID 58 (G): 0.361 ----- -0.630 -0.236 ----- 0.235 RESID 59 (K): -0.644 -0.300 0.366 0.493 0.174 -0.121 RESID 60 (I): -6.124 -0.253 -1.259 -0.483 -0.853 -0.251 RESID 61 (K): -1.163 -0.079 -0.610 -0.500 -0.616 0.031 RESID 62 (E): -1.537 -0.005 0.283 -0.563 0.893 -0.094 RESID 63 (K): -0.772 -0.121 -1.024 -0.523 0.277 -0.005 RESID 64 (T): -6.272 0.400 0.114 -1.771 0.756 -0.230 RESID 65 (Y): -1.943 0.200 0.516 -0.677 -0.440 -0.114 RESID 67 (K): -3.407 -0.240 -0.519 0.093 -1.156 -0.367 RESID 68 (Q): 0.043 -0.084 -0.356 0.630 -0.158 0.375 RESID 69 (K): 3.250 0.001 0.158 0.555 -0.598 -0.143 RESID 70 (I): -0.431 -0.022 -1.424 -1.414 0.717 0.149 RESID 71 (Y): -5.049 -0.113 0.510 0.877 0.730 -0.488 RESID 72 (F): -2.635 -0.177 -0.579 -0.133 -2.014 -0.308 RESID 73 (A): -0.074 0.332 -0.507 -0.770 0.581 -0.002 DATA CS_STAT_INFO N RMS: 2.232 ppm Count: 58 Average Difference: 1.116 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 65 Average Difference: 0.013 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.772 ppm Count: 59 Average Difference: 0.143 +/- 0.765 ppm DATA CS_STAT_INFO CA RMS: 0.695 ppm Count: 60 Average Difference: -0.057 +/- 0.699 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 55 Average Difference: -0.049 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 58 Average Difference: 0.013 +/- 0.367 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.174 -0.214 RESID 13 (P): C 177.740 177.740 179.038 -1.298 RESID 13 (P): CA 66.980 66.980 66.149 0.831 RESID 13 (P): CB 30.420 30.420 30.989 -0.569 RESID 14 (G): N 103.910 103.910 105.721 -1.811 RESID 14 (G): C 176.450 176.450 176.544 -0.094 RESID 14 (G): CA 47.200 47.200 46.744 0.456 RESID 14 (G): H 7.620 7.620 8.453 -0.833 RESID 15 (I): N 122.900 122.900 123.418 -0.518 RESID 15 (I): HA 3.470 3.470 3.552 -0.082 RESID 15 (I): C 178.810 178.810 177.965 0.845 RESID 15 (I): CA 64.740 64.740 65.329 -0.589 RESID 15 (I): CB 38.780 38.780 37.791 0.989 RESID 15 (I): H 7.660 7.660 7.720 -0.060 RESID 16 (I): N 120.300 120.300 119.994 0.306 RESID 16 (I): HA 3.330 3.330 3.647 -0.317 RESID 16 (I): C 176.680 176.680 178.051 -1.371 RESID 16 (I): CA 65.450 65.450 65.552 -0.102 RESID 16 (I): CB 37.870 37.870 37.794 0.076 RESID 16 (I): H 8.130 8.130 8.462 -0.332 RESID 17 (L): N 120.680 120.680 120.871 -0.191 RESID 17 (L): HA 3.860 3.860 3.994 -0.134 RESID 17 (L): C 177.830 177.830 178.340 -0.510 RESID 17 (L): CA 58.560 58.560 58.517 0.043 RESID 17 (L): CB 41.640 41.640 41.550 0.090 RESID 17 (L): H 8.560 8.560 8.153 0.407 RESID 18 (R): N 116.160 116.160 118.528 -2.368 RESID 18 (R): HA 4.080 4.080 3.926 0.154 RESID 18 (R): C 178.250 178.250 178.478 -0.228 RESID 18 (R): CA 59.320 59.320 59.491 -0.171 RESID 18 (R): CB 29.590 29.590 29.925 -0.335 RESID 18 (R): H 7.580 7.580 8.041 -0.461 RESID 19 (Y): N 119.280 119.280 120.944 -1.664 RESID 19 (Y): HA 4.350 4.350 4.215 0.135 RESID 19 (Y): C 177.480 177.480 177.934 -0.454 RESID 19 (Y): CA 61.560 61.560 61.367 0.193 RESID 19 (Y): CB 38.400 38.400 38.254 0.146 RESID 19 (Y): H 7.820 7.820 8.188 -0.368 RESID 20 (L): N 117.650 117.650 118.806 -1.156 RESID 20 (L): HA 3.920 3.920 3.869 0.051 RESID 20 (L): C 181.270 181.270 179.646 1.624 RESID 20 (L): CA 58.350 58.350 57.578 0.772 RESID 20 (L): CB 41.630 41.630 41.746 -0.116 RESID 20 (L): H 8.610 8.610 8.603 0.007 RESID 21 (Q): N 119.530 119.530 118.616 0.914 RESID 21 (Q): HA 3.920 3.920 4.101 -0.181 RESID 21 (Q): C 177.950 177.950 178.241 -0.291 RESID 21 (Q): CA 58.840 58.840 58.625 0.215 RESID 21 (Q): CB 28.400 28.400 28.925 -0.525 RESID 21 (Q): H 8.630 8.630 8.270 0.360 RESID 22 (E): N 118.500 118.500 118.916 -0.416 RESID 22 (E): HA 4.010 4.010 4.100 -0.090 RESID 22 (E): C 178.790 178.790 178.211 0.579 RESID 22 (E): CA 58.630 58.630 58.656 -0.026 RESID 22 (E): CB 29.870 29.870 29.892 -0.022 RESID 22 (E): H 8.260 8.260 8.167 0.093 RESID 23 (Q): N 115.130 115.130 116.391 -1.261 RESID 23 (Q): HA 3.970 3.970 4.267 -0.297 RESID 23 (Q): C 177.150 177.150 176.456 0.694 RESID 23 (Q): CA 56.500 56.500 56.163 0.338 RESID 23 (Q): CB 30.350 30.350 29.368 0.982 RESID 23 (Q): H 8.110 8.110 7.786 0.324 RESID 24 (N): N 113.770 113.770 113.620 0.150 RESID 24 (N): HA 4.550 4.550 4.358 0.192 RESID 24 (N): C 173.280 173.280 174.122 -0.842 RESID 24 (N): CA 53.860 53.860 54.429 -0.569 RESID 24 (N): CB 37.840 37.840 37.248 0.592 RESID 24 (N): H 8.000 8.000 8.263 -0.263 RESID 25 (R): N 113.220 113.220 117.839 -4.619 RESID 25 (R): HA 4.730 4.730 4.723 0.007 RESID 25 (R): C 172.740 172.740 173.549 -0.809 RESID 25 (R): CA 53.390 53.390 52.533 0.857 RESID 25 (R): CB 31.500 31.500 31.932 -0.432 RESID 25 (R): H 7.100 7.100 7.622 -0.522 RESID 26 (P): HA 5.300 5.300 4.833 0.467 RESID 26 (P): CA 61.330 61.330 62.342 -1.012 RESID 26 (P): CB 32.690 32.690 32.239 0.451 RESID 27 (Y): N 118.560 118.560 122.063 -3.503 RESID 27 (Y): HA 5.160 5.160 4.784 0.376 RESID 27 (Y): C 175.960 175.960 175.928 0.032 RESID 27 (Y): CA 57.620 57.620 56.874 0.746 RESID 27 (Y): CB 45.830 45.830 42.661 3.169 RESID 27 (Y): H 9.040 9.040 9.013 0.027 RESID 28 (S): N 117.540 117.540 119.041 -1.501 RESID 28 (S): HA 5.290 5.290 4.891 0.399 RESID 28 (S): C 175.120 175.120 176.120 -1.000 RESID 28 (S): CA 56.790 56.790 57.915 -1.125 RESID 28 (S): CB 65.290 65.290 64.859 0.431 RESID 28 (S): H 9.590 9.590 8.739 0.851 RESID 29 (A): N 122.480 122.480 123.832 -1.352 RESID 29 (A): HA 3.890 3.890 4.027 -0.137 RESID 29 (A): C 179.570 179.570 180.007 -0.437 RESID 29 (A): CA 55.690 55.690 55.693 -0.003 RESID 29 (A): CB 18.940 18.940 18.682 0.258 RESID 29 (A): H 9.830 9.830 8.839 0.991 RESID 30 (Q): N 116.680 116.680 117.456 -0.776 RESID 30 (Q): HA 4.000 4.000 4.208 -0.208 RESID 30 (Q): C 178.110 178.110 178.454 -0.344 RESID 30 (Q): CA 59.020 59.020 58.917 0.103 RESID 30 (Q): CB 27.910 27.910 28.702 -0.792 RESID 30 (Q): H 8.580 8.580 8.442 0.138 RESID 31 (D): N 120.540 120.540 121.575 -1.035 RESID 31 (D): HA 4.570 4.570 4.518 0.052 RESID 31 (D): C 178.000 178.000 179.005 -1.005 RESID 31 (D): CA 57.070 57.070 57.397 -0.327 RESID 31 (D): CB 41.010 41.010 40.775 0.235 RESID 31 (D): H 7.950 7.950 8.229 -0.279 RESID 32 (V): N 120.050 120.050 119.984 0.066 RESID 32 (V): HA 3.110 3.110 3.490 -0.380 RESID 32 (V): C 176.700 176.700 177.625 -0.925 RESID 32 (V): CA 67.680 67.680 66.280 1.400 RESID 32 (V): CB 31.010 31.010 31.870 -0.861 RESID 32 (V): H 8.220 8.220 8.513 -0.293 RESID 33 (F): N 116.980 116.980 121.359 -4.379 RESID 33 (F): HA 4.130 4.130 4.132 -0.002 RESID 33 (F): C 177.340 177.340 177.129 0.211 RESID 33 (F): CA 60.180 60.180 60.839 -0.659 RESID 33 (F): CB 38.420 38.420 38.540 -0.120 RESID 33 (F): H 8.290 8.290 7.905 0.385 RESID 34 (G): N 105.970 105.970 105.939 0.031 RESID 34 (G): C 176.440 176.440 176.012 0.428 RESID 34 (G): CA 46.760 46.760 47.130 -0.370 RESID 34 (G): H 8.560 8.560 8.568 -0.008 RESID 35 (N): N 119.330 119.330 120.436 -1.106 RESID 35 (N): HA 4.500 4.500 4.460 0.040 RESID 35 (N): C 177.080 177.080 177.388 -0.308 RESID 35 (N): CA 54.580 54.580 55.308 -0.728 RESID 35 (N): CB 37.710 37.710 38.336 -0.626 RESID 35 (N): H 8.270 8.270 7.859 0.411 RESID 36 (L): N 117.960 117.960 119.591 -1.631 RESID 36 (L): HA 4.480 4.480 4.320 0.160 RESID 36 (L): C 177.990 177.990 178.867 -0.877 RESID 36 (L): CA 55.090 55.090 55.944 -0.854 RESID 36 (L): CB 42.270 42.270 41.245 1.025 RESID 36 (L): H 7.450 7.450 7.918 -0.468 RESID 37 (Q): N 121.190 121.190 121.069 0.121 RESID 37 (Q): HA 3.850 3.850 3.996 -0.146 RESID 37 (Q): C 178.240 178.240 178.011 0.229 RESID 37 (Q): CA 60.280 60.280 59.117 1.163 RESID 37 (Q): CB 27.980 27.980 28.309 -0.329 RESID 37 (Q): H 7.310 7.310 8.335 -1.025 RESID 38 (K): N 119.590 119.590 118.521 1.069 RESID 38 (K): HA 3.860 3.860 4.110 -0.250 RESID 38 (K): C 178.090 178.090 178.455 -0.365 RESID 38 (K): CA 59.400 59.400 58.651 0.749 RESID 38 (K): CB 31.700 31.700 32.578 -0.878 RESID 38 (K): H 8.500 8.500 7.464 1.036 RESID 39 (E): N 116.720 116.720 117.667 -0.947 RESID 39 (E): HA 3.920 3.920 4.102 -0.182 RESID 39 (E): C 176.580 176.580 177.915 -1.335 RESID 39 (E): CA 58.250 58.250 58.369 -0.119 RESID 39 (E): CB 30.480 30.480 30.245 0.234 RESID 39 (E): H 8.290 8.290 7.887 0.403 RESID 40 (H): N 112.640 112.640 114.598 -1.958 RESID 40 (H): HA 4.710 4.710 4.730 -0.020 RESID 40 (H): C 176.970 176.970 175.584 1.386 RESID 40 (H): CA 56.630 56.630 56.034 0.596 RESID 40 (H): CB 32.970 32.970 31.145 1.825 RESID 40 (H): H 7.640 7.640 7.587 0.053 RESID 41 (G): N 108.210 108.210 108.251 -0.041 RESID 41 (G): C 174.560 174.560 174.243 0.317 RESID 41 (G): CA 47.180 47.180 45.443 1.737 RESID 41 (G): H 8.100 8.100 8.074 0.026 RESID 42 (L): N 117.300 117.300 121.420 -4.120 RESID 42 (L): HA 4.310 4.310 4.409 -0.099 RESID 42 (L): C 177.790 177.790 177.545 0.245 RESID 42 (L): CA 54.410 54.410 54.928 -0.518 RESID 42 (L): CB 42.820 42.820 42.450 0.370 RESID 42 (L): H 6.850 6.850 7.735 -0.885 RESID 43 (G): N 109.450 109.450 109.312 0.138 RESID 43 (G): C 173.630 173.630 174.595 -0.965 RESID 43 (G): CA 44.340 44.340 44.541 -0.201 RESID 43 (G): H 8.690 8.690 8.333 0.357 RESID 44 (K): N 123.130 123.130 121.444 1.686 RESID 44 (K): HA 3.180 3.180 3.215 -0.035 RESID 44 (K): C 177.960 177.960 178.525 -0.565 RESID 44 (K): CA 60.450 60.450 59.004 1.446 RESID 44 (K): CB 30.950 30.950 31.812 -0.862 RESID 44 (K): H 8.320 8.320 8.640 -0.320 RESID 45 (A): N 119.150 119.150 121.472 -2.322 RESID 45 (A): HA 3.970 3.970 4.082 -0.112 RESID 45 (A): C 180.320 180.320 179.426 0.894 RESID 45 (A): CA 54.980 54.980 54.677 0.303 RESID 45 (A): CB 17.380 17.380 17.861 -0.481 RESID 45 (A): H 8.360 8.360 8.326 0.034 RESID 46 (A): N 120.560 120.560 121.888 -1.328 RESID 46 (A): HA 4.030 4.030 4.111 -0.081 RESID 46 (A): C 180.760 180.760 180.127 0.633 RESID 46 (A): CA 54.530 54.530 54.694 -0.164 RESID 46 (A): CB 18.070 18.070 18.206 -0.136 RESID 46 (A): H 7.530 7.530 8.162 -0.632 RESID 47 (V): N 120.280 120.280 119.081 1.199 RESID 47 (V): HA 3.380 3.380 3.514 -0.134 RESID 47 (V): C 176.860 176.860 177.964 -1.104 RESID 47 (V): CA 66.720 66.720 66.669 0.051 RESID 47 (V): CB 31.420 31.420 31.873 -0.453 RESID 47 (V): H 7.910 7.910 8.076 -0.166 RESID 48 (V): N 119.370 119.370 119.631 -0.261 RESID 48 (V): HA 3.350 3.350 3.439 -0.089 RESID 48 (V): C 178.200 178.200 177.772 0.428 RESID 48 (V): CA 66.860 66.860 66.970 -0.110 RESID 48 (V): CB 31.980 31.980 31.335 0.645 RESID 48 (V): H 8.240 8.240 8.055 0.185 RESID 49 (K): N 117.640 117.640 119.269 -1.629 RESID 49 (K): HA 4.080 4.080 4.027 0.053 RESID 49 (K): C 178.920 178.920 178.896 0.024 RESID 49 (K): CA 58.990 58.990 59.488 -0.498 RESID 49 (K): CB 32.520 32.520 32.202 0.318 RESID 49 (K): H 7.830 7.830 8.214 -0.384 RESID 50 (A): N 120.810 120.810 122.905 -2.095 RESID 50 (A): HA 4.060 4.060 4.130 -0.070 RESID 50 (A): C 179.390 179.390 179.620 -0.230 RESID 50 (A): CA 54.800 54.800 54.900 -0.100 RESID 50 (A): CB 19.000 19.000 18.081 0.919 RESID 50 (A): H 7.920 7.920 7.894 0.026 RESID 51 (L): N 118.510 118.510 119.246 -0.736 RESID 51 (L): HA 3.560 3.560 3.728 -0.168 RESID 51 (L): C 177.800 177.800 178.831 -1.031 RESID 51 (L): CA 58.210 58.210 58.048 0.162 RESID 51 (L): CB 40.290 40.290 41.188 -0.898 RESID 51 (L): H 8.210 8.210 8.169 0.041 RESID 52 (D): N 116.940 116.940 118.846 -1.906 RESID 52 (D): HA 4.520 4.520 4.425 0.095 RESID 52 (D): C 178.800 178.800 178.895 -0.095 RESID 52 (D): CA 57.400 57.400 57.366 0.034 RESID 52 (D): CB 40.910 40.910 40.075 0.835 RESID 52 (D): H 7.710 7.710 8.002 -0.292 RESID 53 (Q): N 120.360 120.360 120.793 -0.433 RESID 53 (Q): HA 3.980 3.980 4.096 -0.116 RESID 53 (Q): C 178.310 178.310 178.437 -0.127 RESID 53 (Q): CA 59.370 59.370 58.415 0.955 RESID 53 (Q): CB 28.340 28.340 28.356 -0.016 RESID 53 (Q): H 8.200 8.200 7.934 0.266 RESID 54 (L): N 118.990 118.990 119.246 -0.256 RESID 54 (L): HA 3.980 3.980 4.117 -0.137 RESID 54 (L): C 179.660 179.660 178.981 0.679 RESID 54 (L): CA 57.750 57.750 57.554 0.196 RESID 54 (L): CB 43.440 43.440 41.670 1.770 RESID 54 (L): H 8.500 8.500 8.449 0.051 RESID 55 (A): N 122.270 122.270 121.894 0.376 RESID 55 (A): HA 4.370 4.370 4.313 0.057 RESID 55 (A): C 181.940 181.940 179.967 1.973 RESID 55 (A): CA 54.710 54.710 54.560 0.150 RESID 55 (A): CB 17.590 17.590 18.643 -1.053 RESID 55 (A): H 8.350 8.350 7.988 0.362 RESID 56 (Q): N 122.320 122.320 117.726 4.594 RESID 56 (Q): HA 4.070 4.070 4.069 0.001 RESID 56 (Q): C 178.840 178.840 178.449 0.391 RESID 56 (Q): CA 59.180 59.180 58.160 1.020 RESID 56 (Q): CB 28.050 28.050 28.856 -0.806 RESID 56 (Q): H 8.610 8.610 8.130 0.480 RESID 57 (E): N 115.890 115.890 117.275 -1.385 RESID 57 (E): HA 4.220 4.220 4.193 0.027 RESID 57 (E): C 177.000 177.000 177.319 -0.319 RESID 57 (E): CA 56.680 56.680 56.900 -0.220 RESID 57 (E): CB 30.790 30.790 30.130 0.660 RESID 57 (E): H 8.060 8.060 7.845 0.215 RESID 58 (G): N 107.440 107.440 106.201 1.239 RESID 58 (G): C 174.340 174.340 175.206 -0.866 RESID 58 (G): CA 45.580 45.580 45.458 0.122 RESID 58 (G): H 7.920 7.920 7.945 -0.025 RESID 59 (K): N 118.190 118.190 118.360 -0.170 RESID 59 (K): HA 4.160 4.160 4.387 -0.227 RESID 59 (K): C 176.150 176.150 176.071 0.079 RESID 59 (K): CA 57.790 57.790 57.005 0.785 RESID 59 (K): CB 34.180 34.180 33.575 0.605 RESID 59 (K): H 8.170 8.170 8.542 -0.372 RESID 60 (I): N 107.860 107.860 113.256 -5.396 RESID 60 (I): HA 4.570 4.570 4.894 -0.324 RESID 60 (I): C 172.900 172.900 174.296 -1.396 RESID 60 (I): CA 58.540 58.540 59.223 -0.683 RESID 60 (I): CB 40.910 40.910 41.983 -1.073 RESID 60 (I): H 7.140 7.140 7.305 -0.165 RESID 61 (K): N 119.750 119.750 120.419 -0.669 RESID 61 (K): HA 4.410 4.410 4.601 -0.191 RESID 61 (K): C 173.930 173.930 174.191 -0.261 RESID 61 (K): CA 54.260 54.260 54.177 0.083 RESID 61 (K): CB 34.670 34.670 35.537 -0.867 RESID 61 (K): H 8.670 8.670 8.641 0.029 RESID 62 (E): N 117.580 117.580 119.327 -1.747 RESID 62 (E): HA 5.140 5.140 5.164 -0.024 RESID 62 (E): C 175.630 175.630 175.439 0.191 RESID 62 (E): CA 53.580 53.580 54.289 -0.709 RESID 62 (E): CB 33.910 33.910 32.921 0.989 RESID 62 (E): H 8.130 8.130 8.215 -0.085 RESID 63 (K): N 122.890 122.890 123.266 -0.376 RESID 63 (K): HA 4.550 4.550 4.650 -0.100 RESID 63 (K): C 174.510 174.510 175.413 -0.903 RESID 63 (K): CA 55.010 55.010 54.895 0.115 RESID 63 (K): CB 36.280 36.280 36.298 -0.018 RESID 63 (K): H 8.880 8.880 8.699 0.181 RESID 64 (T): N 117.560 117.560 119.559 -1.999 RESID 64 (T): HA 4.760 4.760 4.688 0.072 RESID 64 (T): C 173.870 173.870 173.958 -0.088 RESID 64 (T): CA 62.120 62.120 62.614 -0.493 RESID 64 (T): CB 69.740 69.740 69.194 0.546 RESID 64 (T): H 8.410 8.410 8.474 -0.064 RESID 65 (Y): N 127.630 127.630 128.428 -0.798 RESID 65 (Y): HA 4.710 4.710 4.512 0.198 RESID 65 (Y): C 175.780 175.780 176.121 -0.341 RESID 65 (Y): CA 56.530 56.530 57.040 -0.510 RESID 65 (Y): CB 39.220 39.220 37.797 1.423 RESID 65 (Y): H 8.770 8.770 8.852 -0.082 RESID 67 (K): N 120.220 120.220 123.947 -3.727 RESID 67 (K): HA 4.200 4.200 4.442 -0.242 RESID 67 (K): C 175.890 175.890 176.347 -0.457 RESID 67 (K): CA 56.300 56.300 56.236 0.064 RESID 67 (K): CB 32.180 32.180 33.151 -0.971 RESID 67 (K): H 8.110 8.110 8.547 -0.437 RESID 68 (Q): N 119.090 119.090 119.039 0.051 RESID 68 (Q): HA 4.680 4.680 4.772 -0.092 RESID 68 (Q): C 174.080 174.080 174.433 -0.353 RESID 68 (Q): CA 54.800 54.800 54.308 0.492 RESID 68 (Q): CB 31.590 31.590 31.739 -0.149 RESID 68 (Q): H 7.920 7.920 7.515 0.405 RESID 69 (K): N 123.400 123.400 119.889 3.511 RESID 69 (K): HA 4.740 4.740 5.227 -0.487 RESID 69 (K): C 175.820 175.820 175.565 0.255 RESID 69 (K): CA 56.090 56.090 55.336 0.754 RESID 69 (K): CB 33.910 33.910 35.852 -1.942 RESID 69 (K): H 8.370 8.370 8.490 -0.120 RESID 70 (I): N 120.640 120.640 120.954 -0.314 RESID 70 (I): HA 4.560 4.560 4.694 -0.134 RESID 70 (I): C 173.330 173.330 174.439 -1.109 RESID 70 (I): CA 59.050 59.050 60.500 -1.450 RESID 70 (I): CB 40.680 40.680 40.992 -0.312 RESID 70 (I): H 8.780 8.780 8.920 -0.140 RESID 71 (Y): N 120.200 120.200 125.068 -4.868 RESID 71 (Y): HA 5.590 5.590 5.717 -0.127 RESID 71 (Y): C 175.840 175.840 175.293 0.547 RESID 71 (Y): CA 56.810 56.810 55.991 0.819 RESID 71 (Y): CB 42.520 42.520 41.741 0.779 RESID 71 (Y): H 8.810 8.810 9.309 -0.499 RESID 72 (F): N 113.950 113.950 116.766 -2.816 RESID 72 (F): HA 5.000 5.000 5.191 -0.191 RESID 72 (F): C 172.950 172.950 173.483 -0.533 RESID 72 (F): CA 55.710 55.710 55.768 -0.058 RESID 72 (F): CB 40.050 40.050 42.063 -2.013 RESID 72 (F): H 8.470 8.470 8.726 -0.256 RESID 73 (A): N 123.890 123.890 124.045 -0.155 RESID 73 (A): HA 4.540 4.540 4.252 0.288 RESID 73 (A): C 176.090 176.090 176.819 -0.729 RESID 73 (A): CA 51.470 51.470 52.450 -0.980 RESID 73 (A): CB 19.980 19.980 19.410 0.570 RESID 73 (A): H 8.850 8.850 8.845 0.005 N HA C CA CB H RESID 14 (G): -1.811 ----- -0.094 0.456 ----- -0.833 RESID 15 (I): -0.518 -0.082 0.845 -0.589 0.989 -0.060 RESID 16 (I): 0.306 -0.317 -1.371 -0.102 0.076 -0.332 RESID 17 (L): -0.191 -0.134 -0.510 0.043 0.090 0.407 RESID 18 (R): -2.368 0.154 -0.228 -0.171 -0.335 -0.461 RESID 19 (Y): -1.664 0.135 -0.454 0.193 0.146 -0.368 RESID 20 (L): -1.156 0.051 1.624 0.772 -0.116 0.007 RESID 21 (Q): 0.914 -0.181 -0.291 0.215 -0.525 0.360 RESID 22 (E): -0.416 -0.090 0.579 -0.026 -0.022 0.093 RESID 23 (Q): -1.261 -0.297 0.694 0.338 0.982 0.324 RESID 24 (N): 0.150 0.192 -0.842 -0.569 0.592 -0.263 RESID 25 (R): -4.619 0.007 -0.809 0.857 -0.432 -0.522 RESID 26 (P): ----- 0.467 ----- -1.012 0.451 ----- RESID 27 (Y): -3.503 0.376 0.032 0.746 3.169 0.027 RESID 28 (S): -1.501 0.399 -1.000 -1.125 0.431 0.851 RESID 29 (A): -1.352 -0.137 -0.437 -0.003 0.258 0.991 RESID 30 (Q): -0.776 -0.208 -0.344 0.103 -0.792 0.138 RESID 31 (D): -1.035 0.052 -1.005 -0.327 0.235 -0.279 RESID 32 (V): 0.066 -0.380 -0.925 1.400 -0.861 -0.293 RESID 33 (F): -4.379 -0.002 0.211 -0.659 -0.120 0.385 RESID 34 (G): 0.031 ----- 0.428 -0.370 ----- -0.008 RESID 35 (N): -1.106 0.040 -0.308 -0.728 -0.626 0.411 RESID 36 (L): -1.631 0.160 -0.877 -0.854 1.025 -0.468 RESID 37 (Q): 0.121 -0.146 0.229 1.163 -0.329 -1.025 RESID 38 (K): 1.069 -0.250 -0.365 0.749 -0.878 1.036 RESID 39 (E): -0.947 -0.182 -1.335 -0.119 0.234 0.403 RESID 40 (H): -1.958 -0.020 1.386 0.596 1.825 0.053 RESID 41 (G): -0.041 ----- 0.317 1.737 ----- 0.026 RESID 42 (L): -4.120 -0.099 0.245 -0.518 0.370 -0.885 RESID 43 (G): 0.138 ----- -0.965 -0.201 ----- 0.357 RESID 44 (K): 1.686 -0.035 -0.565 1.446 -0.862 -0.320 RESID 45 (A): -2.322 -0.112 0.894 0.303 -0.481 0.034 RESID 46 (A): -1.328 -0.081 0.633 -0.164 -0.136 -0.632 RESID 47 (V): 1.199 -0.134 -1.104 0.051 -0.453 -0.166 RESID 48 (V): -0.261 -0.089 0.428 -0.110 0.645 0.185 RESID 49 (K): -1.629 0.053 0.024 -0.498 0.318 -0.384 RESID 50 (A): -2.095 -0.070 -0.230 -0.100 0.919 0.026 RESID 51 (L): -0.736 -0.168 -1.031 0.162 -0.898 0.041 RESID 52 (D): -1.906 0.095 -0.095 0.034 0.835 -0.292 RESID 53 (Q): -0.433 -0.116 -0.127 0.955 -0.016 0.266 RESID 54 (L): -0.256 -0.137 0.679 0.196 1.770 0.051 RESID 55 (A): 0.376 0.057 1.973 0.150 -1.053 0.362 RESID 56 (Q): 4.594 0.001 0.391 1.020 -0.806 0.480 RESID 57 (E): -1.385 0.027 -0.319 -0.220 0.660 0.215 RESID 58 (G): 1.239 ----- -0.866 0.122 ----- -0.025 RESID 59 (K): -0.170 -0.227 0.079 0.785 0.605 -0.372 RESID 60 (I): -5.396 -0.324 -1.396 -0.683 -1.073 -0.165 RESID 61 (K): -0.669 -0.191 -0.261 0.083 -0.867 0.029 RESID 62 (E): -1.747 -0.024 0.191 -0.709 0.989 -0.085 RESID 63 (K): -0.376 -0.100 -0.903 0.115 -0.018 0.181 RESID 64 (T): -1.999 0.072 -0.088 -0.493 0.546 -0.064 RESID 65 (Y): -0.798 0.198 -0.341 -0.510 1.423 -0.082 RESID 67 (K): -3.727 -0.242 -0.457 0.064 -0.971 -0.437 RESID 68 (Q): 0.051 -0.092 -0.353 0.492 -0.149 0.405 RESID 69 (K): 3.511 -0.487 0.255 0.754 -1.942 -0.120 RESID 70 (I): -0.314 -0.134 -1.109 -1.450 -0.312 -0.140 RESID 71 (Y): -4.868 -0.127 0.547 0.819 0.779 -0.499 RESID 72 (F): -2.816 -0.191 -0.533 -0.058 -2.013 -0.256 RESID 73 (A): -0.155 0.288 -0.729 -0.980 0.570 0.005 DATA CS_STAT_INFO N RMS: 2.053 ppm Count: 58 Average Difference: 0.970 +/- 1.825 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 65 Average Difference: 0.019 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.760 ppm Count: 59 Average Difference: 0.191 +/- 0.742 ppm DATA CS_STAT_INFO CA RMS: 0.668 ppm Count: 60 Average Difference: -0.073 +/- 0.669 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 55 Average Difference: -0.060 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 58 Average Difference: 0.029 +/- 0.412 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.158 -0.198 RESID 13 (P): C 177.740 177.740 179.060 -1.320 RESID 13 (P): CA 66.980 66.980 66.162 0.818 RESID 13 (P): CB 30.420 30.420 30.965 -0.545 RESID 14 (G): N 103.910 103.910 105.898 -1.988 RESID 14 (G): C 176.450 176.450 176.531 -0.081 RESID 14 (G): CA 47.200 47.200 46.748 0.452 RESID 14 (G): H 7.620 7.620 8.407 -0.787 RESID 15 (I): N 122.900 122.900 123.346 -0.446 RESID 15 (I): HA 3.470 3.470 3.551 -0.081 RESID 15 (I): C 178.810 178.810 177.983 0.827 RESID 15 (I): CA 64.740 64.740 65.352 -0.612 RESID 15 (I): CB 38.780 38.780 37.773 1.007 RESID 15 (I): H 7.660 7.660 7.694 -0.034 RESID 16 (I): N 120.300 120.300 119.813 0.487 RESID 16 (I): HA 3.330 3.330 3.685 -0.355 RESID 16 (I): C 176.680 176.680 178.030 -1.350 RESID 16 (I): CA 65.450 65.450 65.420 0.030 RESID 16 (I): CB 37.870 37.870 37.872 -0.002 RESID 16 (I): H 8.130 8.130 8.285 -0.155 RESID 17 (L): N 120.680 120.680 121.184 -0.504 RESID 17 (L): HA 3.860 3.860 3.973 -0.113 RESID 17 (L): C 177.830 177.830 178.564 -0.734 RESID 17 (L): CA 58.560 58.560 58.570 -0.010 RESID 17 (L): CB 41.640 41.640 41.615 0.025 RESID 17 (L): H 8.560 8.560 8.280 0.280 RESID 18 (R): N 116.160 116.160 117.662 -1.502 RESID 18 (R): HA 4.080 4.080 4.008 0.072 RESID 18 (R): C 178.250 178.250 178.925 -0.675 RESID 18 (R): CA 59.320 59.320 59.477 -0.157 RESID 18 (R): CB 29.590 29.590 30.002 -0.412 RESID 18 (R): H 7.580 7.580 7.976 -0.396 RESID 19 (Y): N 119.280 119.280 122.446 -3.166 RESID 19 (Y): HA 4.350 4.350 4.227 0.123 RESID 19 (Y): C 177.480 177.480 177.676 -0.196 RESID 19 (Y): CA 61.560 61.560 61.416 0.144 RESID 19 (Y): CB 38.400 38.400 38.254 0.146 RESID 19 (Y): H 7.820 7.820 8.205 -0.385 RESID 20 (L): N 117.650 117.650 118.587 -0.937 RESID 20 (L): HA 3.920 3.920 3.848 0.072 RESID 20 (L): C 181.270 181.270 179.610 1.660 RESID 20 (L): CA 58.350 58.350 57.550 0.800 RESID 20 (L): CB 41.630 41.630 41.687 -0.057 RESID 20 (L): H 8.610 8.610 8.615 -0.005 RESID 21 (Q): N 119.530 119.530 118.668 0.862 RESID 21 (Q): HA 3.920 3.920 4.092 -0.172 RESID 21 (Q): C 177.950 177.950 178.221 -0.271 RESID 21 (Q): CA 58.840 58.840 58.695 0.145 RESID 21 (Q): CB 28.400 28.400 28.851 -0.451 RESID 21 (Q): H 8.630 8.630 8.188 0.442 RESID 22 (E): N 118.500 118.500 118.871 -0.371 RESID 22 (E): HA 4.010 4.010 4.092 -0.082 RESID 22 (E): C 178.790 178.790 178.262 0.528 RESID 22 (E): CA 58.630 58.630 58.649 -0.019 RESID 22 (E): CB 29.870 29.870 29.867 0.003 RESID 22 (E): H 8.260 8.260 8.051 0.209 RESID 23 (Q): N 115.130 115.130 116.716 -1.586 RESID 23 (Q): HA 3.970 3.970 4.281 -0.311 RESID 23 (Q): C 177.150 177.150 176.632 0.518 RESID 23 (Q): CA 56.500 56.500 56.011 0.488 RESID 23 (Q): CB 30.350 30.350 29.223 1.127 RESID 23 (Q): H 8.110 8.110 7.806 0.304 RESID 24 (N): N 113.770 113.770 115.953 -2.183 RESID 24 (N): HA 4.550 4.550 4.376 0.174 RESID 24 (N): C 173.280 173.280 173.875 -0.595 RESID 24 (N): CA 53.860 53.860 54.132 -0.272 RESID 24 (N): CB 37.840 37.840 37.580 0.260 RESID 24 (N): H 8.000 8.000 8.199 -0.199 RESID 25 (R): N 113.220 113.220 116.902 -3.682 RESID 25 (R): HA 4.730 4.730 4.677 0.053 RESID 25 (R): C 172.740 172.740 173.392 -0.652 RESID 25 (R): CA 53.390 53.390 52.549 0.841 RESID 25 (R): CB 31.500 31.500 32.073 -0.573 RESID 25 (R): H 7.100 7.100 7.691 -0.591 RESID 26 (P): HA 5.300 5.300 4.742 0.558 RESID 26 (P): CA 61.330 61.330 62.372 -1.042 RESID 26 (P): CB 32.690 32.690 32.070 0.620 RESID 27 (Y): N 118.560 118.560 122.625 -4.065 RESID 27 (Y): HA 5.160 5.160 4.787 0.373 RESID 27 (Y): C 175.960 175.960 175.817 0.143 RESID 27 (Y): CA 57.620 57.620 56.828 0.792 RESID 27 (Y): CB 45.830 45.830 42.553 3.277 RESID 27 (Y): H 9.040 9.040 8.979 0.061 RESID 28 (S): N 117.540 117.540 118.883 -1.343 RESID 28 (S): HA 5.290 5.290 5.029 0.261 RESID 28 (S): C 175.120 175.120 176.113 -0.993 RESID 28 (S): CA 56.790 56.790 57.595 -0.805 RESID 28 (S): CB 65.290 65.290 65.130 0.160 RESID 28 (S): H 9.590 9.590 9.282 0.308 RESID 29 (A): N 122.480 122.480 123.376 -0.896 RESID 29 (A): HA 3.890 3.890 4.089 -0.199 RESID 29 (A): C 179.570 179.570 180.029 -0.459 RESID 29 (A): CA 55.690 55.690 55.706 -0.016 RESID 29 (A): CB 18.940 18.940 18.666 0.274 RESID 29 (A): H 9.830 9.830 8.912 0.918 RESID 30 (Q): N 116.680 116.680 117.582 -0.902 RESID 30 (Q): HA 4.000 4.000 4.201 -0.201 RESID 30 (Q): C 178.110 178.110 178.457 -0.347 RESID 30 (Q): CA 59.020 59.020 58.882 0.138 RESID 30 (Q): CB 27.910 27.910 28.651 -0.741 RESID 30 (Q): H 8.580 8.580 8.425 0.155 RESID 31 (D): N 120.540 120.540 121.726 -1.186 RESID 31 (D): HA 4.570 4.570 4.495 0.075 RESID 31 (D): C 178.000 178.000 178.964 -0.964 RESID 31 (D): CA 57.070 57.070 57.567 -0.497 RESID 31 (D): CB 41.010 41.010 40.751 0.259 RESID 31 (D): H 7.950 7.950 8.231 -0.281 RESID 32 (V): N 120.050 120.050 119.643 0.407 RESID 32 (V): HA 3.110 3.110 3.474 -0.364 RESID 32 (V): C 176.700 176.700 177.724 -1.024 RESID 32 (V): CA 67.680 67.680 66.135 1.545 RESID 32 (V): CB 31.010 31.010 31.870 -0.860 RESID 32 (V): H 8.220 8.220 8.288 -0.068 RESID 33 (F): N 116.980 116.980 121.417 -4.437 RESID 33 (F): HA 4.130 4.130 4.138 -0.008 RESID 33 (F): C 177.340 177.340 177.166 0.174 RESID 33 (F): CA 60.180 60.180 60.966 -0.786 RESID 33 (F): CB 38.420 38.420 38.556 -0.136 RESID 33 (F): H 8.290 8.290 7.819 0.471 RESID 34 (G): N 105.970 105.970 105.959 0.011 RESID 34 (G): C 176.440 176.440 176.018 0.422 RESID 34 (G): CA 46.760 46.760 47.153 -0.393 RESID 34 (G): H 8.560 8.560 8.589 -0.029 RESID 35 (N): N 119.330 119.330 120.323 -0.993 RESID 35 (N): HA 4.500 4.500 4.464 0.036 RESID 35 (N): C 177.080 177.080 177.480 -0.400 RESID 35 (N): CA 54.580 54.580 55.307 -0.727 RESID 35 (N): CB 37.710 37.710 38.360 -0.650 RESID 35 (N): H 8.270 8.270 7.873 0.397 RESID 36 (L): N 117.960 117.960 119.662 -1.702 RESID 36 (L): HA 4.480 4.480 4.296 0.184 RESID 36 (L): C 177.990 177.990 178.590 -0.600 RESID 36 (L): CA 55.090 55.090 55.999 -0.909 RESID 36 (L): CB 42.270 42.270 41.346 0.924 RESID 36 (L): H 7.450 7.450 7.918 -0.468 RESID 37 (Q): N 121.190 121.190 121.072 0.118 RESID 37 (Q): HA 3.850 3.850 3.927 -0.077 RESID 37 (Q): C 178.240 178.240 178.032 0.208 RESID 37 (Q): CA 60.280 60.280 59.262 1.018 RESID 37 (Q): CB 27.980 27.980 28.238 -0.258 RESID 37 (Q): H 7.310 7.310 8.332 -1.022 RESID 38 (K): N 119.590 119.590 117.975 1.615 RESID 38 (K): HA 3.860 3.860 4.119 -0.259 RESID 38 (K): C 178.090 178.090 178.418 -0.328 RESID 38 (K): CA 59.400 59.400 58.509 0.891 RESID 38 (K): CB 31.700 31.700 32.514 -0.814 RESID 38 (K): H 8.500 8.500 7.495 1.005 RESID 39 (E): N 116.720 116.720 117.145 -0.425 RESID 39 (E): HA 3.920 3.920 4.120 -0.200 RESID 39 (E): C 176.580 176.580 177.704 -1.124 RESID 39 (E): CA 58.250 58.250 58.149 0.101 RESID 39 (E): CB 30.480 30.480 30.340 0.140 RESID 39 (E): H 8.290 8.290 7.894 0.396 RESID 40 (H): N 112.640 112.640 115.036 -2.396 RESID 40 (H): HA 4.710 4.710 4.730 -0.020 RESID 40 (H): C 176.970 176.970 175.776 1.194 RESID 40 (H): CA 56.630 56.630 56.388 0.242 RESID 40 (H): CB 32.970 32.970 31.905 1.065 RESID 40 (H): H 7.640 7.640 7.799 -0.159 RESID 41 (G): N 108.210 108.210 108.234 -0.024 RESID 41 (G): C 174.560 174.560 174.192 0.368 RESID 41 (G): CA 47.180 47.180 45.218 1.962 RESID 41 (G): H 8.100 8.100 8.208 -0.108 RESID 42 (L): N 117.300 117.300 121.616 -4.316 RESID 42 (L): HA 4.310 4.310 4.403 -0.093 RESID 42 (L): C 177.790 177.790 177.664 0.126 RESID 42 (L): CA 54.410 54.410 54.891 -0.481 RESID 42 (L): CB 42.820 42.820 42.445 0.375 RESID 42 (L): H 6.850 6.850 7.347 -0.497 RESID 43 (G): N 109.450 109.450 109.222 0.228 RESID 43 (G): C 173.630 173.630 174.662 -1.032 RESID 43 (G): CA 44.340 44.340 44.590 -0.250 RESID 43 (G): H 8.690 8.690 8.305 0.385 RESID 44 (K): N 123.130 123.130 121.664 1.466 RESID 44 (K): HA 3.180 3.180 3.232 -0.052 RESID 44 (K): C 177.960 177.960 178.537 -0.577 RESID 44 (K): CA 60.450 60.450 59.031 1.419 RESID 44 (K): CB 30.950 30.950 31.867 -0.917 RESID 44 (K): H 8.320 8.320 8.667 -0.347 RESID 45 (A): N 119.150 119.150 121.455 -2.305 RESID 45 (A): HA 3.970 3.970 4.092 -0.122 RESID 45 (A): C 180.320 180.320 179.431 0.889 RESID 45 (A): CA 54.980 54.980 54.649 0.331 RESID 45 (A): CB 17.380 17.380 17.858 -0.478 RESID 45 (A): H 8.360 8.360 8.336 0.024 RESID 46 (A): N 120.560 120.560 122.011 -1.451 RESID 46 (A): HA 4.030 4.030 4.105 -0.075 RESID 46 (A): C 180.760 180.760 180.108 0.652 RESID 46 (A): CA 54.530 54.530 54.715 -0.185 RESID 46 (A): CB 18.070 18.070 18.210 -0.140 RESID 46 (A): H 7.530 7.530 8.168 -0.638 RESID 47 (V): N 120.280 120.280 119.010 1.270 RESID 47 (V): HA 3.380 3.380 3.522 -0.142 RESID 47 (V): C 176.860 176.860 177.970 -1.110 RESID 47 (V): CA 66.720 66.720 66.630 0.090 RESID 47 (V): CB 31.420 31.420 31.887 -0.468 RESID 47 (V): H 7.910 7.910 8.075 -0.165 RESID 48 (V): N 119.370 119.370 119.754 -0.384 RESID 48 (V): HA 3.350 3.350 3.459 -0.109 RESID 48 (V): C 178.200 178.200 177.727 0.473 RESID 48 (V): CA 66.860 66.860 67.037 -0.177 RESID 48 (V): CB 31.980 31.980 31.357 0.623 RESID 48 (V): H 8.240 8.240 8.040 0.200 RESID 49 (K): N 117.640 117.640 119.051 -1.411 RESID 49 (K): HA 4.080 4.080 3.996 0.084 RESID 49 (K): C 178.920 178.920 178.925 -0.005 RESID 49 (K): CA 58.990 58.990 59.504 -0.514 RESID 49 (K): CB 32.520 32.520 32.179 0.341 RESID 49 (K): H 7.830 7.830 8.151 -0.321 RESID 50 (A): N 120.810 120.810 123.011 -2.201 RESID 50 (A): HA 4.060 4.060 3.974 0.086 RESID 50 (A): C 179.390 179.390 179.130 0.260 RESID 50 (A): CA 54.800 54.800 55.072 -0.272 RESID 50 (A): CB 19.000 19.000 18.331 0.669 RESID 50 (A): H 7.920 7.920 7.971 -0.051 RESID 51 (L): N 118.510 118.510 119.242 -0.732 RESID 51 (L): HA 3.560 3.560 3.623 -0.063 RESID 51 (L): C 177.800 177.800 178.687 -0.887 RESID 51 (L): CA 58.210 58.210 58.075 0.135 RESID 51 (L): CB 40.290 40.290 41.074 -0.784 RESID 51 (L): H 8.210 8.210 8.218 -0.008 RESID 52 (D): N 116.940 116.940 118.260 -1.320 RESID 52 (D): HA 4.520 4.520 4.477 0.043 RESID 52 (D): C 178.800 178.800 178.949 -0.149 RESID 52 (D): CA 57.400 57.400 57.230 0.170 RESID 52 (D): CB 40.910 40.910 40.128 0.782 RESID 52 (D): H 7.710 7.710 7.811 -0.101 RESID 53 (Q): N 120.360 120.360 120.426 -0.066 RESID 53 (Q): HA 3.980 3.980 4.132 -0.152 RESID 53 (Q): C 178.310 178.310 178.451 -0.141 RESID 53 (Q): CA 59.370 59.370 58.350 1.020 RESID 53 (Q): CB 28.340 28.340 28.355 -0.015 RESID 53 (Q): H 8.200 8.200 7.893 0.307 RESID 54 (L): N 118.990 118.990 119.852 -0.862 RESID 54 (L): HA 3.980 3.980 3.947 0.033 RESID 54 (L): C 179.660 179.660 178.764 0.896 RESID 54 (L): CA 57.750 57.750 57.717 0.033 RESID 54 (L): CB 43.440 43.440 41.612 1.828 RESID 54 (L): H 8.500 8.500 8.326 0.174 RESID 55 (A): N 122.270 122.270 120.998 1.272 RESID 55 (A): HA 4.370 4.370 4.347 0.023 RESID 55 (A): C 181.940 181.940 179.721 2.219 RESID 55 (A): CA 54.710 54.710 54.496 0.214 RESID 55 (A): CB 17.590 17.590 18.536 -0.946 RESID 55 (A): H 8.350 8.350 8.027 0.323 RESID 56 (Q): N 122.320 122.320 118.277 4.043 RESID 56 (Q): HA 4.070 4.070 4.109 -0.039 RESID 56 (Q): C 178.840 178.840 178.039 0.801 RESID 56 (Q): CA 59.180 59.180 58.048 1.132 RESID 56 (Q): CB 28.050 28.050 28.712 -0.662 RESID 56 (Q): H 8.610 8.610 8.061 0.549 RESID 57 (E): N 115.890 115.890 116.196 -0.306 RESID 57 (E): HA 4.220 4.220 4.377 -0.157 RESID 57 (E): C 177.000 177.000 176.032 0.968 RESID 57 (E): CA 56.680 56.680 56.087 0.594 RESID 57 (E): CB 30.790 30.790 30.135 0.655 RESID 57 (E): H 8.060 8.060 7.601 0.459 RESID 58 (G): N 107.440 107.440 106.757 0.683 RESID 58 (G): C 174.340 174.340 175.347 -1.007 RESID 58 (G): CA 45.580 45.580 45.813 -0.233 RESID 58 (G): H 7.920 7.920 7.338 0.582 RESID 59 (K): N 118.190 118.190 118.626 -0.436 RESID 59 (K): HA 4.160 4.160 4.405 -0.245 RESID 59 (K): C 176.150 176.150 176.114 0.036 RESID 59 (K): CA 57.790 57.790 57.017 0.773 RESID 59 (K): CB 34.180 34.180 33.443 0.737 RESID 59 (K): H 8.170 8.170 8.566 -0.396 RESID 60 (I): N 107.860 107.860 112.929 -5.069 RESID 60 (I): HA 4.570 4.570 4.740 -0.170 RESID 60 (I): C 172.900 172.900 174.133 -1.233 RESID 60 (I): CA 58.540 58.540 59.251 -0.711 RESID 60 (I): CB 40.910 40.910 41.998 -1.088 RESID 60 (I): H 7.140 7.140 7.290 -0.150 RESID 61 (K): N 119.750 119.750 120.168 -0.418 RESID 61 (K): HA 4.410 4.410 4.471 -0.061 RESID 61 (K): C 173.930 173.930 174.547 -0.617 RESID 61 (K): CA 54.260 54.260 54.789 -0.529 RESID 61 (K): CB 34.670 34.670 35.056 -0.386 RESID 61 (K): H 8.670 8.670 8.544 0.126 RESID 62 (E): N 117.580 117.580 119.171 -1.591 RESID 62 (E): HA 5.140 5.140 5.145 -0.005 RESID 62 (E): C 175.630 175.630 175.502 0.128 RESID 62 (E): CA 53.580 53.580 54.196 -0.616 RESID 62 (E): CB 33.910 33.910 32.964 0.946 RESID 62 (E): H 8.130 8.130 8.265 -0.135 RESID 63 (K): N 122.890 122.890 121.778 1.112 RESID 63 (K): HA 4.550 4.550 4.711 -0.161 RESID 63 (K): C 174.510 174.510 175.076 -0.566 RESID 63 (K): CA 55.010 55.010 54.896 0.114 RESID 63 (K): CB 36.280 36.280 36.804 -0.524 RESID 63 (K): H 8.880 8.880 8.947 -0.067 RESID 64 (T): N 117.560 117.560 118.425 -0.865 RESID 64 (T): HA 4.760 4.760 4.857 -0.097 RESID 64 (T): C 173.870 173.870 173.725 0.145 RESID 64 (T): CA 62.120 62.120 62.378 -0.258 RESID 64 (T): CB 69.740 69.740 69.408 0.332 RESID 64 (T): H 8.410 8.410 8.485 -0.075 RESID 65 (Y): N 127.630 127.630 129.658 -2.028 RESID 65 (Y): HA 4.710 4.710 4.519 0.191 RESID 65 (Y): C 175.780 175.780 175.555 0.225 RESID 65 (Y): CA 56.530 56.530 56.858 -0.328 RESID 65 (Y): CB 39.220 39.220 39.226 -0.006 RESID 65 (Y): H 8.770 8.770 9.036 -0.266 RESID 67 (K): N 120.220 120.220 124.023 -3.803 RESID 67 (K): HA 4.200 4.200 4.496 -0.296 RESID 67 (K): C 175.890 175.890 175.364 0.526 RESID 67 (K): CA 56.300 56.300 55.691 0.609 RESID 67 (K): CB 32.180 32.180 33.349 -1.169 RESID 67 (K): H 8.110 8.110 8.521 -0.411 RESID 68 (Q): N 119.090 119.090 120.093 -1.003 RESID 68 (Q): HA 4.680 4.680 4.593 0.087 RESID 68 (Q): C 174.080 174.080 174.861 -0.781 RESID 68 (Q): CA 54.800 54.800 54.233 0.567 RESID 68 (Q): CB 31.590 31.590 31.124 0.466 RESID 68 (Q): H 7.920 7.920 7.799 0.121 RESID 69 (K): N 123.400 123.400 122.396 1.004 RESID 69 (K): HA 4.740 4.740 4.948 -0.208 RESID 69 (K): C 175.820 175.820 175.715 0.105 RESID 69 (K): CA 56.090 56.090 55.382 0.708 RESID 69 (K): CB 33.910 33.910 34.013 -0.103 RESID 69 (K): H 8.370 8.370 8.687 -0.317 RESID 70 (I): N 120.640 120.640 122.958 -2.318 RESID 70 (I): HA 4.560 4.560 4.652 -0.092 RESID 70 (I): C 173.330 173.330 174.255 -0.925 RESID 70 (I): CA 59.050 59.050 60.560 -1.510 RESID 70 (I): CB 40.680 40.680 40.507 0.173 RESID 70 (I): H 8.780 8.780 8.744 0.036 RESID 71 (Y): N 120.200 120.200 125.431 -5.231 RESID 71 (Y): HA 5.590 5.590 5.628 -0.038 RESID 71 (Y): C 175.840 175.840 175.202 0.638 RESID 71 (Y): CA 56.810 56.810 56.064 0.746 RESID 71 (Y): CB 42.520 42.520 41.996 0.524 RESID 71 (Y): H 8.810 8.810 9.296 -0.486 RESID 72 (F): N 113.950 113.950 116.489 -2.539 RESID 72 (F): HA 5.000 5.000 5.190 -0.190 RESID 72 (F): C 172.950 172.950 173.654 -0.704 RESID 72 (F): CA 55.710 55.710 55.764 -0.054 RESID 72 (F): CB 40.050 40.050 42.059 -2.009 RESID 72 (F): H 8.470 8.470 8.706 -0.236 RESID 73 (A): N 123.890 123.890 123.401 0.489 RESID 73 (A): HA 4.540 4.540 4.103 0.437 RESID 73 (A): C 176.090 176.090 177.274 -1.184 RESID 73 (A): CA 51.470 51.470 52.380 -0.910 RESID 73 (A): CB 19.980 19.980 19.167 0.813 RESID 73 (A): H 8.850 8.850 8.770 0.080 N HA C CA CB H RESID 14 (G): -1.988 ----- -0.081 0.452 ----- -0.787 RESID 15 (I): -0.446 -0.081 0.827 -0.612 1.007 -0.034 RESID 16 (I): 0.487 -0.355 -1.350 0.030 -0.002 -0.155 RESID 17 (L): -0.504 -0.113 -0.734 -0.010 0.025 0.280 RESID 18 (R): -1.502 0.072 -0.675 -0.157 -0.412 -0.396 RESID 19 (Y): -3.166 0.123 -0.196 0.144 0.146 -0.385 RESID 20 (L): -0.937 0.072 1.660 0.800 -0.057 -0.005 RESID 21 (Q): 0.862 -0.172 -0.271 0.145 -0.451 0.442 RESID 22 (E): -0.371 -0.082 0.528 -0.019 0.003 0.209 RESID 23 (Q): -1.586 -0.311 0.518 0.488 1.127 0.304 RESID 24 (N): -2.183 0.174 -0.595 -0.272 0.260 -0.199 RESID 25 (R): -3.682 0.053 -0.652 0.841 -0.573 -0.591 RESID 26 (P): ----- 0.558 ----- -1.042 0.620 ----- RESID 27 (Y): -4.065 0.373 0.143 0.792 3.277 0.061 RESID 28 (S): -1.343 0.261 -0.993 -0.805 0.160 0.308 RESID 29 (A): -0.896 -0.199 -0.459 -0.016 0.274 0.918 RESID 30 (Q): -0.902 -0.201 -0.347 0.138 -0.741 0.155 RESID 31 (D): -1.186 0.075 -0.964 -0.497 0.259 -0.281 RESID 32 (V): 0.407 -0.364 -1.024 1.545 -0.860 -0.068 RESID 33 (F): -4.437 -0.008 0.174 -0.786 -0.136 0.471 RESID 34 (G): 0.011 ----- 0.422 -0.393 ----- -0.029 RESID 35 (N): -0.993 0.036 -0.400 -0.727 -0.650 0.397 RESID 36 (L): -1.702 0.184 -0.600 -0.909 0.924 -0.468 RESID 37 (Q): 0.118 -0.077 0.208 1.018 -0.258 -1.022 RESID 38 (K): 1.615 -0.259 -0.328 0.891 -0.814 1.005 RESID 39 (E): -0.425 -0.200 -1.124 0.101 0.140 0.396 RESID 40 (H): -2.396 -0.020 1.194 0.242 1.065 -0.159 RESID 41 (G): -0.024 ----- 0.368 1.962 ----- -0.108 RESID 42 (L): -4.316 -0.093 0.126 -0.481 0.375 -0.497 RESID 43 (G): 0.228 ----- -1.032 -0.250 ----- 0.385 RESID 44 (K): 1.466 -0.052 -0.577 1.419 -0.917 -0.347 RESID 45 (A): -2.305 -0.122 0.889 0.331 -0.478 0.024 RESID 46 (A): -1.451 -0.075 0.652 -0.185 -0.140 -0.638 RESID 47 (V): 1.270 -0.142 -1.110 0.090 -0.468 -0.165 RESID 48 (V): -0.384 -0.109 0.473 -0.177 0.623 0.200 RESID 49 (K): -1.411 0.084 -0.005 -0.514 0.341 -0.321 RESID 50 (A): -2.201 0.086 0.260 -0.272 0.669 -0.051 RESID 51 (L): -0.732 -0.063 -0.887 0.135 -0.784 -0.008 RESID 52 (D): -1.320 0.043 -0.149 0.170 0.782 -0.101 RESID 53 (Q): -0.066 -0.152 -0.141 1.020 -0.015 0.307 RESID 54 (L): -0.862 0.033 0.896 0.033 1.828 0.174 RESID 55 (A): 1.272 0.023 2.219 0.214 -0.946 0.323 RESID 56 (Q): 4.043 -0.039 0.801 1.132 -0.662 0.549 RESID 57 (E): -0.306 -0.157 0.968 0.594 0.655 0.459 RESID 58 (G): 0.683 ----- -1.007 -0.233 ----- 0.582 RESID 59 (K): -0.436 -0.245 0.036 0.773 0.737 -0.396 RESID 60 (I): -5.069 -0.170 -1.233 -0.711 -1.088 -0.150 RESID 61 (K): -0.418 -0.061 -0.617 -0.529 -0.386 0.126 RESID 62 (E): -1.591 -0.005 0.128 -0.616 0.946 -0.135 RESID 63 (K): 1.112 -0.161 -0.566 0.114 -0.524 -0.067 RESID 64 (T): -0.865 -0.097 0.145 -0.258 0.332 -0.075 RESID 65 (Y): -2.028 0.191 0.225 -0.328 -0.006 -0.266 RESID 67 (K): -3.803 -0.296 0.526 0.609 -1.169 -0.411 RESID 68 (Q): -1.003 0.087 -0.781 0.567 0.466 0.121 RESID 69 (K): 1.004 -0.208 0.105 0.708 -0.103 -0.317 RESID 70 (I): -2.318 -0.092 -0.925 -1.510 0.173 0.036 RESID 71 (Y): -5.231 -0.038 0.638 0.746 0.524 -0.486 RESID 72 (F): -2.539 -0.190 -0.704 -0.054 -2.009 -0.236 RESID 73 (A): 0.489 0.437 -1.184 -0.910 0.813 0.080 DATA CS_STAT_INFO N RMS: 2.043 ppm Count: 58 Average Difference: 1.040 +/- 1.774 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 65 Average Difference: 0.007 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.783 ppm Count: 59 Average Difference: 0.134 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 0.687 ppm Count: 60 Average Difference: -0.097 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 55 Average Difference: -0.061 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 58 Average Difference: 0.018 +/- 0.390 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.166 -0.206 RESID 13 (P): C 177.740 177.740 179.052 -1.312 RESID 13 (P): CA 66.980 66.980 66.122 0.858 RESID 13 (P): CB 30.420 30.420 30.980 -0.560 RESID 14 (G): N 103.910 103.910 105.821 -1.911 RESID 14 (G): C 176.450 176.450 176.518 -0.068 RESID 14 (G): CA 47.200 47.200 46.743 0.457 RESID 14 (G): H 7.620 7.620 8.345 -0.725 RESID 15 (I): N 122.900 122.900 123.356 -0.456 RESID 15 (I): HA 3.470 3.470 3.549 -0.079 RESID 15 (I): C 178.810 178.810 177.952 0.858 RESID 15 (I): CA 64.740 64.740 65.334 -0.594 RESID 15 (I): CB 38.780 38.780 37.778 1.002 RESID 15 (I): H 7.660 7.660 7.654 0.006 RESID 16 (I): N 120.300 120.300 119.844 0.456 RESID 16 (I): HA 3.330 3.330 3.688 -0.358 RESID 16 (I): C 176.680 176.680 178.028 -1.348 RESID 16 (I): CA 65.450 65.450 65.396 0.054 RESID 16 (I): CB 37.870 37.870 37.872 -0.002 RESID 16 (I): H 8.130 8.130 8.349 -0.219 RESID 17 (L): N 120.680 120.680 121.169 -0.489 RESID 17 (L): HA 3.860 3.860 3.975 -0.115 RESID 17 (L): C 177.830 177.830 178.320 -0.490 RESID 17 (L): CA 58.560 58.560 58.558 0.002 RESID 17 (L): CB 41.640 41.640 41.514 0.126 RESID 17 (L): H 8.560 8.560 8.255 0.305 RESID 18 (R): N 116.160 116.160 118.432 -2.272 RESID 18 (R): HA 4.080 4.080 3.926 0.154 RESID 18 (R): C 178.250 178.250 178.466 -0.216 RESID 18 (R): CA 59.320 59.320 59.480 -0.160 RESID 18 (R): CB 29.590 29.590 29.939 -0.350 RESID 18 (R): H 7.580 7.580 7.976 -0.396 RESID 19 (Y): N 119.280 119.280 120.921 -1.641 RESID 19 (Y): HA 4.350 4.350 4.198 0.152 RESID 19 (Y): C 177.480 177.480 177.908 -0.428 RESID 19 (Y): CA 61.560 61.560 61.497 0.063 RESID 19 (Y): CB 38.400 38.400 38.264 0.136 RESID 19 (Y): H 7.820 7.820 8.123 -0.303 RESID 20 (L): N 117.650 117.650 118.643 -0.993 RESID 20 (L): HA 3.920 3.920 3.866 0.054 RESID 20 (L): C 181.270 181.270 179.628 1.642 RESID 20 (L): CA 58.350 58.350 57.557 0.793 RESID 20 (L): CB 41.630 41.630 41.747 -0.117 RESID 20 (L): H 8.610 8.610 8.679 -0.069 RESID 21 (Q): N 119.530 119.530 118.719 0.811 RESID 21 (Q): HA 3.920 3.920 4.097 -0.177 RESID 21 (Q): C 177.950 177.950 178.274 -0.324 RESID 21 (Q): CA 58.840 58.840 58.751 0.089 RESID 21 (Q): CB 28.400 28.400 28.893 -0.493 RESID 21 (Q): H 8.630 8.630 8.251 0.379 RESID 22 (E): N 118.500 118.500 118.861 -0.361 RESID 22 (E): HA 4.010 4.010 4.102 -0.092 RESID 22 (E): C 178.790 178.790 178.256 0.534 RESID 22 (E): CA 58.630 58.630 58.612 0.018 RESID 22 (E): CB 29.870 29.870 29.886 -0.016 RESID 22 (E): H 8.260 8.260 8.152 0.108 RESID 23 (Q): N 115.130 115.130 116.773 -1.643 RESID 23 (Q): HA 3.970 3.970 4.276 -0.306 RESID 23 (Q): C 177.150 177.150 176.648 0.502 RESID 23 (Q): CA 56.500 56.500 56.022 0.478 RESID 23 (Q): CB 30.350 30.350 29.180 1.170 RESID 23 (Q): H 8.110 8.110 7.769 0.341 RESID 24 (N): N 113.770 113.770 115.946 -2.176 RESID 24 (N): HA 4.550 4.550 4.379 0.171 RESID 24 (N): C 173.280 173.280 173.884 -0.604 RESID 24 (N): CA 53.860 53.860 54.159 -0.299 RESID 24 (N): CB 37.840 37.840 37.594 0.246 RESID 24 (N): H 8.000 8.000 8.221 -0.221 RESID 25 (R): N 113.220 113.220 116.887 -3.667 RESID 25 (R): HA 4.730 4.730 4.681 0.049 RESID 25 (R): C 172.740 172.740 173.435 -0.695 RESID 25 (R): CA 53.390 53.390 52.570 0.820 RESID 25 (R): CB 31.500 31.500 32.130 -0.630 RESID 25 (R): H 7.100 7.100 7.685 -0.585 RESID 26 (P): HA 5.300 5.300 4.828 0.472 RESID 26 (P): CA 61.330 61.330 62.370 -1.040 RESID 26 (P): CB 32.690 32.690 32.102 0.588 RESID 27 (Y): N 118.560 118.560 122.815 -4.255 RESID 27 (Y): HA 5.160 5.160 4.801 0.359 RESID 27 (Y): C 175.960 175.960 175.871 0.089 RESID 27 (Y): CA 57.620 57.620 56.840 0.780 RESID 27 (Y): CB 45.830 45.830 42.628 3.202 RESID 27 (Y): H 9.040 9.040 9.007 0.033 RESID 28 (S): N 117.540 117.540 118.834 -1.294 RESID 28 (S): HA 5.290 5.290 5.051 0.239 RESID 28 (S): C 175.120 175.120 176.124 -1.004 RESID 28 (S): CA 56.790 56.790 57.609 -0.819 RESID 28 (S): CB 65.290 65.290 65.118 0.173 RESID 28 (S): H 9.590 9.590 9.271 0.319 RESID 29 (A): N 122.480 122.480 123.490 -1.010 RESID 29 (A): HA 3.890 3.890 4.074 -0.184 RESID 29 (A): C 179.570 179.570 179.996 -0.426 RESID 29 (A): CA 55.690 55.690 55.720 -0.030 RESID 29 (A): CB 18.940 18.940 18.671 0.269 RESID 29 (A): H 9.830 9.830 8.916 0.914 RESID 30 (Q): N 116.680 116.680 117.564 -0.884 RESID 30 (Q): HA 4.000 4.000 4.170 -0.170 RESID 30 (Q): C 178.110 178.110 178.494 -0.384 RESID 30 (Q): CA 59.020 59.020 58.876 0.145 RESID 30 (Q): CB 27.910 27.910 28.638 -0.728 RESID 30 (Q): H 8.580 8.580 8.432 0.148 RESID 31 (D): N 120.540 120.540 121.706 -1.166 RESID 31 (D): HA 4.570 4.570 4.497 0.073 RESID 31 (D): C 178.000 178.000 178.938 -0.938 RESID 31 (D): CA 57.070 57.070 57.542 -0.472 RESID 31 (D): CB 41.010 41.010 40.749 0.261 RESID 31 (D): H 7.950 7.950 8.239 -0.289 RESID 32 (V): N 120.050 120.050 119.651 0.399 RESID 32 (V): HA 3.110 3.110 3.425 -0.315 RESID 32 (V): C 176.700 176.700 177.652 -0.952 RESID 32 (V): CA 67.680 67.680 66.156 1.524 RESID 32 (V): CB 31.010 31.010 31.863 -0.853 RESID 32 (V): H 8.220 8.220 8.332 -0.112 RESID 33 (F): N 116.980 116.980 121.109 -4.129 RESID 33 (F): HA 4.130 4.130 4.112 0.018 RESID 33 (F): C 177.340 177.340 177.199 0.141 RESID 33 (F): CA 60.180 60.180 61.102 -0.922 RESID 33 (F): CB 38.420 38.420 38.679 -0.259 RESID 33 (F): H 8.290 8.290 7.825 0.465 RESID 34 (G): N 105.970 105.970 106.028 -0.058 RESID 34 (G): C 176.440 176.440 176.108 0.332 RESID 34 (G): CA 46.760 46.760 47.197 -0.437 RESID 34 (G): H 8.560 8.560 8.477 0.083 RESID 35 (N): N 119.330 119.330 120.097 -0.767 RESID 35 (N): HA 4.500 4.500 4.530 -0.030 RESID 35 (N): C 177.080 177.080 177.538 -0.458 RESID 35 (N): CA 54.580 54.580 55.254 -0.674 RESID 35 (N): CB 37.710 37.710 38.323 -0.613 RESID 35 (N): H 8.270 8.270 7.656 0.614 RESID 36 (L): N 117.960 117.960 119.793 -1.833 RESID 36 (L): HA 4.480 4.480 4.338 0.142 RESID 36 (L): C 177.990 177.990 178.524 -0.534 RESID 36 (L): CA 55.090 55.090 55.828 -0.738 RESID 36 (L): CB 42.270 42.270 41.092 1.178 RESID 36 (L): H 7.450 7.450 7.927 -0.477 RESID 37 (Q): N 121.190 121.190 120.448 0.742 RESID 37 (Q): HA 3.850 3.850 4.043 -0.193 RESID 37 (Q): C 178.240 178.240 177.658 0.582 RESID 37 (Q): CA 60.280 60.280 59.108 1.173 RESID 37 (Q): CB 27.980 27.980 28.233 -0.253 RESID 37 (Q): H 7.310 7.310 8.226 -0.916 RESID 38 (K): N 119.590 119.590 118.172 1.418 RESID 38 (K): HA 3.860 3.860 4.184 -0.324 RESID 38 (K): C 178.090 178.090 178.458 -0.368 RESID 38 (K): CA 59.400 59.400 58.127 1.273 RESID 38 (K): CB 31.700 31.700 32.755 -1.055 RESID 38 (K): H 8.500 8.500 7.450 1.050 RESID 39 (E): N 116.720 116.720 117.887 -1.167 RESID 39 (E): HA 3.920 3.920 4.040 -0.120 RESID 39 (E): C 176.580 176.580 177.687 -1.107 RESID 39 (E): CA 58.250 58.250 58.574 -0.324 RESID 39 (E): CB 30.480 30.480 30.065 0.415 RESID 39 (E): H 8.290 8.290 7.897 0.393 RESID 40 (H): N 112.640 112.640 114.373 -1.733 RESID 40 (H): HA 4.710 4.710 4.728 -0.018 RESID 40 (H): C 176.970 176.970 175.624 1.346 RESID 40 (H): CA 56.630 56.630 56.234 0.396 RESID 40 (H): CB 32.970 32.970 31.962 1.008 RESID 40 (H): H 7.640 7.640 7.520 0.120 RESID 41 (G): N 108.210 108.210 108.195 0.015 RESID 41 (G): C 174.560 174.560 174.151 0.409 RESID 41 (G): CA 47.180 47.180 45.145 2.035 RESID 41 (G): H 8.100 8.100 8.058 0.042 RESID 42 (L): N 117.300 117.300 121.509 -4.209 RESID 42 (L): HA 4.310 4.310 4.432 -0.122 RESID 42 (L): C 177.790 177.790 177.430 0.360 RESID 42 (L): CA 54.410 54.410 54.970 -0.560 RESID 42 (L): CB 42.820 42.820 42.462 0.358 RESID 42 (L): H 6.850 6.850 7.755 -0.905 RESID 43 (G): N 109.450 109.450 109.558 -0.108 RESID 43 (G): C 173.630 173.630 175.075 -1.445 RESID 43 (G): CA 44.340 44.340 44.402 -0.062 RESID 43 (G): H 8.690 8.690 8.351 0.339 RESID 44 (K): N 123.130 123.130 120.514 2.616 RESID 44 (K): HA 3.180 3.180 3.401 -0.221 RESID 44 (K): C 177.960 177.960 179.013 -1.053 RESID 44 (K): CA 60.450 60.450 59.702 0.748 RESID 44 (K): CB 30.950 30.950 32.066 -1.116 RESID 44 (K): H 8.320 8.320 8.650 -0.330 RESID 45 (A): N 119.150 119.150 122.065 -2.915 RESID 45 (A): HA 3.970 3.970 4.118 -0.148 RESID 45 (A): C 180.320 180.320 179.605 0.715 RESID 45 (A): CA 54.980 54.980 54.748 0.232 RESID 45 (A): CB 17.380 17.380 17.917 -0.537 RESID 45 (A): H 8.360 8.360 8.257 0.103 RESID 46 (A): N 120.560 120.560 121.927 -1.367 RESID 46 (A): HA 4.030 4.030 4.095 -0.065 RESID 46 (A): C 180.760 180.760 180.174 0.586 RESID 46 (A): CA 54.530 54.530 54.773 -0.243 RESID 46 (A): CB 18.070 18.070 18.201 -0.131 RESID 46 (A): H 7.530 7.530 8.290 -0.760 RESID 47 (V): N 120.280 120.280 118.792 1.488 RESID 47 (V): HA 3.380 3.380 3.539 -0.159 RESID 47 (V): C 176.860 176.860 177.946 -1.086 RESID 47 (V): CA 66.720 66.720 66.595 0.125 RESID 47 (V): CB 31.420 31.420 31.942 -0.521 RESID 47 (V): H 7.910 7.910 7.902 0.008 RESID 48 (V): N 119.370 119.370 119.688 -0.318 RESID 48 (V): HA 3.350 3.350 3.459 -0.109 RESID 48 (V): C 178.200 178.200 177.758 0.442 RESID 48 (V): CA 66.860 66.860 67.046 -0.186 RESID 48 (V): CB 31.980 31.980 31.356 0.624 RESID 48 (V): H 8.240 8.240 7.871 0.369 RESID 49 (K): N 117.640 117.640 118.989 -1.349 RESID 49 (K): HA 4.080 4.080 4.004 0.076 RESID 49 (K): C 178.920 178.920 178.895 0.025 RESID 49 (K): CA 58.990 58.990 59.562 -0.572 RESID 49 (K): CB 32.520 32.520 32.166 0.354 RESID 49 (K): H 7.830 7.830 8.227 -0.397 RESID 50 (A): N 120.810 120.810 122.935 -2.125 RESID 50 (A): HA 4.060 4.060 4.119 -0.059 RESID 50 (A): C 179.390 179.390 179.617 -0.227 RESID 50 (A): CA 54.800 54.800 54.867 -0.067 RESID 50 (A): CB 19.000 19.000 18.058 0.942 RESID 50 (A): H 7.920 7.920 7.732 0.188 RESID 51 (L): N 118.510 118.510 119.392 -0.882 RESID 51 (L): HA 3.560 3.560 3.631 -0.071 RESID 51 (L): C 177.800 177.800 178.776 -0.976 RESID 51 (L): CA 58.210 58.210 58.110 0.100 RESID 51 (L): CB 40.290 40.290 41.107 -0.817 RESID 51 (L): H 8.210 8.210 8.247 -0.037 RESID 52 (D): N 116.940 116.940 118.331 -1.391 RESID 52 (D): HA 4.520 4.520 4.522 -0.002 RESID 52 (D): C 178.800 178.800 178.966 -0.166 RESID 52 (D): CA 57.400 57.400 56.987 0.413 RESID 52 (D): CB 40.910 40.910 40.217 0.693 RESID 52 (D): H 7.710 7.710 7.791 -0.081 RESID 53 (Q): N 120.360 120.360 120.988 -0.628 RESID 53 (Q): HA 3.980 3.980 4.080 -0.100 RESID 53 (Q): C 178.310 178.310 178.370 -0.060 RESID 53 (Q): CA 59.370 59.370 58.458 0.912 RESID 53 (Q): CB 28.340 28.340 28.313 0.027 RESID 53 (Q): H 8.200 8.200 8.006 0.194 RESID 54 (L): N 118.990 118.990 119.249 -0.259 RESID 54 (L): HA 3.980 3.980 4.099 -0.119 RESID 54 (L): C 179.660 179.660 178.997 0.663 RESID 54 (L): CA 57.750 57.750 57.610 0.140 RESID 54 (L): CB 43.440 43.440 41.688 1.752 RESID 54 (L): H 8.500 8.500 8.408 0.092 RESID 55 (A): N 122.270 122.270 121.522 0.748 RESID 55 (A): HA 4.370 4.370 4.388 -0.018 RESID 55 (A): C 181.940 181.940 179.995 1.945 RESID 55 (A): CA 54.710 54.710 54.507 0.203 RESID 55 (A): CB 17.590 17.590 18.669 -1.079 RESID 55 (A): H 8.350 8.350 7.763 0.587 RESID 56 (Q): N 122.320 122.320 117.298 5.022 RESID 56 (Q): HA 4.070 4.070 4.065 0.005 RESID 56 (Q): C 178.840 178.840 178.449 0.391 RESID 56 (Q): CA 59.180 59.180 58.061 1.119 RESID 56 (Q): CB 28.050 28.050 28.966 -0.916 RESID 56 (Q): H 8.610 8.610 8.104 0.506 RESID 57 (E): N 115.890 115.890 117.409 -1.519 RESID 57 (E): HA 4.220 4.220 4.182 0.038 RESID 57 (E): C 177.000 177.000 177.397 -0.397 RESID 57 (E): CA 56.680 56.680 56.962 -0.282 RESID 57 (E): CB 30.790 30.790 30.137 0.653 RESID 57 (E): H 8.060 8.060 7.869 0.191 RESID 58 (G): N 107.440 107.440 106.037 1.403 RESID 58 (G): C 174.340 174.340 175.155 -0.815 RESID 58 (G): CA 45.580 45.580 45.335 0.245 RESID 58 (G): H 7.920 7.920 7.989 -0.069 RESID 59 (K): N 118.190 118.190 118.853 -0.663 RESID 59 (K): HA 4.160 4.160 4.398 -0.238 RESID 59 (K): C 176.150 176.150 176.032 0.118 RESID 59 (K): CA 57.790 57.790 56.877 0.913 RESID 59 (K): CB 34.180 34.180 33.541 0.639 RESID 59 (K): H 8.170 8.170 8.468 -0.298 RESID 60 (I): N 107.860 107.860 113.146 -5.286 RESID 60 (I): HA 4.570 4.570 4.726 -0.156 RESID 60 (I): C 172.900 172.900 174.211 -1.311 RESID 60 (I): CA 58.540 58.540 59.201 -0.661 RESID 60 (I): CB 40.910 40.910 41.872 -0.962 RESID 60 (I): H 7.140 7.140 7.339 -0.199 RESID 61 (K): N 119.750 119.750 121.650 -1.900 RESID 61 (K): HA 4.410 4.410 4.575 -0.165 RESID 61 (K): C 173.930 173.930 174.577 -0.647 RESID 61 (K): CA 54.260 54.260 54.668 -0.408 RESID 61 (K): CB 34.670 34.670 35.313 -0.644 RESID 61 (K): H 8.670 8.670 8.378 0.292 RESID 62 (E): N 117.580 117.580 119.282 -1.702 RESID 62 (E): HA 5.140 5.140 5.052 0.088 RESID 62 (E): C 175.630 175.630 175.061 0.569 RESID 62 (E): CA 53.580 53.580 54.221 -0.641 RESID 62 (E): CB 33.910 33.910 33.248 0.662 RESID 62 (E): H 8.130 8.130 8.170 -0.040 RESID 63 (K): N 122.890 122.890 122.366 0.524 RESID 63 (K): HA 4.550 4.550 4.470 0.080 RESID 63 (K): C 174.510 174.510 174.434 0.076 RESID 63 (K): CA 55.010 55.010 55.324 -0.314 RESID 63 (K): CB 36.280 36.280 35.729 0.551 RESID 63 (K): H 8.880 8.880 8.643 0.237 RESID 64 (T): N 117.560 117.560 122.557 -4.997 RESID 64 (T): HA 4.760 4.760 4.522 0.238 RESID 64 (T): C 173.870 173.870 173.768 0.102 RESID 64 (T): CA 62.120 62.120 62.964 -0.844 RESID 64 (T): CB 69.740 69.740 69.103 0.637 RESID 64 (T): H 8.410 8.410 8.217 0.193 RESID 65 (Y): N 127.630 127.630 128.297 -0.667 RESID 65 (Y): HA 4.710 4.710 4.491 0.219 RESID 65 (Y): C 175.780 175.780 176.114 -0.334 RESID 65 (Y): CA 56.530 56.530 57.168 -0.638 RESID 65 (Y): CB 39.220 39.220 37.781 1.439 RESID 65 (Y): H 8.770 8.770 9.069 -0.299 RESID 67 (K): N 120.220 120.220 124.065 -3.845 RESID 67 (K): HA 4.200 4.200 4.496 -0.296 RESID 67 (K): C 175.890 175.890 175.962 -0.072 RESID 67 (K): CA 56.300 56.300 55.999 0.301 RESID 67 (K): CB 32.180 32.180 33.524 -1.344 RESID 67 (K): H 8.110 8.110 8.568 -0.458 RESID 68 (Q): N 119.090 119.090 119.908 -0.818 RESID 68 (Q): HA 4.680 4.680 4.625 0.055 RESID 68 (Q): C 174.080 174.080 174.536 -0.456 RESID 68 (Q): CA 54.800 54.800 54.369 0.431 RESID 68 (Q): CB 31.590 31.590 31.353 0.237 RESID 68 (Q): H 7.920 7.920 7.656 0.264 RESID 69 (K): N 123.400 123.400 120.767 2.633 RESID 69 (K): HA 4.740 4.740 4.940 -0.200 RESID 69 (K): C 175.820 175.820 175.543 0.277 RESID 69 (K): CA 56.090 56.090 55.553 0.537 RESID 69 (K): CB 33.910 33.910 35.128 -1.218 RESID 69 (K): H 8.370 8.370 8.615 -0.245 RESID 70 (I): N 120.640 120.640 121.314 -0.674 RESID 70 (I): HA 4.560 4.560 4.746 -0.186 RESID 70 (I): C 173.330 173.330 174.404 -1.074 RESID 70 (I): CA 59.050 59.050 60.426 -1.376 RESID 70 (I): CB 40.680 40.680 41.112 -0.432 RESID 70 (I): H 8.780 8.780 8.824 -0.044 RESID 71 (Y): N 120.200 120.200 124.689 -4.489 RESID 71 (Y): HA 5.590 5.590 5.598 -0.008 RESID 71 (Y): C 175.840 175.840 175.177 0.663 RESID 71 (Y): CA 56.810 56.810 55.993 0.817 RESID 71 (Y): CB 42.520 42.520 41.937 0.583 RESID 71 (Y): H 8.810 8.810 9.314 -0.504 RESID 72 (F): N 113.950 113.950 116.451 -2.501 RESID 72 (F): HA 5.000 5.000 5.195 -0.195 RESID 72 (F): C 172.950 172.950 173.512 -0.562 RESID 72 (F): CA 55.710 55.710 55.938 -0.228 RESID 72 (F): CB 40.050 40.050 42.099 -2.049 RESID 72 (F): H 8.470 8.470 8.724 -0.254 RESID 73 (A): N 123.890 123.890 123.747 0.143 RESID 73 (A): HA 4.540 4.540 4.206 0.334 RESID 73 (A): C 176.090 176.090 176.536 -0.446 RESID 73 (A): CA 51.470 51.470 52.198 -0.728 RESID 73 (A): CB 19.980 19.980 19.454 0.526 RESID 73 (A): H 8.850 8.850 8.877 -0.027 N HA C CA CB H RESID 14 (G): -1.911 ----- -0.068 0.457 ----- -0.725 RESID 15 (I): -0.456 -0.079 0.858 -0.594 1.002 0.006 RESID 16 (I): 0.456 -0.358 -1.348 0.054 -0.002 -0.219 RESID 17 (L): -0.489 -0.115 -0.490 0.002 0.126 0.305 RESID 18 (R): -2.272 0.154 -0.216 -0.160 -0.350 -0.396 RESID 19 (Y): -1.641 0.152 -0.428 0.063 0.136 -0.303 RESID 20 (L): -0.993 0.054 1.642 0.793 -0.117 -0.069 RESID 21 (Q): 0.811 -0.177 -0.324 0.089 -0.493 0.379 RESID 22 (E): -0.361 -0.092 0.534 0.018 -0.016 0.108 RESID 23 (Q): -1.643 -0.306 0.502 0.478 1.170 0.341 RESID 24 (N): -2.176 0.171 -0.604 -0.299 0.246 -0.221 RESID 25 (R): -3.667 0.049 -0.695 0.820 -0.630 -0.585 RESID 26 (P): ----- 0.472 ----- -1.040 0.588 ----- RESID 27 (Y): -4.255 0.359 0.089 0.780 3.202 0.033 RESID 28 (S): -1.294 0.239 -1.004 -0.819 0.173 0.319 RESID 29 (A): -1.010 -0.184 -0.426 -0.030 0.269 0.914 RESID 30 (Q): -0.884 -0.170 -0.384 0.145 -0.728 0.148 RESID 31 (D): -1.166 0.073 -0.938 -0.472 0.261 -0.289 RESID 32 (V): 0.399 -0.315 -0.952 1.524 -0.853 -0.112 RESID 33 (F): -4.129 0.018 0.141 -0.922 -0.259 0.465 RESID 34 (G): -0.058 ----- 0.332 -0.437 ----- 0.083 RESID 35 (N): -0.767 -0.030 -0.458 -0.674 -0.613 0.614 RESID 36 (L): -1.833 0.142 -0.534 -0.738 1.178 -0.477 RESID 37 (Q): 0.742 -0.193 0.582 1.173 -0.253 -0.916 RESID 38 (K): 1.418 -0.324 -0.368 1.273 -1.055 1.050 RESID 39 (E): -1.167 -0.120 -1.107 -0.324 0.415 0.393 RESID 40 (H): -1.733 -0.018 1.346 0.396 1.008 0.120 RESID 41 (G): 0.015 ----- 0.409 2.035 ----- 0.042 RESID 42 (L): -4.209 -0.122 0.360 -0.560 0.358 -0.905 RESID 43 (G): -0.108 ----- -1.445 -0.062 ----- 0.339 RESID 44 (K): 2.616 -0.221 -1.053 0.748 -1.116 -0.330 RESID 45 (A): -2.915 -0.148 0.715 0.232 -0.537 0.103 RESID 46 (A): -1.367 -0.065 0.586 -0.243 -0.131 -0.760 RESID 47 (V): 1.488 -0.159 -1.086 0.125 -0.521 0.008 RESID 48 (V): -0.318 -0.109 0.442 -0.186 0.624 0.369 RESID 49 (K): -1.349 0.076 0.025 -0.572 0.354 -0.397 RESID 50 (A): -2.125 -0.059 -0.227 -0.067 0.942 0.188 RESID 51 (L): -0.882 -0.071 -0.976 0.100 -0.817 -0.037 RESID 52 (D): -1.391 -0.002 -0.166 0.413 0.693 -0.081 RESID 53 (Q): -0.628 -0.100 -0.060 0.912 0.027 0.194 RESID 54 (L): -0.259 -0.119 0.663 0.140 1.752 0.092 RESID 55 (A): 0.748 -0.018 1.945 0.203 -1.079 0.587 RESID 56 (Q): 5.022 0.005 0.391 1.119 -0.916 0.506 RESID 57 (E): -1.519 0.038 -0.397 -0.282 0.653 0.191 RESID 58 (G): 1.403 ----- -0.815 0.245 ----- -0.069 RESID 59 (K): -0.663 -0.238 0.118 0.913 0.639 -0.298 RESID 60 (I): -5.286 -0.156 -1.311 -0.661 -0.962 -0.199 RESID 61 (K): -1.900 -0.165 -0.647 -0.408 -0.644 0.292 RESID 62 (E): -1.702 0.088 0.569 -0.641 0.662 -0.040 RESID 63 (K): 0.524 0.080 0.076 -0.314 0.551 0.237 RESID 64 (T): -4.997 0.238 0.102 -0.844 0.637 0.193 RESID 65 (Y): -0.667 0.219 -0.334 -0.638 1.439 -0.299 RESID 67 (K): -3.845 -0.296 -0.072 0.301 -1.344 -0.458 RESID 68 (Q): -0.818 0.055 -0.456 0.431 0.237 0.264 RESID 69 (K): 2.633 -0.200 0.277 0.537 -1.218 -0.245 RESID 70 (I): -0.674 -0.186 -1.074 -1.376 -0.432 -0.044 RESID 71 (Y): -4.489 -0.008 0.663 0.817 0.583 -0.504 RESID 72 (F): -2.501 -0.195 -0.562 -0.228 -2.049 -0.254 RESID 73 (A): 0.143 0.334 -0.446 -0.728 0.526 -0.027 DATA CS_STAT_INFO N RMS: 2.168 ppm Count: 58 Average Difference: 1.036 +/- 1.920 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 65 Average Difference: 0.017 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.750 ppm Count: 59 Average Difference: 0.160 +/- 0.739 ppm DATA CS_STAT_INFO CA RMS: 0.682 ppm Count: 60 Average Difference: -0.065 +/- 0.685 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 55 Average Difference: -0.050 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 58 Average Difference: 0.006 +/- 0.404 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.162 -0.202 RESID 13 (P): C 177.740 177.740 179.040 -1.300 RESID 13 (P): CA 66.980 66.980 66.134 0.846 RESID 13 (P): CB 30.420 30.420 30.972 -0.552 RESID 14 (G): N 103.910 103.910 105.808 -1.898 RESID 14 (G): C 176.450 176.450 176.527 -0.077 RESID 14 (G): CA 47.200 47.200 46.735 0.465 RESID 14 (G): H 7.620 7.620 8.340 -0.720 RESID 15 (I): N 122.900 122.900 123.373 -0.473 RESID 15 (I): HA 3.470 3.470 3.547 -0.077 RESID 15 (I): C 178.810 178.810 177.933 0.877 RESID 15 (I): CA 64.740 64.740 65.328 -0.588 RESID 15 (I): CB 38.780 38.780 37.757 1.023 RESID 15 (I): H 7.660 7.660 7.713 -0.053 RESID 16 (I): N 120.300 120.300 119.910 0.390 RESID 16 (I): HA 3.330 3.330 3.653 -0.323 RESID 16 (I): C 176.680 176.680 178.002 -1.322 RESID 16 (I): CA 65.450 65.450 65.489 -0.039 RESID 16 (I): CB 37.870 37.870 37.793 0.077 RESID 16 (I): H 8.130 8.130 8.476 -0.346 RESID 17 (L): N 120.680 120.680 120.991 -0.311 RESID 17 (L): HA 3.860 3.860 3.967 -0.107 RESID 17 (L): C 177.830 177.830 178.337 -0.507 RESID 17 (L): CA 58.560 58.560 58.556 0.005 RESID 17 (L): CB 41.640 41.640 41.524 0.116 RESID 17 (L): H 8.560 8.560 8.218 0.342 RESID 18 (R): N 116.160 116.160 118.397 -2.237 RESID 18 (R): HA 4.080 4.080 3.925 0.155 RESID 18 (R): C 178.250 178.250 178.476 -0.226 RESID 18 (R): CA 59.320 59.320 59.460 -0.140 RESID 18 (R): CB 29.590 29.590 29.941 -0.351 RESID 18 (R): H 7.580 7.580 7.970 -0.390 RESID 19 (Y): N 119.280 119.280 120.974 -1.694 RESID 19 (Y): HA 4.350 4.350 4.223 0.127 RESID 19 (Y): C 177.480 177.480 177.949 -0.469 RESID 19 (Y): CA 61.560 61.560 61.405 0.155 RESID 19 (Y): CB 38.400 38.400 38.292 0.108 RESID 19 (Y): H 7.820 7.820 8.136 -0.316 RESID 20 (L): N 117.650 117.650 118.662 -1.012 RESID 20 (L): HA 3.920 3.920 3.870 0.050 RESID 20 (L): C 181.270 181.270 179.604 1.666 RESID 20 (L): CA 58.350 58.350 57.652 0.698 RESID 20 (L): CB 41.630 41.630 41.694 -0.063 RESID 20 (L): H 8.610 8.610 8.674 -0.064 RESID 21 (Q): N 119.530 119.530 118.650 0.880 RESID 21 (Q): HA 3.920 3.920 4.095 -0.175 RESID 21 (Q): C 177.950 177.950 178.250 -0.300 RESID 21 (Q): CA 58.840 58.840 58.631 0.209 RESID 21 (Q): CB 28.400 28.400 28.893 -0.493 RESID 21 (Q): H 8.630 8.630 8.116 0.514 RESID 22 (E): N 118.500 118.500 118.879 -0.379 RESID 22 (E): HA 4.010 4.010 4.096 -0.086 RESID 22 (E): C 178.790 178.790 178.212 0.578 RESID 22 (E): CA 58.630 58.630 58.646 -0.016 RESID 22 (E): CB 29.870 29.870 29.878 -0.008 RESID 22 (E): H 8.260 8.260 8.113 0.147 RESID 23 (Q): N 115.130 115.130 116.531 -1.401 RESID 23 (Q): HA 3.970 3.970 4.246 -0.276 RESID 23 (Q): C 177.150 177.150 176.502 0.648 RESID 23 (Q): CA 56.500 56.500 56.270 0.230 RESID 23 (Q): CB 30.350 30.350 29.367 0.983 RESID 23 (Q): H 8.110 8.110 7.798 0.312 RESID 24 (N): N 113.770 113.770 113.708 0.062 RESID 24 (N): HA 4.550 4.550 4.328 0.222 RESID 24 (N): C 173.280 173.280 174.112 -0.832 RESID 24 (N): CA 53.860 53.860 54.431 -0.571 RESID 24 (N): CB 37.840 37.840 37.222 0.618 RESID 24 (N): H 8.000 8.000 8.281 -0.281 RESID 25 (R): N 113.220 113.220 117.829 -4.609 RESID 25 (R): HA 4.730 4.730 4.726 0.004 RESID 25 (R): C 172.740 172.740 173.506 -0.766 RESID 25 (R): CA 53.390 53.390 52.551 0.839 RESID 25 (R): CB 31.500 31.500 31.893 -0.393 RESID 25 (R): H 7.100 7.100 7.687 -0.587 RESID 26 (P): HA 5.300 5.300 4.715 0.585 RESID 26 (P): CA 61.330 61.330 62.389 -1.059 RESID 26 (P): CB 32.690 32.690 32.153 0.537 RESID 27 (Y): N 118.560 118.560 122.201 -3.641 RESID 27 (Y): HA 5.160 5.160 4.777 0.383 RESID 27 (Y): C 175.960 175.960 175.822 0.138 RESID 27 (Y): CA 57.620 57.620 56.852 0.768 RESID 27 (Y): CB 45.830 45.830 42.587 3.243 RESID 27 (Y): H 9.040 9.040 8.915 0.125 RESID 28 (S): N 117.540 117.540 118.887 -1.347 RESID 28 (S): HA 5.290 5.290 4.949 0.341 RESID 28 (S): C 175.120 175.120 176.090 -0.970 RESID 28 (S): CA 56.790 56.790 57.657 -0.867 RESID 28 (S): CB 65.290 65.290 65.071 0.219 RESID 28 (S): H 9.590 9.590 9.254 0.336 RESID 29 (A): N 122.480 122.480 123.225 -0.745 RESID 29 (A): HA 3.890 3.890 4.111 -0.221 RESID 29 (A): C 179.570 179.570 180.025 -0.455 RESID 29 (A): CA 55.690 55.690 55.657 0.032 RESID 29 (A): CB 18.940 18.940 18.719 0.221 RESID 29 (A): H 9.830 9.830 8.910 0.920 RESID 30 (Q): N 116.680 116.680 117.455 -0.775 RESID 30 (Q): HA 4.000 4.000 4.211 -0.211 RESID 30 (Q): C 178.110 178.110 178.377 -0.267 RESID 30 (Q): CA 59.020 59.020 58.805 0.215 RESID 30 (Q): CB 27.910 27.910 28.706 -0.796 RESID 30 (Q): H 8.580 8.580 8.418 0.162 RESID 31 (D): N 120.540 120.540 121.780 -1.240 RESID 31 (D): HA 4.570 4.570 4.493 0.077 RESID 31 (D): C 178.000 178.000 178.935 -0.935 RESID 31 (D): CA 57.070 57.070 57.574 -0.504 RESID 31 (D): CB 41.010 41.010 40.742 0.268 RESID 31 (D): H 7.950 7.950 8.248 -0.298 RESID 32 (V): N 120.050 120.050 119.533 0.517 RESID 32 (V): HA 3.110 3.110 3.494 -0.384 RESID 32 (V): C 176.700 176.700 177.714 -1.014 RESID 32 (V): CA 67.680 67.680 66.142 1.538 RESID 32 (V): CB 31.010 31.010 31.829 -0.819 RESID 32 (V): H 8.220 8.220 8.263 -0.043 RESID 33 (F): N 116.980 116.980 121.422 -4.442 RESID 33 (F): HA 4.130 4.130 4.146 -0.016 RESID 33 (F): C 177.340 177.340 177.135 0.205 RESID 33 (F): CA 60.180 60.180 60.778 -0.598 RESID 33 (F): CB 38.420 38.420 38.565 -0.145 RESID 33 (F): H 8.290 8.290 7.598 0.692 RESID 34 (G): N 105.970 105.970 105.907 0.063 RESID 34 (G): C 176.440 176.440 176.077 0.363 RESID 34 (G): CA 46.760 46.760 47.136 -0.376 RESID 34 (G): H 8.560 8.560 8.580 -0.020 RESID 35 (N): N 119.330 119.330 120.065 -0.735 RESID 35 (N): HA 4.500 4.500 4.483 0.017 RESID 35 (N): C 177.080 177.080 177.202 -0.122 RESID 35 (N): CA 54.580 54.580 55.247 -0.667 RESID 35 (N): CB 37.710 37.710 38.412 -0.702 RESID 35 (N): H 8.270 8.270 7.946 0.324 RESID 36 (L): N 117.960 117.960 119.654 -1.694 RESID 36 (L): HA 4.480 4.480 4.282 0.198 RESID 36 (L): C 177.990 177.990 178.352 -0.362 RESID 36 (L): CA 55.090 55.090 55.758 -0.668 RESID 36 (L): CB 42.270 42.270 41.159 1.111 RESID 36 (L): H 7.450 7.450 7.947 -0.497 RESID 37 (Q): N 121.190 121.190 120.795 0.395 RESID 37 (Q): HA 3.850 3.850 4.097 -0.247 RESID 37 (Q): C 178.240 178.240 177.703 0.537 RESID 37 (Q): CA 60.280 60.280 59.436 0.844 RESID 37 (Q): CB 27.980 27.980 28.355 -0.375 RESID 37 (Q): H 7.310 7.310 8.167 -0.857 RESID 38 (K): N 119.590 119.590 117.294 2.296 RESID 38 (K): HA 3.860 3.860 4.141 -0.281 RESID 38 (K): C 178.090 178.090 177.887 0.203 RESID 38 (K): CA 59.400 59.400 57.871 1.529 RESID 38 (K): CB 31.700 31.700 32.352 -0.652 RESID 38 (K): H 8.500 8.500 7.597 0.903 RESID 39 (E): N 116.720 116.720 118.737 -2.017 RESID 39 (E): HA 3.920 3.920 4.115 -0.195 RESID 39 (E): C 176.580 176.580 177.614 -1.034 RESID 39 (E): CA 58.250 58.250 58.434 -0.184 RESID 39 (E): CB 30.480 30.480 29.891 0.589 RESID 39 (E): H 8.290 8.290 7.873 0.417 RESID 40 (H): N 112.640 112.640 114.224 -1.584 RESID 40 (H): HA 4.710 4.710 4.767 -0.057 RESID 40 (H): C 176.970 176.970 175.490 1.480 RESID 40 (H): CA 56.630 56.630 56.403 0.227 RESID 40 (H): CB 32.970 32.970 32.017 0.954 RESID 40 (H): H 7.640 7.640 7.517 0.123 RESID 41 (G): N 108.210 108.210 108.060 0.150 RESID 41 (G): C 174.560 174.560 174.120 0.440 RESID 41 (G): CA 47.180 47.180 45.104 2.076 RESID 41 (G): H 8.100 8.100 8.079 0.021 RESID 42 (L): N 117.300 117.300 121.610 -4.310 RESID 42 (L): HA 4.310 4.310 4.433 -0.123 RESID 42 (L): C 177.790 177.790 177.503 0.287 RESID 42 (L): CA 54.410 54.410 54.932 -0.522 RESID 42 (L): CB 42.820 42.820 42.495 0.325 RESID 42 (L): H 6.850 6.850 7.767 -0.917 RESID 43 (G): N 109.450 109.450 109.305 0.145 RESID 43 (G): C 173.630 173.630 174.598 -0.968 RESID 43 (G): CA 44.340 44.340 44.531 -0.190 RESID 43 (G): H 8.690 8.690 8.334 0.356 RESID 44 (K): N 123.130 123.130 121.206 1.924 RESID 44 (K): HA 3.180 3.180 3.125 0.055 RESID 44 (K): C 177.960 177.960 178.503 -0.543 RESID 44 (K): CA 60.450 60.450 58.988 1.462 RESID 44 (K): CB 30.950 30.950 31.812 -0.862 RESID 44 (K): H 8.320 8.320 8.617 -0.297 RESID 45 (A): N 119.150 119.150 121.442 -2.292 RESID 45 (A): HA 3.970 3.970 4.079 -0.109 RESID 45 (A): C 180.320 180.320 179.437 0.883 RESID 45 (A): CA 54.980 54.980 54.678 0.302 RESID 45 (A): CB 17.380 17.380 17.836 -0.456 RESID 45 (A): H 8.360 8.360 8.321 0.039 RESID 46 (A): N 120.560 120.560 121.913 -1.353 RESID 46 (A): HA 4.030 4.030 4.097 -0.067 RESID 46 (A): C 180.760 180.760 180.118 0.642 RESID 46 (A): CA 54.530 54.530 54.706 -0.176 RESID 46 (A): CB 18.070 18.070 18.200 -0.130 RESID 46 (A): H 7.530 7.530 8.157 -0.627 RESID 47 (V): N 120.280 120.280 119.032 1.248 RESID 47 (V): HA 3.380 3.380 3.514 -0.134 RESID 47 (V): C 176.860 176.860 177.941 -1.081 RESID 47 (V): CA 66.720 66.720 66.627 0.093 RESID 47 (V): CB 31.420 31.420 31.898 -0.478 RESID 47 (V): H 7.910 7.910 8.020 -0.110 RESID 48 (V): N 119.370 119.370 119.694 -0.324 RESID 48 (V): HA 3.350 3.350 3.443 -0.093 RESID 48 (V): C 178.200 178.200 177.726 0.474 RESID 48 (V): CA 66.860 66.860 67.071 -0.211 RESID 48 (V): CB 31.980 31.980 31.336 0.644 RESID 48 (V): H 8.240 8.240 8.146 0.094 RESID 49 (K): N 117.640 117.640 119.020 -1.380 RESID 49 (K): HA 4.080 4.080 3.988 0.092 RESID 49 (K): C 178.920 178.920 178.918 0.002 RESID 49 (K): CA 58.990 58.990 59.544 -0.554 RESID 49 (K): CB 32.520 32.520 32.161 0.359 RESID 49 (K): H 7.830 7.830 8.082 -0.252 RESID 50 (A): N 120.810 120.810 122.888 -2.078 RESID 50 (A): HA 4.060 4.060 4.104 -0.044 RESID 50 (A): C 179.390 179.390 179.638 -0.248 RESID 50 (A): CA 54.800 54.800 54.877 -0.077 RESID 50 (A): CB 19.000 19.000 18.059 0.941 RESID 50 (A): H 7.920 7.920 7.797 0.123 RESID 51 (L): N 118.510 118.510 119.355 -0.845 RESID 51 (L): HA 3.560 3.560 3.630 -0.070 RESID 51 (L): C 177.800 177.800 178.715 -0.915 RESID 51 (L): CA 58.210 58.210 58.098 0.112 RESID 51 (L): CB 40.290 40.290 41.088 -0.798 RESID 51 (L): H 8.210 8.210 8.220 -0.010 RESID 52 (D): N 116.940 116.940 118.204 -1.264 RESID 52 (D): HA 4.520 4.520 4.514 0.006 RESID 52 (D): C 178.800 178.800 178.977 -0.177 RESID 52 (D): CA 57.400 57.400 57.133 0.268 RESID 52 (D): CB 40.910 40.910 40.153 0.757 RESID 52 (D): H 7.710 7.710 7.841 -0.131 RESID 53 (Q): N 120.360 120.360 120.629 -0.269 RESID 53 (Q): HA 3.980 3.980 4.123 -0.143 RESID 53 (Q): C 178.310 178.310 178.393 -0.083 RESID 53 (Q): CA 59.370 59.370 58.462 0.909 RESID 53 (Q): CB 28.340 28.340 28.330 0.010 RESID 53 (Q): H 8.200 8.200 7.940 0.260 RESID 54 (L): N 118.990 118.990 119.585 -0.595 RESID 54 (L): HA 3.980 3.980 4.003 -0.023 RESID 54 (L): C 179.660 179.660 178.930 0.730 RESID 54 (L): CA 57.750 57.750 57.783 -0.034 RESID 54 (L): CB 43.440 43.440 41.637 1.803 RESID 54 (L): H 8.500 8.500 8.374 0.126 RESID 55 (A): N 122.270 122.270 120.910 1.360 RESID 55 (A): HA 4.370 4.370 4.338 0.032 RESID 55 (A): C 181.940 181.940 179.777 2.163 RESID 55 (A): CA 54.710 54.710 54.494 0.216 RESID 55 (A): CB 17.590 17.590 18.540 -0.950 RESID 55 (A): H 8.350 8.350 8.041 0.309 RESID 56 (Q): N 122.320 122.320 118.423 3.897 RESID 56 (Q): HA 4.070 4.070 4.122 -0.052 RESID 56 (Q): C 178.840 178.840 178.172 0.668 RESID 56 (Q): CA 59.180 59.180 58.063 1.117 RESID 56 (Q): CB 28.050 28.050 28.705 -0.655 RESID 56 (Q): H 8.610 8.610 8.004 0.606 RESID 57 (E): N 115.890 115.890 116.165 -0.275 RESID 57 (E): HA 4.220 4.220 4.258 -0.038 RESID 57 (E): C 177.000 177.000 177.045 -0.045 RESID 57 (E): CA 56.680 56.680 56.528 0.152 RESID 57 (E): CB 30.790 30.790 30.277 0.513 RESID 57 (E): H 8.060 8.060 7.840 0.220 RESID 58 (G): N 107.440 107.440 106.515 0.925 RESID 58 (G): C 174.340 174.340 175.291 -0.951 RESID 58 (G): CA 45.580 45.580 45.514 0.066 RESID 58 (G): H 7.920 7.920 7.896 0.024 RESID 59 (K): N 118.190 118.190 118.968 -0.778 RESID 59 (K): HA 4.160 4.160 4.387 -0.227 RESID 59 (K): C 176.150 176.150 176.322 -0.172 RESID 59 (K): CA 57.790 57.790 57.033 0.757 RESID 59 (K): CB 34.180 34.180 33.343 0.837 RESID 59 (K): H 8.170 8.170 8.587 -0.417 RESID 60 (I): N 107.860 107.860 112.964 -5.104 RESID 60 (I): HA 4.570 4.570 4.481 0.089 RESID 60 (I): C 172.900 172.900 174.100 -1.200 RESID 60 (I): CA 58.540 58.540 59.283 -0.743 RESID 60 (I): CB 40.910 40.910 41.668 -0.758 RESID 60 (I): H 7.140 7.140 7.263 -0.123 RESID 61 (K): N 119.750 119.750 120.606 -0.856 RESID 61 (K): HA 4.410 4.410 4.530 -0.120 RESID 61 (K): C 173.930 173.930 174.569 -0.639 RESID 61 (K): CA 54.260 54.260 54.762 -0.502 RESID 61 (K): CB 34.670 34.670 35.067 -0.397 RESID 61 (K): H 8.670 8.670 8.396 0.274 RESID 62 (E): N 117.580 117.580 122.882 -5.302 RESID 62 (E): HA 5.140 5.140 5.003 0.137 RESID 62 (E): C 175.630 175.630 175.666 -0.036 RESID 62 (E): CA 53.580 53.580 54.547 -0.967 RESID 62 (E): CB 33.910 33.910 32.102 1.808 RESID 62 (E): H 8.130 8.130 8.474 -0.344 RESID 63 (K): N 122.890 122.890 125.650 -2.760 RESID 63 (K): HA 4.550 4.550 4.757 -0.207 RESID 63 (K): C 174.510 174.510 175.112 -0.602 RESID 63 (K): CA 55.010 55.010 54.609 0.401 RESID 63 (K): CB 36.280 36.280 36.529 -0.249 RESID 63 (K): H 8.880 8.880 8.982 -0.102 RESID 64 (T): N 117.560 117.560 117.726 -0.166 RESID 64 (T): HA 4.760 4.760 4.834 -0.074 RESID 64 (T): C 173.870 173.870 173.782 0.088 RESID 64 (T): CA 62.120 62.120 62.095 0.025 RESID 64 (T): CB 69.740 69.740 69.603 0.137 RESID 64 (T): H 8.410 8.410 8.479 -0.069 RESID 65 (Y): N 127.630 127.630 129.895 -2.265 RESID 65 (Y): HA 4.710 4.710 4.494 0.216 RESID 65 (Y): C 175.780 175.780 175.738 0.042 RESID 65 (Y): CA 56.530 56.530 56.454 0.076 RESID 65 (Y): CB 39.220 39.220 38.378 0.842 RESID 65 (Y): H 8.770 8.770 8.781 -0.011 RESID 67 (K): N 120.220 120.220 124.014 -3.794 RESID 67 (K): HA 4.200 4.200 4.424 -0.224 RESID 67 (K): C 175.890 175.890 176.064 -0.174 RESID 67 (K): CA 56.300 56.300 55.977 0.323 RESID 67 (K): CB 32.180 32.180 33.111 -0.931 RESID 67 (K): H 8.110 8.110 8.390 -0.280 RESID 68 (Q): N 119.090 119.090 119.356 -0.266 RESID 68 (Q): HA 4.680 4.680 4.728 -0.048 RESID 68 (Q): C 174.080 174.080 174.620 -0.540 RESID 68 (Q): CA 54.800 54.800 54.370 0.430 RESID 68 (Q): CB 31.590 31.590 31.407 0.183 RESID 68 (Q): H 7.920 7.920 7.764 0.156 RESID 69 (K): N 123.400 123.400 120.777 2.623 RESID 69 (K): HA 4.740 4.740 5.032 -0.292 RESID 69 (K): C 175.820 175.820 175.573 0.247 RESID 69 (K): CA 56.090 56.090 55.534 0.556 RESID 69 (K): CB 33.910 33.910 35.207 -1.297 RESID 69 (K): H 8.370 8.370 8.546 -0.176 RESID 70 (I): N 120.640 120.640 121.887 -1.247 RESID 70 (I): HA 4.560 4.560 4.654 -0.094 RESID 70 (I): C 173.330 173.330 174.158 -0.828 RESID 70 (I): CA 59.050 59.050 60.443 -1.393 RESID 70 (I): CB 40.680 40.680 41.145 -0.465 RESID 70 (I): H 8.780 8.780 8.835 -0.055 RESID 71 (Y): N 120.200 120.200 125.075 -4.875 RESID 71 (Y): HA 5.590 5.590 5.689 -0.099 RESID 71 (Y): C 175.840 175.840 175.219 0.621 RESID 71 (Y): CA 56.810 56.810 55.883 0.927 RESID 71 (Y): CB 42.520 42.520 41.718 0.802 RESID 71 (Y): H 8.810 8.810 9.291 -0.481 RESID 72 (F): N 113.950 113.950 117.120 -3.170 RESID 72 (F): HA 5.000 5.000 5.188 -0.188 RESID 72 (F): C 172.950 172.950 173.352 -0.402 RESID 72 (F): CA 55.710 55.710 56.025 -0.315 RESID 72 (F): CB 40.050 40.050 42.110 -2.060 RESID 72 (F): H 8.470 8.470 8.726 -0.256 RESID 73 (A): N 123.890 123.890 123.410 0.480 RESID 73 (A): HA 4.540 4.540 4.285 0.255 RESID 73 (A): C 176.090 176.090 176.241 -0.151 RESID 73 (A): CA 51.470 51.470 51.822 -0.352 RESID 73 (A): CB 19.980 19.980 19.963 0.017 RESID 73 (A): H 8.850 8.850 8.877 -0.027 N HA C CA CB H RESID 14 (G): -1.898 ----- -0.077 0.465 ----- -0.720 RESID 15 (I): -0.473 -0.077 0.877 -0.588 1.023 -0.053 RESID 16 (I): 0.390 -0.323 -1.322 -0.039 0.077 -0.346 RESID 17 (L): -0.311 -0.107 -0.507 0.005 0.116 0.342 RESID 18 (R): -2.237 0.155 -0.226 -0.140 -0.351 -0.390 RESID 19 (Y): -1.694 0.127 -0.469 0.155 0.108 -0.316 RESID 20 (L): -1.012 0.050 1.666 0.698 -0.063 -0.064 RESID 21 (Q): 0.880 -0.175 -0.300 0.209 -0.493 0.514 RESID 22 (E): -0.379 -0.086 0.578 -0.016 -0.008 0.147 RESID 23 (Q): -1.401 -0.276 0.648 0.230 0.983 0.312 RESID 24 (N): 0.062 0.222 -0.832 -0.571 0.618 -0.281 RESID 25 (R): -4.609 0.004 -0.766 0.839 -0.393 -0.587 RESID 26 (P): ----- 0.585 ----- -1.059 0.537 ----- RESID 27 (Y): -3.641 0.383 0.138 0.768 3.243 0.125 RESID 28 (S): -1.347 0.341 -0.970 -0.867 0.219 0.336 RESID 29 (A): -0.745 -0.221 -0.455 0.032 0.221 0.920 RESID 30 (Q): -0.775 -0.211 -0.267 0.215 -0.796 0.162 RESID 31 (D): -1.240 0.077 -0.935 -0.504 0.268 -0.298 RESID 32 (V): 0.517 -0.384 -1.014 1.538 -0.819 -0.043 RESID 33 (F): -4.442 -0.016 0.205 -0.598 -0.145 0.692 RESID 34 (G): 0.063 ----- 0.363 -0.376 ----- -0.020 RESID 35 (N): -0.735 0.017 -0.122 -0.667 -0.702 0.324 RESID 36 (L): -1.694 0.198 -0.362 -0.668 1.111 -0.497 RESID 37 (Q): 0.395 -0.247 0.537 0.844 -0.375 -0.857 RESID 38 (K): 2.296 -0.281 0.203 1.529 -0.652 0.903 RESID 39 (E): -2.017 -0.195 -1.034 -0.184 0.589 0.417 RESID 40 (H): -1.584 -0.057 1.480 0.227 0.954 0.123 RESID 41 (G): 0.150 ----- 0.440 2.076 ----- 0.021 RESID 42 (L): -4.310 -0.123 0.287 -0.522 0.325 -0.917 RESID 43 (G): 0.145 ----- -0.968 -0.190 ----- 0.356 RESID 44 (K): 1.924 0.055 -0.543 1.462 -0.862 -0.297 RESID 45 (A): -2.292 -0.109 0.883 0.302 -0.456 0.039 RESID 46 (A): -1.353 -0.067 0.642 -0.176 -0.130 -0.627 RESID 47 (V): 1.248 -0.134 -1.081 0.093 -0.478 -0.110 RESID 48 (V): -0.324 -0.093 0.474 -0.211 0.644 0.094 RESID 49 (K): -1.380 0.092 0.002 -0.554 0.359 -0.252 RESID 50 (A): -2.078 -0.044 -0.248 -0.077 0.941 0.123 RESID 51 (L): -0.845 -0.070 -0.915 0.112 -0.798 -0.010 RESID 52 (D): -1.264 0.006 -0.177 0.268 0.757 -0.131 RESID 53 (Q): -0.269 -0.143 -0.083 0.909 0.010 0.260 RESID 54 (L): -0.595 -0.023 0.730 -0.034 1.803 0.126 RESID 55 (A): 1.360 0.032 2.163 0.216 -0.950 0.309 RESID 56 (Q): 3.897 -0.052 0.668 1.117 -0.655 0.606 RESID 57 (E): -0.275 -0.038 -0.045 0.152 0.513 0.220 RESID 58 (G): 0.925 ----- -0.951 0.066 ----- 0.024 RESID 59 (K): -0.778 -0.227 -0.172 0.757 0.837 -0.417 RESID 60 (I): -5.104 0.089 -1.200 -0.743 -0.758 -0.123 RESID 61 (K): -0.856 -0.120 -0.639 -0.502 -0.397 0.274 RESID 62 (E): -5.302 0.137 -0.036 -0.967 1.808 -0.344 RESID 63 (K): -2.760 -0.207 -0.602 0.401 -0.249 -0.102 RESID 64 (T): -0.166 -0.074 0.088 0.025 0.137 -0.069 RESID 65 (Y): -2.265 0.216 0.042 0.076 0.842 -0.011 RESID 67 (K): -3.794 -0.224 -0.174 0.323 -0.931 -0.280 RESID 68 (Q): -0.266 -0.048 -0.540 0.430 0.183 0.156 RESID 69 (K): 2.623 -0.292 0.247 0.556 -1.297 -0.176 RESID 70 (I): -1.247 -0.094 -0.828 -1.393 -0.465 -0.055 RESID 71 (Y): -4.875 -0.099 0.621 0.927 0.802 -0.481 RESID 72 (F): -3.170 -0.188 -0.402 -0.315 -2.060 -0.256 RESID 73 (A): 0.480 0.255 -0.151 -0.352 0.017 -0.027 DATA CS_STAT_INFO N RMS: 2.172 ppm Count: 58 Average Difference: 1.042 +/- 1.922 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 65 Average Difference: 0.010 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.738 ppm Count: 59 Average Difference: 0.114 +/- 0.736 ppm DATA CS_STAT_INFO CA RMS: 0.685 ppm Count: 60 Average Difference: -0.109 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 55 Average Difference: -0.077 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 58 Average Difference: 0.021 +/- 0.385 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.168 -0.208 RESID 13 (P): C 177.740 177.740 179.067 -1.327 RESID 13 (P): CA 66.980 66.980 66.117 0.863 RESID 13 (P): CB 30.420 30.420 30.979 -0.559 RESID 14 (G): N 103.910 103.910 105.821 -1.911 RESID 14 (G): C 176.450 176.450 176.546 -0.096 RESID 14 (G): CA 47.200 47.200 46.760 0.441 RESID 14 (G): H 7.620 7.620 8.435 -0.815 RESID 15 (I): N 122.900 122.900 123.370 -0.470 RESID 15 (I): HA 3.470 3.470 3.573 -0.103 RESID 15 (I): C 178.810 178.810 178.014 0.796 RESID 15 (I): CA 64.740 64.740 65.346 -0.606 RESID 15 (I): CB 38.780 38.780 37.892 0.888 RESID 15 (I): H 7.660 7.660 7.708 -0.049 RESID 16 (I): N 120.300 120.300 119.843 0.457 RESID 16 (I): HA 3.330 3.330 3.699 -0.369 RESID 16 (I): C 176.680 176.680 177.971 -1.291 RESID 16 (I): CA 65.450 65.450 65.327 0.123 RESID 16 (I): CB 37.870 37.870 37.864 0.006 RESID 16 (I): H 8.130 8.130 8.383 -0.253 RESID 17 (L): N 120.680 120.680 121.275 -0.595 RESID 17 (L): HA 3.860 3.860 3.991 -0.131 RESID 17 (L): C 177.830 177.830 178.429 -0.599 RESID 17 (L): CA 58.560 58.560 58.470 0.090 RESID 17 (L): CB 41.640 41.640 41.586 0.054 RESID 17 (L): H 8.560 8.560 8.305 0.255 RESID 18 (R): N 116.160 116.160 118.815 -2.655 RESID 18 (R): HA 4.080 4.080 3.944 0.136 RESID 18 (R): C 178.250 178.250 178.229 0.021 RESID 18 (R): CA 59.320 59.320 59.575 -0.255 RESID 18 (R): CB 29.590 29.590 30.103 -0.513 RESID 18 (R): H 7.580 7.580 7.916 -0.336 RESID 19 (Y): N 119.280 119.280 121.304 -2.024 RESID 19 (Y): HA 4.350 4.350 4.174 0.176 RESID 19 (Y): C 177.480 177.480 177.799 -0.319 RESID 19 (Y): CA 61.560 61.560 61.643 -0.083 RESID 19 (Y): CB 38.400 38.400 38.302 0.098 RESID 19 (Y): H 7.820 7.820 8.152 -0.332 RESID 20 (L): N 117.650 117.650 118.120 -0.470 RESID 20 (L): HA 3.920 3.920 3.924 -0.004 RESID 20 (L): C 181.270 181.270 179.454 1.816 RESID 20 (L): CA 58.350 58.350 57.130 1.220 RESID 20 (L): CB 41.630 41.630 41.659 -0.029 RESID 20 (L): H 8.610 8.610 8.782 -0.172 RESID 21 (Q): N 119.530 119.530 119.663 -0.133 RESID 21 (Q): HA 3.920 3.920 4.095 -0.175 RESID 21 (Q): C 177.950 177.950 177.982 -0.032 RESID 21 (Q): CA 58.840 58.840 58.400 0.440 RESID 21 (Q): CB 28.400 28.400 28.477 -0.077 RESID 21 (Q): H 8.630 8.630 8.154 0.476 RESID 22 (E): N 118.500 118.500 118.717 -0.217 RESID 22 (E): HA 4.010 4.010 4.126 -0.116 RESID 22 (E): C 178.790 178.790 178.499 0.291 RESID 22 (E): CA 58.630 58.630 58.106 0.524 RESID 22 (E): CB 29.870 29.870 30.025 -0.155 RESID 22 (E): H 8.260 8.260 8.114 0.146 RESID 23 (Q): N 115.130 115.130 117.461 -2.331 RESID 23 (Q): HA 3.970 3.970 4.200 -0.230 RESID 23 (Q): C 177.150 177.150 176.737 0.413 RESID 23 (Q): CA 56.500 56.500 56.632 -0.132 RESID 23 (Q): CB 30.350 30.350 29.032 1.318 RESID 23 (Q): H 8.110 8.110 7.808 0.302 RESID 24 (N): N 113.770 113.770 116.777 -3.007 RESID 24 (N): HA 4.550 4.550 4.361 0.189 RESID 24 (N): C 173.280 173.280 173.923 -0.643 RESID 24 (N): CA 53.860 53.860 54.055 -0.195 RESID 24 (N): CB 37.840 37.840 37.514 0.326 RESID 24 (N): H 8.000 8.000 8.128 -0.128 RESID 25 (R): N 113.220 113.220 118.614 -5.394 RESID 25 (R): HA 4.730 4.730 4.537 0.193 RESID 25 (R): C 172.740 172.740 173.296 -0.556 RESID 25 (R): CA 53.390 53.390 53.224 0.166 RESID 25 (R): CB 31.500 31.500 32.616 -1.116 RESID 25 (R): H 7.100 7.100 7.686 -0.586 RESID 26 (P): HA 5.300 5.300 4.694 0.606 RESID 26 (P): CA 61.330 61.330 62.914 -1.584 RESID 26 (P): CB 32.690 32.690 31.750 0.940 RESID 27 (Y): N 118.560 118.560 123.428 -4.868 RESID 27 (Y): HA 5.160 5.160 4.775 0.385 RESID 27 (Y): C 175.960 175.960 175.864 0.096 RESID 27 (Y): CA 57.620 57.620 56.934 0.685 RESID 27 (Y): CB 45.830 45.830 43.095 2.735 RESID 27 (Y): H 9.040 9.040 9.050 -0.010 RESID 28 (S): N 117.540 117.540 118.096 -0.556 RESID 28 (S): HA 5.290 5.290 5.134 0.156 RESID 28 (S): C 175.120 175.120 176.199 -1.079 RESID 28 (S): CA 56.790 56.790 57.504 -0.714 RESID 28 (S): CB 65.290 65.290 65.155 0.135 RESID 28 (S): H 9.590 9.590 8.676 0.914 RESID 29 (A): N 122.480 122.480 123.703 -1.223 RESID 29 (A): HA 3.890 3.890 4.050 -0.160 RESID 29 (A): C 179.570 179.570 179.966 -0.396 RESID 29 (A): CA 55.690 55.690 55.768 -0.078 RESID 29 (A): CB 18.940 18.940 18.651 0.289 RESID 29 (A): H 9.830 9.830 8.751 1.079 RESID 30 (Q): N 116.680 116.680 117.638 -0.958 RESID 30 (Q): HA 4.000 4.000 4.168 -0.168 RESID 30 (Q): C 178.110 178.110 178.459 -0.349 RESID 30 (Q): CA 59.020 59.020 58.998 0.022 RESID 30 (Q): CB 27.910 27.910 28.655 -0.745 RESID 30 (Q): H 8.580 8.580 8.388 0.192 RESID 31 (D): N 120.540 120.540 121.404 -0.864 RESID 31 (D): HA 4.570 4.570 4.516 0.054 RESID 31 (D): C 178.000 178.000 179.003 -1.003 RESID 31 (D): CA 57.070 57.070 57.386 -0.316 RESID 31 (D): CB 41.010 41.010 40.758 0.252 RESID 31 (D): H 7.950 7.950 8.228 -0.278 RESID 32 (V): N 120.050 120.050 119.827 0.223 RESID 32 (V): HA 3.110 3.110 3.376 -0.266 RESID 32 (V): C 176.700 176.700 177.530 -0.830 RESID 32 (V): CA 67.680 67.680 66.160 1.520 RESID 32 (V): CB 31.010 31.010 31.826 -0.816 RESID 32 (V): H 8.220 8.220 8.360 -0.140 RESID 33 (F): N 116.980 116.980 121.235 -4.255 RESID 33 (F): HA 4.130 4.130 4.103 0.027 RESID 33 (F): C 177.340 177.340 177.177 0.163 RESID 33 (F): CA 60.180 60.180 61.027 -0.847 RESID 33 (F): CB 38.420 38.420 38.665 -0.245 RESID 33 (F): H 8.290 8.290 7.877 0.413 RESID 34 (G): N 105.970 105.970 105.881 0.089 RESID 34 (G): C 176.440 176.440 176.061 0.379 RESID 34 (G): CA 46.760 46.760 47.195 -0.435 RESID 34 (G): H 8.560 8.560 8.565 -0.005 RESID 35 (N): N 119.330 119.330 120.097 -0.767 RESID 35 (N): HA 4.500 4.500 4.492 0.008 RESID 35 (N): C 177.080 177.080 177.346 -0.266 RESID 35 (N): CA 54.580 54.580 55.143 -0.563 RESID 35 (N): CB 37.710 37.710 38.474 -0.764 RESID 35 (N): H 8.270 8.270 7.598 0.672 RESID 36 (L): N 117.960 117.960 119.906 -1.946 RESID 36 (L): HA 4.480 4.480 4.344 0.136 RESID 36 (L): C 177.990 177.990 178.779 -0.789 RESID 36 (L): CA 55.090 55.090 55.874 -0.784 RESID 36 (L): CB 42.270 42.270 41.218 1.052 RESID 36 (L): H 7.450 7.450 7.766 -0.316 RESID 37 (Q): N 121.190 121.190 120.488 0.702 RESID 37 (Q): HA 3.850 3.850 4.048 -0.198 RESID 37 (Q): C 178.240 178.240 177.578 0.662 RESID 37 (Q): CA 60.280 60.280 59.111 1.169 RESID 37 (Q): CB 27.980 27.980 28.196 -0.216 RESID 37 (Q): H 7.310 7.310 8.254 -0.944 RESID 38 (K): N 119.590 119.590 117.561 2.029 RESID 38 (K): HA 3.860 3.860 4.227 -0.367 RESID 38 (K): C 178.090 178.090 178.458 -0.368 RESID 38 (K): CA 59.400 59.400 57.875 1.525 RESID 38 (K): CB 31.700 31.700 32.846 -1.146 RESID 38 (K): H 8.500 8.500 7.478 1.022 RESID 39 (E): N 116.720 116.720 118.319 -1.599 RESID 39 (E): HA 3.920 3.920 4.071 -0.151 RESID 39 (E): C 176.580 176.580 177.786 -1.206 RESID 39 (E): CA 58.250 58.250 58.640 -0.390 RESID 39 (E): CB 30.480 30.480 30.176 0.304 RESID 39 (E): H 8.290 8.290 7.896 0.394 RESID 40 (H): N 112.640 112.640 114.119 -1.479 RESID 40 (H): HA 4.710 4.710 4.737 -0.027 RESID 40 (H): C 176.970 176.970 175.447 1.523 RESID 40 (H): CA 56.630 56.630 55.970 0.660 RESID 40 (H): CB 32.970 32.970 31.411 1.559 RESID 40 (H): H 7.640 7.640 7.501 0.139 RESID 41 (G): N 108.210 108.210 108.460 -0.250 RESID 41 (G): C 174.560 174.560 174.165 0.395 RESID 41 (G): CA 47.180 47.180 45.503 1.677 RESID 41 (G): H 8.100 8.100 8.109 -0.009 RESID 42 (L): N 117.300 117.300 121.272 -3.972 RESID 42 (L): HA 4.310 4.310 4.471 -0.161 RESID 42 (L): C 177.790 177.790 177.330 0.460 RESID 42 (L): CA 54.410 54.410 54.728 -0.318 RESID 42 (L): CB 42.820 42.820 42.545 0.275 RESID 42 (L): H 6.850 6.850 7.739 -0.889 RESID 43 (G): N 109.450 109.450 109.463 -0.013 RESID 43 (G): C 173.630 173.630 175.075 -1.445 RESID 43 (G): CA 44.340 44.340 44.387 -0.047 RESID 43 (G): H 8.690 8.690 8.396 0.293 RESID 44 (K): N 123.130 123.130 120.283 2.847 RESID 44 (K): HA 3.180 3.180 3.404 -0.224 RESID 44 (K): C 177.960 177.960 179.010 -1.050 RESID 44 (K): CA 60.450 60.450 59.681 0.769 RESID 44 (K): CB 30.950 30.950 32.058 -1.108 RESID 44 (K): H 8.320 8.320 8.644 -0.324 RESID 45 (A): N 119.150 119.150 122.082 -2.932 RESID 45 (A): HA 3.970 3.970 4.114 -0.144 RESID 45 (A): C 180.320 180.320 179.616 0.704 RESID 45 (A): CA 54.980 54.980 54.761 0.219 RESID 45 (A): CB 17.380 17.380 17.913 -0.533 RESID 45 (A): H 8.360 8.360 8.253 0.107 RESID 46 (A): N 120.560 120.560 121.902 -1.342 RESID 46 (A): HA 4.030 4.030 4.094 -0.064 RESID 46 (A): C 180.760 180.760 180.168 0.592 RESID 46 (A): CA 54.530 54.530 54.766 -0.236 RESID 46 (A): CB 18.070 18.070 18.206 -0.136 RESID 46 (A): H 7.530 7.530 8.271 -0.741 RESID 47 (V): N 120.280 120.280 118.771 1.509 RESID 47 (V): HA 3.380 3.380 3.531 -0.151 RESID 47 (V): C 176.860 176.860 177.934 -1.074 RESID 47 (V): CA 66.720 66.720 66.585 0.135 RESID 47 (V): CB 31.420 31.420 31.949 -0.529 RESID 47 (V): H 7.910 7.910 7.875 0.034 RESID 48 (V): N 119.370 119.370 119.568 -0.198 RESID 48 (V): HA 3.350 3.350 3.448 -0.098 RESID 48 (V): C 178.200 178.200 177.711 0.489 RESID 48 (V): CA 66.860 66.860 67.010 -0.150 RESID 48 (V): CB 31.980 31.980 31.348 0.632 RESID 48 (V): H 8.240 8.240 7.924 0.316 RESID 49 (K): N 117.640 117.640 118.941 -1.301 RESID 49 (K): HA 4.080 4.080 3.995 0.085 RESID 49 (K): C 178.920 178.920 178.873 0.047 RESID 49 (K): CA 58.990 58.990 59.564 -0.574 RESID 49 (K): CB 32.520 32.520 32.154 0.366 RESID 49 (K): H 7.830 7.830 8.137 -0.307 RESID 50 (A): N 120.810 120.810 122.920 -2.110 RESID 50 (A): HA 4.060 4.060 4.120 -0.060 RESID 50 (A): C 179.390 179.390 179.596 -0.206 RESID 50 (A): CA 54.800 54.800 54.846 -0.046 RESID 50 (A): CB 19.000 19.000 18.047 0.953 RESID 50 (A): H 7.920 7.920 7.664 0.256 RESID 51 (L): N 118.510 118.510 119.351 -0.841 RESID 51 (L): HA 3.560 3.560 3.619 -0.059 RESID 51 (L): C 177.800 177.800 178.803 -1.003 RESID 51 (L): CA 58.210 58.210 58.108 0.102 RESID 51 (L): CB 40.290 40.290 41.078 -0.788 RESID 51 (L): H 8.210 8.210 8.230 -0.020 RESID 52 (D): N 116.940 116.940 118.276 -1.336 RESID 52 (D): HA 4.520 4.520 4.542 -0.022 RESID 52 (D): C 178.800 178.800 178.919 -0.119 RESID 52 (D): CA 57.400 57.400 56.936 0.464 RESID 52 (D): CB 40.910 40.910 40.272 0.638 RESID 52 (D): H 7.710 7.710 7.715 -0.005 RESID 53 (Q): N 120.360 120.360 121.011 -0.651 RESID 53 (Q): HA 3.980 3.980 4.072 -0.092 RESID 53 (Q): C 178.310 178.310 178.397 -0.087 RESID 53 (Q): CA 59.370 59.370 58.489 0.881 RESID 53 (Q): CB 28.340 28.340 28.307 0.033 RESID 53 (Q): H 8.200 8.200 7.999 0.201 RESID 54 (L): N 118.990 118.990 119.107 -0.117 RESID 54 (L): HA 3.980 3.980 4.100 -0.120 RESID 54 (L): C 179.660 179.660 178.982 0.678 RESID 54 (L): CA 57.750 57.750 57.623 0.127 RESID 54 (L): CB 43.440 43.440 41.674 1.766 RESID 54 (L): H 8.500 8.500 8.413 0.087 RESID 55 (A): N 122.270 122.270 121.543 0.727 RESID 55 (A): HA 4.370 4.370 4.365 0.005 RESID 55 (A): C 181.940 181.940 179.994 1.946 RESID 55 (A): CA 54.710 54.710 54.498 0.212 RESID 55 (A): CB 17.590 17.590 18.654 -1.064 RESID 55 (A): H 8.350 8.350 7.663 0.687 RESID 56 (Q): N 122.320 122.320 117.256 5.064 RESID 56 (Q): HA 4.070 4.070 4.080 -0.010 RESID 56 (Q): C 178.840 178.840 178.422 0.418 RESID 56 (Q): CA 59.180 59.180 58.032 1.147 RESID 56 (Q): CB 28.050 28.050 29.003 -0.953 RESID 56 (Q): H 8.610 8.610 8.185 0.425 RESID 57 (E): N 115.890 115.890 117.523 -1.633 RESID 57 (E): HA 4.220 4.220 4.188 0.032 RESID 57 (E): C 177.000 177.000 177.297 -0.297 RESID 57 (E): CA 56.680 56.680 56.979 -0.299 RESID 57 (E): CB 30.790 30.790 30.183 0.607 RESID 57 (E): H 8.060 8.060 7.860 0.200 RESID 58 (G): N 107.440 107.440 106.036 1.404 RESID 58 (G): C 174.340 174.340 175.156 -0.816 RESID 58 (G): CA 45.580 45.580 45.447 0.133 RESID 58 (G): H 7.920 7.920 7.878 0.042 RESID 59 (K): N 118.190 118.190 118.942 -0.752 RESID 59 (K): HA 4.160 4.160 4.472 -0.312 RESID 59 (K): C 176.150 176.150 176.437 -0.287 RESID 59 (K): CA 57.790 57.790 56.887 0.903 RESID 59 (K): CB 34.180 34.180 33.546 0.634 RESID 59 (K): H 8.170 8.170 8.589 -0.419 RESID 60 (I): N 107.860 107.860 113.653 -5.793 RESID 60 (I): HA 4.570 4.570 4.435 0.135 RESID 60 (I): C 172.900 172.900 174.096 -1.196 RESID 60 (I): CA 58.540 58.540 59.352 -0.812 RESID 60 (I): CB 40.910 40.910 41.340 -0.430 RESID 60 (I): H 7.140 7.140 7.282 -0.142 RESID 61 (K): N 119.750 119.750 121.202 -1.452 RESID 61 (K): HA 4.410 4.410 4.558 -0.148 RESID 61 (K): C 173.930 173.930 174.479 -0.549 RESID 61 (K): CA 54.260 54.260 54.724 -0.464 RESID 61 (K): CB 34.670 34.670 35.193 -0.523 RESID 61 (K): H 8.670 8.670 8.352 0.318 RESID 62 (E): N 117.580 117.580 119.265 -1.685 RESID 62 (E): HA 5.140 5.140 5.259 -0.119 RESID 62 (E): C 175.630 175.630 174.980 0.650 RESID 62 (E): CA 53.580 53.580 54.133 -0.553 RESID 62 (E): CB 33.910 33.910 33.270 0.640 RESID 62 (E): H 8.130 8.130 8.120 0.010 RESID 63 (K): N 122.890 122.890 120.192 2.698 RESID 63 (K): HA 4.550 4.550 4.691 -0.141 RESID 63 (K): C 174.510 174.510 174.746 -0.236 RESID 63 (K): CA 55.010 55.010 54.868 0.142 RESID 63 (K): CB 36.280 36.280 35.809 0.471 RESID 63 (K): H 8.880 8.880 8.946 -0.066 RESID 64 (T): N 117.560 117.560 117.013 0.547 RESID 64 (T): HA 4.760 4.760 4.649 0.111 RESID 64 (T): C 173.870 173.870 173.434 0.436 RESID 64 (T): CA 62.120 62.120 62.437 -0.317 RESID 64 (T): CB 69.740 69.740 69.528 0.212 RESID 64 (T): H 8.410 8.410 8.411 -0.001 RESID 65 (Y): N 127.630 127.630 129.294 -1.664 RESID 65 (Y): HA 4.710 4.710 4.528 0.182 RESID 65 (Y): C 175.780 175.780 175.353 0.427 RESID 65 (Y): CA 56.530 56.530 56.900 -0.370 RESID 65 (Y): CB 39.220 39.220 39.428 -0.208 RESID 65 (Y): H 8.770 8.770 8.849 -0.079 RESID 67 (K): N 120.220 120.220 123.916 -3.696 RESID 67 (K): HA 4.200 4.200 4.414 -0.214 RESID 67 (K): C 175.890 175.890 176.274 -0.384 RESID 67 (K): CA 56.300 56.300 56.205 0.095 RESID 67 (K): CB 32.180 32.180 33.025 -0.845 RESID 67 (K): H 8.110 8.110 8.435 -0.325 RESID 68 (Q): N 119.090 119.090 119.372 -0.282 RESID 68 (Q): HA 4.680 4.680 4.736 -0.056 RESID 68 (Q): C 174.080 174.080 174.561 -0.481 RESID 68 (Q): CA 54.800 54.800 54.273 0.527 RESID 68 (Q): CB 31.590 31.590 31.364 0.226 RESID 68 (Q): H 7.920 7.920 7.676 0.244 RESID 69 (K): N 123.400 123.400 121.269 2.131 RESID 69 (K): HA 4.740 4.740 4.839 -0.099 RESID 69 (K): C 175.820 175.820 175.487 0.333 RESID 69 (K): CA 56.090 56.090 55.596 0.494 RESID 69 (K): CB 33.910 33.910 34.411 -0.501 RESID 69 (K): H 8.370 8.370 8.547 -0.177 RESID 70 (I): N 120.640 120.640 122.232 -1.592 RESID 70 (I): HA 4.560 4.560 4.632 -0.072 RESID 70 (I): C 173.330 173.330 174.800 -1.470 RESID 70 (I): CA 59.050 59.050 58.603 0.447 RESID 70 (I): CB 40.680 40.680 38.550 2.130 RESID 70 (I): H 8.780 8.780 8.890 -0.110 RESID 71 (Y): N 120.200 120.200 125.858 -5.658 RESID 71 (Y): HA 5.590 5.590 5.357 0.233 RESID 71 (Y): C 175.840 175.840 175.105 0.735 RESID 71 (Y): CA 56.810 56.810 56.073 0.737 RESID 71 (Y): CB 42.520 42.520 41.736 0.784 RESID 71 (Y): H 8.810 8.810 9.255 -0.445 RESID 72 (F): N 113.950 113.950 117.134 -3.184 RESID 72 (F): HA 5.000 5.000 5.149 -0.149 RESID 72 (F): C 172.950 172.950 173.329 -0.379 RESID 72 (F): CA 55.710 55.710 55.941 -0.231 RESID 72 (F): CB 40.050 40.050 42.053 -2.003 RESID 72 (F): H 8.470 8.470 8.741 -0.271 RESID 73 (A): N 123.890 123.890 123.326 0.564 RESID 73 (A): HA 4.540 4.540 4.271 0.269 RESID 73 (A): C 176.090 176.090 176.452 -0.362 RESID 73 (A): CA 51.470 51.470 51.846 -0.376 RESID 73 (A): CB 19.980 19.980 19.872 0.108 RESID 73 (A): H 8.850 8.850 8.770 0.080 N HA C CA CB H RESID 14 (G): -1.911 ----- -0.096 0.441 ----- -0.815 RESID 15 (I): -0.470 -0.103 0.796 -0.606 0.888 -0.049 RESID 16 (I): 0.457 -0.369 -1.291 0.123 0.006 -0.253 RESID 17 (L): -0.595 -0.131 -0.599 0.090 0.054 0.255 RESID 18 (R): -2.655 0.136 0.021 -0.255 -0.513 -0.336 RESID 19 (Y): -2.024 0.176 -0.319 -0.083 0.098 -0.332 RESID 20 (L): -0.470 -0.004 1.816 1.220 -0.029 -0.172 RESID 21 (Q): -0.133 -0.175 -0.032 0.440 -0.077 0.476 RESID 22 (E): -0.217 -0.116 0.291 0.524 -0.155 0.146 RESID 23 (Q): -2.331 -0.230 0.413 -0.132 1.318 0.302 RESID 24 (N): -3.007 0.189 -0.643 -0.195 0.326 -0.128 RESID 25 (R): -5.394 0.193 -0.556 0.166 -1.116 -0.586 RESID 26 (P): ----- 0.606 ----- -1.584 0.940 ----- RESID 27 (Y): -4.868 0.385 0.096 0.685 2.735 -0.010 RESID 28 (S): -0.556 0.156 -1.079 -0.714 0.135 0.914 RESID 29 (A): -1.223 -0.160 -0.396 -0.078 0.289 1.079 RESID 30 (Q): -0.958 -0.168 -0.349 0.022 -0.745 0.192 RESID 31 (D): -0.864 0.054 -1.003 -0.316 0.252 -0.278 RESID 32 (V): 0.223 -0.266 -0.830 1.520 -0.816 -0.140 RESID 33 (F): -4.255 0.027 0.163 -0.847 -0.245 0.413 RESID 34 (G): 0.089 ----- 0.379 -0.435 ----- -0.005 RESID 35 (N): -0.767 0.008 -0.266 -0.563 -0.764 0.672 RESID 36 (L): -1.946 0.136 -0.789 -0.784 1.052 -0.316 RESID 37 (Q): 0.702 -0.198 0.662 1.169 -0.216 -0.944 RESID 38 (K): 2.029 -0.367 -0.368 1.525 -1.146 1.022 RESID 39 (E): -1.599 -0.151 -1.206 -0.390 0.304 0.394 RESID 40 (H): -1.479 -0.027 1.523 0.660 1.559 0.139 RESID 41 (G): -0.250 ----- 0.395 1.677 ----- -0.009 RESID 42 (L): -3.972 -0.161 0.460 -0.318 0.275 -0.889 RESID 43 (G): -0.013 ----- -1.445 -0.047 ----- 0.293 RESID 44 (K): 2.847 -0.224 -1.050 0.769 -1.108 -0.324 RESID 45 (A): -2.932 -0.144 0.704 0.219 -0.533 0.107 RESID 46 (A): -1.342 -0.064 0.592 -0.236 -0.136 -0.741 RESID 47 (V): 1.509 -0.151 -1.074 0.135 -0.529 0.034 RESID 48 (V): -0.198 -0.098 0.489 -0.150 0.632 0.316 RESID 49 (K): -1.301 0.085 0.047 -0.574 0.366 -0.307 RESID 50 (A): -2.110 -0.060 -0.206 -0.046 0.953 0.256 RESID 51 (L): -0.841 -0.059 -1.003 0.102 -0.788 -0.020 RESID 52 (D): -1.336 -0.022 -0.119 0.464 0.638 -0.005 RESID 53 (Q): -0.651 -0.092 -0.087 0.881 0.033 0.201 RESID 54 (L): -0.117 -0.120 0.678 0.127 1.766 0.087 RESID 55 (A): 0.727 0.005 1.946 0.212 -1.064 0.687 RESID 56 (Q): 5.064 -0.010 0.418 1.147 -0.953 0.425 RESID 57 (E): -1.633 0.032 -0.297 -0.299 0.607 0.200 RESID 58 (G): 1.404 ----- -0.816 0.133 ----- 0.042 RESID 59 (K): -0.752 -0.312 -0.287 0.903 0.634 -0.419 RESID 60 (I): -5.793 0.135 -1.196 -0.812 -0.430 -0.142 RESID 61 (K): -1.452 -0.148 -0.549 -0.464 -0.523 0.318 RESID 62 (E): -1.685 -0.119 0.650 -0.553 0.640 0.010 RESID 63 (K): 2.698 -0.141 -0.236 0.142 0.471 -0.066 RESID 64 (T): 0.547 0.111 0.436 -0.317 0.212 -0.001 RESID 65 (Y): -1.664 0.182 0.427 -0.370 -0.208 -0.079 RESID 67 (K): -3.696 -0.214 -0.384 0.095 -0.845 -0.325 RESID 68 (Q): -0.282 -0.056 -0.481 0.527 0.226 0.244 RESID 69 (K): 2.131 -0.099 0.333 0.494 -0.501 -0.177 RESID 70 (I): -1.592 -0.072 -1.470 0.447 2.130 -0.110 RESID 71 (Y): -5.658 0.233 0.735 0.737 0.784 -0.445 RESID 72 (F): -3.184 -0.149 -0.379 -0.231 -2.003 -0.271 RESID 73 (A): 0.564 0.269 -0.362 -0.376 0.108 0.080 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 58 Average Difference: 1.020 +/- 2.083 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 65 Average Difference: 0.011 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.774 ppm Count: 59 Average Difference: 0.138 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 0.654 ppm Count: 60 Average Difference: -0.115 +/- 0.649 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 55 Average Difference: -0.081 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 58 Average Difference: -0.011 +/- 0.420 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.164 -0.204 RESID 13 (P): C 177.740 177.740 179.061 -1.321 RESID 13 (P): CA 66.980 66.980 66.113 0.867 RESID 13 (P): CB 30.420 30.420 30.980 -0.560 RESID 14 (G): N 103.910 103.910 105.696 -1.786 RESID 14 (G): C 176.450 176.450 176.501 -0.051 RESID 14 (G): CA 47.200 47.200 46.695 0.505 RESID 14 (G): H 7.620 7.620 8.337 -0.717 RESID 15 (I): N 122.900 122.900 123.363 -0.463 RESID 15 (I): HA 3.470 3.470 3.543 -0.073 RESID 15 (I): C 178.810 178.810 177.933 0.877 RESID 15 (I): CA 64.740 64.740 65.313 -0.573 RESID 15 (I): CB 38.780 38.780 37.803 0.977 RESID 15 (I): H 7.660 7.660 7.625 0.035 RESID 16 (I): N 120.300 120.300 119.767 0.533 RESID 16 (I): HA 3.330 3.330 3.688 -0.358 RESID 16 (I): C 176.680 176.680 178.013 -1.333 RESID 16 (I): CA 65.450 65.450 65.392 0.057 RESID 16 (I): CB 37.870 37.870 37.849 0.021 RESID 16 (I): H 8.130 8.130 8.362 -0.232 RESID 17 (L): N 120.680 120.680 121.264 -0.584 RESID 17 (L): HA 3.860 3.860 3.960 -0.100 RESID 17 (L): C 177.830 177.830 178.544 -0.714 RESID 17 (L): CA 58.560 58.560 58.682 -0.122 RESID 17 (L): CB 41.640 41.640 41.648 -0.008 RESID 17 (L): H 8.560 8.560 8.172 0.388 RESID 18 (R): N 116.160 116.160 117.377 -1.217 RESID 18 (R): HA 4.080 4.080 4.020 0.060 RESID 18 (R): C 178.250 178.250 179.005 -0.755 RESID 18 (R): CA 59.320 59.320 59.382 -0.062 RESID 18 (R): CB 29.590 29.590 30.012 -0.423 RESID 18 (R): H 7.580 7.580 7.940 -0.360 RESID 19 (Y): N 119.280 119.280 122.662 -3.382 RESID 19 (Y): HA 4.350 4.350 4.277 0.073 RESID 19 (Y): C 177.480 177.480 177.729 -0.249 RESID 19 (Y): CA 61.560 61.560 61.300 0.260 RESID 19 (Y): CB 38.400 38.400 38.350 0.050 RESID 19 (Y): H 7.820 7.820 8.218 -0.398 RESID 20 (L): N 117.650 117.650 119.116 -1.466 RESID 20 (L): HA 3.920 3.920 3.894 0.026 RESID 20 (L): C 181.270 181.270 179.645 1.625 RESID 20 (L): CA 58.350 58.350 57.604 0.746 RESID 20 (L): CB 41.630 41.630 41.755 -0.125 RESID 20 (L): H 8.610 8.610 8.710 -0.100 RESID 21 (Q): N 119.530 119.530 118.073 1.457 RESID 21 (Q): HA 3.920 3.920 4.095 -0.175 RESID 21 (Q): C 177.950 177.950 177.850 0.100 RESID 21 (Q): CA 58.840 58.840 58.538 0.302 RESID 21 (Q): CB 28.400 28.400 28.739 -0.339 RESID 21 (Q): H 8.630 8.630 8.076 0.554 RESID 22 (E): N 118.500 118.500 119.741 -1.241 RESID 22 (E): HA 4.010 4.010 4.076 -0.066 RESID 22 (E): C 178.790 178.790 178.343 0.447 RESID 22 (E): CA 58.630 58.630 58.834 -0.204 RESID 22 (E): CB 29.870 29.870 29.914 -0.044 RESID 22 (E): H 8.260 8.260 7.917 0.343 RESID 23 (Q): N 115.130 115.130 116.397 -1.267 RESID 23 (Q): HA 3.970 3.970 4.282 -0.312 RESID 23 (Q): C 177.150 177.150 176.629 0.521 RESID 23 (Q): CA 56.500 56.500 55.925 0.575 RESID 23 (Q): CB 30.350 30.350 29.397 0.953 RESID 23 (Q): H 8.110 8.110 7.943 0.167 RESID 24 (N): N 113.770 113.770 115.874 -2.104 RESID 24 (N): HA 4.550 4.550 4.390 0.160 RESID 24 (N): C 173.280 173.280 173.893 -0.613 RESID 24 (N): CA 53.860 53.860 54.107 -0.247 RESID 24 (N): CB 37.840 37.840 37.602 0.238 RESID 24 (N): H 8.000 8.000 8.155 -0.155 RESID 25 (R): N 113.220 113.220 117.021 -3.801 RESID 25 (R): HA 4.730 4.730 4.706 0.024 RESID 25 (R): C 172.740 172.740 173.547 -0.807 RESID 25 (R): CA 53.390 53.390 52.548 0.842 RESID 25 (R): CB 31.500 31.500 32.093 -0.593 RESID 25 (R): H 7.100 7.100 7.675 -0.575 RESID 26 (P): HA 5.300 5.300 4.862 0.438 RESID 26 (P): CA 61.330 61.330 62.366 -1.036 RESID 26 (P): CB 32.690 32.690 32.225 0.465 RESID 27 (Y): N 118.560 118.560 121.992 -3.432 RESID 27 (Y): HA 5.160 5.160 4.797 0.363 RESID 27 (Y): C 175.960 175.960 175.836 0.124 RESID 27 (Y): CA 57.620 57.620 56.901 0.719 RESID 27 (Y): CB 45.830 45.830 42.674 3.156 RESID 27 (Y): H 9.040 9.040 9.033 0.007 RESID 28 (S): N 117.540 117.540 118.975 -1.435 RESID 28 (S): HA 5.290 5.290 4.947 0.343 RESID 28 (S): C 175.120 175.120 176.111 -0.991 RESID 28 (S): CA 56.790 56.790 57.776 -0.986 RESID 28 (S): CB 65.290 65.290 65.026 0.264 RESID 28 (S): H 9.590 9.590 8.728 0.862 RESID 29 (A): N 122.480 122.480 123.432 -0.952 RESID 29 (A): HA 3.890 3.890 4.091 -0.201 RESID 29 (A): C 179.570 179.570 180.005 -0.435 RESID 29 (A): CA 55.690 55.690 55.659 0.031 RESID 29 (A): CB 18.940 18.940 18.706 0.234 RESID 29 (A): H 9.830 9.830 8.912 0.918 RESID 30 (Q): N 116.680 116.680 117.395 -0.715 RESID 30 (Q): HA 4.000 4.000 4.190 -0.190 RESID 30 (Q): C 178.110 178.110 178.382 -0.272 RESID 30 (Q): CA 59.020 59.020 58.836 0.184 RESID 30 (Q): CB 27.910 27.910 28.749 -0.839 RESID 30 (Q): H 8.580 8.580 8.406 0.174 RESID 31 (D): N 120.540 120.540 121.606 -1.066 RESID 31 (D): HA 4.570 4.570 4.542 0.028 RESID 31 (D): C 178.000 178.000 179.000 -1.000 RESID 31 (D): CA 57.070 57.070 57.472 -0.402 RESID 31 (D): CB 41.010 41.010 40.786 0.224 RESID 31 (D): H 7.950 7.950 8.246 -0.296 RESID 32 (V): N 120.050 120.050 119.698 0.352 RESID 32 (V): HA 3.110 3.110 3.501 -0.391 RESID 32 (V): C 176.700 176.700 177.566 -0.866 RESID 32 (V): CA 67.680 67.680 66.277 1.403 RESID 32 (V): CB 31.010 31.010 31.835 -0.825 RESID 32 (V): H 8.220 8.220 8.390 -0.170 RESID 33 (F): N 116.980 116.980 121.221 -4.241 RESID 33 (F): HA 4.130 4.130 4.124 0.006 RESID 33 (F): C 177.340 177.340 177.163 0.177 RESID 33 (F): CA 60.180 60.180 61.093 -0.913 RESID 33 (F): CB 38.420 38.420 38.697 -0.277 RESID 33 (F): H 8.290 8.290 7.556 0.734 RESID 34 (G): N 105.970 105.970 105.917 0.053 RESID 34 (G): C 176.440 176.440 176.138 0.302 RESID 34 (G): CA 46.760 46.760 47.217 -0.457 RESID 34 (G): H 8.560 8.560 8.655 -0.095 RESID 35 (N): N 119.330 119.330 120.202 -0.872 RESID 35 (N): HA 4.500 4.500 4.507 -0.007 RESID 35 (N): C 177.080 177.080 177.235 -0.155 RESID 35 (N): CA 54.580 54.580 55.142 -0.562 RESID 35 (N): CB 37.710 37.710 38.522 -0.812 RESID 35 (N): H 8.270 8.270 7.864 0.406 RESID 36 (L): N 117.960 117.960 119.676 -1.716 RESID 36 (L): HA 4.480 4.480 4.278 0.202 RESID 36 (L): C 177.990 177.990 178.404 -0.414 RESID 36 (L): CA 55.090 55.090 55.699 -0.609 RESID 36 (L): CB 42.270 42.270 41.040 1.230 RESID 36 (L): H 7.450 7.450 7.909 -0.459 RESID 37 (Q): N 121.190 121.190 120.578 0.612 RESID 37 (Q): HA 3.850 3.850 3.901 -0.051 RESID 37 (Q): C 178.240 178.240 177.639 0.601 RESID 37 (Q): CA 60.280 60.280 59.123 1.157 RESID 37 (Q): CB 27.980 27.980 28.247 -0.267 RESID 37 (Q): H 7.310 7.310 8.271 -0.961 RESID 38 (K): N 119.590 119.590 118.112 1.478 RESID 38 (K): HA 3.860 3.860 4.164 -0.304 RESID 38 (K): C 178.090 178.090 178.362 -0.272 RESID 38 (K): CA 59.400 59.400 58.197 1.203 RESID 38 (K): CB 31.700 31.700 32.689 -0.989 RESID 38 (K): H 8.500 8.500 7.466 1.034 RESID 39 (E): N 116.720 116.720 117.661 -0.941 RESID 39 (E): HA 3.920 3.920 4.061 -0.141 RESID 39 (E): C 176.580 176.580 177.593 -1.013 RESID 39 (E): CA 58.250 58.250 58.398 -0.148 RESID 39 (E): CB 30.480 30.480 30.145 0.335 RESID 39 (E): H 8.290 8.290 7.907 0.383 RESID 40 (H): N 112.640 112.640 114.463 -1.823 RESID 40 (H): HA 4.710 4.710 4.726 -0.016 RESID 40 (H): C 176.970 176.970 175.605 1.365 RESID 40 (H): CA 56.630 56.630 56.220 0.410 RESID 40 (H): CB 32.970 32.970 31.997 0.973 RESID 40 (H): H 7.640 7.640 7.526 0.114 RESID 41 (G): N 108.210 108.210 108.230 -0.020 RESID 41 (G): C 174.560 174.560 174.169 0.391 RESID 41 (G): CA 47.180 47.180 45.168 2.012 RESID 41 (G): H 8.100 8.100 8.042 0.058 RESID 42 (L): N 117.300 117.300 121.518 -4.218 RESID 42 (L): HA 4.310 4.310 4.419 -0.109 RESID 42 (L): C 177.790 177.790 177.438 0.352 RESID 42 (L): CA 54.410 54.410 54.993 -0.583 RESID 42 (L): CB 42.820 42.820 42.459 0.361 RESID 42 (L): H 6.850 6.850 7.701 -0.851 RESID 43 (G): N 109.450 109.450 109.538 -0.088 RESID 43 (G): C 173.630 173.630 175.042 -1.412 RESID 43 (G): CA 44.340 44.340 44.395 -0.055 RESID 43 (G): H 8.690 8.690 8.323 0.367 RESID 44 (K): N 123.130 123.130 120.587 2.543 RESID 44 (K): HA 3.180 3.180 3.468 -0.288 RESID 44 (K): C 177.960 177.960 179.001 -1.041 RESID 44 (K): CA 60.450 60.450 59.686 0.764 RESID 44 (K): CB 30.950 30.950 32.051 -1.101 RESID 44 (K): H 8.320 8.320 8.636 -0.316 RESID 45 (A): N 119.150 119.150 122.086 -2.936 RESID 45 (A): HA 3.970 3.970 4.124 -0.154 RESID 45 (A): C 180.320 180.320 179.658 0.662 RESID 45 (A): CA 54.980 54.980 54.728 0.252 RESID 45 (A): CB 17.380 17.380 17.921 -0.541 RESID 45 (A): H 8.360 8.360 8.263 0.097 RESID 46 (A): N 120.560 120.560 121.956 -1.396 RESID 46 (A): HA 4.030 4.030 4.121 -0.091 RESID 46 (A): C 180.760 180.760 180.113 0.647 RESID 46 (A): CA 54.530 54.530 54.684 -0.154 RESID 46 (A): CB 18.070 18.070 18.252 -0.182 RESID 46 (A): H 7.530 7.530 8.174 -0.644 RESID 47 (V): N 120.280 120.280 119.051 1.229 RESID 47 (V): HA 3.380 3.380 3.536 -0.156 RESID 47 (V): C 176.860 176.860 177.937 -1.077 RESID 47 (V): CA 66.720 66.720 66.677 0.043 RESID 47 (V): CB 31.420 31.420 31.957 -0.537 RESID 47 (V): H 7.910 7.910 8.024 -0.114 RESID 48 (V): N 119.370 119.370 119.570 -0.200 RESID 48 (V): HA 3.350 3.350 3.461 -0.111 RESID 48 (V): C 178.200 178.200 177.476 0.724 RESID 48 (V): CA 66.860 66.860 67.157 -0.297 RESID 48 (V): CB 31.980 31.980 31.334 0.646 RESID 48 (V): H 8.240 8.240 7.984 0.256 RESID 49 (K): N 117.640 117.640 119.961 -2.321 RESID 49 (K): HA 4.080 4.080 3.927 0.153 RESID 49 (K): C 178.920 178.920 178.588 0.332 RESID 49 (K): CA 58.990 58.990 59.619 -0.629 RESID 49 (K): CB 32.520 32.520 32.295 0.225 RESID 49 (K): H 7.830 7.830 7.961 -0.131 RESID 50 (A): N 120.810 120.810 122.098 -1.288 RESID 50 (A): HA 4.060 4.060 4.066 -0.006 RESID 50 (A): C 179.390 179.390 179.838 -0.448 RESID 50 (A): CA 54.800 54.800 54.885 -0.085 RESID 50 (A): CB 19.000 19.000 18.065 0.935 RESID 50 (A): H 7.920 7.920 7.803 0.117 RESID 51 (L): N 118.510 118.510 119.174 -0.664 RESID 51 (L): HA 3.560 3.560 3.634 -0.074 RESID 51 (L): C 177.800 177.800 178.809 -1.009 RESID 51 (L): CA 58.210 58.210 58.093 0.117 RESID 51 (L): CB 40.290 40.290 41.087 -0.797 RESID 51 (L): H 8.210 8.210 8.271 -0.061 RESID 52 (D): N 116.940 116.940 118.395 -1.455 RESID 52 (D): HA 4.520 4.520 4.539 -0.019 RESID 52 (D): C 178.800 178.800 179.033 -0.233 RESID 52 (D): CA 57.400 57.400 56.989 0.411 RESID 52 (D): CB 40.910 40.910 40.242 0.668 RESID 52 (D): H 7.710 7.710 7.870 -0.160 RESID 53 (Q): N 120.360 120.360 120.704 -0.344 RESID 53 (Q): HA 3.980 3.980 4.100 -0.120 RESID 53 (Q): C 178.310 178.310 178.302 0.008 RESID 53 (Q): CA 59.370 59.370 58.482 0.888 RESID 53 (Q): CB 28.340 28.340 28.196 0.144 RESID 53 (Q): H 8.200 8.200 8.075 0.125 RESID 54 (L): N 118.990 118.990 119.861 -0.871 RESID 54 (L): HA 3.980 3.980 3.963 0.017 RESID 54 (L): C 179.660 179.660 178.658 1.002 RESID 54 (L): CA 57.750 57.750 57.761 -0.011 RESID 54 (L): CB 43.440 43.440 41.559 1.881 RESID 54 (L): H 8.500 8.500 8.528 -0.028 RESID 55 (A): N 122.270 122.270 121.217 1.053 RESID 55 (A): HA 4.370 4.370 4.340 0.030 RESID 55 (A): C 181.940 181.940 179.728 2.212 RESID 55 (A): CA 54.710 54.710 54.481 0.229 RESID 55 (A): CB 17.590 17.590 18.541 -0.951 RESID 55 (A): H 8.350 8.350 7.780 0.570 RESID 56 (Q): N 122.320 122.320 117.738 4.582 RESID 56 (Q): HA 4.070 4.070 4.077 -0.007 RESID 56 (Q): C 178.840 178.840 178.379 0.461 RESID 56 (Q): CA 59.180 59.180 58.014 1.166 RESID 56 (Q): CB 28.050 28.050 28.483 -0.433 RESID 56 (Q): H 8.610 8.610 7.999 0.611 RESID 57 (E): N 115.890 115.890 117.121 -1.231 RESID 57 (E): HA 4.220 4.220 4.230 -0.010 RESID 57 (E): C 177.000 177.000 177.386 -0.386 RESID 57 (E): CA 56.680 56.680 56.739 -0.059 RESID 57 (E): CB 30.790 30.790 30.194 0.596 RESID 57 (E): H 8.060 8.060 8.050 0.010 RESID 58 (G): N 107.440 107.440 106.538 0.902 RESID 58 (G): C 174.340 174.340 174.989 -0.649 RESID 58 (G): CA 45.580 45.580 45.319 0.261 RESID 58 (G): H 7.920 7.920 7.876 0.044 RESID 59 (K): N 118.190 118.190 119.002 -0.812 RESID 59 (K): HA 4.160 4.160 4.487 -0.327 RESID 59 (K): C 176.150 176.150 176.069 0.081 RESID 59 (K): CA 57.790 57.790 57.036 0.754 RESID 59 (K): CB 34.180 34.180 33.834 0.346 RESID 59 (K): H 8.170 8.170 8.499 -0.329 RESID 60 (I): N 107.860 107.860 114.085 -6.225 RESID 60 (I): HA 4.570 4.570 4.471 0.099 RESID 60 (I): C 172.900 172.900 173.916 -1.016 RESID 60 (I): CA 58.540 58.540 59.243 -0.703 RESID 60 (I): CB 40.910 40.910 41.335 -0.425 RESID 60 (I): H 7.140 7.140 7.310 -0.170 RESID 61 (K): N 119.750 119.750 120.203 -0.453 RESID 61 (K): HA 4.410 4.410 4.449 -0.039 RESID 61 (K): C 173.930 173.930 174.586 -0.656 RESID 61 (K): CA 54.260 54.260 55.008 -0.748 RESID 61 (K): CB 34.670 34.670 34.812 -0.142 RESID 61 (K): H 8.670 8.670 8.625 0.045 RESID 62 (E): N 117.580 117.580 119.538 -1.958 RESID 62 (E): HA 5.140 5.140 5.010 0.130 RESID 62 (E): C 175.630 175.630 175.475 0.155 RESID 62 (E): CA 53.580 53.580 54.471 -0.890 RESID 62 (E): CB 33.910 33.910 33.029 0.881 RESID 62 (E): H 8.130 8.130 8.223 -0.093 RESID 63 (K): N 122.890 122.890 123.752 -0.862 RESID 63 (K): HA 4.550 4.550 4.619 -0.069 RESID 63 (K): C 174.510 174.510 175.223 -0.713 RESID 63 (K): CA 55.010 55.010 55.215 -0.206 RESID 63 (K): CB 36.280 36.280 36.214 0.066 RESID 63 (K): H 8.880 8.880 8.839 0.041 RESID 64 (T): N 117.560 117.560 120.260 -2.700 RESID 64 (T): HA 4.760 4.760 4.634 0.126 RESID 64 (T): C 173.870 173.870 173.909 -0.039 RESID 64 (T): CA 62.120 62.120 62.444 -0.324 RESID 64 (T): CB 69.740 69.740 69.323 0.417 RESID 64 (T): H 8.410 8.410 8.470 -0.060 RESID 65 (Y): N 127.630 127.630 128.368 -0.738 RESID 65 (Y): HA 4.710 4.710 4.514 0.196 RESID 65 (Y): C 175.780 175.780 176.092 -0.312 RESID 65 (Y): CA 56.530 56.530 56.985 -0.455 RESID 65 (Y): CB 39.220 39.220 37.564 1.656 RESID 65 (Y): H 8.770 8.770 9.003 -0.233 RESID 67 (K): N 120.220 120.220 124.388 -4.168 RESID 67 (K): HA 4.200 4.200 4.439 -0.239 RESID 67 (K): C 175.890 175.890 176.019 -0.129 RESID 67 (K): CA 56.300 56.300 56.151 0.149 RESID 67 (K): CB 32.180 32.180 33.217 -1.037 RESID 67 (K): H 8.110 8.110 8.600 -0.490 RESID 68 (Q): N 119.090 119.090 119.766 -0.676 RESID 68 (Q): HA 4.680 4.680 4.623 0.057 RESID 68 (Q): C 174.080 174.080 174.547 -0.467 RESID 68 (Q): CA 54.800 54.800 54.392 0.408 RESID 68 (Q): CB 31.590 31.590 31.360 0.230 RESID 68 (Q): H 7.920 7.920 7.633 0.287 RESID 69 (K): N 123.400 123.400 120.788 2.612 RESID 69 (K): HA 4.740 4.740 4.980 -0.240 RESID 69 (K): C 175.820 175.820 175.503 0.317 RESID 69 (K): CA 56.090 56.090 55.501 0.589 RESID 69 (K): CB 33.910 33.910 35.327 -1.417 RESID 69 (K): H 8.370 8.370 8.618 -0.248 RESID 70 (I): N 120.640 120.640 120.961 -0.321 RESID 70 (I): HA 4.560 4.560 4.737 -0.177 RESID 70 (I): C 173.330 173.330 174.280 -0.950 RESID 70 (I): CA 59.050 59.050 60.480 -1.430 RESID 70 (I): CB 40.680 40.680 41.391 -0.711 RESID 70 (I): H 8.780 8.780 8.908 -0.128 RESID 71 (Y): N 120.200 120.200 124.850 -4.650 RESID 71 (Y): HA 5.590 5.590 5.488 0.102 RESID 71 (Y): C 175.840 175.840 175.170 0.670 RESID 71 (Y): CA 56.810 56.810 56.077 0.734 RESID 71 (Y): CB 42.520 42.520 41.570 0.950 RESID 71 (Y): H 8.810 8.810 9.326 -0.516 RESID 72 (F): N 113.950 113.950 116.582 -2.632 RESID 72 (F): HA 5.000 5.000 5.183 -0.183 RESID 72 (F): C 172.950 172.950 173.434 -0.484 RESID 72 (F): CA 55.710 55.710 56.069 -0.359 RESID 72 (F): CB 40.050 40.050 42.015 -1.965 RESID 72 (F): H 8.470 8.470 8.754 -0.284 RESID 73 (A): N 123.890 123.890 123.596 0.294 RESID 73 (A): HA 4.540 4.540 4.273 0.267 RESID 73 (A): C 176.090 176.090 176.349 -0.259 RESID 73 (A): CA 51.470 51.470 51.880 -0.410 RESID 73 (A): CB 19.980 19.980 19.812 0.168 RESID 73 (A): H 8.850 8.850 8.833 0.017 N HA C CA CB H RESID 14 (G): -1.786 ----- -0.051 0.505 ----- -0.717 RESID 15 (I): -0.463 -0.073 0.877 -0.573 0.977 0.035 RESID 16 (I): 0.533 -0.358 -1.333 0.057 0.021 -0.232 RESID 17 (L): -0.584 -0.100 -0.714 -0.122 -0.008 0.388 RESID 18 (R): -1.217 0.060 -0.755 -0.062 -0.423 -0.360 RESID 19 (Y): -3.382 0.073 -0.249 0.260 0.050 -0.398 RESID 20 (L): -1.466 0.026 1.625 0.746 -0.125 -0.100 RESID 21 (Q): 1.457 -0.175 0.100 0.302 -0.339 0.554 RESID 22 (E): -1.241 -0.066 0.447 -0.204 -0.044 0.343 RESID 23 (Q): -1.267 -0.312 0.521 0.575 0.953 0.167 RESID 24 (N): -2.104 0.160 -0.613 -0.247 0.238 -0.155 RESID 25 (R): -3.801 0.024 -0.807 0.842 -0.593 -0.575 RESID 26 (P): ----- 0.438 ----- -1.036 0.465 ----- RESID 27 (Y): -3.432 0.363 0.124 0.719 3.156 0.007 RESID 28 (S): -1.435 0.343 -0.991 -0.986 0.264 0.862 RESID 29 (A): -0.952 -0.201 -0.435 0.031 0.234 0.918 RESID 30 (Q): -0.715 -0.190 -0.272 0.184 -0.839 0.174 RESID 31 (D): -1.066 0.028 -1.000 -0.402 0.224 -0.296 RESID 32 (V): 0.352 -0.391 -0.866 1.403 -0.825 -0.170 RESID 33 (F): -4.241 0.006 0.177 -0.913 -0.277 0.734 RESID 34 (G): 0.053 ----- 0.302 -0.457 ----- -0.095 RESID 35 (N): -0.872 -0.007 -0.155 -0.562 -0.812 0.406 RESID 36 (L): -1.716 0.202 -0.414 -0.609 1.230 -0.459 RESID 37 (Q): 0.612 -0.051 0.601 1.157 -0.267 -0.961 RESID 38 (K): 1.478 -0.304 -0.272 1.203 -0.989 1.034 RESID 39 (E): -0.941 -0.141 -1.013 -0.148 0.335 0.383 RESID 40 (H): -1.823 -0.016 1.365 0.410 0.973 0.114 RESID 41 (G): -0.020 ----- 0.391 2.012 ----- 0.058 RESID 42 (L): -4.218 -0.109 0.352 -0.583 0.361 -0.851 RESID 43 (G): -0.088 ----- -1.412 -0.055 ----- 0.367 RESID 44 (K): 2.543 -0.288 -1.041 0.764 -1.101 -0.316 RESID 45 (A): -2.936 -0.154 0.662 0.252 -0.541 0.097 RESID 46 (A): -1.396 -0.091 0.647 -0.154 -0.182 -0.644 RESID 47 (V): 1.229 -0.156 -1.077 0.043 -0.537 -0.114 RESID 48 (V): -0.200 -0.111 0.724 -0.297 0.646 0.256 RESID 49 (K): -2.321 0.153 0.332 -0.629 0.225 -0.131 RESID 50 (A): -1.288 -0.006 -0.448 -0.085 0.935 0.117 RESID 51 (L): -0.664 -0.074 -1.009 0.117 -0.797 -0.061 RESID 52 (D): -1.455 -0.019 -0.233 0.411 0.668 -0.160 RESID 53 (Q): -0.344 -0.120 0.008 0.888 0.144 0.125 RESID 54 (L): -0.871 0.017 1.002 -0.011 1.881 -0.028 RESID 55 (A): 1.053 0.030 2.212 0.229 -0.951 0.570 RESID 56 (Q): 4.582 -0.007 0.461 1.166 -0.433 0.611 RESID 57 (E): -1.231 -0.010 -0.386 -0.059 0.596 0.010 RESID 58 (G): 0.902 ----- -0.649 0.261 ----- 0.044 RESID 59 (K): -0.812 -0.327 0.081 0.754 0.346 -0.329 RESID 60 (I): -6.225 0.099 -1.016 -0.703 -0.425 -0.170 RESID 61 (K): -0.453 -0.039 -0.656 -0.748 -0.142 0.045 RESID 62 (E): -1.958 0.130 0.155 -0.890 0.881 -0.093 RESID 63 (K): -0.862 -0.069 -0.713 -0.206 0.066 0.041 RESID 64 (T): -2.700 0.126 -0.039 -0.324 0.417 -0.060 RESID 65 (Y): -0.738 0.196 -0.312 -0.455 1.656 -0.233 RESID 67 (K): -4.168 -0.239 -0.129 0.149 -1.037 -0.490 RESID 68 (Q): -0.676 0.057 -0.467 0.408 0.230 0.287 RESID 69 (K): 2.612 -0.240 0.317 0.589 -1.417 -0.248 RESID 70 (I): -0.321 -0.177 -0.950 -1.430 -0.711 -0.128 RESID 71 (Y): -4.650 0.102 0.670 0.734 0.950 -0.516 RESID 72 (F): -2.632 -0.183 -0.484 -0.359 -1.965 -0.284 RESID 73 (A): 0.294 0.267 -0.259 -0.410 0.168 0.017 DATA CS_STAT_INFO N RMS: 2.137 ppm Count: 58 Average Difference: 1.035 +/- 1.886 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 65 Average Difference: 0.012 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.762 ppm Count: 59 Average Difference: 0.142 +/- 0.755 ppm DATA CS_STAT_INFO CA RMS: 0.669 ppm Count: 60 Average Difference: -0.072 +/- 0.671 ppm DATA CS_STAT_INFO CB RMS: 0.862 ppm Count: 55 Average Difference: -0.054 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 58 Average Difference: 0.011 +/- 0.415 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.162 -0.202 RESID 13 (P): C 177.740 177.740 179.047 -1.307 RESID 13 (P): CA 66.980 66.980 66.122 0.858 RESID 13 (P): CB 30.420 30.420 30.981 -0.561 RESID 14 (G): N 103.910 103.910 105.848 -1.938 RESID 14 (G): C 176.450 176.450 176.526 -0.076 RESID 14 (G): CA 47.200 47.200 46.733 0.467 RESID 14 (G): H 7.620 7.620 8.406 -0.786 RESID 15 (I): N 122.900 122.900 123.359 -0.459 RESID 15 (I): HA 3.470 3.470 3.540 -0.070 RESID 15 (I): C 178.810 178.810 177.987 0.823 RESID 15 (I): CA 64.740 64.740 65.360 -0.620 RESID 15 (I): CB 38.780 38.780 37.778 1.002 RESID 15 (I): H 7.660 7.660 7.709 -0.049 RESID 16 (I): N 120.300 120.300 119.735 0.565 RESID 16 (I): HA 3.330 3.330 3.675 -0.345 RESID 16 (I): C 176.680 176.680 178.015 -1.335 RESID 16 (I): CA 65.450 65.450 65.384 0.066 RESID 16 (I): CB 37.870 37.870 37.871 -0.001 RESID 16 (I): H 8.130 8.130 8.333 -0.203 RESID 17 (L): N 120.680 120.680 121.213 -0.533 RESID 17 (L): HA 3.860 3.860 3.963 -0.103 RESID 17 (L): C 177.830 177.830 178.568 -0.738 RESID 17 (L): CA 58.560 58.560 58.624 -0.064 RESID 17 (L): CB 41.640 41.640 41.617 0.023 RESID 17 (L): H 8.560 8.560 8.187 0.373 RESID 18 (R): N 116.160 116.160 117.555 -1.395 RESID 18 (R): HA 4.080 4.080 4.007 0.073 RESID 18 (R): C 178.250 178.250 178.921 -0.671 RESID 18 (R): CA 59.320 59.320 59.452 -0.132 RESID 18 (R): CB 29.590 29.590 30.003 -0.413 RESID 18 (R): H 7.580 7.580 7.927 -0.347 RESID 19 (Y): N 119.280 119.280 122.472 -3.192 RESID 19 (Y): HA 4.350 4.350 4.229 0.121 RESID 19 (Y): C 177.480 177.480 177.709 -0.229 RESID 19 (Y): CA 61.560 61.560 61.438 0.122 RESID 19 (Y): CB 38.400 38.400 38.252 0.148 RESID 19 (Y): H 7.820 7.820 8.248 -0.428 RESID 20 (L): N 117.650 117.650 118.715 -1.065 RESID 20 (L): HA 3.920 3.920 3.876 0.044 RESID 20 (L): C 181.270 181.270 179.620 1.650 RESID 20 (L): CA 58.350 58.350 57.621 0.729 RESID 20 (L): CB 41.630 41.630 41.701 -0.071 RESID 20 (L): H 8.610 8.610 8.664 -0.054 RESID 21 (Q): N 119.530 119.530 118.564 0.966 RESID 21 (Q): HA 3.920 3.920 4.090 -0.170 RESID 21 (Q): C 177.950 177.950 178.224 -0.274 RESID 21 (Q): CA 58.840 58.840 58.675 0.165 RESID 21 (Q): CB 28.400 28.400 28.836 -0.436 RESID 21 (Q): H 8.630 8.630 8.111 0.519 RESID 22 (E): N 118.500 118.500 118.890 -0.390 RESID 22 (E): HA 4.010 4.010 4.095 -0.085 RESID 22 (E): C 178.790 178.790 178.265 0.525 RESID 22 (E): CA 58.630 58.630 58.630 -0.000 RESID 22 (E): CB 29.870 29.870 29.879 -0.009 RESID 22 (E): H 8.260 8.260 8.078 0.182 RESID 23 (Q): N 115.130 115.130 116.702 -1.572 RESID 23 (Q): HA 3.970 3.970 4.272 -0.302 RESID 23 (Q): C 177.150 177.150 176.631 0.519 RESID 23 (Q): CA 56.500 56.500 56.002 0.498 RESID 23 (Q): CB 30.350 30.350 29.201 1.149 RESID 23 (Q): H 8.110 8.110 7.912 0.198 RESID 24 (N): N 113.770 113.770 115.925 -2.155 RESID 24 (N): HA 4.550 4.550 4.375 0.175 RESID 24 (N): C 173.280 173.280 173.878 -0.598 RESID 24 (N): CA 53.860 53.860 54.134 -0.274 RESID 24 (N): CB 37.840 37.840 37.585 0.255 RESID 24 (N): H 8.000 8.000 8.195 -0.195 RESID 25 (R): N 113.220 113.220 117.080 -3.860 RESID 25 (R): HA 4.730 4.730 4.684 0.046 RESID 25 (R): C 172.740 172.740 173.432 -0.692 RESID 25 (R): CA 53.390 53.390 52.513 0.877 RESID 25 (R): CB 31.500 31.500 32.108 -0.608 RESID 25 (R): H 7.100 7.100 7.668 -0.568 RESID 26 (P): HA 5.300 5.300 4.730 0.570 RESID 26 (P): CA 61.330 61.330 62.404 -1.074 RESID 26 (P): CB 32.690 32.690 32.115 0.575 RESID 27 (Y): N 118.560 118.560 122.545 -3.985 RESID 27 (Y): HA 5.160 5.160 4.778 0.382 RESID 27 (Y): C 175.960 175.960 175.833 0.127 RESID 27 (Y): CA 57.620 57.620 56.825 0.795 RESID 27 (Y): CB 45.830 45.830 42.554 3.276 RESID 27 (Y): H 9.040 9.040 8.913 0.127 RESID 28 (S): N 117.540 117.540 118.870 -1.330 RESID 28 (S): HA 5.290 5.290 4.955 0.335 RESID 28 (S): C 175.120 175.120 176.095 -0.975 RESID 28 (S): CA 56.790 56.790 57.635 -0.845 RESID 28 (S): CB 65.290 65.290 65.066 0.224 RESID 28 (S): H 9.590 9.590 9.235 0.355 RESID 29 (A): N 122.480 122.480 122.842 -0.362 RESID 29 (A): HA 3.890 3.890 4.142 -0.252 RESID 29 (A): C 179.570 179.570 180.002 -0.432 RESID 29 (A): CA 55.690 55.690 55.672 0.018 RESID 29 (A): CB 18.940 18.940 18.633 0.307 RESID 29 (A): H 9.830 9.830 8.936 0.894 RESID 30 (Q): N 116.680 116.680 116.874 -0.194 RESID 30 (Q): HA 4.000 4.000 4.342 -0.342 RESID 30 (Q): C 178.110 178.110 178.533 -0.423 RESID 30 (Q): CA 59.020 59.020 58.063 0.957 RESID 30 (Q): CB 27.910 27.910 28.394 -0.484 RESID 30 (Q): H 8.580 8.580 7.844 0.736 RESID 31 (D): N 120.540 120.540 122.092 -1.552 RESID 31 (D): HA 4.570 4.570 4.514 0.056 RESID 31 (D): C 178.000 178.000 178.946 -0.946 RESID 31 (D): CA 57.070 57.070 57.650 -0.580 RESID 31 (D): CB 41.010 41.010 40.661 0.349 RESID 31 (D): H 7.950 7.950 8.323 -0.373 RESID 32 (V): N 120.050 120.050 119.442 0.608 RESID 32 (V): HA 3.110 3.110 3.479 -0.369 RESID 32 (V): C 176.700 176.700 177.598 -0.898 RESID 32 (V): CA 67.680 67.680 66.173 1.507 RESID 32 (V): CB 31.010 31.010 31.802 -0.792 RESID 32 (V): H 8.220 8.220 8.239 -0.019 RESID 33 (F): N 116.980 116.980 121.189 -4.209 RESID 33 (F): HA 4.130 4.130 4.112 0.018 RESID 33 (F): C 177.340 177.340 177.166 0.174 RESID 33 (F): CA 60.180 60.180 61.114 -0.934 RESID 33 (F): CB 38.420 38.420 38.700 -0.280 RESID 33 (F): H 8.290 8.290 7.504 0.786 RESID 34 (G): N 105.970 105.970 105.830 0.140 RESID 34 (G): C 176.440 176.440 176.096 0.344 RESID 34 (G): CA 46.760 46.760 47.218 -0.458 RESID 34 (G): H 8.560 8.560 8.585 -0.025 RESID 35 (N): N 119.330 119.330 120.051 -0.721 RESID 35 (N): HA 4.500 4.500 4.512 -0.012 RESID 35 (N): C 177.080 177.080 177.301 -0.221 RESID 35 (N): CA 54.580 54.580 55.069 -0.489 RESID 35 (N): CB 37.710 37.710 38.517 -0.807 RESID 35 (N): H 8.270 8.270 7.988 0.282 RESID 36 (L): N 117.960 117.960 119.625 -1.665 RESID 36 (L): HA 4.480 4.480 4.284 0.196 RESID 36 (L): C 177.990 177.990 178.168 -0.178 RESID 36 (L): CA 55.090 55.090 55.559 -0.469 RESID 36 (L): CB 42.270 42.270 41.156 1.114 RESID 36 (L): H 7.450 7.450 7.803 -0.353 RESID 37 (Q): N 121.190 121.190 120.823 0.367 RESID 37 (Q): HA 3.850 3.850 3.787 0.063 RESID 37 (Q): C 178.240 178.240 177.714 0.526 RESID 37 (Q): CA 60.280 60.280 59.513 0.767 RESID 37 (Q): CB 27.980 27.980 28.202 -0.222 RESID 37 (Q): H 7.310 7.310 8.039 -0.729 RESID 38 (K): N 119.590 119.590 117.436 2.154 RESID 38 (K): HA 3.860 3.860 4.112 -0.252 RESID 38 (K): C 178.090 178.090 178.175 -0.085 RESID 38 (K): CA 59.400 59.400 58.196 1.204 RESID 38 (K): CB 31.700 31.700 32.387 -0.687 RESID 38 (K): H 8.500 8.500 8.009 0.491 RESID 39 (E): N 116.720 116.720 117.632 -0.912 RESID 39 (E): HA 3.920 3.920 4.073 -0.153 RESID 39 (E): C 176.580 176.580 177.793 -1.213 RESID 39 (E): CA 58.250 58.250 58.396 -0.146 RESID 39 (E): CB 30.480 30.480 30.188 0.292 RESID 39 (E): H 8.290 8.290 8.099 0.191 RESID 40 (H): N 112.640 112.640 114.588 -1.948 RESID 40 (H): HA 4.710 4.710 4.717 -0.007 RESID 40 (H): C 176.970 176.970 175.722 1.248 RESID 40 (H): CA 56.630 56.630 56.299 0.331 RESID 40 (H): CB 32.970 32.970 31.913 1.057 RESID 40 (H): H 7.640 7.640 7.688 -0.048 RESID 41 (G): N 108.210 108.210 108.307 -0.097 RESID 41 (G): C 174.560 174.560 174.208 0.352 RESID 41 (G): CA 47.180 47.180 45.290 1.890 RESID 41 (G): H 8.100 8.100 8.181 -0.081 RESID 42 (L): N 117.300 117.300 121.574 -4.274 RESID 42 (L): HA 4.310 4.310 4.413 -0.103 RESID 42 (L): C 177.790 177.790 177.459 0.331 RESID 42 (L): CA 54.410 54.410 54.885 -0.475 RESID 42 (L): CB 42.820 42.820 42.442 0.378 RESID 42 (L): H 6.850 6.850 7.311 -0.461 RESID 43 (G): N 109.450 109.450 109.432 0.018 RESID 43 (G): C 173.630 173.630 175.027 -1.397 RESID 43 (G): CA 44.340 44.340 44.387 -0.047 RESID 43 (G): H 8.690 8.690 8.336 0.354 RESID 44 (K): N 123.130 123.130 120.683 2.447 RESID 44 (K): HA 3.180 3.180 3.462 -0.282 RESID 44 (K): C 177.960 177.960 178.997 -1.037 RESID 44 (K): CA 60.450 60.450 59.673 0.777 RESID 44 (K): CB 30.950 30.950 32.040 -1.090 RESID 44 (K): H 8.320 8.320 8.624 -0.304 RESID 45 (A): N 119.150 119.150 122.098 -2.948 RESID 45 (A): HA 3.970 3.970 4.118 -0.148 RESID 45 (A): C 180.320 180.320 179.609 0.711 RESID 45 (A): CA 54.980 54.980 54.766 0.214 RESID 45 (A): CB 17.380 17.380 17.924 -0.544 RESID 45 (A): H 8.360 8.360 8.255 0.105 RESID 46 (A): N 120.560 120.560 121.892 -1.332 RESID 46 (A): HA 4.030 4.030 4.102 -0.072 RESID 46 (A): C 180.760 180.760 180.162 0.598 RESID 46 (A): CA 54.530 54.530 54.746 -0.216 RESID 46 (A): CB 18.070 18.070 18.212 -0.142 RESID 46 (A): H 7.530 7.530 8.273 -0.743 RESID 47 (V): N 120.280 120.280 118.891 1.389 RESID 47 (V): HA 3.380 3.380 3.526 -0.146 RESID 47 (V): C 176.860 176.860 177.947 -1.087 RESID 47 (V): CA 66.720 66.720 66.634 0.086 RESID 47 (V): CB 31.420 31.420 31.927 -0.507 RESID 47 (V): H 7.910 7.910 7.978 -0.068 RESID 48 (V): N 119.370 119.370 119.673 -0.303 RESID 48 (V): HA 3.350 3.350 3.461 -0.111 RESID 48 (V): C 178.200 178.200 177.745 0.455 RESID 48 (V): CA 66.860 66.860 67.067 -0.206 RESID 48 (V): CB 31.980 31.980 31.354 0.626 RESID 48 (V): H 8.240 8.240 7.948 0.292 RESID 49 (K): N 117.640 117.640 119.001 -1.361 RESID 49 (K): HA 4.080 4.080 3.995 0.085 RESID 49 (K): C 178.920 178.920 178.904 0.016 RESID 49 (K): CA 58.990 58.990 59.581 -0.591 RESID 49 (K): CB 32.520 32.520 32.145 0.375 RESID 49 (K): H 7.830 7.830 8.142 -0.312 RESID 50 (A): N 120.810 120.810 122.930 -2.120 RESID 50 (A): HA 4.060 4.060 4.117 -0.057 RESID 50 (A): C 179.390 179.390 179.627 -0.237 RESID 50 (A): CA 54.800 54.800 54.874 -0.074 RESID 50 (A): CB 19.000 19.000 18.064 0.936 RESID 50 (A): H 7.920 7.920 7.782 0.138 RESID 51 (L): N 118.510 118.510 119.364 -0.854 RESID 51 (L): HA 3.560 3.560 3.616 -0.056 RESID 51 (L): C 177.800 177.800 178.758 -0.958 RESID 51 (L): CA 58.210 58.210 58.066 0.144 RESID 51 (L): CB 40.290 40.290 41.095 -0.805 RESID 51 (L): H 8.210 8.210 8.184 0.026 RESID 52 (D): N 116.940 116.940 118.282 -1.342 RESID 52 (D): HA 4.520 4.520 4.490 0.030 RESID 52 (D): C 178.800 178.800 178.898 -0.098 RESID 52 (D): CA 57.400 57.400 57.164 0.236 RESID 52 (D): CB 40.910 40.910 40.151 0.759 RESID 52 (D): H 7.710 7.710 7.841 -0.131 RESID 53 (Q): N 120.360 120.360 120.979 -0.619 RESID 53 (Q): HA 3.980 3.980 4.078 -0.098 RESID 53 (Q): C 178.310 178.310 178.379 -0.069 RESID 53 (Q): CA 59.370 59.370 58.463 0.907 RESID 53 (Q): CB 28.340 28.340 28.317 0.023 RESID 53 (Q): H 8.200 8.200 7.996 0.204 RESID 54 (L): N 118.990 118.990 119.209 -0.219 RESID 54 (L): HA 3.980 3.980 4.099 -0.119 RESID 54 (L): C 179.660 179.660 178.996 0.664 RESID 54 (L): CA 57.750 57.750 57.575 0.174 RESID 54 (L): CB 43.440 43.440 41.668 1.772 RESID 54 (L): H 8.500 8.500 8.389 0.111 RESID 55 (A): N 122.270 122.270 121.712 0.558 RESID 55 (A): HA 4.370 4.370 4.309 0.061 RESID 55 (A): C 181.940 181.940 179.973 1.967 RESID 55 (A): CA 54.710 54.710 54.584 0.126 RESID 55 (A): CB 17.590 17.590 18.649 -1.059 RESID 55 (A): H 8.350 8.350 7.861 0.489 RESID 56 (Q): N 122.320 122.320 117.658 4.662 RESID 56 (Q): HA 4.070 4.070 4.084 -0.014 RESID 56 (Q): C 178.840 178.840 178.439 0.401 RESID 56 (Q): CA 59.180 59.180 58.130 1.050 RESID 56 (Q): CB 28.050 28.050 28.881 -0.831 RESID 56 (Q): H 8.610 8.610 8.169 0.441 RESID 57 (E): N 115.890 115.890 117.328 -1.438 RESID 57 (E): HA 4.220 4.220 4.192 0.028 RESID 57 (E): C 177.000 177.000 177.309 -0.309 RESID 57 (E): CA 56.680 56.680 56.904 -0.224 RESID 57 (E): CB 30.790 30.790 30.120 0.669 RESID 57 (E): H 8.060 8.060 7.833 0.227 RESID 58 (G): N 107.440 107.440 106.196 1.244 RESID 58 (G): C 174.340 174.340 175.261 -0.921 RESID 58 (G): CA 45.580 45.580 45.472 0.108 RESID 58 (G): H 7.920 7.920 7.902 0.018 RESID 59 (K): N 118.190 118.190 119.036 -0.846 RESID 59 (K): HA 4.160 4.160 4.411 -0.251 RESID 59 (K): C 176.150 176.150 176.302 -0.152 RESID 59 (K): CA 57.790 57.790 57.007 0.783 RESID 59 (K): CB 34.180 34.180 33.415 0.765 RESID 59 (K): H 8.170 8.170 8.630 -0.460 RESID 60 (I): N 107.860 107.860 113.029 -5.169 RESID 60 (I): HA 4.570 4.570 4.497 0.073 RESID 60 (I): C 172.900 172.900 174.107 -1.207 RESID 60 (I): CA 58.540 58.540 59.291 -0.750 RESID 60 (I): CB 40.910 40.910 41.699 -0.789 RESID 60 (I): H 7.140 7.140 7.272 -0.132 RESID 61 (K): N 119.750 119.750 120.571 -0.821 RESID 61 (K): HA 4.410 4.410 4.535 -0.125 RESID 61 (K): C 173.930 173.930 174.597 -0.667 RESID 61 (K): CA 54.260 54.260 54.757 -0.497 RESID 61 (K): CB 34.670 34.670 35.078 -0.408 RESID 61 (K): H 8.670 8.670 8.399 0.271 RESID 62 (E): N 117.580 117.580 122.637 -5.057 RESID 62 (E): HA 5.140 5.140 4.983 0.157 RESID 62 (E): C 175.630 175.630 175.664 -0.034 RESID 62 (E): CA 53.580 53.580 54.623 -1.043 RESID 62 (E): CB 33.910 33.910 32.291 1.619 RESID 62 (E): H 8.130 8.130 8.488 -0.358 RESID 63 (K): N 122.890 122.890 127.018 -4.128 RESID 63 (K): HA 4.550 4.550 4.785 -0.235 RESID 63 (K): C 174.510 174.510 175.404 -0.894 RESID 63 (K): CA 55.010 55.010 54.856 0.154 RESID 63 (K): CB 36.280 36.280 36.189 0.091 RESID 63 (K): H 8.880 8.880 8.988 -0.108 RESID 64 (T): N 117.560 117.560 119.993 -2.433 RESID 64 (T): HA 4.760 4.760 4.848 -0.088 RESID 64 (T): C 173.870 173.870 174.067 -0.197 RESID 64 (T): CA 62.120 62.120 62.297 -0.177 RESID 64 (T): CB 69.740 69.740 69.573 0.167 RESID 64 (T): H 8.410 8.410 8.631 -0.221 RESID 65 (Y): N 127.630 127.630 130.233 -2.603 RESID 65 (Y): HA 4.710 4.710 4.418 0.292 RESID 65 (Y): C 175.780 175.780 175.904 -0.124 RESID 65 (Y): CA 56.530 56.530 56.801 -0.271 RESID 65 (Y): CB 39.220 39.220 38.131 1.089 RESID 65 (Y): H 8.770 8.770 8.739 0.031 RESID 67 (K): N 120.220 120.220 124.254 -4.034 RESID 67 (K): HA 4.200 4.200 4.467 -0.267 RESID 67 (K): C 175.890 175.890 175.652 0.238 RESID 67 (K): CA 56.300 56.300 55.860 0.440 RESID 67 (K): CB 32.180 32.180 33.225 -1.046 RESID 67 (K): H 8.110 8.110 8.510 -0.400 RESID 68 (Q): N 119.090 119.090 119.884 -0.794 RESID 68 (Q): HA 4.680 4.680 4.607 0.073 RESID 68 (Q): C 174.080 174.080 174.745 -0.665 RESID 68 (Q): CA 54.800 54.800 54.221 0.579 RESID 68 (Q): CB 31.590 31.590 31.338 0.252 RESID 68 (Q): H 7.920 7.920 7.911 0.009 RESID 69 (K): N 123.400 123.400 121.125 2.275 RESID 69 (K): HA 4.740 4.740 4.879 -0.139 RESID 69 (K): C 175.820 175.820 175.511 0.309 RESID 69 (K): CA 56.090 56.090 55.688 0.402 RESID 69 (K): CB 33.910 33.910 34.905 -0.995 RESID 69 (K): H 8.370 8.370 8.587 -0.217 RESID 70 (I): N 120.640 120.640 122.183 -1.543 RESID 70 (I): HA 4.560 4.560 4.660 -0.100 RESID 70 (I): C 173.330 173.330 174.193 -0.863 RESID 70 (I): CA 59.050 59.050 60.421 -1.371 RESID 70 (I): CB 40.680 40.680 41.150 -0.470 RESID 70 (I): H 8.780 8.780 8.871 -0.091 RESID 71 (Y): N 120.200 120.200 125.093 -4.893 RESID 71 (Y): HA 5.590 5.590 5.711 -0.121 RESID 71 (Y): C 175.840 175.840 175.237 0.603 RESID 71 (Y): CA 56.810 56.810 55.876 0.934 RESID 71 (Y): CB 42.520 42.520 41.702 0.818 RESID 71 (Y): H 8.810 8.810 9.290 -0.480 RESID 72 (F): N 113.950 113.950 117.122 -3.172 RESID 72 (F): HA 5.000 5.000 5.188 -0.188 RESID 72 (F): C 172.950 172.950 173.373 -0.423 RESID 72 (F): CA 55.710 55.710 55.982 -0.272 RESID 72 (F): CB 40.050 40.050 42.129 -2.079 RESID 72 (F): H 8.470 8.470 8.718 -0.248 RESID 73 (A): N 123.890 123.890 123.447 0.443 RESID 73 (A): HA 4.540 4.540 4.282 0.258 RESID 73 (A): C 176.090 176.090 176.289 -0.199 RESID 73 (A): CA 51.470 51.470 51.823 -0.353 RESID 73 (A): CB 19.980 19.980 19.953 0.027 RESID 73 (A): H 8.850 8.850 8.873 -0.023 N HA C CA CB H RESID 14 (G): -1.938 ----- -0.076 0.467 ----- -0.786 RESID 15 (I): -0.459 -0.070 0.823 -0.620 1.002 -0.049 RESID 16 (I): 0.565 -0.345 -1.335 0.066 -0.001 -0.203 RESID 17 (L): -0.533 -0.103 -0.738 -0.064 0.023 0.373 RESID 18 (R): -1.395 0.073 -0.671 -0.132 -0.413 -0.347 RESID 19 (Y): -3.192 0.121 -0.229 0.122 0.148 -0.428 RESID 20 (L): -1.065 0.044 1.650 0.729 -0.071 -0.054 RESID 21 (Q): 0.966 -0.170 -0.274 0.165 -0.436 0.519 RESID 22 (E): -0.390 -0.085 0.525 -0.000 -0.009 0.182 RESID 23 (Q): -1.572 -0.302 0.519 0.498 1.149 0.198 RESID 24 (N): -2.155 0.175 -0.598 -0.274 0.255 -0.195 RESID 25 (R): -3.860 0.046 -0.692 0.877 -0.608 -0.568 RESID 26 (P): ----- 0.570 ----- -1.074 0.575 ----- RESID 27 (Y): -3.985 0.382 0.127 0.795 3.276 0.127 RESID 28 (S): -1.330 0.335 -0.975 -0.845 0.224 0.355 RESID 29 (A): -0.362 -0.252 -0.432 0.018 0.307 0.894 RESID 30 (Q): -0.194 -0.342 -0.423 0.957 -0.484 0.736 RESID 31 (D): -1.552 0.056 -0.946 -0.580 0.349 -0.373 RESID 32 (V): 0.608 -0.369 -0.898 1.507 -0.792 -0.019 RESID 33 (F): -4.209 0.018 0.174 -0.934 -0.280 0.786 RESID 34 (G): 0.140 ----- 0.344 -0.458 ----- -0.025 RESID 35 (N): -0.721 -0.012 -0.221 -0.489 -0.807 0.282 RESID 36 (L): -1.665 0.196 -0.178 -0.469 1.114 -0.353 RESID 37 (Q): 0.367 0.063 0.526 0.767 -0.222 -0.729 RESID 38 (K): 2.154 -0.252 -0.085 1.204 -0.687 0.491 RESID 39 (E): -0.912 -0.153 -1.213 -0.146 0.292 0.191 RESID 40 (H): -1.948 -0.007 1.248 0.331 1.057 -0.048 RESID 41 (G): -0.097 ----- 0.352 1.890 ----- -0.081 RESID 42 (L): -4.274 -0.103 0.331 -0.475 0.378 -0.461 RESID 43 (G): 0.018 ----- -1.397 -0.047 ----- 0.354 RESID 44 (K): 2.447 -0.282 -1.037 0.777 -1.090 -0.304 RESID 45 (A): -2.948 -0.148 0.711 0.214 -0.544 0.105 RESID 46 (A): -1.332 -0.072 0.598 -0.216 -0.142 -0.743 RESID 47 (V): 1.389 -0.146 -1.087 0.086 -0.507 -0.068 RESID 48 (V): -0.303 -0.111 0.455 -0.206 0.626 0.292 RESID 49 (K): -1.361 0.085 0.016 -0.591 0.375 -0.312 RESID 50 (A): -2.120 -0.057 -0.237 -0.074 0.936 0.138 RESID 51 (L): -0.854 -0.056 -0.958 0.144 -0.805 0.026 RESID 52 (D): -1.342 0.030 -0.098 0.236 0.759 -0.131 RESID 53 (Q): -0.619 -0.098 -0.069 0.907 0.023 0.204 RESID 54 (L): -0.219 -0.119 0.664 0.174 1.772 0.111 RESID 55 (A): 0.558 0.061 1.967 0.126 -1.059 0.489 RESID 56 (Q): 4.662 -0.014 0.401 1.050 -0.831 0.441 RESID 57 (E): -1.438 0.028 -0.309 -0.224 0.669 0.227 RESID 58 (G): 1.244 ----- -0.921 0.108 ----- 0.018 RESID 59 (K): -0.846 -0.251 -0.152 0.783 0.765 -0.460 RESID 60 (I): -5.169 0.073 -1.207 -0.750 -0.789 -0.132 RESID 61 (K): -0.821 -0.125 -0.667 -0.497 -0.408 0.271 RESID 62 (E): -5.057 0.157 -0.034 -1.043 1.619 -0.358 RESID 63 (K): -4.128 -0.235 -0.894 0.154 0.091 -0.108 RESID 64 (T): -2.433 -0.088 -0.197 -0.177 0.167 -0.221 RESID 65 (Y): -2.603 0.292 -0.124 -0.271 1.089 0.031 RESID 67 (K): -4.034 -0.267 0.238 0.440 -1.046 -0.400 RESID 68 (Q): -0.794 0.073 -0.665 0.579 0.252 0.009 RESID 69 (K): 2.275 -0.139 0.309 0.402 -0.995 -0.217 RESID 70 (I): -1.543 -0.100 -0.863 -1.371 -0.470 -0.091 RESID 71 (Y): -4.893 -0.121 0.603 0.934 0.818 -0.480 RESID 72 (F): -3.172 -0.188 -0.423 -0.272 -2.079 -0.248 RESID 73 (A): 0.443 0.258 -0.199 -0.353 0.027 -0.023 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 58 Average Difference: 1.172 +/- 1.991 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 65 Average Difference: 0.014 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.743 ppm Count: 59 Average Difference: 0.174 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 0.659 ppm Count: 60 Average Difference: -0.095 +/- 0.658 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 55 Average Difference: -0.073 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 58 Average Difference: 0.020 +/- 0.370 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.161 -0.201 RESID 13 (P): C 177.740 177.740 179.066 -1.326 RESID 13 (P): CA 66.980 66.980 66.145 0.835 RESID 13 (P): CB 30.420 30.420 30.969 -0.549 RESID 14 (G): N 103.910 103.910 105.876 -1.966 RESID 14 (G): C 176.450 176.450 176.527 -0.077 RESID 14 (G): CA 47.200 47.200 46.721 0.479 RESID 14 (G): H 7.620 7.620 8.405 -0.785 RESID 15 (I): N 122.900 122.900 123.361 -0.461 RESID 15 (I): HA 3.470 3.470 3.563 -0.093 RESID 15 (I): C 178.810 178.810 177.989 0.821 RESID 15 (I): CA 64.740 64.740 65.368 -0.628 RESID 15 (I): CB 38.780 38.780 37.797 0.983 RESID 15 (I): H 7.660 7.660 7.731 -0.071 RESID 16 (I): N 120.300 120.300 119.857 0.443 RESID 16 (I): HA 3.330 3.330 3.676 -0.346 RESID 16 (I): C 176.680 176.680 177.995 -1.315 RESID 16 (I): CA 65.450 65.450 65.422 0.028 RESID 16 (I): CB 37.870 37.870 37.873 -0.003 RESID 16 (I): H 8.130 8.130 8.376 -0.246 RESID 17 (L): N 120.680 120.680 121.055 -0.375 RESID 17 (L): HA 3.860 3.860 3.967 -0.107 RESID 17 (L): C 177.830 177.830 178.330 -0.500 RESID 17 (L): CA 58.560 58.560 58.551 0.009 RESID 17 (L): CB 41.640 41.640 41.529 0.111 RESID 17 (L): H 8.560 8.560 8.205 0.355 RESID 18 (R): N 116.160 116.160 118.401 -2.241 RESID 18 (R): HA 4.080 4.080 3.928 0.152 RESID 18 (R): C 178.250 178.250 178.455 -0.205 RESID 18 (R): CA 59.320 59.320 59.449 -0.129 RESID 18 (R): CB 29.590 29.590 29.938 -0.348 RESID 18 (R): H 7.580 7.580 8.007 -0.427 RESID 19 (Y): N 119.280 119.280 120.945 -1.665 RESID 19 (Y): HA 4.350 4.350 4.196 0.154 RESID 19 (Y): C 177.480 177.480 177.896 -0.416 RESID 19 (Y): CA 61.560 61.560 61.434 0.126 RESID 19 (Y): CB 38.400 38.400 38.250 0.150 RESID 19 (Y): H 7.820 7.820 8.101 -0.281 RESID 20 (L): N 117.650 117.650 118.515 -0.865 RESID 20 (L): HA 3.920 3.920 3.835 0.085 RESID 20 (L): C 181.270 181.270 179.603 1.667 RESID 20 (L): CA 58.350 58.350 57.566 0.784 RESID 20 (L): CB 41.630 41.630 41.679 -0.049 RESID 20 (L): H 8.610 8.610 8.638 -0.028 RESID 21 (Q): N 119.530 119.530 118.862 0.668 RESID 21 (Q): HA 3.920 3.920 4.084 -0.164 RESID 21 (Q): C 177.950 177.950 178.268 -0.318 RESID 21 (Q): CA 58.840 58.840 58.762 0.078 RESID 21 (Q): CB 28.400 28.400 28.824 -0.424 RESID 21 (Q): H 8.630 8.630 8.139 0.491 RESID 22 (E): N 118.500 118.500 118.796 -0.296 RESID 22 (E): HA 4.010 4.010 4.098 -0.088 RESID 22 (E): C 178.790 178.790 178.257 0.533 RESID 22 (E): CA 58.630 58.630 58.600 0.030 RESID 22 (E): CB 29.870 29.870 29.882 -0.012 RESID 22 (E): H 8.260 8.260 8.100 0.160 RESID 23 (Q): N 115.130 115.130 116.836 -1.706 RESID 23 (Q): HA 3.970 3.970 4.265 -0.295 RESID 23 (Q): C 177.150 177.150 176.659 0.491 RESID 23 (Q): CA 56.500 56.500 56.081 0.419 RESID 23 (Q): CB 30.350 30.350 29.192 1.157 RESID 23 (Q): H 8.110 8.110 7.816 0.294 RESID 24 (N): N 113.770 113.770 115.989 -2.219 RESID 24 (N): HA 4.550 4.550 4.379 0.171 RESID 24 (N): C 173.280 173.280 173.873 -0.593 RESID 24 (N): CA 53.860 53.860 54.135 -0.275 RESID 24 (N): CB 37.840 37.840 37.566 0.274 RESID 24 (N): H 8.000 8.000 8.201 -0.201 RESID 25 (R): N 113.220 113.220 116.963 -3.743 RESID 25 (R): HA 4.730 4.730 4.672 0.058 RESID 25 (R): C 172.740 172.740 173.331 -0.591 RESID 25 (R): CA 53.390 53.390 52.559 0.831 RESID 25 (R): CB 31.500 31.500 32.108 -0.608 RESID 25 (R): H 7.100 7.100 7.725 -0.625 RESID 26 (P): HA 5.300 5.300 4.682 0.618 RESID 26 (P): CA 61.330 61.330 62.411 -1.081 RESID 26 (P): CB 32.690 32.690 31.989 0.701 RESID 27 (Y): N 118.560 118.560 123.048 -4.488 RESID 27 (Y): HA 5.160 5.160 4.901 0.259 RESID 27 (Y): C 175.960 175.960 175.854 0.106 RESID 27 (Y): CA 57.620 57.620 56.805 0.815 RESID 27 (Y): CB 45.830 45.830 42.476 3.354 RESID 27 (Y): H 9.040 9.040 8.824 0.216 RESID 28 (S): N 117.540 117.540 119.065 -1.525 RESID 28 (S): HA 5.290 5.290 5.081 0.209 RESID 28 (S): C 175.120 175.120 176.139 -1.019 RESID 28 (S): CA 56.790 56.790 57.555 -0.765 RESID 28 (S): CB 65.290 65.290 65.150 0.140 RESID 28 (S): H 9.590 9.590 9.321 0.269 RESID 29 (A): N 122.480 122.480 123.343 -0.863 RESID 29 (A): HA 3.890 3.890 4.091 -0.201 RESID 29 (A): C 179.570 179.570 180.038 -0.468 RESID 29 (A): CA 55.690 55.690 55.711 -0.021 RESID 29 (A): CB 18.940 18.940 18.676 0.264 RESID 29 (A): H 9.830 9.830 8.954 0.876 RESID 30 (Q): N 116.680 116.680 117.596 -0.916 RESID 30 (Q): HA 4.000 4.000 4.192 -0.192 RESID 30 (Q): C 178.110 178.110 178.445 -0.335 RESID 30 (Q): CA 59.020 59.020 58.911 0.109 RESID 30 (Q): CB 27.910 27.910 28.656 -0.746 RESID 30 (Q): H 8.580 8.580 8.431 0.149 RESID 31 (D): N 120.540 120.540 121.693 -1.153 RESID 31 (D): HA 4.570 4.570 4.507 0.063 RESID 31 (D): C 178.000 178.000 178.970 -0.970 RESID 31 (D): CA 57.070 57.070 57.552 -0.482 RESID 31 (D): CB 41.010 41.010 40.768 0.242 RESID 31 (D): H 7.950 7.950 8.240 -0.290 RESID 32 (V): N 120.050 120.050 119.589 0.461 RESID 32 (V): HA 3.110 3.110 3.464 -0.354 RESID 32 (V): C 176.700 176.700 177.753 -1.053 RESID 32 (V): CA 67.680 67.680 66.076 1.604 RESID 32 (V): CB 31.010 31.010 31.859 -0.849 RESID 32 (V): H 8.220 8.220 8.357 -0.137 RESID 33 (F): N 116.980 116.980 121.363 -4.383 RESID 33 (F): HA 4.130 4.130 4.119 0.011 RESID 33 (F): C 177.340 177.340 177.127 0.213 RESID 33 (F): CA 60.180 60.180 60.891 -0.711 RESID 33 (F): CB 38.420 38.420 38.648 -0.228 RESID 33 (F): H 8.290 8.290 7.742 0.548 RESID 34 (G): N 105.970 105.970 105.516 0.454 RESID 34 (G): C 176.440 176.440 176.099 0.341 RESID 34 (G): CA 46.760 46.760 47.028 -0.268 RESID 34 (G): H 8.560 8.560 8.544 0.016 RESID 35 (N): N 119.330 119.330 119.729 -0.399 RESID 35 (N): HA 4.500 4.500 4.506 -0.006 RESID 35 (N): C 177.080 177.080 176.943 0.137 RESID 35 (N): CA 54.580 54.580 54.892 -0.312 RESID 35 (N): CB 37.710 37.710 38.589 -0.879 RESID 35 (N): H 8.270 8.270 7.944 0.326 RESID 36 (L): N 117.960 117.960 118.878 -0.918 RESID 36 (L): HA 4.480 4.480 4.472 0.008 RESID 36 (L): C 177.990 177.990 178.020 -0.030 RESID 36 (L): CA 55.090 55.090 54.916 0.174 RESID 36 (L): CB 42.270 42.270 41.219 1.051 RESID 36 (L): H 7.450 7.450 7.688 -0.238 RESID 37 (Q): N 121.190 121.190 121.235 -0.045 RESID 37 (Q): HA 3.850 3.850 3.992 -0.142 RESID 37 (Q): C 178.240 178.240 177.660 0.580 RESID 37 (Q): CA 60.280 60.280 59.262 1.018 RESID 37 (Q): CB 27.980 27.980 28.345 -0.365 RESID 37 (Q): H 7.310 7.310 8.007 -0.697 RESID 38 (K): N 119.590 119.590 118.120 1.470 RESID 38 (K): HA 3.860 3.860 4.228 -0.368 RESID 38 (K): C 178.090 178.090 178.261 -0.171 RESID 38 (K): CA 59.400 59.400 58.110 1.290 RESID 38 (K): CB 31.700 31.700 32.718 -1.018 RESID 38 (K): H 8.500 8.500 7.807 0.693 RESID 39 (E): N 116.720 116.720 117.398 -0.678 RESID 39 (E): HA 3.920 3.920 4.095 -0.175 RESID 39 (E): C 176.580 176.580 177.265 -0.685 RESID 39 (E): CA 58.250 58.250 58.189 0.061 RESID 39 (E): CB 30.480 30.480 30.169 0.311 RESID 39 (E): H 8.290 8.290 8.246 0.044 RESID 40 (H): N 112.640 112.640 114.684 -2.044 RESID 40 (H): HA 4.710 4.710 4.731 -0.021 RESID 40 (H): C 176.970 176.970 175.487 1.483 RESID 40 (H): CA 56.630 56.630 56.259 0.371 RESID 40 (H): CB 32.970 32.970 32.311 0.659 RESID 40 (H): H 7.640 7.640 7.523 0.117 RESID 41 (G): N 108.210 108.210 108.369 -0.159 RESID 41 (G): C 174.560 174.560 174.149 0.411 RESID 41 (G): CA 47.180 47.180 45.193 1.987 RESID 41 (G): H 8.100 8.100 8.052 0.048 RESID 42 (L): N 117.300 117.300 121.679 -4.379 RESID 42 (L): HA 4.310 4.310 4.413 -0.103 RESID 42 (L): C 177.790 177.790 177.518 0.272 RESID 42 (L): CA 54.410 54.410 54.955 -0.545 RESID 42 (L): CB 42.820 42.820 42.428 0.392 RESID 42 (L): H 6.850 6.850 7.751 -0.901 RESID 43 (G): N 109.450 109.450 109.598 -0.148 RESID 43 (G): C 173.630 173.630 174.661 -1.031 RESID 43 (G): CA 44.340 44.340 44.584 -0.244 RESID 43 (G): H 8.690 8.690 8.370 0.320 RESID 44 (K): N 123.130 123.130 122.101 1.029 RESID 44 (K): HA 3.180 3.180 3.294 -0.114 RESID 44 (K): C 177.960 177.960 178.515 -0.555 RESID 44 (K): CA 60.450 60.450 59.105 1.345 RESID 44 (K): CB 30.950 30.950 31.840 -0.890 RESID 44 (K): H 8.320 8.320 8.670 -0.350 RESID 45 (A): N 119.150 119.150 121.402 -2.252 RESID 45 (A): HA 3.970 3.970 4.097 -0.127 RESID 45 (A): C 180.320 180.320 179.453 0.867 RESID 45 (A): CA 54.980 54.980 54.664 0.315 RESID 45 (A): CB 17.380 17.380 17.875 -0.495 RESID 45 (A): H 8.360 8.360 8.338 0.022 RESID 46 (A): N 120.560 120.560 121.945 -1.385 RESID 46 (A): HA 4.030 4.030 4.119 -0.089 RESID 46 (A): C 180.760 180.760 180.116 0.644 RESID 46 (A): CA 54.530 54.530 54.666 -0.136 RESID 46 (A): CB 18.070 18.070 18.221 -0.152 RESID 46 (A): H 7.530 7.530 8.169 -0.639 RESID 47 (V): N 120.280 120.280 119.250 1.030 RESID 47 (V): HA 3.380 3.380 3.515 -0.135 RESID 47 (V): C 176.860 176.860 177.940 -1.080 RESID 47 (V): CA 66.720 66.720 66.746 -0.026 RESID 47 (V): CB 31.420 31.420 31.910 -0.490 RESID 47 (V): H 7.910 7.910 8.213 -0.303 RESID 48 (V): N 119.370 119.370 119.595 -0.225 RESID 48 (V): HA 3.350 3.350 3.449 -0.099 RESID 48 (V): C 178.200 178.200 177.479 0.721 RESID 48 (V): CA 66.860 66.860 67.112 -0.252 RESID 48 (V): CB 31.980 31.980 31.318 0.662 RESID 48 (V): H 8.240 8.240 8.147 0.093 RESID 49 (K): N 117.640 117.640 120.026 -2.386 RESID 49 (K): HA 4.080 4.080 3.924 0.156 RESID 49 (K): C 178.920 178.920 178.554 0.366 RESID 49 (K): CA 58.990 58.990 59.632 -0.642 RESID 49 (K): CB 32.520 32.520 32.312 0.208 RESID 49 (K): H 7.830 7.830 8.141 -0.311 RESID 50 (A): N 120.810 120.810 122.213 -1.403 RESID 50 (A): HA 4.060 4.060 3.963 0.097 RESID 50 (A): C 179.390 179.390 179.330 0.060 RESID 50 (A): CA 54.800 54.800 55.051 -0.251 RESID 50 (A): CB 19.000 19.000 18.424 0.576 RESID 50 (A): H 7.920 7.920 7.862 0.058 RESID 51 (L): N 118.510 118.510 119.262 -0.752 RESID 51 (L): HA 3.560 3.560 3.622 -0.062 RESID 51 (L): C 177.800 177.800 178.711 -0.911 RESID 51 (L): CA 58.210 58.210 58.118 0.092 RESID 51 (L): CB 40.290 40.290 41.070 -0.780 RESID 51 (L): H 8.210 8.210 8.167 0.043 RESID 52 (D): N 116.940 116.940 118.439 -1.499 RESID 52 (D): HA 4.520 4.520 4.502 0.018 RESID 52 (D): C 178.800 178.800 179.005 -0.205 RESID 52 (D): CA 57.400 57.400 57.142 0.258 RESID 52 (D): CB 40.910 40.910 40.163 0.747 RESID 52 (D): H 7.710 7.710 7.832 -0.122 RESID 53 (Q): N 120.360 120.360 120.411 -0.051 RESID 53 (Q): HA 3.980 3.980 4.132 -0.152 RESID 53 (Q): C 178.310 178.310 178.483 -0.173 RESID 53 (Q): CA 59.370 59.370 58.345 1.025 RESID 53 (Q): CB 28.340 28.340 28.369 -0.029 RESID 53 (Q): H 8.200 8.200 7.994 0.206 RESID 54 (L): N 118.990 118.990 119.887 -0.897 RESID 54 (L): HA 3.980 3.980 3.953 0.027 RESID 54 (L): C 179.660 179.660 178.781 0.879 RESID 54 (L): CA 57.750 57.750 57.783 -0.033 RESID 54 (L): CB 43.440 43.440 41.658 1.782 RESID 54 (L): H 8.500 8.500 8.396 0.104 RESID 55 (A): N 122.270 122.270 120.534 1.736 RESID 55 (A): HA 4.370 4.370 4.372 -0.002 RESID 55 (A): C 181.940 181.940 179.736 2.204 RESID 55 (A): CA 54.710 54.710 54.388 0.322 RESID 55 (A): CB 17.590 17.590 18.575 -0.985 RESID 55 (A): H 8.350 8.350 7.965 0.385 RESID 56 (Q): N 122.320 122.320 118.371 3.949 RESID 56 (Q): HA 4.070 4.070 4.121 -0.051 RESID 56 (Q): C 178.840 178.840 177.976 0.864 RESID 56 (Q): CA 59.180 59.180 58.047 1.133 RESID 56 (Q): CB 28.050 28.050 28.721 -0.672 RESID 56 (Q): H 8.610 8.610 8.102 0.508 RESID 57 (E): N 115.890 115.890 115.927 -0.037 RESID 57 (E): HA 4.220 4.220 4.355 -0.135 RESID 57 (E): C 177.000 177.000 176.725 0.275 RESID 57 (E): CA 56.680 56.680 56.177 0.503 RESID 57 (E): CB 30.790 30.790 30.263 0.527 RESID 57 (E): H 8.060 8.060 7.600 0.460 RESID 58 (G): N 107.440 107.440 107.000 0.440 RESID 58 (G): C 174.340 174.340 175.324 -0.984 RESID 58 (G): CA 45.580 45.580 45.639 -0.059 RESID 58 (G): H 7.920 7.920 7.649 0.271 RESID 59 (K): N 118.190 118.190 118.924 -0.734 RESID 59 (K): HA 4.160 4.160 4.373 -0.213 RESID 59 (K): C 176.150 176.150 176.320 -0.170 RESID 59 (K): CA 57.790 57.790 57.077 0.713 RESID 59 (K): CB 34.180 34.180 33.369 0.811 RESID 59 (K): H 8.170 8.170 8.566 -0.396 RESID 60 (I): N 107.860 107.860 112.711 -4.851 RESID 60 (I): HA 4.570 4.570 4.458 0.112 RESID 60 (I): C 172.900 172.900 174.136 -1.236 RESID 60 (I): CA 58.540 58.540 59.187 -0.647 RESID 60 (I): CB 40.910 40.910 41.629 -0.719 RESID 60 (I): H 7.140 7.140 7.259 -0.119 RESID 61 (K): N 119.750 119.750 120.718 -0.968 RESID 61 (K): HA 4.410 4.410 4.511 -0.101 RESID 61 (K): C 173.930 173.930 174.668 -0.738 RESID 61 (K): CA 54.260 54.260 54.858 -0.598 RESID 61 (K): CB 34.670 34.670 34.756 -0.086 RESID 61 (K): H 8.670 8.670 8.336 0.334 RESID 62 (E): N 117.580 117.580 122.487 -4.907 RESID 62 (E): HA 5.140 5.140 4.835 0.305 RESID 62 (E): C 175.630 175.630 175.314 0.316 RESID 62 (E): CA 53.580 53.580 54.509 -0.929 RESID 62 (E): CB 33.910 33.910 32.652 1.258 RESID 62 (E): H 8.130 8.130 8.456 -0.326 RESID 63 (K): N 122.890 122.890 127.856 -4.966 RESID 63 (K): HA 4.550 4.550 4.680 -0.130 RESID 63 (K): C 174.510 174.510 175.075 -0.565 RESID 63 (K): CA 55.010 55.010 55.803 -0.793 RESID 63 (K): CB 36.280 36.280 35.955 0.325 RESID 63 (K): H 8.880 8.880 8.936 -0.056 RESID 64 (T): N 117.560 117.560 123.326 -5.766 RESID 64 (T): HA 4.760 4.760 4.500 0.260 RESID 64 (T): C 173.870 173.870 173.567 0.303 RESID 64 (T): CA 62.120 62.120 63.143 -1.023 RESID 64 (T): CB 69.740 69.740 69.253 0.487 RESID 64 (T): H 8.410 8.410 8.580 -0.170 RESID 65 (Y): N 127.630 127.630 129.321 -1.691 RESID 65 (Y): HA 4.710 4.710 4.505 0.205 RESID 65 (Y): C 175.780 175.780 175.307 0.473 RESID 65 (Y): CA 56.530 56.530 57.141 -0.611 RESID 65 (Y): CB 39.220 39.220 39.732 -0.512 RESID 65 (Y): H 8.770 8.770 8.778 -0.008 RESID 67 (K): N 120.220 120.220 123.708 -3.488 RESID 67 (K): HA 4.200 4.200 4.417 -0.217 RESID 67 (K): C 175.890 175.890 176.427 -0.537 RESID 67 (K): CA 56.300 56.300 56.219 0.081 RESID 67 (K): CB 32.180 32.180 33.204 -1.024 RESID 67 (K): H 8.110 8.110 8.491 -0.381 RESID 68 (Q): N 119.090 119.090 119.327 -0.237 RESID 68 (Q): HA 4.680 4.680 4.736 -0.056 RESID 68 (Q): C 174.080 174.080 174.509 -0.429 RESID 68 (Q): CA 54.800 54.800 54.309 0.491 RESID 68 (Q): CB 31.590 31.590 31.306 0.284 RESID 68 (Q): H 7.920 7.920 7.544 0.376 RESID 69 (K): N 123.400 123.400 120.382 3.018 RESID 69 (K): HA 4.740 4.740 4.540 0.200 RESID 69 (K): C 175.820 175.820 175.536 0.284 RESID 69 (K): CA 56.090 56.090 55.682 0.408 RESID 69 (K): CB 33.910 33.910 34.535 -0.625 RESID 69 (K): H 8.370 8.370 8.541 -0.171 RESID 70 (I): N 120.640 120.640 121.312 -0.672 RESID 70 (I): HA 4.560 4.560 4.659 -0.099 RESID 70 (I): C 173.330 173.330 174.430 -1.100 RESID 70 (I): CA 59.050 59.050 60.410 -1.360 RESID 70 (I): CB 40.680 40.680 40.542 0.138 RESID 70 (I): H 8.780 8.780 8.699 0.081 RESID 71 (Y): N 120.200 120.200 125.127 -4.927 RESID 71 (Y): HA 5.590 5.590 5.684 -0.094 RESID 71 (Y): C 175.840 175.840 175.286 0.554 RESID 71 (Y): CA 56.810 56.810 55.868 0.942 RESID 71 (Y): CB 42.520 42.520 41.809 0.712 RESID 71 (Y): H 8.810 8.810 9.302 -0.492 RESID 72 (F): N 113.950 113.950 116.730 -2.780 RESID 72 (F): HA 5.000 5.000 5.171 -0.171 RESID 72 (F): C 172.950 172.950 173.367 -0.417 RESID 72 (F): CA 55.710 55.710 56.177 -0.467 RESID 72 (F): CB 40.050 40.050 42.009 -1.959 RESID 72 (F): H 8.470 8.470 8.670 -0.200 RESID 73 (A): N 123.890 123.890 123.264 0.626 RESID 73 (A): HA 4.540 4.540 4.296 0.244 RESID 73 (A): C 176.090 176.090 176.168 -0.078 RESID 73 (A): CA 51.470 51.470 51.791 -0.321 RESID 73 (A): CB 19.980 19.980 20.030 -0.050 RESID 73 (A): H 8.850 8.850 8.876 -0.026 N HA C CA CB H RESID 14 (G): -1.966 ----- -0.077 0.479 ----- -0.785 RESID 15 (I): -0.461 -0.093 0.821 -0.628 0.983 -0.071 RESID 16 (I): 0.443 -0.346 -1.315 0.028 -0.003 -0.246 RESID 17 (L): -0.375 -0.107 -0.500 0.009 0.111 0.355 RESID 18 (R): -2.241 0.152 -0.205 -0.129 -0.348 -0.427 RESID 19 (Y): -1.665 0.154 -0.416 0.126 0.150 -0.281 RESID 20 (L): -0.865 0.085 1.667 0.784 -0.049 -0.028 RESID 21 (Q): 0.668 -0.164 -0.318 0.078 -0.424 0.491 RESID 22 (E): -0.296 -0.088 0.533 0.030 -0.012 0.160 RESID 23 (Q): -1.706 -0.295 0.491 0.419 1.157 0.294 RESID 24 (N): -2.219 0.171 -0.593 -0.275 0.274 -0.201 RESID 25 (R): -3.743 0.058 -0.591 0.831 -0.608 -0.625 RESID 26 (P): ----- 0.618 ----- -1.081 0.701 ----- RESID 27 (Y): -4.488 0.259 0.106 0.815 3.354 0.216 RESID 28 (S): -1.525 0.209 -1.019 -0.765 0.140 0.269 RESID 29 (A): -0.863 -0.201 -0.468 -0.021 0.264 0.876 RESID 30 (Q): -0.916 -0.192 -0.335 0.109 -0.746 0.149 RESID 31 (D): -1.153 0.063 -0.970 -0.482 0.242 -0.290 RESID 32 (V): 0.461 -0.354 -1.053 1.604 -0.849 -0.137 RESID 33 (F): -4.383 0.011 0.213 -0.711 -0.228 0.548 RESID 34 (G): 0.454 ----- 0.341 -0.268 ----- 0.016 RESID 35 (N): -0.399 -0.006 0.137 -0.312 -0.879 0.326 RESID 36 (L): -0.918 0.008 -0.030 0.174 1.051 -0.238 RESID 37 (Q): -0.045 -0.142 0.580 1.018 -0.365 -0.697 RESID 38 (K): 1.470 -0.368 -0.171 1.290 -1.018 0.693 RESID 39 (E): -0.678 -0.175 -0.685 0.061 0.311 0.044 RESID 40 (H): -2.044 -0.021 1.483 0.371 0.659 0.117 RESID 41 (G): -0.159 ----- 0.411 1.987 ----- 0.048 RESID 42 (L): -4.379 -0.103 0.272 -0.545 0.392 -0.901 RESID 43 (G): -0.148 ----- -1.031 -0.244 ----- 0.320 RESID 44 (K): 1.029 -0.114 -0.555 1.345 -0.890 -0.350 RESID 45 (A): -2.252 -0.127 0.867 0.315 -0.495 0.022 RESID 46 (A): -1.385 -0.089 0.644 -0.136 -0.152 -0.639 RESID 47 (V): 1.030 -0.135 -1.080 -0.026 -0.490 -0.303 RESID 48 (V): -0.225 -0.099 0.721 -0.252 0.662 0.093 RESID 49 (K): -2.386 0.156 0.366 -0.642 0.208 -0.311 RESID 50 (A): -1.403 0.097 0.060 -0.251 0.576 0.058 RESID 51 (L): -0.752 -0.062 -0.911 0.092 -0.780 0.043 RESID 52 (D): -1.499 0.018 -0.205 0.258 0.747 -0.122 RESID 53 (Q): -0.051 -0.152 -0.173 1.025 -0.029 0.206 RESID 54 (L): -0.897 0.027 0.879 -0.033 1.782 0.104 RESID 55 (A): 1.736 -0.002 2.204 0.322 -0.985 0.385 RESID 56 (Q): 3.949 -0.051 0.864 1.133 -0.672 0.508 RESID 57 (E): -0.037 -0.135 0.275 0.503 0.527 0.460 RESID 58 (G): 0.440 ----- -0.984 -0.059 ----- 0.271 RESID 59 (K): -0.734 -0.213 -0.170 0.713 0.811 -0.396 RESID 60 (I): -4.851 0.112 -1.236 -0.647 -0.719 -0.119 RESID 61 (K): -0.968 -0.101 -0.738 -0.598 -0.086 0.334 RESID 62 (E): -4.907 0.305 0.316 -0.929 1.258 -0.326 RESID 63 (K): -4.966 -0.130 -0.565 -0.793 0.325 -0.056 RESID 64 (T): -5.766 0.260 0.303 -1.023 0.487 -0.170 RESID 65 (Y): -1.691 0.205 0.473 -0.611 -0.512 -0.008 RESID 67 (K): -3.488 -0.217 -0.537 0.081 -1.024 -0.381 RESID 68 (Q): -0.237 -0.056 -0.429 0.491 0.284 0.376 RESID 69 (K): 3.018 0.200 0.284 0.408 -0.625 -0.171 RESID 70 (I): -0.672 -0.099 -1.100 -1.360 0.138 0.081 RESID 71 (Y): -4.927 -0.094 0.554 0.942 0.712 -0.492 RESID 72 (F): -2.780 -0.171 -0.417 -0.467 -1.959 -0.200 RESID 73 (A): 0.626 0.244 -0.078 -0.321 -0.050 -0.026 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 58 Average Difference: 1.193 +/- 2.001 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 65 Average Difference: -0.002 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.752 ppm Count: 59 Average Difference: 0.075 +/- 0.755 ppm DATA CS_STAT_INFO CA RMS: 0.694 ppm Count: 60 Average Difference: -0.084 +/- 0.695 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 55 Average Difference: -0.050 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 58 Average Difference: 0.020 +/- 0.368 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.158 -0.198 RESID 13 (P): C 177.740 177.740 179.049 -1.309 RESID 13 (P): CA 66.980 66.980 66.149 0.831 RESID 13 (P): CB 30.420 30.420 30.970 -0.550 RESID 14 (G): N 103.910 103.910 105.822 -1.912 RESID 14 (G): C 176.450 176.450 176.529 -0.079 RESID 14 (G): CA 47.200 47.200 46.742 0.458 RESID 14 (G): H 7.620 7.620 8.415 -0.795 RESID 15 (I): N 122.900 122.900 123.338 -0.438 RESID 15 (I): HA 3.470 3.470 3.550 -0.080 RESID 15 (I): C 178.810 178.810 177.986 0.824 RESID 15 (I): CA 64.740 64.740 65.337 -0.597 RESID 15 (I): CB 38.780 38.780 37.764 1.016 RESID 15 (I): H 7.660 7.660 7.706 -0.046 RESID 16 (I): N 120.300 120.300 119.823 0.477 RESID 16 (I): HA 3.330 3.330 3.688 -0.358 RESID 16 (I): C 176.680 176.680 178.034 -1.354 RESID 16 (I): CA 65.450 65.450 65.452 -0.002 RESID 16 (I): CB 37.870 37.870 37.871 -0.001 RESID 16 (I): H 8.130 8.130 8.348 -0.218 RESID 17 (L): N 120.680 120.680 121.130 -0.450 RESID 17 (L): HA 3.860 3.860 3.993 -0.133 RESID 17 (L): C 177.830 177.830 178.570 -0.740 RESID 17 (L): CA 58.560 58.560 58.532 0.028 RESID 17 (L): CB 41.640 41.640 41.636 0.004 RESID 17 (L): H 8.560 8.560 8.175 0.385 RESID 18 (R): N 116.160 116.160 117.714 -1.554 RESID 18 (R): HA 4.080 4.080 4.008 0.072 RESID 18 (R): C 178.250 178.250 178.970 -0.720 RESID 18 (R): CA 59.320 59.320 59.484 -0.164 RESID 18 (R): CB 29.590 29.590 30.008 -0.418 RESID 18 (R): H 7.580 7.580 8.052 -0.472 RESID 19 (Y): N 119.280 119.280 122.528 -3.248 RESID 19 (Y): HA 4.350 4.350 4.260 0.090 RESID 19 (Y): C 177.480 177.480 177.737 -0.257 RESID 19 (Y): CA 61.560 61.560 61.306 0.254 RESID 19 (Y): CB 38.400 38.400 38.325 0.075 RESID 19 (Y): H 7.820 7.820 8.228 -0.408 RESID 20 (L): N 117.650 117.650 118.887 -1.237 RESID 20 (L): HA 3.920 3.920 3.841 0.079 RESID 20 (L): C 181.270 181.270 179.613 1.657 RESID 20 (L): CA 58.350 58.350 57.566 0.784 RESID 20 (L): CB 41.630 41.630 41.740 -0.111 RESID 20 (L): H 8.610 8.610 8.625 -0.015 RESID 21 (Q): N 119.530 119.530 118.246 1.284 RESID 21 (Q): HA 3.920 3.920 4.095 -0.175 RESID 21 (Q): C 177.950 177.950 177.860 0.090 RESID 21 (Q): CA 58.840 58.840 58.423 0.417 RESID 21 (Q): CB 28.400 28.400 28.797 -0.397 RESID 21 (Q): H 8.630 8.630 8.151 0.479 RESID 22 (E): N 118.500 118.500 119.666 -1.166 RESID 22 (E): HA 4.010 4.010 4.073 -0.063 RESID 22 (E): C 178.790 178.790 178.269 0.521 RESID 22 (E): CA 58.630 58.630 58.851 -0.221 RESID 22 (E): CB 29.870 29.870 29.895 -0.025 RESID 22 (E): H 8.260 8.260 7.877 0.383 RESID 23 (Q): N 115.130 115.130 116.157 -1.027 RESID 23 (Q): HA 3.970 3.970 4.287 -0.317 RESID 23 (Q): C 177.150 177.150 176.498 0.652 RESID 23 (Q): CA 56.500 56.500 56.098 0.402 RESID 23 (Q): CB 30.350 30.350 29.724 0.626 RESID 23 (Q): H 8.110 8.110 7.791 0.319 RESID 24 (N): N 113.770 113.770 113.779 -0.009 RESID 24 (N): HA 4.550 4.550 4.369 0.181 RESID 24 (N): C 173.280 173.280 174.105 -0.825 RESID 24 (N): CA 53.860 53.860 54.373 -0.513 RESID 24 (N): CB 37.840 37.840 37.176 0.664 RESID 24 (N): H 8.000 8.000 8.243 -0.243 RESID 25 (R): N 113.220 113.220 117.822 -4.602 RESID 25 (R): HA 4.730 4.730 4.722 0.008 RESID 25 (R): C 172.740 172.740 173.541 -0.801 RESID 25 (R): CA 53.390 53.390 52.549 0.841 RESID 25 (R): CB 31.500 31.500 31.871 -0.371 RESID 25 (R): H 7.100 7.100 7.659 -0.559 RESID 26 (P): HA 5.300 5.300 4.745 0.555 RESID 26 (P): CA 61.330 61.330 62.363 -1.033 RESID 26 (P): CB 32.690 32.690 32.100 0.590 RESID 27 (Y): N 118.560 118.560 122.486 -3.926 RESID 27 (Y): HA 5.160 5.160 4.780 0.380 RESID 27 (Y): C 175.960 175.960 175.851 0.109 RESID 27 (Y): CA 57.620 57.620 56.847 0.772 RESID 27 (Y): CB 45.830 45.830 42.624 3.206 RESID 27 (Y): H 9.040 9.040 8.903 0.137 RESID 28 (S): N 117.540 117.540 118.894 -1.354 RESID 28 (S): HA 5.290 5.290 5.020 0.270 RESID 28 (S): C 175.120 175.120 176.120 -1.000 RESID 28 (S): CA 56.790 56.790 57.602 -0.812 RESID 28 (S): CB 65.290 65.290 65.108 0.182 RESID 28 (S): H 9.590 9.590 9.241 0.349 RESID 29 (A): N 122.480 122.480 123.461 -0.981 RESID 29 (A): HA 3.890 3.890 4.092 -0.202 RESID 29 (A): C 179.570 179.570 180.036 -0.466 RESID 29 (A): CA 55.690 55.690 55.735 -0.045 RESID 29 (A): CB 18.940 18.940 18.677 0.263 RESID 29 (A): H 9.830 9.830 8.889 0.941 RESID 30 (Q): N 116.680 116.680 117.615 -0.935 RESID 30 (Q): HA 4.000 4.000 4.195 -0.195 RESID 30 (Q): C 178.110 178.110 178.459 -0.349 RESID 30 (Q): CA 59.020 59.020 58.922 0.097 RESID 30 (Q): CB 27.910 27.910 28.648 -0.739 RESID 30 (Q): H 8.580 8.580 8.435 0.145 RESID 31 (D): N 120.540 120.540 121.688 -1.148 RESID 31 (D): HA 4.570 4.570 4.500 0.070 RESID 31 (D): C 178.000 178.000 178.970 -0.970 RESID 31 (D): CA 57.070 57.070 57.557 -0.487 RESID 31 (D): CB 41.010 41.010 40.757 0.253 RESID 31 (D): H 7.950 7.950 8.241 -0.291 RESID 32 (V): N 120.050 120.050 119.707 0.343 RESID 32 (V): HA 3.110 3.110 3.485 -0.375 RESID 32 (V): C 176.700 176.700 177.742 -1.042 RESID 32 (V): CA 67.680 67.680 66.174 1.506 RESID 32 (V): CB 31.010 31.010 31.865 -0.855 RESID 32 (V): H 8.220 8.220 8.408 -0.188 RESID 33 (F): N 116.980 116.980 121.423 -4.443 RESID 33 (F): HA 4.130 4.130 4.140 -0.010 RESID 33 (F): C 177.340 177.340 177.162 0.178 RESID 33 (F): CA 60.180 60.180 60.942 -0.762 RESID 33 (F): CB 38.420 38.420 38.550 -0.130 RESID 33 (F): H 8.290 8.290 7.837 0.453 RESID 34 (G): N 105.970 105.970 105.987 -0.017 RESID 34 (G): C 176.440 176.440 176.033 0.407 RESID 34 (G): CA 46.760 46.760 47.136 -0.377 RESID 34 (G): H 8.560 8.560 8.578 -0.018 RESID 35 (N): N 119.330 119.330 120.370 -1.040 RESID 35 (N): HA 4.500 4.500 4.469 0.031 RESID 35 (N): C 177.080 177.080 177.457 -0.377 RESID 35 (N): CA 54.580 54.580 55.301 -0.721 RESID 35 (N): CB 37.710 37.710 38.352 -0.642 RESID 35 (N): H 8.270 8.270 7.939 0.331 RESID 36 (L): N 117.960 117.960 119.752 -1.792 RESID 36 (L): HA 4.480 4.480 4.274 0.206 RESID 36 (L): C 177.990 177.990 178.577 -0.587 RESID 36 (L): CA 55.090 55.090 56.035 -0.945 RESID 36 (L): CB 42.270 42.270 41.319 0.951 RESID 36 (L): H 7.450 7.450 7.925 -0.475 RESID 37 (Q): N 121.190 121.190 120.957 0.233 RESID 37 (Q): HA 3.850 3.850 3.935 -0.085 RESID 37 (Q): C 178.240 178.240 178.066 0.174 RESID 37 (Q): CA 60.280 60.280 59.242 1.038 RESID 37 (Q): CB 27.980 27.980 28.232 -0.252 RESID 37 (Q): H 7.310 7.310 8.337 -1.027 RESID 38 (K): N 119.590 119.590 118.175 1.415 RESID 38 (K): HA 3.860 3.860 4.117 -0.257 RESID 38 (K): C 178.090 178.090 178.432 -0.342 RESID 38 (K): CA 59.400 59.400 58.551 0.849 RESID 38 (K): CB 31.700 31.700 32.524 -0.824 RESID 38 (K): H 8.500 8.500 7.494 1.006 RESID 39 (E): N 116.720 116.720 117.350 -0.630 RESID 39 (E): HA 3.920 3.920 4.100 -0.180 RESID 39 (E): C 176.580 176.580 177.819 -1.239 RESID 39 (E): CA 58.250 58.250 58.287 -0.037 RESID 39 (E): CB 30.480 30.480 30.273 0.207 RESID 39 (E): H 8.290 8.290 7.843 0.447 RESID 40 (H): N 112.640 112.640 114.853 -2.213 RESID 40 (H): HA 4.710 4.710 4.726 -0.016 RESID 40 (H): C 176.970 176.970 175.753 1.217 RESID 40 (H): CA 56.630 56.630 56.345 0.285 RESID 40 (H): CB 32.970 32.970 31.763 1.207 RESID 40 (H): H 7.640 7.640 7.781 -0.141 RESID 41 (G): N 108.210 108.210 108.259 -0.049 RESID 41 (G): C 174.560 174.560 174.203 0.357 RESID 41 (G): CA 47.180 47.180 45.257 1.923 RESID 41 (G): H 8.100 8.100 8.118 -0.018 RESID 42 (L): N 117.300 117.300 121.570 -4.270 RESID 42 (L): HA 4.310 4.310 4.401 -0.091 RESID 42 (L): C 177.790 177.790 177.649 0.141 RESID 42 (L): CA 54.410 54.410 54.897 -0.487 RESID 42 (L): CB 42.820 42.820 42.439 0.381 RESID 42 (L): H 6.850 6.850 7.369 -0.519 RESID 43 (G): N 109.450 109.450 109.225 0.225 RESID 43 (G): C 173.630 173.630 174.661 -1.031 RESID 43 (G): CA 44.340 44.340 44.580 -0.240 RESID 43 (G): H 8.690 8.690 8.303 0.387 RESID 44 (K): N 123.130 123.130 121.622 1.508 RESID 44 (K): HA 3.180 3.180 3.230 -0.050 RESID 44 (K): C 177.960 177.960 178.542 -0.582 RESID 44 (K): CA 60.450 60.450 59.031 1.419 RESID 44 (K): CB 30.950 30.950 31.863 -0.913 RESID 44 (K): H 8.320 8.320 8.669 -0.349 RESID 45 (A): N 119.150 119.150 121.461 -2.311 RESID 45 (A): HA 3.970 3.970 4.092 -0.122 RESID 45 (A): C 180.320 180.320 179.430 0.890 RESID 45 (A): CA 54.980 54.980 54.659 0.321 RESID 45 (A): CB 17.380 17.380 17.865 -0.485 RESID 45 (A): H 8.360 8.360 8.335 0.025 RESID 46 (A): N 120.560 120.560 121.954 -1.394 RESID 46 (A): HA 4.030 4.030 4.108 -0.078 RESID 46 (A): C 180.760 180.760 180.125 0.635 RESID 46 (A): CA 54.530 54.530 54.709 -0.179 RESID 46 (A): CB 18.070 18.070 18.208 -0.138 RESID 46 (A): H 7.530 7.530 8.172 -0.642 RESID 47 (V): N 120.280 120.280 119.018 1.262 RESID 47 (V): HA 3.380 3.380 3.523 -0.143 RESID 47 (V): C 176.860 176.860 177.971 -1.111 RESID 47 (V): CA 66.720 66.720 66.645 0.075 RESID 47 (V): CB 31.420 31.420 31.897 -0.477 RESID 47 (V): H 7.910 7.910 8.072 -0.162 RESID 48 (V): N 119.370 119.370 119.756 -0.386 RESID 48 (V): HA 3.350 3.350 3.469 -0.119 RESID 48 (V): C 178.200 178.200 177.775 0.425 RESID 48 (V): CA 66.860 66.860 67.029 -0.169 RESID 48 (V): CB 31.980 31.980 31.357 0.623 RESID 48 (V): H 8.240 8.240 8.040 0.200 RESID 49 (K): N 117.640 117.640 119.218 -1.578 RESID 49 (K): HA 4.080 4.080 4.004 0.076 RESID 49 (K): C 178.920 178.920 178.930 -0.010 RESID 49 (K): CA 58.990 58.990 59.524 -0.534 RESID 49 (K): CB 32.520 32.520 32.173 0.347 RESID 49 (K): H 7.830 7.830 8.214 -0.384 RESID 50 (A): N 120.810 120.810 122.878 -2.068 RESID 50 (A): HA 4.060 4.060 4.110 -0.050 RESID 50 (A): C 179.390 179.390 179.613 -0.223 RESID 50 (A): CA 54.800 54.800 54.903 -0.103 RESID 50 (A): CB 19.000 19.000 18.083 0.917 RESID 50 (A): H 7.920 7.920 7.860 0.060 RESID 51 (L): N 118.510 118.510 119.140 -0.630 RESID 51 (L): HA 3.560 3.560 3.637 -0.077 RESID 51 (L): C 177.800 177.800 178.706 -0.906 RESID 51 (L): CA 58.210 58.210 57.977 0.233 RESID 51 (L): CB 40.290 40.290 41.094 -0.804 RESID 51 (L): H 8.210 8.210 8.178 0.032 RESID 52 (D): N 116.940 116.940 118.496 -1.556 RESID 52 (D): HA 4.520 4.520 4.447 0.073 RESID 52 (D): C 178.800 178.800 178.905 -0.105 RESID 52 (D): CA 57.400 57.400 57.358 0.043 RESID 52 (D): CB 40.910 40.910 40.106 0.804 RESID 52 (D): H 7.710 7.710 8.014 -0.304 RESID 53 (Q): N 120.360 120.360 120.470 -0.110 RESID 53 (Q): HA 3.980 3.980 4.130 -0.150 RESID 53 (Q): C 178.310 178.310 178.408 -0.098 RESID 53 (Q): CA 59.370 59.370 58.432 0.938 RESID 53 (Q): CB 28.340 28.340 28.355 -0.015 RESID 53 (Q): H 8.200 8.200 7.926 0.274 RESID 54 (L): N 118.990 118.990 119.619 -0.629 RESID 54 (L): HA 3.980 3.980 4.021 -0.041 RESID 54 (L): C 179.660 179.660 178.941 0.719 RESID 54 (L): CA 57.750 57.750 57.763 -0.013 RESID 54 (L): CB 43.440 43.440 41.651 1.788 RESID 54 (L): H 8.500 8.500 8.377 0.123 RESID 55 (A): N 122.270 122.270 120.896 1.374 RESID 55 (A): HA 4.370 4.370 4.348 0.022 RESID 55 (A): C 181.940 181.940 179.773 2.167 RESID 55 (A): CA 54.710 54.710 54.477 0.233 RESID 55 (A): CB 17.590 17.590 18.554 -0.964 RESID 55 (A): H 8.350 8.350 8.075 0.275 RESID 56 (Q): N 122.320 122.320 118.443 3.877 RESID 56 (Q): HA 4.070 4.070 4.117 -0.047 RESID 56 (Q): C 178.840 178.840 178.188 0.652 RESID 56 (Q): CA 59.180 59.180 58.072 1.108 RESID 56 (Q): CB 28.050 28.050 28.689 -0.639 RESID 56 (Q): H 8.610 8.610 8.065 0.545 RESID 57 (E): N 115.890 115.890 116.208 -0.318 RESID 57 (E): HA 4.220 4.220 4.245 -0.025 RESID 57 (E): C 177.000 177.000 177.094 -0.094 RESID 57 (E): CA 56.680 56.680 56.572 0.108 RESID 57 (E): CB 30.790 30.790 30.269 0.521 RESID 57 (E): H 8.060 8.060 7.853 0.207 RESID 58 (G): N 107.440 107.440 106.426 1.014 RESID 58 (G): C 174.340 174.340 175.282 -0.942 RESID 58 (G): CA 45.580 45.580 45.478 0.102 RESID 58 (G): H 7.920 7.920 7.903 0.017 RESID 59 (K): N 118.190 118.190 118.958 -0.768 RESID 59 (K): HA 4.160 4.160 4.375 -0.215 RESID 59 (K): C 176.150 176.150 176.491 -0.341 RESID 59 (K): CA 57.790 57.790 56.993 0.797 RESID 59 (K): CB 34.180 34.180 33.322 0.858 RESID 59 (K): H 8.170 8.170 8.591 -0.421 RESID 60 (I): N 107.860 107.860 112.684 -4.824 RESID 60 (I): HA 4.570 4.570 4.612 -0.042 RESID 60 (I): C 172.900 172.900 174.173 -1.273 RESID 60 (I): CA 58.540 58.540 59.238 -0.698 RESID 60 (I): CB 40.910 40.910 41.974 -1.064 RESID 60 (I): H 7.140 7.140 7.263 -0.123 RESID 61 (K): N 119.750 119.750 120.589 -0.839 RESID 61 (K): HA 4.410 4.410 4.551 -0.141 RESID 61 (K): C 173.930 173.930 174.633 -0.703 RESID 61 (K): CA 54.260 54.260 54.704 -0.444 RESID 61 (K): CB 34.670 34.670 35.117 -0.447 RESID 61 (K): H 8.670 8.670 8.275 0.395 RESID 62 (E): N 117.580 117.580 123.237 -5.657 RESID 62 (E): HA 5.140 5.140 4.677 0.463 RESID 62 (E): C 175.630 175.630 175.692 -0.062 RESID 62 (E): CA 53.580 53.580 54.652 -1.072 RESID 62 (E): CB 33.910 33.910 31.707 2.203 RESID 62 (E): H 8.130 8.130 8.482 -0.352 RESID 63 (K): N 122.890 122.890 125.711 -2.821 RESID 63 (K): HA 4.550 4.550 4.738 -0.188 RESID 63 (K): C 174.510 174.510 175.096 -0.586 RESID 63 (K): CA 55.010 55.010 54.581 0.429 RESID 63 (K): CB 36.280 36.280 36.664 -0.384 RESID 63 (K): H 8.880 8.880 8.856 0.024 RESID 64 (T): N 117.560 117.560 117.451 0.109 RESID 64 (T): HA 4.760 4.760 4.654 0.106 RESID 64 (T): C 173.870 173.870 173.499 0.371 RESID 64 (T): CA 62.120 62.120 62.170 -0.050 RESID 64 (T): CB 69.740 69.740 69.560 0.180 RESID 64 (T): H 8.410 8.410 8.454 -0.044 RESID 65 (Y): N 127.630 127.630 129.371 -1.741 RESID 65 (Y): HA 4.710 4.710 4.530 0.180 RESID 65 (Y): C 175.780 175.780 175.239 0.541 RESID 65 (Y): CA 56.530 56.530 57.068 -0.538 RESID 65 (Y): CB 39.220 39.220 39.504 -0.284 RESID 65 (Y): H 8.770 8.770 8.898 -0.128 RESID 67 (K): N 120.220 120.220 123.641 -3.421 RESID 67 (K): HA 4.200 4.200 4.443 -0.243 RESID 67 (K): C 175.890 175.890 176.399 -0.509 RESID 67 (K): CA 56.300 56.300 56.132 0.168 RESID 67 (K): CB 32.180 32.180 33.291 -1.111 RESID 67 (K): H 8.110 8.110 8.474 -0.364 RESID 68 (Q): N 119.090 119.090 119.401 -0.311 RESID 68 (Q): HA 4.680 4.680 4.759 -0.079 RESID 68 (Q): C 174.080 174.080 174.557 -0.477 RESID 68 (Q): CA 54.800 54.800 54.308 0.492 RESID 68 (Q): CB 31.590 31.590 31.357 0.233 RESID 68 (Q): H 7.920 7.920 7.562 0.358 RESID 69 (K): N 123.400 123.400 120.170 3.230 RESID 69 (K): HA 4.740 4.740 5.062 -0.323 RESID 69 (K): C 175.820 175.820 175.683 0.137 RESID 69 (K): CA 56.090 56.090 55.318 0.772 RESID 69 (K): CB 33.910 33.910 35.127 -1.216 RESID 69 (K): H 8.370 8.370 8.483 -0.113 RESID 70 (I): N 120.640 120.640 120.659 -0.019 RESID 70 (I): HA 4.560 4.560 4.649 -0.089 RESID 70 (I): C 173.330 173.330 174.378 -1.048 RESID 70 (I): CA 59.050 59.050 60.429 -1.379 RESID 70 (I): CB 40.680 40.680 40.803 -0.123 RESID 70 (I): H 8.780 8.780 8.728 0.052 RESID 71 (Y): N 120.200 120.200 125.269 -5.069 RESID 71 (Y): HA 5.590 5.590 5.766 -0.176 RESID 71 (Y): C 175.840 175.840 175.338 0.502 RESID 71 (Y): CA 56.810 56.810 55.845 0.965 RESID 71 (Y): CB 42.520 42.520 41.835 0.685 RESID 71 (Y): H 8.810 8.810 9.276 -0.466 RESID 72 (F): N 113.950 113.950 116.970 -3.020 RESID 72 (F): HA 5.000 5.000 5.184 -0.184 RESID 72 (F): C 172.950 172.950 173.366 -0.416 RESID 72 (F): CA 55.710 55.710 56.035 -0.325 RESID 72 (F): CB 40.050 40.050 42.247 -2.197 RESID 72 (F): H 8.470 8.470 8.413 0.057 RESID 73 (A): N 123.890 123.890 124.200 -0.310 RESID 73 (A): HA 4.540 4.540 4.520 0.020 RESID 73 (A): C 176.090 176.090 176.791 -0.701 RESID 73 (A): CA 51.470 51.470 50.674 0.796 RESID 73 (A): CB 19.980 19.980 19.567 0.413 RESID 73 (A): H 8.850 8.850 8.796 0.054 N HA C CA CB H RESID 14 (G): -1.912 ----- -0.079 0.458 ----- -0.795 RESID 15 (I): -0.438 -0.080 0.824 -0.597 1.016 -0.046 RESID 16 (I): 0.477 -0.358 -1.354 -0.002 -0.001 -0.218 RESID 17 (L): -0.450 -0.133 -0.740 0.028 0.004 0.385 RESID 18 (R): -1.554 0.072 -0.720 -0.164 -0.418 -0.472 RESID 19 (Y): -3.248 0.090 -0.257 0.254 0.075 -0.408 RESID 20 (L): -1.237 0.079 1.657 0.784 -0.111 -0.015 RESID 21 (Q): 1.284 -0.175 0.090 0.417 -0.397 0.479 RESID 22 (E): -1.166 -0.063 0.521 -0.221 -0.025 0.383 RESID 23 (Q): -1.027 -0.317 0.652 0.402 0.626 0.319 RESID 24 (N): -0.009 0.181 -0.825 -0.513 0.664 -0.243 RESID 25 (R): -4.602 0.008 -0.801 0.841 -0.371 -0.559 RESID 26 (P): ----- 0.555 ----- -1.033 0.590 ----- RESID 27 (Y): -3.926 0.380 0.109 0.772 3.206 0.137 RESID 28 (S): -1.354 0.270 -1.000 -0.812 0.182 0.349 RESID 29 (A): -0.981 -0.202 -0.466 -0.045 0.263 0.941 RESID 30 (Q): -0.935 -0.195 -0.349 0.097 -0.739 0.145 RESID 31 (D): -1.148 0.070 -0.970 -0.487 0.253 -0.291 RESID 32 (V): 0.343 -0.375 -1.042 1.506 -0.855 -0.188 RESID 33 (F): -4.443 -0.010 0.178 -0.762 -0.130 0.453 RESID 34 (G): -0.017 ----- 0.407 -0.377 ----- -0.018 RESID 35 (N): -1.040 0.031 -0.377 -0.721 -0.642 0.331 RESID 36 (L): -1.792 0.206 -0.587 -0.945 0.951 -0.475 RESID 37 (Q): 0.233 -0.085 0.174 1.038 -0.252 -1.027 RESID 38 (K): 1.415 -0.257 -0.342 0.849 -0.824 1.006 RESID 39 (E): -0.630 -0.180 -1.239 -0.037 0.207 0.447 RESID 40 (H): -2.213 -0.016 1.217 0.285 1.207 -0.141 RESID 41 (G): -0.049 ----- 0.357 1.923 ----- -0.018 RESID 42 (L): -4.270 -0.091 0.141 -0.487 0.381 -0.519 RESID 43 (G): 0.225 ----- -1.031 -0.240 ----- 0.387 RESID 44 (K): 1.508 -0.050 -0.582 1.419 -0.913 -0.349 RESID 45 (A): -2.311 -0.122 0.890 0.321 -0.485 0.025 RESID 46 (A): -1.394 -0.078 0.635 -0.179 -0.138 -0.642 RESID 47 (V): 1.262 -0.143 -1.111 0.075 -0.477 -0.162 RESID 48 (V): -0.386 -0.119 0.425 -0.169 0.623 0.200 RESID 49 (K): -1.578 0.076 -0.010 -0.534 0.347 -0.384 RESID 50 (A): -2.068 -0.050 -0.223 -0.103 0.917 0.060 RESID 51 (L): -0.630 -0.077 -0.906 0.233 -0.804 0.032 RESID 52 (D): -1.556 0.073 -0.105 0.043 0.804 -0.304 RESID 53 (Q): -0.110 -0.150 -0.098 0.938 -0.015 0.274 RESID 54 (L): -0.629 -0.041 0.719 -0.013 1.788 0.123 RESID 55 (A): 1.374 0.022 2.167 0.233 -0.964 0.275 RESID 56 (Q): 3.877 -0.047 0.652 1.108 -0.639 0.545 RESID 57 (E): -0.318 -0.025 -0.094 0.108 0.521 0.207 RESID 58 (G): 1.014 ----- -0.942 0.102 ----- 0.017 RESID 59 (K): -0.768 -0.215 -0.341 0.797 0.858 -0.421 RESID 60 (I): -4.824 -0.042 -1.273 -0.698 -1.064 -0.123 RESID 61 (K): -0.839 -0.141 -0.703 -0.444 -0.447 0.395 RESID 62 (E): -5.657 0.463 -0.062 -1.072 2.203 -0.352 RESID 63 (K): -2.821 -0.188 -0.586 0.429 -0.384 0.024 RESID 64 (T): 0.109 0.106 0.371 -0.050 0.180 -0.044 RESID 65 (Y): -1.741 0.180 0.541 -0.538 -0.284 -0.128 RESID 67 (K): -3.421 -0.243 -0.509 0.168 -1.111 -0.364 RESID 68 (Q): -0.311 -0.079 -0.477 0.492 0.233 0.358 RESID 69 (K): 3.230 -0.323 0.137 0.772 -1.216 -0.113 RESID 70 (I): -0.019 -0.089 -1.048 -1.379 -0.123 0.052 RESID 71 (Y): -5.069 -0.176 0.502 0.965 0.685 -0.466 RESID 72 (F): -3.020 -0.184 -0.416 -0.325 -2.197 0.057 RESID 73 (A): -0.310 0.020 -0.701 0.796 0.413 0.054 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 58 Average Difference: 1.067 +/- 1.930 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 65 Average Difference: 0.010 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.764 ppm Count: 59 Average Difference: 0.175 +/- 0.751 ppm DATA CS_STAT_INFO CA RMS: 0.686 ppm Count: 60 Average Difference: -0.109 +/- 0.683 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 55 Average Difference: -0.048 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 58 Average Difference: 0.014 +/- 0.393 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.161 -0.201 RESID 13 (P): C 177.740 177.740 179.050 -1.310 RESID 13 (P): CA 66.980 66.980 66.169 0.811 RESID 13 (P): CB 30.420 30.420 30.974 -0.554 RESID 14 (G): N 103.910 103.910 105.620 -1.710 RESID 14 (G): C 176.450 176.450 176.552 -0.102 RESID 14 (G): CA 47.200 47.200 46.728 0.472 RESID 14 (G): H 7.620 7.620 8.372 -0.752 RESID 15 (I): N 122.900 122.900 123.422 -0.522 RESID 15 (I): HA 3.470 3.470 3.535 -0.065 RESID 15 (I): C 178.810 178.810 177.876 0.934 RESID 15 (I): CA 64.740 64.740 65.361 -0.620 RESID 15 (I): CB 38.780 38.780 37.749 1.030 RESID 15 (I): H 7.660 7.660 7.673 -0.013 RESID 16 (I): N 120.300 120.300 119.919 0.381 RESID 16 (I): HA 3.330 3.330 3.732 -0.402 RESID 16 (I): C 176.680 176.680 178.042 -1.362 RESID 16 (I): CA 65.450 65.450 65.439 0.010 RESID 16 (I): CB 37.870 37.870 37.912 -0.042 RESID 16 (I): H 8.130 8.130 8.370 -0.240 RESID 17 (L): N 120.680 120.680 121.110 -0.430 RESID 17 (L): HA 3.860 3.860 4.022 -0.162 RESID 17 (L): C 177.830 177.830 178.461 -0.631 RESID 17 (L): CA 58.560 58.560 58.395 0.165 RESID 17 (L): CB 41.640 41.640 41.622 0.018 RESID 17 (L): H 8.560 8.560 8.270 0.290 RESID 18 (R): N 116.160 116.160 119.028 -2.868 RESID 18 (R): HA 4.080 4.080 3.951 0.129 RESID 18 (R): C 178.250 178.250 178.241 0.009 RESID 18 (R): CA 59.320 59.320 59.650 -0.330 RESID 18 (R): CB 29.590 29.590 30.088 -0.498 RESID 18 (R): H 7.580 7.580 8.081 -0.501 RESID 19 (Y): N 119.280 119.280 121.344 -2.064 RESID 19 (Y): HA 4.350 4.350 4.208 0.142 RESID 19 (Y): C 177.480 177.480 177.838 -0.358 RESID 19 (Y): CA 61.560 61.560 61.594 -0.034 RESID 19 (Y): CB 38.400 38.400 38.334 0.066 RESID 19 (Y): H 7.820 7.820 8.255 -0.435 RESID 20 (L): N 117.650 117.650 118.295 -0.645 RESID 20 (L): HA 3.920 3.920 3.959 -0.039 RESID 20 (L): C 181.270 181.270 179.557 1.713 RESID 20 (L): CA 58.350 58.350 57.094 1.256 RESID 20 (L): CB 41.630 41.630 41.723 -0.093 RESID 20 (L): H 8.610 8.610 8.689 -0.079 RESID 21 (Q): N 119.530 119.530 119.643 -0.113 RESID 21 (Q): HA 3.920 3.920 4.127 -0.207 RESID 21 (Q): C 177.950 177.950 177.987 -0.037 RESID 21 (Q): CA 58.840 58.840 58.328 0.512 RESID 21 (Q): CB 28.400 28.400 28.503 -0.103 RESID 21 (Q): H 8.630 8.630 8.246 0.384 RESID 22 (E): N 118.500 118.500 118.863 -0.363 RESID 22 (E): HA 4.010 4.010 4.113 -0.103 RESID 22 (E): C 178.790 178.790 178.482 0.308 RESID 22 (E): CA 58.630 58.630 58.273 0.357 RESID 22 (E): CB 29.870 29.870 30.016 -0.146 RESID 22 (E): H 8.260 8.260 8.209 0.051 RESID 23 (Q): N 115.130 115.130 116.876 -1.746 RESID 23 (Q): HA 3.970 3.970 4.263 -0.293 RESID 23 (Q): C 177.150 177.150 176.666 0.484 RESID 23 (Q): CA 56.500 56.500 56.160 0.340 RESID 23 (Q): CB 30.350 30.350 29.110 1.240 RESID 23 (Q): H 8.110 8.110 7.730 0.380 RESID 24 (N): N 113.770 113.770 115.769 -1.999 RESID 24 (N): HA 4.550 4.550 4.384 0.166 RESID 24 (N): C 173.280 173.280 173.892 -0.612 RESID 24 (N): CA 53.860 53.860 54.134 -0.274 RESID 24 (N): CB 37.840 37.840 37.619 0.221 RESID 24 (N): H 8.000 8.000 8.175 -0.175 RESID 25 (R): N 113.220 113.220 116.869 -3.649 RESID 25 (R): HA 4.730 4.730 4.685 0.045 RESID 25 (R): C 172.740 172.740 173.488 -0.748 RESID 25 (R): CA 53.390 53.390 52.551 0.839 RESID 25 (R): CB 31.500 31.500 32.142 -0.642 RESID 25 (R): H 7.100 7.100 7.705 -0.605 RESID 26 (P): HA 5.300 5.300 4.906 0.394 RESID 26 (P): CA 61.330 61.330 62.360 -1.030 RESID 26 (P): CB 32.690 32.690 32.181 0.509 RESID 27 (Y): N 118.560 118.560 122.645 -4.085 RESID 27 (Y): HA 5.160 5.160 4.775 0.385 RESID 27 (Y): C 175.960 175.960 175.793 0.167 RESID 27 (Y): CA 57.620 57.620 56.938 0.682 RESID 27 (Y): CB 45.830 45.830 42.773 3.057 RESID 27 (Y): H 9.040 9.040 9.101 -0.061 RESID 28 (S): N 117.540 117.540 118.092 -0.552 RESID 28 (S): HA 5.290 5.290 5.070 0.220 RESID 28 (S): C 175.120 175.120 176.109 -0.989 RESID 28 (S): CA 56.790 56.790 58.132 -1.341 RESID 28 (S): CB 65.290 65.290 64.995 0.295 RESID 28 (S): H 9.590 9.590 8.846 0.744 RESID 29 (A): N 122.480 122.480 124.613 -2.133 RESID 29 (A): HA 3.890 3.890 4.036 -0.146 RESID 29 (A): C 179.570 179.570 179.901 -0.331 RESID 29 (A): CA 55.690 55.690 55.861 -0.171 RESID 29 (A): CB 18.940 18.940 18.642 0.298 RESID 29 (A): H 9.830 9.830 8.724 1.106 RESID 30 (Q): N 116.680 116.680 117.604 -0.924 RESID 30 (Q): HA 4.000 4.000 4.150 -0.150 RESID 30 (Q): C 178.110 178.110 178.502 -0.392 RESID 30 (Q): CA 59.020 59.020 59.078 -0.058 RESID 30 (Q): CB 27.910 27.910 28.600 -0.690 RESID 30 (Q): H 8.580 8.580 8.450 0.130 RESID 31 (D): N 120.540 120.540 121.250 -0.710 RESID 31 (D): HA 4.570 4.570 4.534 0.036 RESID 31 (D): C 178.000 178.000 178.963 -0.963 RESID 31 (D): CA 57.070 57.070 57.270 -0.200 RESID 31 (D): CB 41.010 41.010 40.799 0.211 RESID 31 (D): H 7.950 7.950 8.047 -0.097 RESID 32 (V): N 120.050 120.050 120.140 -0.090 RESID 32 (V): HA 3.110 3.110 3.351 -0.241 RESID 32 (V): C 176.700 176.700 177.566 -0.866 RESID 32 (V): CA 67.680 67.680 66.266 1.414 RESID 32 (V): CB 31.010 31.010 31.832 -0.822 RESID 32 (V): H 8.220 8.220 8.493 -0.273 RESID 33 (F): N 116.980 116.980 121.147 -4.167 RESID 33 (F): HA 4.130 4.130 4.097 0.033 RESID 33 (F): C 177.340 177.340 177.153 0.187 RESID 33 (F): CA 60.180 60.180 61.106 -0.926 RESID 33 (F): CB 38.420 38.420 38.667 -0.247 RESID 33 (F): H 8.290 8.290 8.143 0.147 RESID 34 (G): N 105.970 105.970 105.891 0.079 RESID 34 (G): C 176.440 176.440 176.052 0.388 RESID 34 (G): CA 46.760 46.760 47.198 -0.438 RESID 34 (G): H 8.560 8.560 8.575 -0.015 RESID 35 (N): N 119.330 119.330 119.816 -0.486 RESID 35 (N): HA 4.500 4.500 4.516 -0.016 RESID 35 (N): C 177.080 177.080 177.169 -0.089 RESID 35 (N): CA 54.580 54.580 55.063 -0.483 RESID 35 (N): CB 37.710 37.710 38.529 -0.819 RESID 35 (N): H 8.270 8.270 7.751 0.519 RESID 36 (L): N 117.960 117.960 119.684 -1.724 RESID 36 (L): HA 4.480 4.480 4.308 0.172 RESID 36 (L): C 177.990 177.990 178.228 -0.238 RESID 36 (L): CA 55.090 55.090 55.727 -0.638 RESID 36 (L): CB 42.270 42.270 41.132 1.139 RESID 36 (L): H 7.450 7.450 7.794 -0.344 RESID 37 (Q): N 121.190 121.190 120.801 0.389 RESID 37 (Q): HA 3.850 3.850 4.008 -0.158 RESID 37 (Q): C 178.240 178.240 177.680 0.560 RESID 37 (Q): CA 60.280 60.280 59.443 0.837 RESID 37 (Q): CB 27.980 27.980 28.291 -0.311 RESID 37 (Q): H 7.310 7.310 8.064 -0.754 RESID 38 (K): N 119.590 119.590 117.283 2.307 RESID 38 (K): HA 3.860 3.860 4.124 -0.264 RESID 38 (K): C 178.090 178.090 177.871 0.219 RESID 38 (K): CA 59.400 59.400 57.889 1.510 RESID 38 (K): CB 31.700 31.700 32.286 -0.586 RESID 38 (K): H 8.500 8.500 7.666 0.834 RESID 39 (E): N 116.720 116.720 118.626 -1.906 RESID 39 (E): HA 3.920 3.920 4.108 -0.188 RESID 39 (E): C 176.580 176.580 177.546 -0.966 RESID 39 (E): CA 58.250 58.250 58.398 -0.147 RESID 39 (E): CB 30.480 30.480 29.901 0.579 RESID 39 (E): H 8.290 8.290 7.883 0.407 RESID 40 (H): N 112.640 112.640 114.093 -1.453 RESID 40 (H): HA 4.710 4.710 4.772 -0.062 RESID 40 (H): C 176.970 176.970 175.433 1.537 RESID 40 (H): CA 56.630 56.630 56.374 0.256 RESID 40 (H): CB 32.970 32.970 32.187 0.783 RESID 40 (H): H 7.640 7.640 7.481 0.159 RESID 41 (G): N 108.210 108.210 108.169 0.041 RESID 41 (G): C 174.560 174.560 174.069 0.491 RESID 41 (G): CA 47.180 47.180 45.098 2.082 RESID 41 (G): H 8.100 8.100 8.156 -0.056 RESID 42 (L): N 117.300 117.300 121.654 -4.354 RESID 42 (L): HA 4.310 4.310 4.425 -0.115 RESID 42 (L): C 177.790 177.790 177.335 0.455 RESID 42 (L): CA 54.410 54.410 54.987 -0.577 RESID 42 (L): CB 42.820 42.820 42.413 0.407 RESID 42 (L): H 6.850 6.850 7.746 -0.896 RESID 43 (G): N 109.450 109.450 109.801 -0.351 RESID 43 (G): C 173.630 173.630 174.987 -1.357 RESID 43 (G): CA 44.340 44.340 44.348 -0.008 RESID 43 (G): H 8.690 8.690 8.380 0.310 RESID 44 (K): N 123.130 123.130 120.486 2.644 RESID 44 (K): HA 3.180 3.180 3.464 -0.284 RESID 44 (K): C 177.960 177.960 178.994 -1.034 RESID 44 (K): CA 60.450 60.450 59.664 0.785 RESID 44 (K): CB 30.950 30.950 32.028 -1.078 RESID 44 (K): H 8.320 8.320 8.615 -0.295 RESID 45 (A): N 119.150 119.150 122.111 -2.961 RESID 45 (A): HA 3.970 3.970 4.118 -0.148 RESID 45 (A): C 180.320 180.320 179.599 0.721 RESID 45 (A): CA 54.980 54.980 54.754 0.226 RESID 45 (A): CB 17.380 17.380 17.931 -0.551 RESID 45 (A): H 8.360 8.360 8.257 0.103 RESID 46 (A): N 120.560 120.560 121.884 -1.324 RESID 46 (A): HA 4.030 4.030 4.108 -0.078 RESID 46 (A): C 180.760 180.760 180.164 0.596 RESID 46 (A): CA 54.530 54.530 54.739 -0.208 RESID 46 (A): CB 18.070 18.070 18.206 -0.136 RESID 46 (A): H 7.530 7.530 8.285 -0.755 RESID 47 (V): N 120.280 120.280 118.919 1.361 RESID 47 (V): HA 3.380 3.380 3.531 -0.151 RESID 47 (V): C 176.860 176.860 177.953 -1.093 RESID 47 (V): CA 66.720 66.720 66.641 0.079 RESID 47 (V): CB 31.420 31.420 31.910 -0.490 RESID 47 (V): H 7.910 7.910 7.989 -0.079 RESID 48 (V): N 119.370 119.370 119.698 -0.328 RESID 48 (V): HA 3.350 3.350 3.453 -0.103 RESID 48 (V): C 178.200 178.200 177.813 0.387 RESID 48 (V): CA 66.860 66.860 67.019 -0.159 RESID 48 (V): CB 31.980 31.980 31.366 0.614 RESID 48 (V): H 8.240 8.240 7.935 0.305 RESID 49 (K): N 117.640 117.640 119.237 -1.597 RESID 49 (K): HA 4.080 4.080 4.013 0.067 RESID 49 (K): C 178.920 178.920 178.935 -0.015 RESID 49 (K): CA 58.990 58.990 59.531 -0.541 RESID 49 (K): CB 32.520 32.520 32.189 0.331 RESID 49 (K): H 7.830 7.830 8.207 -0.377 RESID 50 (A): N 120.810 120.810 122.866 -2.056 RESID 50 (A): HA 4.060 4.060 4.112 -0.052 RESID 50 (A): C 179.390 179.390 179.650 -0.260 RESID 50 (A): CA 54.800 54.800 54.920 -0.120 RESID 50 (A): CB 19.000 19.000 18.088 0.912 RESID 50 (A): H 7.920 7.920 7.812 0.108 RESID 51 (L): N 118.510 118.510 119.105 -0.595 RESID 51 (L): HA 3.560 3.560 3.718 -0.158 RESID 51 (L): C 177.800 177.800 178.783 -0.983 RESID 51 (L): CA 58.210 58.210 58.048 0.162 RESID 51 (L): CB 40.290 40.290 41.164 -0.874 RESID 51 (L): H 8.210 8.210 8.167 0.043 RESID 52 (D): N 116.940 116.940 118.664 -1.724 RESID 52 (D): HA 4.520 4.520 4.439 0.081 RESID 52 (D): C 178.800 178.800 178.904 -0.104 RESID 52 (D): CA 57.400 57.400 57.402 -0.002 RESID 52 (D): CB 40.910 40.910 40.094 0.816 RESID 52 (D): H 7.710 7.710 8.072 -0.362 RESID 53 (Q): N 120.360 120.360 120.434 -0.074 RESID 53 (Q): HA 3.980 3.980 4.135 -0.155 RESID 53 (Q): C 178.310 178.310 178.422 -0.112 RESID 53 (Q): CA 59.370 59.370 58.427 0.943 RESID 53 (Q): CB 28.340 28.340 28.371 -0.031 RESID 53 (Q): H 8.200 8.200 7.922 0.278 RESID 54 (L): N 118.990 118.990 119.657 -0.667 RESID 54 (L): HA 3.980 3.980 4.032 -0.052 RESID 54 (L): C 179.660 179.660 178.964 0.696 RESID 54 (L): CA 57.750 57.750 57.770 -0.020 RESID 54 (L): CB 43.440 43.440 41.678 1.762 RESID 54 (L): H 8.500 8.500 8.396 0.104 RESID 55 (A): N 122.270 122.270 120.900 1.370 RESID 55 (A): HA 4.370 4.370 4.362 0.008 RESID 55 (A): C 181.940 181.940 179.765 2.175 RESID 55 (A): CA 54.710 54.710 54.444 0.266 RESID 55 (A): CB 17.590 17.590 18.526 -0.936 RESID 55 (A): H 8.350 8.350 8.102 0.248 RESID 56 (Q): N 122.320 122.320 118.481 3.839 RESID 56 (Q): HA 4.070 4.070 4.105 -0.035 RESID 56 (Q): C 178.840 178.840 178.192 0.648 RESID 56 (Q): CA 59.180 59.180 58.084 1.096 RESID 56 (Q): CB 28.050 28.050 28.670 -0.620 RESID 56 (Q): H 8.610 8.610 8.104 0.506 RESID 57 (E): N 115.890 115.890 116.197 -0.307 RESID 57 (E): HA 4.220 4.220 4.244 -0.024 RESID 57 (E): C 177.000 177.000 177.093 -0.093 RESID 57 (E): CA 56.680 56.680 56.575 0.105 RESID 57 (E): CB 30.790 30.790 30.256 0.534 RESID 57 (E): H 8.060 8.060 7.836 0.224 RESID 58 (G): N 107.440 107.440 106.384 1.056 RESID 58 (G): C 174.340 174.340 175.221 -0.881 RESID 58 (G): CA 45.580 45.580 45.460 0.120 RESID 58 (G): H 7.920 7.920 7.917 0.003 RESID 59 (K): N 118.190 118.190 118.292 -0.102 RESID 59 (K): HA 4.160 4.160 4.376 -0.216 RESID 59 (K): C 176.150 176.150 176.143 0.007 RESID 59 (K): CA 57.790 57.790 56.972 0.818 RESID 59 (K): CB 34.180 34.180 33.493 0.687 RESID 59 (K): H 8.170 8.170 8.500 -0.330 RESID 60 (I): N 107.860 107.860 113.006 -5.146 RESID 60 (I): HA 4.570 4.570 4.880 -0.310 RESID 60 (I): C 172.900 172.900 174.364 -1.464 RESID 60 (I): CA 58.540 58.540 59.126 -0.586 RESID 60 (I): CB 40.910 40.910 42.032 -1.122 RESID 60 (I): H 7.140 7.140 7.308 -0.168 RESID 61 (K): N 119.750 119.750 119.859 -0.109 RESID 61 (K): HA 4.410 4.410 4.627 -0.217 RESID 61 (K): C 173.930 173.930 174.104 -0.174 RESID 61 (K): CA 54.260 54.260 54.146 0.114 RESID 61 (K): CB 34.670 34.670 35.927 -1.257 RESID 61 (K): H 8.670 8.670 8.650 0.020 RESID 62 (E): N 117.580 117.580 119.177 -1.597 RESID 62 (E): HA 5.140 5.140 5.252 -0.112 RESID 62 (E): C 175.630 175.630 175.544 0.086 RESID 62 (E): CA 53.580 53.580 54.215 -0.635 RESID 62 (E): CB 33.910 33.910 33.059 0.851 RESID 62 (E): H 8.130 8.130 8.236 -0.106 RESID 63 (K): N 122.890 122.890 123.187 -0.297 RESID 63 (K): HA 4.550 4.550 4.657 -0.107 RESID 63 (K): C 174.510 174.510 175.384 -0.874 RESID 63 (K): CA 55.010 55.010 54.986 0.024 RESID 63 (K): CB 36.280 36.280 36.194 0.086 RESID 63 (K): H 8.880 8.880 8.923 -0.043 RESID 64 (T): N 117.560 117.560 119.565 -2.005 RESID 64 (T): HA 4.760 4.760 4.518 0.242 RESID 64 (T): C 173.870 173.870 173.934 -0.064 RESID 64 (T): CA 62.120 62.120 62.400 -0.280 RESID 64 (T): CB 69.740 69.740 69.287 0.453 RESID 64 (T): H 8.410 8.410 8.448 -0.038 RESID 65 (Y): N 127.630 127.630 128.696 -1.066 RESID 65 (Y): HA 4.710 4.710 4.586 0.124 RESID 65 (Y): C 175.780 175.780 176.047 -0.267 RESID 65 (Y): CA 56.530 56.530 56.899 -0.369 RESID 65 (Y): CB 39.220 39.220 37.489 1.731 RESID 65 (Y): H 8.770 8.770 8.718 0.052 RESID 67 (K): N 120.220 120.220 124.828 -4.608 RESID 67 (K): HA 4.200 4.200 4.423 -0.223 RESID 67 (K): C 175.890 175.890 175.625 0.265 RESID 67 (K): CA 56.300 56.300 56.023 0.277 RESID 67 (K): CB 32.180 32.180 33.245 -1.065 RESID 67 (K): H 8.110 8.110 8.603 -0.493 RESID 68 (Q): N 119.090 119.090 120.761 -1.671 RESID 68 (Q): HA 4.680 4.680 4.568 0.112 RESID 68 (Q): C 174.080 174.080 174.605 -0.525 RESID 68 (Q): CA 54.800 54.800 54.882 -0.082 RESID 68 (Q): CB 31.590 31.590 30.764 0.826 RESID 68 (Q): H 7.920 7.920 7.685 0.235 RESID 69 (K): N 123.400 123.400 126.580 -3.180 RESID 69 (K): HA 4.740 4.740 4.723 0.017 RESID 69 (K): C 175.820 175.820 175.363 0.457 RESID 69 (K): CA 56.090 56.090 56.178 -0.088 RESID 69 (K): CB 33.910 33.910 33.578 0.332 RESID 69 (K): H 8.370 8.370 8.882 -0.512 RESID 70 (I): N 120.640 120.640 124.017 -3.377 RESID 70 (I): HA 4.560 4.560 4.633 -0.073 RESID 70 (I): C 173.330 173.330 175.019 -1.689 RESID 70 (I): CA 59.050 59.050 58.740 0.310 RESID 70 (I): CB 40.680 40.680 38.177 2.503 RESID 70 (I): H 8.780 8.780 8.719 0.061 RESID 71 (Y): N 120.200 120.200 126.576 -6.376 RESID 71 (Y): HA 5.590 5.590 5.597 -0.007 RESID 71 (Y): C 175.840 175.840 175.279 0.561 RESID 71 (Y): CA 56.810 56.810 55.992 0.818 RESID 71 (Y): CB 42.520 42.520 42.059 0.461 RESID 71 (Y): H 8.810 8.810 9.366 -0.556 RESID 72 (F): N 113.950 113.950 116.892 -2.942 RESID 72 (F): HA 5.000 5.000 5.201 -0.201 RESID 72 (F): C 172.950 172.950 173.561 -0.611 RESID 72 (F): CA 55.710 55.710 55.763 -0.053 RESID 72 (F): CB 40.050 40.050 42.123 -2.073 RESID 72 (F): H 8.470 8.470 8.724 -0.254 RESID 73 (A): N 123.890 123.890 124.056 -0.166 RESID 73 (A): HA 4.540 4.540 4.244 0.296 RESID 73 (A): C 176.090 176.090 176.862 -0.772 RESID 73 (A): CA 51.470 51.470 52.443 -0.973 RESID 73 (A): CB 19.980 19.980 19.407 0.573 RESID 73 (A): H 8.850 8.850 8.854 -0.004 N HA C CA CB H RESID 14 (G): -1.710 ----- -0.102 0.472 ----- -0.752 RESID 15 (I): -0.522 -0.065 0.934 -0.620 1.030 -0.013 RESID 16 (I): 0.381 -0.402 -1.362 0.010 -0.042 -0.240 RESID 17 (L): -0.430 -0.162 -0.631 0.165 0.018 0.290 RESID 18 (R): -2.868 0.129 0.009 -0.330 -0.498 -0.501 RESID 19 (Y): -2.064 0.142 -0.358 -0.034 0.066 -0.435 RESID 20 (L): -0.645 -0.039 1.713 1.256 -0.093 -0.079 RESID 21 (Q): -0.113 -0.207 -0.037 0.512 -0.103 0.384 RESID 22 (E): -0.363 -0.103 0.308 0.357 -0.146 0.051 RESID 23 (Q): -1.746 -0.293 0.484 0.340 1.240 0.380 RESID 24 (N): -1.999 0.166 -0.612 -0.274 0.221 -0.175 RESID 25 (R): -3.649 0.045 -0.748 0.839 -0.642 -0.605 RESID 26 (P): ----- 0.394 ----- -1.030 0.509 ----- RESID 27 (Y): -4.085 0.385 0.167 0.682 3.057 -0.061 RESID 28 (S): -0.552 0.220 -0.989 -1.341 0.295 0.744 RESID 29 (A): -2.133 -0.146 -0.331 -0.171 0.298 1.106 RESID 30 (Q): -0.924 -0.150 -0.392 -0.058 -0.690 0.130 RESID 31 (D): -0.710 0.036 -0.963 -0.200 0.211 -0.097 RESID 32 (V): -0.090 -0.241 -0.866 1.414 -0.822 -0.273 RESID 33 (F): -4.167 0.033 0.187 -0.926 -0.247 0.147 RESID 34 (G): 0.079 ----- 0.388 -0.438 ----- -0.015 RESID 35 (N): -0.486 -0.016 -0.089 -0.483 -0.819 0.519 RESID 36 (L): -1.724 0.172 -0.238 -0.638 1.139 -0.344 RESID 37 (Q): 0.389 -0.158 0.560 0.837 -0.311 -0.754 RESID 38 (K): 2.307 -0.264 0.219 1.510 -0.586 0.834 RESID 39 (E): -1.906 -0.188 -0.966 -0.147 0.579 0.407 RESID 40 (H): -1.453 -0.062 1.537 0.256 0.783 0.159 RESID 41 (G): 0.041 ----- 0.491 2.082 ----- -0.056 RESID 42 (L): -4.354 -0.115 0.455 -0.577 0.407 -0.896 RESID 43 (G): -0.351 ----- -1.357 -0.008 ----- 0.310 RESID 44 (K): 2.644 -0.284 -1.034 0.785 -1.078 -0.295 RESID 45 (A): -2.961 -0.148 0.721 0.226 -0.551 0.103 RESID 46 (A): -1.324 -0.078 0.596 -0.208 -0.136 -0.755 RESID 47 (V): 1.361 -0.151 -1.093 0.079 -0.490 -0.079 RESID 48 (V): -0.328 -0.103 0.387 -0.159 0.614 0.305 RESID 49 (K): -1.597 0.067 -0.015 -0.541 0.331 -0.377 RESID 50 (A): -2.056 -0.052 -0.260 -0.120 0.912 0.108 RESID 51 (L): -0.595 -0.158 -0.983 0.162 -0.874 0.043 RESID 52 (D): -1.724 0.081 -0.104 -0.002 0.816 -0.362 RESID 53 (Q): -0.074 -0.155 -0.112 0.943 -0.031 0.278 RESID 54 (L): -0.667 -0.052 0.696 -0.020 1.762 0.104 RESID 55 (A): 1.370 0.008 2.175 0.266 -0.936 0.248 RESID 56 (Q): 3.839 -0.035 0.648 1.096 -0.620 0.506 RESID 57 (E): -0.307 -0.024 -0.093 0.105 0.534 0.224 RESID 58 (G): 1.056 ----- -0.881 0.120 ----- 0.003 RESID 59 (K): -0.102 -0.216 0.007 0.818 0.687 -0.330 RESID 60 (I): -5.146 -0.310 -1.464 -0.586 -1.122 -0.168 RESID 61 (K): -0.109 -0.217 -0.174 0.114 -1.257 0.020 RESID 62 (E): -1.597 -0.112 0.086 -0.635 0.851 -0.106 RESID 63 (K): -0.297 -0.107 -0.874 0.024 0.086 -0.043 RESID 64 (T): -2.005 0.242 -0.064 -0.280 0.453 -0.038 RESID 65 (Y): -1.066 0.124 -0.267 -0.369 1.731 0.052 RESID 67 (K): -4.608 -0.223 0.265 0.277 -1.065 -0.493 RESID 68 (Q): -1.671 0.112 -0.525 -0.082 0.826 0.235 RESID 69 (K): -3.180 0.017 0.457 -0.088 0.332 -0.512 RESID 70 (I): -3.377 -0.073 -1.689 0.310 2.503 0.061 RESID 71 (Y): -6.376 -0.007 0.561 0.818 0.461 -0.556 RESID 72 (F): -2.942 -0.201 -0.611 -0.053 -2.073 -0.254 RESID 73 (A): -0.166 0.296 -0.772 -0.973 0.573 -0.004 DATA CS_STAT_INFO N RMS: 2.227 ppm Count: 58 Average Difference: 1.204 +/- 1.890 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 65 Average Difference: 0.026 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.790 ppm Count: 59 Average Difference: 0.141 +/- 0.784 ppm DATA CS_STAT_INFO CA RMS: 0.656 ppm Count: 60 Average Difference: -0.105 +/- 0.653 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 55 Average Difference: -0.137 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 58 Average Difference: 0.033 +/- 0.398 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.173 -0.213 RESID 13 (P): C 177.740 177.740 179.048 -1.308 RESID 13 (P): CA 66.980 66.980 66.127 0.853 RESID 13 (P): CB 30.420 30.420 30.988 -0.569 RESID 14 (G): N 103.910 103.910 105.764 -1.854 RESID 14 (G): C 176.450 176.450 176.542 -0.092 RESID 14 (G): CA 47.200 47.200 46.755 0.445 RESID 14 (G): H 7.620 7.620 8.441 -0.821 RESID 15 (I): N 122.900 122.900 123.380 -0.480 RESID 15 (I): HA 3.470 3.470 3.562 -0.092 RESID 15 (I): C 178.810 178.810 177.971 0.839 RESID 15 (I): CA 64.740 64.740 65.313 -0.573 RESID 15 (I): CB 38.780 38.780 37.823 0.957 RESID 15 (I): H 7.660 7.660 7.695 -0.035 RESID 16 (I): N 120.300 120.300 119.967 0.333 RESID 16 (I): HA 3.330 3.330 3.675 -0.345 RESID 16 (I): C 176.680 176.680 178.037 -1.357 RESID 16 (I): CA 65.450 65.450 65.500 -0.050 RESID 16 (I): CB 37.870 37.870 37.854 0.016 RESID 16 (I): H 8.130 8.130 8.341 -0.211 RESID 17 (L): N 120.680 120.680 121.166 -0.486 RESID 17 (L): HA 3.860 3.860 4.027 -0.167 RESID 17 (L): C 177.830 177.830 178.634 -0.804 RESID 17 (L): CA 58.560 58.560 58.448 0.112 RESID 17 (L): CB 41.640 41.640 41.620 0.020 RESID 17 (L): H 8.560 8.560 8.157 0.403 RESID 18 (R): N 116.160 116.160 119.166 -3.006 RESID 18 (R): HA 4.080 4.080 4.022 0.058 RESID 18 (R): C 178.250 178.250 178.211 0.039 RESID 18 (R): CA 59.320 59.320 58.304 1.016 RESID 18 (R): CB 29.590 29.590 29.510 0.080 RESID 18 (R): H 7.580 7.580 7.990 -0.410 RESID 19 (Y): N 119.280 119.280 121.395 -2.115 RESID 19 (Y): HA 4.350 4.350 4.215 0.135 RESID 19 (Y): C 177.480 177.480 177.775 -0.295 RESID 19 (Y): CA 61.560 61.560 61.621 -0.061 RESID 19 (Y): CB 38.400 38.400 38.209 0.191 RESID 19 (Y): H 7.820 7.820 8.168 -0.348 RESID 20 (L): N 117.650 117.650 118.290 -0.640 RESID 20 (L): HA 3.920 3.920 3.934 -0.014 RESID 20 (L): C 181.270 181.270 179.552 1.718 RESID 20 (L): CA 58.350 58.350 57.111 1.239 RESID 20 (L): CB 41.630 41.630 41.647 -0.017 RESID 20 (L): H 8.610 8.610 8.721 -0.111 RESID 21 (Q): N 119.530 119.530 119.641 -0.111 RESID 21 (Q): HA 3.920 3.920 4.123 -0.203 RESID 21 (Q): C 177.950 177.950 177.957 -0.007 RESID 21 (Q): CA 58.840 58.840 58.322 0.518 RESID 21 (Q): CB 28.400 28.400 28.478 -0.078 RESID 21 (Q): H 8.630 8.630 8.185 0.445 RESID 22 (E): N 118.500 118.500 118.876 -0.376 RESID 22 (E): HA 4.010 4.010 4.108 -0.098 RESID 22 (E): C 178.790 178.790 178.496 0.294 RESID 22 (E): CA 58.630 58.630 58.310 0.320 RESID 22 (E): CB 29.870 29.870 30.023 -0.152 RESID 22 (E): H 8.260 8.260 8.223 0.037 RESID 23 (Q): N 115.130 115.130 116.791 -1.661 RESID 23 (Q): HA 3.970 3.970 4.267 -0.297 RESID 23 (Q): C 177.150 177.150 176.650 0.500 RESID 23 (Q): CA 56.500 56.500 56.121 0.379 RESID 23 (Q): CB 30.350 30.350 29.131 1.219 RESID 23 (Q): H 8.110 8.110 7.808 0.302 RESID 24 (N): N 113.770 113.770 115.838 -2.068 RESID 24 (N): HA 4.550 4.550 4.384 0.166 RESID 24 (N): C 173.280 173.280 173.886 -0.606 RESID 24 (N): CA 53.860 53.860 54.110 -0.250 RESID 24 (N): CB 37.840 37.840 37.602 0.238 RESID 24 (N): H 8.000 8.000 8.153 -0.153 RESID 25 (R): N 113.220 113.220 116.979 -3.759 RESID 25 (R): HA 4.730 4.730 4.679 0.051 RESID 25 (R): C 172.740 172.740 173.504 -0.764 RESID 25 (R): CA 53.390 53.390 52.505 0.885 RESID 25 (R): CB 31.500 31.500 32.094 -0.594 RESID 25 (R): H 7.100 7.100 7.734 -0.634 RESID 26 (P): HA 5.300 5.300 4.841 0.459 RESID 26 (P): CA 61.330 61.330 62.398 -1.067 RESID 26 (P): CB 32.690 32.690 32.121 0.569 RESID 27 (Y): N 118.560 118.560 122.639 -4.079 RESID 27 (Y): HA 5.160 5.160 4.791 0.369 RESID 27 (Y): C 175.960 175.960 175.936 0.024 RESID 27 (Y): CA 57.620 57.620 56.864 0.756 RESID 27 (Y): CB 45.830 45.830 42.613 3.217 RESID 27 (Y): H 9.040 9.040 8.988 0.052 RESID 28 (S): N 117.540 117.540 118.987 -1.447 RESID 28 (S): HA 5.290 5.290 4.935 0.355 RESID 28 (S): C 175.120 175.120 176.118 -0.998 RESID 28 (S): CA 56.790 56.790 57.886 -1.096 RESID 28 (S): CB 65.290 65.290 64.899 0.391 RESID 28 (S): H 9.590 9.590 8.742 0.848 RESID 29 (A): N 122.480 122.480 123.340 -0.860 RESID 29 (A): HA 3.890 3.890 4.061 -0.171 RESID 29 (A): C 179.570 179.570 180.036 -0.466 RESID 29 (A): CA 55.690 55.690 55.640 0.050 RESID 29 (A): CB 18.940 18.940 18.667 0.273 RESID 29 (A): H 9.830 9.830 8.987 0.843 RESID 30 (Q): N 116.680 116.680 116.659 0.021 RESID 30 (Q): HA 4.000 4.000 4.310 -0.310 RESID 30 (Q): C 178.110 178.110 178.485 -0.375 RESID 30 (Q): CA 59.020 59.020 58.278 0.742 RESID 30 (Q): CB 27.910 27.910 28.313 -0.403 RESID 30 (Q): H 8.580 8.580 8.420 0.160 RESID 31 (D): N 120.540 120.540 121.944 -1.404 RESID 31 (D): HA 4.570 4.570 4.532 0.038 RESID 31 (D): C 178.000 178.000 179.017 -1.017 RESID 31 (D): CA 57.070 57.070 57.478 -0.409 RESID 31 (D): CB 41.010 41.010 40.725 0.285 RESID 31 (D): H 7.950 7.950 8.323 -0.373 RESID 32 (V): N 120.050 120.050 119.857 0.193 RESID 32 (V): HA 3.110 3.110 3.476 -0.366 RESID 32 (V): C 176.700 176.700 177.595 -0.895 RESID 32 (V): CA 67.680 67.680 66.258 1.422 RESID 32 (V): CB 31.010 31.010 31.854 -0.844 RESID 32 (V): H 8.220 8.220 8.451 -0.231 RESID 33 (F): N 116.980 116.980 121.267 -4.287 RESID 33 (F): HA 4.130 4.130 4.139 -0.009 RESID 33 (F): C 177.340 177.340 177.182 0.158 RESID 33 (F): CA 60.180 60.180 60.794 -0.614 RESID 33 (F): CB 38.420 38.420 38.519 -0.099 RESID 33 (F): H 8.290 8.290 7.727 0.563 RESID 34 (G): N 105.970 105.970 106.011 -0.041 RESID 34 (G): C 176.440 176.440 176.031 0.409 RESID 34 (G): CA 46.760 46.760 47.134 -0.374 RESID 34 (G): H 8.560 8.560 8.525 0.035 RESID 35 (N): N 119.330 119.330 120.423 -1.093 RESID 35 (N): HA 4.500 4.500 4.470 0.030 RESID 35 (N): C 177.080 177.080 177.408 -0.328 RESID 35 (N): CA 54.580 54.580 55.312 -0.732 RESID 35 (N): CB 37.710 37.710 38.364 -0.654 RESID 35 (N): H 8.270 8.270 7.872 0.398 RESID 36 (L): N 117.960 117.960 119.652 -1.692 RESID 36 (L): HA 4.480 4.480 4.336 0.144 RESID 36 (L): C 177.990 177.990 178.853 -0.863 RESID 36 (L): CA 55.090 55.090 55.969 -0.879 RESID 36 (L): CB 42.270 42.270 41.250 1.020 RESID 36 (L): H 7.450 7.450 7.921 -0.471 RESID 37 (Q): N 121.190 121.190 120.503 0.687 RESID 37 (Q): HA 3.850 3.850 4.121 -0.271 RESID 37 (Q): C 178.240 178.240 177.781 0.459 RESID 37 (Q): CA 60.280 60.280 59.210 1.070 RESID 37 (Q): CB 27.980 27.980 28.326 -0.346 RESID 37 (Q): H 7.310 7.310 8.211 -0.901 RESID 38 (K): N 119.590 119.590 118.021 1.569 RESID 38 (K): HA 3.860 3.860 4.128 -0.268 RESID 38 (K): C 178.090 178.090 178.175 -0.085 RESID 38 (K): CA 59.400 59.400 58.409 0.991 RESID 38 (K): CB 31.700 31.700 32.574 -0.874 RESID 38 (K): H 8.500 8.500 7.534 0.966 RESID 39 (E): N 116.720 116.720 117.730 -1.010 RESID 39 (E): HA 3.920 3.920 4.115 -0.195 RESID 39 (E): C 176.580 176.580 177.852 -1.272 RESID 39 (E): CA 58.250 58.250 58.364 -0.114 RESID 39 (E): CB 30.480 30.480 30.268 0.211 RESID 39 (E): H 8.290 8.290 7.910 0.380 RESID 40 (H): N 112.640 112.640 114.643 -2.003 RESID 40 (H): HA 4.710 4.710 4.733 -0.023 RESID 40 (H): C 176.970 176.970 175.568 1.402 RESID 40 (H): CA 56.630 56.630 56.030 0.600 RESID 40 (H): CB 32.970 32.970 31.158 1.812 RESID 40 (H): H 7.640 7.640 7.554 0.086 RESID 41 (G): N 108.210 108.210 108.234 -0.024 RESID 41 (G): C 174.560 174.560 174.267 0.293 RESID 41 (G): CA 47.180 47.180 45.453 1.727 RESID 41 (G): H 8.100 8.100 8.055 0.045 RESID 42 (L): N 117.300 117.300 121.335 -4.035 RESID 42 (L): HA 4.310 4.310 4.422 -0.112 RESID 42 (L): C 177.790 177.790 177.552 0.238 RESID 42 (L): CA 54.410 54.410 54.921 -0.511 RESID 42 (L): CB 42.820 42.820 42.477 0.343 RESID 42 (L): H 6.850 6.850 7.808 -0.958 RESID 43 (G): N 109.450 109.450 109.140 0.310 RESID 43 (G): C 173.630 173.630 174.685 -1.055 RESID 43 (G): CA 44.340 44.340 44.547 -0.207 RESID 43 (G): H 8.690 8.690 8.298 0.392 RESID 44 (K): N 123.130 123.130 120.886 2.244 RESID 44 (K): HA 3.180 3.180 3.134 0.046 RESID 44 (K): C 177.960 177.960 178.546 -0.586 RESID 44 (K): CA 60.450 60.450 59.049 1.401 RESID 44 (K): CB 30.950 30.950 31.915 -0.965 RESID 44 (K): H 8.320 8.320 8.669 -0.349 RESID 45 (A): N 119.150 119.150 121.446 -2.296 RESID 45 (A): HA 3.970 3.970 4.089 -0.119 RESID 45 (A): C 180.320 180.320 179.434 0.886 RESID 45 (A): CA 54.980 54.980 54.649 0.331 RESID 45 (A): CB 17.380 17.380 17.860 -0.480 RESID 45 (A): H 8.360 8.360 8.335 0.025 RESID 46 (A): N 120.560 120.560 121.965 -1.405 RESID 46 (A): HA 4.030 4.030 4.101 -0.071 RESID 46 (A): C 180.760 180.760 180.133 0.627 RESID 46 (A): CA 54.530 54.530 54.727 -0.197 RESID 46 (A): CB 18.070 18.070 18.210 -0.140 RESID 46 (A): H 7.530 7.530 8.174 -0.644 RESID 47 (V): N 120.280 120.280 118.925 1.355 RESID 47 (V): HA 3.380 3.380 3.524 -0.144 RESID 47 (V): C 176.860 176.860 177.951 -1.091 RESID 47 (V): CA 66.720 66.720 66.609 0.112 RESID 47 (V): CB 31.420 31.420 31.902 -0.482 RESID 47 (V): H 7.910 7.910 7.967 -0.057 RESID 48 (V): N 119.370 119.370 119.704 -0.334 RESID 48 (V): HA 3.350 3.350 3.437 -0.087 RESID 48 (V): C 178.200 178.200 177.787 0.413 RESID 48 (V): CA 66.860 66.860 67.006 -0.146 RESID 48 (V): CB 31.980 31.980 31.334 0.646 RESID 48 (V): H 8.240 8.240 7.965 0.275 RESID 49 (K): N 117.640 117.640 119.187 -1.547 RESID 49 (K): HA 4.080 4.080 4.014 0.066 RESID 49 (K): C 178.920 178.920 178.914 0.006 RESID 49 (K): CA 58.990 58.990 59.481 -0.491 RESID 49 (K): CB 32.520 32.520 32.183 0.337 RESID 49 (K): H 7.830 7.830 8.237 -0.407 RESID 50 (A): N 120.810 120.810 122.915 -2.105 RESID 50 (A): HA 4.060 4.060 4.120 -0.060 RESID 50 (A): C 179.390 179.390 179.638 -0.248 RESID 50 (A): CA 54.800 54.800 54.905 -0.105 RESID 50 (A): CB 19.000 19.000 18.077 0.923 RESID 50 (A): H 7.920 7.920 7.819 0.101 RESID 51 (L): N 118.510 118.510 119.199 -0.689 RESID 51 (L): HA 3.560 3.560 3.727 -0.167 RESID 51 (L): C 177.800 177.800 178.781 -0.981 RESID 51 (L): CA 58.210 58.210 58.065 0.145 RESID 51 (L): CB 40.290 40.290 41.170 -0.880 RESID 51 (L): H 8.210 8.210 8.198 0.012 RESID 52 (D): N 116.940 116.940 118.709 -1.769 RESID 52 (D): HA 4.520 4.520 4.480 0.040 RESID 52 (D): C 178.800 178.800 179.002 -0.202 RESID 52 (D): CA 57.400 57.400 57.269 0.131 RESID 52 (D): CB 40.910 40.910 40.099 0.811 RESID 52 (D): H 7.710 7.710 8.053 -0.343 RESID 53 (Q): N 120.360 120.360 120.487 -0.127 RESID 53 (Q): HA 3.980 3.980 4.140 -0.160 RESID 53 (Q): C 178.310 178.310 178.404 -0.094 RESID 53 (Q): CA 59.370 59.370 58.462 0.908 RESID 53 (Q): CB 28.340 28.340 28.372 -0.032 RESID 53 (Q): H 8.200 8.200 7.957 0.243 RESID 54 (L): N 118.990 118.990 119.742 -0.752 RESID 54 (L): HA 3.980 3.980 4.092 -0.112 RESID 54 (L): C 179.660 179.660 179.006 0.654 RESID 54 (L): CA 57.750 57.750 57.704 0.046 RESID 54 (L): CB 43.440 43.440 41.722 1.718 RESID 54 (L): H 8.500 8.500 8.391 0.109 RESID 55 (A): N 122.270 122.270 121.046 1.224 RESID 55 (A): HA 4.370 4.370 4.402 -0.032 RESID 55 (A): C 181.940 181.940 179.766 2.174 RESID 55 (A): CA 54.710 54.710 54.462 0.248 RESID 55 (A): CB 17.590 17.590 18.558 -0.969 RESID 55 (A): H 8.350 8.350 8.156 0.194 RESID 56 (Q): N 122.320 122.320 118.448 3.872 RESID 56 (Q): HA 4.070 4.070 4.103 -0.033 RESID 56 (Q): C 178.840 178.840 178.250 0.590 RESID 56 (Q): CA 59.180 59.180 58.089 1.091 RESID 56 (Q): CB 28.050 28.050 28.651 -0.601 RESID 56 (Q): H 8.610 8.610 8.115 0.495 RESID 57 (E): N 115.890 115.890 116.451 -0.561 RESID 57 (E): HA 4.220 4.220 4.205 0.015 RESID 57 (E): C 177.000 177.000 177.244 -0.244 RESID 57 (E): CA 56.680 56.680 56.741 -0.061 RESID 57 (E): CB 30.790 30.790 30.258 0.532 RESID 57 (E): H 8.060 8.060 7.906 0.154 RESID 58 (G): N 107.440 107.440 106.012 1.428 RESID 58 (G): C 174.340 174.340 175.173 -0.833 RESID 58 (G): CA 45.580 45.580 45.329 0.251 RESID 58 (G): H 7.920 7.920 8.009 -0.089 RESID 59 (K): N 118.190 118.190 118.525 -0.335 RESID 59 (K): HA 4.160 4.160 4.386 -0.226 RESID 59 (K): C 176.150 176.150 176.032 0.118 RESID 59 (K): CA 57.790 57.790 56.956 0.834 RESID 59 (K): CB 34.180 34.180 33.549 0.631 RESID 59 (K): H 8.170 8.170 8.582 -0.412 RESID 60 (I): N 107.860 107.860 113.132 -5.272 RESID 60 (I): HA 4.570 4.570 4.846 -0.276 RESID 60 (I): C 172.900 172.900 174.198 -1.298 RESID 60 (I): CA 58.540 58.540 59.179 -0.639 RESID 60 (I): CB 40.910 40.910 42.083 -1.173 RESID 60 (I): H 7.140 7.140 7.324 -0.184 RESID 61 (K): N 119.750 119.750 121.515 -1.765 RESID 61 (K): HA 4.410 4.410 4.568 -0.158 RESID 61 (K): C 173.930 173.930 174.553 -0.623 RESID 61 (K): CA 54.260 54.260 54.575 -0.315 RESID 61 (K): CB 34.670 34.670 35.394 -0.724 RESID 61 (K): H 8.670 8.670 8.440 0.230 RESID 62 (E): N 117.580 117.580 120.888 -3.308 RESID 62 (E): HA 5.140 5.140 5.075 0.065 RESID 62 (E): C 175.630 175.630 175.529 0.101 RESID 62 (E): CA 53.580 53.580 54.075 -0.494 RESID 62 (E): CB 33.910 33.910 32.335 1.575 RESID 62 (E): H 8.130 8.130 8.402 -0.272 RESID 63 (K): N 122.890 122.890 123.480 -0.590 RESID 63 (K): HA 4.550 4.550 4.624 -0.074 RESID 63 (K): C 174.510 174.510 175.344 -0.834 RESID 63 (K): CA 55.010 55.010 54.969 0.040 RESID 63 (K): CB 36.280 36.280 36.287 -0.007 RESID 63 (K): H 8.880 8.880 8.757 0.123 RESID 64 (T): N 117.560 117.560 119.900 -2.340 RESID 64 (T): HA 4.760 4.760 4.648 0.112 RESID 64 (T): C 173.870 173.870 173.945 -0.075 RESID 64 (T): CA 62.120 62.120 62.605 -0.485 RESID 64 (T): CB 69.740 69.740 69.192 0.548 RESID 64 (T): H 8.410 8.410 8.490 -0.080 RESID 65 (Y): N 127.630 127.630 128.422 -0.792 RESID 65 (Y): HA 4.710 4.710 4.513 0.197 RESID 65 (Y): C 175.780 175.780 176.169 -0.389 RESID 65 (Y): CA 56.530 56.530 57.025 -0.495 RESID 65 (Y): CB 39.220 39.220 37.660 1.560 RESID 65 (Y): H 8.770 8.770 9.102 -0.332 RESID 67 (K): N 120.220 120.220 124.622 -4.402 RESID 67 (K): HA 4.200 4.200 4.460 -0.260 RESID 67 (K): C 175.890 175.890 175.855 0.035 RESID 67 (K): CA 56.300 56.300 56.097 0.203 RESID 67 (K): CB 32.180 32.180 33.388 -1.208 RESID 67 (K): H 8.110 8.110 8.629 -0.519 RESID 68 (Q): N 119.090 119.090 119.695 -0.605 RESID 68 (Q): HA 4.680 4.680 4.612 0.068 RESID 68 (Q): C 174.080 174.080 174.318 -0.238 RESID 68 (Q): CA 54.800 54.800 54.810 -0.010 RESID 68 (Q): CB 31.590 31.590 32.361 -0.771 RESID 68 (Q): H 7.920 7.920 7.603 0.317 RESID 69 (K): N 123.400 123.400 121.110 2.290 RESID 69 (K): HA 4.740 4.740 5.117 -0.377 RESID 69 (K): C 175.820 175.820 175.689 0.131 RESID 69 (K): CA 56.090 56.090 55.450 0.640 RESID 69 (K): CB 33.910 33.910 35.181 -1.271 RESID 69 (K): H 8.370 8.370 8.658 -0.288 RESID 70 (I): N 120.640 120.640 120.886 -0.246 RESID 70 (I): HA 4.560 4.560 4.726 -0.166 RESID 70 (I): C 173.330 173.330 174.484 -1.154 RESID 70 (I): CA 59.050 59.050 60.520 -1.470 RESID 70 (I): CB 40.680 40.680 41.051 -0.371 RESID 70 (I): H 8.780 8.780 8.972 -0.192 RESID 71 (Y): N 120.200 120.200 125.153 -4.953 RESID 71 (Y): HA 5.590 5.590 5.677 -0.087 RESID 71 (Y): C 175.840 175.840 175.280 0.560 RESID 71 (Y): CA 56.810 56.810 56.026 0.784 RESID 71 (Y): CB 42.520 42.520 41.649 0.871 RESID 71 (Y): H 8.810 8.810 9.346 -0.536 RESID 72 (F): N 113.950 113.950 117.136 -3.186 RESID 72 (F): HA 5.000 5.000 5.205 -0.205 RESID 72 (F): C 172.950 172.950 173.555 -0.605 RESID 72 (F): CA 55.710 55.710 55.642 0.068 RESID 72 (F): CB 40.050 40.050 42.188 -2.138 RESID 72 (F): H 8.470 8.470 8.772 -0.302 RESID 73 (A): N 123.890 123.890 124.091 -0.201 RESID 73 (A): HA 4.540 4.540 4.245 0.295 RESID 73 (A): C 176.090 176.090 176.868 -0.778 RESID 73 (A): CA 51.470 51.470 52.447 -0.977 RESID 73 (A): CB 19.980 19.980 19.409 0.571 RESID 73 (A): H 8.850 8.850 8.848 0.002 N HA C CA CB H RESID 14 (G): -1.854 ----- -0.092 0.445 ----- -0.821 RESID 15 (I): -0.480 -0.092 0.839 -0.573 0.957 -0.035 RESID 16 (I): 0.333 -0.345 -1.357 -0.050 0.016 -0.211 RESID 17 (L): -0.486 -0.167 -0.804 0.112 0.020 0.403 RESID 18 (R): -3.006 0.058 0.039 1.016 0.080 -0.410 RESID 19 (Y): -2.115 0.135 -0.295 -0.061 0.191 -0.348 RESID 20 (L): -0.640 -0.014 1.718 1.239 -0.017 -0.111 RESID 21 (Q): -0.111 -0.203 -0.007 0.518 -0.078 0.445 RESID 22 (E): -0.376 -0.098 0.294 0.320 -0.152 0.037 RESID 23 (Q): -1.661 -0.297 0.500 0.379 1.219 0.302 RESID 24 (N): -2.068 0.166 -0.606 -0.250 0.238 -0.153 RESID 25 (R): -3.759 0.051 -0.764 0.885 -0.594 -0.634 RESID 26 (P): ----- 0.459 ----- -1.067 0.569 ----- RESID 27 (Y): -4.079 0.369 0.024 0.756 3.217 0.052 RESID 28 (S): -1.447 0.355 -0.998 -1.096 0.391 0.848 RESID 29 (A): -0.860 -0.171 -0.466 0.050 0.273 0.843 RESID 30 (Q): 0.021 -0.310 -0.375 0.742 -0.403 0.160 RESID 31 (D): -1.404 0.038 -1.017 -0.409 0.285 -0.373 RESID 32 (V): 0.193 -0.366 -0.895 1.422 -0.844 -0.231 RESID 33 (F): -4.287 -0.009 0.158 -0.614 -0.099 0.563 RESID 34 (G): -0.041 ----- 0.409 -0.374 ----- 0.035 RESID 35 (N): -1.093 0.030 -0.328 -0.732 -0.654 0.398 RESID 36 (L): -1.692 0.144 -0.863 -0.879 1.020 -0.471 RESID 37 (Q): 0.687 -0.271 0.459 1.070 -0.346 -0.901 RESID 38 (K): 1.569 -0.268 -0.085 0.991 -0.874 0.966 RESID 39 (E): -1.010 -0.195 -1.272 -0.114 0.211 0.380 RESID 40 (H): -2.003 -0.023 1.402 0.600 1.812 0.086 RESID 41 (G): -0.024 ----- 0.293 1.727 ----- 0.045 RESID 42 (L): -4.035 -0.112 0.238 -0.511 0.343 -0.958 RESID 43 (G): 0.310 ----- -1.055 -0.207 ----- 0.392 RESID 44 (K): 2.244 0.046 -0.586 1.401 -0.965 -0.349 RESID 45 (A): -2.296 -0.119 0.886 0.331 -0.480 0.025 RESID 46 (A): -1.405 -0.071 0.627 -0.197 -0.140 -0.644 RESID 47 (V): 1.355 -0.144 -1.091 0.112 -0.482 -0.057 RESID 48 (V): -0.334 -0.087 0.413 -0.146 0.646 0.275 RESID 49 (K): -1.547 0.066 0.006 -0.491 0.337 -0.407 RESID 50 (A): -2.105 -0.060 -0.248 -0.105 0.923 0.101 RESID 51 (L): -0.689 -0.167 -0.981 0.145 -0.880 0.012 RESID 52 (D): -1.769 0.040 -0.202 0.131 0.811 -0.343 RESID 53 (Q): -0.127 -0.160 -0.094 0.908 -0.032 0.243 RESID 54 (L): -0.752 -0.112 0.654 0.046 1.718 0.109 RESID 55 (A): 1.224 -0.032 2.174 0.248 -0.969 0.194 RESID 56 (Q): 3.872 -0.033 0.590 1.091 -0.601 0.495 RESID 57 (E): -0.561 0.015 -0.244 -0.061 0.532 0.154 RESID 58 (G): 1.428 ----- -0.833 0.251 ----- -0.089 RESID 59 (K): -0.335 -0.226 0.118 0.834 0.631 -0.412 RESID 60 (I): -5.272 -0.276 -1.298 -0.639 -1.173 -0.184 RESID 61 (K): -1.765 -0.158 -0.623 -0.315 -0.724 0.230 RESID 62 (E): -3.308 0.065 0.101 -0.494 1.575 -0.272 RESID 63 (K): -0.590 -0.074 -0.834 0.040 -0.007 0.123 RESID 64 (T): -2.340 0.112 -0.075 -0.485 0.548 -0.080 RESID 65 (Y): -0.792 0.197 -0.389 -0.495 1.560 -0.332 RESID 67 (K): -4.402 -0.260 0.035 0.203 -1.208 -0.519 RESID 68 (Q): -0.605 0.068 -0.238 -0.010 -0.771 0.317 RESID 69 (K): 2.290 -0.377 0.131 0.640 -1.271 -0.288 RESID 70 (I): -0.246 -0.166 -1.154 -1.470 -0.371 -0.192 RESID 71 (Y): -4.953 -0.087 0.560 0.784 0.871 -0.536 RESID 72 (F): -3.186 -0.205 -0.605 0.068 -2.138 -0.302 RESID 73 (A): -0.201 0.295 -0.778 -0.977 0.571 0.002 DATA CS_STAT_INFO N RMS: 2.116 ppm Count: 58 Average Difference: 1.079 +/- 1.837 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 65 Average Difference: 0.024 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.763 ppm Count: 59 Average Difference: 0.173 +/- 0.750 ppm DATA CS_STAT_INFO CA RMS: 0.697 ppm Count: 60 Average Difference: -0.126 +/- 0.691 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 55 Average Difference: -0.086 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 58 Average Difference: 0.042 +/- 0.413 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.164 -0.204 RESID 13 (P): C 177.740 177.740 179.064 -1.324 RESID 13 (P): CA 66.980 66.980 66.151 0.829 RESID 13 (P): CB 30.420 30.420 30.970 -0.550 RESID 14 (G): N 103.910 103.910 105.800 -1.890 RESID 14 (G): C 176.450 176.450 176.543 -0.093 RESID 14 (G): CA 47.200 47.200 46.727 0.473 RESID 14 (G): H 7.620 7.620 8.427 -0.806 RESID 15 (I): N 122.900 122.900 123.332 -0.432 RESID 15 (I): HA 3.470 3.470 3.609 -0.139 RESID 15 (I): C 178.810 178.810 178.003 0.807 RESID 15 (I): CA 64.740 64.740 65.372 -0.632 RESID 15 (I): CB 38.780 38.780 37.927 0.853 RESID 15 (I): H 7.660 7.660 7.765 -0.105 RESID 16 (I): N 120.300 120.300 120.007 0.293 RESID 16 (I): HA 3.330 3.330 3.658 -0.328 RESID 16 (I): C 176.680 176.680 177.984 -1.304 RESID 16 (I): CA 65.450 65.450 65.478 -0.029 RESID 16 (I): CB 37.870 37.870 37.868 0.002 RESID 16 (I): H 8.130 8.130 8.372 -0.242 RESID 17 (L): N 120.680 120.680 120.905 -0.225 RESID 17 (L): HA 3.860 3.860 3.985 -0.125 RESID 17 (L): C 177.830 177.830 178.372 -0.542 RESID 17 (L): CA 58.560 58.560 58.482 0.078 RESID 17 (L): CB 41.640 41.640 41.566 0.074 RESID 17 (L): H 8.560 8.560 8.148 0.412 RESID 18 (R): N 116.160 116.160 118.450 -2.290 RESID 18 (R): HA 4.080 4.080 3.956 0.124 RESID 18 (R): C 178.250 178.250 178.445 -0.195 RESID 18 (R): CA 59.320 59.320 59.403 -0.083 RESID 18 (R): CB 29.590 29.590 29.979 -0.389 RESID 18 (R): H 7.580 7.580 8.027 -0.447 RESID 19 (Y): N 119.280 119.280 121.171 -1.891 RESID 19 (Y): HA 4.350 4.350 4.180 0.170 RESID 19 (Y): C 177.480 177.480 177.872 -0.392 RESID 19 (Y): CA 61.560 61.560 61.413 0.147 RESID 19 (Y): CB 38.400 38.400 38.207 0.193 RESID 19 (Y): H 7.820 7.820 8.140 -0.320 RESID 20 (L): N 117.650 117.650 118.703 -1.053 RESID 20 (L): HA 3.920 3.920 3.861 0.059 RESID 20 (L): C 181.270 181.270 179.618 1.652 RESID 20 (L): CA 58.350 58.350 57.609 0.741 RESID 20 (L): CB 41.630 41.630 41.762 -0.132 RESID 20 (L): H 8.610 8.610 8.627 -0.017 RESID 21 (Q): N 119.530 119.530 118.474 1.056 RESID 21 (Q): HA 3.920 3.920 4.082 -0.162 RESID 21 (Q): C 177.950 177.950 178.262 -0.312 RESID 21 (Q): CA 58.840 58.840 58.675 0.165 RESID 21 (Q): CB 28.400 28.400 28.852 -0.452 RESID 21 (Q): H 8.630 8.630 8.052 0.578 RESID 22 (E): N 118.500 118.500 118.394 0.106 RESID 22 (E): HA 4.010 4.010 4.113 -0.103 RESID 22 (E): C 178.790 178.790 178.016 0.774 RESID 22 (E): CA 58.630 58.630 58.659 -0.029 RESID 22 (E): CB 29.870 29.870 29.774 0.096 RESID 22 (E): H 8.260 8.260 8.029 0.231 RESID 23 (Q): N 115.130 115.130 115.267 -0.137 RESID 23 (Q): HA 3.970 3.970 4.316 -0.346 RESID 23 (Q): C 177.150 177.150 176.125 1.025 RESID 23 (Q): CA 56.500 56.500 55.735 0.765 RESID 23 (Q): CB 30.350 30.350 29.495 0.855 RESID 23 (Q): H 8.110 8.110 7.862 0.248 RESID 24 (N): N 113.770 113.770 117.166 -3.396 RESID 24 (N): HA 4.550 4.550 4.376 0.174 RESID 24 (N): C 173.280 173.280 173.578 -0.298 RESID 24 (N): CA 53.860 53.860 54.164 -0.304 RESID 24 (N): CB 37.840 37.840 37.225 0.615 RESID 24 (N): H 8.000 8.000 8.012 -0.012 RESID 25 (R): N 113.220 113.220 115.361 -2.141 RESID 25 (R): HA 4.730 4.730 4.636 0.094 RESID 25 (R): C 172.740 172.740 173.084 -0.344 RESID 25 (R): CA 53.390 53.390 53.711 -0.321 RESID 25 (R): CB 31.500 31.500 31.351 0.149 RESID 25 (R): H 7.100 7.100 7.638 -0.538 RESID 26 (P): HA 5.300 5.300 4.840 0.460 RESID 26 (P): CA 61.330 61.330 62.268 -0.938 RESID 26 (P): CB 32.690 32.690 32.296 0.394 RESID 27 (Y): N 118.560 118.560 120.681 -2.121 RESID 27 (Y): HA 5.160 5.160 4.744 0.416 RESID 27 (Y): C 175.960 175.960 175.728 0.232 RESID 27 (Y): CA 57.620 57.620 57.024 0.596 RESID 27 (Y): CB 45.830 45.830 42.857 2.973 RESID 27 (Y): H 9.040 9.040 8.926 0.114 RESID 28 (S): N 117.540 117.540 117.822 -0.282 RESID 28 (S): HA 5.290 5.290 5.064 0.226 RESID 28 (S): C 175.120 175.120 176.056 -0.936 RESID 28 (S): CA 56.790 56.790 57.976 -1.186 RESID 28 (S): CB 65.290 65.290 65.106 0.184 RESID 28 (S): H 9.590 9.590 8.719 0.871 RESID 29 (A): N 122.480 122.480 124.147 -1.667 RESID 29 (A): HA 3.890 3.890 4.129 -0.239 RESID 29 (A): C 179.570 179.570 179.955 -0.385 RESID 29 (A): CA 55.690 55.690 55.824 -0.134 RESID 29 (A): CB 18.940 18.940 18.711 0.229 RESID 29 (A): H 9.830 9.830 8.937 0.893 RESID 30 (Q): N 116.680 116.680 117.602 -0.922 RESID 30 (Q): HA 4.000 4.000 4.184 -0.184 RESID 30 (Q): C 178.110 178.110 178.467 -0.357 RESID 30 (Q): CA 59.020 59.020 59.004 0.016 RESID 30 (Q): CB 27.910 27.910 28.634 -0.724 RESID 30 (Q): H 8.580 8.580 8.492 0.088 RESID 31 (D): N 120.540 120.540 121.285 -0.745 RESID 31 (D): HA 4.570 4.570 4.528 0.042 RESID 31 (D): C 178.000 178.000 178.984 -0.984 RESID 31 (D): CA 57.070 57.070 57.321 -0.251 RESID 31 (D): CB 41.010 41.010 40.824 0.186 RESID 31 (D): H 7.950 7.950 7.961 -0.011 RESID 32 (V): N 120.050 120.050 119.977 0.073 RESID 32 (V): HA 3.110 3.110 3.456 -0.346 RESID 32 (V): C 176.700 176.700 177.673 -0.973 RESID 32 (V): CA 67.680 67.680 66.241 1.439 RESID 32 (V): CB 31.010 31.010 31.870 -0.860 RESID 32 (V): H 8.220 8.220 8.431 -0.211 RESID 33 (F): N 116.980 116.980 121.272 -4.292 RESID 33 (F): HA 4.130 4.130 4.119 0.011 RESID 33 (F): C 177.340 177.340 177.199 0.141 RESID 33 (F): CA 60.180 60.180 60.780 -0.600 RESID 33 (F): CB 38.420 38.420 38.617 -0.197 RESID 33 (F): H 8.290 8.290 7.858 0.432 RESID 34 (G): N 105.970 105.970 105.449 0.521 RESID 34 (G): C 176.440 176.440 176.009 0.431 RESID 34 (G): CA 46.760 46.760 47.078 -0.319 RESID 34 (G): H 8.560 8.560 8.560 -0.000 RESID 35 (N): N 119.330 119.330 119.797 -0.467 RESID 35 (N): HA 4.500 4.500 4.487 0.013 RESID 35 (N): C 177.080 177.080 177.130 -0.050 RESID 35 (N): CA 54.580 54.580 55.017 -0.437 RESID 35 (N): CB 37.710 37.710 38.553 -0.843 RESID 35 (N): H 8.270 8.270 7.837 0.433 RESID 36 (L): N 117.960 117.960 118.927 -0.967 RESID 36 (L): HA 4.480 4.480 4.533 -0.053 RESID 36 (L): C 177.990 177.990 178.059 -0.069 RESID 36 (L): CA 55.090 55.090 54.779 0.311 RESID 36 (L): CB 42.270 42.270 41.232 1.038 RESID 36 (L): H 7.450 7.450 7.636 -0.186 RESID 37 (Q): N 121.190 121.190 121.845 -0.655 RESID 37 (Q): HA 3.850 3.850 4.172 -0.322 RESID 37 (Q): C 178.240 178.240 177.515 0.725 RESID 37 (Q): CA 60.280 60.280 59.423 0.857 RESID 37 (Q): CB 27.980 27.980 28.402 -0.422 RESID 37 (Q): H 7.310 7.310 7.988 -0.678 RESID 38 (K): N 119.590 119.590 117.014 2.576 RESID 38 (K): HA 3.860 3.860 4.165 -0.305 RESID 38 (K): C 178.090 178.090 178.723 -0.633 RESID 38 (K): CA 59.400 59.400 58.111 1.289 RESID 38 (K): CB 31.700 31.700 32.507 -0.807 RESID 38 (K): H 8.500 8.500 7.881 0.619 RESID 39 (E): N 116.720 116.720 117.765 -1.045 RESID 39 (E): HA 3.920 3.920 4.112 -0.192 RESID 39 (E): C 176.580 176.580 177.552 -0.972 RESID 39 (E): CA 58.250 58.250 58.245 0.005 RESID 39 (E): CB 30.480 30.480 30.138 0.342 RESID 39 (E): H 8.290 8.290 8.322 -0.032 RESID 40 (H): N 112.640 112.640 114.399 -1.759 RESID 40 (H): HA 4.710 4.710 4.702 0.008 RESID 40 (H): C 176.970 176.970 174.868 2.102 RESID 40 (H): CA 56.630 56.630 55.209 1.421 RESID 40 (H): CB 32.970 32.970 30.842 2.128 RESID 40 (H): H 7.640 7.640 7.607 0.033 RESID 41 (G): N 108.210 108.210 108.636 -0.426 RESID 41 (G): C 174.560 174.560 174.640 -0.080 RESID 41 (G): CA 47.180 47.180 45.552 1.628 RESID 41 (G): H 8.100 8.100 7.704 0.396 RESID 42 (L): N 117.300 117.300 121.332 -4.032 RESID 42 (L): HA 4.310 4.310 4.501 -0.191 RESID 42 (L): C 177.790 177.790 177.163 0.627 RESID 42 (L): CA 54.410 54.410 54.544 -0.134 RESID 42 (L): CB 42.820 42.820 42.599 0.221 RESID 42 (L): H 6.850 6.850 7.751 -0.901 RESID 43 (G): N 109.450 109.450 109.622 -0.172 RESID 43 (G): C 173.630 173.630 174.493 -0.863 RESID 43 (G): CA 44.340 44.340 44.406 -0.066 RESID 43 (G): H 8.690 8.690 8.454 0.236 RESID 44 (K): N 123.130 123.130 120.668 2.462 RESID 44 (K): HA 3.180 3.180 3.199 -0.019 RESID 44 (K): C 177.960 177.960 178.540 -0.580 RESID 44 (K): CA 60.450 60.450 59.028 1.422 RESID 44 (K): CB 30.950 30.950 31.888 -0.938 RESID 44 (K): H 8.320 8.320 8.648 -0.328 RESID 45 (A): N 119.150 119.150 121.491 -2.341 RESID 45 (A): HA 3.970 3.970 4.087 -0.117 RESID 45 (A): C 180.320 180.320 179.442 0.878 RESID 45 (A): CA 54.980 54.980 54.693 0.287 RESID 45 (A): CB 17.380 17.380 17.847 -0.467 RESID 45 (A): H 8.360 8.360 8.338 0.022 RESID 46 (A): N 120.560 120.560 121.887 -1.327 RESID 46 (A): HA 4.030 4.030 4.103 -0.073 RESID 46 (A): C 180.760 180.760 180.137 0.623 RESID 46 (A): CA 54.530 54.530 54.729 -0.199 RESID 46 (A): CB 18.070 18.070 18.202 -0.132 RESID 46 (A): H 7.530 7.530 8.248 -0.718 RESID 47 (V): N 120.280 120.280 118.948 1.332 RESID 47 (V): HA 3.380 3.380 3.528 -0.148 RESID 47 (V): C 176.860 176.860 177.942 -1.082 RESID 47 (V): CA 66.720 66.720 66.599 0.121 RESID 47 (V): CB 31.420 31.420 31.918 -0.498 RESID 47 (V): H 7.910 7.910 7.977 -0.067 RESID 48 (V): N 119.370 119.370 119.853 -0.483 RESID 48 (V): HA 3.350 3.350 3.436 -0.086 RESID 48 (V): C 178.200 178.200 177.707 0.493 RESID 48 (V): CA 66.860 66.860 67.112 -0.252 RESID 48 (V): CB 31.980 31.980 31.342 0.638 RESID 48 (V): H 8.240 8.240 8.136 0.104 RESID 49 (K): N 117.640 117.640 119.046 -1.406 RESID 49 (K): HA 4.080 4.080 3.986 0.094 RESID 49 (K): C 178.920 178.920 178.893 0.027 RESID 49 (K): CA 58.990 58.990 59.618 -0.628 RESID 49 (K): CB 32.520 32.520 32.148 0.372 RESID 49 (K): H 7.830 7.830 8.148 -0.318 RESID 50 (A): N 120.810 120.810 123.332 -2.522 RESID 50 (A): HA 4.060 4.060 4.137 -0.077 RESID 50 (A): C 179.390 179.390 179.506 -0.116 RESID 50 (A): CA 54.800 54.800 54.773 0.027 RESID 50 (A): CB 19.000 19.000 18.385 0.615 RESID 50 (A): H 7.920 7.920 7.709 0.211 RESID 51 (L): N 118.510 118.510 119.323 -0.813 RESID 51 (L): HA 3.560 3.560 3.612 -0.052 RESID 51 (L): C 177.800 177.800 178.764 -0.964 RESID 51 (L): CA 58.210 58.210 58.111 0.099 RESID 51 (L): CB 40.290 40.290 41.047 -0.757 RESID 51 (L): H 8.210 8.210 8.180 0.030 RESID 52 (D): N 116.940 116.940 118.532 -1.592 RESID 52 (D): HA 4.520 4.520 4.458 0.062 RESID 52 (D): C 178.800 178.800 178.874 -0.074 RESID 52 (D): CA 57.400 57.400 57.207 0.193 RESID 52 (D): CB 40.910 40.910 40.194 0.716 RESID 52 (D): H 7.710 7.710 7.817 -0.107 RESID 53 (Q): N 120.360 120.360 121.100 -0.740 RESID 53 (Q): HA 3.980 3.980 4.005 -0.025 RESID 53 (Q): C 178.310 178.310 178.437 -0.127 RESID 53 (Q): CA 59.370 59.370 58.855 0.515 RESID 53 (Q): CB 28.340 28.340 28.702 -0.362 RESID 53 (Q): H 8.200 8.200 7.979 0.221 RESID 54 (L): N 118.990 118.990 119.507 -0.517 RESID 54 (L): HA 3.980 3.980 4.041 -0.061 RESID 54 (L): C 179.660 179.660 179.043 0.617 RESID 54 (L): CA 57.750 57.750 57.712 0.038 RESID 54 (L): CB 43.440 43.440 41.710 1.730 RESID 54 (L): H 8.500 8.500 8.442 0.058 RESID 55 (A): N 122.270 122.270 120.933 1.337 RESID 55 (A): HA 4.370 4.370 4.332 0.038 RESID 55 (A): C 181.940 181.940 179.991 1.949 RESID 55 (A): CA 54.710 54.710 54.463 0.247 RESID 55 (A): CB 17.590 17.590 18.656 -1.066 RESID 55 (A): H 8.350 8.350 7.699 0.651 RESID 56 (Q): N 122.320 122.320 117.766 4.554 RESID 56 (Q): HA 4.070 4.070 4.080 -0.010 RESID 56 (Q): C 178.840 178.840 178.440 0.400 RESID 56 (Q): CA 59.180 59.180 58.154 1.026 RESID 56 (Q): CB 28.050 28.050 28.881 -0.831 RESID 56 (Q): H 8.610 8.610 7.925 0.685 RESID 57 (E): N 115.890 115.890 117.196 -1.306 RESID 57 (E): HA 4.220 4.220 4.197 0.023 RESID 57 (E): C 177.000 177.000 177.333 -0.333 RESID 57 (E): CA 56.680 56.680 56.949 -0.269 RESID 57 (E): CB 30.790 30.790 30.153 0.637 RESID 57 (E): H 8.060 8.060 8.185 -0.125 RESID 58 (G): N 107.440 107.440 106.082 1.358 RESID 58 (G): C 174.340 174.340 175.235 -0.895 RESID 58 (G): CA 45.580 45.580 45.390 0.190 RESID 58 (G): H 7.920 7.920 7.895 0.025 RESID 59 (K): N 118.190 118.190 118.899 -0.709 RESID 59 (K): HA 4.160 4.160 4.361 -0.201 RESID 59 (K): C 176.150 176.150 176.213 -0.063 RESID 59 (K): CA 57.790 57.790 56.950 0.840 RESID 59 (K): CB 34.180 34.180 33.370 0.810 RESID 59 (K): H 8.170 8.170 8.534 -0.364 RESID 60 (I): N 107.860 107.860 113.259 -5.399 RESID 60 (I): HA 4.570 4.570 4.433 0.137 RESID 60 (I): C 172.900 172.900 174.183 -1.283 RESID 60 (I): CA 58.540 58.540 59.191 -0.650 RESID 60 (I): CB 40.910 40.910 41.484 -0.574 RESID 60 (I): H 7.140 7.140 7.291 -0.151 RESID 61 (K): N 119.750 119.750 120.554 -0.804 RESID 61 (K): HA 4.410 4.410 4.509 -0.099 RESID 61 (K): C 173.930 173.930 174.705 -0.775 RESID 61 (K): CA 54.260 54.260 54.863 -0.603 RESID 61 (K): CB 34.670 34.670 34.750 -0.080 RESID 61 (K): H 8.670 8.670 8.323 0.347 RESID 62 (E): N 117.580 117.580 123.047 -5.467 RESID 62 (E): HA 5.140 5.140 4.907 0.233 RESID 62 (E): C 175.630 175.630 175.659 -0.029 RESID 62 (E): CA 53.580 53.580 54.762 -1.182 RESID 62 (E): CB 33.910 33.910 31.932 1.978 RESID 62 (E): H 8.130 8.130 8.487 -0.357 RESID 63 (K): N 122.890 122.890 125.933 -3.043 RESID 63 (K): HA 4.550 4.550 4.758 -0.208 RESID 63 (K): C 174.510 174.510 174.853 -0.343 RESID 63 (K): CA 55.010 55.010 54.675 0.335 RESID 63 (K): CB 36.280 36.280 36.885 -0.605 RESID 63 (K): H 8.880 8.880 8.976 -0.096 RESID 64 (T): N 117.560 117.560 117.134 0.426 RESID 64 (T): HA 4.760 4.760 4.948 -0.188 RESID 64 (T): C 173.870 173.870 173.521 0.349 RESID 64 (T): CA 62.120 62.120 61.767 0.353 RESID 64 (T): CB 69.740 69.740 70.086 -0.346 RESID 64 (T): H 8.410 8.410 8.428 -0.018 RESID 65 (Y): N 127.630 127.630 129.607 -1.977 RESID 65 (Y): HA 4.710 4.710 4.475 0.235 RESID 65 (Y): C 175.780 175.780 175.761 0.019 RESID 65 (Y): CA 56.530 56.530 56.460 0.070 RESID 65 (Y): CB 39.220 39.220 38.258 0.962 RESID 65 (Y): H 8.770 8.770 9.025 -0.255 RESID 67 (K): N 120.220 120.220 124.883 -4.663 RESID 67 (K): HA 4.200 4.200 4.396 -0.196 RESID 67 (K): C 175.890 175.890 175.704 0.186 RESID 67 (K): CA 56.300 56.300 55.929 0.371 RESID 67 (K): CB 32.180 32.180 33.162 -0.982 RESID 67 (K): H 8.110 8.110 8.501 -0.391 RESID 68 (Q): N 119.090 119.090 120.376 -1.286 RESID 68 (Q): HA 4.680 4.680 4.495 0.185 RESID 68 (Q): C 174.080 174.080 174.783 -0.703 RESID 68 (Q): CA 54.800 54.800 55.099 -0.299 RESID 68 (Q): CB 31.590 31.590 30.886 0.704 RESID 68 (Q): H 7.920 7.920 7.847 0.073 RESID 69 (K): N 123.400 123.400 123.103 0.297 RESID 69 (K): HA 4.740 4.740 4.638 0.102 RESID 69 (K): C 175.820 175.820 175.518 0.302 RESID 69 (K): CA 56.090 56.090 55.086 1.004 RESID 69 (K): CB 33.910 33.910 33.888 0.022 RESID 69 (K): H 8.370 8.370 8.746 -0.376 RESID 70 (I): N 120.640 120.640 123.016 -2.376 RESID 70 (I): HA 4.560 4.560 4.626 -0.066 RESID 70 (I): C 173.330 173.330 174.149 -0.819 RESID 70 (I): CA 59.050 59.050 60.508 -1.458 RESID 70 (I): CB 40.680 40.680 40.676 0.004 RESID 70 (I): H 8.780 8.780 8.809 -0.029 RESID 71 (Y): N 120.200 120.200 125.211 -5.011 RESID 71 (Y): HA 5.590 5.590 5.577 0.013 RESID 71 (Y): C 175.840 175.840 174.972 0.868 RESID 71 (Y): CA 56.810 56.810 55.976 0.834 RESID 71 (Y): CB 42.520 42.520 41.916 0.604 RESID 71 (Y): H 8.810 8.810 9.318 -0.508 RESID 72 (F): N 113.950 113.950 117.528 -3.578 RESID 72 (F): HA 5.000 5.000 5.183 -0.183 RESID 72 (F): C 172.950 172.950 173.237 -0.287 RESID 72 (F): CA 55.710 55.710 56.052 -0.342 RESID 72 (F): CB 40.050 40.050 42.138 -2.088 RESID 72 (F): H 8.470 8.470 8.536 -0.066 RESID 73 (A): N 123.890 123.890 123.615 0.275 RESID 73 (A): HA 4.540 4.540 4.249 0.291 RESID 73 (A): C 176.090 176.090 176.238 -0.148 RESID 73 (A): CA 51.470 51.470 51.781 -0.311 RESID 73 (A): CB 19.980 19.980 19.945 0.035 RESID 73 (A): H 8.850 8.850 8.805 0.045 N HA C CA CB H RESID 14 (G): -1.890 ----- -0.093 0.473 ----- -0.806 RESID 15 (I): -0.432 -0.139 0.807 -0.632 0.853 -0.105 RESID 16 (I): 0.293 -0.328 -1.304 -0.029 0.002 -0.242 RESID 17 (L): -0.225 -0.125 -0.542 0.078 0.074 0.412 RESID 18 (R): -2.290 0.124 -0.195 -0.083 -0.389 -0.447 RESID 19 (Y): -1.891 0.170 -0.392 0.147 0.193 -0.320 RESID 20 (L): -1.053 0.059 1.652 0.741 -0.132 -0.017 RESID 21 (Q): 1.056 -0.162 -0.312 0.165 -0.452 0.578 RESID 22 (E): 0.106 -0.103 0.774 -0.029 0.096 0.231 RESID 23 (Q): -0.137 -0.346 1.025 0.765 0.855 0.248 RESID 24 (N): -3.396 0.174 -0.298 -0.304 0.615 -0.012 RESID 25 (R): -2.141 0.094 -0.344 -0.321 0.149 -0.538 RESID 26 (P): ----- 0.460 ----- -0.938 0.394 ----- RESID 27 (Y): -2.121 0.416 0.232 0.596 2.973 0.114 RESID 28 (S): -0.282 0.226 -0.936 -1.186 0.184 0.871 RESID 29 (A): -1.667 -0.239 -0.385 -0.134 0.229 0.893 RESID 30 (Q): -0.922 -0.184 -0.357 0.016 -0.724 0.088 RESID 31 (D): -0.745 0.042 -0.984 -0.251 0.186 -0.011 RESID 32 (V): 0.073 -0.346 -0.973 1.439 -0.860 -0.211 RESID 33 (F): -4.292 0.011 0.141 -0.600 -0.197 0.432 RESID 34 (G): 0.521 ----- 0.431 -0.319 ----- -0.000 RESID 35 (N): -0.467 0.013 -0.050 -0.437 -0.843 0.433 RESID 36 (L): -0.967 -0.053 -0.069 0.311 1.038 -0.186 RESID 37 (Q): -0.655 -0.322 0.725 0.857 -0.422 -0.678 RESID 38 (K): 2.576 -0.305 -0.633 1.289 -0.807 0.619 RESID 39 (E): -1.045 -0.192 -0.972 0.005 0.342 -0.032 RESID 40 (H): -1.759 0.008 2.102 1.421 2.128 0.033 RESID 41 (G): -0.426 ----- -0.080 1.628 ----- 0.396 RESID 42 (L): -4.032 -0.191 0.627 -0.134 0.221 -0.901 RESID 43 (G): -0.172 ----- -0.863 -0.066 ----- 0.236 RESID 44 (K): 2.462 -0.019 -0.580 1.422 -0.938 -0.328 RESID 45 (A): -2.341 -0.117 0.878 0.287 -0.467 0.022 RESID 46 (A): -1.327 -0.073 0.623 -0.199 -0.132 -0.718 RESID 47 (V): 1.332 -0.148 -1.082 0.121 -0.498 -0.067 RESID 48 (V): -0.483 -0.086 0.493 -0.252 0.638 0.104 RESID 49 (K): -1.406 0.094 0.027 -0.628 0.372 -0.318 RESID 50 (A): -2.522 -0.077 -0.116 0.027 0.615 0.211 RESID 51 (L): -0.813 -0.052 -0.964 0.099 -0.757 0.030 RESID 52 (D): -1.592 0.062 -0.074 0.193 0.716 -0.107 RESID 53 (Q): -0.740 -0.025 -0.127 0.515 -0.362 0.221 RESID 54 (L): -0.517 -0.061 0.617 0.038 1.730 0.058 RESID 55 (A): 1.337 0.038 1.949 0.247 -1.066 0.651 RESID 56 (Q): 4.554 -0.010 0.400 1.026 -0.831 0.685 RESID 57 (E): -1.306 0.023 -0.333 -0.269 0.637 -0.125 RESID 58 (G): 1.358 ----- -0.895 0.190 ----- 0.025 RESID 59 (K): -0.709 -0.201 -0.063 0.840 0.810 -0.364 RESID 60 (I): -5.399 0.137 -1.283 -0.650 -0.574 -0.151 RESID 61 (K): -0.804 -0.099 -0.775 -0.603 -0.080 0.347 RESID 62 (E): -5.467 0.233 -0.029 -1.182 1.978 -0.357 RESID 63 (K): -3.043 -0.208 -0.343 0.335 -0.605 -0.096 RESID 64 (T): 0.426 -0.188 0.349 0.353 -0.346 -0.018 RESID 65 (Y): -1.977 0.235 0.019 0.070 0.962 -0.255 RESID 67 (K): -4.663 -0.196 0.186 0.371 -0.982 -0.391 RESID 68 (Q): -1.286 0.185 -0.703 -0.299 0.704 0.073 RESID 69 (K): 0.297 0.102 0.302 1.004 0.022 -0.376 RESID 70 (I): -2.376 -0.066 -0.819 -1.458 0.004 -0.029 RESID 71 (Y): -5.011 0.013 0.868 0.834 0.604 -0.508 RESID 72 (F): -3.578 -0.183 -0.287 -0.342 -2.088 -0.066 RESID 73 (A): 0.275 0.291 -0.148 -0.311 0.035 0.045 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 58 Average Difference: 1.098 +/- 1.928 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 65 Average Difference: 0.008 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.757 ppm Count: 59 Average Difference: 0.076 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 0.670 ppm Count: 60 Average Difference: -0.118 +/- 0.665 ppm DATA CS_STAT_INFO CB RMS: 0.869 ppm Count: 55 Average Difference: -0.096 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 58 Average Difference: 0.013 +/- 0.389 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 13 (P): HA 3.960 3.960 4.164 -0.204 RESID 13 (P): C 177.740 177.740 179.054 -1.314 RESID 13 (P): CA 66.980 66.980 66.132 0.849 RESID 13 (P): CB 30.420 30.420 30.975 -0.555 RESID 14 (G): N 103.910 103.910 105.859 -1.949 RESID 14 (G): C 176.450 176.450 176.527 -0.077 RESID 14 (G): CA 47.200 47.200 46.756 0.444 RESID 14 (G): H 7.620 7.620 8.423 -0.803 RESID 15 (I): N 122.900 122.900 123.354 -0.454 RESID 15 (I): HA 3.470 3.470 3.540 -0.070 RESID 15 (I): C 178.810 178.810 177.980 0.830 RESID 15 (I): CA 64.740 64.740 65.328 -0.588 RESID 15 (I): CB 38.780 38.780 37.813 0.967 RESID 15 (I): H 7.660 7.660 7.672 -0.012 RESID 16 (I): N 120.300 120.300 119.829 0.471 RESID 16 (I): HA 3.330 3.330 3.671 -0.341 RESID 16 (I): C 176.680 176.680 177.985 -1.305 RESID 16 (I): CA 65.450 65.450 65.386 0.064 RESID 16 (I): CB 37.870 37.870 37.856 0.014 RESID 16 (I): H 8.130 8.130 8.371 -0.241 RESID 17 (L): N 120.680 120.680 121.152 -0.472 RESID 17 (L): HA 3.860 3.860 3.953 -0.093 RESID 17 (L): C 177.830 177.830 178.307 -0.477 RESID 17 (L): CA 58.560 58.560 58.586 -0.026 RESID 17 (L): CB 41.640 41.640 41.506 0.134 RESID 17 (L): H 8.560 8.560 8.267 0.293 RESID 18 (R): N 116.160 116.160 118.326 -2.166 RESID 18 (R): HA 4.080 4.080 3.922 0.158 RESID 18 (R): C 178.250 178.250 178.469 -0.219 RESID 18 (R): CA 59.320 59.320 59.441 -0.121 RESID 18 (R): CB 29.590 29.590 29.940 -0.350 RESID 18 (R): H 7.580 7.580 7.896 -0.316 RESID 19 (Y): N 119.280 119.280 120.943 -1.663 RESID 19 (Y): HA 4.350 4.350 4.201 0.149 RESID 19 (Y): C 177.480 177.480 177.923 -0.443 RESID 19 (Y): CA 61.560 61.560 61.417 0.143 RESID 19 (Y): CB 38.400 38.400 38.263 0.137 RESID 19 (Y): H 7.820 7.820 8.162 -0.342 RESID 20 (L): N 117.650 117.650 118.648 -0.998 RESID 20 (L): HA 3.920 3.920 3.858 0.062 RESID 20 (L): C 181.270 181.270 179.602 1.668 RESID 20 (L): CA 58.350 58.350 57.645 0.704 RESID 20 (L): CB 41.630 41.630 41.687 -0.057 RESID 20 (L): H 8.610 8.610 8.704 -0.094 RESID 21 (Q): N 119.530 119.530 118.648 0.882 RESID 21 (Q): HA 3.920 3.920 4.086 -0.166 RESID 21 (Q): C 177.950 177.950 178.269 -0.319 RESID 21 (Q): CA 58.840 58.840 58.729 0.111 RESID 21 (Q): CB 28.400 28.400 28.847 -0.447 RESID 21 (Q): H 8.630 8.630 8.109 0.521 RESID 22 (E): N 118.500 118.500 118.849 -0.349 RESID 22 (E): HA 4.010 4.010 4.098 -0.088 RESID 22 (E): C 178.790 178.790 178.256 0.534 RESID 22 (E): CA 58.630 58.630 58.614 0.016 RESID 22 (E): CB 29.870 29.870 29.883 -0.013 RESID 22 (E): H 8.260 8.260 8.090 0.170 RESID 23 (Q): N 115.130 115.130 116.822 -1.692 RESID 23 (Q): HA 3.970 3.970 4.269 -0.299 RESID 23 (Q): C 177.150 177.150 176.673 0.477 RESID 23 (Q): CA 56.500 56.500 56.078 0.422 RESID 23 (Q): CB 30.350 30.350 29.212 1.138 RESID 23 (Q): H 8.110 8.110 7.833 0.277 RESID 24 (N): N 113.770 113.770 115.943 -2.173 RESID 24 (N): HA 4.550 4.550 4.385 0.165 RESID 24 (N): C 173.280 173.280 173.887 -0.607 RESID 24 (N): CA 53.860 53.860 54.154 -0.294 RESID 24 (N): CB 37.840 37.840 37.581 0.259 RESID 24 (N): H 8.000 8.000 8.231 -0.231 RESID 25 (R): N 113.220 113.220 116.915 -3.695 RESID 25 (R): HA 4.730 4.730 4.709 0.021 RESID 25 (R): C 172.740 172.740 173.511 -0.771 RESID 25 (R): CA 53.390 53.390 52.556 0.834 RESID 25 (R): CB 31.500 31.500 32.037 -0.537 RESID 25 (R): H 7.100 7.100 7.741 -0.641 RESID 26 (P): HA 5.300 5.300 4.803 0.497 RESID 26 (P): CA 61.330 61.330 62.398 -1.068 RESID 26 (P): CB 32.690 32.690 32.086 0.604 RESID 27 (Y): N 118.560 118.560 122.618 -4.058 RESID 27 (Y): HA 5.160 5.160 4.794 0.366 RESID 27 (Y): C 175.960 175.960 175.888 0.072 RESID 27 (Y): CA 57.620 57.620 56.815 0.805 RESID 27 (Y): CB 45.830 45.830 42.506 3.324 RESID 27 (Y): H 9.040 9.040 9.064 -0.024 RESID 28 (S): N 117.540 117.540 119.057 -1.517 RESID 28 (S): HA 5.290 5.290 4.973 0.317 RESID 28 (S): C 175.120 175.120 176.092 -0.972 RESID 28 (S): CA 56.790 56.790 57.660 -0.870 RESID 28 (S): CB 65.290 65.290 65.096 0.194 RESID 28 (S): H 9.590 9.590 9.279 0.311 RESID 29 (A): N 122.480 122.480 123.301 -0.821 RESID 29 (A): HA 3.890 3.890 4.079 -0.189 RESID 29 (A): C 179.570 179.570 180.026 -0.456 RESID 29 (A): CA 55.690 55.690 55.708 -0.018 RESID 29 (A): CB 18.940 18.940 18.691 0.249 RESID 29 (A): H 9.830 9.830 8.753 1.077 RESID 30 (Q): N 116.680 116.680 117.379 -0.699 RESID 30 (Q): HA 4.000 4.000 4.217 -0.217 RESID 30 (Q): C 178.110 178.110 178.416 -0.306 RESID 30 (Q): CA 59.020 59.020 58.844 0.176 RESID 30 (Q): CB 27.910 27.910 28.683 -0.773 RESID 30 (Q): H 8.580 8.580 8.415 0.165 RESID 31 (D): N 120.540 120.540 121.809 -1.269 RESID 31 (D): HA 4.570 4.570 4.503 0.067 RESID 31 (D): C 178.000 178.000 178.947 -0.947 RESID 31 (D): CA 57.070 57.070 57.556 -0.486 RESID 31 (D): CB 41.010 41.010 40.764 0.246 RESID 31 (D): H 7.950 7.950 8.255 -0.305 RESID 32 (V): N 120.050 120.050 119.595 0.455 RESID 32 (V): HA 3.110 3.110 3.477 -0.367 RESID 32 (V): C 176.700 176.700 177.722 -1.022 RESID 32 (V): CA 67.680 67.680 66.105 1.575 RESID 32 (V): CB 31.010 31.010 31.842 -0.832 RESID 32 (V): H 8.220 8.220 8.285 -0.065 RESID 33 (F): N 116.980 116.980 121.496 -4.516 RESID 33 (F): HA 4.130 4.130 4.139 -0.009 RESID 33 (F): C 177.340 177.340 177.163 0.177 RESID 33 (F): CA 60.180 60.180 60.800 -0.620 RESID 33 (F): CB 38.420 38.420 38.548 -0.128 RESID 33 (F): H 8.290 8.290 7.711 0.579 RESID 34 (G): N 105.970 105.970 105.665 0.305 RESID 34 (G): C 176.440 176.440 176.103 0.337 RESID 34 (G): CA 46.760 46.760 47.087 -0.327 RESID 34 (G): H 8.560 8.560 8.480 0.080 RESID 35 (N): N 119.330 119.330 119.791 -0.461 RESID 35 (N): HA 4.500 4.500 4.485 0.015 RESID 35 (N): C 177.080 177.080 177.178 -0.098 RESID 35 (N): CA 54.580 54.580 55.129 -0.549 RESID 35 (N): CB 37.710 37.710 38.452 -0.742 RESID 35 (N): H 8.270 8.270 7.877 0.393 RESID 36 (L): N 117.960 117.960 119.434 -1.474 RESID 36 (L): HA 4.480 4.480 4.335 0.145 RESID 36 (L): C 177.990 177.990 178.416 -0.426 RESID 36 (L): CA 55.090 55.090 55.465 -0.375 RESID 36 (L): CB 42.270 42.270 41.270 1.000 RESID 36 (L): H 7.450 7.450 7.825 -0.375 RESID 37 (Q): N 121.190 121.190 120.985 0.205 RESID 37 (Q): HA 3.850 3.850 4.133 -0.283 RESID 37 (Q): C 178.240 178.240 177.421 0.819 RESID 37 (Q): CA 60.280 60.280 59.374 0.906 RESID 37 (Q): CB 27.980 27.980 28.338 -0.358 RESID 37 (Q): H 7.310 7.310 8.109 -0.799 RESID 38 (K): N 119.590 119.590 116.178 3.412 RESID 38 (K): HA 3.860 3.860 4.242 -0.382 RESID 38 (K): C 178.090 178.090 177.655 0.435 RESID 38 (K): CA 59.400 59.400 57.205 2.195 RESID 38 (K): CB 31.700 31.700 32.548 -0.848 RESID 38 (K): H 8.500 8.500 7.751 0.749 RESID 39 (E): N 116.720 116.720 119.390 -2.670 RESID 39 (E): HA 3.920 3.920 4.140 -0.220 RESID 39 (E): C 176.580 176.580 177.683 -1.103 RESID 39 (E): CA 58.250 58.250 58.501 -0.251 RESID 39 (E): CB 30.480 30.480 29.921 0.559 RESID 39 (E): H 8.290 8.290 8.027 0.263 RESID 40 (H): N 112.640 112.640 114.486 -1.846 RESID 40 (H): HA 4.710 4.710 4.767 -0.057 RESID 40 (H): C 176.970 176.970 175.397 1.573 RESID 40 (H): CA 56.630 56.630 56.103 0.527 RESID 40 (H): CB 32.970 32.970 31.482 1.488 RESID 40 (H): H 7.640 7.640 7.533 0.107 RESID 41 (G): N 108.210 108.210 108.308 -0.098 RESID 41 (G): C 174.560 174.560 174.121 0.439 RESID 41 (G): CA 47.180 47.180 45.349 1.831 RESID 41 (G): H 8.100 8.100 8.099 0.001 RESID 42 (L): N 117.300 117.300 121.355 -4.055 RESID 42 (L): HA 4.310 4.310 4.487 -0.177 RESID 42 (L): C 177.790 177.790 177.362 0.428 RESID 42 (L): CA 54.410 54.410 54.697 -0.287 RESID 42 (L): CB 42.820 42.820 42.622 0.198 RESID 42 (L): H 6.850 6.850 7.768 -0.918 RESID 43 (G): N 109.450 109.450 109.138 0.312 RESID 43 (G): C 173.630 173.630 174.550 -0.920 RESID 43 (G): CA 44.340 44.340 44.462 -0.121 RESID 43 (G): H 8.690 8.690 8.373 0.317 RESID 44 (K): N 123.130 123.130 120.717 2.413 RESID 44 (K): HA 3.180 3.180 3.122 0.058 RESID 44 (K): C 177.960 177.960 178.502 -0.542 RESID 44 (K): CA 60.450 60.450 58.941 1.509 RESID 44 (K): CB 30.950 30.950 31.810 -0.860 RESID 44 (K): H 8.320 8.320 8.602 -0.282 RESID 45 (A): N 119.150 119.150 121.476 -2.326 RESID 45 (A): HA 3.970 3.970 4.081 -0.111 RESID 45 (A): C 180.320 180.320 179.442 0.878 RESID 45 (A): CA 54.980 54.980 54.687 0.293 RESID 45 (A): CB 17.380 17.380 17.837 -0.457 RESID 45 (A): H 8.360 8.360 8.320 0.040 RESID 46 (A): N 120.560 120.560 121.885 -1.325 RESID 46 (A): HA 4.030 4.030 4.099 -0.069 RESID 46 (A): C 180.760 180.760 180.121 0.639 RESID 46 (A): CA 54.530 54.530 54.715 -0.185 RESID 46 (A): CB 18.070 18.070 18.203 -0.133 RESID 46 (A): H 7.530 7.530 8.236 -0.706 RESID 47 (V): N 120.280 120.280 118.981 1.299 RESID 47 (V): HA 3.380 3.380 3.518 -0.138 RESID 47 (V): C 176.860 176.860 177.949 -1.089 RESID 47 (V): CA 66.720 66.720 66.594 0.126 RESID 47 (V): CB 31.420 31.420 31.910 -0.490 RESID 47 (V): H 7.910 7.910 7.955 -0.045 RESID 48 (V): N 119.370 119.370 120.085 -0.715 RESID 48 (V): HA 3.350 3.350 3.437 -0.087 RESID 48 (V): C 178.200 178.200 177.890 0.310 RESID 48 (V): CA 66.860 66.860 67.060 -0.200 RESID 48 (V): CB 31.980 31.980 31.384 0.595 RESID 48 (V): H 8.240 8.240 8.103 0.137 RESID 49 (K): N 117.640 117.640 119.004 -1.364 RESID 49 (K): HA 4.080 4.080 4.013 0.067 RESID 49 (K): C 178.920 178.920 178.901 0.019 RESID 49 (K): CA 58.990 58.990 59.463 -0.473 RESID 49 (K): CB 32.520 32.520 32.217 0.303 RESID 49 (K): H 7.830 7.830 8.108 -0.278 RESID 50 (A): N 120.810 120.810 122.833 -2.023 RESID 50 (A): HA 4.060 4.060 4.119 -0.059 RESID 50 (A): C 179.390 179.390 179.623 -0.233 RESID 50 (A): CA 54.800 54.800 54.862 -0.062 RESID 50 (A): CB 19.000 19.000 18.073 0.927 RESID 50 (A): H 7.920 7.920 7.765 0.155 RESID 51 (L): N 118.510 118.510 118.784 -0.274 RESID 51 (L): HA 3.560 3.560 3.643 -0.083 RESID 51 (L): C 177.800 177.800 178.631 -0.831 RESID 51 (L): CA 58.210 58.210 57.926 0.284 RESID 51 (L): CB 40.290 40.290 41.080 -0.790 RESID 51 (L): H 8.210 8.210 8.204 0.006 RESID 52 (D): N 116.940 116.940 118.373 -1.433 RESID 52 (D): HA 4.520 4.520 4.611 -0.091 RESID 52 (D): C 178.800 178.800 178.919 -0.119 RESID 52 (D): CA 57.400 57.400 56.893 0.507 RESID 52 (D): CB 40.910 40.910 40.435 0.475 RESID 52 (D): H 7.710 7.710 7.785 -0.075 RESID 53 (Q): N 120.360 120.360 121.106 -0.746 RESID 53 (Q): HA 3.980 3.980 4.124 -0.144 RESID 53 (Q): C 178.310 178.310 178.345 -0.035 RESID 53 (Q): CA 59.370 59.370 58.461 0.909 RESID 53 (Q): CB 28.340 28.340 28.328 0.012 RESID 53 (Q): H 8.200 8.200 8.003 0.197 RESID 54 (L): N 118.990 118.990 119.472 -0.482 RESID 54 (L): HA 3.980 3.980 4.079 -0.099 RESID 54 (L): C 179.660 179.660 178.919 0.741 RESID 54 (L): CA 57.750 57.750 57.719 0.031 RESID 54 (L): CB 43.440 43.440 41.693 1.747 RESID 54 (L): H 8.500 8.500 8.405 0.095 RESID 55 (A): N 122.270 122.270 120.825 1.445 RESID 55 (A): HA 4.370 4.370 4.374 -0.004 RESID 55 (A): C 181.940 181.940 179.764 2.176 RESID 55 (A): CA 54.710 54.710 54.463 0.247 RESID 55 (A): CB 17.590 17.590 18.547 -0.957 RESID 55 (A): H 8.350 8.350 7.788 0.562 RESID 56 (Q): N 122.320 122.320 118.295 4.025 RESID 56 (Q): HA 4.070 4.070 4.095 -0.025 RESID 56 (Q): C 178.840 178.840 178.331 0.509 RESID 56 (Q): CA 59.180 59.180 58.045 1.135 RESID 56 (Q): CB 28.050 28.050 28.652 -0.602 RESID 56 (Q): H 8.610 8.610 8.049 0.561 RESID 57 (E): N 115.890 115.890 116.478 -0.588 RESID 57 (E): HA 4.220 4.220 4.205 0.015 RESID 57 (E): C 177.000 177.000 177.249 -0.249 RESID 57 (E): CA 56.680 56.680 56.745 -0.065 RESID 57 (E): CB 30.790 30.790 30.290 0.501 RESID 57 (E): H 8.060 8.060 7.890 0.170 RESID 58 (G): N 107.440 107.440 105.957 1.483 RESID 58 (G): C 174.340 174.340 175.194 -0.854 RESID 58 (G): CA 45.580 45.580 45.296 0.284 RESID 58 (G): H 7.920 7.920 7.985 -0.065 RESID 59 (K): N 118.190 118.190 119.263 -1.073 RESID 59 (K): HA 4.160 4.160 4.418 -0.258 RESID 59 (K): C 176.150 176.150 176.437 -0.287 RESID 59 (K): CA 57.790 57.790 57.023 0.767 RESID 59 (K): CB 34.180 34.180 33.422 0.758 RESID 59 (K): H 8.170 8.170 8.690 -0.520 RESID 60 (I): N 107.860 107.860 112.905 -5.045 RESID 60 (I): HA 4.570 4.570 4.416 0.154 RESID 60 (I): C 172.900 172.900 174.109 -1.209 RESID 60 (I): CA 58.540 58.540 59.355 -0.815 RESID 60 (I): CB 40.910 40.910 41.260 -0.350 RESID 60 (I): H 7.140 7.140 7.283 -0.143 RESID 61 (K): N 119.750 119.750 121.062 -1.312 RESID 61 (K): HA 4.410 4.410 4.570 -0.160 RESID 61 (K): C 173.930 173.930 175.083 -1.153 RESID 61 (K): CA 54.260 54.260 53.923 0.337 RESID 61 (K): CB 34.670 34.670 34.354 0.316 RESID 61 (K): H 8.670 8.670 8.487 0.183 RESID 62 (E): N 117.580 117.580 118.856 -1.276 RESID 62 (E): HA 5.140 5.140 5.058 0.082 RESID 62 (E): C 175.630 175.630 175.386 0.244 RESID 62 (E): CA 53.580 53.580 54.518 -0.938 RESID 62 (E): CB 33.910 33.910 32.721 1.189 RESID 62 (E): H 8.130 8.130 8.348 -0.218 RESID 63 (K): N 122.890 122.890 123.683 -0.793 RESID 63 (K): HA 4.550 4.550 4.652 -0.102 RESID 63 (K): C 174.510 174.510 175.274 -0.764 RESID 63 (K): CA 55.010 55.010 55.170 -0.160 RESID 63 (K): CB 36.280 36.280 36.395 -0.115 RESID 63 (K): H 8.880 8.880 8.837 0.043 RESID 64 (T): N 117.560 117.560 119.942 -2.382 RESID 64 (T): HA 4.760 4.760 4.707 0.053 RESID 64 (T): C 173.870 173.870 173.926 -0.056 RESID 64 (T): CA 62.120 62.120 62.389 -0.269 RESID 64 (T): CB 69.740 69.740 69.345 0.395 RESID 64 (T): H 8.410 8.410 8.474 -0.064 RESID 65 (Y): N 127.630 127.630 128.368 -0.738 RESID 65 (Y): HA 4.710 4.710 4.510 0.200 RESID 65 (Y): C 175.780 175.780 176.124 -0.344 RESID 65 (Y): CA 56.530 56.530 57.019 -0.489 RESID 65 (Y): CB 39.220 39.220 37.716 1.504 RESID 65 (Y): H 8.770 8.770 8.778 -0.008 RESID 67 (K): N 120.220 120.220 124.070 -3.850 RESID 67 (K): HA 4.200 4.200 4.416 -0.216 RESID 67 (K): C 175.890 175.890 176.393 -0.503 RESID 67 (K): CA 56.300 56.300 56.297 0.003 RESID 67 (K): CB 32.180 32.180 33.055 -0.875 RESID 67 (K): H 8.110 8.110 8.531 -0.421 RESID 68 (Q): N 119.090 119.090 119.151 -0.061 RESID 68 (Q): HA 4.680 4.680 4.747 -0.067 RESID 68 (Q): C 174.080 174.080 174.485 -0.405 RESID 68 (Q): CA 54.800 54.800 54.398 0.402 RESID 68 (Q): CB 31.590 31.590 31.473 0.117 RESID 68 (Q): H 7.920 7.920 7.560 0.360 RESID 69 (K): N 123.400 123.400 120.063 3.337 RESID 69 (K): HA 4.740 4.740 5.079 -0.339 RESID 69 (K): C 175.820 175.820 175.378 0.442 RESID 69 (K): CA 56.090 56.090 55.455 0.635 RESID 69 (K): CB 33.910 33.910 35.817 -1.907 RESID 69 (K): H 8.370 8.370 8.488 -0.118 RESID 70 (I): N 120.640 120.640 121.115 -0.475 RESID 70 (I): HA 4.560 4.560 4.713 -0.153 RESID 70 (I): C 173.330 173.330 174.208 -0.878 RESID 70 (I): CA 59.050 59.050 60.476 -1.426 RESID 70 (I): CB 40.680 40.680 41.313 -0.633 RESID 70 (I): H 8.780 8.780 8.965 -0.185 RESID 71 (Y): N 120.200 120.200 124.866 -4.666 RESID 71 (Y): HA 5.590 5.590 5.572 0.018 RESID 71 (Y): C 175.840 175.840 175.214 0.626 RESID 71 (Y): CA 56.810 56.810 55.989 0.821 RESID 71 (Y): CB 42.520 42.520 41.563 0.957 RESID 71 (Y): H 8.810 8.810 9.323 -0.513 RESID 72 (F): N 113.950 113.950 116.774 -2.824 RESID 72 (F): HA 5.000 5.000 5.191 -0.191 RESID 72 (F): C 172.950 172.950 173.531 -0.581 RESID 72 (F): CA 55.710 55.710 55.940 -0.230 RESID 72 (F): CB 40.050 40.050 42.081 -2.031 RESID 72 (F): H 8.470 8.470 8.770 -0.300 RESID 73 (A): N 123.890 123.890 123.566 0.324 RESID 73 (A): HA 4.540 4.540 4.272 0.268 RESID 73 (A): C 176.090 176.090 176.463 -0.373 RESID 73 (A): CA 51.470 51.470 51.963 -0.493 RESID 73 (A): CB 19.980 19.980 19.658 0.322 RESID 73 (A): H 8.850 8.850 8.879 -0.029 N HA C CA CB H RESID 14 (G): -1.949 ----- -0.077 0.444 ----- -0.803 RESID 15 (I): -0.454 -0.070 0.830 -0.588 0.967 -0.012 RESID 16 (I): 0.471 -0.341 -1.305 0.064 0.014 -0.241 RESID 17 (L): -0.472 -0.093 -0.477 -0.026 0.134 0.293 RESID 18 (R): -2.166 0.158 -0.219 -0.121 -0.350 -0.316 RESID 19 (Y): -1.663 0.149 -0.443 0.143 0.137 -0.342 RESID 20 (L): -0.998 0.062 1.668 0.704 -0.057 -0.094 RESID 21 (Q): 0.882 -0.166 -0.319 0.111 -0.447 0.521 RESID 22 (E): -0.349 -0.088 0.534 0.016 -0.013 0.170 RESID 23 (Q): -1.692 -0.299 0.477 0.422 1.138 0.277 RESID 24 (N): -2.173 0.165 -0.607 -0.294 0.259 -0.231 RESID 25 (R): -3.695 0.021 -0.771 0.834 -0.537 -0.641 RESID 26 (P): ----- 0.497 ----- -1.068 0.604 ----- RESID 27 (Y): -4.058 0.366 0.072 0.805 3.324 -0.024 RESID 28 (S): -1.517 0.317 -0.972 -0.870 0.194 0.311 RESID 29 (A): -0.821 -0.189 -0.456 -0.018 0.249 1.077 RESID 30 (Q): -0.699 -0.217 -0.306 0.176 -0.773 0.165 RESID 31 (D): -1.269 0.067 -0.947 -0.486 0.246 -0.305 RESID 32 (V): 0.455 -0.367 -1.022 1.575 -0.832 -0.065 RESID 33 (F): -4.516 -0.009 0.177 -0.620 -0.128 0.579 RESID 34 (G): 0.305 ----- 0.337 -0.327 ----- 0.080 RESID 35 (N): -0.461 0.015 -0.098 -0.549 -0.742 0.393 RESID 36 (L): -1.474 0.145 -0.426 -0.375 1.000 -0.375 RESID 37 (Q): 0.205 -0.283 0.819 0.906 -0.358 -0.799 RESID 38 (K): 3.412 -0.382 0.435 2.195 -0.848 0.749 RESID 39 (E): -2.670 -0.220 -1.103 -0.251 0.559 0.263 RESID 40 (H): -1.846 -0.057 1.573 0.527 1.488 0.107 RESID 41 (G): -0.098 ----- 0.439 1.831 ----- 0.001 RESID 42 (L): -4.055 -0.177 0.428 -0.287 0.198 -0.918 RESID 43 (G): 0.312 ----- -0.920 -0.121 ----- 0.317 RESID 44 (K): 2.413 0.058 -0.542 1.509 -0.860 -0.282 RESID 45 (A): -2.326 -0.111 0.878 0.293 -0.457 0.040 RESID 46 (A): -1.325 -0.069 0.639 -0.185 -0.133 -0.706 RESID 47 (V): 1.299 -0.138 -1.089 0.126 -0.490 -0.045 RESID 48 (V): -0.715 -0.087 0.310 -0.200 0.595 0.137 RESID 49 (K): -1.364 0.067 0.019 -0.473 0.303 -0.278 RESID 50 (A): -2.023 -0.059 -0.233 -0.062 0.927 0.155 RESID 51 (L): -0.274 -0.083 -0.831 0.284 -0.790 0.006 RESID 52 (D): -1.433 -0.091 -0.119 0.507 0.475 -0.075 RESID 53 (Q): -0.746 -0.144 -0.035 0.909 0.012 0.197 RESID 54 (L): -0.482 -0.099 0.741 0.031 1.747 0.095 RESID 55 (A): 1.445 -0.004 2.176 0.247 -0.957 0.562 RESID 56 (Q): 4.025 -0.025 0.509 1.135 -0.602 0.561 RESID 57 (E): -0.588 0.015 -0.249 -0.065 0.501 0.170 RESID 58 (G): 1.483 ----- -0.854 0.284 ----- -0.065 RESID 59 (K): -1.073 -0.258 -0.287 0.767 0.758 -0.520 RESID 60 (I): -5.045 0.154 -1.209 -0.815 -0.350 -0.143 RESID 61 (K): -1.312 -0.160 -1.153 0.337 0.316 0.183 RESID 62 (E): -1.276 0.082 0.244 -0.938 1.189 -0.218 RESID 63 (K): -0.793 -0.102 -0.764 -0.160 -0.115 0.043 RESID 64 (T): -2.382 0.053 -0.056 -0.269 0.395 -0.064 RESID 65 (Y): -0.738 0.200 -0.344 -0.489 1.504 -0.008 RESID 67 (K): -3.850 -0.216 -0.503 0.003 -0.875 -0.421 RESID 68 (Q): -0.061 -0.067 -0.405 0.402 0.117 0.360 RESID 69 (K): 3.337 -0.339 0.442 0.635 -1.907 -0.118 RESID 70 (I): -0.475 -0.153 -0.878 -1.426 -0.633 -0.185 RESID 71 (Y): -4.666 0.018 0.626 0.821 0.957 -0.513 RESID 72 (F): -2.824 -0.191 -0.581 -0.230 -2.031 -0.300 RESID 73 (A): 0.324 0.268 -0.373 -0.493 0.322 -0.029 DATA CS_STAT_INFO N RMS: 2.102 ppm Count: 58 Average Difference: 0.940 +/- 1.896 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 65 Average Difference: 0.020 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.759 ppm Count: 59 Average Difference: 0.134 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 0.705 ppm Count: 60 Average Difference: -0.135 +/- 0.698 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 55 Average Difference: -0.087 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 58 Average Difference: 0.023 +/- 0.388 ppm