For BMRB entry 19915: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.981 1.019 RESID 2 (K): HA 4.582 4.582 4.566 0.016 RESID 2 (K): CA 54.395 54.395 53.992 0.403 RESID 2 (K): CB 34.710 34.710 35.294 -0.584 RESID 2 (K): H 8.628 8.628 8.475 0.153 RESID 3 (K): N 107.200 107.200 119.672 -12.472 RESID 3 (K): HA 5.443 5.443 4.530 0.913 RESID 3 (K): CA 60.714 60.714 55.057 5.657 RESID 3 (K): CB 32.400 32.400 36.158 -3.758 RESID 3 (K): H 7.657 7.657 8.352 -0.695 RESID 4 (G): N 108.916 108.916 110.112 -1.196 RESID 4 (G): CA 47.085 47.085 45.712 1.373 RESID 4 (G): H 8.951 8.951 8.733 0.218 RESID 5 (T): N 119.459 119.459 114.072 5.387 RESID 5 (T): HA 5.063 5.063 4.928 0.135 RESID 5 (T): CA 59.310 59.310 60.962 -1.652 RESID 5 (T): CB 72.727 72.727 69.826 2.901 RESID 5 (T): H 8.199 8.199 8.100 0.099 RESID 6 (V): N 126.647 126.647 123.162 3.485 RESID 6 (V): HA 3.530 3.530 3.977 -0.447 RESID 6 (V): CA 65.690 65.690 61.191 4.500 RESID 6 (V): CB 32.288 32.288 33.764 -1.476 RESID 6 (V): H 8.818 8.818 8.456 0.362 RESID 7 (K): N 104.469 104.469 129.636 -25.167 RESID 7 (K): HA 4.151 4.151 4.495 -0.344 RESID 7 (K): CA 59.757 59.757 56.518 3.239 RESID 7 (K): CB 34.977 34.977 34.806 0.171 RESID 7 (K): H 9.139 9.139 8.157 0.982 RESID 8 (W): N 110.745 110.745 115.832 -5.087 RESID 8 (W): HA 4.580 4.580 4.717 -0.137 RESID 8 (W): CA 57.229 57.229 57.082 0.147 RESID 8 (W): CB 31.583 31.583 29.563 2.020 RESID 8 (W): H 7.427 7.427 7.300 0.127 RESID 9 (F): N 120.922 120.922 125.896 -4.974 RESID 9 (F): HA 4.149 4.149 4.703 -0.554 RESID 9 (F): CA 60.381 60.381 56.970 3.411 RESID 9 (F): CB 42.933 42.933 40.818 2.115 RESID 9 (F): H 9.247 9.247 8.473 0.774 RESID 10 (N): N 127.119 127.119 125.277 1.842 RESID 10 (N): HA 4.949 4.949 4.409 0.540 RESID 10 (N): CA 52.520 52.520 52.337 0.183 RESID 10 (N): CB 39.990 39.990 38.752 1.238 RESID 10 (N): H 8.171 8.171 7.849 0.322 RESID 11 (A): N 128.949 128.949 128.886 0.063 RESID 11 (A): HA 4.236 4.236 3.937 0.299 RESID 11 (A): CA 55.476 55.476 53.442 2.034 RESID 11 (A): CB 19.440 19.440 18.860 0.580 RESID 11 (A): H 9.105 9.105 8.416 0.689 RESID 12 (E): N 117.291 117.291 118.546 -1.255 RESID 12 (E): HA 4.474 4.474 3.963 0.511 RESID 12 (E): CA 57.724 57.724 58.666 -0.942 RESID 12 (E): CB 31.477 31.477 28.973 2.504 RESID 12 (E): H 8.023 8.023 8.412 -0.389 RESID 13 (K): N 116.096 116.096 116.262 -0.166 RESID 13 (K): HA 4.277 4.277 4.269 0.008 RESID 13 (K): CA 57.285 57.285 56.306 0.980 RESID 13 (K): CB 34.493 34.493 33.297 1.196 RESID 13 (K): H 7.437 7.437 7.791 -0.354 RESID 14 (G): N 107.751 107.751 107.939 -0.188 RESID 14 (G): CA 47.239 47.239 44.638 2.601 RESID 14 (G): H 8.185 8.185 7.546 0.639 RESID 15 (Y): N 112.589 112.589 116.712 -4.123 RESID 15 (Y): HA 4.936 4.936 5.703 -0.767 RESID 15 (Y): CA 56.020 56.020 55.131 0.889 RESID 15 (Y): CB 43.074 43.074 40.840 2.234 RESID 15 (Y): H 6.666 6.666 7.623 -0.957 RESID 16 (G): N 105.623 105.623 105.911 -0.288 RESID 16 (G): CA 45.959 45.959 45.519 0.440 RESID 16 (G): H 8.022 8.022 8.567 -0.545 RESID 17 (F): N 115.128 115.128 117.684 -2.556 RESID 17 (F): HA 5.039 5.039 5.087 -0.048 RESID 17 (F): CA 57.509 57.509 56.646 0.863 RESID 17 (F): CB 46.284 46.284 43.124 3.160 RESID 17 (F): H 7.810 7.810 7.878 -0.068 RESID 18 (I): N 121.714 121.714 122.477 -0.763 RESID 18 (I): HA 4.134 4.134 4.022 0.112 RESID 18 (I): CA 60.454 60.454 60.771 -0.317 RESID 18 (I): CB 42.821 42.821 39.006 3.815 RESID 18 (I): H 9.407 9.407 7.901 1.506 RESID 19 (Q): N 126.901 126.901 122.104 4.797 RESID 19 (Q): HA 4.155 4.155 4.739 -0.584 RESID 19 (Q): CA 60.293 60.293 53.251 7.042 RESID 19 (Q): CB 31.390 31.390 30.869 0.521 RESID 19 (Q): H 9.353 9.353 8.406 0.947 RESID 20 (Q): HA 4.717 4.717 4.594 0.123 RESID 21 (E): N 123.394 123.394 119.035 4.359 RESID 21 (E): HA 4.629 4.629 4.066 0.563 RESID 21 (E): CA 57.470 57.470 58.807 -1.337 RESID 21 (E): CB 31.380 31.380 29.579 1.801 RESID 21 (E): H 9.202 9.202 8.778 0.424 RESID 22 (E): N 117.042 117.042 118.153 -1.111 RESID 22 (E): HA 4.544 4.544 4.418 0.126 RESID 22 (E): CA 54.711 54.711 56.812 -2.101 RESID 22 (E): H 7.989 7.989 8.383 -0.394 RESID 23 (G): N 107.576 107.576 110.646 -3.070 RESID 23 (G): CA 46.685 46.685 45.515 1.170 RESID 23 (G): H 7.672 7.672 8.242 -0.570 RESID 24 (P): HA 4.134 4.134 4.626 -0.492 RESID 24 (P): CA 57.854 57.854 64.885 -7.031 RESID 24 (P): CB 34.042 34.042 32.173 1.869 RESID 25 (D): N 118.400 118.400 116.856 1.544 RESID 25 (D): HA 4.796 4.796 4.780 0.016 RESID 25 (D): CA 56.353 56.353 53.988 2.365 RESID 25 (D): CB 42.201 42.201 40.899 1.302 RESID 25 (D): H 7.974 7.974 8.296 -0.322 RESID 26 (V): N 121.011 121.011 120.974 0.037 RESID 26 (V): HA 4.302 4.302 4.319 -0.017 RESID 26 (V): CA 61.853 61.853 60.113 1.740 RESID 26 (V): CB 35.914 35.914 35.116 0.798 RESID 26 (V): H 9.319 9.319 8.236 1.083 RESID 27 (F): N 130.309 130.309 128.172 2.137 RESID 27 (F): HA 3.416 3.416 3.888 -0.472 RESID 27 (F): CA 59.329 59.329 56.109 3.220 RESID 27 (F): CB 41.293 41.293 40.813 0.480 RESID 27 (F): H 8.575 8.575 8.238 0.337 RESID 28 (V): N 124.445 124.445 124.034 0.411 RESID 28 (V): HA 4.365 4.365 4.594 -0.229 RESID 28 (V): CA 58.593 58.593 58.957 -0.364 RESID 28 (V): CB 34.902 34.902 35.495 -0.593 RESID 28 (V): H 7.785 7.785 7.973 -0.188 RESID 29 (H): N 127.048 127.048 123.429 3.619 RESID 29 (H): HA 4.585 4.585 5.173 -0.588 RESID 29 (H): CA 56.491 56.491 53.775 2.716 RESID 29 (H): CB 34.931 34.931 33.874 1.057 RESID 29 (H): H 8.538 8.538 8.207 0.331 RESID 30 (F): N 123.381 123.381 120.885 2.496 RESID 30 (F): HA 3.919 3.919 4.727 -0.808 RESID 30 (F): CA 60.871 60.871 60.277 0.594 RESID 30 (F): CB 38.312 38.312 39.033 -0.721 RESID 30 (F): H 8.331 8.331 8.896 -0.565 RESID 31 (T): N 117.402 117.402 108.350 9.052 RESID 31 (T): HA 3.656 3.656 3.934 -0.278 RESID 31 (T): CA 60.891 60.891 61.466 -0.575 RESID 31 (T): CB 63.467 63.467 68.022 -4.555 RESID 31 (T): H 7.606 7.606 7.871 -0.265 RESID 32 (A): N 124.423 124.423 122.666 1.757 RESID 32 (A): HA 4.391 4.391 4.660 -0.269 RESID 32 (A): CA 53.470 53.470 51.404 2.066 RESID 32 (A): CB 21.720 21.720 20.762 0.957 RESID 32 (A): H 8.045 8.045 7.894 0.151 RESID 33 (I): N 119.413 119.413 119.531 -0.118 RESID 33 (I): HA 3.882 3.882 4.035 -0.153 RESID 33 (I): CA 63.630 63.630 61.847 1.783 RESID 33 (I): CB 38.791 38.791 38.482 0.309 RESID 33 (I): H 7.471 7.471 7.316 0.155 RESID 34 (E): N 127.220 127.220 127.960 -0.740 RESID 34 (E): HA 4.306 4.306 4.624 -0.318 RESID 34 (E): CA 56.291 56.291 55.142 1.149 RESID 34 (E): CB 29.910 29.910 29.264 0.646 RESID 34 (E): H 8.973 8.973 8.474 0.499 RESID 35 (A): N 119.122 119.122 124.320 -5.198 RESID 35 (A): HA 4.622 4.622 4.549 0.073 RESID 35 (A): CA 54.150 54.150 51.037 3.113 RESID 35 (A): CB 19.827 19.827 21.040 -1.213 RESID 35 (A): H 7.557 7.557 7.860 -0.303 RESID 36 (D): N 121.814 121.814 121.862 -0.048 RESID 36 (D): HA 4.575 4.575 4.727 -0.152 RESID 36 (D): CA 55.982 55.982 54.342 1.640 RESID 36 (D): CB 41.691 41.691 39.553 2.138 RESID 36 (D): H 8.582 8.582 8.634 -0.052 RESID 37 (G): N 109.101 109.101 109.828 -0.727 RESID 37 (G): CA 46.108 46.108 44.737 1.371 RESID 37 (G): H 8.297 8.297 7.711 0.586 RESID 38 (F): N 121.524 121.524 124.348 -2.824 RESID 38 (F): HA 4.050 4.050 4.636 -0.586 RESID 38 (F): CA 59.050 59.050 56.685 2.365 RESID 38 (F): CB 39.273 39.273 39.465 -0.192 RESID 38 (F): H 7.972 7.972 8.284 -0.312 RESID 40 (T): HA 3.776 3.776 3.852 -0.076 RESID 40 (T): CA 57.432 57.432 61.303 -3.872 RESID 40 (T): CB 64.914 64.914 70.302 -5.388 RESID 40 (T): H 7.370 7.370 7.726 -0.356 RESID 41 (L): N 119.141 119.141 120.933 -1.792 RESID 41 (L): HA 4.433 4.433 4.542 -0.109 RESID 41 (L): CA 53.621 53.621 53.205 0.416 RESID 41 (L): CB 46.674 46.674 43.762 2.912 RESID 41 (L): H 5.887 5.887 7.186 -1.299 RESID 42 (N): N 119.111 119.111 118.670 0.441 RESID 42 (N): HA 4.948 4.948 4.903 0.045 RESID 42 (N): CA 53.539 53.539 52.339 1.200 RESID 42 (N): CB 43.818 43.818 41.126 2.692 RESID 42 (N): H 8.211 8.211 8.340 -0.129 RESID 43 (E): N 121.200 121.200 124.984 -3.784 RESID 43 (E): HA 3.559 3.559 3.945 -0.386 RESID 43 (E): CA 59.148 59.148 58.240 0.908 RESID 43 (E): CB 30.122 30.122 29.523 0.599 RESID 43 (E): H 8.662 8.662 9.016 -0.354 RESID 44 (G): N 114.013 114.013 114.986 -0.973 RESID 44 (G): CA 46.041 46.041 44.869 1.172 RESID 44 (G): H 9.091 9.091 8.574 0.517 RESID 45 (E): N 121.040 121.040 121.086 -0.046 RESID 45 (E): HA 4.172 4.172 4.748 -0.576 RESID 45 (E): CA 57.353 57.353 54.102 3.251 RESID 45 (E): CB 31.022 31.022 32.215 -1.193 RESID 45 (E): H 7.760 7.760 7.955 -0.195 RESID 46 (H): N 126.336 126.336 120.068 6.268 RESID 46 (H): HA 5.013 5.013 4.693 0.320 RESID 46 (H): CA 57.532 57.532 56.127 1.405 RESID 46 (H): CB 33.691 33.691 30.574 3.117 RESID 46 (H): H 8.785 8.785 8.149 0.636 RESID 47 (V): N 115.822 115.822 114.321 1.501 RESID 47 (V): HA 5.355 5.355 4.920 0.435 RESID 47 (V): CA 59.702 59.702 60.569 -0.867 RESID 47 (V): CB 37.630 37.630 35.540 2.090 RESID 47 (V): H 8.605 8.605 8.897 -0.292 RESID 48 (E): N 114.820 114.820 125.224 -10.404 RESID 48 (E): HA 4.641 4.641 4.896 -0.255 RESID 48 (E): CA 56.694 56.694 54.712 1.982 RESID 48 (E): CB 26.902 26.902 32.135 -5.233 RESID 48 (E): H 9.124 9.124 8.374 0.750 RESID 49 (F): N 117.334 117.334 123.271 -5.937 RESID 49 (F): HA 5.227 5.227 5.605 -0.378 RESID 49 (F): CA 57.340 57.340 54.541 2.799 RESID 49 (F): CB 41.130 41.130 42.341 -1.211 RESID 49 (F): H 8.663 8.663 8.619 0.044 RESID 50 (E): N 110.733 110.733 122.638 -11.905 RESID 50 (E): HA 5.062 5.062 4.559 0.503 RESID 50 (E): CA 60.980 60.980 54.514 6.466 RESID 50 (E): CB 31.200 31.200 30.594 0.606 RESID 50 (E): H 8.979 8.979 8.529 0.450 RESID 51 (V): N 121.323 121.323 121.210 0.113 RESID 51 (V): HA 4.698 4.698 4.756 -0.058 RESID 51 (V): CA 62.093 62.093 61.664 0.429 RESID 51 (V): CB 39.642 39.642 31.803 7.839 RESID 51 (V): H 8.694 8.694 8.355 0.339 RESID 52 (E): N 127.810 127.810 128.881 -1.071 RESID 52 (E): HA 4.678 4.678 4.923 -0.245 RESID 52 (E): CA 54.882 54.882 52.601 2.281 RESID 52 (E): CB 32.361 32.361 32.165 0.196 RESID 52 (E): H 9.189 9.189 8.238 0.951 RESID 54 (G): H 9.310 9.310 8.564 0.746 RESID 55 (R): N 118.520 118.520 120.143 -1.623 RESID 55 (R): HA 4.520 4.520 4.569 -0.049 RESID 55 (R): CA 58.981 58.981 55.832 3.149 RESID 55 (R): CB 34.244 34.244 32.818 1.426 RESID 55 (R): H 8.772 8.772 8.176 0.596 RESID 56 (G): N 112.512 112.512 107.271 5.241 RESID 56 (G): CA 45.291 45.291 44.197 1.094 RESID 56 (G): H 7.742 7.742 7.689 0.053 RESID 57 (G): N 123.924 123.924 109.663 14.261 RESID 57 (G): CA 45.523 45.523 47.180 -1.657 RESID 57 (G): H 8.634 8.634 8.310 0.324 RESID 58 (K): N 115.021 115.021 118.355 -3.334 RESID 58 (K): HA 4.338 4.338 4.329 0.009 RESID 58 (K): CA 56.073 56.073 56.375 -0.302 RESID 58 (K): CB 32.932 32.932 32.887 0.045 RESID 58 (K): H 8.417 8.417 7.700 0.717 RESID 59 (G): N 108.720 108.720 106.644 2.076 RESID 59 (G): CA 45.092 45.092 44.899 0.193 RESID 59 (G): H 7.423 7.423 7.521 -0.098 RESID 60 (P): HA 4.871 4.871 4.889 -0.018 RESID 60 (P): CA 63.188 63.188 62.624 0.564 RESID 60 (P): CB 32.890 32.890 31.190 1.700 RESID 61 (Q): N 125.701 125.701 125.322 0.379 RESID 61 (Q): HA 5.180 5.180 5.076 0.104 RESID 61 (Q): CA 51.872 51.872 53.307 -1.435 RESID 61 (Q): CB 23.253 23.253 32.789 -9.536 RESID 61 (Q): H 8.794 8.794 8.102 0.692 RESID 62 (A): N 122.421 122.421 126.521 -4.100 RESID 62 (A): HA 5.049 5.049 4.505 0.544 RESID 62 (A): CA 51.941 51.941 51.895 0.046 RESID 62 (A): CB 20.920 20.920 17.167 3.753 RESID 62 (A): H 8.898 8.898 8.660 0.238 RESID 63 (K): N 109.000 109.000 119.296 -10.296 RESID 63 (K): HA 4.612 4.612 3.950 0.662 RESID 63 (K): CA 54.221 54.221 58.727 -4.506 RESID 63 (K): H 9.279 9.279 8.078 1.201 RESID 64 (K): N 116.512 116.512 118.044 -1.532 RESID 64 (K): HA 4.129 4.129 4.493 -0.364 RESID 64 (K): CA 55.271 55.271 55.373 -0.102 RESID 64 (K): CB 38.800 38.800 34.038 4.762 RESID 64 (K): H 9.248 9.248 7.387 1.861 RESID 65 (V): N 118.120 118.120 124.968 -6.848 RESID 65 (V): HA 4.648 4.648 5.214 -0.566 RESID 65 (V): CA 64.231 64.231 59.946 4.285 RESID 65 (V): CB 32.272 32.272 35.248 -2.976 RESID 65 (V): H 8.162 8.162 8.162 -0.000 RESID 66 (R): N 120.932 120.932 124.997 -4.065 RESID 66 (R): HA 4.763 4.763 4.813 -0.050 RESID 66 (R): CA 60.393 60.393 53.815 6.578 RESID 66 (R): CB 32.512 32.512 34.576 -2.064 RESID 66 (R): H 9.023 9.023 8.917 0.106 RESID 67 (R): N 119.710 119.710 124.601 -4.891 RESID 67 (R): HA 4.627 4.627 4.233 0.394 RESID 67 (R): CA 60.391 60.391 56.493 3.898 RESID 67 (R): CB 34.533 34.533 30.352 4.181 RESID 67 (R): H 8.798 8.798 8.545 0.253 N HA C CA CB H RESID 3 (K): -12.472 0.913 ----- 5.657 -3.758 -0.695 RESID 4 (G): -1.196 ----- ----- 1.373 ----- 0.218 RESID 5 (T): 5.387 0.135 ----- -1.652 2.901 0.099 RESID 6 (V): 3.485 -0.447 ----- 4.500 -1.476 0.362 RESID 7 (K): -25.167 -0.344 ----- 3.239 0.171 0.982 RESID 8 (W): -5.087 -0.137 ----- 0.147 2.020 0.127 RESID 9 (F): -4.974 -0.554 ----- 3.411 2.115 0.774 RESID 10 (N): 1.842 0.540 ----- 0.183 1.238 0.322 RESID 11 (A): 0.063 0.299 ----- 2.034 0.580 0.689 RESID 12 (E): -1.255 0.511 ----- -0.942 2.504 -0.389 RESID 13 (K): -0.166 0.008 ----- 0.980 1.196 -0.354 RESID 14 (G): -0.188 ----- ----- 2.601 ----- 0.639 RESID 15 (Y): -4.123 -0.767 ----- 0.889 2.234 -0.957 RESID 16 (G): -0.288 ----- ----- 0.440 ----- -0.545 RESID 17 (F): -2.556 -0.048 ----- 0.863 3.160 -0.068 RESID 18 (I): -0.763 0.112 ----- -0.317 3.815 1.506 RESID 19 (Q): 4.797 -0.584 ----- 7.042 0.521 0.947 RESID 20 (Q): ----- 0.123 ----- ----- ----- ----- RESID 21 (E): 4.359 0.563 ----- -1.337 1.801 0.424 RESID 22 (E): -1.111 0.126 ----- -2.101 ----- -0.394 RESID 23 (G): -3.070 ----- ----- 1.170 ----- -0.570 RESID 24 (P): ----- -0.492 ----- -7.031 1.869 ----- RESID 25 (D): 1.544 0.016 ----- 2.365 1.302 -0.322 RESID 26 (V): 0.037 -0.017 ----- 1.740 0.798 1.083 RESID 27 (F): 2.137 -0.472 ----- 3.220 0.480 0.337 RESID 28 (V): 0.411 -0.229 ----- -0.364 -0.593 -0.188 RESID 29 (H): 3.619 -0.588 ----- 2.716 1.057 0.331 RESID 30 (F): 2.496 -0.808 ----- 0.594 -0.721 -0.565 RESID 31 (T): 9.052 -0.278 ----- -0.575 -4.555 -0.265 RESID 32 (A): 1.757 -0.269 ----- 2.066 0.957 0.151 RESID 33 (I): -0.118 -0.153 ----- 1.783 0.309 0.155 RESID 34 (E): -0.740 -0.318 ----- 1.149 0.646 0.499 RESID 35 (A): -5.198 0.073 ----- 3.113 -1.213 -0.303 RESID 36 (D): -0.048 -0.152 ----- 1.640 2.138 -0.052 RESID 37 (G): -0.727 ----- ----- 1.371 ----- 0.586 RESID 38 (F): -2.824 -0.586 ----- 2.365 -0.192 -0.312 RESID 40 (T): ----- -0.076 ----- -3.872 -5.388 -0.356 RESID 41 (L): -1.792 -0.109 ----- 0.416 2.912 -1.299 RESID 42 (N): 0.441 0.045 ----- 1.200 2.692 -0.129 RESID 43 (E): -3.784 -0.386 ----- 0.908 0.599 -0.354 RESID 44 (G): -0.973 ----- ----- 1.172 ----- 0.517 RESID 45 (E): -0.046 -0.576 ----- 3.251 -1.193 -0.195 RESID 46 (H): 6.268 0.320 ----- 1.405 3.117 0.636 RESID 47 (V): 1.501 0.435 ----- -0.867 2.090 -0.292 RESID 48 (E): -10.404 -0.255 ----- 1.982 -5.233 0.750 RESID 49 (F): -5.937 -0.378 ----- 2.799 -1.211 0.044 RESID 50 (E): -11.905 0.503 ----- 6.466 0.606 0.450 RESID 51 (V): 0.113 -0.058 ----- 0.429 7.839 0.339 RESID 52 (E): -1.071 -0.245 ----- 2.281 0.196 0.951 RESID 54 (G): ----- ----- ----- ----- ----- 0.746 RESID 55 (R): -1.623 -0.049 ----- 3.149 1.426 0.596 RESID 56 (G): 5.241 ----- ----- 1.094 ----- 0.053 RESID 57 (G): 14.261 ----- ----- -1.657 ----- 0.324 RESID 58 (K): -3.334 0.009 ----- -0.302 0.045 0.717 RESID 59 (G): 2.076 ----- ----- 0.193 ----- -0.098 RESID 60 (P): ----- -0.018 ----- 0.564 1.700 ----- RESID 61 (Q): 0.379 0.104 ----- -1.435 -9.536 0.692 RESID 62 (A): -4.100 0.544 ----- 0.046 3.753 0.238 RESID 63 (K): -10.296 0.662 ----- -4.506 ----- 1.201 RESID 64 (K): -1.532 -0.364 ----- -0.102 4.762 1.861 RESID 65 (V): -6.848 -0.566 ----- 4.285 -2.976 -0.000 RESID 66 (R): -4.065 -0.050 ----- 6.578 -2.064 0.106 RESID 67 (R): -4.891 0.394 ----- 3.898 4.181 0.253 DATA CS_STAT_INFO N RMS: 5.706 ppm Count: 59 Average Difference: 1.227 +/- 5.620 ppm DATA CS_STAT_INFO HA RMS: 0.515 ppm Count: 74 Average Difference: -0.012 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.726 ppm Count: 62 Average Difference: -1.195 +/- 2.470 ppm DATA CS_STAT_INFO CB RMS: 2.894 ppm Count: 51 Average Difference: -0.569 +/- 2.866 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 61 Average Difference: -0.199 +/- 0.585 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 122.281 0.719 RESID 2 (K): HA 4.582 4.582 4.571 0.011 RESID 2 (K): CA 54.395 54.395 53.265 1.130 RESID 2 (K): CB 34.710 34.710 35.763 -1.053 RESID 2 (K): H 8.628 8.628 8.644 -0.016 RESID 3 (K): N 107.200 107.200 119.411 -12.211 RESID 3 (K): HA 5.443 5.443 4.718 0.725 RESID 3 (K): CA 60.714 60.714 55.059 5.655 RESID 3 (K): CB 32.400 32.400 36.051 -3.651 RESID 3 (K): H 7.657 7.657 8.561 -0.904 RESID 4 (G): N 108.916 108.916 110.097 -1.181 RESID 4 (G): CA 47.085 47.085 45.710 1.375 RESID 4 (G): H 8.951 8.951 8.749 0.202 RESID 5 (T): N 119.459 119.459 114.205 5.254 RESID 5 (T): HA 5.063 5.063 4.881 0.182 RESID 5 (T): CA 59.310 59.310 61.182 -1.872 RESID 5 (T): CB 72.727 72.727 69.654 3.073 RESID 5 (T): H 8.199 8.199 8.101 0.098 RESID 6 (V): N 126.647 126.647 123.034 3.613 RESID 6 (V): HA 3.530 3.530 3.971 -0.441 RESID 6 (V): CA 65.690 65.690 61.224 4.465 RESID 6 (V): CB 32.288 32.288 33.698 -1.410 RESID 6 (V): H 8.818 8.818 8.420 0.398 RESID 7 (K): N 104.469 104.469 129.674 -25.205 RESID 7 (K): HA 4.151 4.151 4.447 -0.296 RESID 7 (K): CA 59.757 59.757 57.032 2.725 RESID 7 (K): CB 34.977 34.977 34.672 0.305 RESID 7 (K): H 9.139 9.139 8.146 0.993 RESID 8 (W): N 110.745 110.745 116.769 -6.024 RESID 8 (W): HA 4.580 4.580 4.714 -0.134 RESID 8 (W): CA 57.229 57.229 56.688 0.541 RESID 8 (W): CB 31.583 31.583 30.379 1.204 RESID 8 (W): H 7.427 7.427 7.227 0.200 RESID 9 (F): N 120.922 120.922 124.869 -3.947 RESID 9 (F): HA 4.149 4.149 4.728 -0.579 RESID 9 (F): CA 60.381 60.381 56.863 3.518 RESID 9 (F): CB 42.933 42.933 41.513 1.420 RESID 9 (F): H 9.247 9.247 8.601 0.646 RESID 10 (N): N 127.119 127.119 125.948 1.171 RESID 10 (N): HA 4.949 4.949 4.405 0.544 RESID 10 (N): CA 52.520 52.520 52.797 -0.277 RESID 10 (N): CB 39.990 39.990 37.975 2.015 RESID 10 (N): H 8.171 8.171 8.213 -0.042 RESID 11 (A): N 128.949 128.949 128.696 0.253 RESID 11 (A): HA 4.236 4.236 4.146 0.090 RESID 11 (A): CA 55.476 55.476 53.741 1.735 RESID 11 (A): CB 19.440 19.440 18.962 0.478 RESID 11 (A): H 9.105 9.105 8.478 0.627 RESID 12 (E): N 117.291 117.291 118.928 -1.637 RESID 12 (E): HA 4.474 4.474 4.072 0.402 RESID 12 (E): CA 57.724 57.724 58.340 -0.616 RESID 12 (E): CB 31.477 31.477 30.040 1.437 RESID 12 (E): H 8.023 8.023 7.997 0.026 RESID 13 (K): N 116.096 116.096 115.493 0.603 RESID 13 (K): HA 4.277 4.277 4.345 -0.068 RESID 13 (K): CA 57.285 57.285 56.263 1.022 RESID 13 (K): CB 34.493 34.493 34.020 0.473 RESID 13 (K): H 7.437 7.437 8.192 -0.755 RESID 14 (G): N 107.751 107.751 107.257 0.494 RESID 14 (G): CA 47.239 47.239 44.923 2.316 RESID 14 (G): H 8.185 8.185 7.929 0.256 RESID 15 (Y): N 112.589 112.589 115.621 -3.032 RESID 15 (Y): HA 4.936 4.936 5.314 -0.378 RESID 15 (Y): CA 56.020 56.020 55.517 0.503 RESID 15 (Y): CB 43.074 43.074 40.053 3.022 RESID 15 (Y): H 6.666 6.666 7.592 -0.926 RESID 16 (G): N 105.623 105.623 108.348 -2.725 RESID 16 (G): CA 45.959 45.959 44.104 1.855 RESID 16 (G): H 8.022 8.022 8.824 -0.802 RESID 17 (F): N 115.128 115.128 116.512 -1.384 RESID 17 (F): HA 5.039 5.039 5.021 0.018 RESID 17 (F): CA 57.509 57.509 56.564 0.945 RESID 17 (F): CB 46.284 46.284 42.739 3.545 RESID 17 (F): H 7.810 7.810 7.741 0.069 RESID 18 (I): N 121.714 121.714 122.265 -0.551 RESID 18 (I): HA 4.134 4.134 4.028 0.106 RESID 18 (I): CA 60.454 60.454 60.770 -0.316 RESID 18 (I): CB 42.821 42.821 39.225 3.595 RESID 18 (I): H 9.407 9.407 7.992 1.415 RESID 19 (Q): N 126.901 126.901 122.438 4.463 RESID 19 (Q): HA 4.155 4.155 4.756 -0.601 RESID 19 (Q): CA 60.293 60.293 53.361 6.933 RESID 19 (Q): CB 31.390 31.390 30.534 0.856 RESID 19 (Q): H 9.353 9.353 8.481 0.872 RESID 20 (Q): HA 4.717 4.717 4.536 0.181 RESID 21 (E): N 123.394 123.394 118.705 4.689 RESID 21 (E): HA 4.629 4.629 4.088 0.541 RESID 21 (E): CA 57.470 57.470 58.666 -1.196 RESID 21 (E): CB 31.380 31.380 29.650 1.730 RESID 21 (E): H 9.202 9.202 8.820 0.382 RESID 22 (E): N 117.042 117.042 117.083 -0.041 RESID 22 (E): HA 4.544 4.544 4.407 0.137 RESID 22 (E): CA 54.711 54.711 56.118 -1.407 RESID 22 (E): H 7.989 7.989 8.113 -0.124 RESID 23 (G): N 107.576 107.576 111.255 -3.679 RESID 23 (G): CA 46.685 46.685 44.942 1.743 RESID 23 (G): H 7.672 7.672 8.009 -0.337 RESID 24 (P): HA 4.134 4.134 4.402 -0.268 RESID 24 (P): CA 57.854 57.854 63.560 -5.706 RESID 24 (P): CB 34.042 34.042 32.640 1.402 RESID 25 (D): N 118.400 118.400 118.493 -0.093 RESID 25 (D): HA 4.796 4.796 4.616 0.180 RESID 25 (D): CA 56.353 56.353 54.463 1.890 RESID 25 (D): CB 42.201 42.201 41.363 0.838 RESID 25 (D): H 7.974 7.974 8.288 -0.314 RESID 26 (V): N 121.011 121.011 123.516 -2.505 RESID 26 (V): HA 4.302 4.302 4.560 -0.258 RESID 26 (V): CA 61.853 61.853 60.113 1.740 RESID 26 (V): CB 35.914 35.914 34.579 1.335 RESID 26 (V): H 9.319 9.319 8.232 1.087 RESID 27 (F): N 130.309 130.309 128.127 2.182 RESID 27 (F): HA 3.416 3.416 4.279 -0.863 RESID 27 (F): CA 59.329 59.329 55.557 3.772 RESID 27 (F): CB 41.293 41.293 40.434 0.859 RESID 27 (F): H 8.575 8.575 8.302 0.273 RESID 28 (V): N 124.445 124.445 120.204 4.241 RESID 28 (V): HA 4.365 4.365 4.813 -0.448 RESID 28 (V): CA 58.593 58.593 59.701 -1.108 RESID 28 (V): CB 34.902 34.902 35.650 -0.748 RESID 28 (V): H 7.785 7.785 8.242 -0.457 RESID 29 (H): N 127.048 127.048 123.353 3.695 RESID 29 (H): HA 4.585 4.585 5.325 -0.740 RESID 29 (H): CA 56.491 56.491 54.654 1.837 RESID 29 (H): CB 34.931 34.931 34.179 0.752 RESID 29 (H): H 8.538 8.538 8.564 -0.026 RESID 30 (F): N 123.381 123.381 120.298 3.083 RESID 30 (F): HA 3.919 3.919 4.857 -0.938 RESID 30 (F): CA 60.871 60.871 60.085 0.786 RESID 30 (F): CB 38.312 38.312 39.045 -0.733 RESID 30 (F): H 8.331 8.331 8.923 -0.592 RESID 31 (T): N 117.402 117.402 113.163 4.239 RESID 31 (T): HA 3.656 3.656 3.977 -0.321 RESID 31 (T): CA 60.891 60.891 61.800 -0.909 RESID 31 (T): CB 63.467 63.467 67.203 -3.736 RESID 31 (T): H 7.606 7.606 7.945 -0.339 RESID 32 (A): N 124.423 124.423 121.537 2.886 RESID 32 (A): HA 4.391 4.391 4.691 -0.300 RESID 32 (A): CA 53.470 53.470 51.312 2.158 RESID 32 (A): CB 21.720 21.720 20.862 0.858 RESID 32 (A): H 8.045 8.045 7.824 0.221 RESID 33 (I): N 119.413 119.413 120.096 -0.683 RESID 33 (I): HA 3.882 3.882 4.072 -0.190 RESID 33 (I): CA 63.630 63.630 62.011 1.619 RESID 33 (I): CB 38.791 38.791 38.789 0.002 RESID 33 (I): H 7.471 7.471 7.375 0.096 RESID 34 (E): N 127.220 127.220 127.326 -0.106 RESID 34 (E): HA 4.306 4.306 4.615 -0.309 RESID 34 (E): CA 56.291 56.291 55.264 1.028 RESID 34 (E): CB 29.910 29.910 29.546 0.364 RESID 34 (E): H 8.973 8.973 8.246 0.727 RESID 35 (A): N 119.122 119.122 124.428 -5.306 RESID 35 (A): HA 4.622 4.622 4.546 0.076 RESID 35 (A): CA 54.150 54.150 51.205 2.946 RESID 35 (A): CB 19.827 19.827 20.973 -1.146 RESID 35 (A): H 7.557 7.557 7.874 -0.317 RESID 36 (D): N 121.814 121.814 120.806 1.008 RESID 36 (D): HA 4.575 4.575 4.667 -0.092 RESID 36 (D): CA 55.982 55.982 53.624 2.358 RESID 36 (D): CB 41.691 41.691 39.794 1.897 RESID 36 (D): H 8.582 8.582 8.616 -0.034 RESID 37 (G): N 109.101 109.101 111.491 -2.390 RESID 37 (G): CA 46.108 46.108 44.525 1.583 RESID 37 (G): H 8.297 8.297 7.715 0.582 RESID 38 (F): N 121.524 121.524 125.121 -3.597 RESID 38 (F): HA 4.050 4.050 4.427 -0.377 RESID 38 (F): CA 59.050 59.050 58.160 0.890 RESID 38 (F): CB 39.273 39.273 39.070 0.203 RESID 38 (F): H 7.972 7.972 8.489 -0.517 RESID 40 (T): HA 3.776 3.776 3.969 -0.193 RESID 40 (T): CA 57.432 57.432 59.539 -2.107 RESID 40 (T): CB 64.914 64.914 71.202 -6.288 RESID 40 (T): H 7.370 7.370 7.996 -0.626 RESID 41 (L): N 119.141 119.141 117.988 1.153 RESID 41 (L): HA 4.433 4.433 4.430 0.003 RESID 41 (L): CA 53.621 53.621 53.125 0.496 RESID 41 (L): CB 46.674 46.674 43.967 2.707 RESID 41 (L): H 5.887 5.887 6.970 -1.083 RESID 42 (N): N 119.111 119.111 118.734 0.377 RESID 42 (N): HA 4.948 4.948 4.880 0.068 RESID 42 (N): CA 53.539 53.539 52.307 1.232 RESID 42 (N): CB 43.818 43.818 41.134 2.684 RESID 42 (N): H 8.211 8.211 8.394 -0.183 RESID 43 (E): N 121.200 121.200 124.985 -3.785 RESID 43 (E): HA 3.559 3.559 3.924 -0.365 RESID 43 (E): CA 59.148 59.148 58.201 0.947 RESID 43 (E): CB 30.122 30.122 29.488 0.634 RESID 43 (E): H 8.662 8.662 9.014 -0.352 RESID 44 (G): N 114.013 114.013 115.746 -1.733 RESID 44 (G): CA 46.041 46.041 44.786 1.255 RESID 44 (G): H 9.091 9.091 8.648 0.443 RESID 45 (E): N 121.040 121.040 120.381 0.659 RESID 45 (E): HA 4.172 4.172 4.596 -0.424 RESID 45 (E): CA 57.353 57.353 54.162 3.191 RESID 45 (E): CB 31.022 31.022 32.326 -1.304 RESID 45 (E): H 7.760 7.760 7.947 -0.187 RESID 46 (H): N 126.336 126.336 120.201 6.135 RESID 46 (H): HA 5.013 5.013 4.663 0.350 RESID 46 (H): CA 57.532 57.532 56.071 1.461 RESID 46 (H): CB 33.691 33.691 30.624 3.067 RESID 46 (H): H 8.785 8.785 8.203 0.582 RESID 47 (V): N 115.822 115.822 115.495 0.327 RESID 47 (V): HA 5.355 5.355 4.882 0.473 RESID 47 (V): CA 59.702 59.702 59.919 -0.217 RESID 47 (V): CB 37.630 37.630 35.054 2.576 RESID 47 (V): H 8.605 8.605 8.764 -0.159 RESID 48 (E): N 114.820 114.820 125.205 -10.385 RESID 48 (E): HA 4.641 4.641 4.927 -0.286 RESID 48 (E): CA 56.694 56.694 54.612 2.082 RESID 48 (E): CB 26.902 26.902 32.153 -5.251 RESID 48 (E): H 9.124 9.124 8.407 0.717 RESID 49 (F): N 117.334 117.334 123.122 -5.788 RESID 49 (F): HA 5.227 5.227 5.577 -0.350 RESID 49 (F): CA 57.340 57.340 54.614 2.726 RESID 49 (F): CB 41.130 41.130 42.519 -1.389 RESID 49 (F): H 8.663 8.663 8.688 -0.025 RESID 50 (E): N 110.733 110.733 122.066 -11.333 RESID 50 (E): HA 5.062 5.062 4.674 0.388 RESID 50 (E): CA 60.980 60.980 54.464 6.516 RESID 50 (E): CB 31.200 31.200 30.941 0.259 RESID 50 (E): H 8.979 8.979 8.536 0.443 RESID 51 (V): N 121.323 121.323 120.864 0.459 RESID 51 (V): HA 4.698 4.698 4.619 0.079 RESID 51 (V): CA 62.093 62.093 62.881 -0.788 RESID 51 (V): CB 39.642 39.642 32.253 7.389 RESID 51 (V): H 8.694 8.694 8.341 0.353 RESID 52 (E): N 127.810 127.810 128.833 -1.023 RESID 52 (E): HA 4.678 4.678 4.951 -0.273 RESID 52 (E): CA 54.882 54.882 52.292 2.590 RESID 52 (E): CB 32.361 32.361 32.673 -0.312 RESID 52 (E): H 9.189 9.189 8.255 0.934 RESID 54 (G): H 9.310 9.310 8.622 0.688 RESID 55 (R): N 118.520 118.520 120.286 -1.766 RESID 55 (R): HA 4.520 4.520 4.498 0.022 RESID 55 (R): CA 58.981 58.981 55.728 3.253 RESID 55 (R): CB 34.244 34.244 33.319 0.925 RESID 55 (R): H 8.772 8.772 7.901 0.871 RESID 56 (G): N 112.512 112.512 107.787 4.725 RESID 56 (G): CA 45.291 45.291 44.630 0.661 RESID 56 (G): H 7.742 7.742 7.636 0.106 RESID 57 (G): N 123.924 123.924 109.193 14.731 RESID 57 (G): CA 45.523 45.523 46.848 -1.325 RESID 57 (G): H 8.634 8.634 8.208 0.426 RESID 58 (K): N 115.021 115.021 119.292 -4.271 RESID 58 (K): HA 4.338 4.338 4.484 -0.146 RESID 58 (K): CA 56.073 56.073 57.416 -1.343 RESID 58 (K): CB 32.932 32.932 34.779 -1.847 RESID 58 (K): H 8.417 8.417 8.347 0.070 RESID 59 (G): N 108.720 108.720 107.297 1.423 RESID 59 (G): CA 45.092 45.092 45.313 -0.221 RESID 59 (G): H 7.423 7.423 7.753 -0.330 RESID 60 (P): HA 4.871 4.871 5.000 -0.129 RESID 60 (P): CA 63.188 63.188 62.661 0.527 RESID 60 (P): CB 32.890 32.890 31.131 1.759 RESID 61 (Q): N 125.701 125.701 123.160 2.541 RESID 61 (Q): HA 5.180 5.180 5.194 -0.014 RESID 61 (Q): CA 51.872 51.872 53.224 -1.352 RESID 61 (Q): CB 23.253 23.253 32.183 -8.930 RESID 61 (Q): H 8.794 8.794 8.174 0.620 RESID 62 (A): N 122.421 122.421 121.818 0.603 RESID 62 (A): HA 5.049 5.049 4.685 0.364 RESID 62 (A): CA 51.941 51.941 51.521 0.420 RESID 62 (A): CB 20.920 20.920 17.742 3.178 RESID 62 (A): H 8.898 8.898 8.437 0.461 RESID 63 (K): N 109.000 109.000 120.005 -11.005 RESID 63 (K): HA 4.612 4.612 3.980 0.632 RESID 63 (K): CA 54.221 54.221 58.794 -4.573 RESID 63 (K): H 9.279 9.279 8.141 1.138 RESID 64 (K): N 116.512 116.512 117.917 -1.405 RESID 64 (K): HA 4.129 4.129 4.564 -0.435 RESID 64 (K): CA 55.271 55.271 55.295 -0.024 RESID 64 (K): CB 38.800 38.800 33.620 5.180 RESID 64 (K): H 9.248 9.248 7.402 1.846 RESID 65 (V): N 118.120 118.120 125.460 -7.340 RESID 65 (V): HA 4.648 4.648 5.175 -0.527 RESID 65 (V): CA 64.231 64.231 60.317 3.914 RESID 65 (V): CB 32.272 32.272 35.537 -3.265 RESID 65 (V): H 8.162 8.162 8.267 -0.105 RESID 66 (R): N 120.932 120.932 125.072 -4.140 RESID 66 (R): HA 4.763 4.763 4.862 -0.099 RESID 66 (R): CA 60.393 60.393 54.030 6.363 RESID 66 (R): CB 32.512 32.512 34.504 -1.992 RESID 66 (R): H 9.023 9.023 9.007 0.016 RESID 67 (R): N 119.710 119.710 123.796 -4.086 RESID 67 (R): HA 4.627 4.627 4.180 0.447 RESID 67 (R): CA 60.391 60.391 57.329 3.062 RESID 67 (R): CB 34.533 34.533 30.787 3.746 RESID 67 (R): H 8.798 8.798 8.554 0.244 N HA C CA CB H RESID 3 (K): -12.211 0.725 ----- 5.655 -3.651 -0.904 RESID 4 (G): -1.181 ----- ----- 1.375 ----- 0.202 RESID 5 (T): 5.254 0.182 ----- -1.872 3.073 0.098 RESID 6 (V): 3.613 -0.441 ----- 4.465 -1.410 0.398 RESID 7 (K): -25.205 -0.296 ----- 2.725 0.305 0.993 RESID 8 (W): -6.024 -0.134 ----- 0.541 1.204 0.200 RESID 9 (F): -3.947 -0.579 ----- 3.518 1.420 0.646 RESID 10 (N): 1.171 0.544 ----- -0.277 2.015 -0.042 RESID 11 (A): 0.253 0.090 ----- 1.735 0.478 0.627 RESID 12 (E): -1.637 0.402 ----- -0.616 1.437 0.026 RESID 13 (K): 0.603 -0.068 ----- 1.022 0.473 -0.755 RESID 14 (G): 0.494 ----- ----- 2.316 ----- 0.256 RESID 15 (Y): -3.032 -0.378 ----- 0.503 3.022 -0.926 RESID 16 (G): -2.725 ----- ----- 1.855 ----- -0.802 RESID 17 (F): -1.384 0.018 ----- 0.945 3.545 0.069 RESID 18 (I): -0.551 0.106 ----- -0.316 3.595 1.415 RESID 19 (Q): 4.463 -0.601 ----- 6.933 0.856 0.872 RESID 20 (Q): ----- 0.181 ----- ----- ----- ----- RESID 21 (E): 4.689 0.541 ----- -1.196 1.730 0.382 RESID 22 (E): -0.041 0.137 ----- -1.407 ----- -0.124 RESID 23 (G): -3.679 ----- ----- 1.743 ----- -0.337 RESID 24 (P): ----- -0.268 ----- -5.706 1.402 ----- RESID 25 (D): -0.093 0.180 ----- 1.890 0.838 -0.314 RESID 26 (V): -2.505 -0.258 ----- 1.740 1.335 1.087 RESID 27 (F): 2.182 -0.863 ----- 3.772 0.859 0.273 RESID 28 (V): 4.241 -0.448 ----- -1.108 -0.748 -0.457 RESID 29 (H): 3.695 -0.740 ----- 1.837 0.752 -0.026 RESID 30 (F): 3.083 -0.938 ----- 0.786 -0.733 -0.592 RESID 31 (T): 4.239 -0.321 ----- -0.909 -3.736 -0.339 RESID 32 (A): 2.886 -0.300 ----- 2.158 0.858 0.221 RESID 33 (I): -0.683 -0.190 ----- 1.619 0.002 0.096 RESID 34 (E): -0.106 -0.309 ----- 1.028 0.364 0.727 RESID 35 (A): -5.306 0.076 ----- 2.946 -1.146 -0.317 RESID 36 (D): 1.008 -0.092 ----- 2.358 1.897 -0.034 RESID 37 (G): -2.390 ----- ----- 1.583 ----- 0.582 RESID 38 (F): -3.597 -0.377 ----- 0.890 0.203 -0.517 RESID 40 (T): ----- -0.193 ----- -2.107 -6.288 -0.626 RESID 41 (L): 1.153 0.003 ----- 0.496 2.707 -1.083 RESID 42 (N): 0.377 0.068 ----- 1.232 2.684 -0.183 RESID 43 (E): -3.785 -0.365 ----- 0.947 0.634 -0.352 RESID 44 (G): -1.733 ----- ----- 1.255 ----- 0.443 RESID 45 (E): 0.659 -0.424 ----- 3.191 -1.304 -0.187 RESID 46 (H): 6.135 0.350 ----- 1.461 3.067 0.582 RESID 47 (V): 0.327 0.473 ----- -0.217 2.576 -0.159 RESID 48 (E): -10.385 -0.286 ----- 2.082 -5.251 0.717 RESID 49 (F): -5.788 -0.350 ----- 2.726 -1.389 -0.025 RESID 50 (E): -11.333 0.388 ----- 6.516 0.259 0.443 RESID 51 (V): 0.459 0.079 ----- -0.788 7.389 0.353 RESID 52 (E): -1.023 -0.273 ----- 2.590 -0.312 0.934 RESID 54 (G): ----- ----- ----- ----- ----- 0.688 RESID 55 (R): -1.766 0.022 ----- 3.253 0.925 0.871 RESID 56 (G): 4.725 ----- ----- 0.661 ----- 0.106 RESID 57 (G): 14.731 ----- ----- -1.325 ----- 0.426 RESID 58 (K): -4.271 -0.146 ----- -1.343 -1.847 0.070 RESID 59 (G): 1.423 ----- ----- -0.221 ----- -0.330 RESID 60 (P): ----- -0.129 ----- 0.527 1.759 ----- RESID 61 (Q): 2.541 -0.014 ----- -1.352 -8.930 0.620 RESID 62 (A): 0.603 0.364 ----- 0.420 3.178 0.461 RESID 63 (K): -11.005 0.632 ----- -4.573 ----- 1.138 RESID 64 (K): -1.405 -0.435 ----- -0.024 5.180 1.846 RESID 65 (V): -7.340 -0.527 ----- 3.914 -3.265 -0.105 RESID 66 (R): -4.140 -0.099 ----- 6.363 -1.992 0.016 RESID 67 (R): -4.086 0.447 ----- 3.062 3.746 0.244 DATA CS_STAT_INFO N RMS: 5.664 ppm Count: 59 Average Difference: 1.163 +/- 5.591 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 74 Average Difference: 0.007 +/- 0.527 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.598 ppm Count: 62 Average Difference: -1.200 +/- 2.324 ppm DATA CS_STAT_INFO CB RMS: 2.836 ppm Count: 51 Average Difference: -0.445 +/- 2.829 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 61 Average Difference: -0.157 +/- 0.589 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 122.652 0.348 RESID 2 (K): HA 4.582 4.582 4.651 -0.069 RESID 2 (K): CA 54.395 54.395 53.867 0.528 RESID 2 (K): CB 34.710 34.710 36.899 -2.189 RESID 2 (K): H 8.628 8.628 8.749 -0.121 RESID 3 (K): N 107.200 107.200 119.592 -12.392 RESID 3 (K): HA 5.443 5.443 4.654 0.789 RESID 3 (K): CA 60.714 60.714 54.932 5.782 RESID 3 (K): CB 32.400 32.400 35.460 -3.060 RESID 3 (K): H 7.657 7.657 8.231 -0.574 RESID 4 (G): N 108.916 108.916 110.325 -1.409 RESID 4 (G): CA 47.085 47.085 45.616 1.469 RESID 4 (G): H 8.951 8.951 8.752 0.199 RESID 5 (T): N 119.459 119.459 114.165 5.294 RESID 5 (T): HA 5.063 5.063 4.920 0.143 RESID 5 (T): CA 59.310 59.310 60.789 -1.479 RESID 5 (T): CB 72.727 72.727 70.059 2.668 RESID 5 (T): H 8.199 8.199 8.100 0.099 RESID 6 (V): N 126.647 126.647 122.485 4.162 RESID 6 (V): HA 3.530 3.530 4.005 -0.475 RESID 6 (V): CA 65.690 65.690 61.088 4.602 RESID 6 (V): CB 32.288 32.288 33.562 -1.274 RESID 6 (V): H 8.818 8.818 8.598 0.220 RESID 7 (K): N 104.469 104.469 129.250 -24.781 RESID 7 (K): HA 4.151 4.151 4.473 -0.322 RESID 7 (K): CA 59.757 59.757 57.322 2.435 RESID 7 (K): CB 34.977 34.977 35.095 -0.118 RESID 7 (K): H 9.139 9.139 8.210 0.929 RESID 8 (W): N 110.745 110.745 117.229 -6.484 RESID 8 (W): HA 4.580 4.580 4.735 -0.155 RESID 8 (W): CA 57.229 57.229 57.221 0.008 RESID 8 (W): CB 31.583 31.583 29.866 1.717 RESID 8 (W): H 7.427 7.427 7.435 -0.008 RESID 9 (F): N 120.922 120.922 126.002 -5.080 RESID 9 (F): HA 4.149 4.149 4.690 -0.541 RESID 9 (F): CA 60.381 60.381 56.979 3.402 RESID 9 (F): CB 42.933 42.933 40.894 2.039 RESID 9 (F): H 9.247 9.247 8.572 0.675 RESID 10 (N): N 127.119 127.119 125.775 1.344 RESID 10 (N): HA 4.949 4.949 4.491 0.458 RESID 10 (N): CA 52.520 52.520 52.924 -0.404 RESID 10 (N): CB 39.990 39.990 37.747 2.243 RESID 10 (N): H 8.171 8.171 7.957 0.213 RESID 11 (A): N 128.949 128.949 127.981 0.968 RESID 11 (A): HA 4.236 4.236 4.090 0.146 RESID 11 (A): CA 55.476 55.476 54.413 1.063 RESID 11 (A): CB 19.440 19.440 19.069 0.371 RESID 11 (A): H 9.105 9.105 8.250 0.855 RESID 12 (E): N 117.291 117.291 118.032 -0.741 RESID 12 (E): HA 4.474 4.474 4.047 0.427 RESID 12 (E): CA 57.724 57.724 58.830 -1.105 RESID 12 (E): CB 31.477 31.477 29.222 2.255 RESID 12 (E): H 8.023 8.023 8.490 -0.467 RESID 13 (K): N 116.096 116.096 116.117 -0.021 RESID 13 (K): HA 4.277 4.277 4.268 0.009 RESID 13 (K): CA 57.285 57.285 56.181 1.105 RESID 13 (K): CB 34.493 34.493 33.417 1.076 RESID 13 (K): H 7.437 7.437 8.036 -0.599 RESID 14 (G): N 107.751 107.751 106.971 0.780 RESID 14 (G): CA 47.239 47.239 44.969 2.269 RESID 14 (G): H 8.185 8.185 7.878 0.307 RESID 15 (Y): N 112.589 112.589 116.414 -3.825 RESID 15 (Y): HA 4.936 4.936 5.452 -0.516 RESID 15 (Y): CA 56.020 56.020 55.251 0.769 RESID 15 (Y): CB 43.074 43.074 40.518 2.556 RESID 15 (Y): H 6.666 6.666 7.543 -0.877 RESID 16 (G): N 105.623 105.623 105.613 0.010 RESID 16 (G): CA 45.959 45.959 45.340 0.619 RESID 16 (G): H 8.022 8.022 8.530 -0.508 RESID 17 (F): N 115.128 115.128 117.239 -2.111 RESID 17 (F): HA 5.039 5.039 5.053 -0.014 RESID 17 (F): CA 57.509 57.509 56.596 0.913 RESID 17 (F): CB 46.284 46.284 42.775 3.509 RESID 17 (F): H 7.810 7.810 7.753 0.057 RESID 18 (I): N 121.714 121.714 122.208 -0.494 RESID 18 (I): HA 4.134 4.134 4.067 0.067 RESID 18 (I): CA 60.454 60.454 60.772 -0.318 RESID 18 (I): CB 42.821 42.821 39.132 3.689 RESID 18 (I): H 9.407 9.407 7.905 1.502 RESID 19 (Q): N 126.901 126.901 122.790 4.111 RESID 19 (Q): HA 4.155 4.155 4.728 -0.573 RESID 19 (Q): CA 60.293 60.293 53.435 6.858 RESID 19 (Q): CB 31.390 31.390 30.403 0.987 RESID 19 (Q): H 9.353 9.353 8.305 1.048 RESID 20 (Q): HA 4.717 4.717 4.464 0.253 RESID 21 (E): N 123.394 123.394 118.776 4.618 RESID 21 (E): HA 4.629 4.629 4.117 0.512 RESID 21 (E): CA 57.470 57.470 58.832 -1.362 RESID 21 (E): CB 31.380 31.380 29.726 1.654 RESID 21 (E): H 9.202 9.202 8.843 0.359 RESID 22 (E): N 117.042 117.042 116.930 0.112 RESID 22 (E): HA 4.544 4.544 4.416 0.128 RESID 22 (E): CA 54.711 54.711 56.006 -1.295 RESID 22 (E): H 7.989 7.989 8.138 -0.149 RESID 23 (G): N 107.576 107.576 109.852 -2.276 RESID 23 (G): CA 46.685 46.685 44.827 1.858 RESID 23 (G): H 7.672 7.672 8.007 -0.335 RESID 24 (P): HA 4.134 4.134 4.428 -0.294 RESID 24 (P): CA 57.854 57.854 64.072 -6.218 RESID 24 (P): CB 34.042 34.042 32.300 1.742 RESID 25 (D): N 118.400 118.400 116.247 2.153 RESID 25 (D): HA 4.796 4.796 4.699 0.097 RESID 25 (D): CA 56.353 56.353 53.944 2.409 RESID 25 (D): CB 42.201 42.201 40.973 1.228 RESID 25 (D): H 7.974 7.974 8.261 -0.287 RESID 26 (V): N 121.011 121.011 121.066 -0.055 RESID 26 (V): HA 4.302 4.302 4.545 -0.243 RESID 26 (V): CA 61.853 61.853 60.270 1.583 RESID 26 (V): CB 35.914 35.914 34.843 1.071 RESID 26 (V): H 9.319 9.319 8.134 1.185 RESID 27 (F): N 130.309 130.309 128.013 2.296 RESID 27 (F): HA 3.416 3.416 3.961 -0.545 RESID 27 (F): CA 59.329 59.329 55.342 3.987 RESID 27 (F): CB 41.293 41.293 40.409 0.884 RESID 27 (F): H 8.575 8.575 8.248 0.327 RESID 28 (V): N 124.445 124.445 122.170 2.275 RESID 28 (V): HA 4.365 4.365 4.817 -0.452 RESID 28 (V): CA 58.593 58.593 59.971 -1.378 RESID 28 (V): CB 34.902 34.902 35.471 -0.569 RESID 28 (V): H 7.785 7.785 8.393 -0.608 RESID 29 (H): N 127.048 127.048 123.260 3.788 RESID 29 (H): HA 4.585 4.585 5.314 -0.729 RESID 29 (H): CA 56.491 56.491 54.595 1.896 RESID 29 (H): CB 34.931 34.931 34.057 0.874 RESID 29 (H): H 8.538 8.538 8.523 0.015 RESID 30 (F): N 123.381 123.381 120.639 2.742 RESID 30 (F): HA 3.919 3.919 4.804 -0.885 RESID 30 (F): CA 60.871 60.871 60.329 0.542 RESID 30 (F): CB 38.312 38.312 38.861 -0.548 RESID 30 (F): H 8.331 8.331 8.952 -0.621 RESID 31 (T): N 117.402 117.402 112.752 4.650 RESID 31 (T): HA 3.656 3.656 3.941 -0.285 RESID 31 (T): CA 60.891 60.891 62.772 -1.881 RESID 31 (T): CB 63.467 63.467 67.585 -4.118 RESID 31 (T): H 7.606 7.606 7.836 -0.230 RESID 32 (A): N 124.423 124.423 121.617 2.806 RESID 32 (A): HA 4.391 4.391 4.643 -0.252 RESID 32 (A): CA 53.470 53.470 51.254 2.216 RESID 32 (A): CB 21.720 21.720 20.910 0.810 RESID 32 (A): H 8.045 8.045 7.844 0.201 RESID 33 (I): N 119.413 119.413 119.598 -0.185 RESID 33 (I): HA 3.882 3.882 4.078 -0.196 RESID 33 (I): CA 63.630 63.630 61.880 1.750 RESID 33 (I): CB 38.791 38.791 38.517 0.274 RESID 33 (I): H 7.471 7.471 7.362 0.109 RESID 34 (E): N 127.220 127.220 127.687 -0.467 RESID 34 (E): HA 4.306 4.306 4.607 -0.301 RESID 34 (E): CA 56.291 56.291 55.226 1.065 RESID 34 (E): CB 29.910 29.910 29.252 0.658 RESID 34 (E): H 8.973 8.973 8.483 0.490 RESID 35 (A): N 119.122 119.122 124.659 -5.537 RESID 35 (A): HA 4.622 4.622 4.562 0.060 RESID 35 (A): CA 54.150 54.150 51.433 2.717 RESID 35 (A): CB 19.827 19.827 20.976 -1.149 RESID 35 (A): H 7.557 7.557 7.839 -0.282 RESID 36 (D): N 121.814 121.814 122.073 -0.259 RESID 36 (D): HA 4.575 4.575 4.792 -0.217 RESID 36 (D): CA 55.982 55.982 54.022 1.960 RESID 36 (D): CB 41.691 41.691 39.675 2.016 RESID 36 (D): H 8.582 8.582 8.611 -0.029 RESID 37 (G): N 109.101 109.101 109.580 -0.479 RESID 37 (G): CA 46.108 46.108 45.008 1.100 RESID 37 (G): H 8.297 8.297 7.697 0.600 RESID 38 (F): N 121.524 121.524 124.601 -3.077 RESID 38 (F): HA 4.050 4.050 4.686 -0.636 RESID 38 (F): CA 59.050 59.050 57.746 1.304 RESID 38 (F): CB 39.273 39.273 39.911 -0.638 RESID 38 (F): H 7.972 7.972 8.552 -0.580 RESID 40 (T): HA 3.776 3.776 3.730 0.046 RESID 40 (T): CA 57.432 57.432 60.914 -3.482 RESID 40 (T): CB 64.914 64.914 70.495 -5.581 RESID 40 (T): H 7.370 7.370 7.822 -0.452 RESID 41 (L): N 119.141 119.141 120.057 -0.916 RESID 41 (L): HA 4.433 4.433 4.507 -0.074 RESID 41 (L): CA 53.621 53.621 53.136 0.485 RESID 41 (L): CB 46.674 46.674 43.438 3.236 RESID 41 (L): H 5.887 5.887 6.888 -1.001 RESID 42 (N): N 119.111 119.111 118.452 0.659 RESID 42 (N): HA 4.948 4.948 4.875 0.073 RESID 42 (N): CA 53.539 53.539 52.263 1.276 RESID 42 (N): CB 43.818 43.818 40.901 2.917 RESID 42 (N): H 8.211 8.211 8.310 -0.099 RESID 43 (E): N 121.200 121.200 124.826 -3.626 RESID 43 (E): HA 3.559 3.559 3.932 -0.373 RESID 43 (E): CA 59.148 59.148 58.239 0.909 RESID 43 (E): CB 30.122 30.122 29.523 0.600 RESID 43 (E): H 8.662 8.662 9.003 -0.341 RESID 44 (G): N 114.013 114.013 115.010 -0.997 RESID 44 (G): CA 46.041 46.041 44.882 1.159 RESID 44 (G): H 9.091 9.091 8.589 0.502 RESID 45 (E): N 121.040 121.040 121.092 -0.052 RESID 45 (E): HA 4.172 4.172 4.789 -0.617 RESID 45 (E): CA 57.353 57.353 54.153 3.200 RESID 45 (E): CB 31.022 31.022 32.230 -1.208 RESID 45 (E): H 7.760 7.760 7.943 -0.183 RESID 46 (H): N 126.336 126.336 120.021 6.315 RESID 46 (H): HA 5.013 5.013 4.823 0.190 RESID 46 (H): CA 57.532 57.532 56.120 1.412 RESID 46 (H): CB 33.691 33.691 30.664 3.027 RESID 46 (H): H 8.785 8.785 8.218 0.567 RESID 47 (V): N 115.822 115.822 114.275 1.547 RESID 47 (V): HA 5.355 5.355 4.952 0.403 RESID 47 (V): CA 59.702 59.702 60.601 -0.899 RESID 47 (V): CB 37.630 37.630 35.539 2.091 RESID 47 (V): H 8.605 8.605 8.894 -0.289 RESID 48 (E): N 114.820 114.820 125.098 -10.278 RESID 48 (E): HA 4.641 4.641 4.935 -0.294 RESID 48 (E): CA 56.694 56.694 54.722 1.972 RESID 48 (E): CB 26.902 26.902 32.239 -5.337 RESID 48 (E): H 9.124 9.124 8.418 0.706 RESID 49 (F): N 117.334 117.334 123.182 -5.848 RESID 49 (F): HA 5.227 5.227 5.571 -0.344 RESID 49 (F): CA 57.340 57.340 54.590 2.750 RESID 49 (F): CB 41.130 41.130 42.445 -1.315 RESID 49 (F): H 8.663 8.663 8.705 -0.042 RESID 50 (E): N 110.733 110.733 121.907 -11.174 RESID 50 (E): HA 5.062 5.062 4.605 0.457 RESID 50 (E): CA 60.980 60.980 54.641 6.339 RESID 50 (E): CB 31.200 31.200 30.952 0.248 RESID 50 (E): H 8.979 8.979 8.565 0.414 RESID 51 (V): N 121.323 121.323 126.178 -4.855 RESID 51 (V): HA 4.698 4.698 4.420 0.278 RESID 51 (V): CA 62.093 62.093 63.889 -1.796 RESID 51 (V): CB 39.642 39.642 32.033 7.609 RESID 51 (V): H 8.694 8.694 8.377 0.317 RESID 52 (E): N 127.810 127.810 128.673 -0.863 RESID 52 (E): HA 4.678 4.678 4.862 -0.184 RESID 52 (E): CA 54.882 54.882 52.437 2.445 RESID 52 (E): CB 32.361 32.361 32.666 -0.305 RESID 52 (E): H 9.189 9.189 8.189 1.000 RESID 54 (G): H 9.310 9.310 8.488 0.822 RESID 55 (R): N 118.520 118.520 120.312 -1.792 RESID 55 (R): HA 4.520 4.520 4.531 -0.011 RESID 55 (R): CA 58.981 58.981 55.560 3.421 RESID 55 (R): CB 34.244 34.244 32.676 1.568 RESID 55 (R): H 8.772 8.772 7.919 0.853 RESID 56 (G): N 112.512 112.512 107.703 4.809 RESID 56 (G): CA 45.291 45.291 44.641 0.650 RESID 56 (G): H 7.742 7.742 7.630 0.112 RESID 57 (G): N 123.924 123.924 109.336 14.588 RESID 57 (G): CA 45.523 45.523 46.885 -1.362 RESID 57 (G): H 8.634 8.634 8.195 0.439 RESID 58 (K): N 115.021 115.021 118.711 -3.690 RESID 58 (K): HA 4.338 4.338 4.574 -0.236 RESID 58 (K): CA 56.073 56.073 57.617 -1.544 RESID 58 (K): CB 32.932 32.932 34.270 -1.338 RESID 58 (K): H 8.417 8.417 8.341 0.076 RESID 59 (G): N 108.720 108.720 106.812 1.908 RESID 59 (G): CA 45.092 45.092 45.185 -0.093 RESID 59 (G): H 7.423 7.423 7.648 -0.225 RESID 60 (P): HA 4.871 4.871 4.998 -0.127 RESID 60 (P): CA 63.188 63.188 62.637 0.551 RESID 60 (P): CB 32.890 32.890 30.960 1.930 RESID 61 (Q): N 125.701 125.701 123.132 2.569 RESID 61 (Q): HA 5.180 5.180 5.210 -0.030 RESID 61 (Q): CA 51.872 51.872 53.149 -1.277 RESID 61 (Q): CB 23.253 23.253 32.186 -8.933 RESID 61 (Q): H 8.794 8.794 8.159 0.635 RESID 62 (A): N 122.421 122.421 121.918 0.503 RESID 62 (A): HA 5.049 5.049 4.654 0.395 RESID 62 (A): CA 51.941 51.941 51.464 0.477 RESID 62 (A): CB 20.920 20.920 17.764 3.156 RESID 62 (A): H 8.898 8.898 8.508 0.390 RESID 63 (K): N 109.000 109.000 120.134 -11.134 RESID 63 (K): HA 4.612 4.612 3.906 0.706 RESID 63 (K): CA 54.221 54.221 58.808 -4.587 RESID 63 (K): H 9.279 9.279 8.191 1.088 RESID 64 (K): N 116.512 116.512 118.062 -1.550 RESID 64 (K): HA 4.129 4.129 4.499 -0.370 RESID 64 (K): CA 55.271 55.271 55.275 -0.004 RESID 64 (K): CB 38.800 38.800 34.041 4.759 RESID 64 (K): H 9.248 9.248 7.402 1.845 RESID 65 (V): N 118.120 118.120 125.688 -7.568 RESID 65 (V): HA 4.648 4.648 5.253 -0.605 RESID 65 (V): CA 64.231 64.231 59.956 4.274 RESID 65 (V): CB 32.272 32.272 35.337 -3.065 RESID 65 (V): H 8.162 8.162 8.297 -0.135 RESID 66 (R): N 120.932 120.932 124.648 -3.716 RESID 66 (R): HA 4.763 4.763 4.851 -0.088 RESID 66 (R): CA 60.393 60.393 53.809 6.584 RESID 66 (R): CB 32.512 32.512 34.619 -2.107 RESID 66 (R): H 9.023 9.023 8.981 0.042 RESID 67 (R): N 119.710 119.710 124.814 -5.104 RESID 67 (R): HA 4.627 4.627 4.206 0.421 RESID 67 (R): CA 60.391 60.391 56.946 3.445 RESID 67 (R): CB 34.533 34.533 30.695 3.838 RESID 67 (R): H 8.798 8.798 8.563 0.235 N HA C CA CB H RESID 3 (K): -12.392 0.789 ----- 5.782 -3.060 -0.574 RESID 4 (G): -1.409 ----- ----- 1.469 ----- 0.199 RESID 5 (T): 5.294 0.143 ----- -1.479 2.668 0.099 RESID 6 (V): 4.162 -0.475 ----- 4.602 -1.274 0.220 RESID 7 (K): -24.781 -0.322 ----- 2.435 -0.118 0.929 RESID 8 (W): -6.484 -0.155 ----- 0.008 1.717 -0.008 RESID 9 (F): -5.080 -0.541 ----- 3.402 2.039 0.675 RESID 10 (N): 1.344 0.458 ----- -0.404 2.243 0.213 RESID 11 (A): 0.968 0.146 ----- 1.063 0.371 0.855 RESID 12 (E): -0.741 0.427 ----- -1.105 2.255 -0.467 RESID 13 (K): -0.021 0.009 ----- 1.105 1.076 -0.599 RESID 14 (G): 0.780 ----- ----- 2.269 ----- 0.307 RESID 15 (Y): -3.825 -0.516 ----- 0.769 2.556 -0.877 RESID 16 (G): 0.010 ----- ----- 0.619 ----- -0.508 RESID 17 (F): -2.111 -0.014 ----- 0.913 3.509 0.057 RESID 18 (I): -0.494 0.067 ----- -0.318 3.689 1.502 RESID 19 (Q): 4.111 -0.573 ----- 6.858 0.987 1.048 RESID 20 (Q): ----- 0.253 ----- ----- ----- ----- RESID 21 (E): 4.618 0.512 ----- -1.362 1.654 0.359 RESID 22 (E): 0.112 0.128 ----- -1.295 ----- -0.149 RESID 23 (G): -2.276 ----- ----- 1.858 ----- -0.335 RESID 24 (P): ----- -0.294 ----- -6.218 1.742 ----- RESID 25 (D): 2.153 0.097 ----- 2.409 1.228 -0.287 RESID 26 (V): -0.055 -0.243 ----- 1.583 1.071 1.185 RESID 27 (F): 2.296 -0.545 ----- 3.987 0.884 0.327 RESID 28 (V): 2.275 -0.452 ----- -1.378 -0.569 -0.608 RESID 29 (H): 3.788 -0.729 ----- 1.896 0.874 0.015 RESID 30 (F): 2.742 -0.885 ----- 0.542 -0.548 -0.621 RESID 31 (T): 4.650 -0.285 ----- -1.881 -4.118 -0.230 RESID 32 (A): 2.806 -0.252 ----- 2.216 0.810 0.201 RESID 33 (I): -0.185 -0.196 ----- 1.750 0.274 0.109 RESID 34 (E): -0.467 -0.301 ----- 1.065 0.658 0.490 RESID 35 (A): -5.537 0.060 ----- 2.717 -1.149 -0.282 RESID 36 (D): -0.259 -0.217 ----- 1.960 2.016 -0.029 RESID 37 (G): -0.479 ----- ----- 1.100 ----- 0.600 RESID 38 (F): -3.077 -0.636 ----- 1.304 -0.638 -0.580 RESID 40 (T): ----- 0.046 ----- -3.482 -5.581 -0.452 RESID 41 (L): -0.916 -0.074 ----- 0.485 3.236 -1.001 RESID 42 (N): 0.659 0.073 ----- 1.276 2.917 -0.099 RESID 43 (E): -3.626 -0.373 ----- 0.909 0.600 -0.341 RESID 44 (G): -0.997 ----- ----- 1.159 ----- 0.502 RESID 45 (E): -0.052 -0.617 ----- 3.200 -1.208 -0.183 RESID 46 (H): 6.315 0.190 ----- 1.412 3.027 0.567 RESID 47 (V): 1.547 0.403 ----- -0.899 2.091 -0.289 RESID 48 (E): -10.278 -0.294 ----- 1.972 -5.337 0.706 RESID 49 (F): -5.848 -0.344 ----- 2.750 -1.315 -0.042 RESID 50 (E): -11.174 0.457 ----- 6.339 0.248 0.414 RESID 51 (V): -4.855 0.278 ----- -1.796 7.609 0.317 RESID 52 (E): -0.863 -0.184 ----- 2.445 -0.305 1.000 RESID 54 (G): ----- ----- ----- ----- ----- 0.822 RESID 55 (R): -1.792 -0.011 ----- 3.421 1.568 0.853 RESID 56 (G): 4.809 ----- ----- 0.650 ----- 0.112 RESID 57 (G): 14.588 ----- ----- -1.362 ----- 0.439 RESID 58 (K): -3.690 -0.236 ----- -1.544 -1.338 0.076 RESID 59 (G): 1.908 ----- ----- -0.093 ----- -0.225 RESID 60 (P): ----- -0.127 ----- 0.551 1.930 ----- RESID 61 (Q): 2.569 -0.030 ----- -1.277 -8.933 0.635 RESID 62 (A): 0.503 0.395 ----- 0.477 3.156 0.390 RESID 63 (K): -11.134 0.706 ----- -4.587 ----- 1.088 RESID 64 (K): -1.550 -0.370 ----- -0.004 4.759 1.845 RESID 65 (V): -7.568 -0.605 ----- 4.274 -3.065 -0.135 RESID 66 (R): -3.716 -0.088 ----- 6.584 -2.107 0.042 RESID 67 (R): -5.104 0.421 ----- 3.445 3.838 0.235 DATA CS_STAT_INFO N RMS: 5.660 ppm Count: 59 Average Difference: 1.144 +/- 5.591 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 74 Average Difference: 0.010 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.664 ppm Count: 62 Average Difference: -1.082 +/- 2.455 ppm DATA CS_STAT_INFO CB RMS: 2.842 ppm Count: 51 Average Difference: -0.519 +/- 2.823 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 61 Average Difference: -0.170 +/- 0.581 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.046 1.954 RESID 2 (K): HA 4.582 4.582 4.563 0.019 RESID 2 (K): CA 54.395 54.395 53.783 0.612 RESID 2 (K): CB 34.710 34.710 35.633 -0.923 RESID 2 (K): H 8.628 8.628 8.187 0.441 RESID 3 (K): N 107.200 107.200 119.675 -12.475 RESID 3 (K): HA 5.443 5.443 4.599 0.844 RESID 3 (K): CA 60.714 60.714 55.096 5.618 RESID 3 (K): CB 32.400 32.400 35.873 -3.473 RESID 3 (K): H 7.657 7.657 8.400 -0.743 RESID 4 (G): N 108.916 108.916 110.313 -1.397 RESID 4 (G): CA 47.085 47.085 45.714 1.371 RESID 4 (G): H 8.951 8.951 8.754 0.197 RESID 5 (T): N 119.459 119.459 114.060 5.399 RESID 5 (T): HA 5.063 5.063 4.967 0.096 RESID 5 (T): CA 59.310 59.310 60.950 -1.640 RESID 5 (T): CB 72.727 72.727 70.128 2.599 RESID 5 (T): H 8.199 8.199 8.138 0.061 RESID 6 (V): N 126.647 126.647 122.068 4.579 RESID 6 (V): HA 3.530 3.530 3.971 -0.441 RESID 6 (V): CA 65.690 65.690 61.262 4.428 RESID 6 (V): CB 32.288 32.288 33.380 -1.092 RESID 6 (V): H 8.818 8.818 8.378 0.440 RESID 7 (K): N 104.469 104.469 129.385 -24.916 RESID 7 (K): HA 4.151 4.151 4.462 -0.311 RESID 7 (K): CA 59.757 59.757 57.648 2.109 RESID 7 (K): CB 34.977 34.977 34.936 0.041 RESID 7 (K): H 9.139 9.139 8.175 0.964 RESID 8 (W): N 110.745 110.745 117.231 -6.486 RESID 8 (W): HA 4.580 4.580 4.735 -0.155 RESID 8 (W): CA 57.229 57.229 57.221 0.008 RESID 8 (W): CB 31.583 31.583 30.624 0.959 RESID 8 (W): H 7.427 7.427 7.328 0.099 RESID 9 (F): N 120.922 120.922 125.839 -4.917 RESID 9 (F): HA 4.149 4.149 4.862 -0.713 RESID 9 (F): CA 60.381 60.381 56.685 3.696 RESID 9 (F): CB 42.933 42.933 40.860 2.073 RESID 9 (F): H 9.247 9.247 8.580 0.667 RESID 10 (N): N 127.119 127.119 125.994 1.125 RESID 10 (N): HA 4.949 4.949 4.657 0.292 RESID 10 (N): CA 52.520 52.520 53.029 -0.509 RESID 10 (N): CB 39.990 39.990 39.373 0.617 RESID 10 (N): H 8.171 8.171 8.374 -0.203 RESID 11 (A): N 128.949 128.949 128.414 0.535 RESID 11 (A): HA 4.236 4.236 3.802 0.434 RESID 11 (A): CA 55.476 55.476 53.824 1.652 RESID 11 (A): CB 19.440 19.440 18.787 0.653 RESID 11 (A): H 9.105 9.105 8.612 0.493 RESID 12 (E): N 117.291 117.291 119.079 -1.788 RESID 12 (E): HA 4.474 4.474 3.987 0.487 RESID 12 (E): CA 57.724 57.724 58.669 -0.945 RESID 12 (E): CB 31.477 31.477 29.706 1.771 RESID 12 (E): H 8.023 8.023 8.108 -0.085 RESID 13 (K): N 116.096 116.096 115.562 0.534 RESID 13 (K): HA 4.277 4.277 4.125 0.152 RESID 13 (K): CA 57.285 57.285 56.456 0.829 RESID 13 (K): CB 34.493 34.493 33.373 1.120 RESID 13 (K): H 7.437 7.437 7.899 -0.462 RESID 14 (G): N 107.751 107.751 105.233 2.518 RESID 14 (G): CA 47.239 47.239 44.935 2.304 RESID 14 (G): H 8.185 8.185 7.403 0.782 RESID 15 (Y): N 112.589 112.589 118.689 -6.100 RESID 15 (Y): HA 4.936 4.936 5.734 -0.798 RESID 15 (Y): CA 56.020 56.020 56.047 -0.027 RESID 15 (Y): CB 43.074 43.074 42.120 0.954 RESID 15 (Y): H 6.666 6.666 7.720 -1.054 RESID 16 (G): N 105.623 105.623 105.805 -0.182 RESID 16 (G): CA 45.959 45.959 45.506 0.453 RESID 16 (G): H 8.022 8.022 8.809 -0.787 RESID 17 (F): N 115.128 115.128 117.058 -1.930 RESID 17 (F): HA 5.039 5.039 4.944 0.095 RESID 17 (F): CA 57.509 57.509 56.451 1.058 RESID 17 (F): CB 46.284 46.284 42.852 3.432 RESID 17 (F): H 7.810 7.810 7.923 -0.113 RESID 18 (I): N 121.714 121.714 122.369 -0.655 RESID 18 (I): HA 4.134 4.134 3.962 0.172 RESID 18 (I): CA 60.454 60.454 60.855 -0.401 RESID 18 (I): CB 42.821 42.821 38.958 3.863 RESID 18 (I): H 9.407 9.407 8.051 1.356 RESID 19 (Q): N 126.901 126.901 125.112 1.789 RESID 19 (Q): HA 4.155 4.155 4.769 -0.614 RESID 19 (Q): CA 60.293 60.293 53.612 6.681 RESID 19 (Q): CB 31.390 31.390 29.895 1.495 RESID 19 (Q): H 9.353 9.353 8.507 0.846 RESID 20 (Q): HA 4.717 4.717 4.342 0.375 RESID 21 (E): N 123.394 123.394 118.641 4.753 RESID 21 (E): HA 4.629 4.629 4.073 0.556 RESID 21 (E): CA 57.470 57.470 58.889 -1.419 RESID 21 (E): CB 31.380 31.380 29.509 1.871 RESID 21 (E): H 9.202 9.202 8.758 0.444 RESID 22 (E): N 117.042 117.042 118.253 -1.211 RESID 22 (E): HA 4.544 4.544 4.383 0.161 RESID 22 (E): CA 54.711 54.711 55.917 -1.206 RESID 22 (E): H 7.989 7.989 8.232 -0.243 RESID 23 (G): N 107.576 107.576 110.562 -2.986 RESID 23 (G): CA 46.685 46.685 44.825 1.859 RESID 23 (G): H 7.672 7.672 8.055 -0.383 RESID 24 (P): HA 4.134 4.134 4.451 -0.317 RESID 24 (P): CA 57.854 57.854 64.145 -6.291 RESID 24 (P): CB 34.042 34.042 32.745 1.297 RESID 25 (D): N 118.400 118.400 116.782 1.618 RESID 25 (D): HA 4.796 4.796 4.765 0.031 RESID 25 (D): CA 56.353 56.353 53.794 2.559 RESID 25 (D): CB 42.201 42.201 41.072 1.129 RESID 25 (D): H 7.974 7.974 8.252 -0.278 RESID 26 (V): N 121.011 121.011 120.950 0.061 RESID 26 (V): HA 4.302 4.302 4.567 -0.265 RESID 26 (V): CA 61.853 61.853 60.148 1.705 RESID 26 (V): CB 35.914 35.914 35.144 0.770 RESID 26 (V): H 9.319 9.319 8.301 1.018 RESID 27 (F): N 130.309 130.309 127.925 2.384 RESID 27 (F): HA 3.416 3.416 4.128 -0.712 RESID 27 (F): CA 59.329 59.329 55.334 3.995 RESID 27 (F): CB 41.293 41.293 40.673 0.620 RESID 27 (F): H 8.575 8.575 8.357 0.218 RESID 28 (V): N 124.445 124.445 124.274 0.171 RESID 28 (V): HA 4.365 4.365 4.542 -0.177 RESID 28 (V): CA 58.593 58.593 59.017 -0.424 RESID 28 (V): CB 34.902 34.902 35.472 -0.570 RESID 28 (V): H 7.785 7.785 8.295 -0.510 RESID 29 (H): N 127.048 127.048 122.878 4.170 RESID 29 (H): HA 4.585 4.585 5.388 -0.803 RESID 29 (H): CA 56.491 56.491 53.450 3.042 RESID 29 (H): CB 34.931 34.931 32.931 2.000 RESID 29 (H): H 8.538 8.538 8.024 0.514 RESID 30 (F): N 123.381 123.381 120.642 2.739 RESID 30 (F): HA 3.919 3.919 4.684 -0.765 RESID 30 (F): CA 60.871 60.871 60.957 -0.086 RESID 30 (F): CB 38.312 38.312 38.927 -0.615 RESID 30 (F): H 8.331 8.331 8.983 -0.652 RESID 31 (T): N 117.402 117.402 113.678 3.724 RESID 31 (T): HA 3.656 3.656 3.979 -0.323 RESID 31 (T): CA 60.891 60.891 62.094 -1.203 RESID 31 (T): CB 63.467 63.467 67.057 -3.590 RESID 31 (T): H 7.606 7.606 7.581 0.025 RESID 32 (A): N 124.423 124.423 122.865 1.558 RESID 32 (A): HA 4.391 4.391 4.552 -0.161 RESID 32 (A): CA 53.470 53.470 51.366 2.104 RESID 32 (A): CB 21.720 21.720 20.888 0.832 RESID 32 (A): H 8.045 8.045 8.040 0.005 RESID 33 (I): N 119.413 119.413 119.795 -0.382 RESID 33 (I): HA 3.882 3.882 4.058 -0.176 RESID 33 (I): CA 63.630 63.630 61.425 2.205 RESID 33 (I): CB 38.791 38.791 38.441 0.350 RESID 33 (I): H 7.471 7.471 7.293 0.178 RESID 34 (E): N 127.220 127.220 128.475 -1.255 RESID 34 (E): HA 4.306 4.306 4.507 -0.201 RESID 34 (E): CA 56.291 56.291 55.201 1.090 RESID 34 (E): CB 29.910 29.910 28.542 1.368 RESID 34 (E): H 8.973 8.973 8.260 0.713 RESID 35 (A): N 119.122 119.122 124.613 -5.491 RESID 35 (A): HA 4.622 4.622 4.570 0.052 RESID 35 (A): CA 54.150 54.150 51.014 3.136 RESID 35 (A): CB 19.827 19.827 21.126 -1.299 RESID 35 (A): H 7.557 7.557 7.506 0.051 RESID 36 (D): N 121.814 121.814 122.212 -0.398 RESID 36 (D): HA 4.575 4.575 4.698 -0.123 RESID 36 (D): CA 55.982 55.982 54.055 1.927 RESID 36 (D): CB 41.691 41.691 39.750 1.941 RESID 36 (D): H 8.582 8.582 8.664 -0.082 RESID 37 (G): N 109.101 109.101 110.024 -0.923 RESID 37 (G): CA 46.108 46.108 44.602 1.506 RESID 37 (G): H 8.297 8.297 7.809 0.488 RESID 38 (F): N 121.524 121.524 125.707 -4.183 RESID 38 (F): HA 4.050 4.050 4.419 -0.369 RESID 38 (F): CA 59.050 59.050 58.308 0.742 RESID 38 (F): CB 39.273 39.273 39.285 -0.012 RESID 38 (F): H 7.972 7.972 8.554 -0.582 RESID 40 (T): HA 3.776 3.776 4.179 -0.403 RESID 40 (T): CA 57.432 57.432 61.180 -3.748 RESID 40 (T): CB 64.914 64.914 70.282 -5.368 RESID 40 (T): H 7.370 7.370 8.151 -0.781 RESID 41 (L): N 119.141 119.141 122.197 -3.056 RESID 41 (L): HA 4.433 4.433 4.498 -0.065 RESID 41 (L): CA 53.621 53.621 53.120 0.501 RESID 41 (L): CB 46.674 46.674 44.209 2.465 RESID 41 (L): H 5.887 5.887 7.669 -1.782 RESID 42 (N): N 119.111 119.111 119.386 -0.275 RESID 42 (N): HA 4.948 4.948 4.942 0.006 RESID 42 (N): CA 53.539 53.539 52.409 1.130 RESID 42 (N): CB 43.818 43.818 41.182 2.636 RESID 42 (N): H 8.211 8.211 8.576 -0.365 RESID 43 (E): N 121.200 121.200 125.198 -3.998 RESID 43 (E): HA 3.559 3.559 3.972 -0.413 RESID 43 (E): CA 59.148 59.148 58.165 0.983 RESID 43 (E): CB 30.122 30.122 29.470 0.652 RESID 43 (E): H 8.662 8.662 9.065 -0.403 RESID 44 (G): N 114.013 114.013 115.769 -1.756 RESID 44 (G): CA 46.041 46.041 44.695 1.346 RESID 44 (G): H 9.091 9.091 8.612 0.479 RESID 45 (E): N 121.040 121.040 120.463 0.577 RESID 45 (E): HA 4.172 4.172 4.585 -0.413 RESID 45 (E): CA 57.353 57.353 54.205 3.148 RESID 45 (E): CB 31.022 31.022 32.249 -1.227 RESID 45 (E): H 7.760 7.760 7.927 -0.167 RESID 46 (H): N 126.336 126.336 120.108 6.228 RESID 46 (H): HA 5.013 5.013 4.668 0.345 RESID 46 (H): CA 57.532 57.532 56.118 1.414 RESID 46 (H): CB 33.691 33.691 30.648 3.043 RESID 46 (H): H 8.785 8.785 8.134 0.651 RESID 47 (V): N 115.822 115.822 114.832 0.990 RESID 47 (V): HA 5.355 5.355 4.856 0.499 RESID 47 (V): CA 59.702 59.702 61.054 -1.352 RESID 47 (V): CB 37.630 37.630 35.791 1.839 RESID 47 (V): H 8.605 8.605 8.846 -0.241 RESID 48 (E): N 114.820 114.820 124.954 -10.134 RESID 48 (E): HA 4.641 4.641 4.980 -0.339 RESID 48 (E): CA 56.694 56.694 54.805 1.889 RESID 48 (E): CB 26.902 26.902 32.149 -5.247 RESID 48 (E): H 9.124 9.124 8.385 0.739 RESID 49 (F): N 117.334 117.334 123.321 -5.987 RESID 49 (F): HA 5.227 5.227 5.645 -0.418 RESID 49 (F): CA 57.340 57.340 54.534 2.806 RESID 49 (F): CB 41.130 41.130 42.508 -1.378 RESID 49 (F): H 8.663 8.663 8.720 -0.057 RESID 50 (E): N 110.733 110.733 122.131 -11.398 RESID 50 (E): HA 5.062 5.062 4.727 0.335 RESID 50 (E): CA 60.980 60.980 54.725 6.255 RESID 50 (E): CB 31.200 31.200 31.027 0.173 RESID 50 (E): H 8.979 8.979 8.493 0.486 RESID 51 (V): N 121.323 121.323 120.354 0.969 RESID 51 (V): HA 4.698 4.698 4.723 -0.025 RESID 51 (V): CA 62.093 62.093 62.576 -0.483 RESID 51 (V): CB 39.642 39.642 32.111 7.532 RESID 51 (V): H 8.694 8.694 8.380 0.314 RESID 52 (E): N 127.810 127.810 128.966 -1.156 RESID 52 (E): HA 4.678 4.678 4.954 -0.276 RESID 52 (E): CA 54.882 54.882 52.759 2.123 RESID 52 (E): CB 32.361 32.361 32.471 -0.110 RESID 52 (E): H 9.189 9.189 8.243 0.946 RESID 54 (G): H 9.310 9.310 8.675 0.635 RESID 55 (R): N 118.520 118.520 120.517 -1.997 RESID 55 (R): HA 4.520 4.520 4.508 0.012 RESID 55 (R): CA 58.981 58.981 55.900 3.081 RESID 55 (R): CB 34.244 34.244 33.370 0.875 RESID 55 (R): H 8.772 8.772 8.032 0.740 RESID 56 (G): N 112.512 112.512 106.951 5.561 RESID 56 (G): CA 45.291 45.291 44.130 1.161 RESID 56 (G): H 7.742 7.742 7.662 0.080 RESID 57 (G): N 123.924 123.924 109.676 14.248 RESID 57 (G): CA 45.523 45.523 47.393 -1.870 RESID 57 (G): H 8.634 8.634 8.492 0.142 RESID 58 (K): N 115.021 115.021 118.756 -3.735 RESID 58 (K): HA 4.338 4.338 4.437 -0.099 RESID 58 (K): CA 56.073 56.073 56.661 -0.588 RESID 58 (K): CB 32.932 32.932 32.990 -0.058 RESID 58 (K): H 8.417 8.417 8.069 0.348 RESID 59 (G): N 108.720 108.720 106.609 2.111 RESID 59 (G): CA 45.092 45.092 44.928 0.164 RESID 59 (G): H 7.423 7.423 7.643 -0.220 RESID 60 (P): HA 4.871 4.871 4.916 -0.045 RESID 60 (P): CA 63.188 63.188 62.635 0.553 RESID 60 (P): CB 32.890 32.890 31.178 1.712 RESID 61 (Q): N 125.701 125.701 125.357 0.344 RESID 61 (Q): HA 5.180 5.180 5.037 0.143 RESID 61 (Q): CA 51.872 51.872 53.255 -1.383 RESID 61 (Q): CB 23.253 23.253 32.634 -9.381 RESID 61 (Q): H 8.794 8.794 8.084 0.710 RESID 62 (A): N 122.421 122.421 126.595 -4.174 RESID 62 (A): HA 5.049 5.049 4.484 0.565 RESID 62 (A): CA 51.941 51.941 51.917 0.024 RESID 62 (A): CB 20.920 20.920 17.154 3.765 RESID 62 (A): H 8.898 8.898 8.517 0.381 RESID 63 (K): N 109.000 109.000 119.712 -10.712 RESID 63 (K): HA 4.612 4.612 3.942 0.670 RESID 63 (K): CA 54.221 54.221 58.259 -4.038 RESID 63 (K): H 9.279 9.279 8.143 1.136 RESID 64 (K): N 116.512 116.512 118.536 -2.024 RESID 64 (K): HA 4.129 4.129 4.462 -0.333 RESID 64 (K): CA 55.271 55.271 55.147 0.124 RESID 64 (K): CB 38.800 38.800 34.038 4.762 RESID 64 (K): H 9.248 9.248 7.477 1.771 RESID 65 (V): N 118.120 118.120 124.274 -6.154 RESID 65 (V): HA 4.648 4.648 5.243 -0.595 RESID 65 (V): CA 64.231 64.231 59.913 4.318 RESID 65 (V): CB 32.272 32.272 35.180 -2.908 RESID 65 (V): H 8.162 8.162 8.023 0.139 RESID 66 (R): N 120.932 120.932 124.524 -3.592 RESID 66 (R): HA 4.763 4.763 4.807 -0.044 RESID 66 (R): CA 60.393 60.393 53.928 6.465 RESID 66 (R): CB 32.512 32.512 35.056 -2.544 RESID 66 (R): H 9.023 9.023 9.059 -0.036 RESID 67 (R): N 119.710 119.710 123.282 -3.572 RESID 67 (R): HA 4.627 4.627 4.247 0.380 RESID 67 (R): CA 60.391 60.391 57.057 3.333 RESID 67 (R): CB 34.533 34.533 30.728 3.805 RESID 67 (R): H 8.798 8.798 8.688 0.110 N HA C CA CB H RESID 3 (K): -12.475 0.844 ----- 5.618 -3.473 -0.743 RESID 4 (G): -1.397 ----- ----- 1.371 ----- 0.197 RESID 5 (T): 5.399 0.096 ----- -1.640 2.599 0.061 RESID 6 (V): 4.579 -0.441 ----- 4.428 -1.092 0.440 RESID 7 (K): -24.916 -0.311 ----- 2.109 0.041 0.964 RESID 8 (W): -6.486 -0.155 ----- 0.008 0.959 0.099 RESID 9 (F): -4.917 -0.713 ----- 3.696 2.073 0.667 RESID 10 (N): 1.125 0.292 ----- -0.509 0.617 -0.203 RESID 11 (A): 0.535 0.434 ----- 1.652 0.653 0.493 RESID 12 (E): -1.788 0.487 ----- -0.945 1.771 -0.085 RESID 13 (K): 0.534 0.152 ----- 0.829 1.120 -0.462 RESID 14 (G): 2.518 ----- ----- 2.304 ----- 0.782 RESID 15 (Y): -6.100 -0.798 ----- -0.027 0.954 -1.054 RESID 16 (G): -0.182 ----- ----- 0.453 ----- -0.787 RESID 17 (F): -1.930 0.095 ----- 1.058 3.432 -0.113 RESID 18 (I): -0.655 0.172 ----- -0.401 3.863 1.356 RESID 19 (Q): 1.789 -0.614 ----- 6.681 1.495 0.846 RESID 20 (Q): ----- 0.375 ----- ----- ----- ----- RESID 21 (E): 4.753 0.556 ----- -1.419 1.871 0.444 RESID 22 (E): -1.211 0.161 ----- -1.206 ----- -0.243 RESID 23 (G): -2.986 ----- ----- 1.859 ----- -0.383 RESID 24 (P): ----- -0.317 ----- -6.291 1.297 ----- RESID 25 (D): 1.618 0.031 ----- 2.559 1.129 -0.278 RESID 26 (V): 0.061 -0.265 ----- 1.705 0.770 1.018 RESID 27 (F): 2.384 -0.712 ----- 3.995 0.620 0.218 RESID 28 (V): 0.171 -0.177 ----- -0.424 -0.570 -0.510 RESID 29 (H): 4.170 -0.803 ----- 3.042 2.000 0.514 RESID 30 (F): 2.739 -0.765 ----- -0.086 -0.615 -0.652 RESID 31 (T): 3.724 -0.323 ----- -1.203 -3.590 0.025 RESID 32 (A): 1.558 -0.161 ----- 2.104 0.832 0.005 RESID 33 (I): -0.382 -0.176 ----- 2.205 0.350 0.178 RESID 34 (E): -1.255 -0.201 ----- 1.090 1.368 0.713 RESID 35 (A): -5.491 0.052 ----- 3.136 -1.299 0.051 RESID 36 (D): -0.398 -0.123 ----- 1.927 1.941 -0.082 RESID 37 (G): -0.923 ----- ----- 1.506 ----- 0.488 RESID 38 (F): -4.183 -0.369 ----- 0.742 -0.012 -0.582 RESID 40 (T): ----- -0.403 ----- -3.748 -5.368 -0.781 RESID 41 (L): -3.056 -0.065 ----- 0.501 2.465 -1.782 RESID 42 (N): -0.275 0.006 ----- 1.130 2.636 -0.365 RESID 43 (E): -3.998 -0.413 ----- 0.983 0.652 -0.403 RESID 44 (G): -1.756 ----- ----- 1.346 ----- 0.479 RESID 45 (E): 0.577 -0.413 ----- 3.148 -1.227 -0.167 RESID 46 (H): 6.228 0.345 ----- 1.414 3.043 0.651 RESID 47 (V): 0.990 0.499 ----- -1.352 1.839 -0.241 RESID 48 (E): -10.134 -0.339 ----- 1.889 -5.247 0.739 RESID 49 (F): -5.987 -0.418 ----- 2.806 -1.378 -0.057 RESID 50 (E): -11.398 0.335 ----- 6.255 0.173 0.486 RESID 51 (V): 0.969 -0.025 ----- -0.483 7.532 0.314 RESID 52 (E): -1.156 -0.276 ----- 2.123 -0.110 0.946 RESID 54 (G): ----- ----- ----- ----- ----- 0.635 RESID 55 (R): -1.997 0.012 ----- 3.081 0.875 0.740 RESID 56 (G): 5.561 ----- ----- 1.161 ----- 0.080 RESID 57 (G): 14.248 ----- ----- -1.870 ----- 0.142 RESID 58 (K): -3.735 -0.099 ----- -0.588 -0.058 0.348 RESID 59 (G): 2.111 ----- ----- 0.164 ----- -0.220 RESID 60 (P): ----- -0.045 ----- 0.553 1.712 ----- RESID 61 (Q): 0.344 0.143 ----- -1.383 -9.381 0.710 RESID 62 (A): -4.174 0.565 ----- 0.024 3.765 0.381 RESID 63 (K): -10.712 0.670 ----- -4.038 ----- 1.136 RESID 64 (K): -2.024 -0.333 ----- 0.124 4.762 1.771 RESID 65 (V): -6.154 -0.595 ----- 4.318 -2.908 0.139 RESID 66 (R): -3.592 -0.044 ----- 6.465 -2.544 -0.036 RESID 67 (R): -3.572 0.380 ----- 3.333 3.805 0.110 DATA CS_STAT_INFO N RMS: 5.649 ppm Count: 59 Average Difference: 1.369 +/- 5.528 ppm DATA CS_STAT_INFO HA RMS: 0.535 ppm Count: 74 Average Difference: -0.002 +/- 0.539 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.640 ppm Count: 62 Average Difference: -1.127 +/- 2.406 ppm DATA CS_STAT_INFO CB RMS: 2.783 ppm Count: 51 Average Difference: -0.494 +/- 2.765 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 61 Average Difference: -0.157 +/- 0.616 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 119.760 3.240 RESID 2 (K): HA 4.582 4.582 4.642 -0.060 RESID 2 (K): CA 54.395 54.395 53.817 0.578 RESID 2 (K): CB 34.710 34.710 37.061 -2.351 RESID 2 (K): H 8.628 8.628 8.333 0.295 RESID 3 (K): N 107.200 107.200 119.087 -11.887 RESID 3 (K): HA 5.443 5.443 4.524 0.919 RESID 3 (K): CA 60.714 60.714 55.056 5.658 RESID 3 (K): CB 32.400 32.400 35.842 -3.442 RESID 3 (K): H 7.657 7.657 8.394 -0.737 RESID 4 (G): N 108.916 108.916 110.321 -1.405 RESID 4 (G): CA 47.085 47.085 45.706 1.379 RESID 4 (G): H 8.951 8.951 8.705 0.246 RESID 5 (T): N 119.459 119.459 114.103 5.356 RESID 5 (T): HA 5.063 5.063 4.953 0.110 RESID 5 (T): CA 59.310 59.310 60.591 -1.281 RESID 5 (T): CB 72.727 72.727 70.111 2.616 RESID 5 (T): H 8.199 8.199 8.128 0.071 RESID 6 (V): N 126.647 126.647 121.642 5.005 RESID 6 (V): HA 3.530 3.530 4.056 -0.526 RESID 6 (V): CA 65.690 65.690 60.794 4.896 RESID 6 (V): CB 32.288 32.288 33.954 -1.666 RESID 6 (V): H 8.818 8.818 8.440 0.378 RESID 7 (K): N 104.469 104.469 129.166 -24.697 RESID 7 (K): HA 4.151 4.151 4.502 -0.351 RESID 7 (K): CA 59.757 59.757 56.974 2.783 RESID 7 (K): CB 34.977 34.977 35.107 -0.130 RESID 7 (K): H 9.139 9.139 8.163 0.976 RESID 8 (W): N 110.745 110.745 118.071 -7.326 RESID 8 (W): HA 4.580 4.580 4.739 -0.159 RESID 8 (W): CA 57.229 57.229 57.139 0.090 RESID 8 (W): CB 31.583 31.583 30.882 0.701 RESID 8 (W): H 7.427 7.427 7.292 0.135 RESID 9 (F): N 120.922 120.922 125.853 -4.931 RESID 9 (F): HA 4.149 4.149 4.917 -0.768 RESID 9 (F): CA 60.381 60.381 56.819 3.562 RESID 9 (F): CB 42.933 42.933 40.725 2.208 RESID 9 (F): H 9.247 9.247 8.527 0.720 RESID 10 (N): N 127.119 127.119 125.904 1.215 RESID 10 (N): HA 4.949 4.949 4.656 0.293 RESID 10 (N): CA 52.520 52.520 52.996 -0.476 RESID 10 (N): CB 39.990 39.990 38.933 1.057 RESID 10 (N): H 8.171 8.171 8.344 -0.173 RESID 11 (A): N 128.949 128.949 128.172 0.777 RESID 11 (A): HA 4.236 4.236 3.878 0.358 RESID 11 (A): CA 55.476 55.476 53.934 1.542 RESID 11 (A): CB 19.440 19.440 18.504 0.936 RESID 11 (A): H 9.105 9.105 8.660 0.445 RESID 12 (E): N 117.291 117.291 119.062 -1.771 RESID 12 (E): HA 4.474 4.474 3.993 0.481 RESID 12 (E): CA 57.724 57.724 58.515 -0.791 RESID 12 (E): CB 31.477 31.477 28.887 2.590 RESID 12 (E): H 8.023 8.023 8.552 -0.529 RESID 13 (K): N 116.096 116.096 116.520 -0.424 RESID 13 (K): HA 4.277 4.277 4.152 0.125 RESID 13 (K): CA 57.285 57.285 56.120 1.165 RESID 13 (K): CB 34.493 34.493 32.726 1.767 RESID 13 (K): H 7.437 7.437 7.881 -0.444 RESID 14 (G): N 107.751 107.751 107.054 0.697 RESID 14 (G): CA 47.239 47.239 44.673 2.566 RESID 14 (G): H 8.185 8.185 7.394 0.791 RESID 15 (Y): N 112.589 112.589 118.639 -6.050 RESID 15 (Y): HA 4.936 4.936 5.741 -0.805 RESID 15 (Y): CA 56.020 56.020 55.811 0.209 RESID 15 (Y): CB 43.074 43.074 41.996 1.078 RESID 15 (Y): H 6.666 6.666 7.584 -0.918 RESID 16 (G): N 105.623 105.623 105.775 -0.152 RESID 16 (G): CA 45.959 45.959 45.525 0.434 RESID 16 (G): H 8.022 8.022 8.820 -0.798 RESID 17 (F): N 115.128 115.128 117.384 -2.256 RESID 17 (F): HA 5.039 5.039 5.011 0.028 RESID 17 (F): CA 57.509 57.509 56.515 0.994 RESID 17 (F): CB 46.284 46.284 42.672 3.612 RESID 17 (F): H 7.810 7.810 7.794 0.016 RESID 18 (I): N 121.714 121.714 122.388 -0.674 RESID 18 (I): HA 4.134 4.134 4.013 0.121 RESID 18 (I): CA 60.454 60.454 60.672 -0.218 RESID 18 (I): CB 42.821 42.821 39.157 3.664 RESID 18 (I): H 9.407 9.407 7.964 1.443 RESID 19 (Q): N 126.901 126.901 122.693 4.208 RESID 19 (Q): HA 4.155 4.155 4.707 -0.552 RESID 19 (Q): CA 60.293 60.293 53.391 6.902 RESID 19 (Q): CB 31.390 31.390 30.028 1.362 RESID 19 (Q): H 9.353 9.353 8.349 1.004 RESID 20 (Q): HA 4.717 4.717 4.401 0.316 RESID 21 (E): N 123.394 123.394 118.835 4.559 RESID 21 (E): HA 4.629 4.629 4.116 0.513 RESID 21 (E): CA 57.470 57.470 58.993 -1.523 RESID 21 (E): CB 31.380 31.380 29.471 1.909 RESID 21 (E): H 9.202 9.202 8.786 0.416 RESID 22 (E): N 117.042 117.042 118.150 -1.108 RESID 22 (E): HA 4.544 4.544 4.388 0.156 RESID 22 (E): CA 54.711 54.711 55.852 -1.141 RESID 22 (E): H 7.989 7.989 8.239 -0.250 RESID 23 (G): N 107.576 107.576 111.330 -3.754 RESID 23 (G): CA 46.685 46.685 45.103 1.582 RESID 23 (G): H 7.672 7.672 8.071 -0.399 RESID 24 (P): HA 4.134 4.134 4.419 -0.285 RESID 24 (P): CA 57.854 57.854 63.470 -5.616 RESID 24 (P): CB 34.042 34.042 32.916 1.126 RESID 25 (D): N 118.400 118.400 118.593 -0.193 RESID 25 (D): HA 4.796 4.796 4.747 0.049 RESID 25 (D): CA 56.353 56.353 54.389 1.964 RESID 25 (D): CB 42.201 42.201 41.810 0.391 RESID 25 (D): H 7.974 7.974 8.340 -0.366 RESID 26 (V): N 121.011 121.011 122.071 -1.060 RESID 26 (V): HA 4.302 4.302 4.419 -0.117 RESID 26 (V): CA 61.853 61.853 60.342 1.511 RESID 26 (V): CB 35.914 35.914 34.365 1.549 RESID 26 (V): H 9.319 9.319 8.162 1.157 RESID 27 (F): N 130.309 130.309 127.517 2.792 RESID 27 (F): HA 3.416 3.416 4.052 -0.636 RESID 27 (F): CA 59.329 59.329 55.429 3.900 RESID 27 (F): CB 41.293 41.293 40.443 0.850 RESID 27 (F): H 8.575 8.575 8.251 0.324 RESID 28 (V): N 124.445 124.445 124.158 0.287 RESID 28 (V): HA 4.365 4.365 4.559 -0.194 RESID 28 (V): CA 58.593 58.593 59.065 -0.472 RESID 28 (V): CB 34.902 34.902 35.586 -0.684 RESID 28 (V): H 7.785 7.785 8.362 -0.577 RESID 29 (H): N 127.048 127.048 122.667 4.381 RESID 29 (H): HA 4.585 4.585 5.397 -0.812 RESID 29 (H): CA 56.491 56.491 53.447 3.044 RESID 29 (H): CB 34.931 34.931 33.233 1.698 RESID 29 (H): H 8.538 8.538 8.044 0.494 RESID 30 (F): N 123.381 123.381 120.783 2.598 RESID 30 (F): HA 3.919 3.919 4.693 -0.774 RESID 30 (F): CA 60.871 60.871 60.462 0.409 RESID 30 (F): CB 38.312 38.312 38.928 -0.616 RESID 30 (F): H 8.331 8.331 9.130 -0.799 RESID 31 (T): N 117.402 117.402 113.314 4.088 RESID 31 (T): HA 3.656 3.656 3.881 -0.225 RESID 31 (T): CA 60.891 60.891 60.857 0.034 RESID 31 (T): CB 63.467 63.467 67.174 -3.707 RESID 31 (T): H 7.606 7.606 8.031 -0.425 RESID 32 (A): N 124.423 124.423 122.606 1.817 RESID 32 (A): HA 4.391 4.391 4.637 -0.246 RESID 32 (A): CA 53.470 53.470 50.989 2.481 RESID 32 (A): CB 21.720 21.720 20.480 1.240 RESID 32 (A): H 8.045 8.045 7.866 0.179 RESID 33 (I): N 119.413 119.413 119.865 -0.452 RESID 33 (I): HA 3.882 3.882 4.076 -0.194 RESID 33 (I): CA 63.630 63.630 61.694 1.936 RESID 33 (I): CB 38.791 38.791 38.535 0.256 RESID 33 (I): H 7.471 7.471 7.310 0.161 RESID 34 (E): N 127.220 127.220 127.981 -0.761 RESID 34 (E): HA 4.306 4.306 4.612 -0.306 RESID 34 (E): CA 56.291 56.291 55.217 1.075 RESID 34 (E): CB 29.910 29.910 29.224 0.686 RESID 34 (E): H 8.973 8.973 8.326 0.647 RESID 35 (A): N 119.122 119.122 124.743 -5.621 RESID 35 (A): HA 4.622 4.622 4.565 0.057 RESID 35 (A): CA 54.150 54.150 51.381 2.769 RESID 35 (A): CB 19.827 19.827 20.837 -1.010 RESID 35 (A): H 7.557 7.557 7.980 -0.423 RESID 36 (D): N 121.814 121.814 120.696 1.118 RESID 36 (D): HA 4.575 4.575 4.771 -0.196 RESID 36 (D): CA 55.982 55.982 53.599 2.383 RESID 36 (D): CB 41.691 41.691 40.799 0.892 RESID 36 (D): H 8.582 8.582 8.562 0.020 RESID 37 (G): N 109.101 109.101 111.628 -2.527 RESID 37 (G): CA 46.108 46.108 44.457 1.651 RESID 37 (G): H 8.297 8.297 8.183 0.114 RESID 38 (F): N 121.524 121.524 125.535 -4.011 RESID 38 (F): HA 4.050 4.050 4.472 -0.422 RESID 38 (F): CA 59.050 59.050 57.413 1.637 RESID 38 (F): CB 39.273 39.273 39.024 0.249 RESID 38 (F): H 7.972 7.972 8.193 -0.221 RESID 40 (T): HA 3.776 3.776 4.371 -0.595 RESID 40 (T): CA 57.432 57.432 61.262 -3.830 RESID 40 (T): CB 64.914 64.914 70.829 -5.915 RESID 40 (T): H 7.370 7.370 7.931 -0.561 RESID 41 (L): N 119.141 119.141 121.412 -2.271 RESID 41 (L): HA 4.433 4.433 4.437 -0.004 RESID 41 (L): CA 53.621 53.621 53.727 -0.106 RESID 41 (L): CB 46.674 46.674 45.025 1.649 RESID 41 (L): H 5.887 5.887 7.811 -1.924 RESID 42 (N): N 119.111 119.111 118.910 0.201 RESID 42 (N): HA 4.948 4.948 4.925 0.023 RESID 42 (N): CA 53.539 53.539 52.377 1.162 RESID 42 (N): CB 43.818 43.818 40.595 3.223 RESID 42 (N): H 8.211 8.211 8.379 -0.168 RESID 43 (E): N 121.200 121.200 125.195 -3.995 RESID 43 (E): HA 3.559 3.559 4.010 -0.451 RESID 43 (E): CA 59.148 59.148 58.392 0.756 RESID 43 (E): CB 30.122 30.122 29.584 0.538 RESID 43 (E): H 8.662 8.662 9.036 -0.374 RESID 44 (G): N 114.013 114.013 115.621 -1.608 RESID 44 (G): CA 46.041 46.041 44.847 1.194 RESID 44 (G): H 9.091 9.091 8.755 0.336 RESID 45 (E): N 121.040 121.040 120.474 0.566 RESID 45 (E): HA 4.172 4.172 4.578 -0.406 RESID 45 (E): CA 57.353 57.353 54.286 3.067 RESID 45 (E): CB 31.022 31.022 32.133 -1.111 RESID 45 (E): H 7.760 7.760 7.837 -0.077 RESID 46 (H): N 126.336 126.336 120.714 5.622 RESID 46 (H): HA 5.013 5.013 4.660 0.353 RESID 46 (H): CA 57.532 57.532 56.099 1.433 RESID 46 (H): CB 33.691 33.691 30.529 3.162 RESID 46 (H): H 8.785 8.785 8.233 0.552 RESID 47 (V): N 115.822 115.822 115.615 0.207 RESID 47 (V): HA 5.355 5.355 4.866 0.489 RESID 47 (V): CA 59.702 59.702 59.888 -0.186 RESID 47 (V): CB 37.630 37.630 35.095 2.535 RESID 47 (V): H 8.605 8.605 8.781 -0.176 RESID 48 (E): N 114.820 114.820 125.179 -10.359 RESID 48 (E): HA 4.641 4.641 4.784 -0.143 RESID 48 (E): CA 56.694 56.694 54.882 1.812 RESID 48 (E): CB 26.902 26.902 31.686 -4.785 RESID 48 (E): H 9.124 9.124 8.329 0.795 RESID 49 (F): N 117.334 117.334 123.488 -6.154 RESID 49 (F): HA 5.227 5.227 5.576 -0.349 RESID 49 (F): CA 57.340 57.340 54.638 2.702 RESID 49 (F): CB 41.130 41.130 42.217 -1.087 RESID 49 (F): H 8.663 8.663 8.597 0.066 RESID 50 (E): N 110.733 110.733 122.439 -11.706 RESID 50 (E): HA 5.062 5.062 4.694 0.368 RESID 50 (E): CA 60.980 60.980 54.844 6.136 RESID 50 (E): CB 31.200 31.200 31.030 0.170 RESID 50 (E): H 8.979 8.979 8.524 0.455 RESID 51 (V): N 121.323 121.323 121.016 0.307 RESID 51 (V): HA 4.698 4.698 4.619 0.079 RESID 51 (V): CA 62.093 62.093 62.081 0.012 RESID 51 (V): CB 39.642 39.642 31.774 7.867 RESID 51 (V): H 8.694 8.694 8.425 0.269 RESID 52 (E): N 127.810 127.810 129.213 -1.403 RESID 52 (E): HA 4.678 4.678 4.933 -0.255 RESID 52 (E): CA 54.882 54.882 52.718 2.164 RESID 52 (E): CB 32.361 32.361 32.098 0.263 RESID 52 (E): H 9.189 9.189 8.273 0.916 RESID 54 (G): H 9.310 9.310 8.617 0.693 RESID 55 (R): N 118.520 118.520 120.061 -1.541 RESID 55 (R): HA 4.520 4.520 4.444 0.076 RESID 55 (R): CA 58.981 58.981 55.667 3.314 RESID 55 (R): CB 34.244 34.244 33.400 0.844 RESID 55 (R): H 8.772 8.772 8.135 0.637 RESID 56 (G): N 112.512 112.512 107.032 5.480 RESID 56 (G): CA 45.291 45.291 44.023 1.268 RESID 56 (G): H 7.742 7.742 7.667 0.075 RESID 57 (G): N 123.924 123.924 109.376 14.548 RESID 57 (G): CA 45.523 45.523 47.278 -1.755 RESID 57 (G): H 8.634 8.634 8.358 0.276 RESID 58 (K): N 115.021 115.021 120.345 -5.324 RESID 58 (K): HA 4.338 4.338 4.574 -0.236 RESID 58 (K): CA 56.073 56.073 56.352 -0.279 RESID 58 (K): CB 32.932 32.932 33.176 -0.244 RESID 58 (K): H 8.417 8.417 8.252 0.165 RESID 59 (G): N 108.720 108.720 106.439 2.281 RESID 59 (G): CA 45.092 45.092 45.266 -0.174 RESID 59 (G): H 7.423 7.423 7.842 -0.419 RESID 60 (P): HA 4.871 4.871 4.893 -0.022 RESID 60 (P): CA 63.188 63.188 62.646 0.542 RESID 60 (P): CB 32.890 32.890 31.125 1.765 RESID 61 (Q): N 125.701 125.701 125.261 0.440 RESID 61 (Q): HA 5.180 5.180 4.965 0.215 RESID 61 (Q): CA 51.872 51.872 53.355 -1.483 RESID 61 (Q): CB 23.253 23.253 32.660 -9.407 RESID 61 (Q): H 8.794 8.794 8.072 0.722 RESID 62 (A): N 122.421 122.421 127.115 -4.694 RESID 62 (A): HA 5.049 5.049 4.479 0.570 RESID 62 (A): CA 51.941 51.941 52.025 -0.083 RESID 62 (A): CB 20.920 20.920 17.089 3.831 RESID 62 (A): H 8.898 8.898 8.609 0.289 RESID 63 (K): N 109.000 109.000 119.479 -10.479 RESID 63 (K): HA 4.612 4.612 3.927 0.685 RESID 63 (K): CA 54.221 54.221 58.810 -4.589 RESID 63 (K): H 9.279 9.279 8.035 1.244 RESID 64 (K): N 116.512 116.512 119.235 -2.723 RESID 64 (K): HA 4.129 4.129 4.432 -0.303 RESID 64 (K): CA 55.271 55.271 55.343 -0.072 RESID 64 (K): CB 38.800 38.800 34.205 4.595 RESID 64 (K): H 9.248 9.248 7.445 1.803 RESID 65 (V): N 118.120 118.120 124.943 -6.823 RESID 65 (V): HA 4.648 4.648 5.276 -0.628 RESID 65 (V): CA 64.231 64.231 59.836 4.395 RESID 65 (V): CB 32.272 32.272 35.173 -2.901 RESID 65 (V): H 8.162 8.162 8.061 0.101 RESID 66 (R): N 120.932 120.932 124.145 -3.213 RESID 66 (R): HA 4.763 4.763 4.788 -0.025 RESID 66 (R): CA 60.393 60.393 53.932 6.461 RESID 66 (R): CB 32.512 32.512 34.639 -2.127 RESID 66 (R): H 9.023 9.023 8.935 0.088 RESID 67 (R): N 119.710 119.710 123.977 -4.267 RESID 67 (R): HA 4.627 4.627 4.294 0.333 RESID 67 (R): CA 60.391 60.391 56.457 3.934 RESID 67 (R): CB 34.533 34.533 30.411 4.122 RESID 67 (R): H 8.798 8.798 8.613 0.185 N HA C CA CB H RESID 3 (K): -11.887 0.919 ----- 5.658 -3.442 -0.737 RESID 4 (G): -1.405 ----- ----- 1.379 ----- 0.246 RESID 5 (T): 5.356 0.110 ----- -1.281 2.616 0.071 RESID 6 (V): 5.005 -0.526 ----- 4.896 -1.666 0.378 RESID 7 (K): -24.697 -0.351 ----- 2.783 -0.130 0.976 RESID 8 (W): -7.326 -0.159 ----- 0.090 0.701 0.135 RESID 9 (F): -4.931 -0.768 ----- 3.562 2.208 0.720 RESID 10 (N): 1.215 0.293 ----- -0.476 1.057 -0.173 RESID 11 (A): 0.777 0.358 ----- 1.542 0.936 0.445 RESID 12 (E): -1.771 0.481 ----- -0.791 2.590 -0.529 RESID 13 (K): -0.424 0.125 ----- 1.165 1.767 -0.444 RESID 14 (G): 0.697 ----- ----- 2.566 ----- 0.791 RESID 15 (Y): -6.050 -0.805 ----- 0.209 1.078 -0.918 RESID 16 (G): -0.152 ----- ----- 0.434 ----- -0.798 RESID 17 (F): -2.256 0.028 ----- 0.994 3.612 0.016 RESID 18 (I): -0.674 0.121 ----- -0.218 3.664 1.443 RESID 19 (Q): 4.208 -0.552 ----- 6.902 1.362 1.004 RESID 20 (Q): ----- 0.316 ----- ----- ----- ----- RESID 21 (E): 4.559 0.513 ----- -1.523 1.909 0.416 RESID 22 (E): -1.108 0.156 ----- -1.141 ----- -0.250 RESID 23 (G): -3.754 ----- ----- 1.582 ----- -0.399 RESID 24 (P): ----- -0.285 ----- -5.616 1.126 ----- RESID 25 (D): -0.193 0.049 ----- 1.964 0.391 -0.366 RESID 26 (V): -1.060 -0.117 ----- 1.511 1.549 1.157 RESID 27 (F): 2.792 -0.636 ----- 3.900 0.850 0.324 RESID 28 (V): 0.287 -0.194 ----- -0.472 -0.684 -0.577 RESID 29 (H): 4.381 -0.812 ----- 3.044 1.698 0.494 RESID 30 (F): 2.598 -0.774 ----- 0.409 -0.616 -0.799 RESID 31 (T): 4.088 -0.225 ----- 0.034 -3.707 -0.425 RESID 32 (A): 1.817 -0.246 ----- 2.481 1.240 0.179 RESID 33 (I): -0.452 -0.194 ----- 1.936 0.256 0.161 RESID 34 (E): -0.761 -0.306 ----- 1.075 0.686 0.647 RESID 35 (A): -5.621 0.057 ----- 2.769 -1.010 -0.423 RESID 36 (D): 1.118 -0.196 ----- 2.383 0.892 0.020 RESID 37 (G): -2.527 ----- ----- 1.651 ----- 0.114 RESID 38 (F): -4.011 -0.422 ----- 1.637 0.249 -0.221 RESID 40 (T): ----- -0.595 ----- -3.830 -5.915 -0.561 RESID 41 (L): -2.271 -0.004 ----- -0.106 1.649 -1.924 RESID 42 (N): 0.201 0.023 ----- 1.162 3.223 -0.168 RESID 43 (E): -3.995 -0.451 ----- 0.756 0.538 -0.374 RESID 44 (G): -1.608 ----- ----- 1.194 ----- 0.336 RESID 45 (E): 0.566 -0.406 ----- 3.067 -1.111 -0.077 RESID 46 (H): 5.622 0.353 ----- 1.433 3.162 0.552 RESID 47 (V): 0.207 0.489 ----- -0.186 2.535 -0.176 RESID 48 (E): -10.359 -0.143 ----- 1.812 -4.785 0.795 RESID 49 (F): -6.154 -0.349 ----- 2.702 -1.087 0.066 RESID 50 (E): -11.706 0.368 ----- 6.136 0.170 0.455 RESID 51 (V): 0.307 0.079 ----- 0.012 7.867 0.269 RESID 52 (E): -1.403 -0.255 ----- 2.164 0.263 0.916 RESID 54 (G): ----- ----- ----- ----- ----- 0.693 RESID 55 (R): -1.541 0.076 ----- 3.314 0.844 0.637 RESID 56 (G): 5.480 ----- ----- 1.268 ----- 0.075 RESID 57 (G): 14.548 ----- ----- -1.755 ----- 0.276 RESID 58 (K): -5.324 -0.236 ----- -0.279 -0.244 0.165 RESID 59 (G): 2.281 ----- ----- -0.174 ----- -0.419 RESID 60 (P): ----- -0.022 ----- 0.542 1.765 ----- RESID 61 (Q): 0.440 0.215 ----- -1.483 -9.407 0.722 RESID 62 (A): -4.694 0.570 ----- -0.083 3.831 0.289 RESID 63 (K): -10.479 0.685 ----- -4.589 ----- 1.244 RESID 64 (K): -2.723 -0.303 ----- -0.072 4.595 1.803 RESID 65 (V): -6.823 -0.628 ----- 4.395 -2.901 0.101 RESID 66 (R): -3.213 -0.025 ----- 6.461 -2.127 0.088 RESID 67 (R): -4.267 0.333 ----- 3.934 4.122 0.185 DATA CS_STAT_INFO N RMS: 5.735 ppm Count: 59 Average Difference: 1.455 +/- 5.595 ppm DATA CS_STAT_INFO HA RMS: 0.540 ppm Count: 74 Average Difference: -0.012 +/- 0.543 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.655 ppm Count: 62 Average Difference: -1.216 +/- 2.380 ppm DATA CS_STAT_INFO CB RMS: 2.847 ppm Count: 51 Average Difference: -0.506 +/- 2.830 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 61 Average Difference: -0.147 +/- 0.633 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 120.608 2.392 RESID 2 (K): HA 4.582 4.582 4.551 0.031 RESID 2 (K): CA 54.395 54.395 53.473 0.922 RESID 2 (K): CB 34.710 34.710 35.848 -1.138 RESID 2 (K): H 8.628 8.628 8.486 0.142 RESID 3 (K): N 107.200 107.200 119.237 -12.037 RESID 3 (K): HA 5.443 5.443 4.731 0.712 RESID 3 (K): CA 60.714 60.714 55.084 5.630 RESID 3 (K): CB 32.400 32.400 36.082 -3.682 RESID 3 (K): H 7.657 7.657 8.526 -0.869 RESID 4 (G): N 108.916 108.916 110.510 -1.594 RESID 4 (G): CA 47.085 47.085 45.775 1.310 RESID 4 (G): H 8.951 8.951 8.698 0.253 RESID 5 (T): N 119.459 119.459 114.379 5.080 RESID 5 (T): HA 5.063 5.063 4.890 0.173 RESID 5 (T): CA 59.310 59.310 60.560 -1.250 RESID 5 (T): CB 72.727 72.727 69.915 2.812 RESID 5 (T): H 8.199 8.199 8.118 0.081 RESID 6 (V): N 126.647 126.647 122.709 3.938 RESID 6 (V): HA 3.530 3.530 4.006 -0.476 RESID 6 (V): CA 65.690 65.690 60.855 4.835 RESID 6 (V): CB 32.288 32.288 33.634 -1.346 RESID 6 (V): H 8.818 8.818 8.525 0.293 RESID 7 (K): N 104.469 104.469 129.049 -24.580 RESID 7 (K): HA 4.151 4.151 4.447 -0.296 RESID 7 (K): CA 59.757 59.757 57.485 2.272 RESID 7 (K): CB 34.977 34.977 35.029 -0.052 RESID 7 (K): H 9.139 9.139 8.179 0.960 RESID 8 (W): N 110.745 110.745 116.539 -5.794 RESID 8 (W): HA 4.580 4.580 4.731 -0.150 RESID 8 (W): CA 57.229 57.229 57.073 0.156 RESID 8 (W): CB 31.583 31.583 29.910 1.673 RESID 8 (W): H 7.427 7.427 7.417 0.010 RESID 9 (F): N 120.922 120.922 125.158 -4.236 RESID 9 (F): HA 4.149 4.149 4.763 -0.614 RESID 9 (F): CA 60.381 60.381 57.227 3.154 RESID 9 (F): CB 42.933 42.933 41.061 1.872 RESID 9 (F): H 9.247 9.247 8.453 0.794 RESID 10 (N): N 127.119 127.119 124.982 2.137 RESID 10 (N): HA 4.949 4.949 4.451 0.498 RESID 10 (N): CA 52.520 52.520 52.811 -0.291 RESID 10 (N): CB 39.990 39.990 39.006 0.984 RESID 10 (N): H 8.171 8.171 7.850 0.321 RESID 11 (A): N 128.949 128.949 128.580 0.369 RESID 11 (A): HA 4.236 4.236 4.078 0.158 RESID 11 (A): CA 55.476 55.476 53.227 2.249 RESID 11 (A): CB 19.440 19.440 18.956 0.484 RESID 11 (A): H 9.105 9.105 8.673 0.432 RESID 12 (E): N 117.291 117.291 118.587 -1.296 RESID 12 (E): HA 4.474 4.474 4.021 0.453 RESID 12 (E): CA 57.724 57.724 58.520 -0.796 RESID 12 (E): CB 31.477 31.477 29.880 1.597 RESID 12 (E): H 8.023 8.023 8.060 -0.037 RESID 13 (K): N 116.096 116.096 116.093 0.003 RESID 13 (K): HA 4.277 4.277 4.279 -0.002 RESID 13 (K): CA 57.285 57.285 56.641 0.644 RESID 13 (K): CB 34.493 34.493 33.910 0.583 RESID 13 (K): H 7.437 7.437 8.230 -0.793 RESID 14 (G): N 107.751 107.751 107.696 0.055 RESID 14 (G): CA 47.239 47.239 44.587 2.652 RESID 14 (G): H 8.185 8.185 7.547 0.638 RESID 15 (Y): N 112.589 112.589 116.736 -4.147 RESID 15 (Y): HA 4.936 4.936 5.795 -0.859 RESID 15 (Y): CA 56.020 56.020 55.232 0.788 RESID 15 (Y): CB 43.074 43.074 40.958 2.116 RESID 15 (Y): H 6.666 6.666 7.679 -1.013 RESID 16 (G): N 105.623 105.623 105.928 -0.305 RESID 16 (G): CA 45.959 45.959 45.462 0.497 RESID 16 (G): H 8.022 8.022 8.639 -0.617 RESID 17 (F): N 115.128 115.128 117.148 -2.020 RESID 17 (F): HA 5.039 5.039 5.018 0.021 RESID 17 (F): CA 57.509 57.509 56.583 0.926 RESID 17 (F): CB 46.284 46.284 42.697 3.587 RESID 17 (F): H 7.810 7.810 7.854 -0.044 RESID 18 (I): N 121.714 121.714 122.090 -0.376 RESID 18 (I): HA 4.134 4.134 4.060 0.074 RESID 18 (I): CA 60.454 60.454 60.780 -0.326 RESID 18 (I): CB 42.821 42.821 39.043 3.778 RESID 18 (I): H 9.407 9.407 8.029 1.378 RESID 19 (Q): N 126.901 126.901 122.406 4.495 RESID 19 (Q): HA 4.155 4.155 4.744 -0.589 RESID 19 (Q): CA 60.293 60.293 53.400 6.893 RESID 19 (Q): CB 31.390 31.390 30.888 0.502 RESID 19 (Q): H 9.353 9.353 8.425 0.928 RESID 20 (Q): HA 4.717 4.717 4.483 0.234 RESID 21 (E): N 123.394 123.394 118.123 5.271 RESID 21 (E): HA 4.629 4.629 4.110 0.519 RESID 21 (E): CA 57.470 57.470 58.716 -1.246 RESID 21 (E): CB 31.380 31.380 29.468 1.913 RESID 21 (E): H 9.202 9.202 8.796 0.406 RESID 22 (E): N 117.042 117.042 116.909 0.133 RESID 22 (E): HA 4.544 4.544 4.420 0.124 RESID 22 (E): CA 54.711 54.711 56.101 -1.390 RESID 22 (E): H 7.989 7.989 8.134 -0.145 RESID 23 (G): N 107.576 107.576 110.347 -2.771 RESID 23 (G): CA 46.685 46.685 44.809 1.876 RESID 23 (G): H 7.672 7.672 8.044 -0.372 RESID 24 (P): HA 4.134 4.134 4.437 -0.303 RESID 24 (P): CA 57.854 57.854 63.844 -5.990 RESID 24 (P): CB 34.042 34.042 32.505 1.537 RESID 25 (D): N 118.400 118.400 118.242 0.158 RESID 25 (D): HA 4.796 4.796 4.775 0.021 RESID 25 (D): CA 56.353 56.353 54.291 2.062 RESID 25 (D): CB 42.201 42.201 41.435 0.766 RESID 25 (D): H 7.974 7.974 8.363 -0.389 RESID 26 (V): N 121.011 121.011 122.328 -1.317 RESID 26 (V): HA 4.302 4.302 4.363 -0.061 RESID 26 (V): CA 61.853 61.853 60.652 1.201 RESID 26 (V): CB 35.914 35.914 34.986 0.929 RESID 26 (V): H 9.319 9.319 8.200 1.119 RESID 27 (F): N 130.309 130.309 127.730 2.579 RESID 27 (F): HA 3.416 3.416 4.221 -0.805 RESID 27 (F): CA 59.329 59.329 55.526 3.803 RESID 27 (F): CB 41.293 41.293 40.853 0.440 RESID 27 (F): H 8.575 8.575 8.244 0.331 RESID 28 (V): N 124.445 124.445 122.094 2.351 RESID 28 (V): HA 4.365 4.365 4.769 -0.404 RESID 28 (V): CA 58.593 58.593 59.891 -1.298 RESID 28 (V): CB 34.902 34.902 35.550 -0.648 RESID 28 (V): H 7.785 7.785 8.343 -0.558 RESID 29 (H): N 127.048 127.048 122.698 4.350 RESID 29 (H): HA 4.585 4.585 5.340 -0.755 RESID 29 (H): CA 56.491 56.491 53.847 2.644 RESID 29 (H): CB 34.931 34.931 34.006 0.925 RESID 29 (H): H 8.538 8.538 8.427 0.111 RESID 30 (F): N 123.381 123.381 120.982 2.399 RESID 30 (F): HA 3.919 3.919 4.714 -0.795 RESID 30 (F): CA 60.871 60.871 60.438 0.433 RESID 30 (F): CB 38.312 38.312 39.017 -0.704 RESID 30 (F): H 8.331 8.331 9.051 -0.720 RESID 31 (T): N 117.402 117.402 112.682 4.720 RESID 31 (T): HA 3.656 3.656 3.979 -0.323 RESID 31 (T): CA 60.891 60.891 61.713 -0.822 RESID 31 (T): CB 63.467 63.467 67.511 -4.044 RESID 31 (T): H 7.606 7.606 7.763 -0.157 RESID 32 (A): N 124.423 124.423 121.927 2.496 RESID 32 (A): HA 4.391 4.391 4.606 -0.215 RESID 32 (A): CA 53.470 53.470 51.216 2.254 RESID 32 (A): CB 21.720 21.720 21.133 0.587 RESID 32 (A): H 8.045 8.045 8.052 -0.007 RESID 33 (I): N 119.413 119.413 119.624 -0.211 RESID 33 (I): HA 3.882 3.882 4.072 -0.190 RESID 33 (I): CA 63.630 63.630 61.763 1.867 RESID 33 (I): CB 38.791 38.791 38.575 0.216 RESID 33 (I): H 7.471 7.471 7.325 0.146 RESID 34 (E): N 127.220 127.220 127.824 -0.604 RESID 34 (E): HA 4.306 4.306 4.547 -0.241 RESID 34 (E): CA 56.291 56.291 55.285 1.006 RESID 34 (E): CB 29.910 29.910 29.468 0.442 RESID 34 (E): H 8.973 8.973 8.458 0.515 RESID 35 (A): N 119.122 119.122 126.019 -6.897 RESID 35 (A): HA 4.622 4.622 4.492 0.130 RESID 35 (A): CA 54.150 54.150 50.641 3.509 RESID 35 (A): CB 19.827 19.827 20.616 -0.789 RESID 35 (A): H 7.557 7.557 8.108 -0.551 RESID 36 (D): N 121.814 121.814 120.898 0.916 RESID 36 (D): HA 4.575 4.575 4.631 -0.056 RESID 36 (D): CA 55.982 55.982 53.795 2.187 RESID 36 (D): CB 41.691 41.691 39.489 2.202 RESID 36 (D): H 8.582 8.582 8.286 0.296 RESID 37 (G): N 109.101 109.101 111.273 -2.172 RESID 37 (G): CA 46.108 46.108 44.396 1.712 RESID 37 (G): H 8.297 8.297 7.617 0.680 RESID 38 (F): N 121.524 121.524 121.297 0.227 RESID 38 (F): HA 4.050 4.050 4.523 -0.473 RESID 38 (F): CA 59.050 59.050 56.609 2.441 RESID 38 (F): CB 39.273 39.273 39.076 0.197 RESID 38 (F): H 7.972 7.972 8.029 -0.057 RESID 40 (T): HA 3.776 3.776 4.272 -0.496 RESID 40 (T): CA 57.432 57.432 61.612 -4.180 RESID 40 (T): CB 64.914 64.914 70.839 -5.925 RESID 40 (T): H 7.370 7.370 7.791 -0.421 RESID 41 (L): N 119.141 119.141 119.645 -0.504 RESID 41 (L): HA 4.433 4.433 4.681 -0.248 RESID 41 (L): CA 53.621 53.621 53.019 0.602 RESID 41 (L): CB 46.674 46.674 43.189 3.485 RESID 41 (L): H 5.887 5.887 7.546 -1.659 RESID 42 (N): N 119.111 119.111 118.342 0.769 RESID 42 (N): HA 4.948 4.948 4.927 0.021 RESID 42 (N): CA 53.539 53.539 52.420 1.119 RESID 42 (N): CB 43.818 43.818 40.441 3.377 RESID 42 (N): H 8.211 8.211 8.428 -0.217 RESID 43 (E): N 121.200 121.200 124.918 -3.718 RESID 43 (E): HA 3.559 3.559 4.004 -0.445 RESID 43 (E): CA 59.148 59.148 58.315 0.833 RESID 43 (E): CB 30.122 30.122 29.705 0.417 RESID 43 (E): H 8.662 8.662 9.005 -0.343 RESID 44 (G): N 114.013 114.013 115.335 -1.322 RESID 44 (G): CA 46.041 46.041 44.993 1.048 RESID 44 (G): H 9.091 9.091 8.699 0.392 RESID 45 (E): N 121.040 121.040 120.311 0.729 RESID 45 (E): HA 4.172 4.172 4.566 -0.394 RESID 45 (E): CA 57.353 57.353 54.309 3.044 RESID 45 (E): CB 31.022 31.022 32.167 -1.145 RESID 45 (E): H 7.760 7.760 7.791 -0.031 RESID 46 (H): N 126.336 126.336 119.982 6.354 RESID 46 (H): HA 5.013 5.013 4.778 0.235 RESID 46 (H): CA 57.532 57.532 56.185 1.347 RESID 46 (H): CB 33.691 33.691 30.466 3.225 RESID 46 (H): H 8.785 8.785 8.170 0.615 RESID 47 (V): N 115.822 115.822 114.860 0.962 RESID 47 (V): HA 5.355 5.355 4.863 0.492 RESID 47 (V): CA 59.702 59.702 61.018 -1.316 RESID 47 (V): CB 37.630 37.630 35.837 1.793 RESID 47 (V): H 8.605 8.605 8.776 -0.171 RESID 48 (E): N 114.820 114.820 124.794 -9.974 RESID 48 (E): HA 4.641 4.641 4.974 -0.333 RESID 48 (E): CA 56.694 56.694 54.706 1.988 RESID 48 (E): CB 26.902 26.902 32.101 -5.199 RESID 48 (E): H 9.124 9.124 8.368 0.756 RESID 49 (F): N 117.334 117.334 123.283 -5.949 RESID 49 (F): HA 5.227 5.227 5.616 -0.389 RESID 49 (F): CA 57.340 57.340 54.562 2.778 RESID 49 (F): CB 41.130 41.130 42.034 -0.904 RESID 49 (F): H 8.663 8.663 8.637 0.026 RESID 50 (E): N 110.733 110.733 122.334 -11.601 RESID 50 (E): HA 5.062 5.062 4.706 0.356 RESID 50 (E): CA 60.980 60.980 53.738 7.242 RESID 50 (E): CB 31.200 31.200 29.574 1.626 RESID 50 (E): H 8.979 8.979 8.531 0.448 RESID 51 (V): N 121.323 121.323 120.284 1.039 RESID 51 (V): HA 4.698 4.698 4.716 -0.018 RESID 51 (V): CA 62.093 62.093 62.709 -0.616 RESID 51 (V): CB 39.642 39.642 32.132 7.510 RESID 51 (V): H 8.694 8.694 8.318 0.376 RESID 52 (E): N 127.810 127.810 128.606 -0.796 RESID 52 (E): HA 4.678 4.678 4.894 -0.216 RESID 52 (E): CA 54.882 54.882 52.656 2.226 RESID 52 (E): CB 32.361 32.361 31.155 1.206 RESID 52 (E): H 9.189 9.189 8.316 0.873 RESID 54 (G): H 9.310 9.310 8.594 0.716 RESID 55 (R): N 118.520 118.520 120.264 -1.744 RESID 55 (R): HA 4.520 4.520 4.421 0.099 RESID 55 (R): CA 58.981 58.981 55.661 3.320 RESID 55 (R): CB 34.244 34.244 33.476 0.768 RESID 55 (R): H 8.772 8.772 8.152 0.620 RESID 56 (G): N 112.512 112.512 107.000 5.512 RESID 56 (G): CA 45.291 45.291 43.997 1.294 RESID 56 (G): H 7.742 7.742 7.648 0.094 RESID 57 (G): N 123.924 123.924 109.258 14.666 RESID 57 (G): CA 45.523 45.523 47.121 -1.598 RESID 57 (G): H 8.634 8.634 8.280 0.354 RESID 58 (K): N 115.021 115.021 119.511 -4.490 RESID 58 (K): HA 4.338 4.338 4.547 -0.209 RESID 58 (K): CA 56.073 56.073 56.202 -0.129 RESID 58 (K): CB 32.932 32.932 33.052 -0.120 RESID 58 (K): H 8.417 8.417 7.976 0.441 RESID 59 (G): N 108.720 108.720 106.879 1.841 RESID 59 (G): CA 45.092 45.092 45.213 -0.121 RESID 59 (G): H 7.423 7.423 7.263 0.160 RESID 60 (P): HA 4.871 4.871 4.926 -0.055 RESID 60 (P): CA 63.188 63.188 62.640 0.548 RESID 60 (P): CB 32.890 32.890 31.210 1.680 RESID 61 (Q): N 125.701 125.701 125.345 0.356 RESID 61 (Q): HA 5.180 5.180 5.097 0.083 RESID 61 (Q): CA 51.872 51.872 53.292 -1.420 RESID 61 (Q): CB 23.253 23.253 32.744 -9.491 RESID 61 (Q): H 8.794 8.794 8.118 0.676 RESID 62 (A): N 122.421 122.421 126.944 -4.523 RESID 62 (A): HA 5.049 5.049 4.551 0.498 RESID 62 (A): CA 51.941 51.941 51.956 -0.015 RESID 62 (A): CB 20.920 20.920 17.190 3.730 RESID 62 (A): H 8.898 8.898 8.691 0.207 RESID 63 (K): N 109.000 109.000 119.560 -10.560 RESID 63 (K): HA 4.612 4.612 3.940 0.672 RESID 63 (K): CA 54.221 54.221 59.099 -4.878 RESID 63 (K): H 9.279 9.279 8.027 1.252 RESID 64 (K): N 116.512 116.512 118.438 -1.926 RESID 64 (K): HA 4.129 4.129 4.500 -0.371 RESID 64 (K): CA 55.271 55.271 55.367 -0.096 RESID 64 (K): CB 38.800 38.800 33.955 4.845 RESID 64 (K): H 9.248 9.248 7.397 1.851 RESID 65 (V): N 118.120 118.120 125.545 -7.425 RESID 65 (V): HA 4.648 4.648 5.190 -0.542 RESID 65 (V): CA 64.231 64.231 60.006 4.225 RESID 65 (V): CB 32.272 32.272 35.293 -3.021 RESID 65 (V): H 8.162 8.162 8.269 -0.107 RESID 66 (R): N 120.932 120.932 124.545 -3.613 RESID 66 (R): HA 4.763 4.763 4.841 -0.078 RESID 66 (R): CA 60.393 60.393 53.133 7.260 RESID 66 (R): CB 32.512 32.512 35.090 -2.578 RESID 66 (R): H 9.023 9.023 9.045 -0.022 RESID 67 (R): N 119.710 119.710 123.165 -3.455 RESID 67 (R): HA 4.627 4.627 4.326 0.301 RESID 67 (R): CA 60.391 60.391 56.322 4.069 RESID 67 (R): CB 34.533 34.533 30.699 3.834 RESID 67 (R): H 8.798 8.798 8.612 0.186 N HA C CA CB H RESID 3 (K): -12.037 0.712 ----- 5.630 -3.682 -0.869 RESID 4 (G): -1.594 ----- ----- 1.310 ----- 0.253 RESID 5 (T): 5.080 0.173 ----- -1.250 2.812 0.081 RESID 6 (V): 3.938 -0.476 ----- 4.835 -1.346 0.293 RESID 7 (K): -24.580 -0.296 ----- 2.272 -0.052 0.960 RESID 8 (W): -5.794 -0.150 ----- 0.156 1.673 0.010 RESID 9 (F): -4.236 -0.614 ----- 3.154 1.872 0.794 RESID 10 (N): 2.137 0.498 ----- -0.291 0.984 0.321 RESID 11 (A): 0.369 0.158 ----- 2.249 0.484 0.432 RESID 12 (E): -1.296 0.453 ----- -0.796 1.597 -0.037 RESID 13 (K): 0.003 -0.002 ----- 0.644 0.583 -0.793 RESID 14 (G): 0.055 ----- ----- 2.652 ----- 0.638 RESID 15 (Y): -4.147 -0.859 ----- 0.788 2.116 -1.013 RESID 16 (G): -0.305 ----- ----- 0.497 ----- -0.617 RESID 17 (F): -2.020 0.021 ----- 0.926 3.587 -0.044 RESID 18 (I): -0.376 0.074 ----- -0.326 3.778 1.378 RESID 19 (Q): 4.495 -0.589 ----- 6.893 0.502 0.928 RESID 20 (Q): ----- 0.234 ----- ----- ----- ----- RESID 21 (E): 5.271 0.519 ----- -1.246 1.913 0.406 RESID 22 (E): 0.133 0.124 ----- -1.390 ----- -0.145 RESID 23 (G): -2.771 ----- ----- 1.876 ----- -0.372 RESID 24 (P): ----- -0.303 ----- -5.990 1.537 ----- RESID 25 (D): 0.158 0.021 ----- 2.062 0.766 -0.389 RESID 26 (V): -1.317 -0.061 ----- 1.201 0.929 1.119 RESID 27 (F): 2.579 -0.805 ----- 3.803 0.440 0.331 RESID 28 (V): 2.351 -0.404 ----- -1.298 -0.648 -0.558 RESID 29 (H): 4.350 -0.755 ----- 2.644 0.925 0.111 RESID 30 (F): 2.399 -0.795 ----- 0.433 -0.704 -0.720 RESID 31 (T): 4.720 -0.323 ----- -0.822 -4.044 -0.157 RESID 32 (A): 2.496 -0.215 ----- 2.254 0.587 -0.007 RESID 33 (I): -0.211 -0.190 ----- 1.867 0.216 0.146 RESID 34 (E): -0.604 -0.241 ----- 1.006 0.442 0.515 RESID 35 (A): -6.897 0.130 ----- 3.509 -0.789 -0.551 RESID 36 (D): 0.916 -0.056 ----- 2.187 2.202 0.296 RESID 37 (G): -2.172 ----- ----- 1.712 ----- 0.680 RESID 38 (F): 0.227 -0.473 ----- 2.441 0.197 -0.057 RESID 40 (T): ----- -0.496 ----- -4.180 -5.925 -0.421 RESID 41 (L): -0.504 -0.248 ----- 0.602 3.485 -1.659 RESID 42 (N): 0.769 0.021 ----- 1.119 3.377 -0.217 RESID 43 (E): -3.718 -0.445 ----- 0.833 0.417 -0.343 RESID 44 (G): -1.322 ----- ----- 1.048 ----- 0.392 RESID 45 (E): 0.729 -0.394 ----- 3.044 -1.145 -0.031 RESID 46 (H): 6.354 0.235 ----- 1.347 3.225 0.615 RESID 47 (V): 0.962 0.492 ----- -1.316 1.793 -0.171 RESID 48 (E): -9.974 -0.333 ----- 1.988 -5.199 0.756 RESID 49 (F): -5.949 -0.389 ----- 2.778 -0.904 0.026 RESID 50 (E): -11.601 0.356 ----- 7.242 1.626 0.448 RESID 51 (V): 1.039 -0.018 ----- -0.616 7.510 0.376 RESID 52 (E): -0.796 -0.216 ----- 2.226 1.206 0.873 RESID 54 (G): ----- ----- ----- ----- ----- 0.716 RESID 55 (R): -1.744 0.099 ----- 3.320 0.768 0.620 RESID 56 (G): 5.512 ----- ----- 1.294 ----- 0.094 RESID 57 (G): 14.666 ----- ----- -1.598 ----- 0.354 RESID 58 (K): -4.490 -0.209 ----- -0.129 -0.120 0.441 RESID 59 (G): 1.841 ----- ----- -0.121 ----- 0.160 RESID 60 (P): ----- -0.055 ----- 0.548 1.680 ----- RESID 61 (Q): 0.356 0.083 ----- -1.420 -9.491 0.676 RESID 62 (A): -4.523 0.498 ----- -0.015 3.730 0.207 RESID 63 (K): -10.560 0.672 ----- -4.878 ----- 1.252 RESID 64 (K): -1.926 -0.371 ----- -0.096 4.845 1.851 RESID 65 (V): -7.425 -0.542 ----- 4.225 -3.021 -0.107 RESID 66 (R): -3.613 -0.078 ----- 7.260 -2.578 -0.022 RESID 67 (R): -3.455 0.301 ----- 4.069 3.834 0.186 DATA CS_STAT_INFO N RMS: 5.633 ppm Count: 59 Average Difference: 1.113 +/- 5.569 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 74 Average Difference: 0.007 +/- 0.522 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.773 ppm Count: 62 Average Difference: -1.211 +/- 2.515 ppm DATA CS_STAT_INFO CB RMS: 2.877 ppm Count: 51 Average Difference: -0.526 +/- 2.857 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 61 Average Difference: -0.173 +/- 0.607 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 120.684 2.316 RESID 2 (K): HA 4.582 4.582 4.532 0.050 RESID 2 (K): CA 54.395 54.395 53.422 0.973 RESID 2 (K): CB 34.710 34.710 35.898 -1.188 RESID 2 (K): H 8.628 8.628 8.235 0.393 RESID 3 (K): N 107.200 107.200 119.753 -12.553 RESID 3 (K): HA 5.443 5.443 4.555 0.888 RESID 3 (K): CA 60.714 60.714 55.094 5.620 RESID 3 (K): CB 32.400 32.400 35.767 -3.367 RESID 3 (K): H 7.657 7.657 8.502 -0.845 RESID 4 (G): N 108.916 108.916 110.269 -1.353 RESID 4 (G): CA 47.085 47.085 45.669 1.416 RESID 4 (G): H 8.951 8.951 8.745 0.206 RESID 5 (T): N 119.459 119.459 114.290 5.169 RESID 5 (T): HA 5.063 5.063 4.942 0.121 RESID 5 (T): CA 59.310 59.310 60.835 -1.525 RESID 5 (T): CB 72.727 72.727 70.093 2.634 RESID 5 (T): H 8.199 8.199 8.123 0.076 RESID 6 (V): N 126.647 126.647 122.928 3.719 RESID 6 (V): HA 3.530 3.530 3.881 -0.351 RESID 6 (V): CA 65.690 65.690 61.675 4.015 RESID 6 (V): CB 32.288 32.288 33.101 -0.813 RESID 6 (V): H 8.818 8.818 8.523 0.295 RESID 7 (K): N 104.469 104.469 129.336 -24.867 RESID 7 (K): HA 4.151 4.151 4.463 -0.312 RESID 7 (K): CA 59.757 59.757 56.971 2.785 RESID 7 (K): CB 34.977 34.977 34.946 0.031 RESID 7 (K): H 9.139 9.139 8.111 1.028 RESID 8 (W): N 110.745 110.745 117.546 -6.801 RESID 8 (W): HA 4.580 4.580 4.675 -0.095 RESID 8 (W): CA 57.229 57.229 56.963 0.266 RESID 8 (W): CB 31.583 31.583 29.966 1.617 RESID 8 (W): H 7.427 7.427 7.231 0.196 RESID 9 (F): N 120.922 120.922 125.429 -4.507 RESID 9 (F): HA 4.149 4.149 4.770 -0.621 RESID 9 (F): CA 60.381 60.381 57.026 3.355 RESID 9 (F): CB 42.933 42.933 41.094 1.839 RESID 9 (F): H 9.247 9.247 8.764 0.483 RESID 10 (N): N 127.119 127.119 125.339 1.780 RESID 10 (N): HA 4.949 4.949 4.534 0.415 RESID 10 (N): CA 52.520 52.520 52.811 -0.291 RESID 10 (N): CB 39.990 39.990 39.176 0.814 RESID 10 (N): H 8.171 8.171 7.979 0.193 RESID 11 (A): N 128.949 128.949 127.463 1.486 RESID 11 (A): HA 4.236 4.236 3.879 0.357 RESID 11 (A): CA 55.476 55.476 53.446 2.030 RESID 11 (A): CB 19.440 19.440 18.984 0.456 RESID 11 (A): H 9.105 9.105 8.480 0.625 RESID 12 (E): N 117.291 117.291 118.690 -1.399 RESID 12 (E): HA 4.474 4.474 3.990 0.484 RESID 12 (E): CA 57.724 57.724 58.834 -1.109 RESID 12 (E): CB 31.477 31.477 29.192 2.285 RESID 12 (E): H 8.023 8.023 8.412 -0.389 RESID 13 (K): N 116.096 116.096 116.590 -0.494 RESID 13 (K): HA 4.277 4.277 4.243 0.034 RESID 13 (K): CA 57.285 57.285 56.386 0.899 RESID 13 (K): CB 34.493 34.493 33.128 1.365 RESID 13 (K): H 7.437 7.437 8.100 -0.663 RESID 14 (G): N 107.751 107.751 107.382 0.369 RESID 14 (G): CA 47.239 47.239 44.493 2.745 RESID 14 (G): H 8.185 8.185 7.666 0.519 RESID 15 (Y): N 112.589 112.589 117.182 -4.593 RESID 15 (Y): HA 4.936 4.936 5.562 -0.626 RESID 15 (Y): CA 56.020 56.020 54.436 1.584 RESID 15 (Y): CB 43.074 43.074 40.396 2.678 RESID 15 (Y): H 6.666 6.666 7.864 -1.198 RESID 16 (G): N 105.623 105.623 106.019 -0.396 RESID 16 (G): CA 45.959 45.959 45.056 0.903 RESID 16 (G): H 8.022 8.022 8.377 -0.355 RESID 17 (F): N 115.128 115.128 116.776 -1.648 RESID 17 (F): HA 5.039 5.039 4.965 0.074 RESID 17 (F): CA 57.509 57.509 56.443 1.066 RESID 17 (F): CB 46.284 46.284 42.799 3.485 RESID 17 (F): H 7.810 7.810 7.742 0.068 RESID 18 (I): N 121.714 121.714 121.806 -0.092 RESID 18 (I): HA 4.134 4.134 3.997 0.137 RESID 18 (I): CA 60.454 60.454 60.769 -0.315 RESID 18 (I): CB 42.821 42.821 38.965 3.856 RESID 18 (I): H 9.407 9.407 7.977 1.430 RESID 19 (Q): N 126.901 126.901 124.073 2.828 RESID 19 (Q): HA 4.155 4.155 4.759 -0.604 RESID 19 (Q): CA 60.293 60.293 53.656 6.637 RESID 19 (Q): CB 31.390 31.390 30.121 1.269 RESID 19 (Q): H 9.353 9.353 8.205 1.148 RESID 20 (Q): HA 4.717 4.717 4.392 0.325 RESID 21 (E): N 123.394 123.394 118.813 4.581 RESID 21 (E): HA 4.629 4.629 4.120 0.509 RESID 21 (E): CA 57.470 57.470 58.966 -1.496 RESID 21 (E): CB 31.380 31.380 29.493 1.887 RESID 21 (E): H 9.202 9.202 8.785 0.417 RESID 22 (E): N 117.042 117.042 118.115 -1.073 RESID 22 (E): HA 4.544 4.544 4.392 0.152 RESID 22 (E): CA 54.711 54.711 55.858 -1.147 RESID 22 (E): H 7.989 7.989 8.245 -0.256 RESID 23 (G): N 107.576 107.576 111.313 -3.737 RESID 23 (G): CA 46.685 46.685 45.119 1.566 RESID 23 (G): H 7.672 7.672 8.063 -0.391 RESID 24 (P): HA 4.134 4.134 4.390 -0.256 RESID 24 (P): CA 57.854 57.854 63.748 -5.894 RESID 24 (P): CB 34.042 34.042 32.502 1.540 RESID 25 (D): N 118.400 118.400 116.582 1.818 RESID 25 (D): HA 4.796 4.796 4.708 0.088 RESID 25 (D): CA 56.353 56.353 54.059 2.294 RESID 25 (D): CB 42.201 42.201 40.599 1.602 RESID 25 (D): H 7.974 7.974 8.342 -0.368 RESID 26 (V): N 121.011 121.011 121.268 -0.257 RESID 26 (V): HA 4.302 4.302 4.419 -0.117 RESID 26 (V): CA 61.853 61.853 61.167 0.686 RESID 26 (V): CB 35.914 35.914 35.154 0.760 RESID 26 (V): H 9.319 9.319 8.087 1.232 RESID 27 (F): N 130.309 130.309 128.066 2.243 RESID 27 (F): HA 3.416 3.416 4.183 -0.767 RESID 27 (F): CA 59.329 59.329 56.173 3.156 RESID 27 (F): CB 41.293 41.293 41.258 0.035 RESID 27 (F): H 8.575 8.575 8.304 0.271 RESID 28 (V): N 124.445 124.445 121.881 2.564 RESID 28 (V): HA 4.365 4.365 4.581 -0.216 RESID 28 (V): CA 58.593 58.593 59.762 -1.169 RESID 28 (V): CB 34.902 34.902 35.609 -0.708 RESID 28 (V): H 7.785 7.785 7.857 -0.072 RESID 29 (H): N 127.048 127.048 122.885 4.163 RESID 29 (H): HA 4.585 4.585 5.150 -0.565 RESID 29 (H): CA 56.491 56.491 53.711 2.780 RESID 29 (H): CB 34.931 34.931 33.832 1.099 RESID 29 (H): H 8.538 8.538 8.351 0.187 RESID 30 (F): N 123.381 123.381 121.544 1.837 RESID 30 (F): HA 3.919 3.919 4.763 -0.844 RESID 30 (F): CA 60.871 60.871 60.524 0.347 RESID 30 (F): CB 38.312 38.312 38.689 -0.377 RESID 30 (F): H 8.331 8.331 8.886 -0.555 RESID 31 (T): N 117.402 117.402 109.982 7.420 RESID 31 (T): HA 3.656 3.656 3.961 -0.305 RESID 31 (T): CA 60.891 60.891 61.287 -0.396 RESID 31 (T): CB 63.467 63.467 67.007 -3.540 RESID 31 (T): H 7.606 7.606 7.749 -0.143 RESID 32 (A): N 124.423 124.423 122.639 1.784 RESID 32 (A): HA 4.391 4.391 4.612 -0.221 RESID 32 (A): CA 53.470 53.470 51.356 2.114 RESID 32 (A): CB 21.720 21.720 21.035 0.685 RESID 32 (A): H 8.045 8.045 8.068 -0.023 RESID 33 (I): N 119.413 119.413 119.743 -0.330 RESID 33 (I): HA 3.882 3.882 4.074 -0.193 RESID 33 (I): CA 63.630 63.630 61.598 2.032 RESID 33 (I): CB 38.791 38.791 38.573 0.218 RESID 33 (I): H 7.471 7.471 7.284 0.187 RESID 34 (E): N 127.220 127.220 128.137 -0.917 RESID 34 (E): HA 4.306 4.306 4.557 -0.251 RESID 34 (E): CA 56.291 56.291 55.271 1.020 RESID 34 (E): CB 29.910 29.910 29.424 0.486 RESID 34 (E): H 8.973 8.973 8.346 0.627 RESID 35 (A): N 119.122 119.122 124.269 -5.147 RESID 35 (A): HA 4.622 4.622 4.549 0.073 RESID 35 (A): CA 54.150 54.150 50.724 3.426 RESID 35 (A): CB 19.827 19.827 20.944 -1.117 RESID 35 (A): H 7.557 7.557 7.786 -0.229 RESID 36 (D): N 121.814 121.814 121.384 0.430 RESID 36 (D): HA 4.575 4.575 4.605 -0.030 RESID 36 (D): CA 55.982 55.982 54.467 1.515 RESID 36 (D): CB 41.691 41.691 39.065 2.626 RESID 36 (D): H 8.582 8.582 8.663 -0.081 RESID 37 (G): N 109.101 109.101 110.190 -1.089 RESID 37 (G): CA 46.108 46.108 44.471 1.637 RESID 37 (G): H 8.297 8.297 7.940 0.357 RESID 38 (F): N 121.524 121.524 125.563 -4.039 RESID 38 (F): HA 4.050 4.050 4.485 -0.435 RESID 38 (F): CA 59.050 59.050 57.435 1.615 RESID 38 (F): CB 39.273 39.273 39.153 0.120 RESID 38 (F): H 7.972 7.972 8.300 -0.328 RESID 40 (T): HA 3.776 3.776 4.177 -0.401 RESID 40 (T): CA 57.432 57.432 61.380 -3.948 RESID 40 (T): CB 64.914 64.914 71.455 -6.541 RESID 40 (T): H 7.370 7.370 7.922 -0.552 RESID 41 (L): N 119.141 119.141 121.000 -1.859 RESID 41 (L): HA 4.433 4.433 4.403 0.030 RESID 41 (L): CA 53.621 53.621 52.848 0.773 RESID 41 (L): CB 46.674 46.674 44.061 2.613 RESID 41 (L): H 5.887 5.887 7.583 -1.696 RESID 42 (N): N 119.111 119.111 119.114 -0.003 RESID 42 (N): HA 4.948 4.948 4.896 0.052 RESID 42 (N): CA 53.539 53.539 52.387 1.152 RESID 42 (N): CB 43.818 43.818 40.969 2.849 RESID 42 (N): H 8.211 8.211 8.406 -0.195 RESID 43 (E): N 121.200 121.200 124.800 -3.600 RESID 43 (E): HA 3.559 3.559 3.939 -0.380 RESID 43 (E): CA 59.148 59.148 58.127 1.021 RESID 43 (E): CB 30.122 30.122 29.482 0.640 RESID 43 (E): H 8.662 8.662 9.028 -0.366 RESID 44 (G): N 114.013 114.013 115.667 -1.654 RESID 44 (G): CA 46.041 46.041 44.722 1.319 RESID 44 (G): H 9.091 9.091 8.621 0.470 RESID 45 (E): N 121.040 121.040 120.436 0.604 RESID 45 (E): HA 4.172 4.172 4.579 -0.407 RESID 45 (E): CA 57.353 57.353 54.229 3.124 RESID 45 (E): CB 31.022 31.022 32.235 -1.213 RESID 45 (E): H 7.760 7.760 7.899 -0.139 RESID 46 (H): N 126.336 126.336 120.121 6.215 RESID 46 (H): HA 5.013 5.013 4.676 0.337 RESID 46 (H): CA 57.532 57.532 56.200 1.331 RESID 46 (H): CB 33.691 33.691 30.521 3.170 RESID 46 (H): H 8.785 8.785 8.164 0.621 RESID 47 (V): N 115.822 115.822 114.444 1.378 RESID 47 (V): HA 5.355 5.355 4.943 0.412 RESID 47 (V): CA 59.702 59.702 60.514 -0.812 RESID 47 (V): CB 37.630 37.630 35.528 2.102 RESID 47 (V): H 8.605 8.605 8.916 -0.311 RESID 48 (E): N 114.820 114.820 125.340 -10.520 RESID 48 (E): HA 4.641 4.641 4.909 -0.268 RESID 48 (E): CA 56.694 56.694 54.833 1.861 RESID 48 (E): CB 26.902 26.902 32.110 -5.208 RESID 48 (E): H 9.124 9.124 8.386 0.738 RESID 49 (F): N 117.334 117.334 123.343 -6.009 RESID 49 (F): HA 5.227 5.227 5.589 -0.362 RESID 49 (F): CA 57.340 57.340 54.558 2.782 RESID 49 (F): CB 41.130 41.130 42.303 -1.173 RESID 49 (F): H 8.663 8.663 8.671 -0.008 RESID 50 (E): N 110.733 110.733 122.540 -11.807 RESID 50 (E): HA 5.062 5.062 4.733 0.329 RESID 50 (E): CA 60.980 60.980 54.728 6.252 RESID 50 (E): CB 31.200 31.200 30.653 0.547 RESID 50 (E): H 8.979 8.979 8.535 0.444 RESID 51 (V): N 121.323 121.323 120.021 1.302 RESID 51 (V): HA 4.698 4.698 4.505 0.193 RESID 51 (V): CA 62.093 62.093 62.707 -0.614 RESID 51 (V): CB 39.642 39.642 32.130 7.512 RESID 51 (V): H 8.694 8.694 8.410 0.284 RESID 52 (E): N 127.810 127.810 128.469 -0.659 RESID 52 (E): HA 4.678 4.678 4.805 -0.127 RESID 52 (E): CA 54.882 54.882 52.839 2.043 RESID 52 (E): CB 32.361 32.361 31.983 0.378 RESID 52 (E): H 9.189 9.189 8.424 0.765 RESID 54 (G): H 9.310 9.310 8.553 0.757 RESID 55 (R): N 118.520 118.520 121.403 -2.883 RESID 55 (R): HA 4.520 4.520 4.514 0.006 RESID 55 (R): CA 58.981 58.981 55.665 3.316 RESID 55 (R): CB 34.244 34.244 32.623 1.621 RESID 55 (R): H 8.772 8.772 8.005 0.767 RESID 56 (G): N 112.512 112.512 107.420 5.092 RESID 56 (G): CA 45.291 45.291 44.258 1.033 RESID 56 (G): H 7.742 7.742 7.612 0.130 RESID 57 (G): N 123.924 123.924 109.888 14.036 RESID 57 (G): CA 45.523 45.523 47.199 -1.676 RESID 57 (G): H 8.634 8.634 8.449 0.185 RESID 58 (K): N 115.021 115.021 119.289 -4.268 RESID 58 (K): HA 4.338 4.338 4.498 -0.160 RESID 58 (K): CA 56.073 56.073 56.334 -0.261 RESID 58 (K): CB 32.932 32.932 33.203 -0.272 RESID 58 (K): H 8.417 8.417 7.829 0.588 RESID 59 (G): N 108.720 108.720 106.137 2.583 RESID 59 (G): CA 45.092 45.092 45.189 -0.097 RESID 59 (G): H 7.423 7.423 7.644 -0.221 RESID 60 (P): HA 4.871 4.871 4.817 0.054 RESID 60 (P): CA 63.188 63.188 62.599 0.589 RESID 60 (P): CB 32.890 32.890 31.528 1.362 RESID 61 (Q): N 125.701 125.701 125.213 0.488 RESID 61 (Q): HA 5.180 5.180 5.065 0.115 RESID 61 (Q): CA 51.872 51.872 53.385 -1.513 RESID 61 (Q): CB 23.253 23.253 32.871 -9.618 RESID 61 (Q): H 8.794 8.794 8.027 0.767 RESID 62 (A): N 122.421 122.421 129.153 -6.732 RESID 62 (A): HA 5.049 5.049 4.443 0.606 RESID 62 (A): CA 51.941 51.941 52.204 -0.263 RESID 62 (A): CB 20.920 20.920 17.096 3.824 RESID 62 (A): H 8.898 8.898 8.752 0.146 RESID 63 (K): N 109.000 109.000 119.417 -10.417 RESID 63 (K): HA 4.612 4.612 4.065 0.547 RESID 63 (K): CA 54.221 54.221 58.737 -4.516 RESID 63 (K): H 9.279 9.279 8.264 1.015 RESID 64 (K): N 116.512 116.512 119.179 -2.667 RESID 64 (K): HA 4.129 4.129 4.463 -0.334 RESID 64 (K): CA 55.271 55.271 55.520 -0.249 RESID 64 (K): CB 38.800 38.800 33.938 4.862 RESID 64 (K): H 9.248 9.248 7.430 1.818 RESID 65 (V): N 118.120 118.120 125.690 -7.570 RESID 65 (V): HA 4.648 4.648 5.221 -0.573 RESID 65 (V): CA 64.231 64.231 60.051 4.179 RESID 65 (V): CB 32.272 32.272 35.177 -2.905 RESID 65 (V): H 8.162 8.162 8.058 0.104 RESID 66 (R): N 120.932 120.932 124.541 -3.609 RESID 66 (R): HA 4.763 4.763 4.866 -0.103 RESID 66 (R): CA 60.393 60.393 53.600 6.793 RESID 66 (R): CB 32.512 32.512 34.906 -2.394 RESID 66 (R): H 9.023 9.023 9.093 -0.070 RESID 67 (R): N 119.710 119.710 123.523 -3.813 RESID 67 (R): HA 4.627 4.627 4.276 0.351 RESID 67 (R): CA 60.391 60.391 56.661 3.730 RESID 67 (R): CB 34.533 34.533 30.795 3.738 RESID 67 (R): H 8.798 8.798 8.631 0.167 N HA C CA CB H RESID 3 (K): -12.553 0.888 ----- 5.620 -3.367 -0.845 RESID 4 (G): -1.353 ----- ----- 1.416 ----- 0.206 RESID 5 (T): 5.169 0.121 ----- -1.525 2.634 0.076 RESID 6 (V): 3.719 -0.351 ----- 4.015 -0.813 0.295 RESID 7 (K): -24.867 -0.312 ----- 2.785 0.031 1.028 RESID 8 (W): -6.801 -0.095 ----- 0.266 1.617 0.196 RESID 9 (F): -4.507 -0.621 ----- 3.355 1.839 0.483 RESID 10 (N): 1.780 0.415 ----- -0.291 0.814 0.193 RESID 11 (A): 1.486 0.357 ----- 2.030 0.456 0.625 RESID 12 (E): -1.399 0.484 ----- -1.109 2.285 -0.389 RESID 13 (K): -0.494 0.034 ----- 0.899 1.365 -0.663 RESID 14 (G): 0.369 ----- ----- 2.745 ----- 0.519 RESID 15 (Y): -4.593 -0.626 ----- 1.584 2.678 -1.198 RESID 16 (G): -0.396 ----- ----- 0.903 ----- -0.355 RESID 17 (F): -1.648 0.074 ----- 1.066 3.485 0.068 RESID 18 (I): -0.092 0.137 ----- -0.315 3.856 1.430 RESID 19 (Q): 2.828 -0.604 ----- 6.637 1.269 1.148 RESID 20 (Q): ----- 0.325 ----- ----- ----- ----- RESID 21 (E): 4.581 0.509 ----- -1.496 1.887 0.417 RESID 22 (E): -1.073 0.152 ----- -1.147 ----- -0.256 RESID 23 (G): -3.737 ----- ----- 1.566 ----- -0.391 RESID 24 (P): ----- -0.256 ----- -5.894 1.540 ----- RESID 25 (D): 1.818 0.088 ----- 2.294 1.602 -0.368 RESID 26 (V): -0.257 -0.117 ----- 0.686 0.760 1.232 RESID 27 (F): 2.243 -0.767 ----- 3.156 0.035 0.271 RESID 28 (V): 2.564 -0.216 ----- -1.169 -0.708 -0.072 RESID 29 (H): 4.163 -0.565 ----- 2.780 1.099 0.187 RESID 30 (F): 1.837 -0.844 ----- 0.347 -0.377 -0.555 RESID 31 (T): 7.420 -0.305 ----- -0.396 -3.540 -0.143 RESID 32 (A): 1.784 -0.221 ----- 2.114 0.685 -0.023 RESID 33 (I): -0.330 -0.193 ----- 2.032 0.218 0.187 RESID 34 (E): -0.917 -0.251 ----- 1.020 0.486 0.627 RESID 35 (A): -5.147 0.073 ----- 3.426 -1.117 -0.229 RESID 36 (D): 0.430 -0.030 ----- 1.515 2.626 -0.081 RESID 37 (G): -1.089 ----- ----- 1.637 ----- 0.357 RESID 38 (F): -4.039 -0.435 ----- 1.615 0.120 -0.328 RESID 40 (T): ----- -0.401 ----- -3.948 -6.541 -0.552 RESID 41 (L): -1.859 0.030 ----- 0.773 2.613 -1.696 RESID 42 (N): -0.003 0.052 ----- 1.152 2.849 -0.195 RESID 43 (E): -3.600 -0.380 ----- 1.021 0.640 -0.366 RESID 44 (G): -1.654 ----- ----- 1.319 ----- 0.470 RESID 45 (E): 0.604 -0.407 ----- 3.124 -1.213 -0.139 RESID 46 (H): 6.215 0.337 ----- 1.331 3.170 0.621 RESID 47 (V): 1.378 0.412 ----- -0.812 2.102 -0.311 RESID 48 (E): -10.520 -0.268 ----- 1.861 -5.208 0.738 RESID 49 (F): -6.009 -0.362 ----- 2.782 -1.173 -0.008 RESID 50 (E): -11.807 0.329 ----- 6.252 0.547 0.444 RESID 51 (V): 1.302 0.193 ----- -0.614 7.512 0.284 RESID 52 (E): -0.659 -0.127 ----- 2.043 0.378 0.765 RESID 54 (G): ----- ----- ----- ----- ----- 0.757 RESID 55 (R): -2.883 0.006 ----- 3.316 1.621 0.767 RESID 56 (G): 5.092 ----- ----- 1.033 ----- 0.130 RESID 57 (G): 14.036 ----- ----- -1.676 ----- 0.185 RESID 58 (K): -4.268 -0.160 ----- -0.261 -0.272 0.588 RESID 59 (G): 2.583 ----- ----- -0.097 ----- -0.221 RESID 60 (P): ----- 0.054 ----- 0.589 1.362 ----- RESID 61 (Q): 0.488 0.115 ----- -1.513 -9.618 0.767 RESID 62 (A): -6.732 0.606 ----- -0.263 3.824 0.146 RESID 63 (K): -10.417 0.547 ----- -4.516 ----- 1.015 RESID 64 (K): -2.667 -0.334 ----- -0.249 4.862 1.818 RESID 65 (V): -7.570 -0.573 ----- 4.179 -2.905 0.104 RESID 66 (R): -3.609 -0.103 ----- 6.793 -2.394 -0.070 RESID 67 (R): -3.813 0.351 ----- 3.730 3.738 0.167 DATA CS_STAT_INFO N RMS: 5.757 ppm Count: 59 Average Difference: 1.308 +/- 5.655 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 74 Average Difference: -0.031 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.640 ppm Count: 62 Average Difference: -1.169 +/- 2.387 ppm DATA CS_STAT_INFO CB RMS: 2.888 ppm Count: 51 Average Difference: -0.552 +/- 2.863 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 61 Average Difference: -0.168 +/- 0.607 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.632 1.368 RESID 2 (K): HA 4.582 4.582 4.549 0.033 RESID 2 (K): CA 54.395 54.395 53.922 0.473 RESID 2 (K): CB 34.710 34.710 36.308 -1.598 RESID 2 (K): H 8.628 8.628 8.403 0.225 RESID 3 (K): N 107.200 107.200 119.975 -12.775 RESID 3 (K): HA 5.443 5.443 4.585 0.858 RESID 3 (K): CA 60.714 60.714 55.105 5.609 RESID 3 (K): CB 32.400 32.400 35.762 -3.362 RESID 3 (K): H 7.657 7.657 8.443 -0.786 RESID 4 (G): N 108.916 108.916 110.114 -1.198 RESID 4 (G): CA 47.085 47.085 45.632 1.453 RESID 4 (G): H 8.951 8.951 8.733 0.218 RESID 5 (T): N 119.459 119.459 113.663 5.796 RESID 5 (T): HA 5.063 5.063 5.029 0.034 RESID 5 (T): CA 59.310 59.310 61.030 -1.720 RESID 5 (T): CB 72.727 72.727 70.118 2.609 RESID 5 (T): H 8.199 8.199 8.125 0.074 RESID 6 (V): N 126.647 126.647 122.761 3.886 RESID 6 (V): HA 3.530 3.530 3.999 -0.469 RESID 6 (V): CA 65.690 65.690 61.303 4.387 RESID 6 (V): CB 32.288 32.288 33.706 -1.418 RESID 6 (V): H 8.818 8.818 8.400 0.418 RESID 7 (K): N 104.469 104.469 129.674 -25.205 RESID 7 (K): HA 4.151 4.151 4.487 -0.336 RESID 7 (K): CA 59.757 59.757 56.562 3.195 RESID 7 (K): CB 34.977 34.977 34.814 0.163 RESID 7 (K): H 9.139 9.139 8.176 0.963 RESID 8 (W): N 110.745 110.745 116.998 -6.253 RESID 8 (W): HA 4.580 4.580 4.679 -0.099 RESID 8 (W): CA 57.229 57.229 57.103 0.126 RESID 8 (W): CB 31.583 31.583 30.503 1.080 RESID 8 (W): H 7.427 7.427 7.281 0.146 RESID 9 (F): N 120.922 120.922 125.480 -4.558 RESID 9 (F): HA 4.149 4.149 4.811 -0.662 RESID 9 (F): CA 60.381 60.381 56.539 3.842 RESID 9 (F): CB 42.933 42.933 40.719 2.214 RESID 9 (F): H 9.247 9.247 8.576 0.671 RESID 10 (N): N 127.119 127.119 126.361 0.758 RESID 10 (N): HA 4.949 4.949 4.357 0.592 RESID 10 (N): CA 52.520 52.520 52.693 -0.173 RESID 10 (N): CB 39.990 39.990 37.156 2.834 RESID 10 (N): H 8.171 8.171 8.041 0.130 RESID 11 (A): N 128.949 128.949 127.491 1.458 RESID 11 (A): HA 4.236 4.236 3.517 0.719 RESID 11 (A): CA 55.476 55.476 54.597 0.879 RESID 11 (A): CB 19.440 19.440 18.795 0.645 RESID 11 (A): H 9.105 9.105 7.687 1.418 RESID 12 (E): N 117.291 117.291 118.047 -0.756 RESID 12 (E): HA 4.474 4.474 3.954 0.520 RESID 12 (E): CA 57.724 57.724 58.851 -1.127 RESID 12 (E): CB 31.477 31.477 29.097 2.380 RESID 12 (E): H 8.023 8.023 8.420 -0.397 RESID 13 (K): N 116.096 116.096 115.831 0.265 RESID 13 (K): HA 4.277 4.277 4.197 0.080 RESID 13 (K): CA 57.285 57.285 56.284 1.001 RESID 13 (K): CB 34.493 34.493 33.375 1.118 RESID 13 (K): H 7.437 7.437 7.988 -0.551 RESID 14 (G): N 107.751 107.751 106.501 1.250 RESID 14 (G): CA 47.239 47.239 44.889 2.350 RESID 14 (G): H 8.185 8.185 8.053 0.132 RESID 15 (Y): N 112.589 112.589 117.302 -4.713 RESID 15 (Y): HA 4.936 4.936 5.516 -0.580 RESID 15 (Y): CA 56.020 56.020 55.057 0.963 RESID 15 (Y): CB 43.074 43.074 40.766 2.308 RESID 15 (Y): H 6.666 6.666 7.540 -0.874 RESID 16 (G): N 105.623 105.623 105.837 -0.214 RESID 16 (G): CA 45.959 45.959 45.470 0.489 RESID 16 (G): H 8.022 8.022 8.738 -0.716 RESID 17 (F): N 115.128 115.128 117.805 -2.677 RESID 17 (F): HA 5.039 5.039 5.119 -0.080 RESID 17 (F): CA 57.509 57.509 56.576 0.933 RESID 17 (F): CB 46.284 46.284 43.035 3.249 RESID 17 (F): H 7.810 7.810 7.775 0.035 RESID 18 (I): N 121.714 121.714 122.401 -0.687 RESID 18 (I): HA 4.134 4.134 4.017 0.117 RESID 18 (I): CA 60.454 60.454 60.747 -0.293 RESID 18 (I): CB 42.821 42.821 39.026 3.796 RESID 18 (I): H 9.407 9.407 7.817 1.590 RESID 19 (Q): N 126.901 126.901 122.556 4.345 RESID 19 (Q): HA 4.155 4.155 4.722 -0.567 RESID 19 (Q): CA 60.293 60.293 53.410 6.883 RESID 19 (Q): CB 31.390 31.390 30.268 1.122 RESID 19 (Q): H 9.353 9.353 8.285 1.068 RESID 20 (Q): HA 4.717 4.717 4.436 0.281 RESID 21 (E): N 123.394 123.394 118.928 4.466 RESID 21 (E): HA 4.629 4.629 4.126 0.503 RESID 21 (E): CA 57.470 57.470 58.969 -1.499 RESID 21 (E): CB 31.380 31.380 29.495 1.885 RESID 21 (E): H 9.202 9.202 8.790 0.412 RESID 22 (E): N 117.042 117.042 118.074 -1.032 RESID 22 (E): HA 4.544 4.544 4.397 0.147 RESID 22 (E): CA 54.711 54.711 55.853 -1.142 RESID 22 (E): H 7.989 7.989 8.244 -0.255 RESID 23 (G): N 107.576 107.576 111.355 -3.779 RESID 23 (G): CA 46.685 46.685 45.138 1.547 RESID 23 (G): H 7.672 7.672 8.078 -0.406 RESID 24 (P): HA 4.134 4.134 4.435 -0.301 RESID 24 (P): CA 57.854 57.854 63.559 -5.705 RESID 24 (P): CB 34.042 34.042 32.842 1.200 RESID 25 (D): N 118.400 118.400 118.128 0.272 RESID 25 (D): HA 4.796 4.796 4.824 -0.028 RESID 25 (D): CA 56.353 56.353 54.398 1.955 RESID 25 (D): CB 42.201 42.201 41.949 0.252 RESID 25 (D): H 7.974 7.974 8.325 -0.351 RESID 26 (V): N 121.011 121.011 122.650 -1.639 RESID 26 (V): HA 4.302 4.302 4.448 -0.146 RESID 26 (V): CA 61.853 61.853 59.666 2.188 RESID 26 (V): CB 35.914 35.914 34.435 1.479 RESID 26 (V): H 9.319 9.319 8.288 1.031 RESID 27 (F): N 130.309 130.309 128.442 1.867 RESID 27 (F): HA 3.416 3.416 3.994 -0.578 RESID 27 (F): CA 59.329 59.329 55.471 3.857 RESID 27 (F): CB 41.293 41.293 39.984 1.309 RESID 27 (F): H 8.575 8.575 8.173 0.402 RESID 28 (V): N 124.445 124.445 122.676 1.769 RESID 28 (V): HA 4.365 4.365 4.816 -0.451 RESID 28 (V): CA 58.593 58.593 59.850 -1.257 RESID 28 (V): CB 34.902 34.902 35.661 -0.759 RESID 28 (V): H 7.785 7.785 8.469 -0.684 RESID 29 (H): N 127.048 127.048 122.798 4.250 RESID 29 (H): HA 4.585 4.585 5.408 -0.823 RESID 29 (H): CA 56.491 56.491 54.710 1.781 RESID 29 (H): CB 34.931 34.931 34.122 0.809 RESID 29 (H): H 8.538 8.538 8.481 0.057 RESID 30 (F): N 123.381 123.381 121.029 2.352 RESID 30 (F): HA 3.919 3.919 4.714 -0.795 RESID 30 (F): CA 60.871 60.871 60.408 0.463 RESID 30 (F): CB 38.312 38.312 39.149 -0.837 RESID 30 (F): H 8.331 8.331 9.157 -0.826 RESID 31 (T): N 117.402 117.402 112.024 5.378 RESID 31 (T): HA 3.656 3.656 3.870 -0.214 RESID 31 (T): CA 60.891 60.891 61.134 -0.243 RESID 31 (T): CB 63.467 63.467 67.381 -3.914 RESID 31 (T): H 7.606 7.606 8.017 -0.411 RESID 32 (A): N 124.423 124.423 122.113 2.310 RESID 32 (A): HA 4.391 4.391 4.625 -0.234 RESID 32 (A): CA 53.470 53.470 51.273 2.197 RESID 32 (A): CB 21.720 21.720 20.999 0.721 RESID 32 (A): H 8.045 8.045 7.816 0.229 RESID 33 (I): N 119.413 119.413 120.380 -0.967 RESID 33 (I): HA 3.882 3.882 4.082 -0.200 RESID 33 (I): CA 63.630 63.630 61.689 1.941 RESID 33 (I): CB 38.791 38.791 38.539 0.251 RESID 33 (I): H 7.471 7.471 7.310 0.161 RESID 34 (E): N 127.220 127.220 128.270 -1.050 RESID 34 (E): HA 4.306 4.306 4.638 -0.332 RESID 34 (E): CA 56.291 56.291 55.017 1.274 RESID 34 (E): CB 29.910 29.910 29.154 0.756 RESID 34 (E): H 8.973 8.973 8.255 0.718 RESID 35 (A): N 119.122 119.122 124.566 -5.444 RESID 35 (A): HA 4.622 4.622 4.517 0.105 RESID 35 (A): CA 54.150 54.150 50.832 3.318 RESID 35 (A): CB 19.827 19.827 20.841 -1.014 RESID 35 (A): H 7.557 7.557 7.759 -0.202 RESID 36 (D): N 121.814 121.814 120.600 1.214 RESID 36 (D): HA 4.575 4.575 4.710 -0.135 RESID 36 (D): CA 55.982 55.982 53.413 2.569 RESID 36 (D): CB 41.691 41.691 39.714 1.977 RESID 36 (D): H 8.582 8.582 8.613 -0.031 RESID 37 (G): N 109.101 109.101 110.379 -1.278 RESID 37 (G): CA 46.108 46.108 44.553 1.555 RESID 37 (G): H 8.297 8.297 7.542 0.755 RESID 38 (F): N 121.524 121.524 124.913 -3.389 RESID 38 (F): HA 4.050 4.050 4.476 -0.426 RESID 38 (F): CA 59.050 59.050 57.410 1.640 RESID 38 (F): CB 39.273 39.273 38.939 0.334 RESID 38 (F): H 7.972 7.972 8.225 -0.253 RESID 40 (T): HA 3.776 3.776 4.317 -0.541 RESID 40 (T): CA 57.432 57.432 60.302 -2.870 RESID 40 (T): CB 64.914 64.914 71.367 -6.453 RESID 40 (T): H 7.370 7.370 7.984 -0.614 RESID 41 (L): N 119.141 119.141 120.910 -1.769 RESID 41 (L): HA 4.433 4.433 4.439 -0.006 RESID 41 (L): CA 53.621 53.621 53.263 0.358 RESID 41 (L): CB 46.674 46.674 44.511 2.163 RESID 41 (L): H 5.887 5.887 7.953 -2.066 RESID 42 (N): N 119.111 119.111 120.834 -1.723 RESID 42 (N): HA 4.948 4.948 4.919 0.029 RESID 42 (N): CA 53.539 53.539 52.584 0.956 RESID 42 (N): CB 43.818 43.818 41.099 2.719 RESID 42 (N): H 8.211 8.211 8.607 -0.396 RESID 43 (E): N 121.200 121.200 125.097 -3.897 RESID 43 (E): HA 3.559 3.559 3.970 -0.411 RESID 43 (E): CA 59.148 59.148 58.054 1.094 RESID 43 (E): CB 30.122 30.122 29.589 0.533 RESID 43 (E): H 8.662 8.662 9.038 -0.376 RESID 44 (G): N 114.013 114.013 115.827 -1.814 RESID 44 (G): CA 46.041 46.041 44.768 1.273 RESID 44 (G): H 9.091 9.091 8.731 0.360 RESID 45 (E): N 121.040 121.040 120.426 0.614 RESID 45 (E): HA 4.172 4.172 4.582 -0.410 RESID 45 (E): CA 57.353 57.353 54.283 3.070 RESID 45 (E): CB 31.022 31.022 32.188 -1.166 RESID 45 (E): H 7.760 7.760 7.846 -0.086 RESID 46 (H): N 126.336 126.336 120.322 6.014 RESID 46 (H): HA 5.013 5.013 4.698 0.315 RESID 46 (H): CA 57.532 57.532 56.089 1.443 RESID 46 (H): CB 33.691 33.691 30.495 3.196 RESID 46 (H): H 8.785 8.785 8.183 0.602 RESID 47 (V): N 115.822 115.822 114.448 1.374 RESID 47 (V): HA 5.355 5.355 4.946 0.409 RESID 47 (V): CA 59.702 59.702 60.540 -0.838 RESID 47 (V): CB 37.630 37.630 35.539 2.091 RESID 47 (V): H 8.605 8.605 8.957 -0.352 RESID 48 (E): N 114.820 114.820 125.224 -10.404 RESID 48 (E): HA 4.641 4.641 4.940 -0.299 RESID 48 (E): CA 56.694 56.694 54.849 1.845 RESID 48 (E): CB 26.902 26.902 31.983 -5.081 RESID 48 (E): H 9.124 9.124 8.364 0.760 RESID 49 (F): N 117.334 117.334 123.604 -6.270 RESID 49 (F): HA 5.227 5.227 5.611 -0.384 RESID 49 (F): CA 57.340 57.340 54.501 2.839 RESID 49 (F): CB 41.130 41.130 42.291 -1.161 RESID 49 (F): H 8.663 8.663 8.728 -0.065 RESID 50 (E): N 110.733 110.733 121.836 -11.103 RESID 50 (E): HA 5.062 5.062 4.616 0.446 RESID 50 (E): CA 60.980 60.980 54.982 5.998 RESID 50 (E): CB 31.200 31.200 30.566 0.634 RESID 50 (E): H 8.979 8.979 8.538 0.441 RESID 51 (V): N 121.323 121.323 120.976 0.347 RESID 51 (V): HA 4.698 4.698 4.635 0.063 RESID 51 (V): CA 62.093 62.093 62.797 -0.704 RESID 51 (V): CB 39.642 39.642 32.172 7.470 RESID 51 (V): H 8.694 8.694 8.320 0.374 RESID 52 (E): N 127.810 127.810 128.764 -0.954 RESID 52 (E): HA 4.678 4.678 4.906 -0.228 RESID 52 (E): CA 54.882 54.882 52.794 2.088 RESID 52 (E): CB 32.361 32.361 32.208 0.153 RESID 52 (E): H 9.189 9.189 8.302 0.887 RESID 54 (G): H 9.310 9.310 8.603 0.707 RESID 55 (R): N 118.520 118.520 120.233 -1.713 RESID 55 (R): HA 4.520 4.520 4.539 -0.019 RESID 55 (R): CA 58.981 58.981 55.746 3.235 RESID 55 (R): CB 34.244 34.244 33.029 1.215 RESID 55 (R): H 8.772 8.772 8.177 0.595 RESID 56 (G): N 112.512 112.512 107.006 5.506 RESID 56 (G): CA 45.291 45.291 43.977 1.314 RESID 56 (G): H 7.742 7.742 7.688 0.054 RESID 57 (G): N 123.924 123.924 109.166 14.758 RESID 57 (G): CA 45.523 45.523 47.279 -1.756 RESID 57 (G): H 8.634 8.634 8.266 0.368 RESID 58 (K): N 115.021 115.021 120.432 -5.411 RESID 58 (K): HA 4.338 4.338 4.568 -0.230 RESID 58 (K): CA 56.073 56.073 56.385 -0.312 RESID 58 (K): CB 32.932 32.932 33.118 -0.187 RESID 58 (K): H 8.417 8.417 8.285 0.132 RESID 59 (G): N 108.720 108.720 106.310 2.410 RESID 59 (G): CA 45.092 45.092 45.260 -0.168 RESID 59 (G): H 7.423 7.423 7.849 -0.426 RESID 60 (P): HA 4.871 4.871 4.927 -0.056 RESID 60 (P): CA 63.188 63.188 62.656 0.532 RESID 60 (P): CB 32.890 32.890 31.254 1.636 RESID 61 (Q): N 125.701 125.701 125.155 0.546 RESID 61 (Q): HA 5.180 5.180 4.976 0.204 RESID 61 (Q): CA 51.872 51.872 53.446 -1.574 RESID 61 (Q): CB 23.253 23.253 32.812 -9.559 RESID 61 (Q): H 8.794 8.794 8.127 0.667 RESID 62 (A): N 122.421 122.421 126.865 -4.444 RESID 62 (A): HA 5.049 5.049 4.519 0.530 RESID 62 (A): CA 51.941 51.941 52.065 -0.124 RESID 62 (A): CB 20.920 20.920 17.147 3.773 RESID 62 (A): H 8.898 8.898 8.666 0.232 RESID 63 (K): N 109.000 109.000 118.924 -9.924 RESID 63 (K): HA 4.612 4.612 3.990 0.622 RESID 63 (K): CA 54.221 54.221 58.556 -4.335 RESID 63 (K): H 9.279 9.279 8.070 1.209 RESID 64 (K): N 116.512 116.512 119.201 -2.689 RESID 64 (K): HA 4.129 4.129 4.457 -0.328 RESID 64 (K): CA 55.271 55.271 55.403 -0.132 RESID 64 (K): CB 38.800 38.800 33.902 4.898 RESID 64 (K): H 9.248 9.248 7.434 1.814 RESID 65 (V): N 118.120 118.120 125.674 -7.554 RESID 65 (V): HA 4.648 4.648 5.205 -0.557 RESID 65 (V): CA 64.231 64.231 60.000 4.231 RESID 65 (V): CB 32.272 32.272 35.173 -2.901 RESID 65 (V): H 8.162 8.162 8.061 0.101 RESID 66 (R): N 120.932 120.932 124.362 -3.430 RESID 66 (R): HA 4.763 4.763 5.042 -0.279 RESID 66 (R): CA 60.393 60.393 53.501 6.892 RESID 66 (R): CB 32.512 32.512 34.824 -2.312 RESID 66 (R): H 9.023 9.023 9.011 0.012 RESID 67 (R): N 119.710 119.710 123.309 -3.599 RESID 67 (R): HA 4.627 4.627 4.308 0.319 RESID 67 (R): CA 60.391 60.391 56.432 3.959 RESID 67 (R): CB 34.533 34.533 30.728 3.805 RESID 67 (R): H 8.798 8.798 8.621 0.177 N HA C CA CB H RESID 3 (K): -12.775 0.858 ----- 5.609 -3.362 -0.786 RESID 4 (G): -1.198 ----- ----- 1.453 ----- 0.218 RESID 5 (T): 5.796 0.034 ----- -1.720 2.609 0.074 RESID 6 (V): 3.886 -0.469 ----- 4.387 -1.418 0.418 RESID 7 (K): -25.205 -0.336 ----- 3.195 0.163 0.963 RESID 8 (W): -6.253 -0.099 ----- 0.126 1.080 0.146 RESID 9 (F): -4.558 -0.662 ----- 3.842 2.214 0.671 RESID 10 (N): 0.758 0.592 ----- -0.173 2.834 0.130 RESID 11 (A): 1.458 0.719 ----- 0.879 0.645 1.418 RESID 12 (E): -0.756 0.520 ----- -1.127 2.380 -0.397 RESID 13 (K): 0.265 0.080 ----- 1.001 1.118 -0.551 RESID 14 (G): 1.250 ----- ----- 2.350 ----- 0.132 RESID 15 (Y): -4.713 -0.580 ----- 0.963 2.308 -0.874 RESID 16 (G): -0.214 ----- ----- 0.489 ----- -0.716 RESID 17 (F): -2.677 -0.080 ----- 0.933 3.249 0.035 RESID 18 (I): -0.687 0.117 ----- -0.293 3.796 1.590 RESID 19 (Q): 4.345 -0.567 ----- 6.883 1.122 1.068 RESID 20 (Q): ----- 0.281 ----- ----- ----- ----- RESID 21 (E): 4.466 0.503 ----- -1.499 1.885 0.412 RESID 22 (E): -1.032 0.147 ----- -1.142 ----- -0.255 RESID 23 (G): -3.779 ----- ----- 1.547 ----- -0.406 RESID 24 (P): ----- -0.301 ----- -5.705 1.200 ----- RESID 25 (D): 0.272 -0.028 ----- 1.955 0.252 -0.351 RESID 26 (V): -1.639 -0.146 ----- 2.188 1.479 1.031 RESID 27 (F): 1.867 -0.578 ----- 3.857 1.309 0.402 RESID 28 (V): 1.769 -0.451 ----- -1.257 -0.759 -0.684 RESID 29 (H): 4.250 -0.823 ----- 1.781 0.809 0.057 RESID 30 (F): 2.352 -0.795 ----- 0.463 -0.837 -0.826 RESID 31 (T): 5.378 -0.214 ----- -0.243 -3.914 -0.411 RESID 32 (A): 2.310 -0.234 ----- 2.197 0.721 0.229 RESID 33 (I): -0.967 -0.200 ----- 1.941 0.251 0.161 RESID 34 (E): -1.050 -0.332 ----- 1.274 0.756 0.718 RESID 35 (A): -5.444 0.105 ----- 3.318 -1.014 -0.202 RESID 36 (D): 1.214 -0.135 ----- 2.569 1.977 -0.031 RESID 37 (G): -1.278 ----- ----- 1.555 ----- 0.755 RESID 38 (F): -3.389 -0.426 ----- 1.640 0.334 -0.253 RESID 40 (T): ----- -0.541 ----- -2.870 -6.453 -0.614 RESID 41 (L): -1.769 -0.006 ----- 0.358 2.163 -2.066 RESID 42 (N): -1.723 0.029 ----- 0.956 2.719 -0.396 RESID 43 (E): -3.897 -0.411 ----- 1.094 0.533 -0.376 RESID 44 (G): -1.814 ----- ----- 1.273 ----- 0.360 RESID 45 (E): 0.614 -0.410 ----- 3.070 -1.166 -0.086 RESID 46 (H): 6.014 0.315 ----- 1.443 3.196 0.602 RESID 47 (V): 1.374 0.409 ----- -0.838 2.091 -0.352 RESID 48 (E): -10.404 -0.299 ----- 1.845 -5.081 0.760 RESID 49 (F): -6.270 -0.384 ----- 2.839 -1.161 -0.065 RESID 50 (E): -11.103 0.446 ----- 5.998 0.634 0.441 RESID 51 (V): 0.347 0.063 ----- -0.704 7.470 0.374 RESID 52 (E): -0.954 -0.228 ----- 2.088 0.153 0.887 RESID 54 (G): ----- ----- ----- ----- ----- 0.707 RESID 55 (R): -1.713 -0.019 ----- 3.235 1.215 0.595 RESID 56 (G): 5.506 ----- ----- 1.314 ----- 0.054 RESID 57 (G): 14.758 ----- ----- -1.756 ----- 0.368 RESID 58 (K): -5.411 -0.230 ----- -0.312 -0.187 0.132 RESID 59 (G): 2.410 ----- ----- -0.168 ----- -0.426 RESID 60 (P): ----- -0.056 ----- 0.532 1.636 ----- RESID 61 (Q): 0.546 0.204 ----- -1.574 -9.559 0.667 RESID 62 (A): -4.444 0.530 ----- -0.124 3.773 0.232 RESID 63 (K): -9.924 0.622 ----- -4.335 ----- 1.209 RESID 64 (K): -2.689 -0.328 ----- -0.132 4.898 1.814 RESID 65 (V): -7.554 -0.557 ----- 4.231 -2.901 0.101 RESID 66 (R): -3.430 -0.279 ----- 6.892 -2.312 0.012 RESID 67 (R): -3.599 0.319 ----- 3.959 3.805 0.177 DATA CS_STAT_INFO N RMS: 5.736 ppm Count: 59 Average Difference: 1.352 +/- 5.623 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 74 Average Difference: -0.004 +/- 0.522 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.645 ppm Count: 62 Average Difference: -1.194 +/- 2.379 ppm DATA CS_STAT_INFO CB RMS: 2.881 ppm Count: 51 Average Difference: -0.530 +/- 2.860 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 61 Average Difference: -0.151 +/- 0.664 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.583 1.417 RESID 2 (K): HA 4.582 4.582 4.562 0.020 RESID 2 (K): CA 54.395 54.395 53.484 0.911 RESID 2 (K): CB 34.710 34.710 35.283 -0.573 RESID 2 (K): H 8.628 8.628 8.293 0.335 RESID 3 (K): N 107.200 107.200 119.365 -12.165 RESID 3 (K): HA 5.443 5.443 4.551 0.892 RESID 3 (K): CA 60.714 60.714 55.021 5.693 RESID 3 (K): CB 32.400 32.400 36.243 -3.843 RESID 3 (K): H 7.657 7.657 8.364 -0.707 RESID 4 (G): N 108.916 108.916 110.067 -1.151 RESID 4 (G): CA 47.085 47.085 45.807 1.278 RESID 4 (G): H 8.951 8.951 8.756 0.195 RESID 5 (T): N 119.459 119.459 114.377 5.082 RESID 5 (T): HA 5.063 5.063 4.913 0.150 RESID 5 (T): CA 59.310 59.310 60.832 -1.522 RESID 5 (T): CB 72.727 72.727 70.139 2.588 RESID 5 (T): H 8.199 8.199 8.150 0.049 RESID 6 (V): N 126.647 126.647 122.807 3.840 RESID 6 (V): HA 3.530 3.530 3.908 -0.378 RESID 6 (V): CA 65.690 65.690 61.768 3.922 RESID 6 (V): CB 32.288 32.288 33.177 -0.889 RESID 6 (V): H 8.818 8.818 8.498 0.320 RESID 7 (K): N 104.469 104.469 128.616 -24.147 RESID 7 (K): HA 4.151 4.151 4.428 -0.277 RESID 7 (K): CA 59.757 59.757 56.417 3.340 RESID 7 (K): CB 34.977 34.977 35.039 -0.062 RESID 7 (K): H 9.139 9.139 8.281 0.858 RESID 8 (W): N 110.745 110.745 116.625 -5.880 RESID 8 (W): HA 4.580 4.580 4.701 -0.121 RESID 8 (W): CA 57.229 57.229 57.278 -0.049 RESID 8 (W): CB 31.583 31.583 29.494 2.089 RESID 8 (W): H 7.427 7.427 7.367 0.060 RESID 9 (F): N 120.922 120.922 125.957 -5.035 RESID 9 (F): HA 4.149 4.149 4.748 -0.599 RESID 9 (F): CA 60.381 60.381 57.040 3.341 RESID 9 (F): CB 42.933 42.933 41.131 1.802 RESID 9 (F): H 9.247 9.247 8.518 0.729 RESID 10 (N): N 127.119 127.119 126.336 0.783 RESID 10 (N): HA 4.949 4.949 4.510 0.439 RESID 10 (N): CA 52.520 52.520 52.174 0.346 RESID 10 (N): CB 39.990 39.990 37.748 2.242 RESID 10 (N): H 8.171 8.171 8.027 0.144 RESID 11 (A): N 128.949 128.949 128.491 0.458 RESID 11 (A): HA 4.236 4.236 4.087 0.149 RESID 11 (A): CA 55.476 55.476 54.291 1.185 RESID 11 (A): CB 19.440 19.440 18.732 0.708 RESID 11 (A): H 9.105 9.105 8.145 0.960 RESID 12 (E): N 117.291 117.291 117.912 -0.621 RESID 12 (E): HA 4.474 4.474 4.129 0.345 RESID 12 (E): CA 57.724 57.724 58.460 -0.736 RESID 12 (E): CB 31.477 31.477 29.526 1.951 RESID 12 (E): H 8.023 8.023 7.969 0.054 RESID 13 (K): N 116.096 116.096 115.528 0.568 RESID 13 (K): HA 4.277 4.277 4.358 -0.081 RESID 13 (K): CA 57.285 57.285 56.306 0.979 RESID 13 (K): CB 34.493 34.493 34.091 0.402 RESID 13 (K): H 7.437 7.437 8.281 -0.844 RESID 14 (G): N 107.751 107.751 107.024 0.727 RESID 14 (G): CA 47.239 47.239 44.987 2.252 RESID 14 (G): H 8.185 8.185 8.169 0.016 RESID 15 (Y): N 112.589 112.589 116.479 -3.890 RESID 15 (Y): HA 4.936 4.936 5.293 -0.357 RESID 15 (Y): CA 56.020 56.020 55.022 0.998 RESID 15 (Y): CB 43.074 43.074 40.526 2.548 RESID 15 (Y): H 6.666 6.666 7.411 -0.745 RESID 16 (G): N 105.623 105.623 105.704 -0.081 RESID 16 (G): CA 45.959 45.959 45.318 0.641 RESID 16 (G): H 8.022 8.022 8.497 -0.475 RESID 17 (F): N 115.128 115.128 116.854 -1.726 RESID 17 (F): HA 5.039 5.039 4.998 0.041 RESID 17 (F): CA 57.509 57.509 56.492 1.017 RESID 17 (F): CB 46.284 46.284 42.993 3.291 RESID 17 (F): H 7.810 7.810 7.809 0.001 RESID 18 (I): N 121.714 121.714 121.930 -0.216 RESID 18 (I): HA 4.134 4.134 4.041 0.093 RESID 18 (I): CA 60.454 60.454 60.947 -0.493 RESID 18 (I): CB 42.821 42.821 38.997 3.824 RESID 18 (I): H 9.407 9.407 7.973 1.434 RESID 19 (Q): N 126.901 126.901 125.446 1.455 RESID 19 (Q): HA 4.155 4.155 4.726 -0.571 RESID 19 (Q): CA 60.293 60.293 53.639 6.654 RESID 19 (Q): CB 31.390 31.390 29.699 1.691 RESID 19 (Q): H 9.353 9.353 8.359 0.994 RESID 20 (Q): HA 4.717 4.717 4.335 0.382 RESID 21 (E): N 123.394 123.394 119.270 4.124 RESID 21 (E): HA 4.629 4.629 4.029 0.600 RESID 21 (E): CA 57.470 57.470 58.971 -1.500 RESID 21 (E): CB 31.380 31.380 29.418 1.962 RESID 21 (E): H 9.202 9.202 8.853 0.349 RESID 22 (E): N 117.042 117.042 118.086 -1.044 RESID 22 (E): HA 4.544 4.544 4.379 0.165 RESID 22 (E): CA 54.711 54.711 55.939 -1.228 RESID 22 (E): H 7.989 7.989 8.161 -0.172 RESID 23 (G): N 107.576 107.576 111.316 -3.740 RESID 23 (G): CA 46.685 46.685 45.032 1.653 RESID 23 (G): H 7.672 7.672 8.003 -0.331 RESID 24 (P): HA 4.134 4.134 4.467 -0.333 RESID 24 (P): CA 57.854 57.854 64.000 -6.146 RESID 24 (P): CB 34.042 34.042 32.682 1.359 RESID 25 (D): N 118.400 118.400 117.270 1.130 RESID 25 (D): HA 4.796 4.796 4.693 0.103 RESID 25 (D): CA 56.353 56.353 53.934 2.419 RESID 25 (D): CB 42.201 42.201 40.401 1.800 RESID 25 (D): H 7.974 7.974 8.146 -0.172 RESID 26 (V): N 121.011 121.011 121.107 -0.096 RESID 26 (V): HA 4.302 4.302 4.576 -0.274 RESID 26 (V): CA 61.853 61.853 60.787 1.066 RESID 26 (V): CB 35.914 35.914 35.521 0.393 RESID 26 (V): H 9.319 9.319 8.267 1.052 RESID 27 (F): N 130.309 130.309 128.299 2.010 RESID 27 (F): HA 3.416 3.416 4.100 -0.684 RESID 27 (F): CA 59.329 59.329 55.243 4.086 RESID 27 (F): CB 41.293 41.293 40.850 0.443 RESID 27 (F): H 8.575 8.575 8.352 0.223 RESID 28 (V): N 124.445 124.445 123.825 0.620 RESID 28 (V): HA 4.365 4.365 4.785 -0.420 RESID 28 (V): CA 58.593 58.593 59.200 -0.607 RESID 28 (V): CB 34.902 34.902 35.482 -0.580 RESID 28 (V): H 7.785 7.785 8.309 -0.524 RESID 29 (H): N 127.048 127.048 123.917 3.131 RESID 29 (H): HA 4.585 4.585 5.262 -0.677 RESID 29 (H): CA 56.491 56.491 54.761 1.730 RESID 29 (H): CB 34.931 34.931 33.988 0.943 RESID 29 (H): H 8.538 8.538 8.380 0.158 RESID 30 (F): N 123.381 123.381 120.249 3.132 RESID 30 (F): HA 3.919 3.919 4.988 -1.069 RESID 30 (F): CA 60.871 60.871 60.156 0.715 RESID 30 (F): CB 38.312 38.312 39.037 -0.725 RESID 30 (F): H 8.331 8.331 8.949 -0.618 RESID 31 (T): N 117.402 117.402 112.890 4.512 RESID 31 (T): HA 3.656 3.656 3.910 -0.254 RESID 31 (T): CA 60.891 60.891 62.920 -2.029 RESID 31 (T): CB 63.467 63.467 67.703 -4.236 RESID 31 (T): H 7.606 7.606 7.915 -0.309 RESID 32 (A): N 124.423 124.423 121.490 2.933 RESID 32 (A): HA 4.391 4.391 4.637 -0.246 RESID 32 (A): CA 53.470 53.470 51.284 2.186 RESID 32 (A): CB 21.720 21.720 20.872 0.848 RESID 32 (A): H 8.045 8.045 7.845 0.200 RESID 33 (I): N 119.413 119.413 119.491 -0.078 RESID 33 (I): HA 3.882 3.882 4.079 -0.197 RESID 33 (I): CA 63.630 63.630 61.875 1.755 RESID 33 (I): CB 38.791 38.791 38.548 0.243 RESID 33 (I): H 7.471 7.471 7.336 0.135 RESID 34 (E): N 127.220 127.220 128.018 -0.798 RESID 34 (E): HA 4.306 4.306 4.563 -0.257 RESID 34 (E): CA 56.291 56.291 55.370 0.921 RESID 34 (E): CB 29.910 29.910 29.267 0.642 RESID 34 (E): H 8.973 8.973 8.494 0.479 RESID 35 (A): N 119.122 119.122 124.304 -5.182 RESID 35 (A): HA 4.622 4.622 4.612 0.010 RESID 35 (A): CA 54.150 54.150 51.241 2.909 RESID 35 (A): CB 19.827 19.827 21.184 -1.357 RESID 35 (A): H 7.557 7.557 7.755 -0.198 RESID 36 (D): N 121.814 121.814 121.732 0.082 RESID 36 (D): HA 4.575 4.575 4.726 -0.151 RESID 36 (D): CA 55.982 55.982 54.238 1.744 RESID 36 (D): CB 41.691 41.691 40.251 1.440 RESID 36 (D): H 8.582 8.582 8.698 -0.116 RESID 37 (G): N 109.101 109.101 110.257 -1.156 RESID 37 (G): CA 46.108 46.108 44.565 1.543 RESID 37 (G): H 8.297 8.297 7.706 0.591 RESID 38 (F): N 121.524 121.524 125.030 -3.506 RESID 38 (F): HA 4.050 4.050 4.444 -0.394 RESID 38 (F): CA 59.050 59.050 58.262 0.788 RESID 38 (F): CB 39.273 39.273 39.034 0.239 RESID 38 (F): H 7.972 7.972 8.643 -0.671 RESID 40 (T): HA 3.776 3.776 3.932 -0.156 RESID 40 (T): CA 57.432 57.432 59.787 -2.355 RESID 40 (T): CB 64.914 64.914 71.155 -6.241 RESID 40 (T): H 7.370 7.370 7.940 -0.570 RESID 41 (L): N 119.141 119.141 118.979 0.162 RESID 41 (L): HA 4.433 4.433 4.530 -0.097 RESID 41 (L): CA 53.621 53.621 53.191 0.430 RESID 41 (L): CB 46.674 46.674 43.041 3.634 RESID 41 (L): H 5.887 5.887 7.016 -1.129 RESID 42 (N): N 119.111 119.111 118.718 0.393 RESID 42 (N): HA 4.948 4.948 4.865 0.083 RESID 42 (N): CA 53.539 53.539 52.354 1.185 RESID 42 (N): CB 43.818 43.818 41.273 2.545 RESID 42 (N): H 8.211 8.211 8.369 -0.158 RESID 43 (E): N 121.200 121.200 124.993 -3.793 RESID 43 (E): HA 3.559 3.559 3.932 -0.373 RESID 43 (E): CA 59.148 59.148 58.200 0.948 RESID 43 (E): CB 30.122 30.122 29.443 0.679 RESID 43 (E): H 8.662 8.662 9.005 -0.343 RESID 44 (G): N 114.013 114.013 114.964 -0.951 RESID 44 (G): CA 46.041 46.041 44.795 1.246 RESID 44 (G): H 9.091 9.091 8.445 0.646 RESID 45 (E): N 121.040 121.040 121.137 -0.097 RESID 45 (E): HA 4.172 4.172 4.765 -0.593 RESID 45 (E): CA 57.353 57.353 54.117 3.236 RESID 45 (E): CB 31.022 31.022 32.227 -1.205 RESID 45 (E): H 7.760 7.760 7.976 -0.216 RESID 46 (H): N 126.336 126.336 120.117 6.219 RESID 46 (H): HA 5.013 5.013 4.661 0.352 RESID 46 (H): CA 57.532 57.532 56.101 1.431 RESID 46 (H): CB 33.691 33.691 30.679 3.012 RESID 46 (H): H 8.785 8.785 8.198 0.587 RESID 47 (V): N 115.822 115.822 115.542 0.280 RESID 47 (V): HA 5.355 5.355 4.885 0.470 RESID 47 (V): CA 59.702 59.702 59.906 -0.204 RESID 47 (V): CB 37.630 37.630 35.050 2.580 RESID 47 (V): H 8.605 8.605 8.839 -0.234 RESID 48 (E): N 114.820 114.820 125.366 -10.546 RESID 48 (E): HA 4.641 4.641 4.869 -0.228 RESID 48 (E): CA 56.694 56.694 54.734 1.960 RESID 48 (E): CB 26.902 26.902 32.045 -5.143 RESID 48 (E): H 9.124 9.124 8.401 0.723 RESID 49 (F): N 117.334 117.334 123.216 -5.882 RESID 49 (F): HA 5.227 5.227 5.619 -0.392 RESID 49 (F): CA 57.340 57.340 54.662 2.678 RESID 49 (F): CB 41.130 41.130 42.459 -1.329 RESID 49 (F): H 8.663 8.663 8.634 0.029 RESID 50 (E): N 110.733 110.733 122.580 -11.847 RESID 50 (E): HA 5.062 5.062 4.696 0.366 RESID 50 (E): CA 60.980 60.980 54.655 6.325 RESID 50 (E): CB 31.200 31.200 31.118 0.082 RESID 50 (E): H 8.979 8.979 8.489 0.490 RESID 51 (V): N 121.323 121.323 121.050 0.273 RESID 51 (V): HA 4.698 4.698 4.604 0.094 RESID 51 (V): CA 62.093 62.093 62.703 -0.610 RESID 51 (V): CB 39.642 39.642 31.983 7.659 RESID 51 (V): H 8.694 8.694 8.325 0.369 RESID 52 (E): N 127.810 127.810 128.783 -0.973 RESID 52 (E): HA 4.678 4.678 4.918 -0.240 RESID 52 (E): CA 54.882 54.882 52.248 2.634 RESID 52 (E): CB 32.361 32.361 32.018 0.343 RESID 52 (E): H 9.189 9.189 8.249 0.940 RESID 54 (G): H 9.310 9.310 8.587 0.723 RESID 55 (R): N 118.520 118.520 120.481 -1.961 RESID 55 (R): HA 4.520 4.520 4.452 0.068 RESID 55 (R): CA 58.981 58.981 55.851 3.130 RESID 55 (R): CB 34.244 34.244 32.652 1.592 RESID 55 (R): H 8.772 8.772 7.889 0.883 RESID 56 (G): N 112.512 112.512 107.386 5.126 RESID 56 (G): CA 45.291 45.291 44.676 0.615 RESID 56 (G): H 7.742 7.742 7.615 0.127 RESID 57 (G): N 123.924 123.924 109.320 14.604 RESID 57 (G): CA 45.523 45.523 46.870 -1.347 RESID 57 (G): H 8.634 8.634 8.256 0.378 RESID 58 (K): N 115.021 115.021 119.363 -4.342 RESID 58 (K): HA 4.338 4.338 4.505 -0.167 RESID 58 (K): CA 56.073 56.073 57.393 -1.320 RESID 58 (K): CB 32.932 32.932 34.847 -1.915 RESID 58 (K): H 8.417 8.417 8.381 0.036 RESID 59 (G): N 108.720 108.720 107.388 1.332 RESID 59 (G): CA 45.092 45.092 45.317 -0.225 RESID 59 (G): H 7.423 7.423 7.781 -0.358 RESID 60 (P): HA 4.871 4.871 5.003 -0.132 RESID 60 (P): CA 63.188 63.188 62.657 0.531 RESID 60 (P): CB 32.890 32.890 31.122 1.768 RESID 61 (Q): N 125.701 125.701 123.184 2.517 RESID 61 (Q): HA 5.180 5.180 5.187 -0.007 RESID 61 (Q): CA 51.872 51.872 53.201 -1.329 RESID 61 (Q): CB 23.253 23.253 32.228 -8.975 RESID 61 (Q): H 8.794 8.794 8.172 0.622 RESID 62 (A): N 122.421 122.421 121.644 0.777 RESID 62 (A): HA 5.049 5.049 4.717 0.332 RESID 62 (A): CA 51.941 51.941 51.396 0.545 RESID 62 (A): CB 20.920 20.920 17.761 3.159 RESID 62 (A): H 8.898 8.898 8.443 0.455 RESID 63 (K): N 109.000 109.000 120.603 -11.603 RESID 63 (K): HA 4.612 4.612 3.985 0.627 RESID 63 (K): CA 54.221 54.221 58.930 -4.709 RESID 63 (K): H 9.279 9.279 8.069 1.210 RESID 64 (K): N 116.512 116.512 118.713 -2.201 RESID 64 (K): HA 4.129 4.129 4.539 -0.410 RESID 64 (K): CA 55.271 55.271 54.830 0.441 RESID 64 (K): CB 38.800 38.800 33.374 5.426 RESID 64 (K): H 9.248 9.248 7.439 1.809 RESID 65 (V): N 118.120 118.120 125.720 -7.600 RESID 65 (V): HA 4.648 4.648 5.163 -0.515 RESID 65 (V): CA 64.231 64.231 60.440 3.791 RESID 65 (V): CB 32.272 32.272 35.447 -3.175 RESID 65 (V): H 8.162 8.162 8.302 -0.140 RESID 66 (R): N 120.932 120.932 124.669 -3.737 RESID 66 (R): HA 4.763 4.763 4.849 -0.086 RESID 66 (R): CA 60.393 60.393 53.998 6.395 RESID 66 (R): CB 32.512 32.512 34.836 -2.324 RESID 66 (R): H 9.023 9.023 9.120 -0.097 RESID 67 (R): N 119.710 119.710 124.097 -4.387 RESID 67 (R): HA 4.627 4.627 4.262 0.365 RESID 67 (R): CA 60.391 60.391 56.744 3.647 RESID 67 (R): CB 34.533 34.533 30.742 3.791 RESID 67 (R): H 8.798 8.798 8.641 0.157 N HA C CA CB H RESID 3 (K): -12.165 0.892 ----- 5.693 -3.843 -0.707 RESID 4 (G): -1.151 ----- ----- 1.278 ----- 0.195 RESID 5 (T): 5.082 0.150 ----- -1.522 2.588 0.049 RESID 6 (V): 3.840 -0.378 ----- 3.922 -0.889 0.320 RESID 7 (K): -24.147 -0.277 ----- 3.340 -0.062 0.858 RESID 8 (W): -5.880 -0.121 ----- -0.049 2.089 0.060 RESID 9 (F): -5.035 -0.599 ----- 3.341 1.802 0.729 RESID 10 (N): 0.783 0.439 ----- 0.346 2.242 0.144 RESID 11 (A): 0.458 0.149 ----- 1.185 0.708 0.960 RESID 12 (E): -0.621 0.345 ----- -0.736 1.951 0.054 RESID 13 (K): 0.568 -0.081 ----- 0.979 0.402 -0.844 RESID 14 (G): 0.727 ----- ----- 2.252 ----- 0.016 RESID 15 (Y): -3.890 -0.357 ----- 0.998 2.548 -0.745 RESID 16 (G): -0.081 ----- ----- 0.641 ----- -0.475 RESID 17 (F): -1.726 0.041 ----- 1.017 3.291 0.001 RESID 18 (I): -0.216 0.093 ----- -0.493 3.824 1.434 RESID 19 (Q): 1.455 -0.571 ----- 6.654 1.691 0.994 RESID 20 (Q): ----- 0.382 ----- ----- ----- ----- RESID 21 (E): 4.124 0.600 ----- -1.500 1.962 0.349 RESID 22 (E): -1.044 0.165 ----- -1.228 ----- -0.172 RESID 23 (G): -3.740 ----- ----- 1.653 ----- -0.331 RESID 24 (P): ----- -0.333 ----- -6.146 1.359 ----- RESID 25 (D): 1.130 0.103 ----- 2.419 1.800 -0.172 RESID 26 (V): -0.096 -0.274 ----- 1.066 0.393 1.052 RESID 27 (F): 2.010 -0.684 ----- 4.086 0.443 0.223 RESID 28 (V): 0.620 -0.420 ----- -0.607 -0.580 -0.524 RESID 29 (H): 3.131 -0.677 ----- 1.730 0.943 0.158 RESID 30 (F): 3.132 -1.069 ----- 0.715 -0.725 -0.618 RESID 31 (T): 4.512 -0.254 ----- -2.029 -4.236 -0.309 RESID 32 (A): 2.933 -0.246 ----- 2.186 0.848 0.200 RESID 33 (I): -0.078 -0.197 ----- 1.755 0.243 0.135 RESID 34 (E): -0.798 -0.257 ----- 0.921 0.642 0.479 RESID 35 (A): -5.182 0.010 ----- 2.909 -1.357 -0.198 RESID 36 (D): 0.082 -0.151 ----- 1.744 1.440 -0.116 RESID 37 (G): -1.156 ----- ----- 1.543 ----- 0.591 RESID 38 (F): -3.506 -0.394 ----- 0.788 0.239 -0.671 RESID 40 (T): ----- -0.156 ----- -2.355 -6.241 -0.570 RESID 41 (L): 0.162 -0.097 ----- 0.430 3.634 -1.129 RESID 42 (N): 0.393 0.083 ----- 1.185 2.545 -0.158 RESID 43 (E): -3.793 -0.373 ----- 0.948 0.679 -0.343 RESID 44 (G): -0.951 ----- ----- 1.246 ----- 0.646 RESID 45 (E): -0.097 -0.593 ----- 3.236 -1.205 -0.216 RESID 46 (H): 6.219 0.352 ----- 1.431 3.012 0.587 RESID 47 (V): 0.280 0.470 ----- -0.204 2.580 -0.234 RESID 48 (E): -10.546 -0.228 ----- 1.960 -5.143 0.723 RESID 49 (F): -5.882 -0.392 ----- 2.678 -1.329 0.029 RESID 50 (E): -11.847 0.366 ----- 6.325 0.082 0.490 RESID 51 (V): 0.273 0.094 ----- -0.610 7.659 0.369 RESID 52 (E): -0.973 -0.240 ----- 2.634 0.343 0.940 RESID 54 (G): ----- ----- ----- ----- ----- 0.723 RESID 55 (R): -1.961 0.068 ----- 3.130 1.592 0.883 RESID 56 (G): 5.126 ----- ----- 0.615 ----- 0.127 RESID 57 (G): 14.604 ----- ----- -1.347 ----- 0.378 RESID 58 (K): -4.342 -0.167 ----- -1.320 -1.915 0.036 RESID 59 (G): 1.332 ----- ----- -0.225 ----- -0.358 RESID 60 (P): ----- -0.132 ----- 0.531 1.768 ----- RESID 61 (Q): 2.517 -0.007 ----- -1.329 -8.975 0.622 RESID 62 (A): 0.777 0.332 ----- 0.545 3.159 0.455 RESID 63 (K): -11.603 0.627 ----- -4.709 ----- 1.210 RESID 64 (K): -2.201 -0.410 ----- 0.441 5.426 1.809 RESID 65 (V): -7.600 -0.515 ----- 3.791 -3.175 -0.140 RESID 66 (R): -3.737 -0.086 ----- 6.395 -2.324 -0.097 RESID 67 (R): -4.387 0.365 ----- 3.647 3.791 0.157 DATA CS_STAT_INFO N RMS: 5.566 ppm Count: 59 Average Difference: 1.233 +/- 5.474 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 74 Average Difference: -0.006 +/- 0.497 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.592 ppm Count: 62 Average Difference: -1.142 +/- 2.346 ppm DATA CS_STAT_INFO CB RMS: 2.907 ppm Count: 51 Average Difference: -0.532 +/- 2.887 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 61 Average Difference: -0.170 +/- 0.584 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 120.863 2.137 RESID 2 (K): HA 4.582 4.582 4.546 0.036 RESID 2 (K): CA 54.395 54.395 53.324 1.071 RESID 2 (K): CB 34.710 34.710 36.128 -1.418 RESID 2 (K): H 8.628 8.628 8.257 0.371 RESID 3 (K): N 107.200 107.200 119.604 -12.404 RESID 3 (K): HA 5.443 5.443 4.751 0.692 RESID 3 (K): CA 60.714 60.714 55.022 5.692 RESID 3 (K): CB 32.400 32.400 35.667 -3.268 RESID 3 (K): H 7.657 7.657 8.614 -0.957 RESID 4 (G): N 108.916 108.916 110.378 -1.462 RESID 4 (G): CA 47.085 47.085 45.514 1.571 RESID 4 (G): H 8.951 8.951 8.820 0.131 RESID 5 (T): N 119.459 119.459 114.027 5.432 RESID 5 (T): HA 5.063 5.063 4.950 0.113 RESID 5 (T): CA 59.310 59.310 61.138 -1.828 RESID 5 (T): CB 72.727 72.727 69.889 2.838 RESID 5 (T): H 8.199 8.199 8.156 0.043 RESID 6 (V): N 126.647 126.647 123.682 2.965 RESID 6 (V): HA 3.530 3.530 3.963 -0.433 RESID 6 (V): CA 65.690 65.690 61.400 4.290 RESID 6 (V): CB 32.288 32.288 33.486 -1.198 RESID 6 (V): H 8.818 8.818 8.364 0.454 RESID 7 (K): N 104.469 104.469 129.621 -25.152 RESID 7 (K): HA 4.151 4.151 4.474 -0.323 RESID 7 (K): CA 59.757 59.757 56.573 3.184 RESID 7 (K): CB 34.977 34.977 34.695 0.282 RESID 7 (K): H 9.139 9.139 8.139 1.000 RESID 8 (W): N 110.745 110.745 116.301 -5.556 RESID 8 (W): HA 4.580 4.580 4.732 -0.152 RESID 8 (W): CA 57.229 57.229 56.766 0.463 RESID 8 (W): CB 31.583 31.583 29.610 1.973 RESID 8 (W): H 7.427 7.427 7.374 0.053 RESID 9 (F): N 120.922 120.922 125.290 -4.368 RESID 9 (F): HA 4.149 4.149 4.721 -0.572 RESID 9 (F): CA 60.381 60.381 56.702 3.679 RESID 9 (F): CB 42.933 42.933 41.110 1.823 RESID 9 (F): H 9.247 9.247 8.505 0.742 RESID 10 (N): N 127.119 127.119 126.690 0.429 RESID 10 (N): HA 4.949 4.949 4.491 0.458 RESID 10 (N): CA 52.520 52.520 52.426 0.094 RESID 10 (N): CB 39.990 39.990 37.580 2.410 RESID 10 (N): H 8.171 8.171 8.131 0.040 RESID 11 (A): N 128.949 128.949 127.920 1.029 RESID 11 (A): HA 4.236 4.236 4.013 0.223 RESID 11 (A): CA 55.476 55.476 54.493 0.983 RESID 11 (A): CB 19.440 19.440 18.888 0.552 RESID 11 (A): H 9.105 9.105 8.112 0.993 RESID 12 (E): N 117.291 117.291 118.376 -1.085 RESID 12 (E): HA 4.474 4.474 4.060 0.414 RESID 12 (E): CA 57.724 57.724 58.772 -1.048 RESID 12 (E): CB 31.477 31.477 29.715 1.762 RESID 12 (E): H 8.023 8.023 8.171 -0.148 RESID 13 (K): N 116.096 116.096 116.451 -0.355 RESID 13 (K): HA 4.277 4.277 4.213 0.064 RESID 13 (K): CA 57.285 57.285 56.442 0.843 RESID 13 (K): CB 34.493 34.493 33.401 1.092 RESID 13 (K): H 7.437 7.437 7.720 -0.283 RESID 14 (G): N 107.751 107.751 107.009 0.742 RESID 14 (G): CA 47.239 47.239 44.821 2.418 RESID 14 (G): H 8.185 8.185 8.108 0.077 RESID 15 (Y): N 112.589 112.589 117.539 -4.950 RESID 15 (Y): HA 4.936 4.936 5.741 -0.805 RESID 15 (Y): CA 56.020 56.020 55.056 0.964 RESID 15 (Y): CB 43.074 43.074 40.996 2.078 RESID 15 (Y): H 6.666 6.666 7.567 -0.901 RESID 16 (G): N 105.623 105.623 105.704 -0.081 RESID 16 (G): CA 45.959 45.959 45.407 0.552 RESID 16 (G): H 8.022 8.022 8.780 -0.758 RESID 17 (F): N 115.128 115.128 117.503 -2.375 RESID 17 (F): HA 5.039 5.039 5.105 -0.066 RESID 17 (F): CA 57.509 57.509 56.583 0.926 RESID 17 (F): CB 46.284 46.284 42.903 3.381 RESID 17 (F): H 7.810 7.810 8.059 -0.249 RESID 18 (I): N 121.714 121.714 122.259 -0.545 RESID 18 (I): HA 4.134 4.134 4.021 0.113 RESID 18 (I): CA 60.454 60.454 60.577 -0.123 RESID 18 (I): CB 42.821 42.821 39.201 3.620 RESID 18 (I): H 9.407 9.407 7.962 1.445 RESID 19 (Q): N 126.901 126.901 123.387 3.514 RESID 19 (Q): HA 4.155 4.155 4.646 -0.491 RESID 19 (Q): CA 60.293 60.293 54.060 6.233 RESID 19 (Q): CB 31.390 31.390 30.626 0.764 RESID 19 (Q): H 9.353 9.353 8.152 1.202 RESID 20 (Q): HA 4.717 4.717 4.720 -0.003 RESID 21 (E): N 123.394 123.394 122.731 0.663 RESID 21 (E): HA 4.629 4.629 4.351 0.278 RESID 21 (E): CA 57.470 57.470 58.410 -0.940 RESID 21 (E): CB 31.380 31.380 29.827 1.553 RESID 21 (E): H 9.202 9.202 9.102 0.100 RESID 22 (E): N 117.042 117.042 118.312 -1.270 RESID 22 (E): HA 4.544 4.544 4.494 0.050 RESID 22 (E): CA 54.711 54.711 55.883 -1.172 RESID 22 (E): H 7.989 7.989 8.381 -0.392 RESID 23 (G): N 107.576 107.576 109.944 -2.368 RESID 23 (G): CA 46.685 46.685 44.718 1.967 RESID 23 (G): H 7.672 7.672 7.297 0.375 RESID 24 (P): HA 4.134 4.134 4.497 -0.363 RESID 24 (P): CA 57.854 57.854 62.681 -4.827 RESID 24 (P): CB 34.042 34.042 33.145 0.897 RESID 25 (D): N 118.400 118.400 119.603 -1.203 RESID 25 (D): HA 4.796 4.796 4.412 0.384 RESID 25 (D): CA 56.353 56.353 55.352 1.001 RESID 25 (D): CB 42.201 42.201 40.263 1.938 RESID 25 (D): H 7.974 7.974 8.555 -0.581 RESID 26 (V): N 121.011 121.011 119.814 1.197 RESID 26 (V): HA 4.302 4.302 4.256 0.046 RESID 26 (V): CA 61.853 61.853 59.605 2.248 RESID 26 (V): CB 35.914 35.914 34.775 1.139 RESID 26 (V): H 9.319 9.319 7.637 1.682 RESID 27 (F): N 130.309 130.309 126.980 3.329 RESID 27 (F): HA 3.416 3.416 3.983 -0.567 RESID 27 (F): CA 59.329 59.329 55.304 4.025 RESID 27 (F): CB 41.293 41.293 40.254 1.039 RESID 27 (F): H 8.575 8.575 8.269 0.306 RESID 28 (V): N 124.445 124.445 122.239 2.206 RESID 28 (V): HA 4.365 4.365 4.786 -0.421 RESID 28 (V): CA 58.593 58.593 59.967 -1.374 RESID 28 (V): CB 34.902 34.902 36.069 -1.167 RESID 28 (V): H 7.785 7.785 8.350 -0.565 RESID 29 (H): N 127.048 127.048 123.259 3.789 RESID 29 (H): HA 4.585 4.585 5.366 -0.781 RESID 29 (H): CA 56.491 56.491 54.052 2.439 RESID 29 (H): CB 34.931 34.931 33.694 1.236 RESID 29 (H): H 8.538 8.538 8.335 0.203 RESID 30 (F): N 123.381 123.381 121.243 2.138 RESID 30 (F): HA 3.919 3.919 4.779 -0.860 RESID 30 (F): CA 60.871 60.871 60.373 0.498 RESID 30 (F): CB 38.312 38.312 39.106 -0.794 RESID 30 (F): H 8.331 8.331 9.062 -0.731 RESID 31 (T): N 117.402 117.402 108.276 9.126 RESID 31 (T): HA 3.656 3.656 3.869 -0.213 RESID 31 (T): CA 60.891 60.891 61.472 -0.581 RESID 31 (T): CB 63.467 63.467 67.742 -4.275 RESID 31 (T): H 7.606 7.606 7.906 -0.300 RESID 32 (A): N 124.423 124.423 122.529 1.894 RESID 32 (A): HA 4.391 4.391 4.658 -0.267 RESID 32 (A): CA 53.470 53.470 51.437 2.033 RESID 32 (A): CB 21.720 21.720 20.972 0.748 RESID 32 (A): H 8.045 8.045 7.903 0.142 RESID 33 (I): N 119.413 119.413 120.249 -0.836 RESID 33 (I): HA 3.882 3.882 4.092 -0.210 RESID 33 (I): CA 63.630 63.630 62.003 1.627 RESID 33 (I): CB 38.791 38.791 38.913 -0.121 RESID 33 (I): H 7.471 7.471 7.354 0.117 RESID 34 (E): N 127.220 127.220 127.126 0.094 RESID 34 (E): HA 4.306 4.306 4.599 -0.293 RESID 34 (E): CA 56.291 56.291 55.206 1.085 RESID 34 (E): CB 29.910 29.910 29.628 0.282 RESID 34 (E): H 8.973 8.973 8.292 0.681 RESID 35 (A): N 119.122 119.122 124.183 -5.061 RESID 35 (A): HA 4.622 4.622 4.558 0.064 RESID 35 (A): CA 54.150 54.150 50.961 3.189 RESID 35 (A): CB 19.827 19.827 21.152 -1.325 RESID 35 (A): H 7.557 7.557 7.720 -0.163 RESID 36 (D): N 121.814 121.814 121.748 0.066 RESID 36 (D): HA 4.575 4.575 4.753 -0.178 RESID 36 (D): CA 55.982 55.982 54.229 1.753 RESID 36 (D): CB 41.691 41.691 39.502 2.189 RESID 36 (D): H 8.582 8.582 8.649 -0.067 RESID 37 (G): N 109.101 109.101 110.362 -1.261 RESID 37 (G): CA 46.108 46.108 44.727 1.381 RESID 37 (G): H 8.297 8.297 7.707 0.590 RESID 38 (F): N 121.524 121.524 126.143 -4.619 RESID 38 (F): HA 4.050 4.050 4.537 -0.487 RESID 38 (F): CA 59.050 59.050 56.886 2.164 RESID 38 (F): CB 39.273 39.273 39.438 -0.165 RESID 38 (F): H 7.972 7.972 8.459 -0.487 RESID 40 (T): HA 3.776 3.776 3.771 0.005 RESID 40 (T): CA 57.432 57.432 60.970 -3.538 RESID 40 (T): CB 64.914 64.914 70.264 -5.350 RESID 40 (T): H 7.370 7.370 7.801 -0.431 RESID 41 (L): N 119.141 119.141 119.532 -0.391 RESID 41 (L): HA 4.433 4.433 4.519 -0.086 RESID 41 (L): CA 53.621 53.621 53.061 0.560 RESID 41 (L): CB 46.674 46.674 43.269 3.405 RESID 41 (L): H 5.887 5.887 7.178 -1.291 RESID 42 (N): N 119.111 119.111 118.232 0.879 RESID 42 (N): HA 4.948 4.948 4.855 0.093 RESID 42 (N): CA 53.539 53.539 51.949 1.590 RESID 42 (N): CB 43.818 43.818 40.610 3.208 RESID 42 (N): H 8.211 8.211 8.324 -0.113 RESID 43 (E): N 121.200 121.200 124.852 -3.652 RESID 43 (E): HA 3.559 3.559 3.928 -0.369 RESID 43 (E): CA 59.148 59.148 58.218 0.930 RESID 43 (E): CB 30.122 30.122 29.547 0.575 RESID 43 (E): H 8.662 8.662 8.995 -0.333 RESID 44 (G): N 114.013 114.013 114.990 -0.977 RESID 44 (G): CA 46.041 46.041 44.833 1.208 RESID 44 (G): H 9.091 9.091 8.460 0.631 RESID 45 (E): N 121.040 121.040 121.132 -0.092 RESID 45 (E): HA 4.172 4.172 4.732 -0.560 RESID 45 (E): CA 57.353 57.353 54.134 3.219 RESID 45 (E): CB 31.022 31.022 32.178 -1.156 RESID 45 (E): H 7.760 7.760 7.942 -0.182 RESID 46 (H): N 126.336 126.336 119.952 6.384 RESID 46 (H): HA 5.013 5.013 4.861 0.152 RESID 46 (H): CA 57.532 57.532 56.013 1.519 RESID 46 (H): CB 33.691 33.691 30.563 3.128 RESID 46 (H): H 8.785 8.785 8.125 0.660 RESID 47 (V): N 115.822 115.822 114.165 1.657 RESID 47 (V): HA 5.355 5.355 4.933 0.422 RESID 47 (V): CA 59.702 59.702 60.657 -0.955 RESID 47 (V): CB 37.630 37.630 35.524 2.106 RESID 47 (V): H 8.605 8.605 8.978 -0.373 RESID 48 (E): N 114.820 114.820 125.314 -10.494 RESID 48 (E): HA 4.641 4.641 5.007 -0.366 RESID 48 (E): CA 56.694 56.694 54.775 1.919 RESID 48 (E): CB 26.902 26.902 32.090 -5.188 RESID 48 (E): H 9.124 9.124 8.385 0.739 RESID 49 (F): N 117.334 117.334 123.332 -5.998 RESID 49 (F): HA 5.227 5.227 5.528 -0.301 RESID 49 (F): CA 57.340 57.340 54.596 2.744 RESID 49 (F): CB 41.130 41.130 42.361 -1.230 RESID 49 (F): H 8.663 8.663 8.719 -0.056 RESID 50 (E): N 110.733 110.733 122.638 -11.905 RESID 50 (E): HA 5.062 5.062 4.731 0.331 RESID 50 (E): CA 60.980 60.980 54.768 6.212 RESID 50 (E): CB 31.200 31.200 30.678 0.522 RESID 50 (E): H 8.979 8.979 8.532 0.447 RESID 51 (V): N 121.323 121.323 120.155 1.168 RESID 51 (V): HA 4.698 4.698 4.574 0.124 RESID 51 (V): CA 62.093 62.093 62.663 -0.570 RESID 51 (V): CB 39.642 39.642 31.929 7.713 RESID 51 (V): H 8.694 8.694 8.389 0.305 RESID 52 (E): N 127.810 127.810 128.727 -0.917 RESID 52 (E): HA 4.678 4.678 4.783 -0.105 RESID 52 (E): CA 54.882 54.882 52.999 1.883 RESID 52 (E): CB 32.361 32.361 31.861 0.500 RESID 52 (E): H 9.189 9.189 8.373 0.816 RESID 54 (G): H 9.310 9.310 8.642 0.668 RESID 55 (R): N 118.520 118.520 120.110 -1.590 RESID 55 (R): HA 4.520 4.520 4.418 0.102 RESID 55 (R): CA 58.981 58.981 55.956 3.025 RESID 55 (R): CB 34.244 34.244 33.362 0.882 RESID 55 (R): H 8.772 8.772 8.011 0.761 RESID 56 (G): N 112.512 112.512 107.291 5.221 RESID 56 (G): CA 45.291 45.291 44.238 1.053 RESID 56 (G): H 7.742 7.742 7.656 0.086 RESID 57 (G): N 123.924 123.924 109.791 14.133 RESID 57 (G): CA 45.523 45.523 47.311 -1.788 RESID 57 (G): H 8.634 8.634 8.251 0.383 RESID 58 (K): N 115.021 115.021 119.492 -4.471 RESID 58 (K): HA 4.338 4.338 4.603 -0.265 RESID 58 (K): CA 56.073 56.073 56.480 -0.407 RESID 58 (K): CB 32.932 32.932 33.380 -0.448 RESID 58 (K): H 8.417 8.417 8.156 0.261 RESID 59 (G): N 108.720 108.720 106.259 2.461 RESID 59 (G): CA 45.092 45.092 45.245 -0.153 RESID 59 (G): H 7.423 7.423 7.719 -0.296 RESID 60 (P): HA 4.871 4.871 4.856 0.015 RESID 60 (P): CA 63.188 63.188 62.674 0.514 RESID 60 (P): CB 32.890 32.890 31.281 1.609 RESID 61 (Q): N 125.701 125.701 125.270 0.431 RESID 61 (Q): HA 5.180 5.180 5.056 0.124 RESID 61 (Q): CA 51.872 51.872 53.453 -1.581 RESID 61 (Q): CB 23.253 23.253 32.706 -9.453 RESID 61 (Q): H 8.794 8.794 8.087 0.707 RESID 62 (A): N 122.421 122.421 127.591 -5.170 RESID 62 (A): HA 5.049 5.049 4.444 0.605 RESID 62 (A): CA 51.941 51.941 52.011 -0.070 RESID 62 (A): CB 20.920 20.920 17.275 3.645 RESID 62 (A): H 8.898 8.898 8.881 0.017 RESID 63 (K): N 109.000 109.000 118.588 -9.588 RESID 63 (K): HA 4.612 4.612 3.978 0.634 RESID 63 (K): CA 54.221 54.221 58.502 -4.280 RESID 63 (K): H 9.279 9.279 8.118 1.161 RESID 64 (K): N 116.512 116.512 118.207 -1.695 RESID 64 (K): HA 4.129 4.129 4.489 -0.360 RESID 64 (K): CA 55.271 55.271 55.384 -0.113 RESID 64 (K): CB 38.800 38.800 33.753 5.047 RESID 64 (K): H 9.248 9.248 7.411 1.837 RESID 65 (V): N 118.120 118.120 125.398 -7.278 RESID 65 (V): HA 4.648 4.648 5.271 -0.623 RESID 65 (V): CA 64.231 64.231 60.003 4.228 RESID 65 (V): CB 32.272 32.272 35.175 -2.903 RESID 65 (V): H 8.162 8.162 8.246 -0.084 RESID 66 (R): N 120.932 120.932 124.634 -3.702 RESID 66 (R): HA 4.763 4.763 4.836 -0.073 RESID 66 (R): CA 60.393 60.393 53.371 7.021 RESID 66 (R): CB 32.512 32.512 34.871 -2.359 RESID 66 (R): H 9.023 9.023 9.047 -0.024 RESID 67 (R): N 119.710 119.710 123.602 -3.892 RESID 67 (R): HA 4.627 4.627 4.237 0.390 RESID 67 (R): CA 60.391 60.391 57.313 3.078 RESID 67 (R): CB 34.533 34.533 30.886 3.647 RESID 67 (R): H 8.798 8.798 8.703 0.095 N HA C CA CB H RESID 3 (K): -12.404 0.692 ----- 5.692 -3.268 -0.957 RESID 4 (G): -1.462 ----- ----- 1.571 ----- 0.131 RESID 5 (T): 5.432 0.113 ----- -1.828 2.838 0.043 RESID 6 (V): 2.965 -0.433 ----- 4.290 -1.198 0.454 RESID 7 (K): -25.152 -0.323 ----- 3.184 0.282 1.000 RESID 8 (W): -5.556 -0.152 ----- 0.463 1.973 0.053 RESID 9 (F): -4.368 -0.572 ----- 3.679 1.823 0.742 RESID 10 (N): 0.429 0.458 ----- 0.094 2.410 0.040 RESID 11 (A): 1.029 0.223 ----- 0.983 0.552 0.993 RESID 12 (E): -1.085 0.414 ----- -1.048 1.762 -0.148 RESID 13 (K): -0.355 0.064 ----- 0.843 1.092 -0.283 RESID 14 (G): 0.742 ----- ----- 2.418 ----- 0.077 RESID 15 (Y): -4.950 -0.805 ----- 0.964 2.078 -0.901 RESID 16 (G): -0.081 ----- ----- 0.552 ----- -0.758 RESID 17 (F): -2.375 -0.066 ----- 0.926 3.381 -0.249 RESID 18 (I): -0.545 0.113 ----- -0.123 3.620 1.445 RESID 19 (Q): 3.514 -0.491 ----- 6.233 0.764 1.202 RESID 20 (Q): ----- -0.003 ----- ----- ----- ----- RESID 21 (E): 0.663 0.278 ----- -0.940 1.553 0.100 RESID 22 (E): -1.270 0.050 ----- -1.172 ----- -0.392 RESID 23 (G): -2.368 ----- ----- 1.967 ----- 0.375 RESID 24 (P): ----- -0.363 ----- -4.827 0.897 ----- RESID 25 (D): -1.203 0.384 ----- 1.001 1.938 -0.581 RESID 26 (V): 1.197 0.046 ----- 2.248 1.139 1.682 RESID 27 (F): 3.329 -0.567 ----- 4.025 1.039 0.306 RESID 28 (V): 2.206 -0.421 ----- -1.374 -1.167 -0.565 RESID 29 (H): 3.789 -0.781 ----- 2.439 1.236 0.203 RESID 30 (F): 2.138 -0.860 ----- 0.498 -0.794 -0.731 RESID 31 (T): 9.126 -0.213 ----- -0.581 -4.275 -0.300 RESID 32 (A): 1.894 -0.267 ----- 2.033 0.748 0.142 RESID 33 (I): -0.836 -0.210 ----- 1.627 -0.121 0.117 RESID 34 (E): 0.094 -0.293 ----- 1.085 0.282 0.681 RESID 35 (A): -5.061 0.064 ----- 3.189 -1.325 -0.163 RESID 36 (D): 0.066 -0.178 ----- 1.753 2.189 -0.067 RESID 37 (G): -1.261 ----- ----- 1.381 ----- 0.590 RESID 38 (F): -4.619 -0.487 ----- 2.164 -0.165 -0.487 RESID 40 (T): ----- 0.005 ----- -3.538 -5.350 -0.431 RESID 41 (L): -0.391 -0.086 ----- 0.560 3.405 -1.291 RESID 42 (N): 0.879 0.093 ----- 1.590 3.208 -0.113 RESID 43 (E): -3.652 -0.369 ----- 0.930 0.575 -0.333 RESID 44 (G): -0.977 ----- ----- 1.208 ----- 0.631 RESID 45 (E): -0.092 -0.560 ----- 3.219 -1.156 -0.182 RESID 46 (H): 6.384 0.152 ----- 1.519 3.128 0.660 RESID 47 (V): 1.657 0.422 ----- -0.955 2.106 -0.373 RESID 48 (E): -10.494 -0.366 ----- 1.919 -5.188 0.739 RESID 49 (F): -5.998 -0.301 ----- 2.744 -1.230 -0.056 RESID 50 (E): -11.905 0.331 ----- 6.212 0.522 0.447 RESID 51 (V): 1.168 0.124 ----- -0.570 7.713 0.305 RESID 52 (E): -0.917 -0.105 ----- 1.883 0.500 0.816 RESID 54 (G): ----- ----- ----- ----- ----- 0.668 RESID 55 (R): -1.590 0.102 ----- 3.025 0.882 0.761 RESID 56 (G): 5.221 ----- ----- 1.053 ----- 0.086 RESID 57 (G): 14.133 ----- ----- -1.788 ----- 0.383 RESID 58 (K): -4.471 -0.265 ----- -0.407 -0.448 0.261 RESID 59 (G): 2.461 ----- ----- -0.153 ----- -0.296 RESID 60 (P): ----- 0.015 ----- 0.514 1.609 ----- RESID 61 (Q): 0.431 0.124 ----- -1.581 -9.453 0.707 RESID 62 (A): -5.170 0.605 ----- -0.070 3.645 0.017 RESID 63 (K): -9.588 0.634 ----- -4.280 ----- 1.161 RESID 64 (K): -1.695 -0.360 ----- -0.113 5.047 1.837 RESID 65 (V): -7.278 -0.623 ----- 4.228 -2.903 -0.084 RESID 66 (R): -3.702 -0.073 ----- 7.021 -2.359 -0.024 RESID 67 (R): -3.892 0.390 ----- 3.078 3.647 0.095 DATA CS_STAT_INFO N RMS: 5.700 ppm Count: 59 Average Difference: 1.249 +/- 5.609 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 74 Average Difference: 0.001 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.589 ppm Count: 62 Average Difference: -1.189 +/- 2.318 ppm DATA CS_STAT_INFO CB RMS: 2.875 ppm Count: 51 Average Difference: -0.544 +/- 2.851 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 61 Average Difference: -0.173 +/- 0.630 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.108 1.892 RESID 2 (K): HA 4.582 4.582 4.702 -0.120 RESID 2 (K): CA 54.395 54.395 54.374 0.021 RESID 2 (K): CB 34.710 34.710 36.941 -2.231 RESID 2 (K): H 8.628 8.628 8.323 0.305 RESID 3 (K): N 107.200 107.200 119.056 -11.856 RESID 3 (K): HA 5.443 5.443 4.460 0.983 RESID 3 (K): CA 60.714 60.714 54.911 5.803 RESID 3 (K): CB 32.400 32.400 35.340 -2.941 RESID 3 (K): H 7.657 7.657 8.181 -0.524 RESID 4 (G): N 108.916 108.916 110.005 -1.089 RESID 4 (G): CA 47.085 47.085 45.699 1.386 RESID 4 (G): H 8.951 8.951 8.696 0.255 RESID 5 (T): N 119.459 119.459 113.658 5.801 RESID 5 (T): HA 5.063 5.063 4.902 0.161 RESID 5 (T): CA 59.310 59.310 61.282 -1.972 RESID 5 (T): CB 72.727 72.727 70.027 2.700 RESID 5 (T): H 8.199 8.199 8.208 -0.009 RESID 6 (V): N 126.647 126.647 121.289 5.358 RESID 6 (V): HA 3.530 3.530 4.473 -0.943 RESID 6 (V): CA 65.690 65.690 60.319 5.371 RESID 6 (V): CB 32.288 32.288 34.689 -2.401 RESID 6 (V): H 8.818 8.818 8.464 0.354 RESID 7 (K): N 104.469 104.469 129.647 -25.178 RESID 7 (K): HA 4.151 4.151 4.466 -0.315 RESID 7 (K): CA 59.757 59.757 57.507 2.250 RESID 7 (K): CB 34.977 34.977 34.897 0.080 RESID 7 (K): H 9.139 9.139 9.095 0.044 RESID 8 (W): N 110.745 110.745 116.785 -6.040 RESID 8 (W): HA 4.580 4.580 4.727 -0.147 RESID 8 (W): CA 57.229 57.229 56.997 0.232 RESID 8 (W): CB 31.583 31.583 30.164 1.419 RESID 8 (W): H 7.427 7.427 7.211 0.216 RESID 9 (F): N 120.922 120.922 125.008 -4.086 RESID 9 (F): HA 4.149 4.149 4.730 -0.581 RESID 9 (F): CA 60.381 60.381 57.027 3.354 RESID 9 (F): CB 42.933 42.933 41.536 1.397 RESID 9 (F): H 9.247 9.247 8.620 0.627 RESID 10 (N): N 127.119 127.119 125.373 1.746 RESID 10 (N): HA 4.949 4.949 4.423 0.526 RESID 10 (N): CA 52.520 52.520 52.946 -0.426 RESID 10 (N): CB 39.990 39.990 38.546 1.444 RESID 10 (N): H 8.171 8.171 8.034 0.137 RESID 11 (A): N 128.949 128.949 128.809 0.140 RESID 11 (A): HA 4.236 4.236 4.223 0.013 RESID 11 (A): CA 55.476 55.476 53.562 1.914 RESID 11 (A): CB 19.440 19.440 18.678 0.762 RESID 11 (A): H 9.105 9.105 8.615 0.490 RESID 12 (E): N 117.291 117.291 118.834 -1.543 RESID 12 (E): HA 4.474 4.474 4.066 0.408 RESID 12 (E): CA 57.724 57.724 58.464 -0.740 RESID 12 (E): CB 31.477 31.477 29.145 2.332 RESID 12 (E): H 8.023 8.023 8.552 -0.529 RESID 13 (K): N 116.096 116.096 115.576 0.520 RESID 13 (K): HA 4.277 4.277 4.378 -0.101 RESID 13 (K): CA 57.285 57.285 56.216 1.069 RESID 13 (K): CB 34.493 34.493 34.027 0.466 RESID 13 (K): H 7.437 7.437 8.038 -0.601 RESID 14 (G): N 107.751 107.751 107.239 0.512 RESID 14 (G): CA 47.239 47.239 44.835 2.404 RESID 14 (G): H 8.185 8.185 7.652 0.533 RESID 15 (Y): N 112.589 112.589 115.826 -3.237 RESID 15 (Y): HA 4.936 4.936 5.325 -0.389 RESID 15 (Y): CA 56.020 56.020 55.615 0.405 RESID 15 (Y): CB 43.074 43.074 40.084 2.990 RESID 15 (Y): H 6.666 6.666 7.697 -1.031 RESID 16 (G): N 105.623 105.623 108.300 -2.677 RESID 16 (G): CA 45.959 45.959 44.198 1.761 RESID 16 (G): H 8.022 8.022 8.982 -0.960 RESID 17 (F): N 115.128 115.128 117.097 -1.969 RESID 17 (F): HA 5.039 5.039 5.063 -0.024 RESID 17 (F): CA 57.509 57.509 56.602 0.907 RESID 17 (F): CB 46.284 46.284 43.220 3.064 RESID 17 (F): H 7.810 7.810 7.752 0.058 RESID 18 (I): N 121.714 121.714 122.238 -0.524 RESID 18 (I): HA 4.134 4.134 4.072 0.062 RESID 18 (I): CA 60.454 60.454 60.386 0.067 RESID 18 (I): CB 42.821 42.821 39.709 3.112 RESID 18 (I): H 9.407 9.407 7.738 1.669 RESID 19 (Q): N 126.901 126.901 122.747 4.154 RESID 19 (Q): HA 4.155 4.155 4.741 -0.586 RESID 19 (Q): CA 60.293 60.293 53.805 6.488 RESID 19 (Q): CB 31.390 31.390 30.211 1.179 RESID 19 (Q): H 9.353 9.353 8.878 0.475 RESID 20 (Q): HA 4.717 4.717 4.437 0.280 RESID 21 (E): N 123.394 123.394 118.945 4.449 RESID 21 (E): HA 4.629 4.629 4.003 0.626 RESID 21 (E): CA 57.470 57.470 58.983 -1.513 RESID 21 (E): CB 31.380 31.380 29.460 1.920 RESID 21 (E): H 9.202 9.202 8.786 0.416 RESID 22 (E): N 117.042 117.042 117.725 -0.683 RESID 22 (E): HA 4.544 4.544 4.370 0.174 RESID 22 (E): CA 54.711 54.711 56.147 -1.436 RESID 22 (E): H 7.989 7.989 8.261 -0.272 RESID 23 (G): N 107.576 107.576 109.444 -1.868 RESID 23 (G): CA 46.685 46.685 45.039 1.646 RESID 23 (G): H 7.672 7.672 8.219 -0.547 RESID 24 (P): HA 4.134 4.134 4.439 -0.305 RESID 24 (P): CA 57.854 57.854 63.996 -6.143 RESID 24 (P): CB 34.042 34.042 32.852 1.190 RESID 25 (D): N 118.400 118.400 117.290 1.110 RESID 25 (D): HA 4.796 4.796 4.756 0.040 RESID 25 (D): CA 56.353 56.353 53.827 2.526 RESID 25 (D): CB 42.201 42.201 40.809 1.392 RESID 25 (D): H 7.974 7.974 8.097 -0.123 RESID 26 (V): N 121.011 121.011 120.891 0.120 RESID 26 (V): HA 4.302 4.302 4.437 -0.135 RESID 26 (V): CA 61.853 61.853 60.267 1.586 RESID 26 (V): CB 35.914 35.914 35.215 0.699 RESID 26 (V): H 9.319 9.319 8.094 1.225 RESID 27 (F): N 130.309 130.309 127.694 2.615 RESID 27 (F): HA 3.416 3.416 3.815 -0.399 RESID 27 (F): CA 59.329 59.329 55.264 4.064 RESID 27 (F): CB 41.293 41.293 40.380 0.913 RESID 27 (F): H 8.575 8.575 8.133 0.442 RESID 28 (V): N 124.445 124.445 122.523 1.922 RESID 28 (V): HA 4.365 4.365 4.847 -0.482 RESID 28 (V): CA 58.593 58.593 59.906 -1.313 RESID 28 (V): CB 34.902 34.902 35.579 -0.677 RESID 28 (V): H 7.785 7.785 8.592 -0.807 RESID 29 (H): N 127.048 127.048 123.283 3.765 RESID 29 (H): HA 4.585 4.585 5.359 -0.774 RESID 29 (H): CA 56.491 56.491 54.733 1.758 RESID 29 (H): CB 34.931 34.931 34.212 0.718 RESID 29 (H): H 8.538 8.538 8.580 -0.042 RESID 30 (F): N 123.381 123.381 119.961 3.420 RESID 30 (F): HA 3.919 3.919 4.719 -0.800 RESID 30 (F): CA 60.871 60.871 59.985 0.886 RESID 30 (F): CB 38.312 38.312 38.862 -0.550 RESID 30 (F): H 8.331 8.331 8.886 -0.555 RESID 31 (T): N 117.402 117.402 111.868 5.534 RESID 31 (T): HA 3.656 3.656 3.908 -0.252 RESID 31 (T): CA 60.891 60.891 61.066 -0.175 RESID 31 (T): CB 63.467 63.467 67.676 -4.209 RESID 31 (T): H 7.606 7.606 7.784 -0.178 RESID 32 (A): N 124.423 124.423 121.415 3.008 RESID 32 (A): HA 4.391 4.391 4.706 -0.315 RESID 32 (A): CA 53.470 53.470 50.937 2.533 RESID 32 (A): CB 21.720 21.720 20.644 1.076 RESID 32 (A): H 8.045 8.045 7.924 0.121 RESID 33 (I): N 119.413 119.413 119.723 -0.310 RESID 33 (I): HA 3.882 3.882 4.109 -0.227 RESID 33 (I): CA 63.630 63.630 61.754 1.876 RESID 33 (I): CB 38.791 38.791 38.696 0.096 RESID 33 (I): H 7.471 7.471 7.358 0.113 RESID 34 (E): N 127.220 127.220 127.830 -0.610 RESID 34 (E): HA 4.306 4.306 4.597 -0.291 RESID 34 (E): CA 56.291 56.291 55.207 1.084 RESID 34 (E): CB 29.910 29.910 29.120 0.790 RESID 34 (E): H 8.973 8.973 8.444 0.529 RESID 35 (A): N 119.122 119.122 124.395 -5.273 RESID 35 (A): HA 4.622 4.622 4.558 0.064 RESID 35 (A): CA 54.150 54.150 51.099 3.051 RESID 35 (A): CB 19.827 19.827 21.015 -1.188 RESID 35 (A): H 7.557 7.557 7.831 -0.274 RESID 36 (D): N 121.814 121.814 121.806 0.008 RESID 36 (D): HA 4.575 4.575 4.750 -0.175 RESID 36 (D): CA 55.982 55.982 54.284 1.698 RESID 36 (D): CB 41.691 41.691 39.543 2.148 RESID 36 (D): H 8.582 8.582 8.646 -0.064 RESID 37 (G): N 109.101 109.101 109.704 -0.603 RESID 37 (G): CA 46.108 46.108 44.698 1.410 RESID 37 (G): H 8.297 8.297 7.692 0.605 RESID 38 (F): N 121.524 121.524 124.345 -2.821 RESID 38 (F): HA 4.050 4.050 4.611 -0.561 RESID 38 (F): CA 59.050 59.050 57.546 1.504 RESID 38 (F): CB 39.273 39.273 39.648 -0.375 RESID 38 (F): H 7.972 7.972 8.403 -0.431 RESID 40 (T): HA 3.776 3.776 3.724 0.052 RESID 40 (T): CA 57.432 57.432 61.246 -3.814 RESID 40 (T): CB 64.914 64.914 70.066 -5.152 RESID 40 (T): H 7.370 7.370 7.739 -0.369 RESID 41 (L): N 119.141 119.141 120.723 -1.582 RESID 41 (L): HA 4.433 4.433 4.497 -0.064 RESID 41 (L): CA 53.621 53.621 53.075 0.546 RESID 41 (L): CB 46.674 46.674 43.669 3.005 RESID 41 (L): H 5.887 5.887 6.887 -1.000 RESID 42 (N): N 119.111 119.111 118.571 0.540 RESID 42 (N): HA 4.948 4.948 4.887 0.061 RESID 42 (N): CA 53.539 53.539 52.174 1.365 RESID 42 (N): CB 43.818 43.818 40.802 3.016 RESID 42 (N): H 8.211 8.211 8.324 -0.113 RESID 43 (E): N 121.200 121.200 124.886 -3.686 RESID 43 (E): HA 3.559 3.559 3.927 -0.368 RESID 43 (E): CA 59.148 59.148 58.206 0.941 RESID 43 (E): CB 30.122 30.122 29.592 0.530 RESID 43 (E): H 8.662 8.662 9.003 -0.341 RESID 44 (G): N 114.013 114.013 115.014 -1.001 RESID 44 (G): CA 46.041 46.041 44.939 1.102 RESID 44 (G): H 9.091 9.091 8.725 0.366 RESID 45 (E): N 121.040 121.040 121.010 0.030 RESID 45 (E): HA 4.172 4.172 4.751 -0.579 RESID 45 (E): CA 57.353 57.353 54.115 3.237 RESID 45 (E): CB 31.022 31.022 32.221 -1.198 RESID 45 (E): H 7.760 7.760 7.925 -0.165 RESID 46 (H): N 126.336 126.336 120.070 6.266 RESID 46 (H): HA 5.013 5.013 4.694 0.319 RESID 46 (H): CA 57.532 57.532 56.155 1.377 RESID 46 (H): CB 33.691 33.691 30.618 3.073 RESID 46 (H): H 8.785 8.785 8.169 0.616 RESID 47 (V): N 115.822 115.822 114.389 1.433 RESID 47 (V): HA 5.355 5.355 4.940 0.415 RESID 47 (V): CA 59.702 59.702 60.514 -0.812 RESID 47 (V): CB 37.630 37.630 35.545 2.085 RESID 47 (V): H 8.605 8.605 8.811 -0.206 RESID 48 (E): N 114.820 114.820 125.123 -10.303 RESID 48 (E): HA 4.641 4.641 4.820 -0.179 RESID 48 (E): CA 56.694 56.694 54.926 1.768 RESID 48 (E): CB 26.902 26.902 32.047 -5.146 RESID 48 (E): H 9.124 9.124 8.397 0.727 RESID 49 (F): N 117.334 117.334 123.130 -5.796 RESID 49 (F): HA 5.227 5.227 5.583 -0.356 RESID 49 (F): CA 57.340 57.340 54.600 2.740 RESID 49 (F): CB 41.130 41.130 42.468 -1.338 RESID 49 (F): H 8.663 8.663 8.674 -0.011 RESID 50 (E): N 110.733 110.733 122.614 -11.881 RESID 50 (E): HA 5.062 5.062 4.756 0.306 RESID 50 (E): CA 60.980 60.980 54.305 6.675 RESID 50 (E): CB 31.200 31.200 31.125 0.075 RESID 50 (E): H 8.979 8.979 8.521 0.458 RESID 51 (V): N 121.323 121.323 121.687 -0.364 RESID 51 (V): HA 4.698 4.698 4.533 0.165 RESID 51 (V): CA 62.093 62.093 62.789 -0.696 RESID 51 (V): CB 39.642 39.642 32.196 7.447 RESID 51 (V): H 8.694 8.694 8.302 0.392 RESID 52 (E): N 127.810 127.810 127.727 0.083 RESID 52 (E): HA 4.678 4.678 4.786 -0.108 RESID 52 (E): CA 54.882 54.882 53.245 1.637 RESID 52 (E): CB 32.361 32.361 32.877 -0.516 RESID 52 (E): H 9.189 9.189 8.192 0.997 RESID 54 (G): H 9.310 9.310 8.717 0.593 RESID 55 (R): N 118.520 118.520 120.335 -1.815 RESID 55 (R): HA 4.520 4.520 4.527 -0.007 RESID 55 (R): CA 58.981 58.981 55.783 3.198 RESID 55 (R): CB 34.244 34.244 33.008 1.236 RESID 55 (R): H 8.772 8.772 8.165 0.607 RESID 56 (G): N 112.512 112.512 107.004 5.508 RESID 56 (G): CA 45.291 45.291 44.008 1.282 RESID 56 (G): H 7.742 7.742 7.636 0.105 RESID 57 (G): N 123.924 123.924 109.484 14.440 RESID 57 (G): CA 45.523 45.523 47.192 -1.669 RESID 57 (G): H 8.634 8.634 8.353 0.281 RESID 58 (K): N 115.021 115.021 120.153 -5.132 RESID 58 (K): HA 4.338 4.338 4.568 -0.230 RESID 58 (K): CA 56.073 56.073 56.355 -0.282 RESID 58 (K): CB 32.932 32.932 33.198 -0.266 RESID 58 (K): H 8.417 8.417 8.113 0.304 RESID 59 (G): N 108.720 108.720 106.413 2.307 RESID 59 (G): CA 45.092 45.092 45.261 -0.169 RESID 59 (G): H 7.423 7.423 7.837 -0.414 RESID 60 (P): HA 4.871 4.871 4.917 -0.046 RESID 60 (P): CA 63.188 63.188 62.614 0.574 RESID 60 (P): CB 32.890 32.890 31.086 1.804 RESID 61 (Q): N 125.701 125.701 125.372 0.329 RESID 61 (Q): HA 5.180 5.180 5.035 0.145 RESID 61 (Q): CA 51.872 51.872 53.253 -1.381 RESID 61 (Q): CB 23.253 23.253 32.698 -9.445 RESID 61 (Q): H 8.794 8.794 8.115 0.679 RESID 62 (A): N 122.421 122.421 126.924 -4.503 RESID 62 (A): HA 5.049 5.049 4.500 0.549 RESID 62 (A): CA 51.941 51.941 52.022 -0.081 RESID 62 (A): CB 20.920 20.920 17.151 3.769 RESID 62 (A): H 8.898 8.898 8.633 0.265 RESID 63 (K): N 109.000 109.000 119.389 -10.389 RESID 63 (K): HA 4.612 4.612 3.978 0.634 RESID 63 (K): CA 54.221 54.221 59.221 -5.000 RESID 63 (K): H 9.279 9.279 8.214 1.065 RESID 64 (K): N 116.512 116.512 118.456 -1.944 RESID 64 (K): HA 4.129 4.129 4.577 -0.448 RESID 64 (K): CA 55.271 55.271 55.417 -0.146 RESID 64 (K): CB 38.800 38.800 33.956 4.844 RESID 64 (K): H 9.248 9.248 7.412 1.836 RESID 65 (V): N 118.120 118.120 125.323 -7.203 RESID 65 (V): HA 4.648 4.648 5.244 -0.596 RESID 65 (V): CA 64.231 64.231 59.947 4.284 RESID 65 (V): CB 32.272 32.272 35.237 -2.965 RESID 65 (V): H 8.162 8.162 8.260 -0.098 RESID 66 (R): N 120.932 120.932 124.742 -3.810 RESID 66 (R): HA 4.763 4.763 4.847 -0.084 RESID 66 (R): CA 60.393 60.393 53.803 6.590 RESID 66 (R): CB 32.512 32.512 34.630 -2.118 RESID 66 (R): H 9.023 9.023 8.960 0.063 RESID 67 (R): N 119.710 119.710 124.644 -4.934 RESID 67 (R): HA 4.627 4.627 4.214 0.413 RESID 67 (R): CA 60.391 60.391 56.885 3.506 RESID 67 (R): CB 34.533 34.533 30.719 3.814 RESID 67 (R): H 8.798 8.798 8.555 0.243 N HA C CA CB H RESID 3 (K): -11.856 0.983 ----- 5.803 -2.941 -0.524 RESID 4 (G): -1.089 ----- ----- 1.386 ----- 0.255 RESID 5 (T): 5.801 0.161 ----- -1.972 2.700 -0.009 RESID 6 (V): 5.358 -0.943 ----- 5.371 -2.401 0.354 RESID 7 (K): -25.178 -0.315 ----- 2.250 0.080 0.044 RESID 8 (W): -6.040 -0.147 ----- 0.232 1.419 0.216 RESID 9 (F): -4.086 -0.581 ----- 3.354 1.397 0.627 RESID 10 (N): 1.746 0.526 ----- -0.426 1.444 0.137 RESID 11 (A): 0.140 0.013 ----- 1.914 0.762 0.490 RESID 12 (E): -1.543 0.408 ----- -0.740 2.332 -0.529 RESID 13 (K): 0.520 -0.101 ----- 1.069 0.466 -0.601 RESID 14 (G): 0.512 ----- ----- 2.404 ----- 0.533 RESID 15 (Y): -3.237 -0.389 ----- 0.405 2.990 -1.031 RESID 16 (G): -2.677 ----- ----- 1.761 ----- -0.960 RESID 17 (F): -1.969 -0.024 ----- 0.907 3.064 0.058 RESID 18 (I): -0.524 0.062 ----- 0.067 3.112 1.669 RESID 19 (Q): 4.154 -0.586 ----- 6.488 1.179 0.475 RESID 20 (Q): ----- 0.280 ----- ----- ----- ----- RESID 21 (E): 4.449 0.626 ----- -1.513 1.920 0.416 RESID 22 (E): -0.683 0.174 ----- -1.436 ----- -0.272 RESID 23 (G): -1.868 ----- ----- 1.646 ----- -0.547 RESID 24 (P): ----- -0.305 ----- -6.143 1.190 ----- RESID 25 (D): 1.110 0.040 ----- 2.526 1.392 -0.123 RESID 26 (V): 0.120 -0.135 ----- 1.586 0.699 1.225 RESID 27 (F): 2.615 -0.399 ----- 4.064 0.913 0.442 RESID 28 (V): 1.922 -0.482 ----- -1.313 -0.677 -0.807 RESID 29 (H): 3.765 -0.774 ----- 1.758 0.718 -0.042 RESID 30 (F): 3.420 -0.800 ----- 0.886 -0.550 -0.555 RESID 31 (T): 5.534 -0.252 ----- -0.175 -4.209 -0.178 RESID 32 (A): 3.008 -0.315 ----- 2.533 1.076 0.121 RESID 33 (I): -0.310 -0.227 ----- 1.876 0.096 0.113 RESID 34 (E): -0.610 -0.291 ----- 1.084 0.790 0.529 RESID 35 (A): -5.273 0.064 ----- 3.051 -1.188 -0.274 RESID 36 (D): 0.008 -0.175 ----- 1.698 2.148 -0.064 RESID 37 (G): -0.603 ----- ----- 1.410 ----- 0.605 RESID 38 (F): -2.821 -0.561 ----- 1.504 -0.375 -0.431 RESID 40 (T): ----- 0.052 ----- -3.814 -5.152 -0.369 RESID 41 (L): -1.582 -0.064 ----- 0.546 3.005 -1.000 RESID 42 (N): 0.540 0.061 ----- 1.365 3.016 -0.113 RESID 43 (E): -3.686 -0.368 ----- 0.941 0.530 -0.341 RESID 44 (G): -1.001 ----- ----- 1.102 ----- 0.366 RESID 45 (E): 0.030 -0.579 ----- 3.237 -1.198 -0.165 RESID 46 (H): 6.266 0.319 ----- 1.377 3.073 0.616 RESID 47 (V): 1.433 0.415 ----- -0.812 2.085 -0.206 RESID 48 (E): -10.303 -0.179 ----- 1.768 -5.146 0.727 RESID 49 (F): -5.796 -0.356 ----- 2.740 -1.338 -0.011 RESID 50 (E): -11.881 0.306 ----- 6.675 0.075 0.458 RESID 51 (V): -0.364 0.165 ----- -0.696 7.447 0.392 RESID 52 (E): 0.083 -0.108 ----- 1.637 -0.516 0.997 RESID 54 (G): ----- ----- ----- ----- ----- 0.593 RESID 55 (R): -1.815 -0.007 ----- 3.198 1.236 0.607 RESID 56 (G): 5.508 ----- ----- 1.282 ----- 0.105 RESID 57 (G): 14.440 ----- ----- -1.669 ----- 0.281 RESID 58 (K): -5.132 -0.230 ----- -0.282 -0.266 0.304 RESID 59 (G): 2.307 ----- ----- -0.169 ----- -0.414 RESID 60 (P): ----- -0.046 ----- 0.574 1.804 ----- RESID 61 (Q): 0.329 0.145 ----- -1.381 -9.445 0.679 RESID 62 (A): -4.503 0.549 ----- -0.081 3.769 0.265 RESID 63 (K): -10.389 0.634 ----- -5.000 ----- 1.065 RESID 64 (K): -1.944 -0.448 ----- -0.146 4.844 1.836 RESID 65 (V): -7.203 -0.596 ----- 4.284 -2.965 -0.098 RESID 66 (R): -3.810 -0.084 ----- 6.590 -2.118 0.063 RESID 67 (R): -4.934 0.413 ----- 3.506 3.814 0.243 DATA CS_STAT_INFO N RMS: 5.696 ppm Count: 59 Average Difference: 1.147 +/- 5.627 ppm DATA CS_STAT_INFO HA RMS: 0.526 ppm Count: 74 Average Difference: 0.000 +/- 0.530 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.700 ppm Count: 62 Average Difference: -1.163 +/- 2.456 ppm DATA CS_STAT_INFO CB RMS: 2.826 ppm Count: 51 Average Difference: -0.468 +/- 2.815 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 61 Average Difference: -0.140 +/- 0.579 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.485 1.515 RESID 2 (K): HA 4.582 4.582 4.517 0.065 RESID 2 (K): CA 54.395 54.395 53.690 0.705 RESID 2 (K): CB 34.710 34.710 34.805 -0.095 RESID 2 (K): H 8.628 8.628 8.173 0.455 RESID 3 (K): N 107.200 107.200 119.787 -12.587 RESID 3 (K): HA 5.443 5.443 4.589 0.854 RESID 3 (K): CA 60.714 60.714 55.085 5.629 RESID 3 (K): CB 32.400 32.400 36.101 -3.701 RESID 3 (K): H 7.657 7.657 8.386 -0.729 RESID 4 (G): N 108.916 108.916 110.039 -1.123 RESID 4 (G): CA 47.085 47.085 45.729 1.356 RESID 4 (G): H 8.951 8.951 8.766 0.185 RESID 5 (T): N 119.459 119.459 114.049 5.410 RESID 5 (T): HA 5.063 5.063 4.932 0.131 RESID 5 (T): CA 59.310 59.310 61.336 -2.026 RESID 5 (T): CB 72.727 72.727 69.949 2.778 RESID 5 (T): H 8.199 8.199 8.147 0.052 RESID 6 (V): N 126.647 126.647 123.451 3.196 RESID 6 (V): HA 3.530 3.530 3.889 -0.359 RESID 6 (V): CA 65.690 65.690 61.828 3.862 RESID 6 (V): CB 32.288 32.288 33.278 -0.990 RESID 6 (V): H 8.818 8.818 8.417 0.401 RESID 7 (K): N 104.469 104.469 129.587 -25.118 RESID 7 (K): HA 4.151 4.151 4.465 -0.314 RESID 7 (K): CA 59.757 59.757 56.946 2.811 RESID 7 (K): CB 34.977 34.977 34.794 0.184 RESID 7 (K): H 9.139 9.139 8.136 1.003 RESID 8 (W): N 110.745 110.745 116.503 -5.758 RESID 8 (W): HA 4.580 4.580 4.770 -0.190 RESID 8 (W): CA 57.229 57.229 56.761 0.468 RESID 8 (W): CB 31.583 31.583 29.664 1.919 RESID 8 (W): H 7.427 7.427 7.250 0.177 RESID 9 (F): N 120.922 120.922 125.474 -4.552 RESID 9 (F): HA 4.149 4.149 4.749 -0.600 RESID 9 (F): CA 60.381 60.381 56.549 3.832 RESID 9 (F): CB 42.933 42.933 40.928 2.005 RESID 9 (F): H 9.247 9.247 8.691 0.556 RESID 10 (N): N 127.119 127.119 126.539 0.580 RESID 10 (N): HA 4.949 4.949 4.405 0.544 RESID 10 (N): CA 52.520 52.520 52.469 0.051 RESID 10 (N): CB 39.990 39.990 37.860 2.130 RESID 10 (N): H 8.171 8.171 8.076 0.095 RESID 11 (A): N 128.949 128.949 127.750 1.199 RESID 11 (A): HA 4.236 4.236 3.473 0.763 RESID 11 (A): CA 55.476 55.476 54.190 1.286 RESID 11 (A): CB 19.440 19.440 18.453 0.987 RESID 11 (A): H 9.105 9.105 7.770 1.335 RESID 12 (E): N 117.291 117.291 118.153 -0.862 RESID 12 (E): HA 4.474 4.474 4.034 0.440 RESID 12 (E): CA 57.724 57.724 58.421 -0.697 RESID 12 (E): CB 31.477 31.477 29.335 2.142 RESID 12 (E): H 8.023 8.023 8.043 -0.020 RESID 13 (K): N 116.096 116.096 116.489 -0.393 RESID 13 (K): HA 4.277 4.277 4.282 -0.005 RESID 13 (K): CA 57.285 57.285 56.511 0.774 RESID 13 (K): CB 34.493 34.493 33.712 0.781 RESID 13 (K): H 7.437 7.437 7.907 -0.470 RESID 14 (G): N 107.751 107.751 107.433 0.318 RESID 14 (G): CA 47.239 47.239 45.005 2.234 RESID 14 (G): H 8.185 8.185 8.188 -0.003 RESID 15 (Y): N 112.589 112.589 117.311 -4.722 RESID 15 (Y): HA 4.936 4.936 5.456 -0.520 RESID 15 (Y): CA 56.020 56.020 55.123 0.897 RESID 15 (Y): CB 43.074 43.074 40.726 2.348 RESID 15 (Y): H 6.666 6.666 7.556 -0.890 RESID 16 (G): N 105.623 105.623 105.890 -0.267 RESID 16 (G): CA 45.959 45.959 45.443 0.516 RESID 16 (G): H 8.022 8.022 8.612 -0.590 RESID 17 (F): N 115.128 115.128 117.024 -1.896 RESID 17 (F): HA 5.039 5.039 5.063 -0.024 RESID 17 (F): CA 57.509 57.509 56.455 1.054 RESID 17 (F): CB 46.284 46.284 42.942 3.342 RESID 17 (F): H 7.810 7.810 7.900 -0.090 RESID 18 (I): N 121.714 121.714 121.929 -0.215 RESID 18 (I): HA 4.134 4.134 4.005 0.129 RESID 18 (I): CA 60.454 60.454 60.828 -0.374 RESID 18 (I): CB 42.821 42.821 38.888 3.933 RESID 18 (I): H 9.407 9.407 7.907 1.500 RESID 19 (Q): N 126.901 126.901 125.026 1.875 RESID 19 (Q): HA 4.155 4.155 4.723 -0.568 RESID 19 (Q): CA 60.293 60.293 53.605 6.688 RESID 19 (Q): CB 31.390 31.390 30.412 0.978 RESID 19 (Q): H 9.353 9.353 8.233 1.120 RESID 20 (Q): HA 4.717 4.717 4.467 0.250 RESID 21 (E): N 123.394 123.394 118.762 4.632 RESID 21 (E): HA 4.629 4.629 4.101 0.528 RESID 21 (E): CA 57.470 57.470 58.743 -1.273 RESID 21 (E): CB 31.380 31.380 29.717 1.663 RESID 21 (E): H 9.202 9.202 8.810 0.392 RESID 22 (E): N 117.042 117.042 116.965 0.077 RESID 22 (E): HA 4.544 4.544 4.416 0.128 RESID 22 (E): CA 54.711 54.711 56.053 -1.342 RESID 22 (E): H 7.989 7.989 8.121 -0.132 RESID 23 (G): N 107.576 107.576 111.266 -3.690 RESID 23 (G): CA 46.685 46.685 45.006 1.679 RESID 23 (G): H 7.672 7.672 8.005 -0.333 RESID 24 (P): HA 4.134 4.134 4.414 -0.280 RESID 24 (P): CA 57.854 57.854 63.729 -5.875 RESID 24 (P): CB 34.042 34.042 32.413 1.629 RESID 25 (D): N 118.400 118.400 116.722 1.678 RESID 25 (D): HA 4.796 4.796 4.651 0.145 RESID 25 (D): CA 56.353 56.353 53.912 2.441 RESID 25 (D): CB 42.201 42.201 40.625 1.576 RESID 25 (D): H 7.974 7.974 8.334 -0.360 RESID 26 (V): N 121.011 121.011 121.304 -0.293 RESID 26 (V): HA 4.302 4.302 4.616 -0.314 RESID 26 (V): CA 61.853 61.853 60.237 1.616 RESID 26 (V): CB 35.914 35.914 34.496 1.418 RESID 26 (V): H 9.319 9.319 8.206 1.113 RESID 27 (F): N 130.309 130.309 128.902 1.407 RESID 27 (F): HA 3.416 3.416 4.210 -0.794 RESID 27 (F): CA 59.329 59.329 55.676 3.653 RESID 27 (F): CB 41.293 41.293 40.069 1.224 RESID 27 (F): H 8.575 8.575 8.408 0.167 RESID 28 (V): N 124.445 124.445 122.449 1.996 RESID 28 (V): HA 4.365 4.365 4.773 -0.408 RESID 28 (V): CA 58.593 58.593 59.818 -1.225 RESID 28 (V): CB 34.902 34.902 35.611 -0.709 RESID 28 (V): H 7.785 7.785 8.300 -0.515 RESID 29 (H): N 127.048 127.048 122.856 4.192 RESID 29 (H): HA 4.585 4.585 5.309 -0.724 RESID 29 (H): CA 56.491 56.491 54.731 1.760 RESID 29 (H): CB 34.931 34.931 33.936 0.995 RESID 29 (H): H 8.538 8.538 8.435 0.103 RESID 30 (F): N 123.381 123.381 120.872 2.509 RESID 30 (F): HA 3.919 3.919 4.672 -0.753 RESID 30 (F): CA 60.871 60.871 61.028 -0.157 RESID 30 (F): CB 38.312 38.312 39.221 -0.909 RESID 30 (F): H 8.331 8.331 8.953 -0.622 RESID 31 (T): N 117.402 117.402 111.949 5.453 RESID 31 (T): HA 3.656 3.656 4.019 -0.363 RESID 31 (T): CA 60.891 60.891 61.843 -0.952 RESID 31 (T): CB 63.467 63.467 67.810 -4.343 RESID 31 (T): H 7.606 7.606 7.731 -0.125 RESID 32 (A): N 124.423 124.423 123.561 0.862 RESID 32 (A): HA 4.391 4.391 4.573 -0.182 RESID 32 (A): CA 53.470 53.470 51.446 2.024 RESID 32 (A): CB 21.720 21.720 21.078 0.642 RESID 32 (A): H 8.045 8.045 7.942 0.103 RESID 33 (I): N 119.413 119.413 119.693 -0.280 RESID 33 (I): HA 3.882 3.882 4.080 -0.198 RESID 33 (I): CA 63.630 63.630 61.531 2.099 RESID 33 (I): CB 38.791 38.791 38.549 0.242 RESID 33 (I): H 7.471 7.471 7.284 0.187 RESID 34 (E): N 127.220 127.220 128.024 -0.804 RESID 34 (E): HA 4.306 4.306 4.584 -0.278 RESID 34 (E): CA 56.291 56.291 55.243 1.048 RESID 34 (E): CB 29.910 29.910 29.579 0.331 RESID 34 (E): H 8.973 8.973 8.354 0.619 RESID 35 (A): N 119.122 119.122 124.670 -5.548 RESID 35 (A): HA 4.622 4.622 4.572 0.050 RESID 35 (A): CA 54.150 54.150 51.053 3.097 RESID 35 (A): CB 19.827 19.827 20.707 -0.880 RESID 35 (A): H 7.557 7.557 7.878 -0.321 RESID 36 (D): N 121.814 121.814 121.632 0.182 RESID 36 (D): HA 4.575 4.575 4.705 -0.130 RESID 36 (D): CA 55.982 55.982 54.246 1.736 RESID 36 (D): CB 41.691 41.691 40.133 1.558 RESID 36 (D): H 8.582 8.582 8.678 -0.096 RESID 37 (G): N 109.101 109.101 110.082 -0.981 RESID 37 (G): CA 46.108 46.108 44.555 1.553 RESID 37 (G): H 8.297 8.297 7.730 0.567 RESID 38 (F): N 121.524 121.524 125.369 -3.845 RESID 38 (F): HA 4.050 4.050 4.475 -0.425 RESID 38 (F): CA 59.050 59.050 57.954 1.096 RESID 38 (F): CB 39.273 39.273 39.266 0.007 RESID 38 (F): H 7.972 7.972 8.477 -0.505 RESID 40 (T): HA 3.776 3.776 4.502 -0.726 RESID 40 (T): CA 57.432 57.432 61.320 -3.888 RESID 40 (T): CB 64.914 64.914 71.439 -6.526 RESID 40 (T): H 7.370 7.370 8.074 -0.704 RESID 41 (L): N 119.141 119.141 122.961 -3.820 RESID 41 (L): HA 4.433 4.433 4.463 -0.030 RESID 41 (L): CA 53.621 53.621 53.465 0.156 RESID 41 (L): CB 46.674 46.674 44.059 2.615 RESID 41 (L): H 5.887 5.887 8.141 -2.254 RESID 42 (N): N 119.111 119.111 120.901 -1.790 RESID 42 (N): HA 4.948 4.948 4.928 0.020 RESID 42 (N): CA 53.539 53.539 52.611 0.928 RESID 42 (N): CB 43.818 43.818 41.096 2.722 RESID 42 (N): H 8.211 8.211 8.545 -0.334 RESID 43 (E): N 121.200 121.200 125.102 -3.902 RESID 43 (E): HA 3.559 3.559 3.965 -0.406 RESID 43 (E): CA 59.148 59.148 58.093 1.055 RESID 43 (E): CB 30.122 30.122 29.528 0.594 RESID 43 (E): H 8.662 8.662 9.056 -0.394 RESID 44 (G): N 114.013 114.013 115.823 -1.810 RESID 44 (G): CA 46.041 46.041 44.710 1.331 RESID 44 (G): H 9.091 9.091 8.600 0.491 RESID 45 (E): N 121.040 121.040 120.520 0.520 RESID 45 (E): HA 4.172 4.172 4.563 -0.391 RESID 45 (E): CA 57.353 57.353 54.296 3.057 RESID 45 (E): CB 31.022 31.022 32.160 -1.138 RESID 45 (E): H 7.760 7.760 7.865 -0.105 RESID 46 (H): N 126.336 126.336 120.130 6.206 RESID 46 (H): HA 5.013 5.013 4.662 0.351 RESID 46 (H): CA 57.532 57.532 56.170 1.362 RESID 46 (H): CB 33.691 33.691 30.582 3.109 RESID 46 (H): H 8.785 8.785 8.115 0.670 RESID 47 (V): N 115.822 115.822 114.785 1.037 RESID 47 (V): HA 5.355 5.355 4.870 0.485 RESID 47 (V): CA 59.702 59.702 61.029 -1.327 RESID 47 (V): CB 37.630 37.630 35.818 1.812 RESID 47 (V): H 8.605 8.605 8.803 -0.198 RESID 48 (E): N 114.820 114.820 124.944 -10.124 RESID 48 (E): HA 4.641 4.641 4.972 -0.331 RESID 48 (E): CA 56.694 56.694 54.767 1.927 RESID 48 (E): CB 26.902 26.902 32.099 -5.197 RESID 48 (E): H 9.124 9.124 8.388 0.736 RESID 49 (F): N 117.334 117.334 123.317 -5.983 RESID 49 (F): HA 5.227 5.227 5.529 -0.302 RESID 49 (F): CA 57.340 57.340 54.486 2.854 RESID 49 (F): CB 41.130 41.130 42.402 -1.272 RESID 49 (F): H 8.663 8.663 8.731 -0.068 RESID 50 (E): N 110.733 110.733 122.489 -11.756 RESID 50 (E): HA 5.062 5.062 4.645 0.417 RESID 50 (E): CA 60.980 60.980 54.957 6.023 RESID 50 (E): CB 31.200 31.200 31.133 0.067 RESID 50 (E): H 8.979 8.979 8.517 0.462 RESID 51 (V): N 121.323 121.323 120.939 0.384 RESID 51 (V): HA 4.698 4.698 4.658 0.040 RESID 51 (V): CA 62.093 62.093 61.935 0.158 RESID 51 (V): CB 39.642 39.642 31.739 7.903 RESID 51 (V): H 8.694 8.694 8.262 0.432 RESID 52 (E): N 127.810 127.810 128.886 -1.076 RESID 52 (E): HA 4.678 4.678 4.871 -0.193 RESID 52 (E): CA 54.882 54.882 52.657 2.225 RESID 52 (E): CB 32.361 32.361 32.795 -0.434 RESID 52 (E): H 9.189 9.189 8.263 0.926 RESID 54 (G): H 9.310 9.310 8.683 0.627 RESID 55 (R): N 118.520 118.520 120.277 -1.757 RESID 55 (R): HA 4.520 4.520 4.411 0.109 RESID 55 (R): CA 58.981 58.981 55.645 3.336 RESID 55 (R): CB 34.244 34.244 33.333 0.911 RESID 55 (R): H 8.772 8.772 8.109 0.663 RESID 56 (G): N 112.512 112.512 107.076 5.436 RESID 56 (G): CA 45.291 45.291 44.076 1.215 RESID 56 (G): H 7.742 7.742 7.661 0.081 RESID 57 (G): N 123.924 123.924 109.450 14.474 RESID 57 (G): CA 45.523 45.523 47.229 -1.706 RESID 57 (G): H 8.634 8.634 8.332 0.302 RESID 58 (K): N 115.021 115.021 119.926 -4.905 RESID 58 (K): HA 4.338 4.338 4.610 -0.272 RESID 58 (K): CA 56.073 56.073 56.319 -0.246 RESID 58 (K): CB 32.932 32.932 33.344 -0.412 RESID 58 (K): H 8.417 8.417 8.179 0.238 RESID 59 (G): N 108.720 108.720 106.552 2.168 RESID 59 (G): CA 45.092 45.092 45.332 -0.240 RESID 59 (G): H 7.423 7.423 7.870 -0.447 RESID 60 (P): HA 4.871 4.871 4.958 -0.087 RESID 60 (P): CA 63.188 63.188 62.637 0.551 RESID 60 (P): CB 32.890 32.890 31.326 1.564 RESID 61 (Q): N 125.701 125.701 125.365 0.336 RESID 61 (Q): HA 5.180 5.180 5.096 0.084 RESID 61 (Q): CA 51.872 51.872 53.333 -1.461 RESID 61 (Q): CB 23.253 23.253 32.709 -9.457 RESID 61 (Q): H 8.794 8.794 8.164 0.630 RESID 62 (A): N 122.421 122.421 127.329 -4.908 RESID 62 (A): HA 5.049 5.049 4.485 0.564 RESID 62 (A): CA 51.941 51.941 52.038 -0.097 RESID 62 (A): CB 20.920 20.920 17.201 3.719 RESID 62 (A): H 8.898 8.898 8.644 0.254 RESID 63 (K): N 109.000 109.000 119.879 -10.879 RESID 63 (K): HA 4.612 4.612 3.946 0.666 RESID 63 (K): CA 54.221 54.221 58.831 -4.610 RESID 63 (K): H 9.279 9.279 8.116 1.163 RESID 64 (K): N 116.512 116.512 119.083 -2.571 RESID 64 (K): HA 4.129 4.129 4.421 -0.292 RESID 64 (K): CA 55.271 55.271 55.312 -0.041 RESID 64 (K): CB 38.800 38.800 34.081 4.719 RESID 64 (K): H 9.248 9.248 7.487 1.761 RESID 65 (V): N 118.120 118.120 126.351 -8.231 RESID 65 (V): HA 4.648 4.648 5.202 -0.554 RESID 65 (V): CA 64.231 64.231 60.039 4.192 RESID 65 (V): CB 32.272 32.272 35.016 -2.744 RESID 65 (V): H 8.162 8.162 8.176 -0.014 RESID 66 (R): N 120.932 120.932 124.688 -3.756 RESID 66 (R): HA 4.763 4.763 4.828 -0.065 RESID 66 (R): CA 60.393 60.393 53.213 7.180 RESID 66 (R): CB 32.512 32.512 35.063 -2.551 RESID 66 (R): H 9.023 9.023 9.068 -0.045 RESID 67 (R): N 119.710 119.710 123.411 -3.701 RESID 67 (R): HA 4.627 4.627 4.311 0.316 RESID 67 (R): CA 60.391 60.391 56.395 3.996 RESID 67 (R): CB 34.533 34.533 30.725 3.808 RESID 67 (R): H 8.798 8.798 8.635 0.163 N HA C CA CB H RESID 3 (K): -12.587 0.854 ----- 5.629 -3.701 -0.729 RESID 4 (G): -1.123 ----- ----- 1.356 ----- 0.185 RESID 5 (T): 5.410 0.131 ----- -2.026 2.778 0.052 RESID 6 (V): 3.196 -0.359 ----- 3.862 -0.990 0.401 RESID 7 (K): -25.118 -0.314 ----- 2.811 0.184 1.003 RESID 8 (W): -5.758 -0.190 ----- 0.468 1.919 0.177 RESID 9 (F): -4.552 -0.600 ----- 3.832 2.005 0.556 RESID 10 (N): 0.580 0.544 ----- 0.051 2.130 0.095 RESID 11 (A): 1.199 0.763 ----- 1.286 0.987 1.335 RESID 12 (E): -0.862 0.440 ----- -0.697 2.142 -0.020 RESID 13 (K): -0.393 -0.005 ----- 0.774 0.781 -0.470 RESID 14 (G): 0.318 ----- ----- 2.234 ----- -0.003 RESID 15 (Y): -4.722 -0.520 ----- 0.897 2.348 -0.890 RESID 16 (G): -0.267 ----- ----- 0.516 ----- -0.590 RESID 17 (F): -1.896 -0.024 ----- 1.054 3.342 -0.090 RESID 18 (I): -0.215 0.129 ----- -0.374 3.933 1.500 RESID 19 (Q): 1.875 -0.568 ----- 6.688 0.978 1.120 RESID 20 (Q): ----- 0.250 ----- ----- ----- ----- RESID 21 (E): 4.632 0.528 ----- -1.273 1.663 0.392 RESID 22 (E): 0.077 0.128 ----- -1.342 ----- -0.132 RESID 23 (G): -3.690 ----- ----- 1.679 ----- -0.333 RESID 24 (P): ----- -0.280 ----- -5.875 1.629 ----- RESID 25 (D): 1.678 0.145 ----- 2.441 1.576 -0.360 RESID 26 (V): -0.293 -0.314 ----- 1.616 1.418 1.113 RESID 27 (F): 1.407 -0.794 ----- 3.653 1.224 0.167 RESID 28 (V): 1.996 -0.408 ----- -1.225 -0.709 -0.515 RESID 29 (H): 4.192 -0.724 ----- 1.760 0.995 0.103 RESID 30 (F): 2.509 -0.753 ----- -0.157 -0.909 -0.622 RESID 31 (T): 5.453 -0.363 ----- -0.952 -4.343 -0.125 RESID 32 (A): 0.862 -0.182 ----- 2.024 0.642 0.103 RESID 33 (I): -0.280 -0.198 ----- 2.099 0.242 0.187 RESID 34 (E): -0.804 -0.278 ----- 1.048 0.331 0.619 RESID 35 (A): -5.548 0.050 ----- 3.097 -0.880 -0.321 RESID 36 (D): 0.182 -0.130 ----- 1.736 1.558 -0.096 RESID 37 (G): -0.981 ----- ----- 1.553 ----- 0.567 RESID 38 (F): -3.845 -0.425 ----- 1.096 0.007 -0.505 RESID 40 (T): ----- -0.726 ----- -3.888 -6.526 -0.704 RESID 41 (L): -3.820 -0.030 ----- 0.156 2.615 -2.254 RESID 42 (N): -1.790 0.020 ----- 0.928 2.722 -0.334 RESID 43 (E): -3.902 -0.406 ----- 1.055 0.594 -0.394 RESID 44 (G): -1.810 ----- ----- 1.331 ----- 0.491 RESID 45 (E): 0.520 -0.391 ----- 3.057 -1.138 -0.105 RESID 46 (H): 6.206 0.351 ----- 1.362 3.109 0.670 RESID 47 (V): 1.037 0.485 ----- -1.327 1.812 -0.198 RESID 48 (E): -10.124 -0.331 ----- 1.927 -5.197 0.736 RESID 49 (F): -5.983 -0.302 ----- 2.854 -1.272 -0.068 RESID 50 (E): -11.756 0.417 ----- 6.023 0.067 0.462 RESID 51 (V): 0.384 0.040 ----- 0.158 7.903 0.432 RESID 52 (E): -1.076 -0.193 ----- 2.225 -0.434 0.926 RESID 54 (G): ----- ----- ----- ----- ----- 0.627 RESID 55 (R): -1.757 0.109 ----- 3.336 0.911 0.663 RESID 56 (G): 5.436 ----- ----- 1.215 ----- 0.081 RESID 57 (G): 14.474 ----- ----- -1.706 ----- 0.302 RESID 58 (K): -4.905 -0.272 ----- -0.246 -0.412 0.238 RESID 59 (G): 2.168 ----- ----- -0.240 ----- -0.447 RESID 60 (P): ----- -0.087 ----- 0.551 1.564 ----- RESID 61 (Q): 0.336 0.084 ----- -1.461 -9.457 0.630 RESID 62 (A): -4.908 0.564 ----- -0.097 3.719 0.254 RESID 63 (K): -10.879 0.666 ----- -4.610 ----- 1.163 RESID 64 (K): -2.571 -0.292 ----- -0.041 4.719 1.761 RESID 65 (V): -8.231 -0.554 ----- 4.192 -2.744 -0.014 RESID 66 (R): -3.756 -0.065 ----- 7.180 -2.551 -0.045 RESID 67 (R): -3.701 0.316 ----- 3.996 3.808 0.163 DATA CS_STAT_INFO N RMS: 5.725 ppm Count: 59 Average Difference: 1.462 +/- 5.583 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 74 Average Difference: -0.003 +/- 0.523 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.646 ppm Count: 62 Average Difference: -1.129 +/- 2.413 ppm DATA CS_STAT_INFO CB RMS: 2.905 ppm Count: 51 Average Difference: -0.529 +/- 2.885 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 61 Average Difference: -0.154 +/- 0.652 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.007 1.993 RESID 2 (K): HA 4.582 4.582 4.645 -0.063 RESID 2 (K): CA 54.395 54.395 53.646 0.749 RESID 2 (K): CB 34.710 34.710 36.489 -1.779 RESID 2 (K): H 8.628 8.628 8.510 0.118 RESID 3 (K): N 107.200 107.200 119.140 -11.940 RESID 3 (K): HA 5.443 5.443 4.514 0.929 RESID 3 (K): CA 60.714 60.714 54.930 5.784 RESID 3 (K): CB 32.400 32.400 35.618 -3.218 RESID 3 (K): H 7.657 7.657 8.186 -0.529 RESID 4 (G): N 108.916 108.916 109.813 -0.897 RESID 4 (G): CA 47.085 47.085 45.773 1.312 RESID 4 (G): H 8.951 8.951 8.686 0.265 RESID 5 (T): N 119.459 119.459 114.285 5.174 RESID 5 (T): HA 5.063 5.063 4.998 0.065 RESID 5 (T): CA 59.310 59.310 60.583 -1.273 RESID 5 (T): CB 72.727 72.727 70.167 2.560 RESID 5 (T): H 8.199 8.199 8.144 0.055 RESID 6 (V): N 126.647 126.647 124.044 2.603 RESID 6 (V): HA 3.530 3.530 3.855 -0.325 RESID 6 (V): CA 65.690 65.690 61.843 3.847 RESID 6 (V): CB 32.288 32.288 33.073 -0.785 RESID 6 (V): H 8.818 8.818 8.512 0.306 RESID 7 (K): N 104.469 104.469 129.225 -24.756 RESID 7 (K): HA 4.151 4.151 4.469 -0.318 RESID 7 (K): CA 59.757 59.757 57.219 2.538 RESID 7 (K): CB 34.977 34.977 35.093 -0.116 RESID 7 (K): H 9.139 9.139 8.166 0.973 RESID 8 (W): N 110.745 110.745 117.218 -6.473 RESID 8 (W): HA 4.580 4.580 4.707 -0.127 RESID 8 (W): CA 57.229 57.229 57.042 0.187 RESID 8 (W): CB 31.583 31.583 30.500 1.083 RESID 8 (W): H 7.427 7.427 7.293 0.134 RESID 9 (F): N 120.922 120.922 124.873 -3.951 RESID 9 (F): HA 4.149 4.149 4.733 -0.584 RESID 9 (F): CA 60.381 60.381 57.040 3.341 RESID 9 (F): CB 42.933 42.933 40.892 2.041 RESID 9 (F): H 9.247 9.247 8.554 0.693 RESID 10 (N): N 127.119 127.119 124.887 2.232 RESID 10 (N): HA 4.949 4.949 4.549 0.400 RESID 10 (N): CA 52.520 52.520 53.021 -0.501 RESID 10 (N): CB 39.990 39.990 38.382 1.608 RESID 10 (N): H 8.171 8.171 7.553 0.618 RESID 11 (A): N 128.949 128.949 128.617 0.332 RESID 11 (A): HA 4.236 4.236 4.392 -0.156 RESID 11 (A): CA 55.476 55.476 53.464 2.012 RESID 11 (A): CB 19.440 19.440 18.563 0.877 RESID 11 (A): H 9.105 9.105 8.761 0.344 RESID 12 (E): N 117.291 117.291 118.731 -1.440 RESID 12 (E): HA 4.474 4.474 4.109 0.365 RESID 12 (E): CA 57.724 57.724 58.538 -0.815 RESID 12 (E): CB 31.477 31.477 29.166 2.311 RESID 12 (E): H 8.023 8.023 8.662 -0.639 RESID 13 (K): N 116.096 116.096 115.474 0.622 RESID 13 (K): HA 4.277 4.277 4.519 -0.242 RESID 13 (K): CA 57.285 57.285 56.133 1.151 RESID 13 (K): CB 34.493 34.493 34.447 0.046 RESID 13 (K): H 7.437 7.437 7.954 -0.517 RESID 14 (G): N 107.751 107.751 107.732 0.019 RESID 14 (G): CA 47.239 47.239 45.134 2.105 RESID 14 (G): H 8.185 8.185 7.690 0.495 RESID 15 (Y): N 112.589 112.589 116.685 -4.096 RESID 15 (Y): HA 4.936 4.936 5.328 -0.392 RESID 15 (Y): CA 56.020 56.020 54.777 1.243 RESID 15 (Y): CB 43.074 43.074 40.638 2.436 RESID 15 (Y): H 6.666 6.666 7.779 -1.113 RESID 16 (G): N 105.623 105.623 105.246 0.377 RESID 16 (G): CA 45.959 45.959 45.354 0.605 RESID 16 (G): H 8.022 8.022 8.511 -0.489 RESID 17 (F): N 115.128 115.128 117.671 -2.543 RESID 17 (F): HA 5.039 5.039 5.038 0.001 RESID 17 (F): CA 57.509 57.509 56.534 0.975 RESID 17 (F): CB 46.284 46.284 42.967 3.317 RESID 17 (F): H 7.810 7.810 7.879 -0.069 RESID 18 (I): N 121.714 121.714 122.563 -0.849 RESID 18 (I): HA 4.134 4.134 4.054 0.080 RESID 18 (I): CA 60.454 60.454 60.752 -0.298 RESID 18 (I): CB 42.821 42.821 39.071 3.750 RESID 18 (I): H 9.407 9.407 7.949 1.458 RESID 19 (Q): N 126.901 126.901 122.561 4.340 RESID 19 (Q): HA 4.155 4.155 4.747 -0.592 RESID 19 (Q): CA 60.293 60.293 53.404 6.889 RESID 19 (Q): CB 31.390 31.390 30.863 0.527 RESID 19 (Q): H 9.353 9.353 8.260 1.093 RESID 20 (Q): HA 4.717 4.717 4.520 0.197 RESID 21 (E): N 123.394 123.394 119.400 3.994 RESID 21 (E): HA 4.629 4.629 3.994 0.635 RESID 21 (E): CA 57.470 57.470 59.234 -1.764 RESID 21 (E): CB 31.380 31.380 29.576 1.804 RESID 21 (E): H 9.202 9.202 8.851 0.351 RESID 22 (E): N 117.042 117.042 116.666 0.376 RESID 22 (E): HA 4.544 4.544 4.398 0.146 RESID 22 (E): CA 54.711 54.711 56.155 -1.444 RESID 22 (E): H 7.989 7.989 8.210 -0.221 RESID 23 (G): N 107.576 107.576 111.229 -3.653 RESID 23 (G): CA 46.685 46.685 45.009 1.676 RESID 23 (G): H 7.672 7.672 8.063 -0.391 RESID 24 (P): HA 4.134 4.134 4.490 -0.356 RESID 24 (P): CA 57.854 57.854 63.961 -6.106 RESID 24 (P): CB 34.042 34.042 32.703 1.339 RESID 25 (D): N 118.400 118.400 116.874 1.526 RESID 25 (D): HA 4.796 4.796 4.772 0.024 RESID 25 (D): CA 56.353 56.353 53.799 2.554 RESID 25 (D): CB 42.201 42.201 40.565 1.636 RESID 25 (D): H 7.974 7.974 8.157 -0.183 RESID 26 (V): N 121.011 121.011 120.727 0.284 RESID 26 (V): HA 4.302 4.302 4.290 0.012 RESID 26 (V): CA 61.853 61.853 59.947 1.906 RESID 26 (V): CB 35.914 35.914 35.055 0.859 RESID 26 (V): H 9.319 9.319 8.133 1.186 RESID 27 (F): N 130.309 130.309 127.325 2.984 RESID 27 (F): HA 3.416 3.416 3.928 -0.512 RESID 27 (F): CA 59.329 59.329 54.992 4.337 RESID 27 (F): CB 41.293 41.293 40.324 0.969 RESID 27 (F): H 8.575 8.575 8.173 0.402 RESID 28 (V): N 124.445 124.445 122.800 1.645 RESID 28 (V): HA 4.365 4.365 4.810 -0.445 RESID 28 (V): CA 58.593 58.593 59.713 -1.120 RESID 28 (V): CB 34.902 34.902 36.009 -1.107 RESID 28 (V): H 7.785 7.785 8.444 -0.659 RESID 29 (H): N 127.048 127.048 123.145 3.903 RESID 29 (H): HA 4.585 4.585 5.268 -0.683 RESID 29 (H): CA 56.491 56.491 54.713 1.778 RESID 29 (H): CB 34.931 34.931 33.750 1.181 RESID 29 (H): H 8.538 8.538 8.358 0.180 RESID 30 (F): N 123.381 123.381 120.486 2.895 RESID 30 (F): HA 3.919 3.919 4.693 -0.774 RESID 30 (F): CA 60.871 60.871 60.243 0.628 RESID 30 (F): CB 38.312 38.312 39.203 -0.891 RESID 30 (F): H 8.331 8.331 8.828 -0.497 RESID 31 (T): N 117.402 117.402 112.157 5.245 RESID 31 (T): HA 3.656 3.656 4.083 -0.427 RESID 31 (T): CA 60.891 60.891 60.745 0.146 RESID 31 (T): CB 63.467 63.467 68.118 -4.651 RESID 31 (T): H 7.606 7.606 7.737 -0.131 RESID 32 (A): N 124.423 124.423 122.440 1.983 RESID 32 (A): HA 4.391 4.391 4.637 -0.246 RESID 32 (A): CA 53.470 53.470 51.615 1.855 RESID 32 (A): CB 21.720 21.720 20.624 1.096 RESID 32 (A): H 8.045 8.045 7.856 0.189 RESID 33 (I): N 119.413 119.413 120.304 -0.891 RESID 33 (I): HA 3.882 3.882 3.943 -0.061 RESID 33 (I): CA 63.630 63.630 62.094 1.536 RESID 33 (I): CB 38.791 38.791 37.961 0.830 RESID 33 (I): H 7.471 7.471 7.541 -0.070 RESID 34 (E): N 127.220 127.220 128.551 -1.331 RESID 34 (E): HA 4.306 4.306 4.429 -0.123 RESID 34 (E): CA 56.291 56.291 55.864 0.427 RESID 34 (E): CB 29.910 29.910 27.907 2.003 RESID 34 (E): H 8.973 8.973 8.214 0.759 RESID 35 (A): N 119.122 119.122 126.302 -7.180 RESID 35 (A): HA 4.622 4.622 4.622 0.000 RESID 35 (A): CA 54.150 54.150 51.130 3.020 RESID 35 (A): CB 19.827 19.827 21.351 -1.524 RESID 35 (A): H 7.557 7.557 7.659 -0.102 RESID 36 (D): N 121.814 121.814 123.445 -1.631 RESID 36 (D): HA 4.575 4.575 4.583 -0.008 RESID 36 (D): CA 55.982 55.982 54.331 1.651 RESID 36 (D): CB 41.691 41.691 39.604 2.087 RESID 36 (D): H 8.582 8.582 8.563 0.019 RESID 37 (G): N 109.101 109.101 108.070 1.031 RESID 37 (G): CA 46.108 46.108 44.223 1.885 RESID 37 (G): H 8.297 8.297 7.805 0.492 RESID 38 (F): N 121.524 121.524 117.828 3.696 RESID 38 (F): HA 4.050 4.050 4.630 -0.580 RESID 38 (F): CA 59.050 59.050 57.989 1.061 RESID 38 (F): CB 39.273 39.273 38.981 0.292 RESID 38 (F): H 7.972 7.972 8.401 -0.429 RESID 40 (T): HA 3.776 3.776 4.230 -0.454 RESID 40 (T): CA 57.432 57.432 60.143 -2.711 RESID 40 (T): CB 64.914 64.914 70.200 -5.286 RESID 40 (T): H 7.370 7.370 7.845 -0.475 RESID 41 (L): N 119.141 119.141 118.918 0.223 RESID 41 (L): HA 4.433 4.433 4.376 0.057 RESID 41 (L): CA 53.621 53.621 53.348 0.273 RESID 41 (L): CB 46.674 46.674 43.648 3.026 RESID 41 (L): H 5.887 5.887 7.426 -1.539 RESID 42 (N): N 119.111 119.111 118.930 0.181 RESID 42 (N): HA 4.948 4.948 4.900 0.048 RESID 42 (N): CA 53.539 53.539 52.450 1.089 RESID 42 (N): CB 43.818 43.818 40.904 2.914 RESID 42 (N): H 8.211 8.211 8.569 -0.358 RESID 43 (E): N 121.200 121.200 125.667 -4.467 RESID 43 (E): HA 3.559 3.559 4.032 -0.473 RESID 43 (E): CA 59.148 59.148 58.225 0.923 RESID 43 (E): CB 30.122 30.122 29.503 0.619 RESID 43 (E): H 8.662 8.662 9.030 -0.368 RESID 44 (G): N 114.013 114.013 115.867 -1.854 RESID 44 (G): CA 46.041 46.041 44.802 1.239 RESID 44 (G): H 9.091 9.091 8.745 0.346 RESID 45 (E): N 121.040 121.040 120.680 0.360 RESID 45 (E): HA 4.172 4.172 4.548 -0.376 RESID 45 (E): CA 57.353 57.353 54.572 2.781 RESID 45 (E): CB 31.022 31.022 31.973 -0.951 RESID 45 (E): H 7.760 7.760 7.839 -0.079 RESID 46 (H): N 126.336 126.336 120.314 6.022 RESID 46 (H): HA 5.013 5.013 4.671 0.342 RESID 46 (H): CA 57.532 57.532 56.178 1.354 RESID 46 (H): CB 33.691 33.691 30.409 3.282 RESID 46 (H): H 8.785 8.785 8.209 0.576 RESID 47 (V): N 115.822 115.822 114.574 1.248 RESID 47 (V): HA 5.355 5.355 4.970 0.385 RESID 47 (V): CA 59.702 59.702 60.557 -0.855 RESID 47 (V): CB 37.630 37.630 35.570 2.060 RESID 47 (V): H 8.605 8.605 8.928 -0.323 RESID 48 (E): N 114.820 114.820 125.272 -10.452 RESID 48 (E): HA 4.641 4.641 4.877 -0.236 RESID 48 (E): CA 56.694 56.694 54.821 1.873 RESID 48 (E): CB 26.902 26.902 32.077 -5.175 RESID 48 (E): H 9.124 9.124 8.387 0.737 RESID 49 (F): N 117.334 117.334 123.400 -6.066 RESID 49 (F): HA 5.227 5.227 5.621 -0.394 RESID 49 (F): CA 57.340 57.340 54.613 2.727 RESID 49 (F): CB 41.130 41.130 42.382 -1.252 RESID 49 (F): H 8.663 8.663 8.609 0.054 RESID 50 (E): N 110.733 110.733 121.840 -11.107 RESID 50 (E): HA 5.062 5.062 4.713 0.349 RESID 50 (E): CA 60.980 60.980 54.801 6.179 RESID 50 (E): CB 31.200 31.200 30.713 0.487 RESID 50 (E): H 8.979 8.979 8.531 0.448 RESID 51 (V): N 121.323 121.323 120.925 0.398 RESID 51 (V): HA 4.698 4.698 4.644 0.054 RESID 51 (V): CA 62.093 62.093 62.914 -0.821 RESID 51 (V): CB 39.642 39.642 32.361 7.281 RESID 51 (V): H 8.694 8.694 8.342 0.352 RESID 52 (E): N 127.810 127.810 128.103 -0.293 RESID 52 (E): HA 4.678 4.678 4.866 -0.188 RESID 52 (E): CA 54.882 54.882 52.671 2.211 RESID 52 (E): CB 32.361 32.361 31.208 1.153 RESID 52 (E): H 9.189 9.189 8.215 0.974 RESID 54 (G): H 9.310 9.310 8.661 0.649 RESID 55 (R): N 118.520 118.520 120.850 -2.330 RESID 55 (R): HA 4.520 4.520 4.469 0.051 RESID 55 (R): CA 58.981 58.981 55.534 3.447 RESID 55 (R): CB 34.244 34.244 32.768 1.476 RESID 55 (R): H 8.772 8.772 8.131 0.641 RESID 56 (G): N 112.512 112.512 106.927 5.585 RESID 56 (G): CA 45.291 45.291 44.047 1.244 RESID 56 (G): H 7.742 7.742 7.617 0.125 RESID 57 (G): N 123.924 123.924 109.376 14.548 RESID 57 (G): CA 45.523 45.523 47.126 -1.603 RESID 57 (G): H 8.634 8.634 8.299 0.335 RESID 58 (K): N 115.021 115.021 119.682 -4.661 RESID 58 (K): HA 4.338 4.338 4.569 -0.231 RESID 58 (K): CA 56.073 56.073 56.374 -0.301 RESID 58 (K): CB 32.932 32.932 33.560 -0.628 RESID 58 (K): H 8.417 8.417 8.102 0.315 RESID 59 (G): N 108.720 108.720 106.751 1.969 RESID 59 (G): CA 45.092 45.092 45.297 -0.205 RESID 59 (G): H 7.423 7.423 7.800 -0.377 RESID 60 (P): HA 4.871 4.871 4.889 -0.018 RESID 60 (P): CA 63.188 63.188 62.639 0.549 RESID 60 (P): CB 32.890 32.890 31.168 1.722 RESID 61 (Q): N 125.701 125.701 125.311 0.390 RESID 61 (Q): HA 5.180 5.180 5.053 0.127 RESID 61 (Q): CA 51.872 51.872 53.290 -1.418 RESID 61 (Q): CB 23.253 23.253 32.727 -9.474 RESID 61 (Q): H 8.794 8.794 8.079 0.715 RESID 62 (A): N 122.421 122.421 126.521 -4.100 RESID 62 (A): HA 5.049 5.049 4.450 0.599 RESID 62 (A): CA 51.941 51.941 51.967 -0.026 RESID 62 (A): CB 20.920 20.920 17.206 3.715 RESID 62 (A): H 8.898 8.898 8.647 0.251 RESID 63 (K): N 109.000 109.000 119.804 -10.804 RESID 63 (K): HA 4.612 4.612 3.976 0.636 RESID 63 (K): CA 54.221 54.221 58.822 -4.601 RESID 63 (K): H 9.279 9.279 8.212 1.067 RESID 64 (K): N 116.512 116.512 117.798 -1.286 RESID 64 (K): HA 4.129 4.129 4.488 -0.359 RESID 64 (K): CA 55.271 55.271 54.896 0.375 RESID 64 (K): CB 38.800 38.800 33.685 5.115 RESID 64 (K): H 9.248 9.248 7.507 1.741 RESID 65 (V): N 118.120 118.120 125.331 -7.211 RESID 65 (V): HA 4.648 4.648 5.242 -0.594 RESID 65 (V): CA 64.231 64.231 60.062 4.169 RESID 65 (V): CB 32.272 32.272 35.100 -2.828 RESID 65 (V): H 8.162 8.162 8.062 0.100 RESID 66 (R): N 120.932 120.932 125.036 -4.104 RESID 66 (R): HA 4.763 4.763 4.802 -0.039 RESID 66 (R): CA 60.393 60.393 53.950 6.443 RESID 66 (R): CB 32.512 32.512 34.888 -2.376 RESID 66 (R): H 9.023 9.023 8.967 0.056 RESID 67 (R): N 119.710 119.710 123.591 -3.881 RESID 67 (R): HA 4.627 4.627 4.271 0.356 RESID 67 (R): CA 60.391 60.391 56.706 3.685 RESID 67 (R): CB 34.533 34.533 30.594 3.939 RESID 67 (R): H 8.798 8.798 8.532 0.266 N HA C CA CB H RESID 3 (K): -11.940 0.929 ----- 5.784 -3.218 -0.529 RESID 4 (G): -0.897 ----- ----- 1.312 ----- 0.265 RESID 5 (T): 5.174 0.065 ----- -1.273 2.560 0.055 RESID 6 (V): 2.603 -0.325 ----- 3.847 -0.785 0.306 RESID 7 (K): -24.756 -0.318 ----- 2.538 -0.116 0.973 RESID 8 (W): -6.473 -0.127 ----- 0.187 1.083 0.134 RESID 9 (F): -3.951 -0.584 ----- 3.341 2.041 0.693 RESID 10 (N): 2.232 0.400 ----- -0.501 1.608 0.618 RESID 11 (A): 0.332 -0.156 ----- 2.012 0.877 0.344 RESID 12 (E): -1.440 0.365 ----- -0.815 2.311 -0.639 RESID 13 (K): 0.622 -0.242 ----- 1.151 0.046 -0.517 RESID 14 (G): 0.019 ----- ----- 2.105 ----- 0.495 RESID 15 (Y): -4.096 -0.392 ----- 1.243 2.436 -1.113 RESID 16 (G): 0.377 ----- ----- 0.605 ----- -0.489 RESID 17 (F): -2.543 0.001 ----- 0.975 3.317 -0.069 RESID 18 (I): -0.849 0.080 ----- -0.298 3.750 1.458 RESID 19 (Q): 4.340 -0.592 ----- 6.889 0.527 1.093 RESID 20 (Q): ----- 0.197 ----- ----- ----- ----- RESID 21 (E): 3.994 0.635 ----- -1.764 1.804 0.351 RESID 22 (E): 0.376 0.146 ----- -1.444 ----- -0.221 RESID 23 (G): -3.653 ----- ----- 1.676 ----- -0.391 RESID 24 (P): ----- -0.356 ----- -6.106 1.339 ----- RESID 25 (D): 1.526 0.024 ----- 2.554 1.636 -0.183 RESID 26 (V): 0.284 0.012 ----- 1.906 0.859 1.186 RESID 27 (F): 2.984 -0.512 ----- 4.337 0.969 0.402 RESID 28 (V): 1.645 -0.445 ----- -1.120 -1.107 -0.659 RESID 29 (H): 3.903 -0.683 ----- 1.778 1.181 0.180 RESID 30 (F): 2.895 -0.774 ----- 0.628 -0.891 -0.497 RESID 31 (T): 5.245 -0.427 ----- 0.146 -4.651 -0.131 RESID 32 (A): 1.983 -0.246 ----- 1.855 1.096 0.189 RESID 33 (I): -0.891 -0.061 ----- 1.536 0.830 -0.070 RESID 34 (E): -1.331 -0.123 ----- 0.427 2.003 0.759 RESID 35 (A): -7.180 0.000 ----- 3.020 -1.524 -0.102 RESID 36 (D): -1.631 -0.008 ----- 1.651 2.087 0.019 RESID 37 (G): 1.031 ----- ----- 1.885 ----- 0.492 RESID 38 (F): 3.696 -0.580 ----- 1.061 0.292 -0.429 RESID 40 (T): ----- -0.454 ----- -2.711 -5.286 -0.475 RESID 41 (L): 0.223 0.057 ----- 0.273 3.026 -1.539 RESID 42 (N): 0.181 0.048 ----- 1.089 2.914 -0.358 RESID 43 (E): -4.467 -0.473 ----- 0.923 0.619 -0.368 RESID 44 (G): -1.854 ----- ----- 1.239 ----- 0.346 RESID 45 (E): 0.360 -0.376 ----- 2.781 -0.951 -0.079 RESID 46 (H): 6.022 0.342 ----- 1.354 3.282 0.576 RESID 47 (V): 1.248 0.385 ----- -0.855 2.060 -0.323 RESID 48 (E): -10.452 -0.236 ----- 1.873 -5.175 0.737 RESID 49 (F): -6.066 -0.394 ----- 2.727 -1.252 0.054 RESID 50 (E): -11.107 0.349 ----- 6.179 0.487 0.448 RESID 51 (V): 0.398 0.054 ----- -0.821 7.281 0.352 RESID 52 (E): -0.293 -0.188 ----- 2.211 1.153 0.974 RESID 54 (G): ----- ----- ----- ----- ----- 0.649 RESID 55 (R): -2.330 0.051 ----- 3.447 1.476 0.641 RESID 56 (G): 5.585 ----- ----- 1.244 ----- 0.125 RESID 57 (G): 14.548 ----- ----- -1.603 ----- 0.335 RESID 58 (K): -4.661 -0.231 ----- -0.301 -0.628 0.315 RESID 59 (G): 1.969 ----- ----- -0.205 ----- -0.377 RESID 60 (P): ----- -0.018 ----- 0.549 1.722 ----- RESID 61 (Q): 0.390 0.127 ----- -1.418 -9.474 0.715 RESID 62 (A): -4.100 0.599 ----- -0.026 3.715 0.251 RESID 63 (K): -10.804 0.636 ----- -4.601 ----- 1.067 RESID 64 (K): -1.286 -0.359 ----- 0.375 5.115 1.741 RESID 65 (V): -7.211 -0.594 ----- 4.169 -2.828 0.100 RESID 66 (R): -4.104 -0.039 ----- 6.443 -2.376 0.056 RESID 67 (R): -3.881 0.356 ----- 3.685 3.939 0.266 DATA CS_STAT_INFO N RMS: 5.669 ppm Count: 59 Average Difference: 1.120 +/- 5.605 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 74 Average Difference: 0.003 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.605 ppm Count: 62 Average Difference: -1.160 +/- 2.352 ppm DATA CS_STAT_INFO CB RMS: 2.878 ppm Count: 51 Average Difference: -0.576 +/- 2.847 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 61 Average Difference: -0.169 +/- 0.597 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 120.514 2.486 RESID 2 (K): HA 4.582 4.582 4.539 0.043 RESID 2 (K): CA 54.395 54.395 53.466 0.929 RESID 2 (K): CB 34.710 34.710 35.834 -1.125 RESID 2 (K): H 8.628 8.628 8.180 0.448 RESID 3 (K): N 107.200 107.200 119.477 -12.277 RESID 3 (K): HA 5.443 5.443 4.532 0.911 RESID 3 (K): CA 60.714 60.714 55.087 5.627 RESID 3 (K): CB 32.400 32.400 35.742 -3.342 RESID 3 (K): H 7.657 7.657 8.426 -0.769 RESID 4 (G): N 108.916 108.916 110.231 -1.315 RESID 4 (G): CA 47.085 47.085 45.645 1.440 RESID 4 (G): H 8.951 8.951 8.743 0.208 RESID 5 (T): N 119.459 119.459 114.114 5.345 RESID 5 (T): HA 5.063 5.063 4.980 0.083 RESID 5 (T): CA 59.310 59.310 60.689 -1.379 RESID 5 (T): CB 72.727 72.727 69.855 2.872 RESID 5 (T): H 8.199 8.199 8.085 0.115 RESID 6 (V): N 126.647 126.647 123.095 3.552 RESID 6 (V): HA 3.530 3.530 3.963 -0.433 RESID 6 (V): CA 65.690 65.690 61.099 4.591 RESID 6 (V): CB 32.288 32.288 33.789 -1.501 RESID 6 (V): H 8.818 8.818 8.412 0.406 RESID 7 (K): N 104.469 104.469 129.313 -24.844 RESID 7 (K): HA 4.151 4.151 4.457 -0.306 RESID 7 (K): CA 59.757 59.757 56.869 2.888 RESID 7 (K): CB 34.977 34.977 34.799 0.178 RESID 7 (K): H 9.139 9.139 8.117 1.022 RESID 8 (W): N 110.745 110.745 116.315 -5.570 RESID 8 (W): HA 4.580 4.580 4.732 -0.152 RESID 8 (W): CA 57.229 57.229 56.862 0.367 RESID 8 (W): CB 31.583 31.583 30.132 1.451 RESID 8 (W): H 7.427 7.427 7.161 0.266 RESID 9 (F): N 120.922 120.922 125.339 -4.417 RESID 9 (F): HA 4.149 4.149 4.892 -0.743 RESID 9 (F): CA 60.381 60.381 57.429 2.952 RESID 9 (F): CB 42.933 42.933 41.490 1.443 RESID 9 (F): H 9.247 9.247 8.769 0.478 RESID 10 (N): N 127.119 127.119 125.066 2.053 RESID 10 (N): HA 4.949 4.949 4.471 0.478 RESID 10 (N): CA 52.520 52.520 52.530 -0.010 RESID 10 (N): CB 39.990 39.990 39.384 0.606 RESID 10 (N): H 8.171 8.171 7.785 0.386 RESID 11 (A): N 128.949 128.949 129.195 -0.246 RESID 11 (A): HA 4.236 4.236 4.175 0.061 RESID 11 (A): CA 55.476 55.476 53.635 1.841 RESID 11 (A): CB 19.440 19.440 18.931 0.509 RESID 11 (A): H 9.105 9.105 8.611 0.494 RESID 12 (E): N 117.291 117.291 118.127 -0.836 RESID 12 (E): HA 4.474 4.474 4.084 0.390 RESID 12 (E): CA 57.724 57.724 58.590 -0.866 RESID 12 (E): CB 31.477 31.477 29.524 1.953 RESID 12 (E): H 8.023 8.023 8.215 -0.192 RESID 13 (K): N 116.096 116.096 115.073 1.023 RESID 13 (K): HA 4.277 4.277 4.355 -0.078 RESID 13 (K): CA 57.285 57.285 56.057 1.228 RESID 13 (K): CB 34.493 34.493 34.150 0.343 RESID 13 (K): H 7.437 7.437 7.590 -0.153 RESID 14 (G): N 107.751 107.751 107.466 0.285 RESID 14 (G): CA 47.239 47.239 44.982 2.257 RESID 14 (G): H 8.185 8.185 7.631 0.554 RESID 15 (Y): N 112.589 112.589 115.921 -3.332 RESID 15 (Y): HA 4.936 4.936 5.503 -0.567 RESID 15 (Y): CA 56.020 56.020 55.238 0.782 RESID 15 (Y): CB 43.074 43.074 40.465 2.609 RESID 15 (Y): H 6.666 6.666 7.587 -0.921 RESID 16 (G): N 105.623 105.623 105.824 -0.201 RESID 16 (G): CA 45.959 45.959 45.544 0.415 RESID 16 (G): H 8.022 8.022 8.728 -0.706 RESID 17 (F): N 115.128 115.128 117.513 -2.385 RESID 17 (F): HA 5.039 5.039 5.156 -0.117 RESID 17 (F): CA 57.509 57.509 56.649 0.860 RESID 17 (F): CB 46.284 46.284 43.050 3.234 RESID 17 (F): H 7.810 7.810 7.927 -0.117 RESID 18 (I): N 121.714 121.714 122.545 -0.831 RESID 18 (I): HA 4.134 4.134 4.004 0.130 RESID 18 (I): CA 60.454 60.454 60.672 -0.218 RESID 18 (I): CB 42.821 42.821 39.179 3.642 RESID 18 (I): H 9.407 9.407 7.914 1.493 RESID 19 (Q): N 126.901 126.901 122.797 4.104 RESID 19 (Q): HA 4.155 4.155 4.709 -0.554 RESID 19 (Q): CA 60.293 60.293 53.399 6.894 RESID 19 (Q): CB 31.390 31.390 30.211 1.179 RESID 19 (Q): H 9.353 9.353 8.269 1.084 RESID 20 (Q): HA 4.717 4.717 4.430 0.287 RESID 21 (E): N 123.394 123.394 118.828 4.566 RESID 21 (E): HA 4.629 4.629 4.117 0.511 RESID 21 (E): CA 57.470 57.470 58.968 -1.498 RESID 21 (E): CB 31.380 31.380 29.468 1.912 RESID 21 (E): H 9.202 9.202 8.775 0.427 RESID 22 (E): N 117.042 117.042 118.094 -1.052 RESID 22 (E): HA 4.544 4.544 4.385 0.159 RESID 22 (E): CA 54.711 54.711 55.903 -1.192 RESID 22 (E): H 7.989 7.989 8.244 -0.255 RESID 23 (G): N 107.576 107.576 111.473 -3.897 RESID 23 (G): CA 46.685 46.685 45.089 1.596 RESID 23 (G): H 7.672 7.672 8.080 -0.408 RESID 24 (P): HA 4.134 4.134 4.388 -0.254 RESID 24 (P): CA 57.854 57.854 63.718 -5.864 RESID 24 (P): CB 34.042 34.042 32.454 1.588 RESID 25 (D): N 118.400 118.400 116.682 1.718 RESID 25 (D): HA 4.796 4.796 4.722 0.074 RESID 25 (D): CA 56.353 56.353 54.048 2.305 RESID 25 (D): CB 42.201 42.201 40.697 1.504 RESID 25 (D): H 7.974 7.974 8.293 -0.319 RESID 26 (V): N 121.011 121.011 121.102 -0.091 RESID 26 (V): HA 4.302 4.302 4.448 -0.146 RESID 26 (V): CA 61.853 61.853 60.899 0.954 RESID 26 (V): CB 35.914 35.914 35.221 0.693 RESID 26 (V): H 9.319 9.319 8.070 1.249 RESID 27 (F): N 130.309 130.309 128.147 2.162 RESID 27 (F): HA 3.416 3.416 3.958 -0.542 RESID 27 (F): CA 59.329 59.329 55.158 4.171 RESID 27 (F): CB 41.293 41.293 40.762 0.531 RESID 27 (F): H 8.575 8.575 8.280 0.295 RESID 28 (V): N 124.445 124.445 124.182 0.263 RESID 28 (V): HA 4.365 4.365 4.823 -0.458 RESID 28 (V): CA 58.593 58.593 59.249 -0.656 RESID 28 (V): CB 34.902 34.902 35.578 -0.676 RESID 28 (V): H 7.785 7.785 8.503 -0.718 RESID 29 (H): N 127.048 127.048 123.881 3.167 RESID 29 (H): HA 4.585 4.585 5.379 -0.794 RESID 29 (H): CA 56.491 56.491 54.629 1.862 RESID 29 (H): CB 34.931 34.931 34.014 0.917 RESID 29 (H): H 8.538 8.538 8.404 0.134 RESID 30 (F): N 123.381 123.381 121.053 2.328 RESID 30 (F): HA 3.919 3.919 4.686 -0.767 RESID 30 (F): CA 60.871 60.871 59.736 1.135 RESID 30 (F): CB 38.312 38.312 38.926 -0.614 RESID 30 (F): H 8.331 8.331 9.099 -0.768 RESID 31 (T): N 117.402 117.402 112.924 4.478 RESID 31 (T): HA 3.656 3.656 3.963 -0.307 RESID 31 (T): CA 60.891 60.891 60.886 0.004 RESID 31 (T): CB 63.467 63.467 68.472 -5.005 RESID 31 (T): H 7.606 7.606 7.912 -0.306 RESID 32 (A): N 124.423 124.423 121.911 2.512 RESID 32 (A): HA 4.391 4.391 4.657 -0.266 RESID 32 (A): CA 53.470 53.470 51.618 1.852 RESID 32 (A): CB 21.720 21.720 20.557 1.163 RESID 32 (A): H 8.045 8.045 7.786 0.259 RESID 33 (I): N 119.413 119.413 120.389 -0.976 RESID 33 (I): HA 3.882 3.882 3.906 -0.024 RESID 33 (I): CA 63.630 63.630 62.051 1.579 RESID 33 (I): CB 38.791 38.791 37.795 0.995 RESID 33 (I): H 7.471 7.471 7.491 -0.020 RESID 34 (E): N 127.220 127.220 128.824 -1.604 RESID 34 (E): HA 4.306 4.306 4.389 -0.083 RESID 34 (E): CA 56.291 56.291 55.868 0.423 RESID 34 (E): CB 29.910 29.910 27.863 2.047 RESID 34 (E): H 8.973 8.973 8.165 0.808 RESID 35 (A): N 119.122 119.122 126.034 -6.912 RESID 35 (A): HA 4.622 4.622 4.590 0.032 RESID 35 (A): CA 54.150 54.150 51.208 2.942 RESID 35 (A): CB 19.827 19.827 21.477 -1.650 RESID 35 (A): H 7.557 7.557 7.674 -0.117 RESID 36 (D): N 121.814 121.814 123.459 -1.645 RESID 36 (D): HA 4.575 4.575 4.540 0.035 RESID 36 (D): CA 55.982 55.982 54.551 1.431 RESID 36 (D): CB 41.691 41.691 39.283 2.408 RESID 36 (D): H 8.582 8.582 8.751 -0.169 RESID 37 (G): N 109.101 109.101 108.740 0.361 RESID 37 (G): CA 46.108 46.108 44.211 1.897 RESID 37 (G): H 8.297 8.297 7.710 0.587 RESID 38 (F): N 121.524 121.524 119.892 1.632 RESID 38 (F): HA 4.050 4.050 4.526 -0.476 RESID 38 (F): CA 59.050 59.050 58.318 0.732 RESID 38 (F): CB 39.273 39.273 38.179 1.094 RESID 38 (F): H 7.972 7.972 7.817 0.155 RESID 40 (T): HA 3.776 3.776 4.605 -0.829 RESID 40 (T): CA 57.432 57.432 60.714 -3.282 RESID 40 (T): CB 64.914 64.914 69.992 -5.078 RESID 40 (T): H 7.370 7.370 8.022 -0.652 RESID 41 (L): N 119.141 119.141 120.780 -1.639 RESID 41 (L): HA 4.433 4.433 4.468 -0.035 RESID 41 (L): CA 53.621 53.621 53.428 0.193 RESID 41 (L): CB 46.674 46.674 43.754 2.920 RESID 41 (L): H 5.887 5.887 8.063 -2.176 RESID 42 (N): N 119.111 119.111 119.353 -0.242 RESID 42 (N): HA 4.948 4.948 4.875 0.073 RESID 42 (N): CA 53.539 53.539 52.478 1.061 RESID 42 (N): CB 43.818 43.818 40.293 3.525 RESID 42 (N): H 8.211 8.211 8.512 -0.301 RESID 43 (E): N 121.200 121.200 125.826 -4.626 RESID 43 (E): HA 3.559 3.559 4.045 -0.486 RESID 43 (E): CA 59.148 59.148 58.201 0.947 RESID 43 (E): CB 30.122 30.122 29.547 0.575 RESID 43 (E): H 8.662 8.662 9.037 -0.375 RESID 44 (G): N 114.013 114.013 115.849 -1.836 RESID 44 (G): CA 46.041 46.041 44.798 1.243 RESID 44 (G): H 9.091 9.091 8.748 0.343 RESID 45 (E): N 121.040 121.040 120.841 0.199 RESID 45 (E): HA 4.172 4.172 4.504 -0.332 RESID 45 (E): CA 57.353 57.353 54.735 2.618 RESID 45 (E): CB 31.022 31.022 31.809 -0.787 RESID 45 (E): H 7.760 7.760 7.796 -0.036 RESID 46 (H): N 126.336 126.336 120.392 5.944 RESID 46 (H): HA 5.013 5.013 4.639 0.374 RESID 46 (H): CA 57.532 57.532 56.237 1.295 RESID 46 (H): CB 33.691 33.691 30.296 3.396 RESID 46 (H): H 8.785 8.785 8.173 0.612 RESID 47 (V): N 115.822 115.822 115.228 0.594 RESID 47 (V): HA 5.355 5.355 4.879 0.476 RESID 47 (V): CA 59.702 59.702 60.959 -1.257 RESID 47 (V): CB 37.630 37.630 35.839 1.791 RESID 47 (V): H 8.605 8.605 8.805 -0.200 RESID 48 (E): N 114.820 114.820 124.889 -10.069 RESID 48 (E): HA 4.641 4.641 4.912 -0.271 RESID 48 (E): CA 56.694 56.694 54.830 1.864 RESID 48 (E): CB 26.902 26.902 31.993 -5.091 RESID 48 (E): H 9.124 9.124 8.374 0.750 RESID 49 (F): N 117.334 117.334 123.225 -5.891 RESID 49 (F): HA 5.227 5.227 5.562 -0.335 RESID 49 (F): CA 57.340 57.340 54.610 2.730 RESID 49 (F): CB 41.130 41.130 42.461 -1.331 RESID 49 (F): H 8.663 8.663 8.631 0.032 RESID 50 (E): N 110.733 110.733 121.985 -11.252 RESID 50 (E): HA 5.062 5.062 4.745 0.317 RESID 50 (E): CA 60.980 60.980 54.516 6.464 RESID 50 (E): CB 31.200 31.200 31.306 -0.106 RESID 50 (E): H 8.979 8.979 8.543 0.436 RESID 51 (V): N 121.323 121.323 121.196 0.127 RESID 51 (V): HA 4.698 4.698 4.603 0.095 RESID 51 (V): CA 62.093 62.093 62.847 -0.754 RESID 51 (V): CB 39.642 39.642 32.378 7.264 RESID 51 (V): H 8.694 8.694 8.391 0.303 RESID 52 (E): N 127.810 127.810 127.973 -0.163 RESID 52 (E): HA 4.678 4.678 4.810 -0.132 RESID 52 (E): CA 54.882 54.882 52.870 2.012 RESID 52 (E): CB 32.361 32.361 32.076 0.285 RESID 52 (E): H 9.189 9.189 8.296 0.893 RESID 54 (G): H 9.310 9.310 8.706 0.604 RESID 55 (R): N 118.520 118.520 120.650 -2.130 RESID 55 (R): HA 4.520 4.520 4.495 0.025 RESID 55 (R): CA 58.981 58.981 55.794 3.187 RESID 55 (R): CB 34.244 34.244 33.235 1.009 RESID 55 (R): H 8.772 8.772 8.005 0.767 RESID 56 (G): N 112.512 112.512 106.799 5.713 RESID 56 (G): CA 45.291 45.291 43.930 1.361 RESID 56 (G): H 7.742 7.742 7.616 0.126 RESID 57 (G): N 123.924 123.924 109.298 14.626 RESID 57 (G): CA 45.523 45.523 47.251 -1.728 RESID 57 (G): H 8.634 8.634 8.313 0.321 RESID 58 (K): N 115.021 115.021 120.267 -5.246 RESID 58 (K): HA 4.338 4.338 4.573 -0.235 RESID 58 (K): CA 56.073 56.073 56.337 -0.264 RESID 58 (K): CB 32.932 32.932 33.176 -0.244 RESID 58 (K): H 8.417 8.417 8.217 0.200 RESID 59 (G): N 108.720 108.720 106.406 2.314 RESID 59 (G): CA 45.092 45.092 45.238 -0.146 RESID 59 (G): H 7.423 7.423 7.831 -0.408 RESID 60 (P): HA 4.871 4.871 4.933 -0.062 RESID 60 (P): CA 63.188 63.188 62.620 0.568 RESID 60 (P): CB 32.890 32.890 31.183 1.707 RESID 61 (Q): N 125.701 125.701 125.350 0.351 RESID 61 (Q): HA 5.180 5.180 5.042 0.138 RESID 61 (Q): CA 51.872 51.872 53.337 -1.465 RESID 61 (Q): CB 23.253 23.253 32.675 -9.422 RESID 61 (Q): H 8.794 8.794 8.101 0.693 RESID 62 (A): N 122.421 122.421 126.861 -4.440 RESID 62 (A): HA 5.049 5.049 4.425 0.624 RESID 62 (A): CA 51.941 51.941 51.992 -0.051 RESID 62 (A): CB 20.920 20.920 17.190 3.730 RESID 62 (A): H 8.898 8.898 8.592 0.306 RESID 63 (K): N 109.000 109.000 119.848 -10.848 RESID 63 (K): HA 4.612 4.612 3.978 0.634 RESID 63 (K): CA 54.221 54.221 58.797 -4.577 RESID 63 (K): H 9.279 9.279 8.250 1.029 RESID 64 (K): N 116.512 116.512 118.038 -1.526 RESID 64 (K): HA 4.129 4.129 4.484 -0.355 RESID 64 (K): CA 55.271 55.271 55.307 -0.036 RESID 64 (K): CB 38.800 38.800 33.367 5.433 RESID 64 (K): H 9.248 9.248 7.399 1.849 RESID 65 (V): N 118.120 118.120 125.960 -7.840 RESID 65 (V): HA 4.648 4.648 5.257 -0.609 RESID 65 (V): CA 64.231 64.231 59.979 4.252 RESID 65 (V): CB 32.272 32.272 35.270 -2.998 RESID 65 (V): H 8.162 8.162 8.125 0.037 RESID 66 (R): N 120.932 120.932 125.048 -4.116 RESID 66 (R): HA 4.763 4.763 4.838 -0.075 RESID 66 (R): CA 60.393 60.393 53.177 7.216 RESID 66 (R): CB 32.512 32.512 34.989 -2.477 RESID 66 (R): H 9.023 9.023 9.010 0.013 RESID 67 (R): N 119.710 119.710 123.233 -3.523 RESID 67 (R): HA 4.627 4.627 4.295 0.332 RESID 67 (R): CA 60.391 60.391 56.635 3.756 RESID 67 (R): CB 34.533 34.533 30.687 3.846 RESID 67 (R): H 8.798 8.798 8.532 0.266 N HA C CA CB H RESID 3 (K): -12.277 0.911 ----- 5.627 -3.342 -0.769 RESID 4 (G): -1.315 ----- ----- 1.440 ----- 0.208 RESID 5 (T): 5.345 0.083 ----- -1.379 2.872 0.115 RESID 6 (V): 3.552 -0.433 ----- 4.591 -1.501 0.406 RESID 7 (K): -24.844 -0.306 ----- 2.888 0.178 1.022 RESID 8 (W): -5.570 -0.152 ----- 0.367 1.451 0.266 RESID 9 (F): -4.417 -0.743 ----- 2.952 1.443 0.478 RESID 10 (N): 2.053 0.478 ----- -0.010 0.606 0.386 RESID 11 (A): -0.246 0.061 ----- 1.841 0.509 0.494 RESID 12 (E): -0.836 0.390 ----- -0.866 1.953 -0.192 RESID 13 (K): 1.023 -0.078 ----- 1.228 0.343 -0.153 RESID 14 (G): 0.285 ----- ----- 2.257 ----- 0.554 RESID 15 (Y): -3.332 -0.567 ----- 0.782 2.609 -0.921 RESID 16 (G): -0.201 ----- ----- 0.415 ----- -0.706 RESID 17 (F): -2.385 -0.117 ----- 0.860 3.234 -0.117 RESID 18 (I): -0.831 0.130 ----- -0.218 3.642 1.493 RESID 19 (Q): 4.104 -0.554 ----- 6.894 1.179 1.084 RESID 20 (Q): ----- 0.287 ----- ----- ----- ----- RESID 21 (E): 4.566 0.511 ----- -1.498 1.912 0.427 RESID 22 (E): -1.052 0.159 ----- -1.192 ----- -0.255 RESID 23 (G): -3.897 ----- ----- 1.596 ----- -0.408 RESID 24 (P): ----- -0.254 ----- -5.864 1.588 ----- RESID 25 (D): 1.718 0.074 ----- 2.305 1.504 -0.319 RESID 26 (V): -0.091 -0.146 ----- 0.954 0.693 1.249 RESID 27 (F): 2.162 -0.542 ----- 4.171 0.531 0.295 RESID 28 (V): 0.263 -0.458 ----- -0.656 -0.676 -0.718 RESID 29 (H): 3.167 -0.794 ----- 1.862 0.917 0.134 RESID 30 (F): 2.328 -0.767 ----- 1.135 -0.614 -0.768 RESID 31 (T): 4.478 -0.307 ----- 0.004 -5.005 -0.306 RESID 32 (A): 2.512 -0.266 ----- 1.852 1.163 0.259 RESID 33 (I): -0.976 -0.024 ----- 1.579 0.995 -0.020 RESID 34 (E): -1.604 -0.083 ----- 0.423 2.047 0.808 RESID 35 (A): -6.912 0.032 ----- 2.942 -1.650 -0.117 RESID 36 (D): -1.645 0.035 ----- 1.431 2.408 -0.169 RESID 37 (G): 0.361 ----- ----- 1.897 ----- 0.587 RESID 38 (F): 1.632 -0.476 ----- 0.732 1.094 0.155 RESID 40 (T): ----- -0.829 ----- -3.282 -5.078 -0.652 RESID 41 (L): -1.639 -0.035 ----- 0.193 2.920 -2.176 RESID 42 (N): -0.242 0.073 ----- 1.061 3.525 -0.301 RESID 43 (E): -4.626 -0.486 ----- 0.947 0.575 -0.375 RESID 44 (G): -1.836 ----- ----- 1.243 ----- 0.343 RESID 45 (E): 0.199 -0.332 ----- 2.618 -0.787 -0.036 RESID 46 (H): 5.944 0.374 ----- 1.295 3.396 0.612 RESID 47 (V): 0.594 0.476 ----- -1.257 1.791 -0.200 RESID 48 (E): -10.069 -0.271 ----- 1.864 -5.091 0.750 RESID 49 (F): -5.891 -0.335 ----- 2.730 -1.331 0.032 RESID 50 (E): -11.252 0.317 ----- 6.464 -0.106 0.436 RESID 51 (V): 0.127 0.095 ----- -0.754 7.264 0.303 RESID 52 (E): -0.163 -0.132 ----- 2.012 0.285 0.893 RESID 54 (G): ----- ----- ----- ----- ----- 0.604 RESID 55 (R): -2.130 0.025 ----- 3.187 1.009 0.767 RESID 56 (G): 5.713 ----- ----- 1.361 ----- 0.126 RESID 57 (G): 14.626 ----- ----- -1.728 ----- 0.321 RESID 58 (K): -5.246 -0.235 ----- -0.264 -0.244 0.200 RESID 59 (G): 2.314 ----- ----- -0.146 ----- -0.408 RESID 60 (P): ----- -0.062 ----- 0.568 1.707 ----- RESID 61 (Q): 0.351 0.138 ----- -1.465 -9.422 0.693 RESID 62 (A): -4.440 0.624 ----- -0.051 3.730 0.306 RESID 63 (K): -10.848 0.634 ----- -4.577 ----- 1.029 RESID 64 (K): -1.526 -0.355 ----- -0.036 5.433 1.849 RESID 65 (V): -7.840 -0.609 ----- 4.252 -2.998 0.037 RESID 66 (R): -4.116 -0.075 ----- 7.216 -2.477 0.013 RESID 67 (R): -3.523 0.332 ----- 3.756 3.846 0.266 DATA CS_STAT_INFO N RMS: 5.663 ppm Count: 59 Average Difference: 1.287 +/- 5.562 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 74 Average Difference: -0.002 +/- 0.524 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.632 ppm Count: 62 Average Difference: -1.153 +/- 2.385 ppm DATA CS_STAT_INFO CB RMS: 2.886 ppm Count: 51 Average Difference: -0.567 +/- 2.858 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 61 Average Difference: -0.170 +/- 0.640 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 122.115 0.885 RESID 2 (K): HA 4.582 4.582 4.515 0.067 RESID 2 (K): CA 54.395 54.395 53.606 0.789 RESID 2 (K): CB 34.710 34.710 35.449 -0.739 RESID 2 (K): H 8.628 8.628 8.521 0.107 RESID 3 (K): N 107.200 107.200 119.626 -12.426 RESID 3 (K): HA 5.443 5.443 4.588 0.855 RESID 3 (K): CA 60.714 60.714 54.985 5.729 RESID 3 (K): CB 32.400 32.400 36.002 -3.602 RESID 3 (K): H 7.657 7.657 8.367 -0.710 RESID 4 (G): N 108.916 108.916 110.695 -1.779 RESID 4 (G): CA 47.085 47.085 45.662 1.423 RESID 4 (G): H 8.951 8.951 8.774 0.177 RESID 5 (T): N 119.459 119.459 114.199 5.260 RESID 5 (T): HA 5.063 5.063 4.902 0.161 RESID 5 (T): CA 59.310 59.310 60.466 -1.156 RESID 5 (T): CB 72.727 72.727 69.945 2.782 RESID 5 (T): H 8.199 8.199 8.048 0.151 RESID 6 (V): N 126.647 126.647 122.520 4.127 RESID 6 (V): HA 3.530 3.530 3.996 -0.466 RESID 6 (V): CA 65.690 65.690 61.112 4.578 RESID 6 (V): CB 32.288 32.288 33.788 -1.500 RESID 6 (V): H 8.818 8.818 8.504 0.314 RESID 7 (K): N 104.469 104.469 129.366 -24.897 RESID 7 (K): HA 4.151 4.151 4.478 -0.327 RESID 7 (K): CA 59.757 59.757 56.806 2.951 RESID 7 (K): CB 34.977 34.977 34.854 0.123 RESID 7 (K): H 9.139 9.139 8.120 1.019 RESID 8 (W): N 110.745 110.745 117.384 -6.639 RESID 8 (W): HA 4.580 4.580 4.728 -0.148 RESID 8 (W): CA 57.229 57.229 56.815 0.414 RESID 8 (W): CB 31.583 31.583 29.935 1.648 RESID 8 (W): H 7.427 7.427 7.192 0.235 RESID 9 (F): N 120.922 120.922 124.932 -4.010 RESID 9 (F): HA 4.149 4.149 4.770 -0.621 RESID 9 (F): CA 60.381 60.381 57.080 3.301 RESID 9 (F): CB 42.933 42.933 41.201 1.732 RESID 9 (F): H 9.247 9.247 8.732 0.515 RESID 10 (N): N 127.119 127.119 126.151 0.968 RESID 10 (N): HA 4.949 4.949 4.604 0.345 RESID 10 (N): CA 52.520 52.520 52.776 -0.256 RESID 10 (N): CB 39.990 39.990 38.383 1.607 RESID 10 (N): H 8.171 8.171 8.158 0.013 RESID 11 (A): N 128.949 128.949 127.685 1.264 RESID 11 (A): HA 4.236 4.236 4.141 0.095 RESID 11 (A): CA 55.476 55.476 53.875 1.601 RESID 11 (A): CB 19.440 19.440 19.057 0.383 RESID 11 (A): H 9.105 9.105 8.223 0.882 RESID 12 (E): N 117.291 117.291 118.275 -0.984 RESID 12 (E): HA 4.474 4.474 4.091 0.383 RESID 12 (E): CA 57.724 57.724 58.806 -1.082 RESID 12 (E): CB 31.477 31.477 29.325 2.152 RESID 12 (E): H 8.023 8.023 8.456 -0.433 RESID 13 (K): N 116.096 116.096 116.530 -0.434 RESID 13 (K): HA 4.277 4.277 4.350 -0.073 RESID 13 (K): CA 57.285 57.285 56.509 0.776 RESID 13 (K): CB 34.493 34.493 33.587 0.906 RESID 13 (K): H 7.437 7.437 8.053 -0.616 RESID 14 (G): N 107.751 107.751 107.857 -0.106 RESID 14 (G): CA 47.239 47.239 44.811 2.428 RESID 14 (G): H 8.185 8.185 7.956 0.229 RESID 15 (Y): N 112.589 112.589 116.763 -4.174 RESID 15 (Y): HA 4.936 4.936 5.702 -0.766 RESID 15 (Y): CA 56.020 56.020 55.143 0.877 RESID 15 (Y): CB 43.074 43.074 40.372 2.702 RESID 15 (Y): H 6.666 6.666 8.056 -1.390 RESID 16 (G): N 105.623 105.623 107.283 -1.660 RESID 16 (G): CA 45.959 45.959 44.242 1.717 RESID 16 (G): H 8.022 8.022 8.818 -0.796 RESID 17 (F): N 115.128 115.128 116.886 -1.758 RESID 17 (F): HA 5.039 5.039 5.068 -0.029 RESID 17 (F): CA 57.509 57.509 56.433 1.076 RESID 17 (F): CB 46.284 46.284 42.452 3.832 RESID 17 (F): H 7.810 7.810 7.731 0.079 RESID 18 (I): N 121.714 121.714 122.506 -0.792 RESID 18 (I): HA 4.134 4.134 4.008 0.126 RESID 18 (I): CA 60.454 60.454 60.696 -0.242 RESID 18 (I): CB 42.821 42.821 39.022 3.799 RESID 18 (I): H 9.407 9.407 7.784 1.623 RESID 19 (Q): N 126.901 126.901 120.751 6.150 RESID 19 (Q): HA 4.155 4.155 4.735 -0.580 RESID 19 (Q): CA 60.293 60.293 53.426 6.867 RESID 19 (Q): CB 31.390 31.390 31.355 0.035 RESID 19 (Q): H 9.353 9.353 8.367 0.986 RESID 20 (Q): HA 4.717 4.717 4.517 0.200 RESID 21 (E): N 123.394 123.394 119.126 4.268 RESID 21 (E): HA 4.629 4.629 4.068 0.561 RESID 21 (E): CA 57.470 57.470 58.887 -1.417 RESID 21 (E): CB 31.380 31.380 29.564 1.816 RESID 21 (E): H 9.202 9.202 8.764 0.438 RESID 22 (E): N 117.042 117.042 118.543 -1.501 RESID 22 (E): HA 4.544 4.544 4.361 0.183 RESID 22 (E): CA 54.711 54.711 56.056 -1.345 RESID 22 (E): H 7.989 7.989 8.243 -0.254 RESID 23 (G): N 107.576 107.576 110.995 -3.419 RESID 23 (G): CA 46.685 46.685 44.948 1.737 RESID 23 (G): H 7.672 7.672 8.028 -0.356 RESID 24 (P): HA 4.134 4.134 4.408 -0.274 RESID 24 (P): CA 57.854 57.854 63.670 -5.816 RESID 24 (P): CB 34.042 34.042 32.331 1.710 RESID 25 (D): N 118.400 118.400 116.630 1.770 RESID 25 (D): HA 4.796 4.796 4.571 0.225 RESID 25 (D): CA 56.353 56.353 53.880 2.473 RESID 25 (D): CB 42.201 42.201 40.654 1.547 RESID 25 (D): H 7.974 7.974 8.269 -0.295 RESID 26 (V): N 121.011 121.011 121.427 -0.416 RESID 26 (V): HA 4.302 4.302 4.587 -0.285 RESID 26 (V): CA 61.853 61.853 60.146 1.707 RESID 26 (V): CB 35.914 35.914 34.383 1.531 RESID 26 (V): H 9.319 9.319 8.002 1.317 RESID 27 (F): N 130.309 130.309 129.140 1.169 RESID 27 (F): HA 3.416 3.416 4.262 -0.846 RESID 27 (F): CA 59.329 59.329 55.524 3.805 RESID 27 (F): CB 41.293 41.293 40.081 1.212 RESID 27 (F): H 8.575 8.575 8.468 0.107 RESID 28 (V): N 124.445 124.445 124.270 0.175 RESID 28 (V): HA 4.365 4.365 4.528 -0.163 RESID 28 (V): CA 58.593 58.593 58.967 -0.374 RESID 28 (V): CB 34.902 34.902 35.456 -0.555 RESID 28 (V): H 7.785 7.785 8.292 -0.507 RESID 29 (H): N 127.048 127.048 123.471 3.577 RESID 29 (H): HA 4.585 4.585 5.298 -0.713 RESID 29 (H): CA 56.491 56.491 53.603 2.888 RESID 29 (H): CB 34.931 34.931 33.254 1.677 RESID 29 (H): H 8.538 8.538 8.104 0.434 RESID 30 (F): N 123.381 123.381 120.616 2.765 RESID 30 (F): HA 3.919 3.919 4.825 -0.906 RESID 30 (F): CA 60.871 60.871 59.930 0.941 RESID 30 (F): CB 38.312 38.312 39.093 -0.780 RESID 30 (F): H 8.331 8.331 9.124 -0.793 RESID 31 (T): N 117.402 117.402 112.286 5.116 RESID 31 (T): HA 3.656 3.656 3.910 -0.254 RESID 31 (T): CA 60.891 60.891 60.880 0.011 RESID 31 (T): CB 63.467 63.467 67.231 -3.764 RESID 31 (T): H 7.606 7.606 7.901 -0.295 RESID 32 (A): N 124.423 124.423 122.590 1.833 RESID 32 (A): HA 4.391 4.391 4.571 -0.180 RESID 32 (A): CA 53.470 53.470 51.296 2.174 RESID 32 (A): CB 21.720 21.720 20.835 0.885 RESID 32 (A): H 8.045 8.045 7.872 0.173 RESID 33 (I): N 119.413 119.413 119.986 -0.573 RESID 33 (I): HA 3.882 3.882 4.035 -0.153 RESID 33 (I): CA 63.630 63.630 61.892 1.738 RESID 33 (I): CB 38.791 38.791 38.808 -0.017 RESID 33 (I): H 7.471 7.471 7.286 0.185 RESID 34 (E): N 127.220 127.220 126.479 0.741 RESID 34 (E): HA 4.306 4.306 4.563 -0.257 RESID 34 (E): CA 56.291 56.291 55.123 1.168 RESID 34 (E): CB 29.910 29.910 29.804 0.106 RESID 34 (E): H 8.973 8.973 8.285 0.688 RESID 35 (A): N 119.122 119.122 124.121 -4.999 RESID 35 (A): HA 4.622 4.622 4.568 0.054 RESID 35 (A): CA 54.150 54.150 50.963 3.187 RESID 35 (A): CB 19.827 19.827 21.214 -1.387 RESID 35 (A): H 7.557 7.557 7.916 -0.359 RESID 36 (D): N 121.814 121.814 121.622 0.192 RESID 36 (D): HA 4.575 4.575 4.705 -0.130 RESID 36 (D): CA 55.982 55.982 54.599 1.383 RESID 36 (D): CB 41.691 41.691 39.763 1.928 RESID 36 (D): H 8.582 8.582 8.700 -0.118 RESID 37 (G): N 109.101 109.101 109.812 -0.711 RESID 37 (G): CA 46.108 46.108 44.554 1.554 RESID 37 (G): H 8.297 8.297 7.799 0.498 RESID 38 (F): N 121.524 121.524 124.511 -2.987 RESID 38 (F): HA 4.050 4.050 4.411 -0.361 RESID 38 (F): CA 59.050 59.050 58.403 0.647 RESID 38 (F): CB 39.273 39.273 39.257 0.016 RESID 38 (F): H 7.972 7.972 8.693 -0.721 RESID 40 (T): HA 3.776 3.776 3.975 -0.199 RESID 40 (T): CA 57.432 57.432 59.751 -2.319 RESID 40 (T): CB 64.914 64.914 71.078 -6.164 RESID 40 (T): H 7.370 7.370 7.896 -0.526 RESID 41 (L): N 119.141 119.141 119.253 -0.112 RESID 41 (L): HA 4.433 4.433 4.497 -0.064 RESID 41 (L): CA 53.621 53.621 52.796 0.825 RESID 41 (L): CB 46.674 46.674 43.287 3.387 RESID 41 (L): H 5.887 5.887 7.124 -1.237 RESID 42 (N): N 119.111 119.111 118.754 0.357 RESID 42 (N): HA 4.948 4.948 4.853 0.095 RESID 42 (N): CA 53.539 53.539 52.018 1.521 RESID 42 (N): CB 43.818 43.818 41.398 2.420 RESID 42 (N): H 8.211 8.211 8.354 -0.143 RESID 43 (E): N 121.200 121.200 124.964 -3.764 RESID 43 (E): HA 3.559 3.559 3.919 -0.360 RESID 43 (E): CA 59.148 59.148 58.202 0.946 RESID 43 (E): CB 30.122 30.122 29.620 0.502 RESID 43 (E): H 8.662 8.662 9.017 -0.355 RESID 44 (G): N 114.013 114.013 114.933 -0.920 RESID 44 (G): CA 46.041 46.041 44.866 1.175 RESID 44 (G): H 9.091 9.091 8.539 0.552 RESID 45 (E): N 121.040 121.040 121.076 -0.036 RESID 45 (E): HA 4.172 4.172 4.763 -0.591 RESID 45 (E): CA 57.353 57.353 54.117 3.236 RESID 45 (E): CB 31.022 31.022 32.221 -1.199 RESID 45 (E): H 7.760 7.760 7.955 -0.195 RESID 46 (H): N 126.336 126.336 120.027 6.309 RESID 46 (H): HA 5.013 5.013 4.701 0.312 RESID 46 (H): CA 57.532 57.532 56.144 1.388 RESID 46 (H): CB 33.691 33.691 30.605 3.086 RESID 46 (H): H 8.785 8.785 8.178 0.607 RESID 47 (V): N 115.822 115.822 114.264 1.558 RESID 47 (V): HA 5.355 5.355 4.945 0.410 RESID 47 (V): CA 59.702 59.702 60.579 -0.877 RESID 47 (V): CB 37.630 37.630 35.550 2.080 RESID 47 (V): H 8.605 8.605 8.933 -0.328 RESID 48 (E): N 114.820 114.820 125.134 -10.314 RESID 48 (E): HA 4.641 4.641 4.857 -0.216 RESID 48 (E): CA 56.694 56.694 54.801 1.893 RESID 48 (E): CB 26.902 26.902 32.006 -5.104 RESID 48 (E): H 9.124 9.124 8.383 0.741 RESID 49 (F): N 117.334 117.334 123.241 -5.907 RESID 49 (F): HA 5.227 5.227 5.620 -0.393 RESID 49 (F): CA 57.340 57.340 54.626 2.714 RESID 49 (F): CB 41.130 41.130 42.280 -1.150 RESID 49 (F): H 8.663 8.663 8.584 0.079 RESID 50 (E): N 110.733 110.733 122.188 -11.455 RESID 50 (E): HA 5.062 5.062 4.631 0.431 RESID 50 (E): CA 60.980 60.980 54.917 6.063 RESID 50 (E): CB 31.200 31.200 30.770 0.430 RESID 50 (E): H 8.979 8.979 8.562 0.417 RESID 51 (V): N 121.323 121.323 121.144 0.179 RESID 51 (V): HA 4.698 4.698 4.563 0.135 RESID 51 (V): CA 62.093 62.093 62.876 -0.783 RESID 51 (V): CB 39.642 39.642 32.404 7.238 RESID 51 (V): H 8.694 8.694 8.315 0.379 RESID 52 (E): N 127.810 127.810 128.030 -0.220 RESID 52 (E): HA 4.678 4.678 4.931 -0.253 RESID 52 (E): CA 54.882 54.882 52.802 2.080 RESID 52 (E): CB 32.361 32.361 32.755 -0.394 RESID 52 (E): H 9.189 9.189 8.226 0.963 RESID 54 (G): H 9.310 9.310 8.675 0.635 RESID 55 (R): N 118.520 118.520 120.716 -2.196 RESID 55 (R): HA 4.520 4.520 4.503 0.017 RESID 55 (R): CA 58.981 58.981 55.834 3.147 RESID 55 (R): CB 34.244 34.244 32.922 1.322 RESID 55 (R): H 8.772 8.772 8.107 0.665 RESID 56 (G): N 112.512 112.512 106.860 5.652 RESID 56 (G): CA 45.291 45.291 44.135 1.157 RESID 56 (G): H 7.742 7.742 7.673 0.069 RESID 57 (G): N 123.924 123.924 109.756 14.168 RESID 57 (G): CA 45.523 45.523 47.426 -1.903 RESID 57 (G): H 8.634 8.634 8.405 0.229 RESID 58 (K): N 115.021 115.021 119.807 -4.786 RESID 58 (K): HA 4.338 4.338 4.610 -0.272 RESID 58 (K): CA 56.073 56.073 56.764 -0.691 RESID 58 (K): CB 32.932 32.932 33.276 -0.344 RESID 58 (K): H 8.417 8.417 8.286 0.131 RESID 59 (G): N 108.720 108.720 106.093 2.627 RESID 59 (G): CA 45.092 45.092 45.202 -0.110 RESID 59 (G): H 7.423 7.423 7.767 -0.344 RESID 60 (P): HA 4.871 4.871 4.926 -0.055 RESID 60 (P): CA 63.188 63.188 62.631 0.557 RESID 60 (P): CB 32.890 32.890 31.070 1.820 RESID 61 (Q): N 125.701 125.701 125.440 0.261 RESID 61 (Q): HA 5.180 5.180 5.018 0.162 RESID 61 (Q): CA 51.872 51.872 53.329 -1.457 RESID 61 (Q): CB 23.253 23.253 32.546 -9.293 RESID 61 (Q): H 8.794 8.794 8.133 0.661 RESID 62 (A): N 122.421 122.421 127.005 -4.584 RESID 62 (A): HA 5.049 5.049 4.505 0.544 RESID 62 (A): CA 51.941 51.941 51.974 -0.033 RESID 62 (A): CB 20.920 20.920 17.146 3.774 RESID 62 (A): H 8.898 8.898 8.628 0.270 RESID 63 (K): N 109.000 109.000 119.140 -10.140 RESID 63 (K): HA 4.612 4.612 3.935 0.677 RESID 63 (K): CA 54.221 54.221 58.831 -4.611 RESID 63 (K): H 9.279 9.279 8.097 1.182 RESID 64 (K): N 116.512 116.512 117.780 -1.268 RESID 64 (K): HA 4.129 4.129 4.510 -0.381 RESID 64 (K): CA 55.271 55.271 55.388 -0.117 RESID 64 (K): CB 38.800 38.800 33.651 5.149 RESID 64 (K): H 9.248 9.248 7.378 1.870 RESID 65 (V): N 118.120 118.120 126.083 -7.963 RESID 65 (V): HA 4.648 4.648 5.220 -0.572 RESID 65 (V): CA 64.231 64.231 60.243 3.988 RESID 65 (V): CB 32.272 32.272 35.612 -3.340 RESID 65 (V): H 8.162 8.162 8.336 -0.174 RESID 66 (R): N 120.932 120.932 124.856 -3.924 RESID 66 (R): HA 4.763 4.763 4.840 -0.077 RESID 66 (R): CA 60.393 60.393 53.245 7.148 RESID 66 (R): CB 32.512 32.512 34.825 -2.313 RESID 66 (R): H 9.023 9.023 9.063 -0.040 RESID 67 (R): N 119.710 119.710 123.805 -4.095 RESID 67 (R): HA 4.627 4.627 4.294 0.333 RESID 67 (R): CA 60.391 60.391 56.611 3.780 RESID 67 (R): CB 34.533 34.533 30.715 3.818 RESID 67 (R): H 8.798 8.798 8.645 0.153 N HA C CA CB H RESID 3 (K): -12.426 0.855 ----- 5.729 -3.602 -0.710 RESID 4 (G): -1.779 ----- ----- 1.423 ----- 0.177 RESID 5 (T): 5.260 0.161 ----- -1.156 2.782 0.151 RESID 6 (V): 4.127 -0.466 ----- 4.578 -1.500 0.314 RESID 7 (K): -24.897 -0.327 ----- 2.951 0.123 1.019 RESID 8 (W): -6.639 -0.148 ----- 0.414 1.648 0.235 RESID 9 (F): -4.010 -0.621 ----- 3.301 1.732 0.515 RESID 10 (N): 0.968 0.345 ----- -0.256 1.607 0.013 RESID 11 (A): 1.264 0.095 ----- 1.601 0.383 0.882 RESID 12 (E): -0.984 0.383 ----- -1.082 2.152 -0.433 RESID 13 (K): -0.434 -0.073 ----- 0.776 0.906 -0.616 RESID 14 (G): -0.106 ----- ----- 2.428 ----- 0.229 RESID 15 (Y): -4.174 -0.766 ----- 0.877 2.702 -1.390 RESID 16 (G): -1.660 ----- ----- 1.717 ----- -0.796 RESID 17 (F): -1.758 -0.029 ----- 1.076 3.832 0.079 RESID 18 (I): -0.792 0.126 ----- -0.242 3.799 1.623 RESID 19 (Q): 6.150 -0.580 ----- 6.867 0.035 0.986 RESID 20 (Q): ----- 0.200 ----- ----- ----- ----- RESID 21 (E): 4.268 0.561 ----- -1.417 1.816 0.438 RESID 22 (E): -1.501 0.183 ----- -1.345 ----- -0.254 RESID 23 (G): -3.419 ----- ----- 1.737 ----- -0.356 RESID 24 (P): ----- -0.274 ----- -5.816 1.710 ----- RESID 25 (D): 1.770 0.225 ----- 2.473 1.547 -0.295 RESID 26 (V): -0.416 -0.285 ----- 1.707 1.531 1.317 RESID 27 (F): 1.169 -0.846 ----- 3.805 1.212 0.107 RESID 28 (V): 0.175 -0.163 ----- -0.374 -0.555 -0.507 RESID 29 (H): 3.577 -0.713 ----- 2.888 1.677 0.434 RESID 30 (F): 2.765 -0.906 ----- 0.941 -0.780 -0.793 RESID 31 (T): 5.116 -0.254 ----- 0.011 -3.764 -0.295 RESID 32 (A): 1.833 -0.180 ----- 2.174 0.885 0.173 RESID 33 (I): -0.573 -0.153 ----- 1.738 -0.017 0.185 RESID 34 (E): 0.741 -0.257 ----- 1.168 0.106 0.688 RESID 35 (A): -4.999 0.054 ----- 3.187 -1.387 -0.359 RESID 36 (D): 0.192 -0.130 ----- 1.383 1.928 -0.118 RESID 37 (G): -0.711 ----- ----- 1.554 ----- 0.498 RESID 38 (F): -2.987 -0.361 ----- 0.647 0.016 -0.721 RESID 40 (T): ----- -0.199 ----- -2.319 -6.164 -0.526 RESID 41 (L): -0.112 -0.064 ----- 0.825 3.387 -1.237 RESID 42 (N): 0.357 0.095 ----- 1.521 2.420 -0.143 RESID 43 (E): -3.764 -0.360 ----- 0.946 0.502 -0.355 RESID 44 (G): -0.920 ----- ----- 1.175 ----- 0.552 RESID 45 (E): -0.036 -0.591 ----- 3.236 -1.199 -0.195 RESID 46 (H): 6.309 0.312 ----- 1.388 3.086 0.607 RESID 47 (V): 1.558 0.410 ----- -0.877 2.080 -0.328 RESID 48 (E): -10.314 -0.216 ----- 1.893 -5.104 0.741 RESID 49 (F): -5.907 -0.393 ----- 2.714 -1.150 0.079 RESID 50 (E): -11.455 0.431 ----- 6.063 0.430 0.417 RESID 51 (V): 0.179 0.135 ----- -0.783 7.238 0.379 RESID 52 (E): -0.220 -0.253 ----- 2.080 -0.394 0.963 RESID 54 (G): ----- ----- ----- ----- ----- 0.635 RESID 55 (R): -2.196 0.017 ----- 3.147 1.322 0.665 RESID 56 (G): 5.652 ----- ----- 1.157 ----- 0.069 RESID 57 (G): 14.168 ----- ----- -1.903 ----- 0.229 RESID 58 (K): -4.786 -0.272 ----- -0.691 -0.344 0.131 RESID 59 (G): 2.627 ----- ----- -0.110 ----- -0.344 RESID 60 (P): ----- -0.055 ----- 0.557 1.820 ----- RESID 61 (Q): 0.261 0.162 ----- -1.457 -9.293 0.661 RESID 62 (A): -4.584 0.544 ----- -0.033 3.774 0.270 RESID 63 (K): -10.140 0.677 ----- -4.611 ----- 1.182 RESID 64 (K): -1.268 -0.381 ----- -0.117 5.149 1.870 RESID 65 (V): -7.963 -0.572 ----- 3.988 -3.340 -0.174 RESID 66 (R): -3.924 -0.077 ----- 7.148 -2.313 -0.040 RESID 67 (R): -4.095 0.333 ----- 3.780 3.818 0.153 DATA CS_STAT_INFO N RMS: 5.658 ppm Count: 59 Average Difference: 1.264 +/- 5.563 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 74 Average Difference: 0.010 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.647 ppm Count: 62 Average Difference: -1.241 +/- 2.356 ppm DATA CS_STAT_INFO CB RMS: 2.887 ppm Count: 51 Average Difference: -0.539 +/- 2.864 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 61 Average Difference: -0.144 +/- 0.636 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 120.734 2.266 RESID 2 (K): HA 4.582 4.582 4.530 0.052 RESID 2 (K): CA 54.395 54.395 53.504 0.891 RESID 2 (K): CB 34.710 34.710 35.630 -0.920 RESID 2 (K): H 8.628 8.628 8.197 0.431 RESID 3 (K): N 107.200 107.200 118.909 -11.709 RESID 3 (K): HA 5.443 5.443 4.713 0.730 RESID 3 (K): CA 60.714 60.714 54.934 5.780 RESID 3 (K): CB 32.400 32.400 36.144 -3.744 RESID 3 (K): H 7.657 7.657 8.082 -0.425 RESID 4 (G): N 108.916 108.916 110.100 -1.184 RESID 4 (G): CA 47.085 47.085 45.610 1.475 RESID 4 (G): H 8.951 8.951 8.826 0.125 RESID 5 (T): N 119.459 119.459 114.583 4.876 RESID 5 (T): HA 5.063 5.063 4.910 0.153 RESID 5 (T): CA 59.310 59.310 60.368 -1.058 RESID 5 (T): CB 72.727 72.727 69.672 3.055 RESID 5 (T): H 8.199 8.199 8.096 0.103 RESID 6 (V): N 126.647 126.647 124.453 2.194 RESID 6 (V): HA 3.530 3.530 3.984 -0.454 RESID 6 (V): CA 65.690 65.690 61.217 4.473 RESID 6 (V): CB 32.288 32.288 33.502 -1.214 RESID 6 (V): H 8.818 8.818 8.407 0.411 RESID 7 (K): N 104.469 104.469 129.514 -25.045 RESID 7 (K): HA 4.151 4.151 4.478 -0.327 RESID 7 (K): CA 59.757 59.757 57.657 2.099 RESID 7 (K): CB 34.977 34.977 34.965 0.012 RESID 7 (K): H 9.139 9.139 8.226 0.913 RESID 8 (W): N 110.745 110.745 116.448 -5.703 RESID 8 (W): HA 4.580 4.580 4.759 -0.179 RESID 8 (W): CA 57.229 57.229 56.867 0.362 RESID 8 (W): CB 31.583 31.583 29.783 1.800 RESID 8 (W): H 7.427 7.427 7.434 -0.007 RESID 9 (F): N 120.922 120.922 126.096 -5.174 RESID 9 (F): HA 4.149 4.149 4.801 -0.652 RESID 9 (F): CA 60.381 60.381 56.829 3.552 RESID 9 (F): CB 42.933 42.933 41.033 1.899 RESID 9 (F): H 9.247 9.247 8.513 0.734 RESID 10 (N): N 127.119 127.119 125.691 1.428 RESID 10 (N): HA 4.949 4.949 4.596 0.353 RESID 10 (N): CA 52.520 52.520 52.736 -0.216 RESID 10 (N): CB 39.990 39.990 39.136 0.855 RESID 10 (N): H 8.171 8.171 8.334 -0.163 RESID 11 (A): N 128.949 128.949 128.610 0.339 RESID 11 (A): HA 4.236 4.236 3.822 0.414 RESID 11 (A): CA 55.476 55.476 53.656 1.820 RESID 11 (A): CB 19.440 19.440 18.858 0.583 RESID 11 (A): H 9.105 9.105 8.580 0.525 RESID 12 (E): N 117.291 117.291 118.826 -1.535 RESID 12 (E): HA 4.474 4.474 3.966 0.508 RESID 12 (E): CA 57.724 57.724 58.740 -1.016 RESID 12 (E): CB 31.477 31.477 29.741 1.736 RESID 12 (E): H 8.023 8.023 7.957 0.066 RESID 13 (K): N 116.096 116.096 116.330 -0.234 RESID 13 (K): HA 4.277 4.277 4.080 0.197 RESID 13 (K): CA 57.285 57.285 56.265 1.020 RESID 13 (K): CB 34.493 34.493 33.156 1.337 RESID 13 (K): H 7.437 7.437 8.080 -0.643 RESID 14 (G): N 107.751 107.751 106.541 1.210 RESID 14 (G): CA 47.239 47.239 44.594 2.645 RESID 14 (G): H 8.185 8.185 7.494 0.691 RESID 15 (Y): N 112.589 112.589 118.705 -6.116 RESID 15 (Y): HA 4.936 4.936 5.828 -0.892 RESID 15 (Y): CA 56.020 56.020 55.938 0.082 RESID 15 (Y): CB 43.074 43.074 42.040 1.034 RESID 15 (Y): H 6.666 6.666 7.619 -0.953 RESID 16 (G): N 105.623 105.623 105.890 -0.267 RESID 16 (G): CA 45.959 45.959 45.588 0.371 RESID 16 (G): H 8.022 8.022 8.925 -0.903 RESID 17 (F): N 115.128 115.128 117.666 -2.538 RESID 17 (F): HA 5.039 5.039 5.122 -0.083 RESID 17 (F): CA 57.509 57.509 56.630 0.879 RESID 17 (F): CB 46.284 46.284 43.044 3.240 RESID 17 (F): H 7.810 7.810 7.821 -0.011 RESID 18 (I): N 121.714 121.714 122.491 -0.777 RESID 18 (I): HA 4.134 4.134 4.049 0.085 RESID 18 (I): CA 60.454 60.454 60.349 0.105 RESID 18 (I): CB 42.821 42.821 39.451 3.370 RESID 18 (I): H 9.407 9.407 7.744 1.663 RESID 19 (Q): N 126.901 126.901 122.148 4.753 RESID 19 (Q): HA 4.155 4.155 4.680 -0.525 RESID 19 (Q): CA 60.293 60.293 53.385 6.909 RESID 19 (Q): CB 31.390 31.390 30.469 0.921 RESID 19 (Q): H 9.353 9.353 8.230 1.123 RESID 20 (Q): HA 4.717 4.717 4.683 0.034 RESID 21 (E): N 123.394 123.394 123.609 -0.215 RESID 21 (E): HA 4.629 4.629 4.305 0.324 RESID 21 (E): CA 57.470 57.470 58.241 -0.771 RESID 21 (E): CB 31.380 31.380 30.268 1.112 RESID 21 (E): H 9.202 9.202 9.026 0.176 RESID 22 (E): N 117.042 117.042 117.125 -0.083 RESID 22 (E): HA 4.544 4.544 4.456 0.088 RESID 22 (E): CA 54.711 54.711 56.250 -1.539 RESID 22 (E): H 7.989 7.989 8.326 -0.337 RESID 23 (G): N 107.576 107.576 109.341 -1.765 RESID 23 (G): CA 46.685 46.685 44.769 1.916 RESID 23 (G): H 7.672 7.672 7.667 0.005 RESID 24 (P): HA 4.134 4.134 4.551 -0.417 RESID 24 (P): CA 57.854 57.854 62.618 -4.764 RESID 24 (P): CB 34.042 34.042 33.243 0.799 RESID 25 (D): N 118.400 118.400 118.990 -0.590 RESID 25 (D): HA 4.796 4.796 4.365 0.431 RESID 25 (D): CA 56.353 56.353 55.801 0.552 RESID 25 (D): CB 42.201 42.201 40.331 1.869 RESID 25 (D): H 7.974 7.974 8.621 -0.647 RESID 26 (V): N 121.011 121.011 120.010 1.001 RESID 26 (V): HA 4.302 4.302 4.227 0.075 RESID 26 (V): CA 61.853 61.853 60.730 1.123 RESID 26 (V): CB 35.914 35.914 35.742 0.172 RESID 26 (V): H 9.319 9.319 7.766 1.553 RESID 27 (F): N 130.309 130.309 127.406 2.903 RESID 27 (F): HA 3.416 3.416 3.992 -0.576 RESID 27 (F): CA 59.329 59.329 55.193 4.136 RESID 27 (F): CB 41.293 41.293 40.501 0.792 RESID 27 (F): H 8.575 8.575 8.251 0.324 RESID 28 (V): N 124.445 124.445 122.109 2.336 RESID 28 (V): HA 4.365 4.365 4.551 -0.186 RESID 28 (V): CA 58.593 58.593 59.871 -1.278 RESID 28 (V): CB 34.902 34.902 35.800 -0.898 RESID 28 (V): H 7.785 7.785 8.329 -0.544 RESID 29 (H): N 127.048 127.048 122.034 5.014 RESID 29 (H): HA 4.585 4.585 5.470 -0.885 RESID 29 (H): CA 56.491 56.491 53.459 3.032 RESID 29 (H): CB 34.931 34.931 33.061 1.870 RESID 29 (H): H 8.538 8.538 8.009 0.529 RESID 30 (F): N 123.381 123.381 120.900 2.481 RESID 30 (F): HA 3.919 3.919 4.794 -0.875 RESID 30 (F): CA 60.871 60.871 60.247 0.624 RESID 30 (F): CB 38.312 38.312 38.832 -0.520 RESID 30 (F): H 8.331 8.331 9.118 -0.787 RESID 31 (T): N 117.402 117.402 112.700 4.702 RESID 31 (T): HA 3.656 3.656 3.903 -0.247 RESID 31 (T): CA 60.891 60.891 60.801 0.090 RESID 31 (T): CB 63.467 63.467 67.490 -4.023 RESID 31 (T): H 7.606 7.606 7.961 -0.355 RESID 32 (A): N 124.423 124.423 122.373 2.050 RESID 32 (A): HA 4.391 4.391 4.570 -0.179 RESID 32 (A): CA 53.470 53.470 51.365 2.105 RESID 32 (A): CB 21.720 21.720 20.724 0.996 RESID 32 (A): H 8.045 8.045 7.839 0.206 RESID 33 (I): N 119.413 119.413 119.608 -0.195 RESID 33 (I): HA 3.882 3.882 4.002 -0.120 RESID 33 (I): CA 63.630 63.630 61.964 1.666 RESID 33 (I): CB 38.791 38.791 38.337 0.454 RESID 33 (I): H 7.471 7.471 7.313 0.158 RESID 34 (E): N 127.220 127.220 128.010 -0.790 RESID 34 (E): HA 4.306 4.306 4.552 -0.246 RESID 34 (E): CA 56.291 56.291 55.333 0.958 RESID 34 (E): CB 29.910 29.910 29.414 0.496 RESID 34 (E): H 8.973 8.973 8.379 0.594 RESID 35 (A): N 119.122 119.122 124.641 -5.519 RESID 35 (A): HA 4.622 4.622 4.571 0.051 RESID 35 (A): CA 54.150 54.150 51.144 3.006 RESID 35 (A): CB 19.827 19.827 20.974 -1.147 RESID 35 (A): H 7.557 7.557 7.786 -0.229 RESID 36 (D): N 121.814 121.814 121.896 -0.082 RESID 36 (D): HA 4.575 4.575 4.752 -0.177 RESID 36 (D): CA 55.982 55.982 54.040 1.942 RESID 36 (D): CB 41.691 41.691 40.096 1.595 RESID 36 (D): H 8.582 8.582 8.663 -0.081 RESID 37 (G): N 109.101 109.101 109.936 -0.835 RESID 37 (G): CA 46.108 46.108 44.702 1.406 RESID 37 (G): H 8.297 8.297 7.635 0.662 RESID 38 (F): N 121.524 121.524 124.766 -3.242 RESID 38 (F): HA 4.050 4.050 4.534 -0.484 RESID 38 (F): CA 59.050 59.050 57.694 1.356 RESID 38 (F): CB 39.273 39.273 39.199 0.074 RESID 38 (F): H 7.972 7.972 8.339 -0.367 RESID 40 (T): HA 3.776 3.776 4.006 -0.230 RESID 40 (T): CA 57.432 57.432 60.730 -3.298 RESID 40 (T): CB 64.914 64.914 70.238 -5.324 RESID 40 (T): H 7.370 7.370 7.823 -0.453 RESID 41 (L): N 119.141 119.141 120.189 -1.048 RESID 41 (L): HA 4.433 4.433 4.535 -0.102 RESID 41 (L): CA 53.621 53.621 53.246 0.375 RESID 41 (L): CB 46.674 46.674 43.576 3.098 RESID 41 (L): H 5.887 5.887 7.317 -1.430 RESID 42 (N): N 119.111 119.111 118.266 0.845 RESID 42 (N): HA 4.948 4.948 4.930 0.018 RESID 42 (N): CA 53.539 53.539 52.161 1.378 RESID 42 (N): CB 43.818 43.818 40.596 3.222 RESID 42 (N): H 8.211 8.211 8.335 -0.124 RESID 43 (E): N 121.200 121.200 124.756 -3.556 RESID 43 (E): HA 3.559 3.559 3.950 -0.391 RESID 43 (E): CA 59.148 59.148 58.265 0.883 RESID 43 (E): CB 30.122 30.122 29.584 0.538 RESID 43 (E): H 8.662 8.662 9.042 -0.380 RESID 44 (G): N 114.013 114.013 114.990 -0.977 RESID 44 (G): CA 46.041 46.041 44.872 1.169 RESID 44 (G): H 9.091 9.091 8.566 0.525 RESID 45 (E): N 121.040 121.040 121.197 -0.157 RESID 45 (E): HA 4.172 4.172 4.708 -0.536 RESID 45 (E): CA 57.353 57.353 54.146 3.207 RESID 45 (E): CB 31.022 31.022 32.137 -1.115 RESID 45 (E): H 7.760 7.760 7.946 -0.186 RESID 46 (H): N 126.336 126.336 120.173 6.163 RESID 46 (H): HA 5.013 5.013 4.934 0.079 RESID 46 (H): CA 57.532 57.532 55.798 1.734 RESID 46 (H): CB 33.691 33.691 30.537 3.154 RESID 46 (H): H 8.785 8.785 8.101 0.684 RESID 47 (V): N 115.822 115.822 115.596 0.226 RESID 47 (V): HA 5.355 5.355 4.850 0.505 RESID 47 (V): CA 59.702 59.702 59.910 -0.208 RESID 47 (V): CB 37.630 37.630 34.998 2.632 RESID 47 (V): H 8.605 8.605 8.910 -0.305 RESID 48 (E): N 114.820 114.820 125.276 -10.456 RESID 48 (E): HA 4.641 4.641 4.894 -0.253 RESID 48 (E): CA 56.694 56.694 54.693 2.001 RESID 48 (E): CB 26.902 26.902 31.849 -4.947 RESID 48 (E): H 9.124 9.124 8.354 0.770 RESID 49 (F): N 117.334 117.334 123.146 -5.812 RESID 49 (F): HA 5.227 5.227 5.524 -0.297 RESID 49 (F): CA 57.340 57.340 54.553 2.787 RESID 49 (F): CB 41.130 41.130 42.403 -1.272 RESID 49 (F): H 8.663 8.663 8.606 0.057 RESID 50 (E): N 110.733 110.733 122.596 -11.863 RESID 50 (E): HA 5.062 5.062 4.688 0.374 RESID 50 (E): CA 60.980 60.980 54.620 6.361 RESID 50 (E): CB 31.200 31.200 31.498 -0.298 RESID 50 (E): H 8.979 8.979 8.485 0.494 RESID 51 (V): N 121.323 121.323 121.769 -0.446 RESID 51 (V): HA 4.698 4.698 4.649 0.049 RESID 51 (V): CA 62.093 62.093 61.753 0.340 RESID 51 (V): CB 39.642 39.642 31.497 8.145 RESID 51 (V): H 8.694 8.694 8.299 0.395 RESID 52 (E): N 127.810 127.810 129.331 -1.521 RESID 52 (E): HA 4.678 4.678 4.917 -0.239 RESID 52 (E): CA 54.882 54.882 52.509 2.373 RESID 52 (E): CB 32.361 32.361 31.864 0.497 RESID 52 (E): H 9.189 9.189 8.268 0.921 RESID 54 (G): H 9.310 9.310 8.414 0.896 RESID 55 (R): N 118.520 118.520 119.645 -1.125 RESID 55 (R): HA 4.520 4.520 4.486 0.034 RESID 55 (R): CA 58.981 58.981 55.826 3.155 RESID 55 (R): CB 34.244 34.244 33.120 1.124 RESID 55 (R): H 8.772 8.772 8.063 0.709 RESID 56 (G): N 112.512 112.512 107.309 5.203 RESID 56 (G): CA 45.291 45.291 44.290 1.001 RESID 56 (G): H 7.742 7.742 7.681 0.062 RESID 57 (G): N 123.924 123.924 109.958 13.966 RESID 57 (G): CA 45.523 45.523 47.402 -1.879 RESID 57 (G): H 8.634 8.634 8.521 0.113 RESID 58 (K): N 115.021 115.021 118.500 -3.479 RESID 58 (K): HA 4.338 4.338 4.481 -0.143 RESID 58 (K): CA 56.073 56.073 56.578 -0.505 RESID 58 (K): CB 32.932 32.932 33.150 -0.218 RESID 58 (K): H 8.417 8.417 8.104 0.313 RESID 59 (G): N 108.720 108.720 106.734 1.986 RESID 59 (G): CA 45.092 45.092 45.010 0.082 RESID 59 (G): H 7.423 7.423 7.662 -0.239 RESID 60 (P): HA 4.871 4.871 4.880 -0.009 RESID 60 (P): CA 63.188 63.188 62.655 0.533 RESID 60 (P): CB 32.890 32.890 31.316 1.574 RESID 61 (Q): N 125.701 125.701 125.246 0.455 RESID 61 (Q): HA 5.180 5.180 5.065 0.115 RESID 61 (Q): CA 51.872 51.872 53.301 -1.429 RESID 61 (Q): CB 23.253 23.253 32.700 -9.447 RESID 61 (Q): H 8.794 8.794 8.103 0.691 RESID 62 (A): N 122.421 122.421 126.502 -4.081 RESID 62 (A): HA 5.049 5.049 4.393 0.656 RESID 62 (A): CA 51.941 51.941 51.834 0.107 RESID 62 (A): CB 20.920 20.920 17.177 3.743 RESID 62 (A): H 8.898 8.898 8.693 0.205 RESID 63 (K): N 109.000 109.000 119.416 -10.416 RESID 63 (K): HA 4.612 4.612 3.897 0.715 RESID 63 (K): CA 54.221 54.221 58.550 -4.329 RESID 63 (K): H 9.279 9.279 8.033 1.246 RESID 64 (K): N 116.512 116.512 118.306 -1.794 RESID 64 (K): HA 4.129 4.129 4.469 -0.340 RESID 64 (K): CA 55.271 55.271 55.120 0.151 RESID 64 (K): CB 38.800 38.800 33.857 4.943 RESID 64 (K): H 9.248 9.248 7.386 1.862 RESID 65 (V): N 118.120 118.120 125.459 -7.339 RESID 65 (V): HA 4.648 4.648 5.206 -0.558 RESID 65 (V): CA 64.231 64.231 60.083 4.148 RESID 65 (V): CB 32.272 32.272 34.952 -2.680 RESID 65 (V): H 8.162 8.162 8.160 0.002 RESID 66 (R): N 120.932 120.932 124.574 -3.642 RESID 66 (R): HA 4.763 4.763 4.794 -0.031 RESID 66 (R): CA 60.393 60.393 54.215 6.178 RESID 66 (R): CB 32.512 32.512 34.838 -2.326 RESID 66 (R): H 9.023 9.023 9.022 0.001 RESID 67 (R): N 119.710 119.710 123.177 -3.467 RESID 67 (R): HA 4.627 4.627 4.245 0.382 RESID 67 (R): CA 60.391 60.391 57.029 3.361 RESID 67 (R): CB 34.533 34.533 30.685 3.848 RESID 67 (R): H 8.798 8.798 8.653 0.145 N HA C CA CB H RESID 3 (K): -11.709 0.730 ----- 5.780 -3.744 -0.425 RESID 4 (G): -1.184 ----- ----- 1.475 ----- 0.125 RESID 5 (T): 4.876 0.153 ----- -1.058 3.055 0.103 RESID 6 (V): 2.194 -0.454 ----- 4.473 -1.214 0.411 RESID 7 (K): -25.045 -0.327 ----- 2.099 0.012 0.913 RESID 8 (W): -5.703 -0.179 ----- 0.362 1.800 -0.007 RESID 9 (F): -5.174 -0.652 ----- 3.552 1.899 0.734 RESID 10 (N): 1.428 0.353 ----- -0.216 0.855 -0.163 RESID 11 (A): 0.339 0.414 ----- 1.820 0.583 0.525 RESID 12 (E): -1.535 0.508 ----- -1.016 1.736 0.066 RESID 13 (K): -0.234 0.197 ----- 1.020 1.337 -0.643 RESID 14 (G): 1.210 ----- ----- 2.645 ----- 0.691 RESID 15 (Y): -6.116 -0.892 ----- 0.082 1.034 -0.953 RESID 16 (G): -0.267 ----- ----- 0.371 ----- -0.903 RESID 17 (F): -2.538 -0.083 ----- 0.879 3.240 -0.011 RESID 18 (I): -0.777 0.085 ----- 0.105 3.370 1.663 RESID 19 (Q): 4.753 -0.525 ----- 6.909 0.921 1.123 RESID 20 (Q): ----- 0.034 ----- ----- ----- ----- RESID 21 (E): -0.215 0.324 ----- -0.771 1.112 0.176 RESID 22 (E): -0.083 0.088 ----- -1.539 ----- -0.337 RESID 23 (G): -1.765 ----- ----- 1.916 ----- 0.005 RESID 24 (P): ----- -0.417 ----- -4.764 0.799 ----- RESID 25 (D): -0.590 0.431 ----- 0.552 1.869 -0.647 RESID 26 (V): 1.001 0.075 ----- 1.123 0.172 1.553 RESID 27 (F): 2.903 -0.576 ----- 4.136 0.792 0.324 RESID 28 (V): 2.336 -0.186 ----- -1.278 -0.898 -0.544 RESID 29 (H): 5.014 -0.885 ----- 3.032 1.870 0.529 RESID 30 (F): 2.481 -0.875 ----- 0.624 -0.520 -0.787 RESID 31 (T): 4.702 -0.247 ----- 0.090 -4.023 -0.355 RESID 32 (A): 2.050 -0.179 ----- 2.105 0.996 0.206 RESID 33 (I): -0.195 -0.120 ----- 1.666 0.454 0.158 RESID 34 (E): -0.790 -0.246 ----- 0.958 0.496 0.594 RESID 35 (A): -5.519 0.051 ----- 3.006 -1.147 -0.229 RESID 36 (D): -0.082 -0.177 ----- 1.942 1.595 -0.081 RESID 37 (G): -0.835 ----- ----- 1.406 ----- 0.662 RESID 38 (F): -3.242 -0.484 ----- 1.356 0.074 -0.367 RESID 40 (T): ----- -0.230 ----- -3.298 -5.324 -0.453 RESID 41 (L): -1.048 -0.102 ----- 0.375 3.098 -1.430 RESID 42 (N): 0.845 0.018 ----- 1.378 3.222 -0.124 RESID 43 (E): -3.556 -0.391 ----- 0.883 0.538 -0.380 RESID 44 (G): -0.977 ----- ----- 1.169 ----- 0.525 RESID 45 (E): -0.157 -0.536 ----- 3.207 -1.115 -0.186 RESID 46 (H): 6.163 0.079 ----- 1.734 3.154 0.684 RESID 47 (V): 0.226 0.505 ----- -0.208 2.632 -0.305 RESID 48 (E): -10.456 -0.253 ----- 2.001 -4.947 0.770 RESID 49 (F): -5.812 -0.297 ----- 2.787 -1.272 0.057 RESID 50 (E): -11.863 0.374 ----- 6.361 -0.298 0.494 RESID 51 (V): -0.446 0.049 ----- 0.340 8.145 0.395 RESID 52 (E): -1.521 -0.239 ----- 2.373 0.497 0.921 RESID 54 (G): ----- ----- ----- ----- ----- 0.896 RESID 55 (R): -1.125 0.034 ----- 3.155 1.124 0.709 RESID 56 (G): 5.203 ----- ----- 1.001 ----- 0.062 RESID 57 (G): 13.966 ----- ----- -1.879 ----- 0.113 RESID 58 (K): -3.479 -0.143 ----- -0.505 -0.218 0.313 RESID 59 (G): 1.986 ----- ----- 0.082 ----- -0.239 RESID 60 (P): ----- -0.009 ----- 0.533 1.574 ----- RESID 61 (Q): 0.455 0.115 ----- -1.429 -9.447 0.691 RESID 62 (A): -4.081 0.656 ----- 0.107 3.743 0.205 RESID 63 (K): -10.416 0.715 ----- -4.329 ----- 1.246 RESID 64 (K): -1.794 -0.340 ----- 0.151 4.943 1.862 RESID 65 (V): -7.339 -0.558 ----- 4.148 -2.680 0.002 RESID 66 (R): -3.642 -0.031 ----- 6.178 -2.326 0.001 RESID 67 (R): -3.467 0.382 ----- 3.361 3.848 0.145 DATA CS_STAT_INFO N RMS: 5.580 ppm Count: 59 Average Difference: 1.328 +/- 5.466 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 74 Average Difference: 0.001 +/- 0.532 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.567 ppm Count: 62 Average Difference: -1.216 +/- 2.279 ppm DATA CS_STAT_INFO CB RMS: 2.844 ppm Count: 51 Average Difference: -0.519 +/- 2.824 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 61 Average Difference: -0.189 +/- 0.637 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.221 1.779 RESID 2 (K): HA 4.582 4.582 4.626 -0.044 RESID 2 (K): CA 54.395 54.395 53.838 0.557 RESID 2 (K): CB 34.710 34.710 36.673 -1.963 RESID 2 (K): H 8.628 8.628 8.444 0.184 RESID 3 (K): N 107.200 107.200 119.456 -12.256 RESID 3 (K): HA 5.443 5.443 4.705 0.738 RESID 3 (K): CA 60.714 60.714 54.951 5.763 RESID 3 (K): CB 32.400 32.400 35.624 -3.224 RESID 3 (K): H 7.657 7.657 8.217 -0.560 RESID 4 (G): N 108.916 108.916 109.998 -1.082 RESID 4 (G): CA 47.085 47.085 45.711 1.374 RESID 4 (G): H 8.951 8.951 8.737 0.214 RESID 5 (T): N 119.459 119.459 114.227 5.232 RESID 5 (T): HA 5.063 5.063 4.918 0.145 RESID 5 (T): CA 59.310 59.310 61.066 -1.756 RESID 5 (T): CB 72.727 72.727 69.697 3.030 RESID 5 (T): H 8.199 8.199 8.097 0.102 RESID 6 (V): N 126.647 126.647 123.282 3.365 RESID 6 (V): HA 3.530 3.530 3.948 -0.418 RESID 6 (V): CA 65.690 65.690 61.294 4.396 RESID 6 (V): CB 32.288 32.288 33.630 -1.342 RESID 6 (V): H 8.818 8.818 8.409 0.409 RESID 7 (K): N 104.469 104.469 129.642 -25.173 RESID 7 (K): HA 4.151 4.151 4.459 -0.308 RESID 7 (K): CA 59.757 59.757 57.014 2.743 RESID 7 (K): CB 34.977 34.977 34.705 0.272 RESID 7 (K): H 9.139 9.139 8.143 0.996 RESID 8 (W): N 110.745 110.745 116.101 -5.356 RESID 8 (W): HA 4.580 4.580 4.734 -0.154 RESID 8 (W): CA 57.229 57.229 56.773 0.456 RESID 8 (W): CB 31.583 31.583 29.781 1.802 RESID 8 (W): H 7.427 7.427 7.349 0.078 RESID 9 (F): N 120.922 120.922 125.743 -4.821 RESID 9 (F): HA 4.149 4.149 4.820 -0.671 RESID 9 (F): CA 60.381 60.381 57.002 3.379 RESID 9 (F): CB 42.933 42.933 41.059 1.874 RESID 9 (F): H 9.247 9.247 8.484 0.763 RESID 10 (N): N 127.119 127.119 125.427 1.692 RESID 10 (N): HA 4.949 4.949 4.440 0.509 RESID 10 (N): CA 52.520 52.520 52.119 0.401 RESID 10 (N): CB 39.990 39.990 38.400 1.590 RESID 10 (N): H 8.171 8.171 7.875 0.296 RESID 11 (A): N 128.949 128.949 129.411 -0.462 RESID 11 (A): HA 4.236 4.236 4.005 0.231 RESID 11 (A): CA 55.476 55.476 53.363 2.113 RESID 11 (A): CB 19.440 19.440 18.910 0.530 RESID 11 (A): H 9.105 9.105 8.551 0.554 RESID 12 (E): N 117.291 117.291 118.266 -0.975 RESID 12 (E): HA 4.474 4.474 4.001 0.473 RESID 12 (E): CA 57.724 57.724 58.378 -0.654 RESID 12 (E): CB 31.477 31.477 29.703 1.774 RESID 12 (E): H 8.023 8.023 8.096 -0.073 RESID 13 (K): N 116.096 116.096 116.732 -0.636 RESID 13 (K): HA 4.277 4.277 4.257 0.020 RESID 13 (K): CA 57.285 57.285 56.267 1.018 RESID 13 (K): CB 34.493 34.493 33.662 0.831 RESID 13 (K): H 7.437 7.437 7.745 -0.308 RESID 14 (G): N 107.751 107.751 107.919 -0.168 RESID 14 (G): CA 47.239 47.239 44.656 2.583 RESID 14 (G): H 8.185 8.185 7.666 0.519 RESID 15 (Y): N 112.589 112.589 116.586 -3.997 RESID 15 (Y): HA 4.936 4.936 5.577 -0.641 RESID 15 (Y): CA 56.020 56.020 55.059 0.961 RESID 15 (Y): CB 43.074 43.074 40.751 2.323 RESID 15 (Y): H 6.666 6.666 7.622 -0.956 RESID 16 (G): N 105.623 105.623 105.742 -0.119 RESID 16 (G): CA 45.959 45.959 45.349 0.610 RESID 16 (G): H 8.022 8.022 8.310 -0.288 RESID 17 (F): N 115.128 115.128 117.165 -2.037 RESID 17 (F): HA 5.039 5.039 5.059 -0.020 RESID 17 (F): CA 57.509 57.509 56.617 0.892 RESID 17 (F): CB 46.284 46.284 42.788 3.496 RESID 17 (F): H 7.810 7.810 7.884 -0.074 RESID 18 (I): N 121.714 121.714 122.436 -0.722 RESID 18 (I): HA 4.134 4.134 4.009 0.125 RESID 18 (I): CA 60.454 60.454 60.743 -0.289 RESID 18 (I): CB 42.821 42.821 39.086 3.735 RESID 18 (I): H 9.407 9.407 8.079 1.327 RESID 19 (Q): N 126.901 126.901 122.305 4.596 RESID 19 (Q): HA 4.155 4.155 4.767 -0.612 RESID 19 (Q): CA 60.293 60.293 53.411 6.882 RESID 19 (Q): CB 31.390 31.390 30.542 0.848 RESID 19 (Q): H 9.353 9.353 8.430 0.923 RESID 20 (Q): HA 4.717 4.717 4.531 0.186 RESID 21 (E): N 123.394 123.394 118.705 4.689 RESID 21 (E): HA 4.629 4.629 4.089 0.540 RESID 21 (E): CA 57.470 57.470 58.687 -1.217 RESID 21 (E): CB 31.380 31.380 29.640 1.740 RESID 21 (E): H 9.202 9.202 8.821 0.381 RESID 22 (E): N 117.042 117.042 116.995 0.047 RESID 22 (E): HA 4.544 4.544 4.413 0.131 RESID 22 (E): CA 54.711 54.711 56.080 -1.369 RESID 22 (E): H 7.989 7.989 8.116 -0.127 RESID 23 (G): N 107.576 107.576 111.341 -3.765 RESID 23 (G): CA 46.685 46.685 45.034 1.651 RESID 23 (G): H 7.672 7.672 8.063 -0.391 RESID 24 (P): HA 4.134 4.134 4.458 -0.324 RESID 24 (P): CA 57.854 57.854 63.941 -6.087 RESID 24 (P): CB 34.042 34.042 32.738 1.304 RESID 25 (D): N 118.400 118.400 116.573 1.827 RESID 25 (D): HA 4.796 4.796 4.713 0.083 RESID 25 (D): CA 56.353 56.353 53.888 2.465 RESID 25 (D): CB 42.201 42.201 40.560 1.641 RESID 25 (D): H 7.974 7.974 8.159 -0.185 RESID 26 (V): N 121.011 121.011 121.172 -0.161 RESID 26 (V): HA 4.302 4.302 4.661 -0.359 RESID 26 (V): CA 61.853 61.853 60.270 1.583 RESID 26 (V): CB 35.914 35.914 35.109 0.805 RESID 26 (V): H 9.319 9.319 8.216 1.103 RESID 27 (F): N 130.309 130.309 128.166 2.143 RESID 27 (F): HA 3.416 3.416 4.274 -0.858 RESID 27 (F): CA 59.329 59.329 55.956 3.373 RESID 27 (F): CB 41.293 41.293 40.662 0.631 RESID 27 (F): H 8.575 8.575 8.285 0.290 RESID 28 (V): N 124.445 124.445 122.092 2.353 RESID 28 (V): HA 4.365 4.365 4.545 -0.180 RESID 28 (V): CA 58.593 58.593 59.638 -1.045 RESID 28 (V): CB 34.902 34.902 35.421 -0.519 RESID 28 (V): H 7.785 7.785 7.897 -0.112 RESID 29 (H): N 127.048 127.048 122.349 4.699 RESID 29 (H): HA 4.585 4.585 5.082 -0.497 RESID 29 (H): CA 56.491 56.491 53.549 2.942 RESID 29 (H): CB 34.931 34.931 33.893 1.038 RESID 29 (H): H 8.538 8.538 8.247 0.291 RESID 30 (F): N 123.381 123.381 120.696 2.685 RESID 30 (F): HA 3.919 3.919 4.768 -0.849 RESID 30 (F): CA 60.871 60.871 59.776 1.095 RESID 30 (F): CB 38.312 38.312 39.023 -0.711 RESID 30 (F): H 8.331 8.331 8.882 -0.551 RESID 31 (T): N 117.402 117.402 113.562 3.840 RESID 31 (T): HA 3.656 3.656 3.980 -0.324 RESID 31 (T): CA 60.891 60.891 61.135 -0.244 RESID 31 (T): CB 63.467 63.467 67.147 -3.679 RESID 31 (T): H 7.606 7.606 7.648 -0.042 RESID 32 (A): N 124.423 124.423 122.290 2.133 RESID 32 (A): HA 4.391 4.391 4.558 -0.167 RESID 32 (A): CA 53.470 53.470 51.405 2.065 RESID 32 (A): CB 21.720 21.720 20.980 0.740 RESID 32 (A): H 8.045 8.045 7.961 0.084 RESID 33 (I): N 119.413 119.413 119.979 -0.566 RESID 33 (I): HA 3.882 3.882 4.057 -0.175 RESID 33 (I): CA 63.630 63.630 61.904 1.726 RESID 33 (I): CB 38.791 38.791 38.640 0.151 RESID 33 (I): H 7.471 7.471 7.313 0.158 RESID 34 (E): N 127.220 127.220 127.555 -0.335 RESID 34 (E): HA 4.306 4.306 4.597 -0.291 RESID 34 (E): CA 56.291 56.291 55.230 1.061 RESID 34 (E): CB 29.910 29.910 29.561 0.349 RESID 34 (E): H 8.973 8.973 8.261 0.712 RESID 35 (A): N 119.122 119.122 124.052 -4.930 RESID 35 (A): HA 4.622 4.622 4.520 0.102 RESID 35 (A): CA 54.150 54.150 50.985 3.165 RESID 35 (A): CB 19.827 19.827 21.062 -1.235 RESID 35 (A): H 7.557 7.557 7.821 -0.264 RESID 36 (D): N 121.814 121.814 120.524 1.290 RESID 36 (D): HA 4.575 4.575 4.650 -0.075 RESID 36 (D): CA 55.982 55.982 53.512 2.470 RESID 36 (D): CB 41.691 41.691 39.650 2.041 RESID 36 (D): H 8.582 8.582 8.612 -0.030 RESID 37 (G): N 109.101 109.101 111.123 -2.022 RESID 37 (G): CA 46.108 46.108 44.532 1.577 RESID 37 (G): H 8.297 8.297 7.679 0.618 RESID 38 (F): N 121.524 121.524 124.484 -2.960 RESID 38 (F): HA 4.050 4.050 4.471 -0.421 RESID 38 (F): CA 59.050 59.050 57.705 1.345 RESID 38 (F): CB 39.273 39.273 38.975 0.298 RESID 38 (F): H 7.972 7.972 8.238 -0.266 RESID 40 (T): HA 3.776 3.776 3.938 -0.162 RESID 40 (T): CA 57.432 57.432 60.094 -2.662 RESID 40 (T): CB 64.914 64.914 71.452 -6.538 RESID 40 (T): H 7.370 7.370 7.917 -0.547 RESID 41 (L): N 119.141 119.141 118.502 0.639 RESID 41 (L): HA 4.433 4.433 4.443 -0.010 RESID 41 (L): CA 53.621 53.621 53.240 0.381 RESID 41 (L): CB 46.674 46.674 43.431 3.243 RESID 41 (L): H 5.887 5.887 7.120 -1.233 RESID 42 (N): N 119.111 119.111 118.736 0.375 RESID 42 (N): HA 4.948 4.948 4.887 0.061 RESID 42 (N): CA 53.539 53.539 52.359 1.180 RESID 42 (N): CB 43.818 43.818 41.214 2.604 RESID 42 (N): H 8.211 8.211 8.368 -0.157 RESID 43 (E): N 121.200 121.200 124.902 -3.702 RESID 43 (E): HA 3.559 3.559 3.929 -0.370 RESID 43 (E): CA 59.148 59.148 58.216 0.932 RESID 43 (E): CB 30.122 30.122 29.521 0.601 RESID 43 (E): H 8.662 8.662 9.009 -0.347 RESID 44 (G): N 114.013 114.013 114.959 -0.946 RESID 44 (G): CA 46.041 46.041 44.826 1.215 RESID 44 (G): H 9.091 9.091 8.471 0.620 RESID 45 (E): N 121.040 121.040 121.148 -0.108 RESID 45 (E): HA 4.172 4.172 4.755 -0.583 RESID 45 (E): CA 57.353 57.353 54.139 3.213 RESID 45 (E): CB 31.022 31.022 32.193 -1.171 RESID 45 (E): H 7.760 7.760 7.945 -0.185 RESID 46 (H): N 126.336 126.336 119.900 6.436 RESID 46 (H): HA 5.013 5.013 4.690 0.323 RESID 46 (H): CA 57.532 57.532 56.005 1.527 RESID 46 (H): CB 33.691 33.691 30.642 3.049 RESID 46 (H): H 8.785 8.785 8.144 0.641 RESID 47 (V): N 115.822 115.822 114.828 0.994 RESID 47 (V): HA 5.355 5.355 4.875 0.480 RESID 47 (V): CA 59.702 59.702 61.027 -1.325 RESID 47 (V): CB 37.630 37.630 35.813 1.817 RESID 47 (V): H 8.605 8.605 8.888 -0.283 RESID 48 (E): N 114.820 114.820 124.815 -9.995 RESID 48 (E): HA 4.641 4.641 4.989 -0.348 RESID 48 (E): CA 56.694 56.694 54.708 1.986 RESID 48 (E): CB 26.902 26.902 32.167 -5.265 RESID 48 (E): H 9.124 9.124 8.384 0.740 RESID 49 (F): N 117.334 117.334 123.184 -5.850 RESID 49 (F): HA 5.227 5.227 5.552 -0.325 RESID 49 (F): CA 57.340 57.340 54.559 2.781 RESID 49 (F): CB 41.130 41.130 42.379 -1.249 RESID 49 (F): H 8.663 8.663 8.704 -0.041 RESID 50 (E): N 110.733 110.733 122.938 -12.205 RESID 50 (E): HA 5.062 5.062 4.710 0.352 RESID 50 (E): CA 60.980 60.980 54.464 6.516 RESID 50 (E): CB 31.200 31.200 31.182 0.018 RESID 50 (E): H 8.979 8.979 8.479 0.500 RESID 51 (V): N 121.323 121.323 122.705 -1.382 RESID 51 (V): HA 4.698 4.698 4.483 0.215 RESID 51 (V): CA 62.093 62.093 62.858 -0.765 RESID 51 (V): CB 39.642 39.642 31.966 7.676 RESID 51 (V): H 8.694 8.694 8.264 0.430 RESID 52 (E): N 127.810 127.810 128.274 -0.464 RESID 52 (E): HA 4.678 4.678 4.737 -0.059 RESID 52 (E): CA 54.882 54.882 52.914 1.968 RESID 52 (E): CB 32.361 32.361 31.936 0.424 RESID 52 (E): H 9.189 9.189 8.259 0.930 RESID 54 (G): H 9.310 9.310 8.564 0.746 RESID 55 (R): N 118.520 118.520 119.948 -1.428 RESID 55 (R): HA 4.520 4.520 4.536 -0.016 RESID 55 (R): CA 58.981 58.981 56.017 2.965 RESID 55 (R): CB 34.244 34.244 32.810 1.434 RESID 55 (R): H 8.772 8.772 7.874 0.898 RESID 56 (G): N 112.512 112.512 107.822 4.690 RESID 56 (G): CA 45.291 45.291 44.903 0.388 RESID 56 (G): H 7.742 7.742 7.669 0.073 RESID 57 (G): N 123.924 123.924 109.312 14.612 RESID 57 (G): CA 45.523 45.523 46.842 -1.319 RESID 57 (G): H 8.634 8.634 8.418 0.216 RESID 58 (K): N 115.021 115.021 119.103 -4.082 RESID 58 (K): HA 4.338 4.338 4.386 -0.048 RESID 58 (K): CA 56.073 56.073 57.036 -0.963 RESID 58 (K): CB 32.932 32.932 34.768 -1.836 RESID 58 (K): H 8.417 8.417 8.145 0.272 RESID 59 (G): N 108.720 108.720 107.467 1.253 RESID 59 (G): CA 45.092 45.092 45.209 -0.117 RESID 59 (G): H 7.423 7.423 7.725 -0.302 RESID 60 (P): HA 4.871 4.871 4.971 -0.100 RESID 60 (P): CA 63.188 63.188 62.680 0.508 RESID 60 (P): CB 32.890 32.890 30.918 1.972 RESID 61 (Q): N 125.701 125.701 123.098 2.603 RESID 61 (Q): HA 5.180 5.180 5.150 0.030 RESID 61 (Q): CA 51.872 51.872 53.079 -1.207 RESID 61 (Q): CB 23.253 23.253 32.090 -8.837 RESID 61 (Q): H 8.794 8.794 8.109 0.685 RESID 62 (A): N 122.421 122.421 122.161 0.260 RESID 62 (A): HA 5.049 5.049 4.519 0.530 RESID 62 (A): CA 51.941 51.941 51.618 0.323 RESID 62 (A): CB 20.920 20.920 17.525 3.395 RESID 62 (A): H 8.898 8.898 8.534 0.364 RESID 63 (K): N 109.000 109.000 120.412 -11.412 RESID 63 (K): HA 4.612 4.612 4.022 0.590 RESID 63 (K): CA 54.221 54.221 59.035 -4.814 RESID 63 (K): H 9.279 9.279 8.128 1.151 RESID 64 (K): N 116.512 116.512 119.169 -2.657 RESID 64 (K): HA 4.129 4.129 4.437 -0.308 RESID 64 (K): CA 55.271 55.271 55.275 -0.004 RESID 64 (K): CB 38.800 38.800 34.112 4.688 RESID 64 (K): H 9.248 9.248 7.538 1.710 RESID 65 (V): N 118.120 118.120 125.670 -7.550 RESID 65 (V): HA 4.648 4.648 5.202 -0.554 RESID 65 (V): CA 64.231 64.231 60.065 4.166 RESID 65 (V): CB 32.272 32.272 34.811 -2.539 RESID 65 (V): H 8.162 8.162 8.220 -0.058 RESID 66 (R): N 120.932 120.932 124.808 -3.876 RESID 66 (R): HA 4.763 4.763 4.817 -0.054 RESID 66 (R): CA 60.393 60.393 53.456 6.937 RESID 66 (R): CB 32.512 32.512 34.860 -2.348 RESID 66 (R): H 9.023 9.023 9.015 0.008 RESID 67 (R): N 119.710 119.710 124.713 -5.003 RESID 67 (R): HA 4.627 4.627 4.208 0.419 RESID 67 (R): CA 60.391 60.391 56.986 3.405 RESID 67 (R): CB 34.533 34.533 30.694 3.839 RESID 67 (R): H 8.798 8.798 8.687 0.111 N HA C CA CB H RESID 3 (K): -12.256 0.738 ----- 5.763 -3.224 -0.560 RESID 4 (G): -1.082 ----- ----- 1.374 ----- 0.214 RESID 5 (T): 5.232 0.145 ----- -1.756 3.030 0.102 RESID 6 (V): 3.365 -0.418 ----- 4.396 -1.342 0.409 RESID 7 (K): -25.173 -0.308 ----- 2.743 0.272 0.996 RESID 8 (W): -5.356 -0.154 ----- 0.456 1.802 0.078 RESID 9 (F): -4.821 -0.671 ----- 3.379 1.874 0.763 RESID 10 (N): 1.692 0.509 ----- 0.401 1.590 0.296 RESID 11 (A): -0.462 0.231 ----- 2.113 0.530 0.554 RESID 12 (E): -0.975 0.473 ----- -0.654 1.774 -0.073 RESID 13 (K): -0.636 0.020 ----- 1.018 0.831 -0.308 RESID 14 (G): -0.168 ----- ----- 2.583 ----- 0.519 RESID 15 (Y): -3.997 -0.641 ----- 0.961 2.323 -0.956 RESID 16 (G): -0.119 ----- ----- 0.610 ----- -0.288 RESID 17 (F): -2.037 -0.020 ----- 0.892 3.496 -0.074 RESID 18 (I): -0.722 0.125 ----- -0.289 3.735 1.327 RESID 19 (Q): 4.596 -0.612 ----- 6.882 0.848 0.923 RESID 20 (Q): ----- 0.186 ----- ----- ----- ----- RESID 21 (E): 4.689 0.540 ----- -1.217 1.740 0.381 RESID 22 (E): 0.047 0.131 ----- -1.369 ----- -0.127 RESID 23 (G): -3.765 ----- ----- 1.651 ----- -0.391 RESID 24 (P): ----- -0.324 ----- -6.087 1.304 ----- RESID 25 (D): 1.827 0.083 ----- 2.465 1.641 -0.185 RESID 26 (V): -0.161 -0.359 ----- 1.583 0.805 1.103 RESID 27 (F): 2.143 -0.858 ----- 3.373 0.631 0.290 RESID 28 (V): 2.353 -0.180 ----- -1.045 -0.519 -0.112 RESID 29 (H): 4.699 -0.497 ----- 2.942 1.038 0.291 RESID 30 (F): 2.685 -0.849 ----- 1.095 -0.711 -0.551 RESID 31 (T): 3.840 -0.324 ----- -0.244 -3.679 -0.042 RESID 32 (A): 2.133 -0.167 ----- 2.065 0.740 0.084 RESID 33 (I): -0.566 -0.175 ----- 1.726 0.151 0.158 RESID 34 (E): -0.335 -0.291 ----- 1.061 0.349 0.712 RESID 35 (A): -4.930 0.102 ----- 3.165 -1.235 -0.264 RESID 36 (D): 1.290 -0.075 ----- 2.470 2.041 -0.030 RESID 37 (G): -2.022 ----- ----- 1.577 ----- 0.618 RESID 38 (F): -2.960 -0.421 ----- 1.345 0.298 -0.266 RESID 40 (T): ----- -0.162 ----- -2.662 -6.538 -0.547 RESID 41 (L): 0.639 -0.010 ----- 0.381 3.243 -1.233 RESID 42 (N): 0.375 0.061 ----- 1.180 2.604 -0.157 RESID 43 (E): -3.702 -0.370 ----- 0.932 0.601 -0.347 RESID 44 (G): -0.946 ----- ----- 1.215 ----- 0.620 RESID 45 (E): -0.108 -0.583 ----- 3.213 -1.171 -0.185 RESID 46 (H): 6.436 0.323 ----- 1.527 3.049 0.641 RESID 47 (V): 0.994 0.480 ----- -1.325 1.817 -0.283 RESID 48 (E): -9.995 -0.348 ----- 1.986 -5.265 0.740 RESID 49 (F): -5.850 -0.325 ----- 2.781 -1.249 -0.041 RESID 50 (E): -12.205 0.352 ----- 6.516 0.018 0.500 RESID 51 (V): -1.382 0.215 ----- -0.765 7.676 0.430 RESID 52 (E): -0.464 -0.059 ----- 1.968 0.424 0.930 RESID 54 (G): ----- ----- ----- ----- ----- 0.746 RESID 55 (R): -1.428 -0.016 ----- 2.965 1.434 0.898 RESID 56 (G): 4.690 ----- ----- 0.388 ----- 0.073 RESID 57 (G): 14.612 ----- ----- -1.319 ----- 0.216 RESID 58 (K): -4.082 -0.048 ----- -0.963 -1.836 0.272 RESID 59 (G): 1.253 ----- ----- -0.117 ----- -0.302 RESID 60 (P): ----- -0.100 ----- 0.508 1.972 ----- RESID 61 (Q): 2.603 0.030 ----- -1.207 -8.837 0.685 RESID 62 (A): 0.260 0.530 ----- 0.323 3.395 0.364 RESID 63 (K): -11.412 0.590 ----- -4.814 ----- 1.151 RESID 64 (K): -2.657 -0.308 ----- -0.004 4.688 1.710 RESID 65 (V): -7.550 -0.554 ----- 4.166 -2.539 -0.058 RESID 66 (R): -3.876 -0.054 ----- 6.937 -2.348 0.008 RESID 67 (R): -5.003 0.419 ----- 3.405 3.839 0.111 DATA CS_STAT_INFO N RMS: 5.678 ppm Count: 59 Average Difference: 1.169 +/- 5.604 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 74 Average Difference: -0.010 +/- 0.513 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.663 ppm Count: 62 Average Difference: -1.213 +/- 2.391 ppm DATA CS_STAT_INFO CB RMS: 2.841 ppm Count: 51 Average Difference: -0.493 +/- 2.826 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 61 Average Difference: -0.208 +/- 0.550 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 121.074 1.926 RESID 2 (K): HA 4.582 4.582 4.529 0.053 RESID 2 (K): CA 54.395 54.395 53.815 0.580 RESID 2 (K): CB 34.710 34.710 35.862 -1.152 RESID 2 (K): H 8.628 8.628 8.063 0.565 RESID 3 (K): N 107.200 107.200 119.697 -12.497 RESID 3 (K): HA 5.443 5.443 4.549 0.894 RESID 3 (K): CA 60.714 60.714 55.108 5.606 RESID 3 (K): CB 32.400 32.400 35.712 -3.312 RESID 3 (K): H 7.657 7.657 8.462 -0.805 RESID 4 (G): N 108.916 108.916 110.517 -1.601 RESID 4 (G): CA 47.085 47.085 45.698 1.387 RESID 4 (G): H 8.951 8.951 8.736 0.215 RESID 5 (T): N 119.459 119.459 114.392 5.067 RESID 5 (T): HA 5.063 5.063 4.901 0.162 RESID 5 (T): CA 59.310 59.310 60.651 -1.341 RESID 5 (T): CB 72.727 72.727 70.035 2.692 RESID 5 (T): H 8.199 8.199 8.131 0.068 RESID 6 (V): N 126.647 126.647 122.912 3.735 RESID 6 (V): HA 3.530 3.530 3.935 -0.405 RESID 6 (V): CA 65.690 65.690 61.728 3.962 RESID 6 (V): CB 32.288 32.288 33.250 -0.962 RESID 6 (V): H 8.818 8.818 8.367 0.451 RESID 7 (K): N 104.469 104.469 129.617 -25.148 RESID 7 (K): HA 4.151 4.151 4.472 -0.321 RESID 7 (K): CA 59.757 59.757 56.715 3.042 RESID 7 (K): CB 34.977 34.977 34.708 0.269 RESID 7 (K): H 9.139 9.139 8.143 0.996 RESID 8 (W): N 110.745 110.745 116.521 -5.776 RESID 8 (W): HA 4.580 4.580 4.790 -0.210 RESID 8 (W): CA 57.229 57.229 56.819 0.410 RESID 8 (W): CB 31.583 31.583 29.779 1.804 RESID 8 (W): H 7.427 7.427 7.263 0.164 RESID 9 (F): N 120.922 120.922 125.449 -4.527 RESID 9 (F): HA 4.149 4.149 4.886 -0.737 RESID 9 (F): CA 60.381 60.381 56.876 3.505 RESID 9 (F): CB 42.933 42.933 41.027 1.906 RESID 9 (F): H 9.247 9.247 8.776 0.471 RESID 10 (N): N 127.119 127.119 125.903 1.216 RESID 10 (N): HA 4.949 4.949 4.648 0.301 RESID 10 (N): CA 52.520 52.520 53.199 -0.679 RESID 10 (N): CB 39.990 39.990 39.697 0.293 RESID 10 (N): H 8.171 8.171 8.351 -0.180 RESID 11 (A): N 128.949 128.949 128.006 0.943 RESID 11 (A): HA 4.236 4.236 3.849 0.387 RESID 11 (A): CA 55.476 55.476 54.029 1.447 RESID 11 (A): CB 19.440 19.440 18.709 0.731 RESID 11 (A): H 9.105 9.105 8.478 0.627 RESID 12 (E): N 117.291 117.291 118.580 -1.289 RESID 12 (E): HA 4.474 4.474 3.952 0.522 RESID 12 (E): CA 57.724 57.724 58.448 -0.724 RESID 12 (E): CB 31.477 31.477 29.151 2.325 RESID 12 (E): H 8.023 8.023 8.188 -0.165 RESID 13 (K): N 116.096 116.096 115.893 0.203 RESID 13 (K): HA 4.277 4.277 4.041 0.236 RESID 13 (K): CA 57.285 57.285 56.189 1.096 RESID 13 (K): CB 34.493 34.493 33.206 1.287 RESID 13 (K): H 7.437 7.437 8.213 -0.776 RESID 14 (G): N 107.751 107.751 106.172 1.579 RESID 14 (G): CA 47.239 47.239 44.590 2.649 RESID 14 (G): H 8.185 8.185 7.328 0.857 RESID 15 (Y): N 112.589 112.589 118.789 -6.200 RESID 15 (Y): HA 4.936 4.936 5.465 -0.529 RESID 15 (Y): CA 56.020 56.020 55.065 0.955 RESID 15 (Y): CB 43.074 43.074 41.548 1.526 RESID 15 (Y): H 6.666 6.666 7.435 -0.769 RESID 16 (G): N 105.623 105.623 105.727 -0.104 RESID 16 (G): CA 45.959 45.959 45.435 0.524 RESID 16 (G): H 8.022 8.022 8.653 -0.631 RESID 17 (F): N 115.128 115.128 116.904 -1.776 RESID 17 (F): HA 5.039 5.039 4.995 0.044 RESID 17 (F): CA 57.509 57.509 56.481 1.028 RESID 17 (F): CB 46.284 46.284 42.768 3.516 RESID 17 (F): H 7.810 7.810 7.918 -0.108 RESID 18 (I): N 121.714 121.714 121.772 -0.058 RESID 18 (I): HA 4.134 4.134 4.033 0.101 RESID 18 (I): CA 60.454 60.454 60.812 -0.358 RESID 18 (I): CB 42.821 42.821 39.063 3.758 RESID 18 (I): H 9.407 9.407 7.997 1.410 RESID 19 (Q): N 126.901 126.901 124.168 2.733 RESID 19 (Q): HA 4.155 4.155 4.744 -0.589 RESID 19 (Q): CA 60.293 60.293 53.743 6.550 RESID 19 (Q): CB 31.390 31.390 30.301 1.089 RESID 19 (Q): H 9.353 9.353 8.246 1.107 RESID 20 (Q): HA 4.717 4.717 4.394 0.323 RESID 21 (E): N 123.394 123.394 118.836 4.558 RESID 21 (E): HA 4.629 4.629 4.121 0.508 RESID 21 (E): CA 57.470 57.470 58.959 -1.489 RESID 21 (E): CB 31.380 31.380 29.483 1.897 RESID 21 (E): H 9.202 9.202 8.784 0.418 RESID 22 (E): N 117.042 117.042 118.176 -1.134 RESID 22 (E): HA 4.544 4.544 4.388 0.156 RESID 22 (E): CA 54.711 54.711 55.857 -1.146 RESID 22 (E): H 7.989 7.989 8.236 -0.247 RESID 23 (G): N 107.576 107.576 111.277 -3.701 RESID 23 (G): CA 46.685 46.685 45.092 1.593 RESID 23 (G): H 7.672 7.672 8.055 -0.383 RESID 24 (P): HA 4.134 4.134 4.379 -0.245 RESID 24 (P): CA 57.854 57.854 63.733 -5.879 RESID 24 (P): CB 34.042 34.042 32.477 1.565 RESID 25 (D): N 118.400 118.400 116.211 2.189 RESID 25 (D): HA 4.796 4.796 4.622 0.174 RESID 25 (D): CA 56.353 56.353 53.886 2.467 RESID 25 (D): CB 42.201 42.201 40.728 1.473 RESID 25 (D): H 7.974 7.974 8.295 -0.321 RESID 26 (V): N 121.011 121.011 120.902 0.109 RESID 26 (V): HA 4.302 4.302 4.417 -0.115 RESID 26 (V): CA 61.853 61.853 60.435 1.418 RESID 26 (V): CB 35.914 35.914 34.526 1.388 RESID 26 (V): H 9.319 9.319 8.048 1.271 RESID 27 (F): N 130.309 130.309 128.009 2.300 RESID 27 (F): HA 3.416 3.416 4.213 -0.797 RESID 27 (F): CA 59.329 59.329 55.735 3.594 RESID 27 (F): CB 41.293 41.293 40.876 0.417 RESID 27 (F): H 8.575 8.575 8.410 0.165 RESID 28 (V): N 124.445 124.445 121.345 3.100 RESID 28 (V): HA 4.365 4.365 5.246 -0.881 RESID 28 (V): CA 58.593 58.593 58.878 -0.285 RESID 28 (V): CB 34.902 34.902 35.344 -0.442 RESID 28 (V): H 7.785 7.785 8.286 -0.501 RESID 29 (H): N 127.048 127.048 124.073 2.975 RESID 29 (H): HA 4.585 4.585 5.470 -0.885 RESID 29 (H): CA 56.491 56.491 54.137 2.354 RESID 29 (H): CB 34.931 34.931 33.869 1.062 RESID 29 (H): H 8.538 8.538 8.281 0.257 RESID 30 (F): N 123.381 123.381 121.187 2.194 RESID 30 (F): HA 3.919 3.919 4.737 -0.818 RESID 30 (F): CA 60.871 60.871 60.368 0.503 RESID 30 (F): CB 38.312 38.312 38.994 -0.682 RESID 30 (F): H 8.331 8.331 9.542 -1.211 RESID 31 (T): N 117.402 117.402 112.219 5.183 RESID 31 (T): HA 3.656 3.656 3.838 -0.182 RESID 31 (T): CA 60.891 60.891 60.777 0.114 RESID 31 (T): CB 63.467 63.467 67.476 -4.009 RESID 31 (T): H 7.606 7.606 8.161 -0.555 RESID 32 (A): N 124.423 124.423 122.273 2.150 RESID 32 (A): HA 4.391 4.391 4.653 -0.262 RESID 32 (A): CA 53.470 53.470 51.146 2.324 RESID 32 (A): CB 21.720 21.720 20.907 0.813 RESID 32 (A): H 8.045 8.045 7.850 0.195 RESID 33 (I): N 119.413 119.413 119.927 -0.514 RESID 33 (I): HA 3.882 3.882 4.079 -0.197 RESID 33 (I): CA 63.630 63.630 61.537 2.093 RESID 33 (I): CB 38.791 38.791 38.334 0.457 RESID 33 (I): H 7.471 7.471 7.304 0.167 RESID 34 (E): N 127.220 127.220 128.532 -1.312 RESID 34 (E): HA 4.306 4.306 4.539 -0.233 RESID 34 (E): CA 56.291 56.291 55.255 1.036 RESID 34 (E): CB 29.910 29.910 29.423 0.487 RESID 34 (E): H 8.973 8.973 8.311 0.662 RESID 35 (A): N 119.122 119.122 124.750 -5.628 RESID 35 (A): HA 4.622 4.622 4.524 0.098 RESID 35 (A): CA 54.150 54.150 50.815 3.335 RESID 35 (A): CB 19.827 19.827 20.615 -0.788 RESID 35 (A): H 7.557 7.557 7.739 -0.182 RESID 36 (D): N 121.814 121.814 121.667 0.147 RESID 36 (D): HA 4.575 4.575 4.685 -0.110 RESID 36 (D): CA 55.982 55.982 54.331 1.651 RESID 36 (D): CB 41.691 41.691 39.501 2.190 RESID 36 (D): H 8.582 8.582 8.643 -0.061 RESID 37 (G): N 109.101 109.101 110.286 -1.185 RESID 37 (G): CA 46.108 46.108 44.561 1.547 RESID 37 (G): H 8.297 8.297 7.745 0.552 RESID 38 (F): N 121.524 121.524 125.608 -4.084 RESID 38 (F): HA 4.050 4.050 4.497 -0.447 RESID 38 (F): CA 59.050 59.050 57.834 1.216 RESID 38 (F): CB 39.273 39.273 39.294 -0.021 RESID 38 (F): H 7.972 7.972 8.553 -0.581 RESID 40 (T): HA 3.776 3.776 4.253 -0.477 RESID 40 (T): CA 57.432 57.432 61.513 -4.081 RESID 40 (T): CB 64.914 64.914 69.850 -4.936 RESID 40 (T): H 7.370 7.370 8.173 -0.803 RESID 41 (L): N 119.141 119.141 125.667 -6.526 RESID 41 (L): HA 4.433 4.433 4.475 -0.042 RESID 41 (L): CA 53.621 53.621 53.310 0.311 RESID 41 (L): CB 46.674 46.674 44.169 2.505 RESID 41 (L): H 5.887 5.887 8.026 -2.139 RESID 42 (N): N 119.111 119.111 120.993 -1.882 RESID 42 (N): HA 4.948 4.948 4.982 -0.034 RESID 42 (N): CA 53.539 53.539 52.316 1.222 RESID 42 (N): CB 43.818 43.818 41.327 2.491 RESID 42 (N): H 8.211 8.211 8.485 -0.274 RESID 43 (E): N 121.200 121.200 125.249 -4.049 RESID 43 (E): HA 3.559 3.559 3.985 -0.426 RESID 43 (E): CA 59.148 59.148 58.103 1.045 RESID 43 (E): CB 30.122 30.122 29.558 0.564 RESID 43 (E): H 8.662 8.662 9.074 -0.412 RESID 44 (G): N 114.013 114.013 115.909 -1.896 RESID 44 (G): CA 46.041 46.041 44.705 1.336 RESID 44 (G): H 9.091 9.091 8.623 0.468 RESID 45 (E): N 121.040 121.040 120.774 0.266 RESID 45 (E): HA 4.172 4.172 4.576 -0.404 RESID 45 (E): CA 57.353 57.353 54.463 2.890 RESID 45 (E): CB 31.022 31.022 32.007 -0.985 RESID 45 (E): H 7.760 7.760 7.869 -0.109 RESID 46 (H): N 126.336 126.336 121.426 4.910 RESID 46 (H): HA 5.013 5.013 4.669 0.344 RESID 46 (H): CA 57.532 57.532 56.837 0.695 RESID 46 (H): CB 33.691 33.691 30.562 3.129 RESID 46 (H): H 8.785 8.785 8.115 0.670 RESID 47 (V): N 115.822 115.822 114.391 1.431 RESID 47 (V): HA 5.355 5.355 4.949 0.406 RESID 47 (V): CA 59.702 59.702 60.572 -0.870 RESID 47 (V): CB 37.630 37.630 35.572 2.058 RESID 47 (V): H 8.605 8.605 8.831 -0.226 RESID 48 (E): N 114.820 114.820 125.231 -10.411 RESID 48 (E): HA 4.641 4.641 4.909 -0.268 RESID 48 (E): CA 56.694 56.694 54.760 1.934 RESID 48 (E): CB 26.902 26.902 32.188 -5.286 RESID 48 (E): H 9.124 9.124 8.404 0.720 RESID 49 (F): N 117.334 117.334 123.174 -5.840 RESID 49 (F): HA 5.227 5.227 5.551 -0.324 RESID 49 (F): CA 57.340 57.340 54.626 2.714 RESID 49 (F): CB 41.130 41.130 42.523 -1.393 RESID 49 (F): H 8.663 8.663 8.713 -0.050 RESID 50 (E): N 110.733 110.733 122.858 -12.125 RESID 50 (E): HA 5.062 5.062 4.642 0.420 RESID 50 (E): CA 60.980 60.980 54.223 6.757 RESID 50 (E): CB 31.200 31.200 31.100 0.100 RESID 50 (E): H 8.979 8.979 8.540 0.439 RESID 51 (V): N 121.323 121.323 121.224 0.099 RESID 51 (V): HA 4.698 4.698 4.673 0.025 RESID 51 (V): CA 62.093 62.093 61.948 0.145 RESID 51 (V): CB 39.642 39.642 31.852 7.790 RESID 51 (V): H 8.694 8.694 8.408 0.286 RESID 52 (E): N 127.810 127.810 128.222 -0.412 RESID 52 (E): HA 4.678 4.678 4.826 -0.148 RESID 52 (E): CA 54.882 54.882 52.935 1.947 RESID 52 (E): CB 32.361 32.361 32.046 0.315 RESID 52 (E): H 9.189 9.189 8.225 0.964 RESID 54 (G): H 9.310 9.310 8.760 0.550 RESID 55 (R): N 118.520 118.520 120.815 -2.295 RESID 55 (R): HA 4.520 4.520 4.465 0.055 RESID 55 (R): CA 58.981 58.981 55.603 3.378 RESID 55 (R): CB 34.244 34.244 32.730 1.514 RESID 55 (R): H 8.772 8.772 8.149 0.623 RESID 56 (G): N 112.512 112.512 107.169 5.343 RESID 56 (G): CA 45.291 45.291 44.175 1.115 RESID 56 (G): H 7.742 7.742 7.629 0.113 RESID 57 (G): N 123.924 123.924 109.507 14.417 RESID 57 (G): CA 45.523 45.523 47.113 -1.590 RESID 57 (G): H 8.634 8.634 8.344 0.290 RESID 58 (K): N 115.021 115.021 119.617 -4.596 RESID 58 (K): HA 4.338 4.338 4.576 -0.238 RESID 58 (K): CA 56.073 56.073 56.288 -0.215 RESID 58 (K): CB 32.932 32.932 33.667 -0.735 RESID 58 (K): H 8.417 8.417 8.097 0.320 RESID 59 (G): N 108.720 108.720 106.979 1.741 RESID 59 (G): CA 45.092 45.092 45.350 -0.258 RESID 59 (G): H 7.423 7.423 7.835 -0.412 RESID 60 (P): HA 4.871 4.871 4.976 -0.105 RESID 60 (P): CA 63.188 63.188 62.473 0.715 RESID 60 (P): CB 32.890 32.890 31.383 1.507 RESID 61 (Q): N 125.701 125.701 125.737 -0.036 RESID 61 (Q): HA 5.180 5.180 5.178 0.002 RESID 61 (Q): CA 51.872 51.872 53.333 -1.461 RESID 61 (Q): CB 23.253 23.253 32.395 -9.142 RESID 61 (Q): H 8.794 8.794 8.061 0.733 RESID 62 (A): N 122.421 122.421 127.670 -5.249 RESID 62 (A): HA 5.049 5.049 4.450 0.599 RESID 62 (A): CA 51.941 51.941 51.909 0.032 RESID 62 (A): CB 20.920 20.920 17.274 3.646 RESID 62 (A): H 8.898 8.898 8.727 0.171 RESID 63 (K): N 109.000 109.000 119.259 -10.259 RESID 63 (K): HA 4.612 4.612 3.943 0.669 RESID 63 (K): CA 54.221 54.221 58.586 -4.365 RESID 63 (K): H 9.279 9.279 8.127 1.152 RESID 64 (K): N 116.512 116.512 119.080 -2.568 RESID 64 (K): HA 4.129 4.129 4.443 -0.314 RESID 64 (K): CA 55.271 55.271 55.369 -0.098 RESID 64 (K): CB 38.800 38.800 33.780 5.020 RESID 64 (K): H 9.248 9.248 7.454 1.794 RESID 65 (V): N 118.120 118.120 126.017 -7.897 RESID 65 (V): HA 4.648 4.648 5.156 -0.508 RESID 65 (V): CA 64.231 64.231 60.003 4.228 RESID 65 (V): CB 32.272 32.272 35.318 -3.046 RESID 65 (V): H 8.162 8.162 8.054 0.108 RESID 66 (R): N 120.932 120.932 124.347 -3.415 RESID 66 (R): HA 4.763 4.763 4.863 -0.100 RESID 66 (R): CA 60.393 60.393 53.642 6.751 RESID 66 (R): CB 32.512 32.512 34.748 -2.236 RESID 66 (R): H 9.023 9.023 9.052 -0.029 RESID 67 (R): N 119.710 119.710 123.525 -3.815 RESID 67 (R): HA 4.627 4.627 4.271 0.356 RESID 67 (R): CA 60.391 60.391 56.532 3.859 RESID 67 (R): CB 34.533 34.533 30.494 4.039 RESID 67 (R): H 8.798 8.798 8.712 0.086 N HA C CA CB H RESID 3 (K): -12.497 0.894 ----- 5.606 -3.312 -0.805 RESID 4 (G): -1.601 ----- ----- 1.387 ----- 0.215 RESID 5 (T): 5.067 0.162 ----- -1.341 2.692 0.068 RESID 6 (V): 3.735 -0.405 ----- 3.962 -0.962 0.451 RESID 7 (K): -25.148 -0.321 ----- 3.042 0.269 0.996 RESID 8 (W): -5.776 -0.210 ----- 0.410 1.804 0.164 RESID 9 (F): -4.527 -0.737 ----- 3.505 1.906 0.471 RESID 10 (N): 1.216 0.301 ----- -0.679 0.293 -0.180 RESID 11 (A): 0.943 0.387 ----- 1.447 0.731 0.627 RESID 12 (E): -1.289 0.522 ----- -0.724 2.325 -0.165 RESID 13 (K): 0.203 0.236 ----- 1.096 1.287 -0.776 RESID 14 (G): 1.579 ----- ----- 2.649 ----- 0.857 RESID 15 (Y): -6.200 -0.529 ----- 0.955 1.526 -0.769 RESID 16 (G): -0.104 ----- ----- 0.524 ----- -0.631 RESID 17 (F): -1.776 0.044 ----- 1.028 3.516 -0.108 RESID 18 (I): -0.058 0.101 ----- -0.358 3.758 1.410 RESID 19 (Q): 2.733 -0.589 ----- 6.550 1.089 1.107 RESID 20 (Q): ----- 0.323 ----- ----- ----- ----- RESID 21 (E): 4.558 0.508 ----- -1.489 1.897 0.418 RESID 22 (E): -1.134 0.156 ----- -1.146 ----- -0.247 RESID 23 (G): -3.701 ----- ----- 1.593 ----- -0.383 RESID 24 (P): ----- -0.245 ----- -5.879 1.565 ----- RESID 25 (D): 2.189 0.174 ----- 2.467 1.473 -0.321 RESID 26 (V): 0.109 -0.115 ----- 1.418 1.388 1.271 RESID 27 (F): 2.300 -0.797 ----- 3.594 0.417 0.165 RESID 28 (V): 3.100 -0.881 ----- -0.285 -0.442 -0.501 RESID 29 (H): 2.975 -0.885 ----- 2.354 1.062 0.257 RESID 30 (F): 2.194 -0.818 ----- 0.503 -0.682 -1.211 RESID 31 (T): 5.183 -0.182 ----- 0.114 -4.009 -0.555 RESID 32 (A): 2.150 -0.262 ----- 2.324 0.813 0.195 RESID 33 (I): -0.514 -0.197 ----- 2.093 0.457 0.167 RESID 34 (E): -1.312 -0.233 ----- 1.036 0.487 0.662 RESID 35 (A): -5.628 0.098 ----- 3.335 -0.788 -0.182 RESID 36 (D): 0.147 -0.110 ----- 1.651 2.190 -0.061 RESID 37 (G): -1.185 ----- ----- 1.547 ----- 0.552 RESID 38 (F): -4.084 -0.447 ----- 1.216 -0.021 -0.581 RESID 40 (T): ----- -0.477 ----- -4.081 -4.936 -0.803 RESID 41 (L): -6.526 -0.042 ----- 0.311 2.505 -2.139 RESID 42 (N): -1.882 -0.034 ----- 1.222 2.491 -0.274 RESID 43 (E): -4.049 -0.426 ----- 1.045 0.564 -0.412 RESID 44 (G): -1.896 ----- ----- 1.336 ----- 0.468 RESID 45 (E): 0.266 -0.404 ----- 2.890 -0.985 -0.109 RESID 46 (H): 4.910 0.344 ----- 0.695 3.129 0.670 RESID 47 (V): 1.431 0.406 ----- -0.870 2.058 -0.226 RESID 48 (E): -10.411 -0.268 ----- 1.934 -5.286 0.720 RESID 49 (F): -5.840 -0.324 ----- 2.714 -1.393 -0.050 RESID 50 (E): -12.125 0.420 ----- 6.757 0.100 0.439 RESID 51 (V): 0.099 0.025 ----- 0.145 7.790 0.286 RESID 52 (E): -0.412 -0.148 ----- 1.947 0.315 0.964 RESID 54 (G): ----- ----- ----- ----- ----- 0.550 RESID 55 (R): -2.295 0.055 ----- 3.378 1.514 0.623 RESID 56 (G): 5.343 ----- ----- 1.115 ----- 0.113 RESID 57 (G): 14.417 ----- ----- -1.590 ----- 0.290 RESID 58 (K): -4.596 -0.238 ----- -0.215 -0.735 0.320 RESID 59 (G): 1.741 ----- ----- -0.258 ----- -0.412 RESID 60 (P): ----- -0.105 ----- 0.715 1.507 ----- RESID 61 (Q): -0.036 0.002 ----- -1.461 -9.142 0.733 RESID 62 (A): -5.249 0.599 ----- 0.032 3.646 0.171 RESID 63 (K): -10.259 0.669 ----- -4.365 ----- 1.152 RESID 64 (K): -2.568 -0.314 ----- -0.098 5.020 1.794 RESID 65 (V): -7.897 -0.508 ----- 4.228 -3.046 0.108 RESID 66 (R): -3.415 -0.100 ----- 6.751 -2.236 -0.029 RESID 67 (R): -3.815 0.356 ----- 3.859 4.039 0.086 DATA CS_STAT_INFO N RMS: 5.782 ppm Count: 59 Average Difference: 1.513 +/- 5.628 ppm DATA CS_STAT_INFO HA RMS: 0.549 ppm Count: 74 Average Difference: -0.008 +/- 0.552 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.640 ppm Count: 62 Average Difference: -1.197 +/- 2.373 ppm DATA CS_STAT_INFO CB RMS: 2.802 ppm Count: 51 Average Difference: -0.559 +/- 2.773 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 61 Average Difference: -0.134 +/- 0.669 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 122.955 0.045 RESID 2 (K): HA 4.582 4.582 4.523 0.059 RESID 2 (K): CA 54.395 54.395 53.448 0.947 RESID 2 (K): CB 34.710 34.710 35.705 -0.995 RESID 2 (K): H 8.628 8.628 8.531 0.097 RESID 3 (K): N 107.200 107.200 119.626 -12.426 RESID 3 (K): HA 5.443 5.443 4.493 0.950 RESID 3 (K): CA 60.714 60.714 55.077 5.637 RESID 3 (K): CB 32.400 32.400 35.922 -3.522 RESID 3 (K): H 7.657 7.657 8.372 -0.715 RESID 4 (G): N 108.916 108.916 110.144 -1.228 RESID 4 (G): CA 47.085 47.085 45.688 1.397 RESID 4 (G): H 8.951 8.951 8.707 0.244 RESID 5 (T): N 119.459 119.459 113.975 5.484 RESID 5 (T): HA 5.063 5.063 4.938 0.125 RESID 5 (T): CA 59.310 59.310 60.785 -1.475 RESID 5 (T): CB 72.727 72.727 69.991 2.736 RESID 5 (T): H 8.199 8.199 8.138 0.061 RESID 6 (V): N 126.647 126.647 123.037 3.610 RESID 6 (V): HA 3.530 3.530 3.889 -0.358 RESID 6 (V): CA 65.690 65.690 61.871 3.819 RESID 6 (V): CB 32.288 32.288 33.103 -0.815 RESID 6 (V): H 8.818 8.818 8.483 0.335 RESID 7 (K): N 104.469 104.469 129.497 -25.028 RESID 7 (K): HA 4.151 4.151 4.382 -0.231 RESID 7 (K): CA 59.757 59.757 56.801 2.956 RESID 7 (K): CB 34.977 34.977 34.307 0.670 RESID 7 (K): H 9.139 9.139 8.037 1.102 RESID 8 (W): N 110.745 110.745 115.606 -4.861 RESID 8 (W): HA 4.580 4.580 4.772 -0.192 RESID 8 (W): CA 57.229 57.229 56.645 0.584 RESID 8 (W): CB 31.583 31.583 29.612 1.971 RESID 8 (W): H 7.427 7.427 7.315 0.112 RESID 9 (F): N 120.922 120.922 124.374 -3.452 RESID 9 (F): HA 4.149 4.149 4.886 -0.737 RESID 9 (F): CA 60.381 60.381 57.184 3.197 RESID 9 (F): CB 42.933 42.933 41.436 1.497 RESID 9 (F): H 9.247 9.247 8.530 0.717 RESID 10 (N): N 127.119 127.119 126.252 0.867 RESID 10 (N): HA 4.949 4.949 4.692 0.257 RESID 10 (N): CA 52.520 52.520 52.828 -0.308 RESID 10 (N): CB 39.990 39.990 38.921 1.069 RESID 10 (N): H 8.171 8.171 8.296 -0.125 RESID 11 (A): N 128.949 128.949 128.556 0.393 RESID 11 (A): HA 4.236 4.236 4.177 0.059 RESID 11 (A): CA 55.476 55.476 54.146 1.330 RESID 11 (A): CB 19.440 19.440 18.971 0.469 RESID 11 (A): H 9.105 9.105 8.591 0.514 RESID 12 (E): N 117.291 117.291 118.441 -1.150 RESID 12 (E): HA 4.474 4.474 4.019 0.455 RESID 12 (E): CA 57.724 57.724 58.498 -0.774 RESID 12 (E): CB 31.477 31.477 29.472 2.005 RESID 12 (E): H 8.023 8.023 8.220 -0.197 RESID 13 (K): N 116.096 116.096 116.008 0.088 RESID 13 (K): HA 4.277 4.277 4.054 0.223 RESID 13 (K): CA 57.285 57.285 56.300 0.985 RESID 13 (K): CB 34.493 34.493 33.367 1.126 RESID 13 (K): H 7.437 7.437 8.340 -0.903 RESID 14 (G): N 107.751 107.751 106.212 1.539 RESID 14 (G): CA 47.239 47.239 44.665 2.574 RESID 14 (G): H 8.185 8.185 7.607 0.578 RESID 15 (Y): N 112.589 112.589 119.028 -6.439 RESID 15 (Y): HA 4.936 4.936 5.448 -0.512 RESID 15 (Y): CA 56.020 56.020 54.684 1.336 RESID 15 (Y): CB 43.074 43.074 41.375 1.699 RESID 15 (Y): H 6.666 6.666 7.411 -0.745 RESID 16 (G): N 105.623 105.623 105.561 0.062 RESID 16 (G): CA 45.959 45.959 45.485 0.474 RESID 16 (G): H 8.022 8.022 8.649 -0.627 RESID 17 (F): N 115.128 115.128 117.544 -2.416 RESID 17 (F): HA 5.039 5.039 5.162 -0.123 RESID 17 (F): CA 57.509 57.509 56.694 0.815 RESID 17 (F): CB 46.284 46.284 42.998 3.286 RESID 17 (F): H 7.810 7.810 8.351 -0.541 RESID 18 (I): N 121.714 121.714 122.054 -0.340 RESID 18 (I): HA 4.134 4.134 4.012 0.122 RESID 18 (I): CA 60.454 60.454 60.707 -0.253 RESID 18 (I): CB 42.821 42.821 39.046 3.775 RESID 18 (I): H 9.407 9.407 8.036 1.371 RESID 19 (Q): N 126.901 126.901 123.564 3.337 RESID 19 (Q): HA 4.155 4.155 4.685 -0.530 RESID 19 (Q): CA 60.293 60.293 53.730 6.563 RESID 19 (Q): CB 31.390 31.390 30.463 0.927 RESID 19 (Q): H 9.353 9.353 8.104 1.249 RESID 20 (Q): HA 4.717 4.717 4.422 0.295 RESID 21 (E): N 123.394 123.394 118.869 4.525 RESID 21 (E): HA 4.629 4.629 4.111 0.518 RESID 21 (E): CA 57.470 57.470 58.969 -1.499 RESID 21 (E): CB 31.380 31.380 29.467 1.913 RESID 21 (E): H 9.202 9.202 8.778 0.424 RESID 22 (E): N 117.042 117.042 118.109 -1.067 RESID 22 (E): HA 4.544 4.544 4.384 0.160 RESID 22 (E): CA 54.711 54.711 55.818 -1.107 RESID 22 (E): H 7.989 7.989 8.237 -0.248 RESID 23 (G): N 107.576 107.576 111.306 -3.730 RESID 23 (G): CA 46.685 46.685 45.109 1.576 RESID 23 (G): H 7.672 7.672 8.054 -0.382 RESID 24 (P): HA 4.134 4.134 4.356 -0.222 RESID 24 (P): CA 57.854 57.854 63.602 -5.748 RESID 24 (P): CB 34.042 34.042 32.813 1.228 RESID 25 (D): N 118.400 118.400 118.643 -0.243 RESID 25 (D): HA 4.796 4.796 4.631 0.165 RESID 25 (D): CA 56.353 56.353 54.503 1.850 RESID 25 (D): CB 42.201 42.201 41.441 0.760 RESID 25 (D): H 7.974 7.974 8.311 -0.337 RESID 26 (V): N 121.011 121.011 123.456 -2.445 RESID 26 (V): HA 4.302 4.302 4.518 -0.216 RESID 26 (V): CA 61.853 61.853 60.530 1.323 RESID 26 (V): CB 35.914 35.914 34.456 1.458 RESID 26 (V): H 9.319 9.319 8.078 1.241 RESID 27 (F): N 130.309 130.309 127.723 2.586 RESID 27 (F): HA 3.416 3.416 4.192 -0.776 RESID 27 (F): CA 59.329 59.329 55.611 3.718 RESID 27 (F): CB 41.293 41.293 40.507 0.786 RESID 27 (F): H 8.575 8.575 8.369 0.206 RESID 28 (V): N 124.445 124.445 123.984 0.461 RESID 28 (V): HA 4.365 4.365 4.772 -0.407 RESID 28 (V): CA 58.593 58.593 59.265 -0.672 RESID 28 (V): CB 34.902 34.902 35.769 -0.867 RESID 28 (V): H 7.785 7.785 8.447 -0.662 RESID 29 (H): N 127.048 127.048 123.393 3.655 RESID 29 (H): HA 4.585 4.585 5.414 -0.829 RESID 29 (H): CA 56.491 56.491 54.176 2.315 RESID 29 (H): CB 34.931 34.931 33.689 1.242 RESID 29 (H): H 8.538 8.538 8.300 0.238 RESID 30 (F): N 123.381 123.381 121.143 2.238 RESID 30 (F): HA 3.919 3.919 4.706 -0.787 RESID 30 (F): CA 60.871 60.871 60.586 0.285 RESID 30 (F): CB 38.312 38.312 39.052 -0.740 RESID 30 (F): H 8.331 8.331 9.650 -1.319 RESID 31 (T): N 117.402 117.402 112.433 4.969 RESID 31 (T): HA 3.656 3.656 3.953 -0.297 RESID 31 (T): CA 60.891 60.891 61.344 -0.453 RESID 31 (T): CB 63.467 63.467 67.234 -3.767 RESID 31 (T): H 7.606 7.606 7.872 -0.266 RESID 32 (A): N 124.423 124.423 122.406 2.017 RESID 32 (A): HA 4.391 4.391 4.596 -0.205 RESID 32 (A): CA 53.470 53.470 51.268 2.202 RESID 32 (A): CB 21.720 21.720 21.239 0.481 RESID 32 (A): H 8.045 8.045 8.036 0.009 RESID 33 (I): N 119.413 119.413 120.220 -0.807 RESID 33 (I): HA 3.882 3.882 4.117 -0.235 RESID 33 (I): CA 63.630 63.630 61.741 1.889 RESID 33 (I): CB 38.791 38.791 38.216 0.575 RESID 33 (I): H 7.471 7.471 7.367 0.104 RESID 34 (E): N 127.220 127.220 128.467 -1.247 RESID 34 (E): HA 4.306 4.306 4.656 -0.350 RESID 34 (E): CA 56.291 56.291 55.214 1.077 RESID 34 (E): CB 29.910 29.910 29.298 0.612 RESID 34 (E): H 8.973 8.973 8.422 0.551 RESID 35 (A): N 119.122 119.122 125.803 -6.681 RESID 35 (A): HA 4.622 4.622 4.620 0.002 RESID 35 (A): CA 54.150 54.150 51.298 2.852 RESID 35 (A): CB 19.827 19.827 21.344 -1.517 RESID 35 (A): H 7.557 7.557 8.214 -0.657 RESID 36 (D): N 121.814 121.814 121.413 0.401 RESID 36 (D): HA 4.575 4.575 4.522 0.053 RESID 36 (D): CA 55.982 55.982 53.871 2.111 RESID 36 (D): CB 41.691 41.691 39.506 2.185 RESID 36 (D): H 8.582 8.582 8.461 0.121 RESID 37 (G): N 109.101 109.101 111.633 -2.532 RESID 37 (G): CA 46.108 46.108 44.426 1.682 RESID 37 (G): H 8.297 8.297 7.910 0.387 RESID 38 (F): N 121.524 121.524 119.058 2.466 RESID 38 (F): HA 4.050 4.050 4.723 -0.673 RESID 38 (F): CA 59.050 59.050 57.538 1.512 RESID 38 (F): CB 39.273 39.273 38.919 0.354 RESID 38 (F): H 7.972 7.972 8.174 -0.202 RESID 40 (T): HA 3.776 3.776 4.209 -0.433 RESID 40 (T): CA 57.432 57.432 61.609 -4.177 RESID 40 (T): CB 64.914 64.914 70.630 -5.716 RESID 40 (T): H 7.370 7.370 8.067 -0.697 RESID 41 (L): N 119.141 119.141 119.453 -0.312 RESID 41 (L): HA 4.433 4.433 4.451 -0.018 RESID 41 (L): CA 53.621 53.621 52.975 0.645 RESID 41 (L): CB 46.674 46.674 44.187 2.487 RESID 41 (L): H 5.887 5.887 7.655 -1.768 RESID 42 (N): N 119.111 119.111 119.177 -0.066 RESID 42 (N): HA 4.948 4.948 4.921 0.027 RESID 42 (N): CA 53.539 53.539 52.318 1.221 RESID 42 (N): CB 43.818 43.818 40.611 3.207 RESID 42 (N): H 8.211 8.211 8.534 -0.323 RESID 43 (E): N 121.200 121.200 125.612 -4.412 RESID 43 (E): HA 3.559 3.559 4.049 -0.490 RESID 43 (E): CA 59.148 59.148 58.248 0.900 RESID 43 (E): CB 30.122 30.122 29.503 0.619 RESID 43 (E): H 8.662 8.662 9.047 -0.385 RESID 44 (G): N 114.013 114.013 115.819 -1.806 RESID 44 (G): CA 46.041 46.041 44.702 1.339 RESID 44 (G): H 9.091 9.091 8.618 0.473 RESID 45 (E): N 121.040 121.040 120.869 0.171 RESID 45 (E): HA 4.172 4.172 4.557 -0.385 RESID 45 (E): CA 57.353 57.353 54.694 2.659 RESID 45 (E): CB 31.022 31.022 31.866 -0.844 RESID 45 (E): H 7.760 7.760 7.823 -0.063 RESID 46 (H): N 126.336 126.336 121.256 5.080 RESID 46 (H): HA 5.013 5.013 4.650 0.363 RESID 46 (H): CA 57.532 57.532 56.865 0.666 RESID 46 (H): CB 33.691 33.691 30.429 3.262 RESID 46 (H): H 8.785 8.785 8.163 0.622 RESID 47 (V): N 115.822 115.822 114.594 1.228 RESID 47 (V): HA 5.355 5.355 4.983 0.372 RESID 47 (V): CA 59.702 59.702 60.510 -0.808 RESID 47 (V): CB 37.630 37.630 35.612 2.018 RESID 47 (V): H 8.605 8.605 8.874 -0.269 RESID 48 (E): N 114.820 114.820 125.255 -10.435 RESID 48 (E): HA 4.641 4.641 4.844 -0.203 RESID 48 (E): CA 56.694 56.694 54.925 1.769 RESID 48 (E): CB 26.902 26.902 31.961 -5.059 RESID 48 (E): H 9.124 9.124 8.391 0.733 RESID 49 (F): N 117.334 117.334 123.497 -6.163 RESID 49 (F): HA 5.227 5.227 5.692 -0.465 RESID 49 (F): CA 57.340 57.340 54.541 2.799 RESID 49 (F): CB 41.130 41.130 42.305 -1.175 RESID 49 (F): H 8.663 8.663 8.633 0.030 RESID 50 (E): N 110.733 110.733 122.594 -11.861 RESID 50 (E): HA 5.062 5.062 4.629 0.433 RESID 50 (E): CA 60.980 60.980 54.510 6.470 RESID 50 (E): CB 31.200 31.200 30.354 0.846 RESID 50 (E): H 8.979 8.979 8.601 0.378 RESID 51 (V): N 121.323 121.323 120.405 0.918 RESID 51 (V): HA 4.698 4.698 4.700 -0.002 RESID 51 (V): CA 62.093 62.093 62.642 -0.549 RESID 51 (V): CB 39.642 39.642 32.113 7.529 RESID 51 (V): H 8.694 8.694 8.399 0.295 RESID 52 (E): N 127.810 127.810 128.933 -1.123 RESID 52 (E): HA 4.678 4.678 4.954 -0.276 RESID 52 (E): CA 54.882 54.882 52.786 2.096 RESID 52 (E): CB 32.361 32.361 32.222 0.139 RESID 52 (E): H 9.189 9.189 8.316 0.873 RESID 54 (G): H 9.310 9.310 8.649 0.661 RESID 55 (R): N 118.520 118.520 120.598 -2.078 RESID 55 (R): HA 4.520 4.520 4.362 0.158 RESID 55 (R): CA 58.981 58.981 55.991 2.990 RESID 55 (R): CB 34.244 34.244 33.570 0.674 RESID 55 (R): H 8.772 8.772 7.871 0.901 RESID 56 (G): N 112.512 112.512 106.953 5.559 RESID 56 (G): CA 45.291 45.291 44.215 1.076 RESID 56 (G): H 7.742 7.742 7.626 0.116 RESID 57 (G): N 123.924 123.924 109.138 14.786 RESID 57 (G): CA 45.523 45.523 47.143 -1.620 RESID 57 (G): H 8.634 8.634 8.215 0.419 RESID 58 (K): N 115.021 115.021 119.379 -4.358 RESID 58 (K): HA 4.338 4.338 4.568 -0.230 RESID 58 (K): CA 56.073 56.073 56.346 -0.273 RESID 58 (K): CB 32.932 32.932 33.776 -0.844 RESID 58 (K): H 8.417 8.417 8.169 0.248 RESID 59 (G): N 108.720 108.720 106.985 1.735 RESID 59 (G): CA 45.092 45.092 45.343 -0.251 RESID 59 (G): H 7.423 7.423 7.811 -0.388 RESID 60 (P): HA 4.871 4.871 4.927 -0.056 RESID 60 (P): CA 63.188 63.188 62.616 0.572 RESID 60 (P): CB 32.890 32.890 31.210 1.680 RESID 61 (Q): N 125.701 125.701 125.354 0.347 RESID 61 (Q): HA 5.180 5.180 5.035 0.145 RESID 61 (Q): CA 51.872 51.872 53.385 -1.513 RESID 61 (Q): CB 23.253 23.253 32.624 -9.371 RESID 61 (Q): H 8.794 8.794 8.101 0.693 RESID 62 (A): N 122.421 122.421 127.132 -4.711 RESID 62 (A): HA 5.049 5.049 4.537 0.512 RESID 62 (A): CA 51.941 51.941 51.887 0.054 RESID 62 (A): CB 20.920 20.920 17.325 3.595 RESID 62 (A): H 8.898 8.898 8.651 0.247 RESID 63 (K): N 109.000 109.000 120.229 -11.229 RESID 63 (K): HA 4.612 4.612 3.986 0.626 RESID 63 (K): CA 54.221 54.221 58.455 -4.234 RESID 63 (K): H 9.279 9.279 8.075 1.204 RESID 64 (K): N 116.512 116.512 117.817 -1.305 RESID 64 (K): HA 4.129 4.129 4.565 -0.436 RESID 64 (K): CA 55.271 55.271 54.261 1.010 RESID 64 (K): CB 38.800 38.800 33.063 5.737 RESID 64 (K): H 9.248 9.248 7.378 1.870 RESID 65 (V): N 118.120 118.120 124.997 -6.877 RESID 65 (V): HA 4.648 4.648 5.264 -0.616 RESID 65 (V): CA 64.231 64.231 60.189 4.042 RESID 65 (V): CB 32.272 32.272 35.549 -3.277 RESID 65 (V): H 8.162 8.162 8.118 0.044 RESID 66 (R): N 120.932 120.932 124.647 -3.715 RESID 66 (R): HA 4.763 4.763 5.078 -0.315 RESID 66 (R): CA 60.393 60.393 53.571 6.822 RESID 66 (R): CB 32.512 32.512 34.498 -1.986 RESID 66 (R): H 9.023 9.023 9.027 -0.003 RESID 67 (R): N 119.710 119.710 123.622 -3.912 RESID 67 (R): HA 4.627 4.627 4.253 0.374 RESID 67 (R): CA 60.391 60.391 57.143 3.248 RESID 67 (R): CB 34.533 34.533 30.811 3.722 RESID 67 (R): H 8.798 8.798 8.619 0.179 N HA C CA CB H RESID 3 (K): -12.426 0.950 ----- 5.637 -3.522 -0.715 RESID 4 (G): -1.228 ----- ----- 1.397 ----- 0.244 RESID 5 (T): 5.484 0.125 ----- -1.475 2.736 0.061 RESID 6 (V): 3.610 -0.358 ----- 3.819 -0.815 0.335 RESID 7 (K): -25.028 -0.231 ----- 2.956 0.670 1.102 RESID 8 (W): -4.861 -0.192 ----- 0.584 1.971 0.112 RESID 9 (F): -3.452 -0.737 ----- 3.197 1.497 0.717 RESID 10 (N): 0.867 0.257 ----- -0.308 1.069 -0.125 RESID 11 (A): 0.393 0.059 ----- 1.330 0.469 0.514 RESID 12 (E): -1.150 0.455 ----- -0.774 2.005 -0.197 RESID 13 (K): 0.088 0.223 ----- 0.985 1.126 -0.903 RESID 14 (G): 1.539 ----- ----- 2.574 ----- 0.578 RESID 15 (Y): -6.439 -0.512 ----- 1.336 1.699 -0.745 RESID 16 (G): 0.062 ----- ----- 0.474 ----- -0.627 RESID 17 (F): -2.416 -0.123 ----- 0.815 3.286 -0.541 RESID 18 (I): -0.340 0.122 ----- -0.253 3.775 1.371 RESID 19 (Q): 3.337 -0.530 ----- 6.563 0.927 1.249 RESID 20 (Q): ----- 0.295 ----- ----- ----- ----- RESID 21 (E): 4.525 0.518 ----- -1.499 1.913 0.424 RESID 22 (E): -1.067 0.160 ----- -1.107 ----- -0.248 RESID 23 (G): -3.730 ----- ----- 1.576 ----- -0.382 RESID 24 (P): ----- -0.222 ----- -5.748 1.228 ----- RESID 25 (D): -0.243 0.165 ----- 1.850 0.760 -0.337 RESID 26 (V): -2.445 -0.216 ----- 1.323 1.458 1.241 RESID 27 (F): 2.586 -0.776 ----- 3.718 0.786 0.206 RESID 28 (V): 0.461 -0.407 ----- -0.672 -0.867 -0.662 RESID 29 (H): 3.655 -0.829 ----- 2.315 1.242 0.238 RESID 30 (F): 2.238 -0.787 ----- 0.285 -0.740 -1.319 RESID 31 (T): 4.969 -0.297 ----- -0.453 -3.767 -0.266 RESID 32 (A): 2.017 -0.205 ----- 2.202 0.481 0.009 RESID 33 (I): -0.807 -0.235 ----- 1.889 0.575 0.104 RESID 34 (E): -1.247 -0.350 ----- 1.077 0.612 0.551 RESID 35 (A): -6.681 0.002 ----- 2.852 -1.517 -0.657 RESID 36 (D): 0.401 0.053 ----- 2.111 2.185 0.121 RESID 37 (G): -2.532 ----- ----- 1.682 ----- 0.387 RESID 38 (F): 2.466 -0.673 ----- 1.512 0.354 -0.202 RESID 40 (T): ----- -0.433 ----- -4.177 -5.716 -0.697 RESID 41 (L): -0.312 -0.018 ----- 0.645 2.487 -1.768 RESID 42 (N): -0.066 0.027 ----- 1.221 3.207 -0.323 RESID 43 (E): -4.412 -0.490 ----- 0.900 0.619 -0.385 RESID 44 (G): -1.806 ----- ----- 1.339 ----- 0.473 RESID 45 (E): 0.171 -0.385 ----- 2.659 -0.844 -0.063 RESID 46 (H): 5.080 0.363 ----- 0.666 3.262 0.622 RESID 47 (V): 1.228 0.372 ----- -0.808 2.018 -0.269 RESID 48 (E): -10.435 -0.203 ----- 1.769 -5.059 0.733 RESID 49 (F): -6.163 -0.465 ----- 2.799 -1.175 0.030 RESID 50 (E): -11.861 0.433 ----- 6.470 0.846 0.378 RESID 51 (V): 0.918 -0.002 ----- -0.549 7.529 0.295 RESID 52 (E): -1.123 -0.276 ----- 2.096 0.139 0.873 RESID 54 (G): ----- ----- ----- ----- ----- 0.661 RESID 55 (R): -2.078 0.158 ----- 2.990 0.674 0.901 RESID 56 (G): 5.559 ----- ----- 1.076 ----- 0.116 RESID 57 (G): 14.786 ----- ----- -1.620 ----- 0.419 RESID 58 (K): -4.358 -0.230 ----- -0.273 -0.844 0.248 RESID 59 (G): 1.735 ----- ----- -0.251 ----- -0.388 RESID 60 (P): ----- -0.056 ----- 0.572 1.680 ----- RESID 61 (Q): 0.347 0.145 ----- -1.513 -9.371 0.693 RESID 62 (A): -4.711 0.512 ----- 0.054 3.595 0.247 RESID 63 (K): -11.229 0.626 ----- -4.234 ----- 1.204 RESID 64 (K): -1.305 -0.436 ----- 1.010 5.737 1.870 RESID 65 (V): -6.877 -0.616 ----- 4.042 -3.277 0.044 RESID 66 (R): -3.715 -0.315 ----- 6.822 -1.986 -0.003 RESID 67 (R): -3.912 0.374 ----- 3.248 3.722 0.179 DATA CS_STAT_INFO N RMS: 5.707 ppm Count: 59 Average Difference: 1.388 +/- 5.583 ppm DATA CS_STAT_INFO HA RMS: 0.539 ppm Count: 74 Average Difference: 0.001 +/- 0.542 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.582 ppm Count: 62 Average Difference: -1.156 +/- 2.328 ppm DATA CS_STAT_INFO CB RMS: 2.845 ppm Count: 51 Average Difference: -0.546 +/- 2.820 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 61 Average Difference: -0.128 +/- 0.660 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.000 123.000 120.310 2.690 RESID 2 (K): HA 4.582 4.582 4.571 0.011 RESID 2 (K): CA 54.395 54.395 53.258 1.137 RESID 2 (K): CB 34.710 34.710 35.375 -0.665 RESID 2 (K): H 8.628 8.628 8.151 0.477 RESID 3 (K): N 107.200 107.200 120.247 -13.047 RESID 3 (K): HA 5.443 5.443 4.607 0.836 RESID 3 (K): CA 60.714 60.714 55.089 5.625 RESID 3 (K): CB 32.400 32.400 35.836 -3.436 RESID 3 (K): H 7.657 7.657 8.605 -0.948 RESID 4 (G): N 108.916 108.916 110.670 -1.754 RESID 4 (G): CA 47.085 47.085 45.566 1.519 RESID 4 (G): H 8.951 8.951 8.774 0.177 RESID 5 (T): N 119.459 119.459 114.061 5.398 RESID 5 (T): HA 5.063 5.063 4.945 0.118 RESID 5 (T): CA 59.310 59.310 60.892 -1.582 RESID 5 (T): CB 72.727 72.727 70.058 2.669 RESID 5 (T): H 8.199 8.199 8.123 0.076 RESID 6 (V): N 126.647 126.647 122.466 4.181 RESID 6 (V): HA 3.530 3.530 3.986 -0.456 RESID 6 (V): CA 65.690 65.690 61.286 4.404 RESID 6 (V): CB 32.288 32.288 33.485 -1.197 RESID 6 (V): H 8.818 8.818 8.393 0.425 RESID 7 (K): N 104.469 104.469 129.672 -25.203 RESID 7 (K): HA 4.151 4.151 4.465 -0.314 RESID 7 (K): CA 59.757 59.757 56.673 3.084 RESID 7 (K): CB 34.977 34.977 34.761 0.215 RESID 7 (K): H 9.139 9.139 8.143 0.996 RESID 8 (W): N 110.745 110.745 116.358 -5.613 RESID 8 (W): HA 4.580 4.580 4.705 -0.125 RESID 8 (W): CA 57.229 57.229 56.790 0.439 RESID 8 (W): CB 31.583 31.583 29.684 1.899 RESID 8 (W): H 7.427 7.427 7.333 0.094 RESID 9 (F): N 120.922 120.922 125.813 -4.891 RESID 9 (F): HA 4.149 4.149 4.655 -0.506 RESID 9 (F): CA 60.381 60.381 56.847 3.534 RESID 9 (F): CB 42.933 42.933 40.953 1.980 RESID 9 (F): H 9.247 9.247 8.422 0.825 RESID 10 (N): N 127.119 127.119 125.266 1.853 RESID 10 (N): HA 4.949 4.949 4.528 0.421 RESID 10 (N): CA 52.520 52.520 53.021 -0.501 RESID 10 (N): CB 39.990 39.990 39.163 0.827 RESID 10 (N): H 8.171 8.171 7.915 0.256 RESID 11 (A): N 128.949 128.949 128.613 0.336 RESID 11 (A): HA 4.236 4.236 4.109 0.127 RESID 11 (A): CA 55.476 55.476 53.483 1.993 RESID 11 (A): CB 19.440 19.440 18.978 0.462 RESID 11 (A): H 9.105 9.105 8.692 0.413 RESID 12 (E): N 117.291 117.291 118.251 -0.960 RESID 12 (E): HA 4.474 4.474 4.093 0.381 RESID 12 (E): CA 57.724 57.724 58.537 -0.813 RESID 12 (E): CB 31.477 31.477 29.881 1.596 RESID 12 (E): H 8.023 8.023 8.094 -0.071 RESID 13 (K): N 116.096 116.096 116.554 -0.458 RESID 13 (K): HA 4.277 4.277 4.257 0.020 RESID 13 (K): CA 57.285 57.285 56.496 0.789 RESID 13 (K): CB 34.493 34.493 33.816 0.677 RESID 13 (K): H 7.437 7.437 7.767 -0.330 RESID 14 (G): N 107.751 107.751 107.450 0.301 RESID 14 (G): CA 47.239 47.239 44.803 2.436 RESID 14 (G): H 8.185 8.185 7.818 0.367 RESID 15 (Y): N 112.589 112.589 117.176 -4.587 RESID 15 (Y): HA 4.936 4.936 6.007 -1.071 RESID 15 (Y): CA 56.020 56.020 54.980 1.040 RESID 15 (Y): CB 43.074 43.074 40.697 2.377 RESID 15 (Y): H 6.666 6.666 7.886 -1.220 RESID 16 (G): N 105.623 105.623 105.881 -0.258 RESID 16 (G): CA 45.959 45.959 45.394 0.565 RESID 16 (G): H 8.022 8.022 8.727 -0.705 RESID 17 (F): N 115.128 115.128 117.601 -2.473 RESID 17 (F): HA 5.039 5.039 5.094 -0.055 RESID 17 (F): CA 57.509 57.509 56.563 0.946 RESID 17 (F): CB 46.284 46.284 43.026 3.258 RESID 17 (F): H 7.810 7.810 7.745 0.065 RESID 18 (I): N 121.714 121.714 122.624 -0.910 RESID 18 (I): HA 4.134 4.134 3.971 0.163 RESID 18 (I): CA 60.454 60.454 60.479 -0.025 RESID 18 (I): CB 42.821 42.821 39.240 3.581 RESID 18 (I): H 9.407 9.407 7.713 1.694 RESID 19 (Q): N 126.901 126.901 122.264 4.637 RESID 19 (Q): HA 4.155 4.155 4.682 -0.527 RESID 19 (Q): CA 60.293 60.293 53.329 6.964 RESID 19 (Q): CB 31.390 31.390 30.211 1.179 RESID 19 (Q): H 9.353 9.353 8.217 1.136 RESID 20 (Q): HA 4.717 4.717 4.617 0.100 RESID 21 (E): N 123.394 123.394 121.138 2.256 RESID 21 (E): HA 4.629 4.629 4.328 0.301 RESID 21 (E): CA 57.470 57.470 57.734 -0.264 RESID 21 (E): CB 31.380 31.380 29.895 1.485 RESID 21 (E): H 9.202 9.202 9.031 0.171 RESID 22 (E): N 117.042 117.042 118.587 -1.545 RESID 22 (E): HA 4.544 4.544 4.510 0.034 RESID 22 (E): CA 54.711 54.711 55.962 -1.251 RESID 22 (E): H 7.989 7.989 8.472 -0.483 RESID 23 (G): N 107.576 107.576 108.108 -0.532 RESID 23 (G): CA 46.685 46.685 44.561 2.124 RESID 23 (G): H 7.672 7.672 7.328 0.344 RESID 24 (P): HA 4.134 4.134 4.475 -0.341 RESID 24 (P): CA 57.854 57.854 62.422 -4.568 RESID 24 (P): CB 34.042 34.042 32.984 1.058 RESID 25 (D): N 118.400 118.400 119.257 -0.857 RESID 25 (D): HA 4.796 4.796 4.448 0.348 RESID 25 (D): CA 56.353 56.353 55.711 0.642 RESID 25 (D): CB 42.201 42.201 40.508 1.693 RESID 25 (D): H 7.974 7.974 8.664 -0.690 RESID 26 (V): N 121.011 121.011 119.436 1.575 RESID 26 (V): HA 4.302 4.302 4.353 -0.051 RESID 26 (V): CA 61.853 61.853 59.570 2.283 RESID 26 (V): CB 35.914 35.914 35.219 0.695 RESID 26 (V): H 9.319 9.319 7.777 1.542 RESID 27 (F): N 130.309 130.309 127.290 3.019 RESID 27 (F): HA 3.416 3.416 3.934 -0.518 RESID 27 (F): CA 59.329 59.329 55.380 3.949 RESID 27 (F): CB 41.293 41.293 40.301 0.992 RESID 27 (F): H 8.575 8.575 8.144 0.431 RESID 28 (V): N 124.445 124.445 122.112 2.333 RESID 28 (V): HA 4.365 4.365 4.528 -0.163 RESID 28 (V): CA 58.593 58.593 59.844 -1.251 RESID 28 (V): CB 34.902 34.902 35.320 -0.418 RESID 28 (V): H 7.785 7.785 8.341 -0.556 RESID 29 (H): N 127.048 127.048 122.541 4.507 RESID 29 (H): HA 4.585 4.585 5.464 -0.879 RESID 29 (H): CA 56.491 56.491 53.441 3.050 RESID 29 (H): CB 34.931 34.931 33.256 1.675 RESID 29 (H): H 8.538 8.538 8.195 0.343 RESID 30 (F): N 123.381 123.381 120.717 2.664 RESID 30 (F): HA 3.919 3.919 4.830 -0.911 RESID 30 (F): CA 60.871 60.871 60.542 0.329 RESID 30 (F): CB 38.312 38.312 38.752 -0.440 RESID 30 (F): H 8.331 8.331 9.130 -0.799 RESID 31 (T): N 117.402 117.402 107.497 9.905 RESID 31 (T): HA 3.656 3.656 3.899 -0.243 RESID 31 (T): CA 60.891 60.891 61.184 -0.293 RESID 31 (T): CB 63.467 63.467 67.947 -4.480 RESID 31 (T): H 7.606 7.606 7.923 -0.317 RESID 32 (A): N 124.423 124.423 122.201 2.222 RESID 32 (A): HA 4.391 4.391 4.656 -0.265 RESID 32 (A): CA 53.470 53.470 51.258 2.212 RESID 32 (A): CB 21.720 21.720 20.877 0.843 RESID 32 (A): H 8.045 8.045 7.900 0.145 RESID 33 (I): N 119.413 119.413 119.637 -0.224 RESID 33 (I): HA 3.882 3.882 4.032 -0.150 RESID 33 (I): CA 63.630 63.630 61.949 1.681 RESID 33 (I): CB 38.791 38.791 38.394 0.397 RESID 33 (I): H 7.471 7.471 7.319 0.152 RESID 34 (E): N 127.220 127.220 128.181 -0.961 RESID 34 (E): HA 4.306 4.306 4.620 -0.314 RESID 34 (E): CA 56.291 56.291 55.211 1.080 RESID 34 (E): CB 29.910 29.910 29.417 0.493 RESID 34 (E): H 8.973 8.973 8.443 0.530 RESID 35 (A): N 119.122 119.122 124.384 -5.262 RESID 35 (A): HA 4.622 4.622 4.560 0.062 RESID 35 (A): CA 54.150 54.150 51.383 2.767 RESID 35 (A): CB 19.827 19.827 21.101 -1.274 RESID 35 (A): H 7.557 7.557 7.818 -0.261 RESID 36 (D): N 121.814 121.814 120.924 0.890 RESID 36 (D): HA 4.575 4.575 4.750 -0.175 RESID 36 (D): CA 55.982 55.982 53.652 2.330 RESID 36 (D): CB 41.691 41.691 40.567 1.124 RESID 36 (D): H 8.582 8.582 8.590 -0.008 RESID 37 (G): N 109.101 109.101 112.221 -3.120 RESID 37 (G): CA 46.108 46.108 44.626 1.482 RESID 37 (G): H 8.297 8.297 8.031 0.266 RESID 38 (F): N 121.524 121.524 125.559 -4.035 RESID 38 (F): HA 4.050 4.050 4.657 -0.607 RESID 38 (F): CA 59.050 59.050 56.944 2.106 RESID 38 (F): CB 39.273 39.273 39.740 -0.467 RESID 38 (F): H 7.972 7.972 8.493 -0.521 RESID 40 (T): HA 3.776 3.776 3.983 -0.207 RESID 40 (T): CA 57.432 57.432 61.468 -4.036 RESID 40 (T): CB 64.914 64.914 70.770 -5.856 RESID 40 (T): H 7.370 7.370 7.887 -0.517 RESID 41 (L): N 119.141 119.141 120.113 -0.972 RESID 41 (L): HA 4.433 4.433 4.522 -0.089 RESID 41 (L): CA 53.621 53.621 53.339 0.282 RESID 41 (L): CB 46.674 46.674 43.495 3.179 RESID 41 (L): H 5.887 5.887 7.286 -1.399 RESID 42 (N): N 119.111 119.111 118.565 0.546 RESID 42 (N): HA 4.948 4.948 4.903 0.045 RESID 42 (N): CA 53.539 53.539 52.172 1.367 RESID 42 (N): CB 43.818 43.818 40.639 3.179 RESID 42 (N): H 8.211 8.211 8.344 -0.133 RESID 43 (E): N 121.200 121.200 124.832 -3.632 RESID 43 (E): HA 3.559 3.559 3.929 -0.370 RESID 43 (E): CA 59.148 59.148 58.200 0.948 RESID 43 (E): CB 30.122 30.122 29.562 0.560 RESID 43 (E): H 8.662 8.662 9.020 -0.358 RESID 44 (G): N 114.013 114.013 115.664 -1.651 RESID 44 (G): CA 46.041 46.041 44.832 1.209 RESID 44 (G): H 9.091 9.091 8.723 0.368 RESID 45 (E): N 121.040 121.040 120.274 0.766 RESID 45 (E): HA 4.172 4.172 4.573 -0.401 RESID 45 (E): CA 57.353 57.353 54.126 3.227 RESID 45 (E): CB 31.022 31.022 32.313 -1.291 RESID 45 (E): H 7.760 7.760 7.907 -0.147 RESID 46 (H): N 126.336 126.336 120.147 6.189 RESID 46 (H): HA 5.013 5.013 4.686 0.327 RESID 46 (H): CA 57.532 57.532 56.150 1.382 RESID 46 (H): CB 33.691 33.691 30.511 3.180 RESID 46 (H): H 8.785 8.785 8.141 0.644 RESID 47 (V): N 115.822 115.822 114.276 1.546 RESID 47 (V): HA 5.355 5.355 4.941 0.414 RESID 47 (V): CA 59.702 59.702 60.595 -0.893 RESID 47 (V): CB 37.630 37.630 35.523 2.107 RESID 47 (V): H 8.605 8.605 8.942 -0.337 RESID 48 (E): N 114.820 114.820 125.333 -10.513 RESID 48 (E): HA 4.641 4.641 4.986 -0.345 RESID 48 (E): CA 56.694 56.694 54.694 2.000 RESID 48 (E): CB 26.902 26.902 32.170 -5.268 RESID 48 (E): H 9.124 9.124 8.390 0.734 RESID 49 (F): N 117.334 117.334 123.323 -5.989 RESID 49 (F): HA 5.227 5.227 5.596 -0.369 RESID 49 (F): CA 57.340 57.340 54.473 2.867 RESID 49 (F): CB 41.130 41.130 42.012 -0.882 RESID 49 (F): H 8.663 8.663 8.708 -0.045 RESID 50 (E): N 110.733 110.733 122.123 -11.390 RESID 50 (E): HA 5.062 5.062 4.713 0.349 RESID 50 (E): CA 60.980 60.980 54.275 6.705 RESID 50 (E): CB 31.200 31.200 29.974 1.226 RESID 50 (E): H 8.979 8.979 8.445 0.534 RESID 51 (V): N 121.323 121.323 119.937 1.386 RESID 51 (V): HA 4.698 4.698 4.691 0.007 RESID 51 (V): CA 62.093 62.093 62.575 -0.482 RESID 51 (V): CB 39.642 39.642 32.148 7.494 RESID 51 (V): H 8.694 8.694 8.257 0.437 RESID 52 (E): N 127.810 127.810 128.765 -0.955 RESID 52 (E): HA 4.678 4.678 4.767 -0.089 RESID 52 (E): CA 54.882 54.882 52.917 1.965 RESID 52 (E): CB 32.361 32.361 31.891 0.470 RESID 52 (E): H 9.189 9.189 8.289 0.900 RESID 54 (G): H 9.310 9.310 8.688 0.622 RESID 55 (R): N 118.520 118.520 121.113 -2.593 RESID 55 (R): HA 4.520 4.520 4.587 -0.067 RESID 55 (R): CA 58.981 58.981 55.647 3.334 RESID 55 (R): CB 34.244 34.244 32.663 1.581 RESID 55 (R): H 8.772 8.772 7.931 0.841 RESID 56 (G): N 112.512 112.512 107.706 4.806 RESID 56 (G): CA 45.291 45.291 44.441 0.850 RESID 56 (G): H 7.742 7.742 7.683 0.059 RESID 57 (G): N 123.924 123.924 108.546 15.378 RESID 57 (G): CA 45.523 45.523 47.045 -1.522 RESID 57 (G): H 8.634 8.634 8.356 0.278 RESID 58 (K): N 115.021 115.021 119.474 -4.453 RESID 58 (K): HA 4.338 4.338 4.543 -0.205 RESID 58 (K): CA 56.073 56.073 57.437 -1.364 RESID 58 (K): CB 32.932 32.932 34.836 -1.903 RESID 58 (K): H 8.417 8.417 8.524 -0.107 RESID 59 (G): N 108.720 108.720 107.369 1.351 RESID 59 (G): CA 45.092 45.092 45.297 -0.206 RESID 59 (G): H 7.423 7.423 7.842 -0.419 RESID 60 (P): HA 4.871 4.871 5.015 -0.144 RESID 60 (P): CA 63.188 63.188 62.615 0.573 RESID 60 (P): CB 32.890 32.890 31.014 1.876 RESID 61 (Q): N 125.701 125.701 122.928 2.773 RESID 61 (Q): HA 5.180 5.180 5.086 0.094 RESID 61 (Q): CA 51.872 51.872 53.167 -1.295 RESID 61 (Q): CB 23.253 23.253 32.022 -8.769 RESID 61 (Q): H 8.794 8.794 8.045 0.749 RESID 62 (A): N 122.421 122.421 122.697 -0.276 RESID 62 (A): HA 5.049 5.049 4.470 0.579 RESID 62 (A): CA 51.941 51.941 51.502 0.439 RESID 62 (A): CB 20.920 20.920 17.170 3.750 RESID 62 (A): H 8.898 8.898 8.588 0.310 RESID 63 (K): N 109.000 109.000 119.740 -10.740 RESID 63 (K): HA 4.612 4.612 4.068 0.544 RESID 63 (K): CA 54.221 54.221 58.887 -4.666 RESID 63 (K): H 9.279 9.279 7.785 1.494 RESID 64 (K): N 116.512 116.512 118.264 -1.752 RESID 64 (K): HA 4.129 4.129 4.508 -0.379 RESID 64 (K): CA 55.271 55.271 54.889 0.382 RESID 64 (K): CB 38.800 38.800 33.340 5.460 RESID 64 (K): H 9.248 9.248 7.381 1.867 RESID 65 (V): N 118.120 118.120 125.660 -7.540 RESID 65 (V): HA 4.648 4.648 5.150 -0.502 RESID 65 (V): CA 64.231 64.231 60.163 4.068 RESID 65 (V): CB 32.272 32.272 35.216 -2.944 RESID 65 (V): H 8.162 8.162 8.288 -0.126 RESID 66 (R): N 120.932 120.932 124.441 -3.509 RESID 66 (R): HA 4.763 4.763 4.822 -0.059 RESID 66 (R): CA 60.393 60.393 53.561 6.832 RESID 66 (R): CB 32.512 32.512 34.955 -2.443 RESID 66 (R): H 9.023 9.023 9.003 0.020 RESID 67 (R): N 119.710 119.710 124.715 -5.005 RESID 67 (R): HA 4.627 4.627 4.201 0.426 RESID 67 (R): CA 60.391 60.391 57.035 3.356 RESID 67 (R): CB 34.533 34.533 30.688 3.845 RESID 67 (R): H 8.798 8.798 8.680 0.118 N HA C CA CB H RESID 3 (K): -13.047 0.836 ----- 5.625 -3.436 -0.948 RESID 4 (G): -1.754 ----- ----- 1.519 ----- 0.177 RESID 5 (T): 5.398 0.118 ----- -1.582 2.669 0.076 RESID 6 (V): 4.181 -0.456 ----- 4.404 -1.197 0.425 RESID 7 (K): -25.203 -0.314 ----- 3.084 0.215 0.996 RESID 8 (W): -5.613 -0.125 ----- 0.439 1.899 0.094 RESID 9 (F): -4.891 -0.506 ----- 3.534 1.980 0.825 RESID 10 (N): 1.853 0.421 ----- -0.501 0.827 0.256 RESID 11 (A): 0.336 0.127 ----- 1.993 0.462 0.413 RESID 12 (E): -0.960 0.381 ----- -0.813 1.596 -0.071 RESID 13 (K): -0.458 0.020 ----- 0.789 0.677 -0.330 RESID 14 (G): 0.301 ----- ----- 2.436 ----- 0.367 RESID 15 (Y): -4.587 -1.071 ----- 1.040 2.377 -1.220 RESID 16 (G): -0.258 ----- ----- 0.565 ----- -0.705 RESID 17 (F): -2.473 -0.055 ----- 0.946 3.258 0.065 RESID 18 (I): -0.910 0.163 ----- -0.025 3.581 1.694 RESID 19 (Q): 4.637 -0.527 ----- 6.964 1.179 1.136 RESID 20 (Q): ----- 0.100 ----- ----- ----- ----- RESID 21 (E): 2.256 0.301 ----- -0.264 1.485 0.171 RESID 22 (E): -1.545 0.034 ----- -1.251 ----- -0.483 RESID 23 (G): -0.532 ----- ----- 2.124 ----- 0.344 RESID 24 (P): ----- -0.341 ----- -4.568 1.058 ----- RESID 25 (D): -0.857 0.348 ----- 0.642 1.693 -0.690 RESID 26 (V): 1.575 -0.051 ----- 2.283 0.695 1.542 RESID 27 (F): 3.019 -0.518 ----- 3.949 0.992 0.431 RESID 28 (V): 2.333 -0.163 ----- -1.251 -0.418 -0.556 RESID 29 (H): 4.507 -0.879 ----- 3.050 1.675 0.343 RESID 30 (F): 2.664 -0.911 ----- 0.329 -0.440 -0.799 RESID 31 (T): 9.905 -0.243 ----- -0.293 -4.480 -0.317 RESID 32 (A): 2.222 -0.265 ----- 2.212 0.843 0.145 RESID 33 (I): -0.224 -0.150 ----- 1.681 0.397 0.152 RESID 34 (E): -0.961 -0.314 ----- 1.080 0.493 0.530 RESID 35 (A): -5.262 0.062 ----- 2.767 -1.274 -0.261 RESID 36 (D): 0.890 -0.175 ----- 2.330 1.124 -0.008 RESID 37 (G): -3.120 ----- ----- 1.482 ----- 0.266 RESID 38 (F): -4.035 -0.607 ----- 2.106 -0.467 -0.521 RESID 40 (T): ----- -0.207 ----- -4.036 -5.856 -0.517 RESID 41 (L): -0.972 -0.089 ----- 0.282 3.179 -1.399 RESID 42 (N): 0.546 0.045 ----- 1.367 3.179 -0.133 RESID 43 (E): -3.632 -0.370 ----- 0.948 0.560 -0.358 RESID 44 (G): -1.651 ----- ----- 1.209 ----- 0.368 RESID 45 (E): 0.766 -0.401 ----- 3.227 -1.291 -0.147 RESID 46 (H): 6.189 0.327 ----- 1.382 3.180 0.644 RESID 47 (V): 1.546 0.414 ----- -0.893 2.107 -0.337 RESID 48 (E): -10.513 -0.345 ----- 2.000 -5.268 0.734 RESID 49 (F): -5.989 -0.369 ----- 2.867 -0.882 -0.045 RESID 50 (E): -11.390 0.349 ----- 6.705 1.226 0.534 RESID 51 (V): 1.386 0.007 ----- -0.482 7.494 0.437 RESID 52 (E): -0.955 -0.089 ----- 1.965 0.470 0.900 RESID 54 (G): ----- ----- ----- ----- ----- 0.622 RESID 55 (R): -2.593 -0.067 ----- 3.334 1.581 0.841 RESID 56 (G): 4.806 ----- ----- 0.850 ----- 0.059 RESID 57 (G): 15.378 ----- ----- -1.522 ----- 0.278 RESID 58 (K): -4.453 -0.205 ----- -1.364 -1.903 -0.107 RESID 59 (G): 1.351 ----- ----- -0.206 ----- -0.419 RESID 60 (P): ----- -0.144 ----- 0.573 1.876 ----- RESID 61 (Q): 2.773 0.094 ----- -1.295 -8.769 0.749 RESID 62 (A): -0.276 0.579 ----- 0.439 3.750 0.310 RESID 63 (K): -10.740 0.544 ----- -4.666 ----- 1.494 RESID 64 (K): -1.752 -0.379 ----- 0.382 5.460 1.867 RESID 65 (V): -7.540 -0.502 ----- 4.068 -2.944 -0.126 RESID 66 (R): -3.509 -0.059 ----- 6.832 -2.443 0.020 RESID 67 (R): -5.005 0.426 ----- 3.356 3.845 0.118 DATA CS_STAT_INFO N RMS: 5.865 ppm Count: 59 Average Difference: 1.087 +/- 5.813 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 74 Average Difference: 0.018 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.661 ppm Count: 62 Average Difference: -1.246 +/- 2.370 ppm DATA CS_STAT_INFO CB RMS: 2.853 ppm Count: 51 Average Difference: -0.536 +/- 2.830 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 61 Average Difference: -0.171 +/- 0.656 ppm