For BMRB entry 19548: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.155 -1.338 RESID 2 (L): HA 4.481 4.481 4.819 -0.338 RESID 2 (L): CA 54.502 54.502 55.115 -0.613 RESID 2 (L): CB 42.410 42.410 42.612 -0.202 RESID 2 (L): H 8.411 8.411 8.472 -0.061 RESID 3 (I): N 130.687 130.687 124.790 5.897 RESID 3 (I): HA 4.979 4.979 4.441 0.538 RESID 3 (I): CA 60.021 60.021 61.195 -1.174 RESID 3 (I): CB 37.984 37.984 39.053 -1.069 RESID 3 (I): H 10.326 10.326 8.409 1.917 RESID 4 (L): N 123.391 123.391 123.848 -0.457 RESID 4 (L): HA 4.783 4.783 4.763 0.020 RESID 4 (L): CA 52.591 52.591 53.824 -1.233 RESID 4 (L): CB 46.491 46.491 43.455 3.036 RESID 4 (L): H 8.793 8.793 8.039 0.754 RESID 5 (T): HA 5.491 5.491 4.693 0.798 RESID 5 (T): CA 61.148 61.148 61.681 -0.534 RESID 5 (T): CB 69.731 69.731 70.144 -0.413 RESID 6 (R): N 125.087 125.087 121.361 3.726 RESID 6 (R): HA 4.965 4.965 4.535 0.430 RESID 6 (R): CA 55.121 55.121 55.139 -0.018 RESID 6 (R): CB 38.407 38.407 32.073 6.334 RESID 6 (R): H 9.367 9.367 8.236 1.131 RESID 7 (K): N 123.260 123.260 122.721 0.539 RESID 7 (K): HA 5.098 5.098 4.628 0.470 RESID 7 (K): CA 54.249 54.249 54.871 -0.622 RESID 7 (K): CB 34.255 34.255 34.327 -0.072 RESID 7 (K): H 9.406 9.406 8.324 1.082 RESID 8 (V): N 118.507 118.507 118.534 -0.027 RESID 8 (V): HA 3.307 3.307 3.894 -0.587 RESID 8 (V): CA 65.977 65.977 63.080 2.897 RESID 8 (V): CB 31.572 31.572 30.630 0.942 RESID 8 (V): H 7.764 7.764 8.217 -0.453 RESID 9 (G): N 116.023 116.023 116.021 0.002 RESID 9 (G): CA 44.575 44.575 44.970 -0.395 RESID 9 (G): H 9.238 9.238 9.250 -0.012 RESID 10 (E): N 119.392 119.392 119.793 -0.401 RESID 10 (E): HA 4.892 4.892 4.855 0.037 RESID 10 (E): CA 55.758 55.758 54.088 1.670 RESID 10 (E): CB 32.841 32.841 32.904 -0.063 RESID 10 (E): H 8.401 8.401 7.858 0.543 RESID 11 (S): N 112.280 112.280 113.192 -0.912 RESID 11 (S): HA 5.870 5.870 5.372 0.498 RESID 11 (S): CA 57.964 57.964 57.111 0.853 RESID 11 (S): CB 66.971 66.971 66.154 0.817 RESID 11 (S): H 8.618 8.618 8.330 0.288 RESID 12 (I): N 124.303 124.303 119.983 4.320 RESID 12 (I): HA 4.354 4.354 4.582 -0.228 RESID 12 (I): CA 59.981 59.981 59.226 0.755 RESID 12 (I): CB 42.755 42.755 42.506 0.249 RESID 12 (I): H 9.328 9.328 8.912 0.416 RESID 13 (N): N 126.189 126.189 121.230 4.959 RESID 13 (N): HA 5.017 5.017 5.388 -0.371 RESID 13 (N): CA 53.399 53.399 51.886 1.513 RESID 13 (N): CB 41.442 41.442 41.815 -0.373 RESID 13 (N): H 9.395 9.395 8.364 1.030 RESID 14 (I): N 123.998 123.998 121.679 2.319 RESID 14 (I): HA 4.445 4.445 4.415 0.030 RESID 14 (I): CA 60.539 60.539 60.734 -0.195 RESID 14 (I): CB 38.509 38.509 41.727 -3.218 RESID 14 (I): H 8.455 8.455 8.652 -0.197 RESID 15 (G): N 115.223 115.223 113.566 1.657 RESID 15 (G): CA 45.948 45.948 46.521 -0.573 RESID 15 (G): H 9.039 9.039 8.739 0.300 RESID 16 (D): N 120.438 120.438 114.904 5.534 RESID 16 (D): HA 4.912 4.912 4.314 0.598 RESID 16 (D): CA 55.306 55.306 55.627 -0.321 RESID 16 (D): CB 42.366 42.366 39.525 2.841 RESID 16 (D): H 8.714 8.714 8.305 0.409 RESID 17 (D): N 115.581 115.581 116.048 -0.467 RESID 17 (D): HA 4.728 4.728 4.796 -0.068 RESID 17 (D): CA 54.179 54.179 54.183 -0.004 RESID 17 (D): CB 42.533 42.533 43.644 -1.111 RESID 17 (D): H 8.158 8.158 7.783 0.375 RESID 18 (I): N 118.645 118.645 119.957 -1.312 RESID 18 (I): HA 5.188 5.188 5.156 0.032 RESID 18 (I): CA 60.085 60.085 60.217 -0.132 RESID 18 (I): CB 39.696 39.696 42.363 -2.667 RESID 18 (I): H 7.180 7.180 8.144 -0.964 RESID 19 (T): N 122.845 122.845 121.165 1.680 RESID 19 (T): HA 5.117 5.117 5.075 0.042 RESID 19 (T): CA 61.009 61.009 61.523 -0.514 RESID 19 (T): CB 71.661 71.661 72.254 -0.593 RESID 19 (T): H 8.970 8.970 8.949 0.021 RESID 20 (I): N 123.857 123.857 122.571 1.286 RESID 20 (I): HA 4.892 4.892 4.928 -0.036 RESID 20 (I): CA 58.951 58.951 59.241 -0.290 RESID 20 (I): CB 40.338 40.338 41.694 -1.356 RESID 20 (I): H 8.954 8.954 9.092 -0.138 RESID 21 (T): N 123.681 123.681 121.519 2.162 RESID 21 (T): HA 4.840 4.840 4.918 -0.078 RESID 21 (T): CA 61.503 61.503 61.869 -0.366 RESID 21 (T): CB 71.965 71.965 71.208 0.757 RESID 21 (T): H 9.428 9.428 8.767 0.661 RESID 22 (I): N 125.758 125.758 128.579 -2.821 RESID 22 (I): HA 4.124 4.124 4.198 -0.074 RESID 22 (I): CA 59.258 59.258 59.441 -0.183 RESID 22 (I): CB 33.924 33.924 37.861 -3.937 RESID 22 (I): H 8.131 8.131 8.341 -0.210 RESID 23 (L): N 129.382 129.382 130.208 -0.826 RESID 23 (L): HA 4.519 4.519 4.221 0.298 RESID 23 (L): CA 55.574 55.574 55.607 -0.033 RESID 23 (L): CB 42.386 42.386 41.966 0.420 RESID 23 (L): H 8.893 8.893 8.215 0.678 RESID 24 (G): N 104.715 104.715 104.786 -0.071 RESID 24 (G): CA 45.984 45.984 44.905 1.079 RESID 24 (G): H 7.559 7.559 7.548 0.011 RESID 25 (V): N 120.337 120.337 115.275 5.062 RESID 25 (V): HA 4.647 4.647 4.600 0.047 RESID 25 (V): CA 61.477 61.477 60.123 1.354 RESID 25 (V): CB 35.733 35.733 35.071 0.662 RESID 25 (V): H 8.431 8.431 8.241 0.190 RESID 26 (S): N 121.660 121.660 118.320 3.340 RESID 26 (S): HA 4.658 4.658 4.725 -0.067 RESID 26 (S): CA 56.395 56.395 58.245 -1.850 RESID 26 (S): CB 63.731 63.731 63.934 -0.203 RESID 26 (S): H 8.614 8.614 8.847 -0.233 RESID 27 (G): N 118.321 118.321 111.716 6.605 RESID 27 (G): CA 47.462 47.462 45.749 1.712 RESID 27 (G): H 8.916 8.916 8.140 0.776 RESID 28 (Q): N 124.491 124.491 123.091 1.400 RESID 28 (Q): HA 4.318 4.318 4.227 0.091 RESID 28 (Q): CA 55.105 55.105 56.614 -1.508 RESID 28 (Q): CB 29.738 29.738 28.795 0.943 RESID 28 (Q): H 8.814 8.814 8.577 0.237 RESID 29 (Q): N 117.410 117.410 119.529 -2.119 RESID 29 (Q): HA 4.663 4.663 4.424 0.239 RESID 29 (Q): CA 55.384 55.384 55.738 -0.354 RESID 29 (Q): CB 31.370 31.370 30.267 1.103 RESID 29 (Q): H 8.310 8.310 7.544 0.766 RESID 30 (V): N 123.844 123.844 122.173 1.671 RESID 30 (V): HA 4.550 4.550 4.244 0.306 RESID 30 (V): CA 60.630 60.630 61.492 -0.862 RESID 30 (V): CB 34.546 34.546 34.235 0.311 RESID 30 (V): H 9.146 9.146 8.389 0.757 RESID 31 (R): N 128.326 128.326 128.074 0.252 RESID 31 (R): HA 4.651 4.651 4.641 0.010 RESID 31 (R): CA 55.755 55.755 55.538 0.217 RESID 31 (R): CB 31.847 31.847 31.529 0.318 RESID 31 (R): H 8.742 8.742 8.288 0.454 RESID 32 (I): N 127.673 127.673 122.534 5.139 RESID 32 (I): HA 4.633 4.633 4.850 -0.217 RESID 32 (I): CA 59.786 59.786 59.532 0.254 RESID 32 (I): CB 40.704 40.704 42.373 -1.669 RESID 32 (I): H 9.018 9.018 8.387 0.631 RESID 33 (G): N 112.593 112.593 111.049 1.544 RESID 33 (G): CA 44.712 44.712 43.728 0.984 RESID 33 (G): H 9.193 9.193 8.896 0.297 RESID 34 (I): N 125.160 125.160 119.852 5.308 RESID 34 (I): HA 4.803 4.803 4.820 -0.017 RESID 34 (I): CA 60.898 60.898 60.237 0.661 RESID 34 (I): CB 41.105 41.105 42.499 -1.394 RESID 34 (I): H 9.635 9.635 8.171 1.464 RESID 35 (N): N 129.265 129.265 123.777 5.488 RESID 35 (N): HA 5.090 5.090 4.990 0.100 RESID 35 (N): CA 52.111 52.111 52.553 -0.442 RESID 35 (N): CB 40.176 40.176 41.007 -0.831 RESID 35 (N): H 9.012 9.012 8.895 0.117 RESID 36 (A): N 125.567 125.567 127.865 -2.298 RESID 36 (A): HA 5.060 5.060 5.143 -0.083 RESID 36 (A): CA 49.329 49.329 49.644 -0.315 RESID 36 (A): CB 19.983 19.983 20.990 -1.007 RESID 36 (A): H 8.239 8.239 8.175 0.064 RESID 37 (P): HA 4.409 4.409 4.563 -0.154 RESID 37 (P): CA 62.901 62.901 62.214 0.687 RESID 37 (P): CB 32.399 32.399 32.463 -0.064 RESID 38 (K): N 121.055 121.055 121.356 -0.301 RESID 38 (K): HA 3.771 3.771 4.254 -0.483 RESID 38 (K): CA 58.837 58.837 57.666 1.171 RESID 38 (K): CB 31.852 31.852 31.856 -0.004 RESID 38 (K): H 8.559 8.559 8.569 -0.010 RESID 39 (D): N 113.847 113.847 119.016 -5.169 RESID 39 (D): HA 4.341 4.341 4.482 -0.141 RESID 39 (D): CA 54.031 54.031 55.225 -1.194 RESID 39 (D): CB 39.804 39.804 40.953 -1.149 RESID 39 (D): H 8.139 8.139 8.397 -0.258 RESID 40 (V): N 122.630 122.630 114.491 8.139 RESID 40 (V): HA 3.951 3.951 4.489 -0.538 RESID 40 (V): CA 61.918 61.918 59.780 2.138 RESID 40 (V): CB 31.881 31.881 35.244 -3.363 RESID 40 (V): H 8.009 8.009 7.479 0.530 RESID 41 (A): N 133.597 133.597 123.003 10.594 RESID 41 (A): HA 4.447 4.447 4.855 -0.408 RESID 41 (A): CA 52.249 52.249 51.160 1.089 RESID 41 (A): CB 19.087 19.087 20.746 -1.659 RESID 41 (A): H 8.876 8.876 8.201 0.675 RESID 42 (V): N 125.047 125.047 117.230 7.817 RESID 42 (V): HA 4.404 4.404 4.319 0.085 RESID 42 (V): CA 60.587 60.587 62.035 -1.448 RESID 42 (V): CB 33.644 33.644 33.048 0.596 RESID 42 (V): H 7.805 7.805 7.837 -0.032 RESID 43 (H): N 118.998 118.998 123.539 -4.541 RESID 43 (H): HA 5.481 5.481 4.749 0.732 RESID 43 (H): CA 53.970 53.970 55.366 -1.396 RESID 43 (H): CB 37.457 37.457 32.132 5.325 RESID 43 (H): H 8.657 8.657 8.213 0.444 RESID 44 (R): N 122.532 122.532 121.752 0.780 RESID 44 (R): HA 3.929 3.929 4.261 -0.332 RESID 44 (R): CA 58.401 58.401 56.561 1.840 RESID 44 (R): H 8.949 8.949 8.636 0.313 RESID 45 (E): N 126.110 126.110 123.149 2.961 RESID 45 (E): HA 4.351 4.351 4.030 0.321 RESID 45 (E): CA 59.692 59.692 59.498 0.194 RESID 45 (E): CB 30.052 30.052 29.706 0.346 RESID 45 (E): H 7.878 7.878 9.054 -1.176 RESID 46 (E): N 118.207 118.207 118.604 -0.397 RESID 46 (E): HA 4.251 4.251 4.198 0.053 RESID 46 (E): CA 58.705 58.705 59.084 -0.379 RESID 46 (E): CB 27.062 27.062 28.998 -1.936 RESID 46 (E): H 10.784 10.784 8.743 2.041 RESID 47 (I): N 122.316 122.316 120.114 2.202 RESID 47 (I): HA 3.827 3.827 3.865 -0.038 RESID 47 (I): CA 61.180 61.180 62.852 -1.672 RESID 47 (I): CB 34.717 34.717 36.423 -1.706 RESID 47 (I): H 7.229 7.229 7.453 -0.224 RESID 48 (Y): N 122.269 122.269 121.262 1.007 RESID 48 (Y): HA 3.645 3.645 4.118 -0.473 RESID 48 (Y): CA 62.072 62.072 61.464 0.608 RESID 48 (Y): CB 39.049 39.049 38.382 0.667 RESID 48 (Y): H 8.124 8.124 8.370 -0.246 RESID 49 (Q): N 115.409 115.409 116.974 -1.565 RESID 49 (Q): HA 3.836 3.836 3.963 -0.127 RESID 49 (Q): CA 58.471 58.471 58.096 0.375 RESID 49 (Q): CB 28.183 28.183 28.355 -0.172 RESID 49 (Q): H 8.604 8.604 7.744 0.860 RESID 50 (R): N 120.065 120.065 116.465 3.600 RESID 50 (R): HA 3.989 3.989 4.194 -0.205 RESID 50 (R): CA 59.002 59.002 57.242 1.760 RESID 50 (R): CB 30.411 30.411 30.077 0.334 RESID 50 (R): H 7.165 7.165 7.486 -0.321 RESID 51 (I): N 120.716 120.716 117.924 2.792 RESID 51 (I): HA 3.617 3.617 4.045 -0.428 RESID 51 (I): CA 64.243 64.243 62.424 1.819 RESID 51 (I): CB 38.001 38.001 39.059 -1.058 RESID 51 (I): H 7.884 7.884 7.588 0.296 RESID 52 (Q): N 118.921 118.921 118.835 0.086 RESID 52 (Q): HA 3.807 3.807 3.969 -0.162 RESID 52 (Q): CA 57.372 57.372 56.318 1.054 RESID 52 (Q): CB 28.185 28.185 27.277 0.908 RESID 52 (Q): H 7.905 7.905 7.936 -0.031 RESID 53 (A): N 120.638 120.638 120.323 0.315 RESID 53 (A): HA 4.169 4.169 4.173 -0.004 RESID 53 (A): CA 53.093 53.093 52.831 0.262 RESID 53 (A): CB 18.574 18.574 18.801 -0.227 RESID 53 (A): H 7.601 7.601 7.730 -0.129 RESID 54 (G): N 105.799 105.799 104.329 1.470 RESID 54 (G): CA 45.517 45.517 44.972 0.545 RESID 54 (G): H 7.720 7.720 7.761 -0.041 RESID 55 (L): N 120.711 120.711 117.012 3.699 RESID 55 (L): HA 4.322 4.322 5.049 -0.727 RESID 55 (L): CA 55.256 55.256 53.570 1.686 RESID 55 (L): CB 42.263 42.263 43.271 -1.008 RESID 55 (L): H 7.687 7.687 7.864 -0.177 RESID 56 (T): N 113.068 113.068 111.849 1.219 RESID 56 (T): HA 4.245 4.245 4.499 -0.254 RESID 56 (T): CA 61.383 61.383 62.437 -1.054 RESID 56 (T): CB 69.836 69.836 69.036 0.800 RESID 56 (T): H 7.746 7.746 8.306 -0.560 RESID 57 (A): N 127.221 127.221 124.511 2.710 RESID 57 (A): HA 4.491 4.491 4.675 -0.184 RESID 57 (A): CA 50.540 50.540 50.173 0.367 RESID 57 (A): CB 18.338 18.338 18.784 -0.446 RESID 57 (A): H 8.065 8.065 7.786 0.279 RESID 58 (P): HA 4.315 4.315 4.435 -0.120 RESID 58 (P): CA 63.349 63.349 62.327 1.022 RESID 58 (P): CB 31.930 31.930 32.406 -0.476 N HA C CA CB H RESID 3 (I): 5.897 0.538 ----- -1.174 -1.069 1.917 RESID 4 (L): -0.457 0.020 ----- -1.233 3.036 0.754 RESID 5 (T): ----- 0.798 ----- -0.534 -0.413 ----- RESID 6 (R): 3.726 0.430 ----- -0.018 6.334 1.131 RESID 7 (K): 0.539 0.470 ----- -0.622 -0.072 1.082 RESID 8 (V): -0.027 -0.587 ----- 2.897 0.942 -0.453 RESID 9 (G): 0.002 ----- ----- -0.395 ----- -0.012 RESID 10 (E): -0.401 0.037 ----- 1.670 -0.063 0.543 RESID 11 (S): -0.912 0.498 ----- 0.853 0.817 0.288 RESID 12 (I): 4.320 -0.228 ----- 0.755 0.249 0.416 RESID 13 (N): 4.959 -0.371 ----- 1.513 -0.373 1.030 RESID 14 (I): 2.319 0.030 ----- -0.195 -3.218 -0.197 RESID 15 (G): 1.657 ----- ----- -0.573 ----- 0.300 RESID 16 (D): 5.534 0.598 ----- -0.321 2.841 0.409 RESID 17 (D): -0.467 -0.068 ----- -0.004 -1.111 0.375 RESID 18 (I): -1.312 0.032 ----- -0.132 -2.667 -0.964 RESID 19 (T): 1.680 0.042 ----- -0.514 -0.593 0.021 RESID 20 (I): 1.286 -0.036 ----- -0.290 -1.356 -0.138 RESID 21 (T): 2.162 -0.078 ----- -0.366 0.757 0.661 RESID 22 (I): -2.821 -0.074 ----- -0.183 -3.937 -0.210 RESID 23 (L): -0.826 0.298 ----- -0.033 0.420 0.678 RESID 24 (G): -0.071 ----- ----- 1.079 ----- 0.011 RESID 25 (V): 5.062 0.047 ----- 1.354 0.662 0.190 RESID 26 (S): 3.340 -0.067 ----- -1.850 -0.203 -0.233 RESID 27 (G): 6.605 ----- ----- 1.712 ----- 0.776 RESID 28 (Q): 1.400 0.091 ----- -1.508 0.943 0.237 RESID 29 (Q): -2.119 0.239 ----- -0.354 1.103 0.766 RESID 30 (V): 1.671 0.306 ----- -0.862 0.311 0.757 RESID 31 (R): 0.252 0.010 ----- 0.217 0.318 0.454 RESID 32 (I): 5.139 -0.217 ----- 0.254 -1.669 0.631 RESID 33 (G): 1.544 ----- ----- 0.984 ----- 0.297 RESID 34 (I): 5.308 -0.017 ----- 0.661 -1.394 1.464 RESID 35 (N): 5.488 0.100 ----- -0.442 -0.831 0.117 RESID 36 (A): -2.298 -0.083 ----- -0.315 -1.007 0.064 RESID 37 (P): ----- -0.154 ----- 0.687 -0.064 ----- RESID 38 (K): -0.301 -0.483 ----- 1.171 -0.004 -0.010 RESID 39 (D): -5.169 -0.141 ----- -1.194 -1.149 -0.258 RESID 40 (V): 8.139 -0.538 ----- 2.138 -3.363 0.530 RESID 41 (A): 10.594 -0.408 ----- 1.089 -1.659 0.675 RESID 42 (V): 7.817 0.085 ----- -1.448 0.596 -0.032 RESID 43 (H): -4.541 0.732 ----- -1.396 5.325 0.444 RESID 44 (R): 0.780 -0.332 ----- 1.840 ----- 0.313 RESID 45 (E): 2.961 0.321 ----- 0.194 0.346 -1.176 RESID 46 (E): -0.397 0.053 ----- -0.379 -1.936 2.041 RESID 47 (I): 2.202 -0.038 ----- -1.672 -1.706 -0.224 RESID 48 (Y): 1.007 -0.473 ----- 0.608 0.667 -0.246 RESID 49 (Q): -1.565 -0.127 ----- 0.375 -0.172 0.860 RESID 50 (R): 3.600 -0.205 ----- 1.760 0.334 -0.321 RESID 51 (I): 2.792 -0.428 ----- 1.819 -1.058 0.296 RESID 52 (Q): 0.086 -0.162 ----- 1.054 0.908 -0.031 RESID 53 (A): 0.315 -0.004 ----- 0.262 -0.227 -0.129 RESID 54 (G): 1.470 ----- ----- 0.545 ----- -0.041 RESID 55 (L): 3.699 -0.727 ----- 1.686 -1.008 -0.177 RESID 56 (T): 1.219 -0.254 ----- -1.054 0.800 -0.560 RESID 57 (A): 2.710 -0.184 ----- 0.367 -0.446 0.279 RESID 58 (P): ----- -0.120 ----- 1.022 -0.476 ----- DATA CS_STAT_INFO N RMS: 3.565 ppm Count: 54 Average Difference: -1.746 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 62 Average Difference: 0.007 +/- 0.352 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: 1.085 ppm Count: 57 Average Difference: -0.191 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.802 ppm Count: 50 Average Difference: 0.115 +/- 1.817 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 54 Average Difference: -0.284 +/- 0.605 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 124.996 -0.179 RESID 2 (L): HA 4.481 4.481 4.818 -0.337 RESID 2 (L): CA 54.502 54.502 54.462 0.039 RESID 2 (L): CB 42.410 42.410 42.980 -0.570 RESID 2 (L): H 8.411 8.411 8.477 -0.066 RESID 3 (I): N 130.687 130.687 124.307 6.380 RESID 3 (I): HA 4.979 4.979 4.300 0.679 RESID 3 (I): CA 60.021 60.021 61.046 -1.025 RESID 3 (I): CB 37.984 37.984 38.673 -0.689 RESID 3 (I): H 10.326 10.326 8.196 2.130 RESID 4 (L): N 123.391 123.391 125.503 -2.112 RESID 4 (L): HA 4.783 4.783 4.791 -0.008 RESID 4 (L): CA 52.591 52.591 54.506 -1.915 RESID 4 (L): CB 46.491 46.491 44.762 1.729 RESID 4 (L): H 8.793 8.793 8.118 0.675 RESID 5 (T): HA 5.491 5.491 4.998 0.493 RESID 5 (T): CA 61.148 61.148 61.187 -0.039 RESID 5 (T): CB 69.731 69.731 72.231 -2.500 RESID 6 (R): N 125.087 125.087 121.635 3.452 RESID 6 (R): HA 4.965 4.965 4.463 0.502 RESID 6 (R): CA 55.121 55.121 55.394 -0.273 RESID 6 (R): CB 38.407 38.407 33.181 5.226 RESID 6 (R): H 9.367 9.367 8.478 0.889 RESID 7 (K): N 123.260 123.260 121.725 1.535 RESID 7 (K): HA 5.098 5.098 4.742 0.356 RESID 7 (K): CA 54.249 54.249 55.053 -0.804 RESID 7 (K): CB 34.255 34.255 35.028 -0.773 RESID 7 (K): H 9.406 9.406 8.614 0.792 RESID 8 (V): N 118.507 118.507 118.124 0.383 RESID 8 (V): HA 3.307 3.307 3.880 -0.573 RESID 8 (V): CA 65.977 65.977 63.441 2.536 RESID 8 (V): CB 31.572 31.572 31.172 0.400 RESID 8 (V): H 7.764 7.764 8.297 -0.533 RESID 9 (G): N 116.023 116.023 114.531 1.492 RESID 9 (G): CA 44.575 44.575 44.813 -0.238 RESID 9 (G): H 9.238 9.238 9.226 0.012 RESID 10 (E): N 119.392 119.392 119.392 0.000 RESID 10 (E): HA 4.892 4.892 4.809 0.083 RESID 10 (E): CA 55.758 55.758 54.256 1.502 RESID 10 (E): CB 32.841 32.841 32.725 0.116 RESID 10 (E): H 8.401 8.401 7.859 0.542 RESID 11 (S): N 112.280 112.280 113.836 -1.556 RESID 11 (S): HA 5.870 5.870 5.422 0.448 RESID 11 (S): CA 57.964 57.964 56.861 1.103 RESID 11 (S): CB 66.971 66.971 66.489 0.482 RESID 11 (S): H 8.618 8.618 8.378 0.240 RESID 12 (I): N 124.303 124.303 119.622 4.681 RESID 12 (I): HA 4.354 4.354 4.524 -0.170 RESID 12 (I): CA 59.981 59.981 60.146 -0.165 RESID 12 (I): CB 42.755 42.755 42.861 -0.106 RESID 12 (I): H 9.328 9.328 8.858 0.470 RESID 13 (N): N 126.189 126.189 119.958 6.231 RESID 13 (N): HA 5.017 5.017 5.045 -0.028 RESID 13 (N): CA 53.399 53.399 52.568 0.831 RESID 13 (N): CB 41.442 41.442 41.673 -0.231 RESID 13 (N): H 9.395 9.395 8.448 0.947 RESID 14 (I): N 123.998 123.998 120.944 3.054 RESID 14 (I): HA 4.445 4.445 4.482 -0.037 RESID 14 (I): CA 60.539 60.539 60.585 -0.046 RESID 14 (I): CB 38.509 38.509 41.596 -3.087 RESID 14 (I): H 8.455 8.455 8.348 0.107 RESID 15 (G): N 115.223 115.223 112.780 2.443 RESID 15 (G): CA 45.948 45.948 46.196 -0.248 RESID 15 (G): H 9.039 9.039 8.594 0.445 RESID 16 (D): N 120.438 120.438 120.998 -0.560 RESID 16 (D): HA 4.912 4.912 4.698 0.214 RESID 16 (D): CA 55.306 55.306 54.071 1.235 RESID 16 (D): CB 42.366 42.366 41.402 0.964 RESID 16 (D): H 8.714 8.714 8.326 0.388 RESID 17 (D): N 115.581 115.581 119.852 -4.271 RESID 17 (D): HA 4.728 4.728 4.855 -0.127 RESID 17 (D): CA 54.179 54.179 54.028 0.152 RESID 17 (D): CB 42.533 42.533 43.965 -1.432 RESID 17 (D): H 8.158 8.158 7.872 0.286 RESID 18 (I): N 118.645 118.645 120.211 -1.566 RESID 18 (I): HA 5.188 5.188 5.197 -0.009 RESID 18 (I): CA 60.085 60.085 59.950 0.135 RESID 18 (I): CB 39.696 39.696 42.146 -2.450 RESID 18 (I): H 7.180 7.180 7.736 -0.556 RESID 19 (T): N 122.845 122.845 120.604 2.241 RESID 19 (T): HA 5.117 5.117 5.038 0.079 RESID 19 (T): CA 61.009 61.009 61.380 -0.371 RESID 19 (T): CB 71.661 71.661 72.476 -0.815 RESID 19 (T): H 8.970 8.970 8.791 0.179 RESID 20 (I): N 123.857 123.857 122.045 1.812 RESID 20 (I): HA 4.892 4.892 4.860 0.032 RESID 20 (I): CA 58.951 58.951 59.441 -0.490 RESID 20 (I): CB 40.338 40.338 41.963 -1.625 RESID 20 (I): H 8.954 8.954 9.130 -0.176 RESID 21 (T): N 123.681 123.681 121.290 2.391 RESID 21 (T): HA 4.840 4.840 4.930 -0.090 RESID 21 (T): CA 61.503 61.503 61.498 0.005 RESID 21 (T): CB 71.965 71.965 71.703 0.262 RESID 21 (T): H 9.428 9.428 8.747 0.681 RESID 22 (I): N 125.758 125.758 128.521 -2.763 RESID 22 (I): HA 4.124 4.124 4.276 -0.152 RESID 22 (I): CA 59.258 59.258 59.021 0.237 RESID 22 (I): CB 33.924 33.924 37.569 -3.645 RESID 22 (I): H 8.131 8.131 8.505 -0.374 RESID 23 (L): N 129.382 129.382 130.002 -0.620 RESID 23 (L): HA 4.519 4.519 4.200 0.319 RESID 23 (L): CA 55.574 55.574 55.796 -0.222 RESID 23 (L): CB 42.386 42.386 41.904 0.482 RESID 23 (L): H 8.893 8.893 8.198 0.695 RESID 24 (G): N 104.715 104.715 104.158 0.557 RESID 24 (G): CA 45.984 45.984 44.943 1.041 RESID 24 (G): H 7.559 7.559 7.582 -0.023 RESID 25 (V): N 120.337 120.337 116.319 4.018 RESID 25 (V): HA 4.647 4.647 4.812 -0.165 RESID 25 (V): CA 61.477 61.477 58.741 2.736 RESID 25 (V): CB 35.733 35.733 35.189 0.544 RESID 25 (V): H 8.431 8.431 8.287 0.144 RESID 26 (S): N 121.660 121.660 116.605 5.055 RESID 26 (S): HA 4.658 4.658 4.595 0.063 RESID 26 (S): CA 56.395 56.395 58.148 -1.753 RESID 26 (S): CB 63.731 63.731 63.892 -0.161 RESID 26 (S): H 8.614 8.614 8.954 -0.340 RESID 27 (G): N 118.321 118.321 112.135 6.186 RESID 27 (G): CA 47.462 47.462 45.704 1.758 RESID 27 (G): H 8.916 8.916 8.210 0.706 RESID 28 (Q): N 124.491 124.491 123.445 1.046 RESID 28 (Q): HA 4.318 4.318 4.237 0.081 RESID 28 (Q): CA 55.105 55.105 56.596 -1.491 RESID 28 (Q): CB 29.738 29.738 28.778 0.960 RESID 28 (Q): H 8.814 8.814 8.565 0.249 RESID 29 (Q): N 117.410 117.410 119.578 -2.168 RESID 29 (Q): HA 4.663 4.663 4.493 0.170 RESID 29 (Q): CA 55.384 55.384 55.350 0.034 RESID 29 (Q): CB 31.370 31.370 30.530 0.840 RESID 29 (Q): H 8.310 8.310 7.577 0.733 RESID 30 (V): N 123.844 123.844 121.708 2.136 RESID 30 (V): HA 4.550 4.550 4.329 0.221 RESID 30 (V): CA 60.630 60.630 60.880 -0.249 RESID 30 (V): CB 34.546 34.546 34.880 -0.334 RESID 30 (V): H 9.146 9.146 8.411 0.735 RESID 31 (R): N 128.326 128.326 125.664 2.662 RESID 31 (R): HA 4.651 4.651 4.771 -0.120 RESID 31 (R): CA 55.755 55.755 54.729 1.026 RESID 31 (R): CB 31.847 31.847 32.367 -0.520 RESID 31 (R): H 8.742 8.742 8.789 -0.047 RESID 32 (I): N 127.673 127.673 122.294 5.379 RESID 32 (I): HA 4.633 4.633 4.996 -0.363 RESID 32 (I): CA 59.786 59.786 59.325 0.461 RESID 32 (I): CB 40.704 40.704 42.200 -1.496 RESID 32 (I): H 9.018 9.018 8.502 0.516 RESID 33 (G): N 112.593 112.593 110.892 1.701 RESID 33 (G): CA 44.712 44.712 43.821 0.891 RESID 33 (G): H 9.193 9.193 8.901 0.292 RESID 34 (I): N 125.160 125.160 119.962 5.198 RESID 34 (I): HA 4.803 4.803 4.795 0.008 RESID 34 (I): CA 60.898 60.898 60.259 0.639 RESID 34 (I): CB 41.105 41.105 42.474 -1.369 RESID 34 (I): H 9.635 9.635 8.173 1.462 RESID 35 (N): N 129.265 129.265 123.845 5.420 RESID 35 (N): HA 5.090 5.090 4.986 0.104 RESID 35 (N): CA 52.111 52.111 52.614 -0.503 RESID 35 (N): CB 40.176 40.176 40.788 -0.612 RESID 35 (N): H 9.012 9.012 8.756 0.256 RESID 36 (A): N 125.567 125.567 127.695 -2.128 RESID 36 (A): HA 5.060 5.060 5.199 -0.139 RESID 36 (A): CA 49.329 49.329 49.759 -0.430 RESID 36 (A): CB 19.983 19.983 20.948 -0.965 RESID 36 (A): H 8.239 8.239 8.154 0.085 RESID 37 (P): HA 4.409 4.409 4.569 -0.160 RESID 37 (P): CA 62.901 62.901 62.173 0.728 RESID 37 (P): CB 32.399 32.399 32.424 -0.025 RESID 38 (K): N 121.055 121.055 120.737 0.318 RESID 38 (K): HA 3.771 3.771 4.233 -0.462 RESID 38 (K): CA 58.837 58.837 57.455 1.382 RESID 38 (K): CB 31.852 31.852 31.732 0.120 RESID 38 (K): H 8.559 8.559 8.483 0.076 RESID 39 (D): N 113.847 113.847 118.559 -4.712 RESID 39 (D): HA 4.341 4.341 4.490 -0.149 RESID 39 (D): CA 54.031 54.031 54.796 -0.765 RESID 39 (D): CB 39.804 39.804 41.070 -1.266 RESID 39 (D): H 8.139 8.139 8.259 -0.120 RESID 40 (V): N 122.630 122.630 113.963 8.667 RESID 40 (V): HA 3.951 3.951 4.497 -0.546 RESID 40 (V): CA 61.918 61.918 59.696 2.222 RESID 40 (V): CB 31.881 31.881 35.628 -3.747 RESID 40 (V): H 8.009 8.009 7.367 0.642 RESID 41 (A): N 133.597 133.597 123.747 9.850 RESID 41 (A): HA 4.447 4.447 4.912 -0.465 RESID 41 (A): CA 52.249 52.249 51.476 0.773 RESID 41 (A): CB 19.087 19.087 20.450 -1.363 RESID 41 (A): H 8.876 8.876 8.184 0.692 RESID 42 (V): N 125.047 125.047 117.270 7.777 RESID 42 (V): HA 4.404 4.404 4.301 0.103 RESID 42 (V): CA 60.587 60.587 61.712 -1.125 RESID 42 (V): CB 33.644 33.644 33.356 0.288 RESID 42 (V): H 7.805 7.805 7.632 0.173 RESID 43 (H): N 118.998 118.998 123.613 -4.615 RESID 43 (H): HA 5.481 5.481 4.840 0.641 RESID 43 (H): CA 53.970 53.970 55.248 -1.278 RESID 43 (H): CB 37.457 37.457 32.514 4.943 RESID 43 (H): H 8.657 8.657 8.204 0.453 RESID 44 (R): N 122.532 122.532 121.179 1.353 RESID 44 (R): HA 3.929 3.929 4.369 -0.440 RESID 44 (R): CA 58.401 58.401 55.778 2.623 RESID 44 (R): H 8.949 8.949 8.615 0.334 RESID 45 (E): N 126.110 126.110 121.813 4.297 RESID 45 (E): HA 4.351 4.351 4.008 0.343 RESID 45 (E): CA 59.692 59.692 59.641 0.052 RESID 45 (E): CB 30.052 30.052 29.609 0.443 RESID 45 (E): H 7.878 7.878 8.949 -1.071 RESID 46 (E): N 118.207 118.207 118.674 -0.467 RESID 46 (E): HA 4.251 4.251 4.182 0.069 RESID 46 (E): CA 58.705 58.705 59.119 -0.414 RESID 46 (E): CB 27.062 27.062 29.494 -2.432 RESID 46 (E): H 10.784 10.784 8.605 2.179 RESID 47 (I): N 122.316 122.316 119.321 2.995 RESID 47 (I): HA 3.827 3.827 3.883 -0.056 RESID 47 (I): CA 61.180 61.180 62.154 -0.974 RESID 47 (I): CB 34.717 34.717 36.693 -1.976 RESID 47 (I): H 7.229 7.229 7.685 -0.456 RESID 48 (Y): N 122.269 122.269 122.037 0.232 RESID 48 (Y): HA 3.645 3.645 4.053 -0.408 RESID 48 (Y): CA 62.072 62.072 61.972 0.100 RESID 48 (Y): CB 39.049 39.049 38.126 0.923 RESID 48 (Y): H 8.124 8.124 8.312 -0.188 RESID 49 (Q): N 115.409 115.409 115.979 -0.570 RESID 49 (Q): HA 3.836 3.836 3.926 -0.090 RESID 49 (Q): CA 58.471 58.471 57.797 0.674 RESID 49 (Q): CB 28.183 28.183 28.420 -0.237 RESID 49 (Q): H 8.604 8.604 7.961 0.643 RESID 50 (R): N 120.065 120.065 116.302 3.763 RESID 50 (R): HA 3.989 3.989 4.228 -0.239 RESID 50 (R): CA 59.002 59.002 56.840 2.162 RESID 50 (R): CB 30.411 30.411 30.300 0.111 RESID 50 (R): H 7.165 7.165 7.487 -0.322 RESID 51 (I): N 120.716 120.716 118.312 2.404 RESID 51 (I): HA 3.617 3.617 4.065 -0.448 RESID 51 (I): CA 64.243 64.243 62.328 1.915 RESID 51 (I): CB 38.001 38.001 39.046 -1.045 RESID 51 (I): H 7.884 7.884 7.579 0.305 RESID 52 (Q): N 118.921 118.921 118.678 0.243 RESID 52 (Q): HA 3.807 3.807 4.061 -0.254 RESID 52 (Q): CA 57.372 57.372 55.614 1.758 RESID 52 (Q): CB 28.185 28.185 27.223 0.962 RESID 52 (Q): H 7.905 7.905 7.791 0.114 RESID 53 (A): N 120.638 120.638 121.209 -0.571 RESID 53 (A): HA 4.169 4.169 4.134 0.035 RESID 53 (A): CA 53.093 53.093 53.216 -0.123 RESID 53 (A): CB 18.574 18.574 18.945 -0.371 RESID 53 (A): H 7.601 7.601 8.021 -0.420 RESID 54 (G): N 105.799 105.799 103.993 1.806 RESID 54 (G): CA 45.517 45.517 45.011 0.506 RESID 54 (G): H 7.720 7.720 7.868 -0.148 RESID 55 (L): N 120.711 120.711 116.162 4.549 RESID 55 (L): HA 4.322 4.322 4.817 -0.495 RESID 55 (L): CA 55.256 55.256 55.155 0.101 RESID 55 (L): CB 42.263 42.263 42.824 -0.561 RESID 55 (L): H 7.687 7.687 7.576 0.111 RESID 56 (T): N 113.068 113.068 115.103 -2.035 RESID 56 (T): HA 4.245 4.245 3.873 0.372 RESID 56 (T): CA 61.383 61.383 63.707 -2.324 RESID 56 (T): CB 69.836 69.836 66.769 3.067 RESID 56 (T): H 7.746 7.746 7.961 -0.215 RESID 57 (A): N 127.221 127.221 120.936 6.285 RESID 57 (A): HA 4.491 4.491 4.555 -0.064 RESID 57 (A): CA 50.540 50.540 49.759 0.781 RESID 57 (A): CB 18.338 18.338 20.108 -1.770 RESID 57 (A): H 8.065 8.065 7.373 0.692 RESID 58 (P): HA 4.315 4.315 4.188 0.127 RESID 58 (P): CA 63.349 63.349 64.129 -0.780 RESID 58 (P): CB 31.930 31.930 32.169 -0.239 N HA C CA CB H RESID 3 (I): 6.380 0.679 ----- -1.025 -0.689 2.130 RESID 4 (L): -2.112 -0.008 ----- -1.915 1.729 0.675 RESID 5 (T): ----- 0.493 ----- -0.039 -2.500 ----- RESID 6 (R): 3.452 0.502 ----- -0.273 5.226 0.889 RESID 7 (K): 1.535 0.356 ----- -0.804 -0.773 0.792 RESID 8 (V): 0.383 -0.573 ----- 2.536 0.400 -0.533 RESID 9 (G): 1.492 ----- ----- -0.238 ----- 0.012 RESID 10 (E): 0.000 0.083 ----- 1.502 0.116 0.542 RESID 11 (S): -1.556 0.448 ----- 1.103 0.482 0.240 RESID 12 (I): 4.681 -0.170 ----- -0.165 -0.106 0.470 RESID 13 (N): 6.231 -0.028 ----- 0.831 -0.231 0.947 RESID 14 (I): 3.054 -0.037 ----- -0.046 -3.087 0.107 RESID 15 (G): 2.443 ----- ----- -0.248 ----- 0.445 RESID 16 (D): -0.560 0.214 ----- 1.235 0.964 0.388 RESID 17 (D): -4.271 -0.127 ----- 0.152 -1.432 0.286 RESID 18 (I): -1.566 -0.009 ----- 0.135 -2.450 -0.556 RESID 19 (T): 2.241 0.079 ----- -0.371 -0.815 0.179 RESID 20 (I): 1.812 0.032 ----- -0.490 -1.625 -0.176 RESID 21 (T): 2.391 -0.090 ----- 0.005 0.262 0.681 RESID 22 (I): -2.763 -0.152 ----- 0.237 -3.645 -0.374 RESID 23 (L): -0.620 0.319 ----- -0.222 0.482 0.695 RESID 24 (G): 0.557 ----- ----- 1.041 ----- -0.023 RESID 25 (V): 4.018 -0.165 ----- 2.736 0.544 0.144 RESID 26 (S): 5.055 0.063 ----- -1.753 -0.161 -0.340 RESID 27 (G): 6.186 ----- ----- 1.758 ----- 0.706 RESID 28 (Q): 1.046 0.081 ----- -1.491 0.960 0.249 RESID 29 (Q): -2.168 0.170 ----- 0.034 0.840 0.733 RESID 30 (V): 2.136 0.221 ----- -0.249 -0.334 0.735 RESID 31 (R): 2.662 -0.120 ----- 1.026 -0.520 -0.047 RESID 32 (I): 5.379 -0.363 ----- 0.461 -1.496 0.516 RESID 33 (G): 1.701 ----- ----- 0.891 ----- 0.292 RESID 34 (I): 5.198 0.008 ----- 0.639 -1.369 1.462 RESID 35 (N): 5.420 0.104 ----- -0.503 -0.612 0.256 RESID 36 (A): -2.128 -0.139 ----- -0.430 -0.965 0.085 RESID 37 (P): ----- -0.160 ----- 0.728 -0.025 ----- RESID 38 (K): 0.318 -0.462 ----- 1.382 0.120 0.076 RESID 39 (D): -4.712 -0.149 ----- -0.765 -1.266 -0.120 RESID 40 (V): 8.667 -0.546 ----- 2.222 -3.747 0.642 RESID 41 (A): 9.850 -0.465 ----- 0.773 -1.363 0.692 RESID 42 (V): 7.777 0.103 ----- -1.125 0.288 0.173 RESID 43 (H): -4.615 0.641 ----- -1.278 4.943 0.453 RESID 44 (R): 1.353 -0.440 ----- 2.623 ----- 0.334 RESID 45 (E): 4.297 0.343 ----- 0.052 0.443 -1.071 RESID 46 (E): -0.467 0.069 ----- -0.414 -2.432 2.179 RESID 47 (I): 2.995 -0.056 ----- -0.974 -1.976 -0.456 RESID 48 (Y): 0.232 -0.408 ----- 0.100 0.923 -0.188 RESID 49 (Q): -0.570 -0.090 ----- 0.674 -0.237 0.643 RESID 50 (R): 3.763 -0.239 ----- 2.162 0.111 -0.322 RESID 51 (I): 2.404 -0.448 ----- 1.915 -1.045 0.305 RESID 52 (Q): 0.243 -0.254 ----- 1.758 0.962 0.114 RESID 53 (A): -0.571 0.035 ----- -0.123 -0.371 -0.420 RESID 54 (G): 1.806 ----- ----- 0.506 ----- -0.148 RESID 55 (L): 4.549 -0.495 ----- 0.101 -0.561 0.111 RESID 56 (T): -2.035 0.372 ----- -2.324 3.067 -0.215 RESID 57 (A): 6.285 -0.064 ----- 0.781 -1.770 0.692 RESID 58 (P): ----- 0.127 ----- -0.780 -0.239 ----- DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 54 Average Difference: -1.835 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 62 Average Difference: 0.005 +/- 0.329 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: 1.158 ppm Count: 57 Average Difference: -0.247 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.730 ppm Count: 50 Average Difference: 0.311 +/- 1.719 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 54 Average Difference: -0.297 +/- 0.589 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.996 -2.179 RESID 2 (L): HA 4.481 4.481 4.855 -0.374 RESID 2 (L): CA 54.502 54.502 55.037 -0.535 RESID 2 (L): CB 42.410 42.410 42.562 -0.152 RESID 2 (L): H 8.411 8.411 8.548 -0.137 RESID 3 (I): N 130.687 130.687 124.640 6.047 RESID 3 (I): HA 4.979 4.979 4.322 0.657 RESID 3 (I): CA 60.021 60.021 61.069 -1.048 RESID 3 (I): CB 37.984 37.984 38.928 -0.944 RESID 3 (I): H 10.326 10.326 8.431 1.895 RESID 4 (L): N 123.391 123.391 124.401 -1.010 RESID 4 (L): HA 4.783 4.783 4.799 -0.016 RESID 4 (L): CA 52.591 52.591 53.850 -1.259 RESID 4 (L): CB 46.491 46.491 43.539 2.952 RESID 4 (L): H 8.793 8.793 8.129 0.664 RESID 5 (T): HA 5.491 5.491 4.680 0.811 RESID 5 (T): CA 61.148 61.148 61.670 -0.522 RESID 5 (T): CB 69.731 69.731 69.720 0.011 RESID 6 (R): N 125.087 125.087 121.987 3.100 RESID 6 (R): HA 4.965 4.965 4.490 0.475 RESID 6 (R): CA 55.121 55.121 55.943 -0.822 RESID 6 (R): CB 38.407 38.407 32.378 6.029 RESID 6 (R): H 9.367 9.367 8.334 1.033 RESID 7 (K): N 123.260 123.260 122.516 0.744 RESID 7 (K): HA 5.098 5.098 4.571 0.527 RESID 7 (K): CA 54.249 54.249 54.679 -0.430 RESID 7 (K): CB 34.255 34.255 34.331 -0.076 RESID 7 (K): H 9.406 9.406 8.475 0.931 RESID 8 (V): N 118.507 118.507 118.606 -0.099 RESID 8 (V): HA 3.307 3.307 3.991 -0.684 RESID 8 (V): CA 65.977 65.977 62.565 3.412 RESID 8 (V): CB 31.572 31.572 31.322 0.250 RESID 8 (V): H 7.764 7.764 8.257 -0.493 RESID 9 (G): N 116.023 116.023 114.770 1.253 RESID 9 (G): CA 44.575 44.575 44.998 -0.423 RESID 9 (G): H 9.238 9.238 9.300 -0.062 RESID 10 (E): N 119.392 119.392 119.764 -0.372 RESID 10 (E): HA 4.892 4.892 4.861 0.031 RESID 10 (E): CA 55.758 55.758 54.114 1.644 RESID 10 (E): CB 32.841 32.841 32.870 -0.029 RESID 10 (E): H 8.401 8.401 7.866 0.535 RESID 11 (S): N 112.280 112.280 113.166 -0.886 RESID 11 (S): HA 5.870 5.870 5.440 0.430 RESID 11 (S): CA 57.964 57.964 57.077 0.888 RESID 11 (S): CB 66.971 66.971 66.194 0.777 RESID 11 (S): H 8.618 8.618 8.330 0.288 RESID 12 (I): N 124.303 124.303 119.957 4.346 RESID 12 (I): HA 4.354 4.354 4.601 -0.247 RESID 12 (I): CA 59.981 59.981 59.202 0.779 RESID 12 (I): CB 42.755 42.755 42.474 0.282 RESID 12 (I): H 9.328 9.328 8.879 0.449 RESID 13 (N): N 126.189 126.189 120.254 5.935 RESID 13 (N): HA 5.017 5.017 5.254 -0.237 RESID 13 (N): CA 53.399 53.399 51.992 1.407 RESID 13 (N): CB 41.442 41.442 41.858 -0.416 RESID 13 (N): H 9.395 9.395 8.402 0.993 RESID 14 (I): N 123.998 123.998 120.534 3.464 RESID 14 (I): HA 4.445 4.445 4.384 0.061 RESID 14 (I): CA 60.539 60.539 60.831 -0.292 RESID 14 (I): CB 38.509 38.509 41.364 -2.855 RESID 14 (I): H 8.455 8.455 8.863 -0.408 RESID 15 (G): N 115.223 115.223 113.932 1.291 RESID 15 (G): CA 45.948 45.948 46.468 -0.520 RESID 15 (G): H 9.039 9.039 8.998 0.041 RESID 16 (D): N 120.438 120.438 113.903 6.535 RESID 16 (D): HA 4.912 4.912 4.269 0.643 RESID 16 (D): CA 55.306 55.306 55.120 0.186 RESID 16 (D): CB 42.366 42.366 39.405 2.961 RESID 16 (D): H 8.714 8.714 8.290 0.424 RESID 17 (D): N 115.581 115.581 115.456 0.125 RESID 17 (D): HA 4.728 4.728 4.801 -0.073 RESID 17 (D): CA 54.179 54.179 54.033 0.146 RESID 17 (D): CB 42.533 42.533 43.502 -0.969 RESID 17 (D): H 8.158 8.158 7.661 0.497 RESID 18 (I): N 118.645 118.645 119.820 -1.175 RESID 18 (I): HA 5.188 5.188 5.102 0.086 RESID 18 (I): CA 60.085 60.085 59.983 0.102 RESID 18 (I): CB 39.696 39.696 42.516 -2.820 RESID 18 (I): H 7.180 7.180 8.073 -0.893 RESID 19 (T): N 122.845 122.845 120.389 2.456 RESID 19 (T): HA 5.117 5.117 5.069 0.048 RESID 19 (T): CA 61.009 61.009 61.209 -0.200 RESID 19 (T): CB 71.661 71.661 72.332 -0.671 RESID 19 (T): H 8.970 8.970 8.759 0.211 RESID 20 (I): N 123.857 123.857 122.526 1.331 RESID 20 (I): HA 4.892 4.892 4.891 0.001 RESID 20 (I): CA 58.951 58.951 59.077 -0.126 RESID 20 (I): CB 40.338 40.338 41.431 -1.093 RESID 20 (I): H 8.954 8.954 9.121 -0.167 RESID 21 (T): N 123.681 123.681 121.874 1.807 RESID 21 (T): HA 4.840 4.840 4.926 -0.086 RESID 21 (T): CA 61.503 61.503 61.757 -0.254 RESID 21 (T): CB 71.965 71.965 70.977 0.988 RESID 21 (T): H 9.428 9.428 8.881 0.547 RESID 22 (I): N 125.758 125.758 128.826 -3.068 RESID 22 (I): HA 4.124 4.124 4.257 -0.133 RESID 22 (I): CA 59.258 59.258 58.942 0.316 RESID 22 (I): CB 33.924 33.924 37.607 -3.683 RESID 22 (I): H 8.131 8.131 8.326 -0.195 RESID 23 (L): N 129.382 129.382 128.690 0.692 RESID 23 (L): HA 4.519 4.519 4.277 0.242 RESID 23 (L): CA 55.574 55.574 56.094 -0.520 RESID 23 (L): CB 42.386 42.386 41.794 0.592 RESID 23 (L): H 8.893 8.893 8.234 0.659 RESID 24 (G): N 104.715 104.715 104.452 0.263 RESID 24 (G): CA 45.984 45.984 44.878 1.106 RESID 24 (G): H 7.559 7.559 7.535 0.024 RESID 25 (V): N 120.337 120.337 115.549 4.788 RESID 25 (V): HA 4.647 4.647 4.619 0.028 RESID 25 (V): CA 61.477 61.477 60.034 1.443 RESID 25 (V): CB 35.733 35.733 35.254 0.479 RESID 25 (V): H 8.431 8.431 8.157 0.274 RESID 26 (S): N 121.660 121.660 117.628 4.032 RESID 26 (S): HA 4.658 4.658 4.604 0.054 RESID 26 (S): CA 56.395 56.395 58.370 -1.975 RESID 26 (S): CB 63.731 63.731 63.921 -0.190 RESID 26 (S): H 8.614 8.614 8.988 -0.374 RESID 27 (G): N 118.321 118.321 113.016 5.305 RESID 27 (G): CA 47.462 47.462 45.700 1.762 RESID 27 (G): H 8.916 8.916 8.192 0.724 RESID 28 (Q): N 124.491 124.491 123.350 1.141 RESID 28 (Q): HA 4.318 4.318 4.232 0.086 RESID 28 (Q): CA 55.105 55.105 56.567 -1.462 RESID 28 (Q): CB 29.738 29.738 28.747 0.991 RESID 28 (Q): H 8.814 8.814 8.568 0.246 RESID 29 (Q): N 117.410 117.410 119.411 -2.001 RESID 29 (Q): HA 4.663 4.663 4.486 0.177 RESID 29 (Q): CA 55.384 55.384 55.223 0.161 RESID 29 (Q): CB 31.370 31.370 30.730 0.641 RESID 29 (Q): H 8.310 8.310 7.541 0.769 RESID 30 (V): N 123.844 123.844 122.657 1.187 RESID 30 (V): HA 4.550 4.550 4.315 0.235 RESID 30 (V): CA 60.630 60.630 60.791 -0.161 RESID 30 (V): CB 34.546 34.546 34.743 -0.197 RESID 30 (V): H 9.146 9.146 8.423 0.723 RESID 31 (R): N 128.326 128.326 127.259 1.067 RESID 31 (R): HA 4.651 4.651 4.701 -0.050 RESID 31 (R): CA 55.755 55.755 55.067 0.688 RESID 31 (R): CB 31.847 31.847 32.004 -0.157 RESID 31 (R): H 8.742 8.742 8.543 0.199 RESID 32 (I): N 127.673 127.673 122.640 5.033 RESID 32 (I): HA 4.633 4.633 4.930 -0.297 RESID 32 (I): CA 59.786 59.786 59.448 0.338 RESID 32 (I): CB 40.704 40.704 42.167 -1.464 RESID 32 (I): H 9.018 9.018 8.475 0.543 RESID 33 (G): N 112.593 112.593 111.479 1.114 RESID 33 (G): CA 44.712 44.712 43.673 1.039 RESID 33 (G): H 9.193 9.193 8.903 0.290 RESID 34 (I): N 125.160 125.160 120.008 5.152 RESID 34 (I): HA 4.803 4.803 4.836 -0.033 RESID 34 (I): CA 60.898 60.898 60.201 0.697 RESID 34 (I): CB 41.105 41.105 42.510 -1.405 RESID 34 (I): H 9.635 9.635 8.170 1.465 RESID 35 (N): N 129.265 129.265 123.848 5.417 RESID 35 (N): HA 5.090 5.090 4.981 0.109 RESID 35 (N): CA 52.111 52.111 52.555 -0.444 RESID 35 (N): CB 40.176 40.176 40.723 -0.547 RESID 35 (N): H 9.012 9.012 8.891 0.121 RESID 36 (A): N 125.567 125.567 127.646 -2.079 RESID 36 (A): HA 5.060 5.060 5.170 -0.110 RESID 36 (A): CA 49.329 49.329 49.513 -0.184 RESID 36 (A): CB 19.983 19.983 20.993 -1.010 RESID 36 (A): H 8.239 8.239 8.137 0.102 RESID 37 (P): HA 4.409 4.409 4.561 -0.152 RESID 37 (P): CA 62.901 62.901 62.292 0.609 RESID 37 (P): CB 32.399 32.399 32.791 -0.392 RESID 38 (K): N 121.055 121.055 121.487 -0.432 RESID 38 (K): HA 3.771 3.771 4.037 -0.266 RESID 38 (K): CA 58.837 58.837 57.841 0.996 RESID 38 (K): CB 31.852 31.852 31.939 -0.087 RESID 38 (K): H 8.559 8.559 8.700 -0.141 RESID 39 (D): N 113.847 113.847 118.148 -4.301 RESID 39 (D): HA 4.341 4.341 4.497 -0.156 RESID 39 (D): CA 54.031 54.031 55.699 -1.668 RESID 39 (D): CB 39.804 39.804 40.955 -1.151 RESID 39 (D): H 8.139 8.139 8.289 -0.150 RESID 40 (V): N 122.630 122.630 115.064 7.566 RESID 40 (V): HA 3.951 3.951 4.456 -0.505 RESID 40 (V): CA 61.918 61.918 59.677 2.241 RESID 40 (V): CB 31.881 31.881 34.918 -3.037 RESID 40 (V): H 8.009 8.009 7.594 0.415 RESID 41 (A): N 133.597 133.597 123.234 10.363 RESID 41 (A): HA 4.447 4.447 4.751 -0.304 RESID 41 (A): CA 52.249 52.249 50.925 1.324 RESID 41 (A): CB 19.087 19.087 20.113 -1.026 RESID 41 (A): H 8.876 8.876 8.224 0.652 RESID 42 (V): N 125.047 125.047 117.880 7.167 RESID 42 (V): HA 4.404 4.404 4.416 -0.012 RESID 42 (V): CA 60.587 60.587 61.167 -0.580 RESID 42 (V): CB 33.644 33.644 33.481 0.163 RESID 42 (V): H 7.805 7.805 7.877 -0.072 RESID 43 (H): N 118.998 118.998 122.853 -3.855 RESID 43 (H): HA 5.481 5.481 4.814 0.667 RESID 43 (H): CA 53.970 53.970 55.356 -1.386 RESID 43 (H): CB 37.457 37.457 32.257 5.200 RESID 43 (H): H 8.657 8.657 8.348 0.309 RESID 44 (R): N 122.532 122.532 121.539 0.993 RESID 44 (R): HA 3.929 3.929 4.302 -0.373 RESID 44 (R): CA 58.401 58.401 56.074 2.327 RESID 44 (R): H 8.949 8.949 8.716 0.233 RESID 45 (E): N 126.110 126.110 122.625 3.485 RESID 45 (E): HA 4.351 4.351 4.031 0.320 RESID 45 (E): CA 59.692 59.692 59.687 0.005 RESID 45 (E): CB 30.052 30.052 29.740 0.312 RESID 45 (E): H 7.878 7.878 8.928 -1.050 RESID 46 (E): N 118.207 118.207 118.292 -0.085 RESID 46 (E): HA 4.251 4.251 4.157 0.094 RESID 46 (E): CA 58.705 58.705 59.013 -0.308 RESID 46 (E): CB 27.062 27.062 29.375 -2.313 RESID 46 (E): H 10.784 10.784 8.608 2.176 RESID 47 (I): N 122.316 122.316 120.289 2.027 RESID 47 (I): HA 3.827 3.827 3.860 -0.033 RESID 47 (I): CA 61.180 61.180 63.037 -1.857 RESID 47 (I): CB 34.717 34.717 37.566 -2.849 RESID 47 (I): H 7.229 7.229 7.489 -0.260 RESID 48 (Y): N 122.269 122.269 121.695 0.574 RESID 48 (Y): HA 3.645 3.645 3.991 -0.346 RESID 48 (Y): CA 62.072 62.072 62.083 -0.011 RESID 48 (Y): CB 39.049 39.049 38.178 0.871 RESID 48 (Y): H 8.124 8.124 8.699 -0.575 RESID 49 (Q): N 115.409 115.409 116.515 -1.106 RESID 49 (Q): HA 3.836 3.836 3.977 -0.141 RESID 49 (Q): CA 58.471 58.471 58.026 0.445 RESID 49 (Q): CB 28.183 28.183 28.335 -0.152 RESID 49 (Q): H 8.604 8.604 7.996 0.608 RESID 50 (R): N 120.065 120.065 116.840 3.225 RESID 50 (R): HA 3.989 3.989 4.220 -0.231 RESID 50 (R): CA 59.002 59.002 57.107 1.895 RESID 50 (R): CB 30.411 30.411 30.255 0.156 RESID 50 (R): H 7.165 7.165 7.604 -0.439 RESID 51 (I): N 120.716 120.716 118.032 2.684 RESID 51 (I): HA 3.617 3.617 4.070 -0.453 RESID 51 (I): CA 64.243 64.243 62.455 1.788 RESID 51 (I): CB 38.001 38.001 39.068 -1.067 RESID 51 (I): H 7.884 7.884 7.527 0.357 RESID 52 (Q): N 118.921 118.921 118.743 0.178 RESID 52 (Q): HA 3.807 3.807 3.947 -0.140 RESID 52 (Q): CA 57.372 57.372 56.444 0.928 RESID 52 (Q): CB 28.185 28.185 27.274 0.911 RESID 52 (Q): H 7.905 7.905 7.851 0.054 RESID 53 (A): N 120.638 120.638 120.314 0.324 RESID 53 (A): HA 4.169 4.169 4.170 -0.001 RESID 53 (A): CA 53.093 53.093 52.836 0.257 RESID 53 (A): CB 18.574 18.574 18.818 -0.244 RESID 53 (A): H 7.601 7.601 7.730 -0.129 RESID 54 (G): N 105.799 105.799 104.325 1.474 RESID 54 (G): CA 45.517 45.517 44.947 0.570 RESID 54 (G): H 7.720 7.720 7.807 -0.087 RESID 55 (L): N 120.711 120.711 117.323 3.388 RESID 55 (L): HA 4.322 4.322 5.054 -0.732 RESID 55 (L): CA 55.256 55.256 53.729 1.527 RESID 55 (L): CB 42.263 42.263 43.173 -0.910 RESID 55 (L): H 7.687 7.687 7.990 -0.303 RESID 56 (T): N 113.068 113.068 107.520 5.548 RESID 56 (T): HA 4.245 4.245 4.426 -0.181 RESID 56 (T): CA 61.383 61.383 61.599 -0.216 RESID 56 (T): CB 69.836 69.836 69.427 0.409 RESID 56 (T): H 7.746 7.746 8.189 -0.443 RESID 57 (A): N 127.221 127.221 124.244 2.977 RESID 57 (A): HA 4.491 4.491 4.759 -0.268 RESID 57 (A): CA 50.540 50.540 50.590 -0.050 RESID 57 (A): CB 18.338 18.338 20.755 -2.417 RESID 57 (A): H 8.065 8.065 7.496 0.569 RESID 58 (P): HA 4.315 4.315 4.211 0.104 RESID 58 (P): CA 63.349 63.349 64.004 -0.655 RESID 58 (P): CB 31.930 31.930 32.192 -0.262 N HA C CA CB H RESID 3 (I): 6.047 0.657 ----- -1.048 -0.944 1.895 RESID 4 (L): -1.010 -0.016 ----- -1.259 2.952 0.664 RESID 5 (T): ----- 0.811 ----- -0.522 0.011 ----- RESID 6 (R): 3.100 0.475 ----- -0.822 6.029 1.033 RESID 7 (K): 0.744 0.527 ----- -0.430 -0.076 0.931 RESID 8 (V): -0.099 -0.684 ----- 3.412 0.250 -0.493 RESID 9 (G): 1.253 ----- ----- -0.423 ----- -0.062 RESID 10 (E): -0.372 0.031 ----- 1.644 -0.029 0.535 RESID 11 (S): -0.886 0.430 ----- 0.888 0.777 0.288 RESID 12 (I): 4.346 -0.247 ----- 0.779 0.282 0.449 RESID 13 (N): 5.935 -0.237 ----- 1.407 -0.416 0.993 RESID 14 (I): 3.464 0.061 ----- -0.292 -2.855 -0.408 RESID 15 (G): 1.291 ----- ----- -0.520 ----- 0.041 RESID 16 (D): 6.535 0.643 ----- 0.186 2.961 0.424 RESID 17 (D): 0.125 -0.073 ----- 0.146 -0.969 0.497 RESID 18 (I): -1.175 0.086 ----- 0.102 -2.820 -0.893 RESID 19 (T): 2.456 0.048 ----- -0.200 -0.671 0.211 RESID 20 (I): 1.331 0.001 ----- -0.126 -1.093 -0.167 RESID 21 (T): 1.807 -0.086 ----- -0.254 0.988 0.547 RESID 22 (I): -3.068 -0.133 ----- 0.316 -3.683 -0.195 RESID 23 (L): 0.692 0.242 ----- -0.520 0.592 0.659 RESID 24 (G): 0.263 ----- ----- 1.106 ----- 0.024 RESID 25 (V): 4.788 0.028 ----- 1.443 0.479 0.274 RESID 26 (S): 4.032 0.054 ----- -1.975 -0.190 -0.374 RESID 27 (G): 5.305 ----- ----- 1.762 ----- 0.724 RESID 28 (Q): 1.141 0.086 ----- -1.462 0.991 0.246 RESID 29 (Q): -2.001 0.177 ----- 0.161 0.641 0.769 RESID 30 (V): 1.187 0.235 ----- -0.161 -0.197 0.723 RESID 31 (R): 1.067 -0.050 ----- 0.688 -0.157 0.199 RESID 32 (I): 5.033 -0.297 ----- 0.338 -1.464 0.543 RESID 33 (G): 1.114 ----- ----- 1.039 ----- 0.290 RESID 34 (I): 5.152 -0.033 ----- 0.697 -1.405 1.465 RESID 35 (N): 5.417 0.109 ----- -0.444 -0.547 0.121 RESID 36 (A): -2.079 -0.110 ----- -0.184 -1.010 0.102 RESID 37 (P): ----- -0.152 ----- 0.609 -0.392 ----- RESID 38 (K): -0.432 -0.266 ----- 0.996 -0.087 -0.141 RESID 39 (D): -4.301 -0.156 ----- -1.668 -1.151 -0.150 RESID 40 (V): 7.566 -0.505 ----- 2.241 -3.037 0.415 RESID 41 (A): 10.363 -0.304 ----- 1.324 -1.026 0.652 RESID 42 (V): 7.167 -0.012 ----- -0.580 0.163 -0.072 RESID 43 (H): -3.855 0.667 ----- -1.386 5.200 0.309 RESID 44 (R): 0.993 -0.373 ----- 2.327 ----- 0.233 RESID 45 (E): 3.485 0.320 ----- 0.005 0.312 -1.050 RESID 46 (E): -0.085 0.094 ----- -0.308 -2.313 2.176 RESID 47 (I): 2.027 -0.033 ----- -1.857 -2.849 -0.260 RESID 48 (Y): 0.574 -0.346 ----- -0.011 0.871 -0.575 RESID 49 (Q): -1.106 -0.141 ----- 0.445 -0.152 0.608 RESID 50 (R): 3.225 -0.231 ----- 1.895 0.156 -0.439 RESID 51 (I): 2.684 -0.453 ----- 1.788 -1.067 0.357 RESID 52 (Q): 0.178 -0.140 ----- 0.928 0.911 0.054 RESID 53 (A): 0.324 -0.001 ----- 0.257 -0.244 -0.129 RESID 54 (G): 1.474 ----- ----- 0.570 ----- -0.087 RESID 55 (L): 3.388 -0.732 ----- 1.527 -0.910 -0.303 RESID 56 (T): 5.548 -0.181 ----- -0.216 0.409 -0.443 RESID 57 (A): 2.977 -0.268 ----- -0.050 -2.417 0.569 RESID 58 (P): ----- 0.104 ----- -0.655 -0.262 ----- DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 54 Average Difference: -1.906 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 62 Average Difference: -0.004 +/- 0.354 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: 1.116 ppm Count: 57 Average Difference: -0.230 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.781 ppm Count: 50 Average Difference: 0.192 +/- 1.788 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 54 Average Difference: -0.253 +/- 0.606 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.352 -1.535 RESID 2 (L): HA 4.481 4.481 4.809 -0.328 RESID 2 (L): CA 54.502 54.502 55.125 -0.623 RESID 2 (L): CB 42.410 42.410 42.462 -0.052 RESID 2 (L): H 8.411 8.411 8.486 -0.075 RESID 3 (I): N 130.687 130.687 124.874 5.813 RESID 3 (I): HA 4.979 4.979 4.405 0.574 RESID 3 (I): CA 60.021 60.021 61.256 -1.235 RESID 3 (I): CB 37.984 37.984 38.909 -0.925 RESID 3 (I): H 10.326 10.326 8.402 1.924 RESID 4 (L): N 123.391 123.391 123.768 -0.377 RESID 4 (L): HA 4.783 4.783 4.766 0.017 RESID 4 (L): CA 52.591 52.591 53.812 -1.222 RESID 4 (L): CB 46.491 46.491 43.445 3.046 RESID 4 (L): H 8.793 8.793 8.008 0.785 RESID 5 (T): HA 5.491 5.491 4.706 0.785 RESID 5 (T): CA 61.148 61.148 61.724 -0.577 RESID 5 (T): CB 69.731 69.731 70.252 -0.521 RESID 6 (R): N 125.087 125.087 121.205 3.882 RESID 6 (R): HA 4.965 4.965 4.544 0.421 RESID 6 (R): CA 55.121 55.121 55.224 -0.103 RESID 6 (R): CB 38.407 38.407 32.578 5.829 RESID 6 (R): H 9.367 9.367 8.429 0.938 RESID 7 (K): N 123.260 123.260 121.653 1.607 RESID 7 (K): HA 5.098 5.098 4.638 0.460 RESID 7 (K): CA 54.249 54.249 54.634 -0.385 RESID 7 (K): CB 34.255 34.255 34.331 -0.076 RESID 7 (K): H 9.406 9.406 8.322 1.084 RESID 8 (V): N 118.507 118.507 120.108 -1.601 RESID 8 (V): HA 3.307 3.307 3.925 -0.618 RESID 8 (V): CA 65.977 65.977 62.745 3.232 RESID 8 (V): CB 31.572 31.572 29.812 1.760 RESID 8 (V): H 7.764 7.764 8.489 -0.725 RESID 9 (G): N 116.023 116.023 116.587 -0.564 RESID 9 (G): CA 44.575 44.575 44.863 -0.288 RESID 9 (G): H 9.238 9.238 9.063 0.175 RESID 10 (E): N 119.392 119.392 121.325 -1.933 RESID 10 (E): HA 4.892 4.892 4.768 0.124 RESID 10 (E): CA 55.758 55.758 54.649 1.109 RESID 10 (E): CB 32.841 32.841 31.613 1.228 RESID 10 (E): H 8.401 8.401 8.246 0.155 RESID 11 (S): N 112.280 112.280 112.578 -0.298 RESID 11 (S): HA 5.870 5.870 5.340 0.530 RESID 11 (S): CA 57.964 57.964 57.127 0.837 RESID 11 (S): CB 66.971 66.971 66.253 0.718 RESID 11 (S): H 8.618 8.618 8.275 0.343 RESID 12 (I): N 124.303 124.303 119.240 5.063 RESID 12 (I): HA 4.354 4.354 4.492 -0.138 RESID 12 (I): CA 59.981 59.981 60.224 -0.242 RESID 12 (I): CB 42.755 42.755 42.867 -0.112 RESID 12 (I): H 9.328 9.328 8.831 0.497 RESID 13 (N): N 126.189 126.189 119.968 6.221 RESID 13 (N): HA 5.017 5.017 5.342 -0.325 RESID 13 (N): CA 53.399 53.399 52.207 1.192 RESID 13 (N): CB 41.442 41.442 41.884 -0.442 RESID 13 (N): H 9.395 9.395 8.391 1.004 RESID 14 (I): N 123.998 123.998 120.451 3.547 RESID 14 (I): HA 4.445 4.445 4.396 0.049 RESID 14 (I): CA 60.539 60.539 60.745 -0.205 RESID 14 (I): CB 38.509 38.509 41.459 -2.950 RESID 14 (I): H 8.455 8.455 8.903 -0.448 RESID 15 (G): N 115.223 115.223 113.309 1.914 RESID 15 (G): CA 45.948 45.948 46.451 -0.503 RESID 15 (G): H 9.039 9.039 8.912 0.127 RESID 16 (D): N 120.438 120.438 114.822 5.616 RESID 16 (D): HA 4.912 4.912 4.207 0.705 RESID 16 (D): CA 55.306 55.306 55.604 -0.298 RESID 16 (D): CB 42.366 42.366 39.466 2.900 RESID 16 (D): H 8.714 8.714 8.476 0.238 RESID 17 (D): N 115.581 115.581 116.016 -0.435 RESID 17 (D): HA 4.728 4.728 4.800 -0.072 RESID 17 (D): CA 54.179 54.179 54.168 0.011 RESID 17 (D): CB 42.533 42.533 43.630 -1.097 RESID 17 (D): H 8.158 8.158 7.808 0.350 RESID 18 (I): N 118.645 118.645 119.905 -1.260 RESID 18 (I): HA 5.188 5.188 5.058 0.130 RESID 18 (I): CA 60.085 60.085 60.267 -0.182 RESID 18 (I): CB 39.696 39.696 42.366 -2.670 RESID 18 (I): H 7.180 7.180 8.118 -0.938 RESID 19 (T): N 122.845 122.845 121.592 1.253 RESID 19 (T): HA 5.117 5.117 5.050 0.067 RESID 19 (T): CA 61.009 61.009 61.522 -0.513 RESID 19 (T): CB 71.661 71.661 72.108 -0.447 RESID 19 (T): H 8.970 8.970 8.800 0.170 RESID 20 (I): N 123.857 123.857 122.686 1.171 RESID 20 (I): HA 4.892 4.892 4.995 -0.103 RESID 20 (I): CA 58.951 58.951 59.164 -0.213 RESID 20 (I): CB 40.338 40.338 41.830 -1.492 RESID 20 (I): H 8.954 8.954 9.065 -0.111 RESID 21 (T): N 123.681 123.681 120.774 2.907 RESID 21 (T): HA 4.840 4.840 4.870 -0.030 RESID 21 (T): CA 61.503 61.503 61.905 -0.402 RESID 21 (T): CB 71.965 71.965 71.439 0.526 RESID 21 (T): H 9.428 9.428 8.743 0.685 RESID 22 (I): N 125.758 125.758 128.444 -2.686 RESID 22 (I): HA 4.124 4.124 4.239 -0.115 RESID 22 (I): CA 59.258 59.258 59.274 -0.016 RESID 22 (I): CB 33.924 33.924 37.746 -3.822 RESID 22 (I): H 8.131 8.131 8.302 -0.171 RESID 23 (L): N 129.382 129.382 129.545 -0.163 RESID 23 (L): HA 4.519 4.519 4.174 0.345 RESID 23 (L): CA 55.574 55.574 55.764 -0.190 RESID 23 (L): CB 42.386 42.386 41.856 0.530 RESID 23 (L): H 8.893 8.893 8.206 0.687 RESID 24 (G): N 104.715 104.715 104.576 0.139 RESID 24 (G): CA 45.984 45.984 44.924 1.060 RESID 24 (G): H 7.559 7.559 7.527 0.032 RESID 25 (V): N 120.337 120.337 118.687 1.650 RESID 25 (V): HA 4.647 4.647 4.750 -0.103 RESID 25 (V): CA 61.477 61.477 59.580 1.897 RESID 25 (V): CB 35.733 35.733 34.741 0.992 RESID 25 (V): H 8.431 8.431 8.323 0.108 RESID 26 (S): N 121.660 121.660 122.028 -0.368 RESID 26 (S): HA 4.658 4.658 4.632 0.026 RESID 26 (S): CA 56.395 56.395 58.057 -1.662 RESID 26 (S): CB 63.731 63.731 64.121 -0.390 RESID 26 (S): H 8.614 8.614 8.991 -0.377 RESID 27 (G): N 118.321 118.321 112.834 5.487 RESID 27 (G): CA 47.462 47.462 45.747 1.715 RESID 27 (G): H 8.916 8.916 8.255 0.661 RESID 28 (Q): N 124.491 124.491 123.565 0.926 RESID 28 (Q): HA 4.318 4.318 4.223 0.095 RESID 28 (Q): CA 55.105 55.105 56.736 -1.631 RESID 28 (Q): CB 29.738 29.738 28.875 0.864 RESID 28 (Q): H 8.814 8.814 8.550 0.264 RESID 29 (Q): N 117.410 117.410 119.797 -2.387 RESID 29 (Q): HA 4.663 4.663 4.357 0.306 RESID 29 (Q): CA 55.384 55.384 55.961 -0.577 RESID 29 (Q): CB 31.370 31.370 30.014 1.357 RESID 29 (Q): H 8.310 8.310 7.594 0.716 RESID 30 (V): N 123.844 123.844 122.364 1.480 RESID 30 (V): HA 4.550 4.550 4.420 0.130 RESID 30 (V): CA 60.630 60.630 61.615 -0.985 RESID 30 (V): CB 34.546 34.546 33.697 0.849 RESID 30 (V): H 9.146 9.146 8.337 0.809 RESID 31 (R): N 128.326 128.326 128.544 -0.218 RESID 31 (R): HA 4.651 4.651 4.618 0.033 RESID 31 (R): CA 55.755 55.755 55.529 0.226 RESID 31 (R): CB 31.847 31.847 31.628 0.219 RESID 31 (R): H 8.742 8.742 8.100 0.642 RESID 32 (I): N 127.673 127.673 122.281 5.392 RESID 32 (I): HA 4.633 4.633 4.919 -0.286 RESID 32 (I): CA 59.786 59.786 59.428 0.358 RESID 32 (I): CB 40.704 40.704 42.226 -1.522 RESID 32 (I): H 9.018 9.018 8.375 0.643 RESID 33 (G): N 112.593 112.593 111.077 1.516 RESID 33 (G): CA 44.712 44.712 43.784 0.928 RESID 33 (G): H 9.193 9.193 8.843 0.350 RESID 34 (I): N 125.160 125.160 119.948 5.212 RESID 34 (I): HA 4.803 4.803 4.825 -0.022 RESID 34 (I): CA 60.898 60.898 60.193 0.705 RESID 34 (I): CB 41.105 41.105 42.449 -1.344 RESID 34 (I): H 9.635 9.635 8.180 1.455 RESID 35 (N): N 129.265 129.265 123.860 5.405 RESID 35 (N): HA 5.090 5.090 4.978 0.112 RESID 35 (N): CA 52.111 52.111 52.636 -0.525 RESID 35 (N): CB 40.176 40.176 40.849 -0.673 RESID 35 (N): H 9.012 9.012 8.880 0.132 RESID 36 (A): N 125.567 125.567 127.861 -2.294 RESID 36 (A): HA 5.060 5.060 5.200 -0.140 RESID 36 (A): CA 49.329 49.329 49.547 -0.218 RESID 36 (A): CB 19.983 19.983 21.249 -1.266 RESID 36 (A): H 8.239 8.239 8.246 -0.007 RESID 37 (P): HA 4.409 4.409 4.614 -0.205 RESID 37 (P): CA 62.901 62.901 62.211 0.691 RESID 37 (P): CB 32.399 32.399 32.663 -0.264 RESID 38 (K): N 121.055 121.055 120.907 0.148 RESID 38 (K): HA 3.771 3.771 4.148 -0.377 RESID 38 (K): CA 58.837 58.837 57.670 1.167 RESID 38 (K): CB 31.852 31.852 31.735 0.117 RESID 38 (K): H 8.559 8.559 8.588 -0.029 RESID 39 (D): N 113.847 113.847 118.984 -5.137 RESID 39 (D): HA 4.341 4.341 4.479 -0.138 RESID 39 (D): CA 54.031 54.031 55.213 -1.182 RESID 39 (D): CB 39.804 39.804 40.891 -1.087 RESID 39 (D): H 8.139 8.139 8.416 -0.277 RESID 40 (V): N 122.630 122.630 114.687 7.943 RESID 40 (V): HA 3.951 3.951 4.446 -0.495 RESID 40 (V): CA 61.918 61.918 59.715 2.203 RESID 40 (V): CB 31.881 31.881 35.137 -3.256 RESID 40 (V): H 8.009 8.009 7.502 0.507 RESID 41 (A): N 133.597 133.597 125.173 8.424 RESID 41 (A): HA 4.447 4.447 4.913 -0.466 RESID 41 (A): CA 52.249 52.249 51.195 1.054 RESID 41 (A): CB 19.087 19.087 20.075 -0.988 RESID 41 (A): H 8.876 8.876 8.252 0.624 RESID 42 (V): N 125.047 125.047 118.792 6.255 RESID 42 (V): HA 4.404 4.404 4.304 0.100 RESID 42 (V): CA 60.587 60.587 61.164 -0.577 RESID 42 (V): CB 33.644 33.644 33.555 0.089 RESID 42 (V): H 7.805 7.805 7.837 -0.032 RESID 43 (H): N 118.998 118.998 122.593 -3.595 RESID 43 (H): HA 5.481 5.481 4.856 0.625 RESID 43 (H): CA 53.970 53.970 55.332 -1.362 RESID 43 (H): CB 37.457 37.457 32.109 5.348 RESID 43 (H): H 8.657 8.657 8.267 0.390 RESID 44 (R): N 122.532 122.532 122.341 0.191 RESID 44 (R): HA 3.929 3.929 4.242 -0.313 RESID 44 (R): CA 58.401 58.401 56.452 1.949 RESID 44 (R): H 8.949 8.949 8.646 0.303 RESID 45 (E): N 126.110 126.110 124.960 1.150 RESID 45 (E): HA 4.351 4.351 4.069 0.282 RESID 45 (E): CA 59.692 59.692 59.613 0.079 RESID 45 (E): CB 30.052 30.052 29.626 0.426 RESID 45 (E): H 7.878 7.878 9.073 -1.196 RESID 46 (E): N 118.207 118.207 118.862 -0.655 RESID 46 (E): HA 4.251 4.251 4.136 0.115 RESID 46 (E): CA 58.705 58.705 59.272 -0.567 RESID 46 (E): CB 27.062 27.062 29.030 -1.968 RESID 46 (E): H 10.784 10.784 8.808 1.976 RESID 47 (I): N 122.316 122.316 119.798 2.518 RESID 47 (I): HA 3.827 3.827 3.897 -0.070 RESID 47 (I): CA 61.180 61.180 61.992 -0.812 RESID 47 (I): CB 34.717 34.717 36.846 -2.128 RESID 47 (I): H 7.229 7.229 7.601 -0.372 RESID 48 (Y): N 122.269 122.269 121.962 0.307 RESID 48 (Y): HA 3.645 3.645 4.065 -0.420 RESID 48 (Y): CA 62.072 62.072 61.769 0.303 RESID 48 (Y): CB 39.049 39.049 38.190 0.859 RESID 48 (Y): H 8.124 8.124 8.424 -0.300 RESID 49 (Q): N 115.409 115.409 115.953 -0.544 RESID 49 (Q): HA 3.836 3.836 3.966 -0.130 RESID 49 (Q): CA 58.471 58.471 58.177 0.294 RESID 49 (Q): CB 28.183 28.183 28.470 -0.287 RESID 49 (Q): H 8.604 8.604 7.819 0.785 RESID 50 (R): N 120.065 120.065 116.758 3.307 RESID 50 (R): HA 3.989 3.989 4.173 -0.184 RESID 50 (R): CA 59.002 59.002 57.315 1.687 RESID 50 (R): CB 30.411 30.411 30.094 0.317 RESID 50 (R): H 7.165 7.165 7.460 -0.295 RESID 51 (I): N 120.716 120.716 117.863 2.853 RESID 51 (I): HA 3.617 3.617 4.067 -0.450 RESID 51 (I): CA 64.243 64.243 62.439 1.804 RESID 51 (I): CB 38.001 38.001 39.027 -1.026 RESID 51 (I): H 7.884 7.884 7.538 0.346 RESID 52 (Q): N 118.921 118.921 118.624 0.297 RESID 52 (Q): HA 3.807 3.807 3.959 -0.152 RESID 52 (Q): CA 57.372 57.372 56.269 1.103 RESID 52 (Q): CB 28.185 28.185 27.107 1.078 RESID 52 (Q): H 7.905 7.905 7.956 -0.051 RESID 53 (A): N 120.638 120.638 120.342 0.296 RESID 53 (A): HA 4.169 4.169 4.172 -0.003 RESID 53 (A): CA 53.093 53.093 52.840 0.253 RESID 53 (A): CB 18.574 18.574 18.836 -0.262 RESID 53 (A): H 7.601 7.601 7.728 -0.127 RESID 54 (G): N 105.799 105.799 104.379 1.420 RESID 54 (G): CA 45.517 45.517 44.928 0.589 RESID 54 (G): H 7.720 7.720 7.800 -0.080 RESID 55 (L): N 120.711 120.711 117.748 2.963 RESID 55 (L): HA 4.322 4.322 5.051 -0.729 RESID 55 (L): CA 55.256 55.256 53.616 1.640 RESID 55 (L): CB 42.263 42.263 43.019 -0.756 RESID 55 (L): H 7.687 7.687 7.983 -0.296 RESID 56 (T): N 113.068 113.068 108.350 4.718 RESID 56 (T): HA 4.245 4.245 4.464 -0.219 RESID 56 (T): CA 61.383 61.383 62.281 -0.898 RESID 56 (T): CB 69.836 69.836 69.262 0.574 RESID 56 (T): H 7.746 7.746 8.130 -0.384 RESID 57 (A): N 127.221 127.221 123.601 3.620 RESID 57 (A): HA 4.491 4.491 4.631 -0.140 RESID 57 (A): CA 50.540 50.540 50.489 0.051 RESID 57 (A): CB 18.338 18.338 20.041 -1.703 RESID 57 (A): H 8.065 8.065 7.544 0.521 RESID 58 (P): HA 4.315 4.315 4.392 -0.077 RESID 58 (P): CA 63.349 63.349 62.283 1.066 RESID 58 (P): CB 31.930 31.930 32.455 -0.525 N HA C CA CB H RESID 3 (I): 5.813 0.574 ----- -1.235 -0.925 1.924 RESID 4 (L): -0.377 0.017 ----- -1.222 3.046 0.785 RESID 5 (T): ----- 0.785 ----- -0.577 -0.521 ----- RESID 6 (R): 3.882 0.421 ----- -0.103 5.829 0.938 RESID 7 (K): 1.607 0.460 ----- -0.385 -0.076 1.084 RESID 8 (V): -1.601 -0.618 ----- 3.232 1.760 -0.725 RESID 9 (G): -0.564 ----- ----- -0.288 ----- 0.175 RESID 10 (E): -1.933 0.124 ----- 1.109 1.228 0.155 RESID 11 (S): -0.298 0.530 ----- 0.837 0.718 0.343 RESID 12 (I): 5.063 -0.138 ----- -0.242 -0.112 0.497 RESID 13 (N): 6.221 -0.325 ----- 1.192 -0.442 1.004 RESID 14 (I): 3.547 0.049 ----- -0.205 -2.950 -0.448 RESID 15 (G): 1.914 ----- ----- -0.503 ----- 0.127 RESID 16 (D): 5.616 0.705 ----- -0.298 2.900 0.238 RESID 17 (D): -0.435 -0.072 ----- 0.011 -1.097 0.350 RESID 18 (I): -1.260 0.130 ----- -0.182 -2.670 -0.938 RESID 19 (T): 1.253 0.067 ----- -0.513 -0.447 0.170 RESID 20 (I): 1.171 -0.103 ----- -0.213 -1.492 -0.111 RESID 21 (T): 2.907 -0.030 ----- -0.402 0.526 0.685 RESID 22 (I): -2.686 -0.115 ----- -0.016 -3.822 -0.171 RESID 23 (L): -0.163 0.345 ----- -0.190 0.530 0.687 RESID 24 (G): 0.139 ----- ----- 1.060 ----- 0.032 RESID 25 (V): 1.650 -0.103 ----- 1.897 0.992 0.108 RESID 26 (S): -0.368 0.026 ----- -1.662 -0.390 -0.377 RESID 27 (G): 5.487 ----- ----- 1.715 ----- 0.661 RESID 28 (Q): 0.926 0.095 ----- -1.631 0.864 0.264 RESID 29 (Q): -2.387 0.306 ----- -0.577 1.357 0.716 RESID 30 (V): 1.480 0.130 ----- -0.985 0.849 0.809 RESID 31 (R): -0.218 0.033 ----- 0.226 0.219 0.642 RESID 32 (I): 5.392 -0.286 ----- 0.358 -1.522 0.643 RESID 33 (G): 1.516 ----- ----- 0.928 ----- 0.350 RESID 34 (I): 5.212 -0.022 ----- 0.705 -1.344 1.455 RESID 35 (N): 5.405 0.112 ----- -0.525 -0.673 0.132 RESID 36 (A): -2.294 -0.140 ----- -0.218 -1.266 -0.007 RESID 37 (P): ----- -0.205 ----- 0.691 -0.264 ----- RESID 38 (K): 0.148 -0.377 ----- 1.167 0.117 -0.029 RESID 39 (D): -5.137 -0.138 ----- -1.182 -1.087 -0.277 RESID 40 (V): 7.943 -0.495 ----- 2.203 -3.256 0.507 RESID 41 (A): 8.424 -0.466 ----- 1.054 -0.988 0.624 RESID 42 (V): 6.255 0.100 ----- -0.577 0.089 -0.032 RESID 43 (H): -3.595 0.625 ----- -1.362 5.348 0.390 RESID 44 (R): 0.191 -0.313 ----- 1.949 ----- 0.303 RESID 45 (E): 1.150 0.282 ----- 0.079 0.426 -1.196 RESID 46 (E): -0.655 0.115 ----- -0.567 -1.968 1.976 RESID 47 (I): 2.518 -0.070 ----- -0.812 -2.128 -0.372 RESID 48 (Y): 0.307 -0.420 ----- 0.303 0.859 -0.300 RESID 49 (Q): -0.544 -0.130 ----- 0.294 -0.287 0.785 RESID 50 (R): 3.307 -0.184 ----- 1.687 0.317 -0.295 RESID 51 (I): 2.853 -0.450 ----- 1.804 -1.026 0.346 RESID 52 (Q): 0.297 -0.152 ----- 1.103 1.078 -0.051 RESID 53 (A): 0.296 -0.003 ----- 0.253 -0.262 -0.127 RESID 54 (G): 1.420 ----- ----- 0.589 ----- -0.080 RESID 55 (L): 2.963 -0.729 ----- 1.640 -0.756 -0.296 RESID 56 (T): 4.718 -0.219 ----- -0.898 0.574 -0.384 RESID 57 (A): 3.620 -0.140 ----- 0.051 -1.703 0.521 RESID 58 (P): ----- -0.077 ----- 1.066 -0.525 ----- DATA CS_STAT_INFO N RMS: 3.373 ppm Count: 54 Average Difference: -1.603 +/- 2.996 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 62 Average Difference: 0.001 +/- 0.350 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: 1.057 ppm Count: 57 Average Difference: -0.193 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.793 ppm Count: 50 Average Difference: 0.089 +/- 1.809 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 54 Average Difference: -0.262 +/- 0.610 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 124.817 0.000 RESID 2 (L): HA 4.481 4.481 4.854 -0.373 RESID 2 (L): CA 54.502 54.502 54.493 0.009 RESID 2 (L): CB 42.410 42.410 43.224 -0.814 RESID 2 (L): H 8.411 8.411 8.544 -0.133 RESID 3 (I): N 130.687 130.687 124.701 5.986 RESID 3 (I): HA 4.979 4.979 4.323 0.656 RESID 3 (I): CA 60.021 60.021 60.958 -0.937 RESID 3 (I): CB 37.984 37.984 38.786 -0.802 RESID 3 (I): H 10.326 10.326 8.275 2.051 RESID 4 (L): N 123.391 123.391 123.984 -0.593 RESID 4 (L): HA 4.783 4.783 4.761 0.022 RESID 4 (L): CA 52.591 52.591 53.850 -1.259 RESID 4 (L): CB 46.491 46.491 43.454 3.037 RESID 4 (L): H 8.793 8.793 8.057 0.736 RESID 5 (T): HA 5.491 5.491 4.657 0.834 RESID 5 (T): CA 61.148 61.148 61.723 -0.575 RESID 5 (T): CB 69.731 69.731 70.109 -0.378 RESID 6 (R): N 125.087 125.087 120.914 4.173 RESID 6 (R): HA 4.965 4.965 4.653 0.312 RESID 6 (R): CA 55.121 55.121 55.038 0.083 RESID 6 (R): CB 38.407 38.407 33.322 5.085 RESID 6 (R): H 9.367 9.367 8.366 1.001 RESID 7 (K): N 123.260 123.260 121.510 1.750 RESID 7 (K): HA 5.098 5.098 4.614 0.484 RESID 7 (K): CA 54.249 54.249 55.088 -0.839 RESID 7 (K): CB 34.255 34.255 35.108 -0.852 RESID 7 (K): H 9.406 9.406 9.012 0.394 RESID 8 (V): N 118.507 118.507 118.894 -0.387 RESID 8 (V): HA 3.307 3.307 3.903 -0.596 RESID 8 (V): CA 65.977 65.977 63.257 2.720 RESID 8 (V): CB 31.572 31.572 30.138 1.434 RESID 8 (V): H 7.764 7.764 8.339 -0.575 RESID 9 (G): N 116.023 116.023 116.278 -0.255 RESID 9 (G): CA 44.575 44.575 44.841 -0.266 RESID 9 (G): H 9.238 9.238 9.181 0.057 RESID 10 (E): N 119.392 119.392 119.632 -0.240 RESID 10 (E): HA 4.892 4.892 4.789 0.103 RESID 10 (E): CA 55.758 55.758 54.299 1.459 RESID 10 (E): CB 32.841 32.841 32.926 -0.085 RESID 10 (E): H 8.401 8.401 7.955 0.446 RESID 11 (S): N 112.280 112.280 113.390 -1.110 RESID 11 (S): HA 5.870 5.870 5.335 0.535 RESID 11 (S): CA 57.964 57.964 57.004 0.960 RESID 11 (S): CB 66.971 66.971 66.084 0.887 RESID 11 (S): H 8.618 8.618 8.358 0.260 RESID 12 (I): N 124.303 124.303 119.796 4.507 RESID 12 (I): HA 4.354 4.354 4.500 -0.146 RESID 12 (I): CA 59.981 59.981 59.327 0.654 RESID 12 (I): CB 42.755 42.755 42.721 0.034 RESID 12 (I): H 9.328 9.328 8.897 0.431 RESID 13 (N): N 126.189 126.189 120.443 5.746 RESID 13 (N): HA 5.017 5.017 5.046 -0.029 RESID 13 (N): CA 53.399 53.399 52.560 0.838 RESID 13 (N): CB 41.442 41.442 41.970 -0.528 RESID 13 (N): H 9.395 9.395 8.479 0.916 RESID 14 (I): N 123.998 123.998 120.832 3.166 RESID 14 (I): HA 4.445 4.445 4.473 -0.028 RESID 14 (I): CA 60.539 60.539 60.622 -0.083 RESID 14 (I): CB 38.509 38.509 41.553 -3.045 RESID 14 (I): H 8.455 8.455 8.486 -0.031 RESID 15 (G): N 115.223 115.223 113.189 2.034 RESID 15 (G): CA 45.948 45.948 46.255 -0.307 RESID 15 (G): H 9.039 9.039 8.602 0.437 RESID 16 (D): N 120.438 120.438 121.035 -0.597 RESID 16 (D): HA 4.912 4.912 4.694 0.218 RESID 16 (D): CA 55.306 55.306 54.080 1.226 RESID 16 (D): CB 42.366 42.366 41.422 0.944 RESID 16 (D): H 8.714 8.714 8.333 0.381 RESID 17 (D): N 115.581 115.581 119.870 -4.289 RESID 17 (D): HA 4.728 4.728 4.859 -0.131 RESID 17 (D): CA 54.179 54.179 54.013 0.166 RESID 17 (D): CB 42.533 42.533 43.987 -1.454 RESID 17 (D): H 8.158 8.158 7.867 0.291 RESID 18 (I): N 118.645 118.645 120.013 -1.368 RESID 18 (I): HA 5.188 5.188 5.064 0.124 RESID 18 (I): CA 60.085 60.085 60.369 -0.284 RESID 18 (I): CB 39.696 39.696 42.176 -2.480 RESID 18 (I): H 7.180 7.180 7.666 -0.486 RESID 19 (T): N 122.845 122.845 120.987 1.858 RESID 19 (T): HA 5.117 5.117 4.999 0.118 RESID 19 (T): CA 61.009 61.009 61.667 -0.658 RESID 19 (T): CB 71.661 71.661 72.424 -0.763 RESID 19 (T): H 8.970 8.970 8.805 0.165 RESID 20 (I): N 123.857 123.857 122.109 1.748 RESID 20 (I): HA 4.892 4.892 4.875 0.017 RESID 20 (I): CA 58.951 58.951 59.275 -0.324 RESID 20 (I): CB 40.338 40.338 41.968 -1.629 RESID 20 (I): H 8.954 8.954 9.124 -0.170 RESID 21 (T): N 123.681 123.681 119.551 4.130 RESID 21 (T): HA 4.840 4.840 4.934 -0.094 RESID 21 (T): CA 61.503 61.503 61.813 -0.310 RESID 21 (T): CB 71.965 71.965 72.319 -0.353 RESID 21 (T): H 9.428 9.428 8.818 0.610 RESID 22 (I): N 125.758 125.758 125.957 -0.199 RESID 22 (I): HA 4.124 4.124 4.582 -0.458 RESID 22 (I): CA 59.258 59.258 58.347 0.910 RESID 22 (I): CB 33.924 33.924 38.220 -4.296 RESID 22 (I): H 8.131 8.131 8.467 -0.336 RESID 23 (L): N 129.382 129.382 129.382 0.000 RESID 23 (L): HA 4.519 4.519 4.212 0.307 RESID 23 (L): CA 55.574 55.574 55.862 -0.288 RESID 23 (L): CB 42.386 42.386 41.897 0.489 RESID 23 (L): H 8.893 8.893 8.209 0.684 RESID 24 (G): N 104.715 104.715 104.840 -0.125 RESID 24 (G): CA 45.984 45.984 45.116 0.868 RESID 24 (G): H 7.559 7.559 7.483 0.076 RESID 25 (V): N 120.337 120.337 118.751 1.586 RESID 25 (V): HA 4.647 4.647 4.537 0.110 RESID 25 (V): CA 61.477 61.477 60.912 0.565 RESID 25 (V): CB 35.733 35.733 35.309 0.424 RESID 25 (V): H 8.431 8.431 8.276 0.155 RESID 26 (S): N 121.660 121.660 124.338 -2.678 RESID 26 (S): HA 4.658 4.658 4.747 -0.089 RESID 26 (S): CA 56.395 56.395 58.126 -1.731 RESID 26 (S): CB 63.731 63.731 63.702 0.029 RESID 26 (S): H 8.614 8.614 9.068 -0.454 RESID 27 (G): N 118.321 118.321 112.456 5.865 RESID 27 (G): CA 47.462 47.462 45.967 1.495 RESID 27 (G): H 8.916 8.916 8.394 0.522 RESID 28 (Q): N 124.491 124.491 122.898 1.593 RESID 28 (Q): HA 4.318 4.318 4.239 0.079 RESID 28 (Q): CA 55.105 55.105 56.599 -1.494 RESID 28 (Q): CB 29.738 29.738 28.765 0.973 RESID 28 (Q): H 8.814 8.814 8.586 0.228 RESID 29 (Q): N 117.410 117.410 119.224 -1.814 RESID 29 (Q): HA 4.663 4.663 4.404 0.259 RESID 29 (Q): CA 55.384 55.384 55.694 -0.310 RESID 29 (Q): CB 31.370 31.370 30.397 0.973 RESID 29 (Q): H 8.310 8.310 7.577 0.733 RESID 30 (V): N 123.844 123.844 122.122 1.722 RESID 30 (V): HA 4.550 4.550 4.378 0.172 RESID 30 (V): CA 60.630 60.630 60.935 -0.305 RESID 30 (V): CB 34.546 34.546 34.866 -0.320 RESID 30 (V): H 9.146 9.146 8.326 0.820 RESID 31 (R): N 128.326 128.326 127.561 0.765 RESID 31 (R): HA 4.651 4.651 4.675 -0.024 RESID 31 (R): CA 55.755 55.755 55.087 0.669 RESID 31 (R): CB 31.847 31.847 31.967 -0.120 RESID 31 (R): H 8.742 8.742 8.180 0.562 RESID 32 (I): N 127.673 127.673 122.899 4.774 RESID 32 (I): HA 4.633 4.633 4.780 -0.147 RESID 32 (I): CA 59.786 59.786 59.464 0.322 RESID 32 (I): CB 40.704 40.704 41.945 -1.241 RESID 32 (I): H 9.018 9.018 8.480 0.538 RESID 33 (G): N 112.593 112.593 111.524 1.069 RESID 33 (G): CA 44.712 44.712 43.745 0.967 RESID 33 (G): H 9.193 9.193 8.888 0.305 RESID 34 (I): N 125.160 125.160 120.422 4.738 RESID 34 (I): HA 4.803 4.803 4.661 0.142 RESID 34 (I): CA 60.898 60.898 60.434 0.464 RESID 34 (I): CB 41.105 41.105 42.474 -1.369 RESID 34 (I): H 9.635 9.635 8.186 1.449 RESID 35 (N): N 129.265 129.265 124.153 5.112 RESID 35 (N): HA 5.090 5.090 4.973 0.117 RESID 35 (N): CA 52.111 52.111 52.895 -0.784 RESID 35 (N): CB 40.176 40.176 40.845 -0.669 RESID 35 (N): H 9.012 9.012 8.805 0.207 RESID 36 (A): N 125.567 125.567 127.657 -2.090 RESID 36 (A): HA 5.060 5.060 5.175 -0.115 RESID 36 (A): CA 49.329 49.329 49.631 -0.302 RESID 36 (A): CB 19.983 19.983 20.983 -1.000 RESID 36 (A): H 8.239 8.239 8.131 0.108 RESID 37 (P): HA 4.409 4.409 4.595 -0.186 RESID 37 (P): CA 62.901 62.901 62.288 0.613 RESID 37 (P): CB 32.399 32.399 32.270 0.129 RESID 38 (K): N 121.055 121.055 121.348 -0.293 RESID 38 (K): HA 3.771 3.771 4.140 -0.369 RESID 38 (K): CA 58.837 58.837 57.762 1.075 RESID 38 (K): CB 31.852 31.852 31.893 -0.041 RESID 38 (K): H 8.559 8.559 8.567 -0.008 RESID 39 (D): N 113.847 113.847 119.063 -5.216 RESID 39 (D): HA 4.341 4.341 4.488 -0.147 RESID 39 (D): CA 54.031 54.031 55.176 -1.145 RESID 39 (D): CB 39.804 39.804 40.959 -1.155 RESID 39 (D): H 8.139 8.139 8.396 -0.257 RESID 40 (V): N 122.630 122.630 114.695 7.935 RESID 40 (V): HA 3.951 3.951 4.478 -0.527 RESID 40 (V): CA 61.918 61.918 59.730 2.188 RESID 40 (V): CB 31.881 31.881 35.145 -3.264 RESID 40 (V): H 8.009 8.009 7.469 0.540 RESID 41 (A): N 133.597 133.597 124.017 9.580 RESID 41 (A): HA 4.447 4.447 4.974 -0.527 RESID 41 (A): CA 52.249 52.249 51.064 1.185 RESID 41 (A): CB 19.087 19.087 20.348 -1.261 RESID 41 (A): H 8.876 8.876 8.290 0.586 RESID 42 (V): N 125.047 125.047 118.077 6.970 RESID 42 (V): HA 4.404 4.404 4.430 -0.026 RESID 42 (V): CA 60.587 60.587 61.050 -0.463 RESID 42 (V): CB 33.644 33.644 33.562 0.082 RESID 42 (V): H 7.805 7.805 7.864 -0.059 RESID 43 (H): N 118.998 118.998 122.469 -3.471 RESID 43 (H): HA 5.481 5.481 4.797 0.684 RESID 43 (H): CA 53.970 53.970 55.292 -1.322 RESID 43 (H): CB 37.457 37.457 31.948 5.509 RESID 43 (H): H 8.657 8.657 8.323 0.334 RESID 44 (R): N 122.532 122.532 121.607 0.925 RESID 44 (R): HA 3.929 3.929 4.278 -0.349 RESID 44 (R): CA 58.401 58.401 56.168 2.233 RESID 44 (R): H 8.949 8.949 8.710 0.239 RESID 45 (E): N 126.110 126.110 122.730 3.380 RESID 45 (E): HA 4.351 4.351 4.026 0.325 RESID 45 (E): CA 59.692 59.692 59.674 0.018 RESID 45 (E): CB 30.052 30.052 29.843 0.209 RESID 45 (E): H 7.878 7.878 8.907 -1.029 RESID 46 (E): N 118.207 118.207 119.320 -1.113 RESID 46 (E): HA 4.251 4.251 4.249 0.002 RESID 46 (E): CA 58.705 58.705 58.753 -0.048 RESID 46 (E): CB 27.062 27.062 29.077 -2.015 RESID 46 (E): H 10.784 10.784 8.444 2.340 RESID 47 (I): N 122.316 122.316 119.772 2.544 RESID 47 (I): HA 3.827 3.827 3.861 -0.034 RESID 47 (I): CA 61.180 61.180 63.032 -1.852 RESID 47 (I): CB 34.717 34.717 37.545 -2.828 RESID 47 (I): H 7.229 7.229 7.842 -0.613 RESID 48 (Y): N 122.269 122.269 121.458 0.811 RESID 48 (Y): HA 3.645 3.645 3.962 -0.317 RESID 48 (Y): CA 62.072 62.072 61.764 0.308 RESID 48 (Y): CB 39.049 39.049 38.097 0.952 RESID 48 (Y): H 8.124 8.124 8.697 -0.573 RESID 49 (Q): N 115.409 115.409 116.318 -0.909 RESID 49 (Q): HA 3.836 3.836 3.894 -0.058 RESID 49 (Q): CA 58.471 58.471 57.837 0.634 RESID 49 (Q): CB 28.183 28.183 28.494 -0.311 RESID 49 (Q): H 8.604 8.604 7.827 0.777 RESID 50 (R): N 120.065 120.065 116.160 3.905 RESID 50 (R): HA 3.989 3.989 4.249 -0.260 RESID 50 (R): CA 59.002 59.002 56.667 2.335 RESID 50 (R): CB 30.411 30.411 30.349 0.062 RESID 50 (R): H 7.165 7.165 7.612 -0.447 RESID 51 (I): N 120.716 120.716 118.230 2.486 RESID 51 (I): HA 3.617 3.617 4.071 -0.454 RESID 51 (I): CA 64.243 64.243 62.310 1.933 RESID 51 (I): CB 38.001 38.001 39.076 -1.075 RESID 51 (I): H 7.884 7.884 7.451 0.433 RESID 52 (Q): N 118.921 118.921 118.813 0.108 RESID 52 (Q): HA 3.807 3.807 4.097 -0.290 RESID 52 (Q): CA 57.372 57.372 55.594 1.778 RESID 52 (Q): CB 28.185 28.185 27.239 0.946 RESID 52 (Q): H 7.905 7.905 7.751 0.154 RESID 53 (A): N 120.638 120.638 121.251 -0.613 RESID 53 (A): HA 4.169 4.169 4.135 0.034 RESID 53 (A): CA 53.093 53.093 53.169 -0.076 RESID 53 (A): CB 18.574 18.574 18.936 -0.362 RESID 53 (A): H 7.601 7.601 8.012 -0.411 RESID 54 (G): N 105.799 105.799 104.139 1.660 RESID 54 (G): CA 45.517 45.517 45.004 0.513 RESID 54 (G): H 7.720 7.720 7.858 -0.138 RESID 55 (L): N 120.711 120.711 115.836 4.875 RESID 55 (L): HA 4.322 4.322 4.839 -0.517 RESID 55 (L): CA 55.256 55.256 55.307 -0.051 RESID 55 (L): CB 42.263 42.263 42.847 -0.584 RESID 55 (L): H 7.687 7.687 7.523 0.164 RESID 56 (T): N 113.068 113.068 115.665 -2.597 RESID 56 (T): HA 4.245 4.245 3.870 0.375 RESID 56 (T): CA 61.383 61.383 63.794 -2.411 RESID 56 (T): CB 69.836 69.836 66.992 2.844 RESID 56 (T): H 7.746 7.746 8.056 -0.310 RESID 57 (A): N 127.221 127.221 121.909 5.312 RESID 57 (A): HA 4.491 4.491 4.590 -0.099 RESID 57 (A): CA 50.540 50.540 49.779 0.761 RESID 57 (A): CB 18.338 18.338 20.221 -1.883 RESID 57 (A): H 8.065 8.065 7.533 0.532 RESID 58 (P): HA 4.315 4.315 4.197 0.118 RESID 58 (P): CA 63.349 63.349 64.075 -0.726 RESID 58 (P): CB 31.930 31.930 32.169 -0.239 N HA C CA CB H RESID 3 (I): 5.986 0.656 ----- -0.937 -0.802 2.051 RESID 4 (L): -0.593 0.022 ----- -1.259 3.037 0.736 RESID 5 (T): ----- 0.834 ----- -0.575 -0.378 ----- RESID 6 (R): 4.173 0.312 ----- 0.083 5.085 1.001 RESID 7 (K): 1.750 0.484 ----- -0.839 -0.852 0.394 RESID 8 (V): -0.387 -0.596 ----- 2.720 1.434 -0.575 RESID 9 (G): -0.255 ----- ----- -0.266 ----- 0.057 RESID 10 (E): -0.240 0.103 ----- 1.459 -0.085 0.446 RESID 11 (S): -1.110 0.535 ----- 0.960 0.887 0.260 RESID 12 (I): 4.507 -0.146 ----- 0.654 0.034 0.431 RESID 13 (N): 5.746 -0.029 ----- 0.838 -0.528 0.916 RESID 14 (I): 3.166 -0.028 ----- -0.083 -3.045 -0.031 RESID 15 (G): 2.034 ----- ----- -0.307 ----- 0.437 RESID 16 (D): -0.597 0.218 ----- 1.226 0.944 0.381 RESID 17 (D): -4.289 -0.131 ----- 0.166 -1.454 0.291 RESID 18 (I): -1.368 0.124 ----- -0.284 -2.480 -0.486 RESID 19 (T): 1.858 0.118 ----- -0.658 -0.763 0.165 RESID 20 (I): 1.748 0.017 ----- -0.324 -1.629 -0.170 RESID 21 (T): 4.130 -0.094 ----- -0.310 -0.353 0.610 RESID 22 (I): -0.199 -0.458 ----- 0.910 -4.296 -0.336 RESID 23 (L): 0.000 0.307 ----- -0.288 0.489 0.684 RESID 24 (G): -0.125 ----- ----- 0.868 ----- 0.076 RESID 25 (V): 1.586 0.110 ----- 0.565 0.424 0.155 RESID 26 (S): -2.678 -0.089 ----- -1.731 0.029 -0.454 RESID 27 (G): 5.865 ----- ----- 1.495 ----- 0.522 RESID 28 (Q): 1.593 0.079 ----- -1.494 0.973 0.228 RESID 29 (Q): -1.814 0.259 ----- -0.310 0.973 0.733 RESID 30 (V): 1.722 0.172 ----- -0.305 -0.320 0.820 RESID 31 (R): 0.765 -0.024 ----- 0.669 -0.120 0.562 RESID 32 (I): 4.774 -0.147 ----- 0.322 -1.241 0.538 RESID 33 (G): 1.069 ----- ----- 0.967 ----- 0.305 RESID 34 (I): 4.738 0.142 ----- 0.464 -1.369 1.449 RESID 35 (N): 5.112 0.117 ----- -0.784 -0.669 0.207 RESID 36 (A): -2.090 -0.115 ----- -0.302 -1.000 0.108 RESID 37 (P): ----- -0.186 ----- 0.613 0.129 ----- RESID 38 (K): -0.293 -0.369 ----- 1.075 -0.041 -0.008 RESID 39 (D): -5.216 -0.147 ----- -1.145 -1.155 -0.257 RESID 40 (V): 7.935 -0.527 ----- 2.188 -3.264 0.540 RESID 41 (A): 9.580 -0.527 ----- 1.185 -1.261 0.586 RESID 42 (V): 6.970 -0.026 ----- -0.463 0.082 -0.059 RESID 43 (H): -3.471 0.684 ----- -1.322 5.509 0.334 RESID 44 (R): 0.925 -0.349 ----- 2.233 ----- 0.239 RESID 45 (E): 3.380 0.325 ----- 0.018 0.209 -1.029 RESID 46 (E): -1.113 0.002 ----- -0.048 -2.015 2.340 RESID 47 (I): 2.544 -0.034 ----- -1.852 -2.828 -0.613 RESID 48 (Y): 0.811 -0.317 ----- 0.308 0.952 -0.573 RESID 49 (Q): -0.909 -0.058 ----- 0.634 -0.311 0.777 RESID 50 (R): 3.905 -0.260 ----- 2.335 0.062 -0.447 RESID 51 (I): 2.486 -0.454 ----- 1.933 -1.075 0.433 RESID 52 (Q): 0.108 -0.290 ----- 1.778 0.946 0.154 RESID 53 (A): -0.613 0.034 ----- -0.076 -0.362 -0.411 RESID 54 (G): 1.660 ----- ----- 0.513 ----- -0.138 RESID 55 (L): 4.875 -0.517 ----- -0.051 -0.584 0.164 RESID 56 (T): -2.597 0.375 ----- -2.411 2.844 -0.310 RESID 57 (A): 5.312 -0.099 ----- 0.761 -1.883 0.532 RESID 58 (P): ----- 0.118 ----- -0.726 -0.239 ----- DATA CS_STAT_INFO N RMS: 3.463 ppm Count: 54 Average Difference: -1.534 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 62 Average Difference: -0.007 +/- 0.339 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: 1.100 ppm Count: 57 Average Difference: -0.190 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.784 ppm Count: 50 Average Difference: 0.243 +/- 1.786 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 54 Average Difference: -0.271 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 124.807 0.010 RESID 2 (L): HA 4.481 4.481 4.837 -0.356 RESID 2 (L): CA 54.502 54.502 54.492 0.010 RESID 2 (L): CB 42.410 42.410 43.104 -0.694 RESID 2 (L): H 8.411 8.411 8.497 -0.086 RESID 3 (I): N 130.687 130.687 124.173 6.514 RESID 3 (I): HA 4.979 4.979 4.355 0.624 RESID 3 (I): CA 60.021 60.021 61.077 -1.056 RESID 3 (I): CB 37.984 37.984 38.857 -0.873 RESID 3 (I): H 10.326 10.326 8.265 2.061 RESID 4 (L): N 123.391 123.391 124.087 -0.696 RESID 4 (L): HA 4.783 4.783 4.704 0.079 RESID 4 (L): CA 52.591 52.591 53.861 -1.270 RESID 4 (L): CB 46.491 46.491 44.555 1.936 RESID 4 (L): H 8.793 8.793 8.261 0.532 RESID 5 (T): HA 5.491 5.491 4.664 0.827 RESID 5 (T): CA 61.148 61.148 61.814 -0.666 RESID 5 (T): CB 69.731 69.731 69.506 0.225 RESID 6 (R): N 125.087 125.087 125.498 -0.411 RESID 6 (R): HA 4.965 4.965 4.476 0.489 RESID 6 (R): CA 55.121 55.121 55.506 -0.385 RESID 6 (R): CB 38.407 38.407 32.873 5.534 RESID 6 (R): H 9.367 9.367 8.395 0.972 RESID 7 (K): N 123.260 123.260 121.940 1.320 RESID 7 (K): HA 5.098 5.098 4.665 0.433 RESID 7 (K): CA 54.249 54.249 55.034 -0.785 RESID 7 (K): CB 34.255 34.255 35.301 -1.046 RESID 7 (K): H 9.406 9.406 8.755 0.651 RESID 8 (V): N 118.507 118.507 118.292 0.215 RESID 8 (V): HA 3.307 3.307 4.023 -0.716 RESID 8 (V): CA 65.977 65.977 63.140 2.837 RESID 8 (V): CB 31.572 31.572 31.093 0.479 RESID 8 (V): H 7.764 7.764 8.286 -0.522 RESID 9 (G): N 116.023 116.023 114.524 1.499 RESID 9 (G): CA 44.575 44.575 44.917 -0.342 RESID 9 (G): H 9.238 9.238 9.132 0.106 RESID 10 (E): N 119.392 119.392 119.454 -0.062 RESID 10 (E): HA 4.892 4.892 4.781 0.111 RESID 10 (E): CA 55.758 55.758 54.248 1.510 RESID 10 (E): CB 32.841 32.841 32.889 -0.048 RESID 10 (E): H 8.401 8.401 7.867 0.534 RESID 11 (S): N 112.280 112.280 113.266 -0.986 RESID 11 (S): HA 5.870 5.870 5.407 0.463 RESID 11 (S): CA 57.964 57.964 57.085 0.879 RESID 11 (S): CB 66.971 66.971 66.121 0.850 RESID 11 (S): H 8.618 8.618 8.362 0.256 RESID 12 (I): N 124.303 124.303 119.811 4.492 RESID 12 (I): HA 4.354 4.354 4.474 -0.120 RESID 12 (I): CA 59.981 59.981 60.093 -0.112 RESID 12 (I): CB 42.755 42.755 42.970 -0.215 RESID 12 (I): H 9.328 9.328 8.847 0.481 RESID 13 (N): N 126.189 126.189 120.375 5.814 RESID 13 (N): HA 5.017 5.017 5.099 -0.082 RESID 13 (N): CA 53.399 53.399 52.545 0.854 RESID 13 (N): CB 41.442 41.442 41.715 -0.273 RESID 13 (N): H 9.395 9.395 8.478 0.917 RESID 14 (I): N 123.998 123.998 121.147 2.851 RESID 14 (I): HA 4.445 4.445 4.457 -0.012 RESID 14 (I): CA 60.539 60.539 60.681 -0.142 RESID 14 (I): CB 38.509 38.509 41.407 -2.898 RESID 14 (I): H 8.455 8.455 8.465 -0.010 RESID 15 (G): N 115.223 115.223 113.342 1.881 RESID 15 (G): CA 45.948 45.948 46.561 -0.613 RESID 15 (G): H 9.039 9.039 8.602 0.437 RESID 16 (D): N 120.438 120.438 121.923 -1.485 RESID 16 (D): HA 4.912 4.912 4.734 0.178 RESID 16 (D): CA 55.306 55.306 54.426 0.880 RESID 16 (D): CB 42.366 42.366 41.390 0.976 RESID 16 (D): H 8.714 8.714 8.255 0.459 RESID 17 (D): N 115.581 115.581 119.105 -3.524 RESID 17 (D): HA 4.728 4.728 4.832 -0.104 RESID 17 (D): CA 54.179 54.179 54.448 -0.269 RESID 17 (D): CB 42.533 42.533 43.465 -0.932 RESID 17 (D): H 8.158 8.158 7.880 0.278 RESID 18 (I): N 118.645 118.645 119.997 -1.352 RESID 18 (I): HA 5.188 5.188 5.026 0.163 RESID 18 (I): CA 60.085 60.085 60.197 -0.112 RESID 18 (I): CB 39.696 39.696 42.292 -2.596 RESID 18 (I): H 7.180 7.180 7.725 -0.545 RESID 19 (T): N 122.845 122.845 120.750 2.095 RESID 19 (T): HA 5.117 5.117 5.029 0.088 RESID 19 (T): CA 61.009 61.009 61.397 -0.388 RESID 19 (T): CB 71.661 71.661 72.385 -0.724 RESID 19 (T): H 8.970 8.970 8.703 0.267 RESID 20 (I): N 123.857 123.857 122.270 1.587 RESID 20 (I): HA 4.892 4.892 4.828 0.064 RESID 20 (I): CA 58.951 58.951 59.014 -0.063 RESID 20 (I): CB 40.338 40.338 41.748 -1.410 RESID 20 (I): H 8.954 8.954 9.058 -0.104 RESID 21 (T): N 123.681 123.681 119.443 4.238 RESID 21 (T): HA 4.840 4.840 4.964 -0.124 RESID 21 (T): CA 61.503 61.503 61.671 -0.168 RESID 21 (T): CB 71.965 71.965 72.257 -0.292 RESID 21 (T): H 9.428 9.428 8.865 0.563 RESID 22 (I): N 125.758 125.758 125.744 0.014 RESID 22 (I): HA 4.124 4.124 4.605 -0.481 RESID 22 (I): CA 59.258 59.258 58.327 0.931 RESID 22 (I): CB 33.924 33.924 38.252 -4.327 RESID 22 (I): H 8.131 8.131 8.335 -0.204 RESID 23 (L): N 129.382 129.382 128.084 1.298 RESID 23 (L): HA 4.519 4.519 4.306 0.213 RESID 23 (L): CA 55.574 55.574 56.233 -0.658 RESID 23 (L): CB 42.386 42.386 41.741 0.645 RESID 23 (L): H 8.893 8.893 8.264 0.629 RESID 24 (G): N 104.715 104.715 104.543 0.172 RESID 24 (G): CA 45.984 45.984 44.813 1.171 RESID 24 (G): H 7.559 7.559 7.534 0.025 RESID 25 (V): N 120.337 120.337 115.198 5.139 RESID 25 (V): HA 4.647 4.647 4.913 -0.266 RESID 25 (V): CA 61.477 61.477 59.025 2.452 RESID 25 (V): CB 35.733 35.733 35.514 0.219 RESID 25 (V): H 8.431 8.431 8.353 0.078 RESID 26 (S): N 121.660 121.660 117.198 4.462 RESID 26 (S): HA 4.658 4.658 4.592 0.066 RESID 26 (S): CA 56.395 56.395 58.011 -1.616 RESID 26 (S): CB 63.731 63.731 63.621 0.110 RESID 26 (S): H 8.614 8.614 8.887 -0.273 RESID 27 (G): N 118.321 118.321 112.535 5.786 RESID 27 (G): CA 47.462 47.462 45.735 1.727 RESID 27 (G): H 8.916 8.916 8.229 0.687 RESID 28 (Q): N 124.491 124.491 123.112 1.379 RESID 28 (Q): HA 4.318 4.318 4.235 0.083 RESID 28 (Q): CA 55.105 55.105 56.587 -1.482 RESID 28 (Q): CB 29.738 29.738 28.774 0.964 RESID 28 (Q): H 8.814 8.814 8.586 0.228 RESID 29 (Q): N 117.410 117.410 119.551 -2.141 RESID 29 (Q): HA 4.663 4.663 4.404 0.259 RESID 29 (Q): CA 55.384 55.384 55.890 -0.506 RESID 29 (Q): CB 31.370 31.370 30.220 1.150 RESID 29 (Q): H 8.310 8.310 7.541 0.769 RESID 30 (V): N 123.844 123.844 122.005 1.839 RESID 30 (V): HA 4.550 4.550 4.374 0.176 RESID 30 (V): CA 60.630 60.630 61.593 -0.963 RESID 30 (V): CB 34.546 34.546 34.545 0.001 RESID 30 (V): H 9.146 9.146 8.363 0.783 RESID 31 (R): N 128.326 128.326 127.646 0.680 RESID 31 (R): HA 4.651 4.651 4.695 -0.044 RESID 31 (R): CA 55.755 55.755 55.266 0.489 RESID 31 (R): CB 31.847 31.847 31.591 0.256 RESID 31 (R): H 8.742 8.742 8.346 0.396 RESID 32 (I): N 127.673 127.673 124.355 3.318 RESID 32 (I): HA 4.633 4.633 4.688 -0.055 RESID 32 (I): CA 59.786 59.786 59.448 0.338 RESID 32 (I): CB 40.704 40.704 42.000 -1.296 RESID 32 (I): H 9.018 9.018 8.457 0.561 RESID 33 (G): N 112.593 112.593 111.327 1.266 RESID 33 (G): CA 44.712 44.712 43.510 1.202 RESID 33 (G): H 9.193 9.193 8.774 0.419 RESID 34 (I): N 125.160 125.160 120.701 4.459 RESID 34 (I): HA 4.803 4.803 4.675 0.128 RESID 34 (I): CA 60.898 60.898 60.412 0.486 RESID 34 (I): CB 41.105 41.105 42.414 -1.309 RESID 34 (I): H 9.635 9.635 8.372 1.263 RESID 35 (N): N 129.265 129.265 124.173 5.092 RESID 35 (N): HA 5.090 5.090 4.970 0.120 RESID 35 (N): CA 52.111 52.111 52.886 -0.775 RESID 35 (N): CB 40.176 40.176 40.693 -0.517 RESID 35 (N): H 9.012 9.012 8.777 0.235 RESID 36 (A): N 125.567 125.567 127.469 -1.902 RESID 36 (A): HA 5.060 5.060 5.144 -0.084 RESID 36 (A): CA 49.329 49.329 49.688 -0.359 RESID 36 (A): CB 19.983 19.983 20.934 -0.951 RESID 36 (A): H 8.239 8.239 8.103 0.136 RESID 37 (P): HA 4.409 4.409 4.592 -0.183 RESID 37 (P): CA 62.901 62.901 62.247 0.654 RESID 37 (P): CB 32.399 32.399 32.217 0.182 RESID 38 (K): N 121.055 121.055 121.373 -0.318 RESID 38 (K): HA 3.771 3.771 4.110 -0.339 RESID 38 (K): CA 58.837 58.837 57.771 1.066 RESID 38 (K): CB 31.852 31.852 31.787 0.065 RESID 38 (K): H 8.559 8.559 8.571 -0.012 RESID 39 (D): N 113.847 113.847 118.859 -5.012 RESID 39 (D): HA 4.341 4.341 4.470 -0.129 RESID 39 (D): CA 54.031 54.031 55.179 -1.148 RESID 39 (D): CB 39.804 39.804 40.923 -1.119 RESID 39 (D): H 8.139 8.139 8.390 -0.251 RESID 40 (V): N 122.630 122.630 114.644 7.986 RESID 40 (V): HA 3.951 3.951 4.452 -0.500 RESID 40 (V): CA 61.918 61.918 59.775 2.143 RESID 40 (V): CB 31.881 31.881 35.211 -3.330 RESID 40 (V): H 8.009 8.009 7.448 0.561 RESID 41 (A): N 133.597 133.597 124.698 8.899 RESID 41 (A): HA 4.447 4.447 4.944 -0.497 RESID 41 (A): CA 52.249 52.249 51.260 0.989 RESID 41 (A): CB 19.087 19.087 20.268 -1.181 RESID 41 (A): H 8.876 8.876 8.216 0.660 RESID 42 (V): N 125.047 125.047 117.492 7.555 RESID 42 (V): HA 4.404 4.404 4.362 0.042 RESID 42 (V): CA 60.587 60.587 61.429 -0.842 RESID 42 (V): CB 33.644 33.644 33.106 0.538 RESID 42 (V): H 7.805 7.805 7.703 0.102 RESID 43 (H): N 118.998 118.998 123.316 -4.318 RESID 43 (H): HA 5.481 5.481 4.768 0.713 RESID 43 (H): CA 53.970 53.970 55.198 -1.228 RESID 43 (H): CB 37.457 37.457 32.199 5.258 RESID 43 (H): H 8.657 8.657 8.317 0.340 RESID 44 (R): N 122.532 122.532 121.232 1.300 RESID 44 (R): HA 3.929 3.929 4.295 -0.366 RESID 44 (R): CA 58.401 58.401 55.952 2.449 RESID 44 (R): H 8.949 8.949 8.642 0.307 RESID 45 (E): N 126.110 126.110 122.611 3.499 RESID 45 (E): HA 4.351 4.351 4.013 0.338 RESID 45 (E): CA 59.692 59.692 59.513 0.179 RESID 45 (E): CB 30.052 30.052 29.621 0.431 RESID 45 (E): H 7.878 7.878 8.953 -1.075 RESID 46 (E): N 118.207 118.207 118.622 -0.415 RESID 46 (E): HA 4.251 4.251 4.164 0.087 RESID 46 (E): CA 58.705 58.705 59.145 -0.439 RESID 46 (E): CB 27.062 27.062 29.316 -2.253 RESID 46 (E): H 10.784 10.784 8.590 2.194 RESID 47 (I): N 122.316 122.316 119.910 2.406 RESID 47 (I): HA 3.827 3.827 3.843 -0.016 RESID 47 (I): CA 61.180 61.180 62.875 -1.695 RESID 47 (I): CB 34.717 34.717 37.681 -2.964 RESID 47 (I): H 7.229 7.229 7.647 -0.418 RESID 48 (Y): N 122.269 122.269 121.870 0.399 RESID 48 (Y): HA 3.645 3.645 3.982 -0.337 RESID 48 (Y): CA 62.072 62.072 61.940 0.133 RESID 48 (Y): CB 39.049 39.049 38.120 0.929 RESID 48 (Y): H 8.124 8.124 8.122 0.002 RESID 49 (Q): N 115.409 115.409 116.705 -1.296 RESID 49 (Q): HA 3.836 3.836 4.012 -0.176 RESID 49 (Q): CA 58.471 58.471 58.063 0.408 RESID 49 (Q): CB 28.183 28.183 28.343 -0.160 RESID 49 (Q): H 8.604 8.604 8.082 0.522 RESID 50 (R): N 120.065 120.065 116.923 3.142 RESID 50 (R): HA 3.989 3.989 4.224 -0.235 RESID 50 (R): CA 59.002 59.002 57.268 1.734 RESID 50 (R): CB 30.411 30.411 30.427 -0.016 RESID 50 (R): H 7.165 7.165 7.604 -0.439 RESID 51 (I): N 120.716 120.716 117.727 2.989 RESID 51 (I): HA 3.617 3.617 4.028 -0.411 RESID 51 (I): CA 64.243 64.243 62.315 1.928 RESID 51 (I): CB 38.001 38.001 39.068 -1.067 RESID 51 (I): H 7.884 7.884 7.477 0.407 RESID 52 (Q): N 118.921 118.921 118.900 0.021 RESID 52 (Q): HA 3.807 3.807 3.989 -0.182 RESID 52 (Q): CA 57.372 57.372 56.147 1.225 RESID 52 (Q): CB 28.185 28.185 27.158 1.027 RESID 52 (Q): H 7.905 7.905 7.857 0.048 RESID 53 (A): N 120.638 120.638 120.361 0.277 RESID 53 (A): HA 4.169 4.169 4.177 -0.008 RESID 53 (A): CA 53.093 53.093 52.877 0.216 RESID 53 (A): CB 18.574 18.574 18.765 -0.191 RESID 53 (A): H 7.601 7.601 7.875 -0.274 RESID 54 (G): N 105.799 105.799 104.307 1.492 RESID 54 (G): CA 45.517 45.517 44.932 0.585 RESID 54 (G): H 7.720 7.720 7.743 -0.023 RESID 55 (L): N 120.711 120.711 116.955 3.756 RESID 55 (L): HA 4.322 4.322 5.046 -0.724 RESID 55 (L): CA 55.256 55.256 53.614 1.642 RESID 55 (L): CB 42.263 42.263 42.781 -0.518 RESID 55 (L): H 7.687 7.687 7.823 -0.136 RESID 56 (T): N 113.068 113.068 112.592 0.476 RESID 56 (T): HA 4.245 4.245 4.425 -0.180 RESID 56 (T): CA 61.383 61.383 62.164 -0.781 RESID 56 (T): CB 69.836 69.836 69.462 0.374 RESID 56 (T): H 7.746 7.746 8.266 -0.520 RESID 57 (A): N 127.221 127.221 124.243 2.978 RESID 57 (A): HA 4.491 4.491 4.680 -0.189 RESID 57 (A): CA 50.540 50.540 50.512 0.028 RESID 57 (A): CB 18.338 18.338 19.999 -1.661 RESID 57 (A): H 8.065 8.065 7.648 0.417 RESID 58 (P): HA 4.315 4.315 4.466 -0.151 RESID 58 (P): CA 63.349 63.349 62.426 0.923 RESID 58 (P): CB 31.930 31.930 32.452 -0.522 N HA C CA CB H RESID 3 (I): 6.514 0.624 ----- -1.056 -0.873 2.061 RESID 4 (L): -0.696 0.079 ----- -1.270 1.936 0.532 RESID 5 (T): ----- 0.827 ----- -0.666 0.225 ----- RESID 6 (R): -0.411 0.489 ----- -0.385 5.534 0.972 RESID 7 (K): 1.320 0.433 ----- -0.785 -1.046 0.651 RESID 8 (V): 0.215 -0.716 ----- 2.837 0.479 -0.522 RESID 9 (G): 1.499 ----- ----- -0.342 ----- 0.106 RESID 10 (E): -0.062 0.111 ----- 1.510 -0.048 0.534 RESID 11 (S): -0.986 0.463 ----- 0.879 0.850 0.256 RESID 12 (I): 4.492 -0.120 ----- -0.112 -0.215 0.481 RESID 13 (N): 5.814 -0.082 ----- 0.854 -0.273 0.917 RESID 14 (I): 2.851 -0.012 ----- -0.142 -2.898 -0.010 RESID 15 (G): 1.881 ----- ----- -0.613 ----- 0.437 RESID 16 (D): -1.485 0.178 ----- 0.880 0.976 0.459 RESID 17 (D): -3.524 -0.104 ----- -0.269 -0.932 0.278 RESID 18 (I): -1.352 0.163 ----- -0.112 -2.596 -0.545 RESID 19 (T): 2.095 0.088 ----- -0.388 -0.724 0.267 RESID 20 (I): 1.587 0.064 ----- -0.063 -1.410 -0.104 RESID 21 (T): 4.238 -0.124 ----- -0.168 -0.292 0.563 RESID 22 (I): 0.014 -0.481 ----- 0.931 -4.327 -0.204 RESID 23 (L): 1.298 0.213 ----- -0.658 0.645 0.629 RESID 24 (G): 0.172 ----- ----- 1.171 ----- 0.025 RESID 25 (V): 5.139 -0.266 ----- 2.452 0.219 0.078 RESID 26 (S): 4.462 0.066 ----- -1.616 0.110 -0.273 RESID 27 (G): 5.786 ----- ----- 1.727 ----- 0.687 RESID 28 (Q): 1.379 0.083 ----- -1.482 0.964 0.228 RESID 29 (Q): -2.141 0.259 ----- -0.506 1.150 0.769 RESID 30 (V): 1.839 0.176 ----- -0.963 0.001 0.783 RESID 31 (R): 0.680 -0.044 ----- 0.489 0.256 0.396 RESID 32 (I): 3.318 -0.055 ----- 0.338 -1.296 0.561 RESID 33 (G): 1.266 ----- ----- 1.202 ----- 0.419 RESID 34 (I): 4.459 0.128 ----- 0.486 -1.309 1.263 RESID 35 (N): 5.092 0.120 ----- -0.775 -0.517 0.235 RESID 36 (A): -1.902 -0.084 ----- -0.359 -0.951 0.136 RESID 37 (P): ----- -0.183 ----- 0.654 0.182 ----- RESID 38 (K): -0.318 -0.339 ----- 1.066 0.065 -0.012 RESID 39 (D): -5.012 -0.129 ----- -1.148 -1.119 -0.251 RESID 40 (V): 7.986 -0.500 ----- 2.143 -3.330 0.561 RESID 41 (A): 8.899 -0.497 ----- 0.989 -1.181 0.660 RESID 42 (V): 7.555 0.042 ----- -0.842 0.538 0.102 RESID 43 (H): -4.318 0.713 ----- -1.228 5.258 0.340 RESID 44 (R): 1.300 -0.366 ----- 2.449 ----- 0.307 RESID 45 (E): 3.499 0.338 ----- 0.179 0.431 -1.075 RESID 46 (E): -0.415 0.087 ----- -0.439 -2.253 2.194 RESID 47 (I): 2.406 -0.016 ----- -1.695 -2.964 -0.418 RESID 48 (Y): 0.399 -0.337 ----- 0.133 0.929 0.002 RESID 49 (Q): -1.296 -0.176 ----- 0.408 -0.160 0.522 RESID 50 (R): 3.142 -0.235 ----- 1.734 -0.016 -0.439 RESID 51 (I): 2.989 -0.411 ----- 1.928 -1.067 0.407 RESID 52 (Q): 0.021 -0.182 ----- 1.225 1.027 0.048 RESID 53 (A): 0.277 -0.008 ----- 0.216 -0.191 -0.274 RESID 54 (G): 1.492 ----- ----- 0.585 ----- -0.023 RESID 55 (L): 3.756 -0.724 ----- 1.642 -0.518 -0.136 RESID 56 (T): 0.476 -0.180 ----- -0.781 0.374 -0.520 RESID 57 (A): 2.978 -0.189 ----- 0.028 -1.661 0.417 RESID 58 (P): ----- -0.151 ----- 0.923 -0.522 ----- DATA CS_STAT_INFO N RMS: 3.385 ppm Count: 54 Average Difference: -1.679 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 62 Average Difference: 0.011 +/- 0.347 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: 1.112 ppm Count: 57 Average Difference: -0.232 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.708 ppm Count: 50 Average Difference: 0.265 +/- 1.704 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 54 Average Difference: -0.285 +/- 0.572 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.323 -1.506 RESID 2 (L): HA 4.481 4.481 4.812 -0.331 RESID 2 (L): CA 54.502 54.502 55.101 -0.599 RESID 2 (L): CB 42.410 42.410 42.526 -0.116 RESID 2 (L): H 8.411 8.411 8.483 -0.072 RESID 3 (I): N 130.687 130.687 124.848 5.839 RESID 3 (I): HA 4.979 4.979 4.409 0.570 RESID 3 (I): CA 60.021 60.021 61.245 -1.224 RESID 3 (I): CB 37.984 37.984 38.930 -0.946 RESID 3 (I): H 10.326 10.326 8.406 1.920 RESID 4 (L): N 123.391 123.391 123.650 -0.259 RESID 4 (L): HA 4.783 4.783 4.764 0.019 RESID 4 (L): CA 52.591 52.591 53.886 -1.296 RESID 4 (L): CB 46.491 46.491 43.504 2.987 RESID 4 (L): H 8.793 8.793 8.014 0.779 RESID 5 (T): HA 5.491 5.491 4.712 0.779 RESID 5 (T): CA 61.148 61.148 61.699 -0.551 RESID 5 (T): CB 69.731 69.731 70.392 -0.661 RESID 6 (R): N 125.087 125.087 120.660 4.427 RESID 6 (R): HA 4.965 4.965 4.556 0.409 RESID 6 (R): CA 55.121 55.121 54.857 0.264 RESID 6 (R): CB 38.407 38.407 33.705 4.702 RESID 6 (R): H 9.367 9.367 8.399 0.968 RESID 7 (K): N 123.260 123.260 121.310 1.950 RESID 7 (K): HA 5.098 5.098 4.681 0.417 RESID 7 (K): CA 54.249 54.249 54.175 0.074 RESID 7 (K): CB 34.255 34.255 35.015 -0.760 RESID 7 (K): H 9.406 9.406 9.130 0.276 RESID 8 (V): N 118.507 118.507 118.937 -0.430 RESID 8 (V): HA 3.307 3.307 3.875 -0.568 RESID 8 (V): CA 65.977 65.977 63.287 2.690 RESID 8 (V): CB 31.572 31.572 30.657 0.915 RESID 8 (V): H 7.764 7.764 8.506 -0.742 RESID 9 (G): N 116.023 116.023 115.311 0.712 RESID 9 (G): CA 44.575 44.575 44.755 -0.180 RESID 9 (G): H 9.238 9.238 9.171 0.067 RESID 10 (E): N 119.392 119.392 119.586 -0.194 RESID 10 (E): HA 4.892 4.892 4.795 0.097 RESID 10 (E): CA 55.758 55.758 54.216 1.542 RESID 10 (E): CB 32.841 32.841 33.124 -0.283 RESID 10 (E): H 8.401 8.401 7.980 0.421 RESID 11 (S): N 112.280 112.280 113.163 -0.883 RESID 11 (S): HA 5.870 5.870 5.399 0.471 RESID 11 (S): CA 57.964 57.964 57.092 0.872 RESID 11 (S): CB 66.971 66.971 66.039 0.932 RESID 11 (S): H 8.618 8.618 8.336 0.282 RESID 12 (I): N 124.303 124.303 118.900 5.403 RESID 12 (I): HA 4.354 4.354 4.411 -0.057 RESID 12 (I): CA 59.981 59.981 60.479 -0.498 RESID 12 (I): CB 42.755 42.755 42.864 -0.109 RESID 12 (I): H 9.328 9.328 8.769 0.559 RESID 13 (N): N 126.189 126.189 119.829 6.360 RESID 13 (N): HA 5.017 5.017 5.203 -0.186 RESID 13 (N): CA 53.399 53.399 52.670 0.729 RESID 13 (N): CB 41.442 41.442 41.909 -0.467 RESID 13 (N): H 9.395 9.395 8.470 0.925 RESID 14 (I): N 123.998 123.998 121.173 2.825 RESID 14 (I): HA 4.445 4.445 4.479 -0.034 RESID 14 (I): CA 60.539 60.539 60.625 -0.086 RESID 14 (I): CB 38.509 38.509 41.464 -2.955 RESID 14 (I): H 8.455 8.455 8.380 0.075 RESID 15 (G): N 115.223 115.223 112.906 2.317 RESID 15 (G): CA 45.948 45.948 46.528 -0.579 RESID 15 (G): H 9.039 9.039 8.599 0.440 RESID 16 (D): N 120.438 120.438 121.897 -1.459 RESID 16 (D): HA 4.912 4.912 4.736 0.176 RESID 16 (D): CA 55.306 55.306 54.414 0.892 RESID 16 (D): CB 42.366 42.366 41.421 0.945 RESID 16 (D): H 8.714 8.714 8.253 0.461 RESID 17 (D): N 115.581 115.581 118.988 -3.407 RESID 17 (D): HA 4.728 4.728 4.778 -0.050 RESID 17 (D): CA 54.179 54.179 54.022 0.157 RESID 17 (D): CB 42.533 42.533 43.844 -1.311 RESID 17 (D): H 8.158 8.158 7.841 0.317 RESID 18 (I): N 118.645 118.645 120.085 -1.440 RESID 18 (I): HA 5.188 5.188 5.163 0.025 RESID 18 (I): CA 60.085 60.085 60.290 -0.205 RESID 18 (I): CB 39.696 39.696 42.179 -2.483 RESID 18 (I): H 7.180 7.180 7.695 -0.515 RESID 19 (T): N 122.845 122.845 120.972 1.873 RESID 19 (T): HA 5.117 5.117 4.985 0.132 RESID 19 (T): CA 61.009 61.009 61.418 -0.409 RESID 19 (T): CB 71.661 71.661 72.191 -0.530 RESID 19 (T): H 8.970 8.970 8.838 0.132 RESID 20 (I): N 123.857 123.857 121.877 1.980 RESID 20 (I): HA 4.892 4.892 4.932 -0.040 RESID 20 (I): CA 58.951 58.951 59.110 -0.159 RESID 20 (I): CB 40.338 40.338 42.165 -1.827 RESID 20 (I): H 8.954 8.954 8.954 -0.000 RESID 21 (T): N 123.681 123.681 120.546 3.135 RESID 21 (T): HA 4.840 4.840 4.939 -0.099 RESID 21 (T): CA 61.503 61.503 61.584 -0.082 RESID 21 (T): CB 71.965 71.965 71.666 0.299 RESID 21 (T): H 9.428 9.428 8.560 0.868 RESID 22 (I): N 125.758 125.758 128.739 -2.981 RESID 22 (I): HA 4.124 4.124 4.271 -0.147 RESID 22 (I): CA 59.258 59.258 59.239 0.019 RESID 22 (I): CB 33.924 33.924 37.810 -3.886 RESID 22 (I): H 8.131 8.131 8.592 -0.461 RESID 23 (L): N 129.382 129.382 129.756 -0.374 RESID 23 (L): HA 4.519 4.519 4.222 0.297 RESID 23 (L): CA 55.574 55.574 55.520 0.054 RESID 23 (L): CB 42.386 42.386 41.891 0.495 RESID 23 (L): H 8.893 8.893 8.231 0.662 RESID 24 (G): N 104.715 104.715 104.959 -0.244 RESID 24 (G): CA 45.984 45.984 44.979 1.005 RESID 24 (G): H 7.559 7.559 7.596 -0.037 RESID 25 (V): N 120.337 120.337 119.495 0.842 RESID 25 (V): HA 4.647 4.647 4.745 -0.098 RESID 25 (V): CA 61.477 61.477 59.863 1.614 RESID 25 (V): CB 35.733 35.733 34.816 0.917 RESID 25 (V): H 8.431 8.431 8.332 0.099 RESID 26 (S): N 121.660 121.660 123.600 -1.940 RESID 26 (S): HA 4.658 4.658 4.659 -0.001 RESID 26 (S): CA 56.395 56.395 57.848 -1.453 RESID 26 (S): CB 63.731 63.731 64.722 -0.991 RESID 26 (S): H 8.614 8.614 8.770 -0.156 RESID 27 (G): N 118.321 118.321 115.199 3.122 RESID 27 (G): CA 47.462 47.462 46.604 0.858 RESID 27 (G): H 8.916 8.916 8.484 0.432 RESID 28 (Q): N 124.491 124.491 123.058 1.433 RESID 28 (Q): HA 4.318 4.318 4.409 -0.091 RESID 28 (Q): CA 55.105 55.105 55.976 -0.871 RESID 28 (Q): CB 29.738 29.738 28.936 0.802 RESID 28 (Q): H 8.814 8.814 8.547 0.267 RESID 29 (Q): N 117.410 117.410 119.997 -2.587 RESID 29 (Q): HA 4.663 4.663 4.446 0.217 RESID 29 (Q): CA 55.384 55.384 55.740 -0.356 RESID 29 (Q): CB 31.370 31.370 29.799 1.571 RESID 29 (Q): H 8.310 8.310 7.915 0.395 RESID 30 (V): N 123.844 123.844 121.433 2.411 RESID 30 (V): HA 4.550 4.550 4.443 0.107 RESID 30 (V): CA 60.630 60.630 61.266 -0.636 RESID 30 (V): CB 34.546 34.546 34.108 0.438 RESID 30 (V): H 9.146 9.146 8.424 0.722 RESID 31 (R): N 128.326 128.326 128.886 -0.560 RESID 31 (R): HA 4.651 4.651 4.569 0.082 RESID 31 (R): CA 55.755 55.755 55.782 -0.027 RESID 31 (R): CB 31.847 31.847 31.416 0.431 RESID 31 (R): H 8.742 8.742 8.136 0.606 RESID 32 (I): N 127.673 127.673 123.121 4.552 RESID 32 (I): HA 4.633 4.633 4.833 -0.200 RESID 32 (I): CA 59.786 59.786 59.458 0.328 RESID 32 (I): CB 40.704 40.704 42.084 -1.380 RESID 32 (I): H 9.018 9.018 8.389 0.629 RESID 33 (G): N 112.593 112.593 111.759 0.834 RESID 33 (G): CA 44.712 44.712 43.613 1.099 RESID 33 (G): H 9.193 9.193 8.958 0.235 RESID 34 (I): N 125.160 125.160 120.151 5.009 RESID 34 (I): HA 4.803 4.803 4.737 0.066 RESID 34 (I): CA 60.898 60.898 60.216 0.682 RESID 34 (I): CB 41.105 41.105 42.298 -1.193 RESID 34 (I): H 9.635 9.635 8.160 1.475 RESID 35 (N): N 129.265 129.265 123.966 5.299 RESID 35 (N): HA 5.090 5.090 4.979 0.111 RESID 35 (N): CA 52.111 52.111 52.733 -0.622 RESID 35 (N): CB 40.176 40.176 41.008 -0.832 RESID 35 (N): H 9.012 9.012 8.763 0.249 RESID 36 (A): N 125.567 125.567 127.783 -2.216 RESID 36 (A): HA 5.060 5.060 5.208 -0.148 RESID 36 (A): CA 49.329 49.329 49.653 -0.324 RESID 36 (A): CB 19.983 19.983 20.999 -1.016 RESID 36 (A): H 8.239 8.239 8.163 0.076 RESID 37 (P): HA 4.409 4.409 4.573 -0.164 RESID 37 (P): CA 62.901 62.901 62.201 0.700 RESID 37 (P): CB 32.399 32.399 32.485 -0.086 RESID 38 (K): N 121.055 121.055 121.232 -0.177 RESID 38 (K): HA 3.771 3.771 4.150 -0.379 RESID 38 (K): CA 58.837 58.837 57.668 1.169 RESID 38 (K): CB 31.852 31.852 31.855 -0.003 RESID 38 (K): H 8.559 8.559 8.565 -0.006 RESID 39 (D): N 113.847 113.847 119.053 -5.206 RESID 39 (D): HA 4.341 4.341 4.487 -0.146 RESID 39 (D): CA 54.031 54.031 55.161 -1.131 RESID 39 (D): CB 39.804 39.804 40.951 -1.147 RESID 39 (D): H 8.139 8.139 8.399 -0.260 RESID 40 (V): N 122.630 122.630 114.665 7.965 RESID 40 (V): HA 3.951 3.951 4.484 -0.533 RESID 40 (V): CA 61.918 61.918 59.772 2.146 RESID 40 (V): CB 31.881 31.881 35.164 -3.283 RESID 40 (V): H 8.009 8.009 7.467 0.542 RESID 41 (A): N 133.597 133.597 123.946 9.651 RESID 41 (A): HA 4.447 4.447 4.976 -0.529 RESID 41 (A): CA 52.249 52.249 51.112 1.137 RESID 41 (A): CB 19.087 19.087 20.513 -1.426 RESID 41 (A): H 8.876 8.876 8.290 0.586 RESID 42 (V): N 125.047 125.047 117.663 7.384 RESID 42 (V): HA 4.404 4.404 4.454 -0.050 RESID 42 (V): CA 60.587 60.587 61.036 -0.449 RESID 42 (V): CB 33.644 33.644 33.585 0.059 RESID 42 (V): H 7.805 7.805 7.886 -0.081 RESID 43 (H): N 118.998 118.998 122.309 -3.311 RESID 43 (H): HA 5.481 5.481 4.821 0.660 RESID 43 (H): CA 53.970 53.970 55.406 -1.436 RESID 43 (H): CB 37.457 37.457 32.382 5.075 RESID 43 (H): H 8.657 8.657 8.368 0.289 RESID 44 (R): N 122.532 122.532 122.077 0.455 RESID 44 (R): HA 3.929 3.929 4.308 -0.379 RESID 44 (R): CA 58.401 58.401 56.188 2.213 RESID 44 (R): H 8.949 8.949 8.636 0.313 RESID 45 (E): N 126.110 126.110 123.712 2.398 RESID 45 (E): HA 4.351 4.351 4.013 0.338 RESID 45 (E): CA 59.692 59.692 59.604 0.088 RESID 45 (E): CB 30.052 30.052 29.633 0.419 RESID 45 (E): H 7.878 7.878 8.985 -1.107 RESID 46 (E): N 118.207 118.207 118.520 -0.313 RESID 46 (E): HA 4.251 4.251 4.177 0.074 RESID 46 (E): CA 58.705 58.705 59.146 -0.441 RESID 46 (E): CB 27.062 27.062 29.462 -2.400 RESID 46 (E): H 10.784 10.784 8.646 2.138 RESID 47 (I): N 122.316 122.316 119.381 2.935 RESID 47 (I): HA 3.827 3.827 3.872 -0.045 RESID 47 (I): CA 61.180 61.180 62.405 -1.225 RESID 47 (I): CB 34.717 34.717 36.716 -1.999 RESID 47 (I): H 7.229 7.229 7.614 -0.385 RESID 48 (Y): N 122.269 122.269 121.738 0.531 RESID 48 (Y): HA 3.645 3.645 4.026 -0.381 RESID 48 (Y): CA 62.072 62.072 62.029 0.043 RESID 48 (Y): CB 39.049 39.049 38.157 0.892 RESID 48 (Y): H 8.124 8.124 8.523 -0.399 RESID 49 (Q): N 115.409 115.409 117.554 -2.145 RESID 49 (Q): HA 3.836 3.836 4.016 -0.180 RESID 49 (Q): CA 58.471 58.471 57.975 0.496 RESID 49 (Q): CB 28.183 28.183 28.399 -0.216 RESID 49 (Q): H 8.604 8.604 8.058 0.546 RESID 50 (R): N 120.065 120.065 117.388 2.677 RESID 50 (R): HA 3.989 3.989 4.236 -0.247 RESID 50 (R): CA 59.002 59.002 57.235 1.767 RESID 50 (R): CB 30.411 30.411 30.355 0.056 RESID 50 (R): H 7.165 7.165 7.542 -0.377 RESID 51 (I): N 120.716 120.716 118.898 1.818 RESID 51 (I): HA 3.617 3.617 4.007 -0.390 RESID 51 (I): CA 64.243 64.243 62.788 1.456 RESID 51 (I): CB 38.001 38.001 38.905 -0.904 RESID 51 (I): H 7.884 7.884 7.537 0.347 RESID 52 (Q): N 118.921 118.921 118.939 -0.018 RESID 52 (Q): HA 3.807 3.807 3.954 -0.147 RESID 52 (Q): CA 57.372 57.372 56.484 0.888 RESID 52 (Q): CB 28.185 28.185 27.219 0.966 RESID 52 (Q): H 7.905 7.905 7.842 0.063 RESID 53 (A): N 120.638 120.638 120.139 0.499 RESID 53 (A): HA 4.169 4.169 4.180 -0.011 RESID 53 (A): CA 53.093 53.093 52.878 0.215 RESID 53 (A): CB 18.574 18.574 18.792 -0.218 RESID 53 (A): H 7.601 7.601 7.862 -0.261 RESID 54 (G): N 105.799 105.799 104.260 1.539 RESID 54 (G): CA 45.517 45.517 44.983 0.534 RESID 54 (G): H 7.720 7.720 7.760 -0.040 RESID 55 (L): N 120.711 120.711 117.025 3.686 RESID 55 (L): HA 4.322 4.322 5.048 -0.726 RESID 55 (L): CA 55.256 55.256 53.591 1.665 RESID 55 (L): CB 42.263 42.263 42.891 -0.628 RESID 55 (L): H 7.687 7.687 7.890 -0.203 RESID 56 (T): N 113.068 113.068 112.405 0.663 RESID 56 (T): HA 4.245 4.245 4.417 -0.172 RESID 56 (T): CA 61.383 61.383 61.949 -0.566 RESID 56 (T): CB 69.836 69.836 69.393 0.443 RESID 56 (T): H 7.746 7.746 8.221 -0.475 RESID 57 (A): N 127.221 127.221 123.642 3.579 RESID 57 (A): HA 4.491 4.491 4.740 -0.249 RESID 57 (A): CA 50.540 50.540 50.231 0.309 RESID 57 (A): CB 18.338 18.338 20.696 -2.358 RESID 57 (A): H 8.065 8.065 7.375 0.690 RESID 58 (P): HA 4.315 4.315 4.205 0.110 RESID 58 (P): CA 63.349 63.349 64.133 -0.784 RESID 58 (P): CB 31.930 31.930 32.203 -0.273 N HA C CA CB H RESID 3 (I): 5.839 0.570 ----- -1.224 -0.946 1.920 RESID 4 (L): -0.259 0.019 ----- -1.296 2.987 0.779 RESID 5 (T): ----- 0.779 ----- -0.551 -0.661 ----- RESID 6 (R): 4.427 0.409 ----- 0.264 4.702 0.968 RESID 7 (K): 1.950 0.417 ----- 0.074 -0.760 0.276 RESID 8 (V): -0.430 -0.568 ----- 2.690 0.915 -0.742 RESID 9 (G): 0.712 ----- ----- -0.180 ----- 0.067 RESID 10 (E): -0.194 0.097 ----- 1.542 -0.283 0.421 RESID 11 (S): -0.883 0.471 ----- 0.872 0.932 0.282 RESID 12 (I): 5.403 -0.057 ----- -0.498 -0.109 0.559 RESID 13 (N): 6.360 -0.186 ----- 0.729 -0.467 0.925 RESID 14 (I): 2.825 -0.034 ----- -0.086 -2.955 0.075 RESID 15 (G): 2.317 ----- ----- -0.579 ----- 0.440 RESID 16 (D): -1.459 0.176 ----- 0.892 0.945 0.461 RESID 17 (D): -3.407 -0.050 ----- 0.157 -1.311 0.317 RESID 18 (I): -1.440 0.025 ----- -0.205 -2.483 -0.515 RESID 19 (T): 1.873 0.132 ----- -0.409 -0.530 0.132 RESID 20 (I): 1.980 -0.040 ----- -0.159 -1.827 -0.000 RESID 21 (T): 3.135 -0.099 ----- -0.082 0.299 0.868 RESID 22 (I): -2.981 -0.147 ----- 0.019 -3.886 -0.461 RESID 23 (L): -0.374 0.297 ----- 0.054 0.495 0.662 RESID 24 (G): -0.244 ----- ----- 1.005 ----- -0.037 RESID 25 (V): 0.842 -0.098 ----- 1.614 0.917 0.099 RESID 26 (S): -1.940 -0.001 ----- -1.453 -0.991 -0.156 RESID 27 (G): 3.122 ----- ----- 0.858 ----- 0.432 RESID 28 (Q): 1.433 -0.091 ----- -0.871 0.802 0.267 RESID 29 (Q): -2.587 0.217 ----- -0.356 1.571 0.395 RESID 30 (V): 2.411 0.107 ----- -0.636 0.438 0.722 RESID 31 (R): -0.560 0.082 ----- -0.027 0.431 0.606 RESID 32 (I): 4.552 -0.200 ----- 0.328 -1.380 0.629 RESID 33 (G): 0.834 ----- ----- 1.099 ----- 0.235 RESID 34 (I): 5.009 0.066 ----- 0.682 -1.193 1.475 RESID 35 (N): 5.299 0.111 ----- -0.622 -0.832 0.249 RESID 36 (A): -2.216 -0.148 ----- -0.324 -1.016 0.076 RESID 37 (P): ----- -0.164 ----- 0.700 -0.086 ----- RESID 38 (K): -0.177 -0.379 ----- 1.169 -0.003 -0.006 RESID 39 (D): -5.206 -0.146 ----- -1.131 -1.147 -0.260 RESID 40 (V): 7.965 -0.533 ----- 2.146 -3.283 0.542 RESID 41 (A): 9.651 -0.529 ----- 1.137 -1.426 0.586 RESID 42 (V): 7.384 -0.050 ----- -0.449 0.059 -0.081 RESID 43 (H): -3.311 0.660 ----- -1.436 5.075 0.289 RESID 44 (R): 0.455 -0.379 ----- 2.213 ----- 0.313 RESID 45 (E): 2.398 0.338 ----- 0.088 0.419 -1.107 RESID 46 (E): -0.313 0.074 ----- -0.441 -2.400 2.138 RESID 47 (I): 2.935 -0.045 ----- -1.225 -1.999 -0.385 RESID 48 (Y): 0.531 -0.381 ----- 0.043 0.892 -0.399 RESID 49 (Q): -2.145 -0.180 ----- 0.496 -0.216 0.546 RESID 50 (R): 2.677 -0.247 ----- 1.767 0.056 -0.377 RESID 51 (I): 1.818 -0.390 ----- 1.456 -0.904 0.347 RESID 52 (Q): -0.018 -0.147 ----- 0.888 0.966 0.063 RESID 53 (A): 0.499 -0.011 ----- 0.215 -0.218 -0.261 RESID 54 (G): 1.539 ----- ----- 0.534 ----- -0.040 RESID 55 (L): 3.686 -0.726 ----- 1.665 -0.628 -0.203 RESID 56 (T): 0.663 -0.172 ----- -0.566 0.443 -0.475 RESID 57 (A): 3.579 -0.249 ----- 0.309 -2.358 0.690 RESID 58 (P): ----- 0.110 ----- -0.784 -0.273 ----- DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 54 Average Difference: -1.379 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 62 Average Difference: 0.016 +/- 0.330 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: 0.981 ppm Count: 57 Average Difference: -0.202 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.677 ppm Count: 50 Average Difference: 0.267 +/- 1.672 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 54 Average Difference: -0.264 +/- 0.585 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.197 -1.380 RESID 2 (L): HA 4.481 4.481 4.812 -0.331 RESID 2 (L): CA 54.502 54.502 55.096 -0.594 RESID 2 (L): CB 42.410 42.410 42.522 -0.112 RESID 2 (L): H 8.411 8.411 8.478 -0.067 RESID 3 (I): N 130.687 130.687 124.798 5.889 RESID 3 (I): HA 4.979 4.979 4.418 0.561 RESID 3 (I): CA 60.021 60.021 61.223 -1.202 RESID 3 (I): CB 37.984 37.984 38.959 -0.975 RESID 3 (I): H 10.326 10.326 8.400 1.926 RESID 4 (L): N 123.391 123.391 123.748 -0.357 RESID 4 (L): HA 4.783 4.783 4.764 0.019 RESID 4 (L): CA 52.591 52.591 53.852 -1.261 RESID 4 (L): CB 46.491 46.491 43.475 3.016 RESID 4 (L): H 8.793 8.793 8.015 0.778 RESID 5 (T): HA 5.491 5.491 4.705 0.786 RESID 5 (T): CA 61.148 61.148 61.669 -0.521 RESID 5 (T): CB 69.731 69.731 69.972 -0.241 RESID 6 (R): N 125.087 125.087 121.355 3.732 RESID 6 (R): HA 4.965 4.965 4.435 0.530 RESID 6 (R): CA 55.121 55.121 55.522 -0.401 RESID 6 (R): CB 38.407 38.407 32.971 5.436 RESID 6 (R): H 9.367 9.367 8.360 1.007 RESID 7 (K): N 123.260 123.260 122.147 1.113 RESID 7 (K): HA 5.098 5.098 4.691 0.407 RESID 7 (K): CA 54.249 54.249 54.989 -0.740 RESID 7 (K): CB 34.255 34.255 35.307 -1.052 RESID 7 (K): H 9.406 9.406 8.965 0.441 RESID 8 (V): N 118.507 118.507 118.821 -0.314 RESID 8 (V): HA 3.307 3.307 3.956 -0.649 RESID 8 (V): CA 65.977 65.977 63.410 2.567 RESID 8 (V): CB 31.572 31.572 30.438 1.134 RESID 8 (V): H 7.764 7.764 8.322 -0.558 RESID 9 (G): N 116.023 116.023 115.842 0.181 RESID 9 (G): CA 44.575 44.575 44.883 -0.308 RESID 9 (G): H 9.238 9.238 9.344 -0.106 RESID 10 (E): N 119.392 119.392 118.827 0.565 RESID 10 (E): HA 4.892 4.892 4.776 0.116 RESID 10 (E): CA 55.758 55.758 54.587 1.171 RESID 10 (E): CB 32.841 32.841 32.797 0.044 RESID 10 (E): H 8.401 8.401 7.911 0.490 RESID 11 (S): N 112.280 112.280 112.971 -0.691 RESID 11 (S): HA 5.870 5.870 5.338 0.532 RESID 11 (S): CA 57.964 57.964 57.373 0.591 RESID 11 (S): CB 66.971 66.971 66.329 0.642 RESID 11 (S): H 8.618 8.618 8.418 0.200 RESID 12 (I): N 124.303 124.303 120.483 3.820 RESID 12 (I): HA 4.354 4.354 4.562 -0.208 RESID 12 (I): CA 59.981 59.981 59.645 0.336 RESID 12 (I): CB 42.755 42.755 42.482 0.273 RESID 12 (I): H 9.328 9.328 8.887 0.441 RESID 13 (N): N 126.189 126.189 120.300 5.889 RESID 13 (N): HA 5.017 5.017 5.041 -0.024 RESID 13 (N): CA 53.399 53.399 52.576 0.823 RESID 13 (N): CB 41.442 41.442 41.958 -0.515 RESID 13 (N): H 9.395 9.395 8.470 0.924 RESID 14 (I): N 123.998 123.998 120.926 3.072 RESID 14 (I): HA 4.445 4.445 4.481 -0.036 RESID 14 (I): CA 60.539 60.539 60.629 -0.090 RESID 14 (I): CB 38.509 38.509 41.587 -3.078 RESID 14 (I): H 8.455 8.455 8.422 0.033 RESID 15 (G): N 115.223 115.223 113.037 2.186 RESID 15 (G): CA 45.948 45.948 46.207 -0.259 RESID 15 (G): H 9.039 9.039 8.594 0.445 RESID 16 (D): N 120.438 120.438 120.958 -0.520 RESID 16 (D): HA 4.912 4.912 4.697 0.215 RESID 16 (D): CA 55.306 55.306 54.066 1.240 RESID 16 (D): CB 42.366 42.366 41.388 0.978 RESID 16 (D): H 8.714 8.714 8.333 0.381 RESID 17 (D): N 115.581 115.581 119.869 -4.288 RESID 17 (D): HA 4.728 4.728 4.856 -0.128 RESID 17 (D): CA 54.179 54.179 54.025 0.154 RESID 17 (D): CB 42.533 42.533 44.011 -1.478 RESID 17 (D): H 8.158 8.158 7.868 0.290 RESID 18 (I): N 118.645 118.645 120.228 -1.583 RESID 18 (I): HA 5.188 5.188 5.166 0.022 RESID 18 (I): CA 60.085 60.085 60.031 0.054 RESID 18 (I): CB 39.696 39.696 42.102 -2.406 RESID 18 (I): H 7.180 7.180 7.730 -0.550 RESID 19 (T): N 122.845 122.845 120.740 2.105 RESID 19 (T): HA 5.117 5.117 5.031 0.086 RESID 19 (T): CA 61.009 61.009 61.383 -0.374 RESID 19 (T): CB 71.661 71.661 72.534 -0.873 RESID 19 (T): H 8.970 8.970 8.918 0.052 RESID 20 (I): N 123.857 123.857 121.836 2.021 RESID 20 (I): HA 4.892 4.892 4.845 0.047 RESID 20 (I): CA 58.951 58.951 59.400 -0.449 RESID 20 (I): CB 40.338 40.338 42.063 -1.725 RESID 20 (I): H 8.954 8.954 9.130 -0.176 RESID 21 (T): N 123.681 123.681 119.929 3.752 RESID 21 (T): HA 4.840 4.840 4.979 -0.139 RESID 21 (T): CA 61.503 61.503 61.245 0.258 RESID 21 (T): CB 71.965 71.965 72.141 -0.176 RESID 21 (T): H 9.428 9.428 8.821 0.607 RESID 22 (I): N 125.758 125.758 126.117 -0.359 RESID 22 (I): HA 4.124 4.124 4.527 -0.403 RESID 22 (I): CA 59.258 59.258 58.304 0.954 RESID 22 (I): CB 33.924 33.924 38.085 -4.161 RESID 22 (I): H 8.131 8.131 8.438 -0.307 RESID 23 (L): N 129.382 129.382 128.568 0.814 RESID 23 (L): HA 4.519 4.519 4.362 0.157 RESID 23 (L): CA 55.574 55.574 56.034 -0.460 RESID 23 (L): CB 42.386 42.386 41.849 0.537 RESID 23 (L): H 8.893 8.893 8.262 0.631 RESID 24 (G): N 104.715 104.715 104.803 -0.088 RESID 24 (G): CA 45.984 45.984 44.737 1.247 RESID 24 (G): H 7.559 7.559 7.541 0.018 RESID 25 (V): N 120.337 120.337 115.463 4.874 RESID 25 (V): HA 4.647 4.647 4.782 -0.135 RESID 25 (V): CA 61.477 61.477 58.982 2.495 RESID 25 (V): CB 35.733 35.733 35.496 0.237 RESID 25 (V): H 8.431 8.431 8.308 0.123 RESID 26 (S): N 121.660 121.660 116.919 4.741 RESID 26 (S): HA 4.658 4.658 4.588 0.070 RESID 26 (S): CA 56.395 56.395 58.166 -1.770 RESID 26 (S): CB 63.731 63.731 63.843 -0.112 RESID 26 (S): H 8.614 8.614 8.974 -0.360 RESID 27 (G): N 118.321 118.321 112.357 5.964 RESID 27 (G): CA 47.462 47.462 45.724 1.738 RESID 27 (G): H 8.916 8.916 8.229 0.687 RESID 28 (Q): N 124.491 124.491 123.105 1.386 RESID 28 (Q): HA 4.318 4.318 4.228 0.090 RESID 28 (Q): CA 55.105 55.105 56.607 -1.502 RESID 28 (Q): CB 29.738 29.738 28.793 0.945 RESID 28 (Q): H 8.814 8.814 8.578 0.236 RESID 29 (Q): N 117.410 117.410 119.256 -1.846 RESID 29 (Q): HA 4.663 4.663 4.422 0.241 RESID 29 (Q): CA 55.384 55.384 55.577 -0.193 RESID 29 (Q): CB 31.370 31.370 30.382 0.988 RESID 29 (Q): H 8.310 8.310 7.564 0.746 RESID 30 (V): N 123.844 123.844 122.810 1.034 RESID 30 (V): HA 4.550 4.550 4.363 0.187 RESID 30 (V): CA 60.630 60.630 60.882 -0.251 RESID 30 (V): CB 34.546 34.546 34.641 -0.095 RESID 30 (V): H 9.146 9.146 8.375 0.771 RESID 31 (R): N 128.326 128.326 128.099 0.227 RESID 31 (R): HA 4.651 4.651 4.607 0.044 RESID 31 (R): CA 55.755 55.755 55.514 0.241 RESID 31 (R): CB 31.847 31.847 31.620 0.227 RESID 31 (R): H 8.742 8.742 8.367 0.375 RESID 32 (I): N 127.673 127.673 122.848 4.825 RESID 32 (I): HA 4.633 4.633 4.811 -0.178 RESID 32 (I): CA 59.786 59.786 59.529 0.258 RESID 32 (I): CB 40.704 40.704 42.276 -1.572 RESID 32 (I): H 9.018 9.018 8.414 0.604 RESID 33 (G): N 112.593 112.593 111.067 1.526 RESID 33 (G): CA 44.712 44.712 43.843 0.869 RESID 33 (G): H 9.193 9.193 8.876 0.317 RESID 34 (I): N 125.160 125.160 120.018 5.142 RESID 34 (I): HA 4.803 4.803 4.732 0.071 RESID 34 (I): CA 60.898 60.898 60.269 0.629 RESID 34 (I): CB 41.105 41.105 42.509 -1.404 RESID 34 (I): H 9.635 9.635 8.193 1.442 RESID 35 (N): N 129.265 129.265 123.726 5.539 RESID 35 (N): HA 5.090 5.090 4.983 0.107 RESID 35 (N): CA 52.111 52.111 52.714 -0.603 RESID 35 (N): CB 40.176 40.176 41.056 -0.880 RESID 35 (N): H 9.012 9.012 8.852 0.160 RESID 36 (A): N 125.567 125.567 127.778 -2.211 RESID 36 (A): HA 5.060 5.060 5.169 -0.109 RESID 36 (A): CA 49.329 49.329 49.672 -0.343 RESID 36 (A): CB 19.983 19.983 21.034 -1.051 RESID 36 (A): H 8.239 8.239 8.159 0.080 RESID 37 (P): HA 4.409 4.409 4.576 -0.167 RESID 37 (P): CA 62.901 62.901 62.170 0.731 RESID 37 (P): CB 32.399 32.399 32.468 -0.069 RESID 38 (K): N 121.055 121.055 121.596 -0.541 RESID 38 (K): HA 3.771 3.771 4.110 -0.339 RESID 38 (K): CA 58.837 58.837 57.774 1.063 RESID 38 (K): CB 31.852 31.852 31.781 0.071 RESID 38 (K): H 8.559 8.559 8.579 -0.020 RESID 39 (D): N 113.847 113.847 118.800 -4.953 RESID 39 (D): HA 4.341 4.341 4.470 -0.129 RESID 39 (D): CA 54.031 54.031 55.205 -1.174 RESID 39 (D): CB 39.804 39.804 40.932 -1.128 RESID 39 (D): H 8.139 8.139 8.391 -0.252 RESID 40 (V): N 122.630 122.630 114.502 8.128 RESID 40 (V): HA 3.951 3.951 4.481 -0.530 RESID 40 (V): CA 61.918 61.918 59.782 2.136 RESID 40 (V): CB 31.881 31.881 35.218 -3.337 RESID 40 (V): H 8.009 8.009 7.494 0.515 RESID 41 (A): N 133.597 133.597 124.445 9.152 RESID 41 (A): HA 4.447 4.447 4.914 -0.467 RESID 41 (A): CA 52.249 52.249 51.383 0.866 RESID 41 (A): CB 19.087 19.087 20.599 -1.512 RESID 41 (A): H 8.876 8.876 8.203 0.673 RESID 42 (V): N 125.047 125.047 117.299 7.748 RESID 42 (V): HA 4.404 4.404 4.348 0.056 RESID 42 (V): CA 60.587 60.587 61.636 -1.049 RESID 42 (V): CB 33.644 33.644 32.828 0.816 RESID 42 (V): H 7.805 7.805 7.762 0.043 RESID 43 (H): N 118.998 118.998 123.783 -4.785 RESID 43 (H): HA 5.481 5.481 4.826 0.655 RESID 43 (H): CA 53.970 53.970 55.333 -1.363 RESID 43 (H): CB 37.457 37.457 32.619 4.838 RESID 43 (H): H 8.657 8.657 8.254 0.403 RESID 44 (R): N 122.532 122.532 120.972 1.560 RESID 44 (R): HA 3.929 3.929 4.382 -0.453 RESID 44 (R): CA 58.401 58.401 55.967 2.434 RESID 44 (R): H 8.949 8.949 8.620 0.329 RESID 45 (E): N 126.110 126.110 121.932 4.178 RESID 45 (E): HA 4.351 4.351 3.987 0.364 RESID 45 (E): CA 59.692 59.692 59.437 0.255 RESID 45 (E): CB 30.052 30.052 29.658 0.394 RESID 45 (E): H 7.878 7.878 8.953 -1.075 RESID 46 (E): N 118.207 118.207 118.766 -0.559 RESID 46 (E): HA 4.251 4.251 4.155 0.096 RESID 46 (E): CA 58.705 58.705 59.103 -0.398 RESID 46 (E): CB 27.062 27.062 29.372 -2.310 RESID 46 (E): H 10.784 10.784 8.531 2.253 RESID 47 (I): N 122.316 122.316 119.893 2.423 RESID 47 (I): HA 3.827 3.827 3.838 -0.011 RESID 47 (I): CA 61.180 61.180 63.272 -2.092 RESID 47 (I): CB 34.717 34.717 37.800 -3.083 RESID 47 (I): H 7.229 7.229 7.695 -0.466 RESID 48 (Y): N 122.269 122.269 122.244 0.025 RESID 48 (Y): HA 3.645 3.645 4.000 -0.355 RESID 48 (Y): CA 62.072 62.072 61.942 0.130 RESID 48 (Y): CB 39.049 39.049 38.221 0.828 RESID 48 (Y): H 8.124 8.124 8.056 0.068 RESID 49 (Q): N 115.409 115.409 117.515 -2.106 RESID 49 (Q): HA 3.836 3.836 4.002 -0.166 RESID 49 (Q): CA 58.471 58.471 58.060 0.411 RESID 49 (Q): CB 28.183 28.183 28.445 -0.262 RESID 49 (Q): H 8.604 8.604 7.965 0.639 RESID 50 (R): N 120.065 120.065 117.652 2.413 RESID 50 (R): HA 3.989 3.989 4.243 -0.254 RESID 50 (R): CA 59.002 59.002 57.544 1.458 RESID 50 (R): CB 30.411 30.411 30.561 -0.150 RESID 50 (R): H 7.165 7.165 7.646 -0.481 RESID 51 (I): N 120.716 120.716 119.476 1.240 RESID 51 (I): HA 3.617 3.617 3.996 -0.379 RESID 51 (I): CA 64.243 64.243 63.103 1.140 RESID 51 (I): CB 38.001 38.001 38.862 -0.861 RESID 51 (I): H 7.884 7.884 7.793 0.091 RESID 52 (Q): N 118.921 118.921 119.133 -0.212 RESID 52 (Q): HA 3.807 3.807 4.097 -0.290 RESID 52 (Q): CA 57.372 57.372 56.076 1.296 RESID 52 (Q): CB 28.185 28.185 27.302 0.883 RESID 52 (Q): H 7.905 7.905 7.730 0.175 RESID 53 (A): N 120.638 120.638 120.377 0.261 RESID 53 (A): HA 4.169 4.169 4.184 -0.015 RESID 53 (A): CA 53.093 53.093 52.874 0.219 RESID 53 (A): CB 18.574 18.574 18.793 -0.219 RESID 53 (A): H 7.601 7.601 7.897 -0.296 RESID 54 (G): N 105.799 105.799 104.993 0.806 RESID 54 (G): CA 45.517 45.517 45.115 0.402 RESID 54 (G): H 7.720 7.720 7.553 0.167 RESID 55 (L): N 120.711 120.711 115.061 5.650 RESID 55 (L): HA 4.322 4.322 4.866 -0.544 RESID 55 (L): CA 55.256 55.256 54.915 0.341 RESID 55 (L): CB 42.263 42.263 42.051 0.212 RESID 55 (L): H 7.687 7.687 7.559 0.128 RESID 56 (T): N 113.068 113.068 116.773 -3.705 RESID 56 (T): HA 4.245 4.245 4.203 0.042 RESID 56 (T): CA 61.383 61.383 63.834 -2.451 RESID 56 (T): CB 69.836 69.836 68.872 0.964 RESID 56 (T): H 7.746 7.746 8.007 -0.261 RESID 57 (A): N 127.221 127.221 123.131 4.090 RESID 57 (A): HA 4.491 4.491 4.773 -0.282 RESID 57 (A): CA 50.540 50.540 50.218 0.322 RESID 57 (A): CB 18.338 18.338 19.078 -0.740 RESID 57 (A): H 8.065 8.065 7.617 0.448 RESID 58 (P): HA 4.315 4.315 4.236 0.079 RESID 58 (P): CA 63.349 63.349 63.949 -0.600 RESID 58 (P): CB 31.930 31.930 32.136 -0.206 N HA C CA CB H RESID 3 (I): 5.889 0.561 ----- -1.202 -0.975 1.926 RESID 4 (L): -0.357 0.019 ----- -1.261 3.016 0.778 RESID 5 (T): ----- 0.786 ----- -0.521 -0.241 ----- RESID 6 (R): 3.732 0.530 ----- -0.401 5.436 1.007 RESID 7 (K): 1.113 0.407 ----- -0.740 -1.052 0.441 RESID 8 (V): -0.314 -0.649 ----- 2.567 1.134 -0.558 RESID 9 (G): 0.181 ----- ----- -0.308 ----- -0.106 RESID 10 (E): 0.565 0.116 ----- 1.171 0.044 0.490 RESID 11 (S): -0.691 0.532 ----- 0.591 0.642 0.200 RESID 12 (I): 3.820 -0.208 ----- 0.336 0.273 0.441 RESID 13 (N): 5.889 -0.024 ----- 0.823 -0.515 0.924 RESID 14 (I): 3.072 -0.036 ----- -0.090 -3.078 0.033 RESID 15 (G): 2.186 ----- ----- -0.259 ----- 0.445 RESID 16 (D): -0.520 0.215 ----- 1.240 0.978 0.381 RESID 17 (D): -4.288 -0.128 ----- 0.154 -1.478 0.290 RESID 18 (I): -1.583 0.022 ----- 0.054 -2.406 -0.550 RESID 19 (T): 2.105 0.086 ----- -0.374 -0.873 0.052 RESID 20 (I): 2.021 0.047 ----- -0.449 -1.725 -0.176 RESID 21 (T): 3.752 -0.139 ----- 0.258 -0.176 0.607 RESID 22 (I): -0.359 -0.403 ----- 0.954 -4.161 -0.307 RESID 23 (L): 0.814 0.157 ----- -0.460 0.537 0.631 RESID 24 (G): -0.088 ----- ----- 1.247 ----- 0.018 RESID 25 (V): 4.874 -0.135 ----- 2.495 0.237 0.123 RESID 26 (S): 4.741 0.070 ----- -1.770 -0.112 -0.360 RESID 27 (G): 5.964 ----- ----- 1.738 ----- 0.687 RESID 28 (Q): 1.386 0.090 ----- -1.502 0.945 0.236 RESID 29 (Q): -1.846 0.241 ----- -0.193 0.988 0.746 RESID 30 (V): 1.034 0.187 ----- -0.251 -0.095 0.771 RESID 31 (R): 0.227 0.044 ----- 0.241 0.227 0.375 RESID 32 (I): 4.825 -0.178 ----- 0.258 -1.572 0.604 RESID 33 (G): 1.526 ----- ----- 0.869 ----- 0.317 RESID 34 (I): 5.142 0.071 ----- 0.629 -1.404 1.442 RESID 35 (N): 5.539 0.107 ----- -0.603 -0.880 0.160 RESID 36 (A): -2.211 -0.109 ----- -0.343 -1.051 0.080 RESID 37 (P): ----- -0.167 ----- 0.731 -0.069 ----- RESID 38 (K): -0.541 -0.339 ----- 1.063 0.071 -0.020 RESID 39 (D): -4.953 -0.129 ----- -1.174 -1.128 -0.252 RESID 40 (V): 8.128 -0.530 ----- 2.136 -3.337 0.515 RESID 41 (A): 9.152 -0.467 ----- 0.866 -1.512 0.673 RESID 42 (V): 7.748 0.056 ----- -1.049 0.816 0.043 RESID 43 (H): -4.785 0.655 ----- -1.363 4.838 0.403 RESID 44 (R): 1.560 -0.453 ----- 2.434 ----- 0.329 RESID 45 (E): 4.178 0.364 ----- 0.255 0.394 -1.075 RESID 46 (E): -0.559 0.096 ----- -0.398 -2.310 2.253 RESID 47 (I): 2.423 -0.011 ----- -2.092 -3.083 -0.466 RESID 48 (Y): 0.025 -0.355 ----- 0.130 0.828 0.068 RESID 49 (Q): -2.106 -0.166 ----- 0.411 -0.262 0.639 RESID 50 (R): 2.413 -0.254 ----- 1.458 -0.150 -0.481 RESID 51 (I): 1.240 -0.379 ----- 1.140 -0.861 0.091 RESID 52 (Q): -0.212 -0.290 ----- 1.296 0.883 0.175 RESID 53 (A): 0.261 -0.015 ----- 0.219 -0.219 -0.296 RESID 54 (G): 0.806 ----- ----- 0.402 ----- 0.167 RESID 55 (L): 5.650 -0.544 ----- 0.341 0.212 0.128 RESID 56 (T): -3.705 0.042 ----- -2.451 0.964 -0.261 RESID 57 (A): 4.090 -0.282 ----- 0.322 -0.740 0.448 RESID 58 (P): ----- 0.079 ----- -0.600 -0.206 ----- DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 54 Average Difference: -1.622 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 62 Average Difference: 0.010 +/- 0.336 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: 1.098 ppm Count: 57 Average Difference: -0.147 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.724 ppm Count: 50 Average Difference: 0.246 +/- 1.724 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 54 Average Difference: -0.281 +/- 0.578 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.094 -1.277 RESID 2 (L): HA 4.481 4.481 4.815 -0.334 RESID 2 (L): CA 54.502 54.502 55.140 -0.638 RESID 2 (L): CB 42.410 42.410 42.631 -0.221 RESID 2 (L): H 8.411 8.411 8.470 -0.059 RESID 3 (I): N 130.687 130.687 124.772 5.915 RESID 3 (I): HA 4.979 4.979 4.424 0.555 RESID 3 (I): CA 60.021 60.021 61.214 -1.193 RESID 3 (I): CB 37.984 37.984 39.028 -1.044 RESID 3 (I): H 10.326 10.326 8.401 1.925 RESID 4 (L): N 123.391 123.391 123.729 -0.338 RESID 4 (L): HA 4.783 4.783 4.781 0.002 RESID 4 (L): CA 52.591 52.591 53.836 -1.245 RESID 4 (L): CB 46.491 46.491 43.364 3.127 RESID 4 (L): H 8.793 8.793 8.036 0.757 RESID 5 (T): HA 5.491 5.491 4.741 0.750 RESID 5 (T): CA 61.148 61.148 61.658 -0.510 RESID 5 (T): CB 69.731 69.731 70.165 -0.434 RESID 6 (R): N 125.087 125.087 121.949 3.138 RESID 6 (R): HA 4.965 4.965 4.502 0.463 RESID 6 (R): CA 55.121 55.121 55.360 -0.239 RESID 6 (R): CB 38.407 38.407 33.290 5.117 RESID 6 (R): H 9.367 9.367 8.376 0.991 RESID 7 (K): N 123.260 123.260 121.231 2.029 RESID 7 (K): HA 5.098 5.098 4.752 0.346 RESID 7 (K): CA 54.249 54.249 54.863 -0.614 RESID 7 (K): CB 34.255 34.255 35.553 -1.298 RESID 7 (K): H 9.406 9.406 9.304 0.102 RESID 8 (V): N 118.507 118.507 118.106 0.401 RESID 8 (V): HA 3.307 3.307 3.830 -0.523 RESID 8 (V): CA 65.977 65.977 63.692 2.285 RESID 8 (V): CB 31.572 31.572 30.971 0.601 RESID 8 (V): H 7.764 7.764 8.406 -0.642 RESID 9 (G): N 116.023 116.023 114.338 1.685 RESID 9 (G): CA 44.575 44.575 44.849 -0.274 RESID 9 (G): H 9.238 9.238 9.165 0.073 RESID 10 (E): N 119.392 119.392 120.063 -0.671 RESID 10 (E): HA 4.892 4.892 4.737 0.155 RESID 10 (E): CA 55.758 55.758 54.622 1.136 RESID 10 (E): CB 32.841 32.841 32.200 0.641 RESID 10 (E): H 8.401 8.401 7.866 0.535 RESID 11 (S): N 112.280 112.280 113.088 -0.808 RESID 11 (S): HA 5.870 5.870 5.297 0.573 RESID 11 (S): CA 57.964 57.964 57.170 0.794 RESID 11 (S): CB 66.971 66.971 66.095 0.876 RESID 11 (S): H 8.618 8.618 8.345 0.273 RESID 12 (I): N 124.303 124.303 119.893 4.410 RESID 12 (I): HA 4.354 4.354 4.500 -0.146 RESID 12 (I): CA 59.981 59.981 60.148 -0.167 RESID 12 (I): CB 42.755 42.755 42.977 -0.222 RESID 12 (I): H 9.328 9.328 8.947 0.381 RESID 13 (N): N 126.189 126.189 121.021 5.168 RESID 13 (N): HA 5.017 5.017 5.253 -0.236 RESID 13 (N): CA 53.399 53.399 52.253 1.146 RESID 13 (N): CB 41.442 41.442 42.089 -0.647 RESID 13 (N): H 9.395 9.395 8.409 0.986 RESID 14 (I): N 123.998 123.998 120.405 3.593 RESID 14 (I): HA 4.445 4.445 4.423 0.022 RESID 14 (I): CA 60.539 60.539 60.735 -0.196 RESID 14 (I): CB 38.509 38.509 41.583 -3.074 RESID 14 (I): H 8.455 8.455 8.476 -0.021 RESID 15 (G): N 115.223 115.223 113.602 1.621 RESID 15 (G): CA 45.948 45.948 46.243 -0.295 RESID 15 (G): H 9.039 9.039 8.603 0.436 RESID 16 (D): N 120.438 120.438 120.989 -0.551 RESID 16 (D): HA 4.912 4.912 4.692 0.220 RESID 16 (D): CA 55.306 55.306 54.071 1.235 RESID 16 (D): CB 42.366 42.366 41.427 0.939 RESID 16 (D): H 8.714 8.714 8.342 0.372 RESID 17 (D): N 115.581 115.581 119.914 -4.333 RESID 17 (D): HA 4.728 4.728 4.857 -0.129 RESID 17 (D): CA 54.179 54.179 54.052 0.127 RESID 17 (D): CB 42.533 42.533 44.047 -1.514 RESID 17 (D): H 8.158 8.158 7.857 0.301 RESID 18 (I): N 118.645 118.645 120.112 -1.467 RESID 18 (I): HA 5.188 5.188 5.049 0.139 RESID 18 (I): CA 60.085 60.085 60.391 -0.306 RESID 18 (I): CB 39.696 39.696 42.102 -2.406 RESID 18 (I): H 7.180 7.180 7.660 -0.480 RESID 19 (T): N 122.845 122.845 121.062 1.783 RESID 19 (T): HA 5.117 5.117 5.005 0.112 RESID 19 (T): CA 61.009 61.009 61.589 -0.580 RESID 19 (T): CB 71.661 71.661 72.332 -0.671 RESID 19 (T): H 8.970 8.970 8.824 0.146 RESID 20 (I): N 123.857 123.857 121.829 2.028 RESID 20 (I): HA 4.892 4.892 4.906 -0.014 RESID 20 (I): CA 58.951 58.951 59.396 -0.445 RESID 20 (I): CB 40.338 40.338 42.235 -1.897 RESID 20 (I): H 8.954 8.954 9.108 -0.154 RESID 21 (T): N 123.681 123.681 119.132 4.549 RESID 21 (T): HA 4.840 4.840 4.931 -0.091 RESID 21 (T): CA 61.503 61.503 61.341 0.162 RESID 21 (T): CB 71.965 71.965 72.225 -0.260 RESID 21 (T): H 9.428 9.428 8.801 0.627 RESID 22 (I): N 125.758 125.758 126.287 -0.529 RESID 22 (I): HA 4.124 4.124 4.544 -0.420 RESID 22 (I): CA 59.258 59.258 58.241 1.017 RESID 22 (I): CB 33.924 33.924 37.858 -3.934 RESID 22 (I): H 8.131 8.131 8.443 -0.312 RESID 23 (L): N 129.382 129.382 127.987 1.395 RESID 23 (L): HA 4.519 4.519 4.289 0.230 RESID 23 (L): CA 55.574 55.574 56.223 -0.649 RESID 23 (L): CB 42.386 42.386 41.658 0.728 RESID 23 (L): H 8.893 8.893 8.234 0.659 RESID 24 (G): N 104.715 104.715 104.250 0.465 RESID 24 (G): CA 45.984 45.984 44.949 1.035 RESID 24 (G): H 7.559 7.559 7.548 0.011 RESID 25 (V): N 120.337 120.337 119.289 1.048 RESID 25 (V): HA 4.647 4.647 4.741 -0.094 RESID 25 (V): CA 61.477 61.477 60.272 1.205 RESID 25 (V): CB 35.733 35.733 34.878 0.855 RESID 25 (V): H 8.431 8.431 8.313 0.118 RESID 26 (S): N 121.660 121.660 124.379 -2.719 RESID 26 (S): HA 4.658 4.658 4.730 -0.072 RESID 26 (S): CA 56.395 56.395 57.931 -1.536 RESID 26 (S): CB 63.731 63.731 63.689 0.042 RESID 26 (S): H 8.614 8.614 9.152 -0.538 RESID 27 (G): N 118.321 118.321 112.737 5.584 RESID 27 (G): CA 47.462 47.462 46.052 1.410 RESID 27 (G): H 8.916 8.916 8.504 0.412 RESID 28 (Q): N 124.491 124.491 122.978 1.513 RESID 28 (Q): HA 4.318 4.318 4.249 0.069 RESID 28 (Q): CA 55.105 55.105 56.520 -1.415 RESID 28 (Q): CB 29.738 29.738 28.743 0.995 RESID 28 (Q): H 8.814 8.814 8.576 0.238 RESID 29 (Q): N 117.410 117.410 119.677 -2.267 RESID 29 (Q): HA 4.663 4.663 4.412 0.251 RESID 29 (Q): CA 55.384 55.384 55.841 -0.457 RESID 29 (Q): CB 31.370 31.370 30.219 1.151 RESID 29 (Q): H 8.310 8.310 7.541 0.769 RESID 30 (V): N 123.844 123.844 122.418 1.426 RESID 30 (V): HA 4.550 4.550 4.428 0.122 RESID 30 (V): CA 60.630 60.630 61.552 -0.922 RESID 30 (V): CB 34.546 34.546 34.347 0.199 RESID 30 (V): H 9.146 9.146 8.380 0.766 RESID 31 (R): N 128.326 128.326 127.987 0.339 RESID 31 (R): HA 4.651 4.651 4.698 -0.047 RESID 31 (R): CA 55.755 55.755 55.109 0.646 RESID 31 (R): CB 31.847 31.847 31.924 -0.077 RESID 31 (R): H 8.742 8.742 8.343 0.399 RESID 32 (I): N 127.673 127.673 123.948 3.725 RESID 32 (I): HA 4.633 4.633 4.717 -0.084 RESID 32 (I): CA 59.786 59.786 59.497 0.289 RESID 32 (I): CB 40.704 40.704 42.005 -1.300 RESID 32 (I): H 9.018 9.018 8.444 0.574 RESID 33 (G): N 112.593 112.593 111.960 0.633 RESID 33 (G): CA 44.712 44.712 43.369 1.343 RESID 33 (G): H 9.193 9.193 8.819 0.374 RESID 34 (I): N 125.160 125.160 121.132 4.028 RESID 34 (I): HA 4.803 4.803 4.655 0.148 RESID 34 (I): CA 60.898 60.898 60.315 0.583 RESID 34 (I): CB 41.105 41.105 42.251 -1.146 RESID 34 (I): H 9.635 9.635 8.374 1.261 RESID 35 (N): N 129.265 129.265 124.197 5.068 RESID 35 (N): HA 5.090 5.090 4.965 0.125 RESID 35 (N): CA 52.111 52.111 52.991 -0.880 RESID 35 (N): CB 40.176 40.176 40.964 -0.788 RESID 35 (N): H 9.012 9.012 8.740 0.272 RESID 36 (A): N 125.567 125.567 127.685 -2.118 RESID 36 (A): HA 5.060 5.060 5.175 -0.115 RESID 36 (A): CA 49.329 49.329 49.611 -0.282 RESID 36 (A): CB 19.983 19.983 21.025 -1.042 RESID 36 (A): H 8.239 8.239 8.142 0.097 RESID 37 (P): HA 4.409 4.409 4.611 -0.202 RESID 37 (P): CA 62.901 62.901 62.258 0.643 RESID 37 (P): CB 32.399 32.399 32.280 0.119 RESID 38 (K): N 121.055 121.055 121.271 -0.216 RESID 38 (K): HA 3.771 3.771 4.143 -0.372 RESID 38 (K): CA 58.837 58.837 57.748 1.089 RESID 38 (K): CB 31.852 31.852 31.868 -0.016 RESID 38 (K): H 8.559 8.559 8.570 -0.011 RESID 39 (D): N 113.847 113.847 119.036 -5.189 RESID 39 (D): HA 4.341 4.341 4.492 -0.151 RESID 39 (D): CA 54.031 54.031 55.164 -1.133 RESID 39 (D): CB 39.804 39.804 40.954 -1.150 RESID 39 (D): H 8.139 8.139 8.399 -0.260 RESID 40 (V): N 122.630 122.630 114.753 7.877 RESID 40 (V): HA 3.951 3.951 4.472 -0.521 RESID 40 (V): CA 61.918 61.918 59.713 2.205 RESID 40 (V): CB 31.881 31.881 35.103 -3.223 RESID 40 (V): H 8.009 8.009 7.472 0.537 RESID 41 (A): N 133.597 133.597 125.061 8.536 RESID 41 (A): HA 4.447 4.447 4.948 -0.501 RESID 41 (A): CA 52.249 52.249 51.237 1.012 RESID 41 (A): CB 19.087 19.087 20.255 -1.168 RESID 41 (A): H 8.876 8.876 8.258 0.618 RESID 42 (V): N 125.047 125.047 118.795 6.252 RESID 42 (V): HA 4.404 4.404 4.425 -0.021 RESID 42 (V): CA 60.587 60.587 61.347 -0.760 RESID 42 (V): CB 33.644 33.644 33.267 0.377 RESID 42 (V): H 7.805 7.805 7.914 -0.109 RESID 43 (H): N 118.998 118.998 124.285 -5.287 RESID 43 (H): HA 5.481 5.481 4.938 0.543 RESID 43 (H): CA 53.970 53.970 55.459 -1.488 RESID 43 (H): CB 37.457 37.457 32.165 5.292 RESID 43 (H): H 8.657 8.657 8.328 0.329 RESID 44 (R): N 122.532 122.532 121.200 1.332 RESID 44 (R): HA 3.929 3.929 4.501 -0.572 RESID 44 (R): CA 58.401 58.401 55.514 2.887 RESID 44 (R): H 8.949 8.949 8.590 0.359 RESID 45 (E): N 126.110 126.110 121.887 4.223 RESID 45 (E): HA 4.351 4.351 3.999 0.352 RESID 45 (E): CA 59.692 59.692 59.718 -0.026 RESID 45 (E): CB 30.052 30.052 29.577 0.475 RESID 45 (E): H 7.878 7.878 8.940 -1.062 RESID 46 (E): N 118.207 118.207 117.409 0.798 RESID 46 (E): HA 4.251 4.251 4.177 0.074 RESID 46 (E): CA 58.705 58.705 58.699 0.006 RESID 46 (E): CB 27.062 27.062 29.280 -2.218 RESID 46 (E): H 10.784 10.784 8.534 2.250 RESID 47 (I): N 122.316 122.316 118.436 3.880 RESID 47 (I): HA 3.827 3.827 4.013 -0.186 RESID 47 (I): CA 61.180 61.180 61.986 -0.806 RESID 47 (I): CB 34.717 34.717 38.425 -3.708 RESID 47 (I): H 7.229 7.229 7.789 -0.560 RESID 48 (Y): N 122.269 122.269 122.980 -0.711 RESID 48 (Y): HA 3.645 3.645 4.060 -0.415 RESID 48 (Y): CA 62.072 62.072 61.601 0.471 RESID 48 (Y): CB 39.049 39.049 38.394 0.655 RESID 48 (Y): H 8.124 8.124 8.136 -0.012 RESID 49 (Q): N 115.409 115.409 115.765 -0.356 RESID 49 (Q): HA 3.836 3.836 4.028 -0.192 RESID 49 (Q): CA 58.471 58.471 57.941 0.530 RESID 49 (Q): CB 28.183 28.183 28.561 -0.378 RESID 49 (Q): H 8.604 8.604 7.835 0.769 RESID 50 (R): N 120.065 120.065 116.809 3.256 RESID 50 (R): HA 3.989 3.989 4.254 -0.265 RESID 50 (R): CA 59.002 59.002 56.967 2.035 RESID 50 (R): CB 30.411 30.411 30.363 0.048 RESID 50 (R): H 7.165 7.165 7.579 -0.414 RESID 51 (I): N 120.716 120.716 118.787 1.929 RESID 51 (I): HA 3.617 3.617 3.988 -0.371 RESID 51 (I): CA 64.243 64.243 62.885 1.358 RESID 51 (I): CB 38.001 38.001 38.745 -0.744 RESID 51 (I): H 7.884 7.884 7.329 0.555 RESID 52 (Q): N 118.921 118.921 119.336 -0.415 RESID 52 (Q): HA 3.807 3.807 4.004 -0.197 RESID 52 (Q): CA 57.372 57.372 57.045 0.327 RESID 52 (Q): CB 28.185 28.185 27.595 0.590 RESID 52 (Q): H 7.905 7.905 7.447 0.458 RESID 53 (A): N 120.638 120.638 120.198 0.440 RESID 53 (A): HA 4.169 4.169 4.121 0.048 RESID 53 (A): CA 53.093 53.093 52.921 0.172 RESID 53 (A): CB 18.574 18.574 18.577 -0.003 RESID 53 (A): H 7.601 7.601 7.739 -0.138 RESID 54 (G): N 105.799 105.799 103.784 2.015 RESID 54 (G): CA 45.517 45.517 45.016 0.501 RESID 54 (G): H 7.720 7.720 7.787 -0.067 RESID 55 (L): N 120.711 120.711 117.054 3.657 RESID 55 (L): HA 4.322 4.322 5.053 -0.731 RESID 55 (L): CA 55.256 55.256 53.592 1.664 RESID 55 (L): CB 42.263 42.263 42.913 -0.650 RESID 55 (L): H 7.687 7.687 7.953 -0.266 RESID 56 (T): N 113.068 113.068 112.660 0.408 RESID 56 (T): HA 4.245 4.245 4.409 -0.164 RESID 56 (T): CA 61.383 61.383 61.863 -0.480 RESID 56 (T): CB 69.836 69.836 69.397 0.438 RESID 56 (T): H 7.746 7.746 8.237 -0.491 RESID 57 (A): N 127.221 127.221 123.639 3.582 RESID 57 (A): HA 4.491 4.491 4.778 -0.287 RESID 57 (A): CA 50.540 50.540 50.192 0.348 RESID 57 (A): CB 18.338 18.338 20.703 -2.365 RESID 57 (A): H 8.065 8.065 7.421 0.644 RESID 58 (P): HA 4.315 4.315 4.214 0.101 RESID 58 (P): CA 63.349 63.349 64.123 -0.774 RESID 58 (P): CB 31.930 31.930 32.216 -0.286 N HA C CA CB H RESID 3 (I): 5.915 0.555 ----- -1.193 -1.044 1.925 RESID 4 (L): -0.338 0.002 ----- -1.245 3.127 0.757 RESID 5 (T): ----- 0.750 ----- -0.510 -0.434 ----- RESID 6 (R): 3.138 0.463 ----- -0.239 5.117 0.991 RESID 7 (K): 2.029 0.346 ----- -0.614 -1.298 0.102 RESID 8 (V): 0.401 -0.523 ----- 2.285 0.601 -0.642 RESID 9 (G): 1.685 ----- ----- -0.274 ----- 0.073 RESID 10 (E): -0.671 0.155 ----- 1.136 0.641 0.535 RESID 11 (S): -0.808 0.573 ----- 0.794 0.876 0.273 RESID 12 (I): 4.410 -0.146 ----- -0.167 -0.222 0.381 RESID 13 (N): 5.168 -0.236 ----- 1.146 -0.647 0.986 RESID 14 (I): 3.593 0.022 ----- -0.196 -3.074 -0.021 RESID 15 (G): 1.621 ----- ----- -0.295 ----- 0.436 RESID 16 (D): -0.551 0.220 ----- 1.235 0.939 0.372 RESID 17 (D): -4.333 -0.129 ----- 0.127 -1.514 0.301 RESID 18 (I): -1.467 0.139 ----- -0.306 -2.406 -0.480 RESID 19 (T): 1.783 0.112 ----- -0.580 -0.671 0.146 RESID 20 (I): 2.028 -0.014 ----- -0.445 -1.897 -0.154 RESID 21 (T): 4.549 -0.091 ----- 0.162 -0.260 0.627 RESID 22 (I): -0.529 -0.420 ----- 1.017 -3.934 -0.312 RESID 23 (L): 1.395 0.230 ----- -0.649 0.728 0.659 RESID 24 (G): 0.465 ----- ----- 1.035 ----- 0.011 RESID 25 (V): 1.048 -0.094 ----- 1.205 0.855 0.118 RESID 26 (S): -2.719 -0.072 ----- -1.536 0.042 -0.538 RESID 27 (G): 5.584 ----- ----- 1.410 ----- 0.412 RESID 28 (Q): 1.513 0.069 ----- -1.415 0.995 0.238 RESID 29 (Q): -2.267 0.251 ----- -0.457 1.151 0.769 RESID 30 (V): 1.426 0.122 ----- -0.922 0.199 0.766 RESID 31 (R): 0.339 -0.047 ----- 0.646 -0.077 0.399 RESID 32 (I): 3.725 -0.084 ----- 0.289 -1.300 0.574 RESID 33 (G): 0.633 ----- ----- 1.343 ----- 0.374 RESID 34 (I): 4.028 0.148 ----- 0.583 -1.146 1.261 RESID 35 (N): 5.068 0.125 ----- -0.880 -0.788 0.272 RESID 36 (A): -2.118 -0.115 ----- -0.282 -1.042 0.097 RESID 37 (P): ----- -0.202 ----- 0.643 0.119 ----- RESID 38 (K): -0.216 -0.372 ----- 1.089 -0.016 -0.011 RESID 39 (D): -5.189 -0.151 ----- -1.133 -1.150 -0.260 RESID 40 (V): 7.877 -0.521 ----- 2.205 -3.223 0.537 RESID 41 (A): 8.536 -0.501 ----- 1.012 -1.168 0.618 RESID 42 (V): 6.252 -0.021 ----- -0.760 0.377 -0.109 RESID 43 (H): -5.287 0.543 ----- -1.488 5.292 0.329 RESID 44 (R): 1.332 -0.572 ----- 2.887 ----- 0.359 RESID 45 (E): 4.223 0.352 ----- -0.026 0.475 -1.062 RESID 46 (E): 0.798 0.074 ----- 0.006 -2.218 2.250 RESID 47 (I): 3.880 -0.186 ----- -0.806 -3.708 -0.560 RESID 48 (Y): -0.711 -0.415 ----- 0.471 0.655 -0.012 RESID 49 (Q): -0.356 -0.192 ----- 0.530 -0.378 0.769 RESID 50 (R): 3.256 -0.265 ----- 2.035 0.048 -0.414 RESID 51 (I): 1.929 -0.371 ----- 1.358 -0.744 0.555 RESID 52 (Q): -0.415 -0.197 ----- 0.327 0.590 0.458 RESID 53 (A): 0.440 0.048 ----- 0.172 -0.003 -0.138 RESID 54 (G): 2.015 ----- ----- 0.501 ----- -0.067 RESID 55 (L): 3.657 -0.731 ----- 1.664 -0.650 -0.266 RESID 56 (T): 0.408 -0.164 ----- -0.480 0.438 -0.491 RESID 57 (A): 3.582 -0.287 ----- 0.348 -2.365 0.644 RESID 58 (P): ----- 0.101 ----- -0.774 -0.286 ----- DATA CS_STAT_INFO N RMS: 3.300 ppm Count: 54 Average Difference: -1.490 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 62 Average Difference: 0.019 +/- 0.341 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: 1.034 ppm Count: 57 Average Difference: -0.199 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.762 ppm Count: 50 Average Difference: 0.292 +/- 1.755 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 54 Average Difference: -0.274 +/- 0.587 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 124.848 -0.031 RESID 2 (L): HA 4.481 4.481 4.851 -0.370 RESID 2 (L): CA 54.502 54.502 54.886 -0.384 RESID 2 (L): CB 42.410 42.410 42.812 -0.402 RESID 2 (L): H 8.411 8.411 8.373 0.038 RESID 3 (I): N 130.687 130.687 123.847 6.840 RESID 3 (I): HA 4.979 4.979 4.462 0.517 RESID 3 (I): CA 60.021 60.021 61.274 -1.253 RESID 3 (I): CB 37.984 37.984 39.943 -1.959 RESID 3 (I): H 10.326 10.326 8.397 1.929 RESID 4 (L): N 123.391 123.391 123.695 -0.304 RESID 4 (L): HA 4.783 4.783 4.781 0.002 RESID 4 (L): CA 52.591 52.591 53.840 -1.249 RESID 4 (L): CB 46.491 46.491 43.544 2.947 RESID 4 (L): H 8.793 8.793 8.033 0.760 RESID 5 (T): HA 5.491 5.491 4.692 0.799 RESID 5 (T): CA 61.148 61.148 61.736 -0.588 RESID 5 (T): CB 69.731 69.731 70.177 -0.446 RESID 6 (R): N 125.087 125.087 121.374 3.713 RESID 6 (R): HA 4.965 4.965 4.673 0.292 RESID 6 (R): CA 55.121 55.121 55.050 0.071 RESID 6 (R): CB 38.407 38.407 33.351 5.056 RESID 6 (R): H 9.367 9.367 8.410 0.957 RESID 7 (K): N 123.260 123.260 121.326 1.934 RESID 7 (K): HA 5.098 5.098 4.643 0.455 RESID 7 (K): CA 54.249 54.249 55.049 -0.800 RESID 7 (K): CB 34.255 34.255 35.150 -0.895 RESID 7 (K): H 9.406 9.406 9.134 0.272 RESID 8 (V): N 118.507 118.507 119.306 -0.799 RESID 8 (V): HA 3.307 3.307 3.919 -0.612 RESID 8 (V): CA 65.977 65.977 63.715 2.261 RESID 8 (V): CB 31.572 31.572 30.077 1.495 RESID 8 (V): H 7.764 7.764 8.420 -0.656 RESID 9 (G): N 116.023 116.023 116.795 -0.772 RESID 9 (G): CA 44.575 44.575 44.782 -0.207 RESID 9 (G): H 9.238 9.238 9.191 0.047 RESID 10 (E): N 119.392 119.392 121.264 -1.872 RESID 10 (E): HA 4.892 4.892 4.563 0.329 RESID 10 (E): CA 55.758 55.758 56.012 -0.254 RESID 10 (E): CB 32.841 32.841 31.271 1.570 RESID 10 (E): H 8.401 8.401 8.217 0.184 RESID 11 (S): N 112.280 112.280 113.070 -0.790 RESID 11 (S): HA 5.870 5.870 5.324 0.546 RESID 11 (S): CA 57.964 57.964 56.886 1.078 RESID 11 (S): CB 66.971 66.971 66.184 0.787 RESID 11 (S): H 8.618 8.618 8.299 0.319 RESID 12 (I): N 124.303 124.303 118.524 5.779 RESID 12 (I): HA 4.354 4.354 4.546 -0.192 RESID 12 (I): CA 59.981 59.981 59.987 -0.006 RESID 12 (I): CB 42.755 42.755 42.526 0.229 RESID 12 (I): H 9.328 9.328 8.813 0.515 RESID 13 (N): N 126.189 126.189 119.678 6.511 RESID 13 (N): HA 5.017 5.017 5.309 -0.292 RESID 13 (N): CA 53.399 53.399 52.208 1.191 RESID 13 (N): CB 41.442 41.442 41.936 -0.494 RESID 13 (N): H 9.395 9.395 8.386 1.009 RESID 14 (I): N 123.998 123.998 120.357 3.641 RESID 14 (I): HA 4.445 4.445 4.396 0.049 RESID 14 (I): CA 60.539 60.539 60.807 -0.268 RESID 14 (I): CB 38.509 38.509 41.330 -2.821 RESID 14 (I): H 8.455 8.455 8.926 -0.471 RESID 15 (G): N 115.223 115.223 114.407 0.816 RESID 15 (G): CA 45.948 45.948 46.483 -0.534 RESID 15 (G): H 9.039 9.039 8.860 0.179 RESID 16 (D): N 120.438 120.438 116.496 3.942 RESID 16 (D): HA 4.912 4.912 4.276 0.636 RESID 16 (D): CA 55.306 55.306 55.633 -0.327 RESID 16 (D): CB 42.366 42.366 40.334 2.032 RESID 16 (D): H 8.714 8.714 8.182 0.532 RESID 17 (D): N 115.581 115.581 114.952 0.629 RESID 17 (D): HA 4.728 4.728 4.757 -0.029 RESID 17 (D): CA 54.179 54.179 54.233 -0.054 RESID 17 (D): CB 42.533 42.533 43.520 -0.987 RESID 17 (D): H 8.158 8.158 7.734 0.424 RESID 18 (I): N 118.645 118.645 119.803 -1.158 RESID 18 (I): HA 5.188 5.188 4.991 0.197 RESID 18 (I): CA 60.085 60.085 60.266 -0.180 RESID 18 (I): CB 39.696 39.696 42.403 -2.707 RESID 18 (I): H 7.180 7.180 8.091 -0.911 RESID 19 (T): N 122.845 122.845 121.264 1.581 RESID 19 (T): HA 5.117 5.117 5.003 0.114 RESID 19 (T): CA 61.009 61.009 61.552 -0.543 RESID 19 (T): CB 71.661 71.661 72.057 -0.396 RESID 19 (T): H 8.970 8.970 8.667 0.303 RESID 20 (I): N 123.857 123.857 122.399 1.458 RESID 20 (I): HA 4.892 4.892 5.039 -0.147 RESID 20 (I): CA 58.951 58.951 59.237 -0.286 RESID 20 (I): CB 40.338 40.338 42.091 -1.753 RESID 20 (I): H 8.954 8.954 8.988 -0.034 RESID 21 (T): N 123.681 123.681 120.460 3.221 RESID 21 (T): HA 4.840 4.840 4.878 -0.038 RESID 21 (T): CA 61.503 61.503 61.582 -0.079 RESID 21 (T): CB 71.965 71.965 71.569 0.396 RESID 21 (T): H 9.428 9.428 8.891 0.537 RESID 22 (I): N 125.758 125.758 129.019 -3.261 RESID 22 (I): HA 4.124 4.124 4.192 -0.068 RESID 22 (I): CA 59.258 59.258 59.492 -0.234 RESID 22 (I): CB 33.924 33.924 37.537 -3.613 RESID 22 (I): H 8.131 8.131 8.397 -0.266 RESID 23 (L): N 129.382 129.382 129.909 -0.527 RESID 23 (L): HA 4.519 4.519 4.187 0.332 RESID 23 (L): CA 55.574 55.574 55.757 -0.183 RESID 23 (L): CB 42.386 42.386 41.922 0.464 RESID 23 (L): H 8.893 8.893 8.195 0.698 RESID 24 (G): N 104.715 104.715 104.445 0.270 RESID 24 (G): CA 45.984 45.984 44.888 1.097 RESID 24 (G): H 7.559 7.559 7.586 -0.027 RESID 25 (V): N 120.337 120.337 115.734 4.603 RESID 25 (V): HA 4.647 4.647 4.964 -0.317 RESID 25 (V): CA 61.477 61.477 59.581 1.896 RESID 25 (V): CB 35.733 35.733 35.353 0.380 RESID 25 (V): H 8.431 8.431 8.289 0.142 RESID 26 (S): N 121.660 121.660 118.213 3.447 RESID 26 (S): HA 4.658 4.658 4.720 -0.062 RESID 26 (S): CA 56.395 56.395 58.300 -1.905 RESID 26 (S): CB 63.731 63.731 64.365 -0.634 RESID 26 (S): H 8.614 8.614 8.834 -0.220 RESID 27 (G): N 118.321 118.321 113.193 5.128 RESID 27 (G): CA 47.462 47.462 45.462 2.000 RESID 27 (G): H 8.916 8.916 8.196 0.720 RESID 28 (Q): N 124.491 124.491 122.306 2.185 RESID 28 (Q): HA 4.318 4.318 4.228 0.090 RESID 28 (Q): CA 55.105 55.105 56.291 -1.186 RESID 28 (Q): CB 29.738 29.738 28.753 0.985 RESID 28 (Q): H 8.814 8.814 8.596 0.218 RESID 29 (Q): N 117.410 117.410 119.805 -2.395 RESID 29 (Q): HA 4.663 4.663 4.359 0.304 RESID 29 (Q): CA 55.384 55.384 55.983 -0.599 RESID 29 (Q): CB 31.370 31.370 30.144 1.226 RESID 29 (Q): H 8.310 8.310 7.542 0.768 RESID 30 (V): N 123.844 123.844 123.281 0.563 RESID 30 (V): HA 4.550 4.550 4.444 0.106 RESID 30 (V): CA 60.630 60.630 60.942 -0.312 RESID 30 (V): CB 34.546 34.546 34.212 0.334 RESID 30 (V): H 9.146 9.146 8.336 0.810 RESID 31 (R): N 128.326 128.326 128.664 -0.338 RESID 31 (R): HA 4.651 4.651 4.602 0.049 RESID 31 (R): CA 55.755 55.755 55.403 0.352 RESID 31 (R): CB 31.847 31.847 31.851 -0.004 RESID 31 (R): H 8.742 8.742 8.359 0.383 RESID 32 (I): N 127.673 127.673 123.187 4.486 RESID 32 (I): HA 4.633 4.633 4.848 -0.215 RESID 32 (I): CA 59.786 59.786 59.396 0.390 RESID 32 (I): CB 40.704 40.704 42.126 -1.422 RESID 32 (I): H 9.018 9.018 8.393 0.625 RESID 33 (G): N 112.593 112.593 111.728 0.865 RESID 33 (G): CA 44.712 44.712 43.382 1.330 RESID 33 (G): H 9.193 9.193 8.873 0.320 RESID 34 (I): N 125.160 125.160 121.221 3.939 RESID 34 (I): HA 4.803 4.803 4.841 -0.038 RESID 34 (I): CA 60.898 60.898 60.186 0.712 RESID 34 (I): CB 41.105 41.105 42.563 -1.458 RESID 34 (I): H 9.635 9.635 8.348 1.287 RESID 35 (N): N 129.265 129.265 124.120 5.145 RESID 35 (N): HA 5.090 5.090 4.939 0.151 RESID 35 (N): CA 52.111 52.111 52.894 -0.783 RESID 35 (N): CB 40.176 40.176 40.751 -0.575 RESID 35 (N): H 9.012 9.012 8.847 0.165 RESID 36 (A): N 125.567 125.567 127.766 -2.199 RESID 36 (A): HA 5.060 5.060 5.161 -0.101 RESID 36 (A): CA 49.329 49.329 49.539 -0.210 RESID 36 (A): CB 19.983 19.983 20.940 -0.957 RESID 36 (A): H 8.239 8.239 8.134 0.105 RESID 37 (P): HA 4.409 4.409 4.608 -0.199 RESID 37 (P): CA 62.901 62.901 62.256 0.645 RESID 37 (P): CB 32.399 32.399 32.283 0.116 RESID 38 (K): N 121.055 121.055 121.510 -0.455 RESID 38 (K): HA 3.771 3.771 4.238 -0.467 RESID 38 (K): CA 58.837 58.837 57.743 1.094 RESID 38 (K): CB 31.852 31.852 31.877 -0.025 RESID 38 (K): H 8.559 8.559 8.575 -0.016 RESID 39 (D): N 113.847 113.847 119.023 -5.176 RESID 39 (D): HA 4.341 4.341 4.484 -0.143 RESID 39 (D): CA 54.031 54.031 55.257 -1.226 RESID 39 (D): CB 39.804 39.804 40.993 -1.189 RESID 39 (D): H 8.139 8.139 8.392 -0.253 RESID 40 (V): N 122.630 122.630 114.783 7.847 RESID 40 (V): HA 3.951 3.951 4.493 -0.542 RESID 40 (V): CA 61.918 61.918 59.762 2.156 RESID 40 (V): CB 31.881 31.881 35.162 -3.281 RESID 40 (V): H 8.009 8.009 7.501 0.508 RESID 41 (A): N 133.597 133.597 124.214 9.383 RESID 41 (A): HA 4.447 4.447 4.885 -0.438 RESID 41 (A): CA 52.249 52.249 51.366 0.883 RESID 41 (A): CB 19.087 19.087 20.748 -1.661 RESID 41 (A): H 8.876 8.876 8.186 0.690 RESID 42 (V): N 125.047 125.047 117.287 7.760 RESID 42 (V): HA 4.404 4.404 4.285 0.119 RESID 42 (V): CA 60.587 60.587 61.564 -0.977 RESID 42 (V): CB 33.644 33.644 32.660 0.984 RESID 42 (V): H 7.805 7.805 7.687 0.118 RESID 43 (H): N 118.998 118.998 122.968 -3.970 RESID 43 (H): HA 5.481 5.481 4.759 0.722 RESID 43 (H): CA 53.970 53.970 55.096 -1.126 RESID 43 (H): CB 37.457 37.457 31.785 5.672 RESID 43 (H): H 8.657 8.657 8.134 0.523 RESID 44 (R): N 122.532 122.532 121.418 1.114 RESID 44 (R): HA 3.929 3.929 4.253 -0.324 RESID 44 (R): CA 58.401 58.401 56.183 2.218 RESID 44 (R): H 8.949 8.949 8.721 0.228 RESID 45 (E): N 126.110 126.110 122.862 3.248 RESID 45 (E): HA 4.351 4.351 4.008 0.343 RESID 45 (E): CA 59.692 59.692 59.821 -0.129 RESID 45 (E): CB 30.052 30.052 29.797 0.255 RESID 45 (E): H 7.878 7.878 8.900 -1.022 RESID 46 (E): N 118.207 118.207 115.790 2.417 RESID 46 (E): HA 4.251 4.251 4.217 0.034 RESID 46 (E): CA 58.705 58.705 58.453 0.253 RESID 46 (E): CB 27.062 27.062 29.118 -2.056 RESID 46 (E): H 10.784 10.784 8.721 2.063 RESID 47 (I): N 122.316 122.316 118.882 3.434 RESID 47 (I): HA 3.827 3.827 4.034 -0.207 RESID 47 (I): CA 61.180 61.180 61.030 0.150 RESID 47 (I): CB 34.717 34.717 37.541 -2.824 RESID 47 (I): H 7.229 7.229 7.542 -0.313 RESID 48 (Y): N 122.269 122.269 122.929 -0.660 RESID 48 (Y): HA 3.645 3.645 4.023 -0.378 RESID 48 (Y): CA 62.072 62.072 61.730 0.342 RESID 48 (Y): CB 39.049 39.049 38.166 0.883 RESID 48 (Y): H 8.124 8.124 8.528 -0.404 RESID 49 (Q): N 115.409 115.409 116.605 -1.196 RESID 49 (Q): HA 3.836 3.836 3.932 -0.096 RESID 49 (Q): CA 58.471 58.471 57.937 0.534 RESID 49 (Q): CB 28.183 28.183 28.364 -0.181 RESID 49 (Q): H 8.604 8.604 7.975 0.629 RESID 50 (R): N 120.065 120.065 117.256 2.809 RESID 50 (R): HA 3.989 3.989 4.209 -0.220 RESID 50 (R): CA 59.002 59.002 57.380 1.622 RESID 50 (R): CB 30.411 30.411 30.223 0.188 RESID 50 (R): H 7.165 7.165 7.551 -0.386 RESID 51 (I): N 120.716 120.716 119.657 1.059 RESID 51 (I): HA 3.617 3.617 4.042 -0.425 RESID 51 (I): CA 64.243 64.243 62.733 1.510 RESID 51 (I): CB 38.001 38.001 38.819 -0.818 RESID 51 (I): H 7.884 7.884 7.727 0.157 RESID 52 (Q): N 118.921 118.921 118.747 0.174 RESID 52 (Q): HA 3.807 3.807 3.976 -0.169 RESID 52 (Q): CA 57.372 57.372 56.407 0.965 RESID 52 (Q): CB 28.185 28.185 26.969 1.216 RESID 52 (Q): H 7.905 7.905 7.903 0.002 RESID 53 (A): N 120.638 120.638 120.070 0.568 RESID 53 (A): HA 4.169 4.169 4.178 -0.009 RESID 53 (A): CA 53.093 53.093 52.681 0.412 RESID 53 (A): CB 18.574 18.574 18.709 -0.135 RESID 53 (A): H 7.601 7.601 7.698 -0.097 RESID 54 (G): N 105.799 105.799 103.756 2.043 RESID 54 (G): CA 45.517 45.517 44.910 0.607 RESID 54 (G): H 7.720 7.720 7.619 0.101 RESID 55 (L): N 120.711 120.711 120.948 -0.237 RESID 55 (L): HA 4.322 4.322 4.197 0.125 RESID 55 (L): CA 55.256 55.256 55.931 -0.675 RESID 55 (L): CB 42.263 42.263 41.510 0.754 RESID 55 (L): H 7.687 7.687 8.094 -0.407 RESID 56 (T): N 113.068 113.068 109.776 3.292 RESID 56 (T): HA 4.245 4.245 4.156 0.089 RESID 56 (T): CA 61.383 61.383 63.455 -2.072 RESID 56 (T): CB 69.836 69.836 69.111 0.725 RESID 56 (T): H 7.746 7.746 7.882 -0.136 RESID 57 (A): N 127.221 127.221 123.744 3.477 RESID 57 (A): HA 4.491 4.491 4.650 -0.159 RESID 57 (A): CA 50.540 50.540 50.788 -0.249 RESID 57 (A): CB 18.338 18.338 18.987 -0.649 RESID 57 (A): H 8.065 8.065 7.380 0.685 RESID 58 (P): HA 4.315 4.315 4.229 0.086 RESID 58 (P): CA 63.349 63.349 64.267 -0.918 RESID 58 (P): CB 31.930 31.930 32.297 -0.367 N HA C CA CB H RESID 3 (I): 6.840 0.517 ----- -1.253 -1.959 1.929 RESID 4 (L): -0.304 0.002 ----- -1.249 2.947 0.760 RESID 5 (T): ----- 0.799 ----- -0.588 -0.446 ----- RESID 6 (R): 3.713 0.292 ----- 0.071 5.056 0.957 RESID 7 (K): 1.934 0.455 ----- -0.800 -0.895 0.272 RESID 8 (V): -0.799 -0.612 ----- 2.261 1.495 -0.656 RESID 9 (G): -0.772 ----- ----- -0.207 ----- 0.047 RESID 10 (E): -1.872 0.329 ----- -0.254 1.570 0.184 RESID 11 (S): -0.790 0.546 ----- 1.078 0.787 0.319 RESID 12 (I): 5.779 -0.192 ----- -0.006 0.229 0.515 RESID 13 (N): 6.511 -0.292 ----- 1.191 -0.494 1.009 RESID 14 (I): 3.641 0.049 ----- -0.268 -2.821 -0.471 RESID 15 (G): 0.816 ----- ----- -0.534 ----- 0.179 RESID 16 (D): 3.942 0.636 ----- -0.327 2.032 0.532 RESID 17 (D): 0.629 -0.029 ----- -0.054 -0.987 0.424 RESID 18 (I): -1.158 0.197 ----- -0.180 -2.707 -0.911 RESID 19 (T): 1.581 0.114 ----- -0.543 -0.396 0.303 RESID 20 (I): 1.458 -0.147 ----- -0.286 -1.753 -0.034 RESID 21 (T): 3.221 -0.038 ----- -0.079 0.396 0.537 RESID 22 (I): -3.261 -0.068 ----- -0.234 -3.613 -0.266 RESID 23 (L): -0.527 0.332 ----- -0.183 0.464 0.698 RESID 24 (G): 0.270 ----- ----- 1.097 ----- -0.027 RESID 25 (V): 4.603 -0.317 ----- 1.896 0.380 0.142 RESID 26 (S): 3.447 -0.062 ----- -1.905 -0.634 -0.220 RESID 27 (G): 5.128 ----- ----- 2.000 ----- 0.720 RESID 28 (Q): 2.185 0.090 ----- -1.186 0.985 0.218 RESID 29 (Q): -2.395 0.304 ----- -0.599 1.226 0.768 RESID 30 (V): 0.563 0.106 ----- -0.312 0.334 0.810 RESID 31 (R): -0.338 0.049 ----- 0.352 -0.004 0.383 RESID 32 (I): 4.486 -0.215 ----- 0.390 -1.422 0.625 RESID 33 (G): 0.865 ----- ----- 1.330 ----- 0.320 RESID 34 (I): 3.939 -0.038 ----- 0.712 -1.458 1.287 RESID 35 (N): 5.145 0.151 ----- -0.783 -0.575 0.165 RESID 36 (A): -2.199 -0.101 ----- -0.210 -0.957 0.105 RESID 37 (P): ----- -0.199 ----- 0.645 0.116 ----- RESID 38 (K): -0.455 -0.467 ----- 1.094 -0.025 -0.016 RESID 39 (D): -5.176 -0.143 ----- -1.226 -1.189 -0.253 RESID 40 (V): 7.847 -0.542 ----- 2.156 -3.281 0.508 RESID 41 (A): 9.383 -0.438 ----- 0.883 -1.661 0.690 RESID 42 (V): 7.760 0.119 ----- -0.977 0.984 0.118 RESID 43 (H): -3.970 0.722 ----- -1.126 5.672 0.523 RESID 44 (R): 1.114 -0.324 ----- 2.218 ----- 0.228 RESID 45 (E): 3.248 0.343 ----- -0.129 0.255 -1.022 RESID 46 (E): 2.417 0.034 ----- 0.253 -2.056 2.063 RESID 47 (I): 3.434 -0.207 ----- 0.150 -2.824 -0.313 RESID 48 (Y): -0.660 -0.378 ----- 0.342 0.883 -0.404 RESID 49 (Q): -1.196 -0.096 ----- 0.534 -0.181 0.629 RESID 50 (R): 2.809 -0.220 ----- 1.622 0.188 -0.386 RESID 51 (I): 1.059 -0.425 ----- 1.510 -0.818 0.157 RESID 52 (Q): 0.174 -0.169 ----- 0.965 1.216 0.002 RESID 53 (A): 0.568 -0.009 ----- 0.412 -0.135 -0.097 RESID 54 (G): 2.043 ----- ----- 0.607 ----- 0.101 RESID 55 (L): -0.237 0.125 ----- -0.675 0.754 -0.407 RESID 56 (T): 3.292 0.089 ----- -2.072 0.725 -0.136 RESID 57 (A): 3.477 -0.159 ----- -0.249 -0.649 0.685 RESID 58 (P): ----- 0.086 ----- -0.918 -0.367 ----- DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 54 Average Difference: -1.726 +/- 3.073 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 62 Average Difference: -0.022 +/- 0.345 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: 1.015 ppm Count: 57 Average Difference: -0.105 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 50 Average Difference: 0.120 +/- 1.777 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 54 Average Difference: -0.265 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.678 -1.861 RESID 2 (L): HA 4.481 4.481 4.836 -0.355 RESID 2 (L): CA 54.502 54.502 55.155 -0.653 RESID 2 (L): CB 42.410 42.410 42.638 -0.228 RESID 2 (L): H 8.411 8.411 8.547 -0.136 RESID 3 (I): N 130.687 130.687 124.480 6.207 RESID 3 (I): HA 4.979 4.979 4.327 0.652 RESID 3 (I): CA 60.021 60.021 61.107 -1.086 RESID 3 (I): CB 37.984 37.984 38.857 -0.873 RESID 3 (I): H 10.326 10.326 8.408 1.918 RESID 4 (L): N 123.391 123.391 124.876 -1.485 RESID 4 (L): HA 4.783 4.783 4.781 0.002 RESID 4 (L): CA 52.591 52.591 53.880 -1.289 RESID 4 (L): CB 46.491 46.491 43.626 2.865 RESID 4 (L): H 8.793 8.793 8.188 0.605 RESID 5 (T): HA 5.491 5.491 4.714 0.777 RESID 5 (T): CA 61.148 61.148 61.881 -0.733 RESID 5 (T): CB 69.731 69.731 70.146 -0.415 RESID 6 (R): N 125.087 125.087 121.136 3.951 RESID 6 (R): HA 4.965 4.965 4.612 0.353 RESID 6 (R): CA 55.121 55.121 55.116 0.005 RESID 6 (R): CB 38.407 38.407 33.552 4.855 RESID 6 (R): H 9.367 9.367 8.355 1.012 RESID 7 (K): N 123.260 123.260 120.766 2.494 RESID 7 (K): HA 5.098 5.098 4.656 0.442 RESID 7 (K): CA 54.249 54.249 55.073 -0.824 RESID 7 (K): CB 34.255 34.255 35.383 -1.128 RESID 7 (K): H 9.406 9.406 9.067 0.339 RESID 8 (V): N 118.507 118.507 118.413 0.094 RESID 8 (V): HA 3.307 3.307 3.870 -0.563 RESID 8 (V): CA 65.977 65.977 63.235 2.742 RESID 8 (V): CB 31.572 31.572 31.249 0.323 RESID 8 (V): H 7.764 7.764 8.285 -0.521 RESID 9 (G): N 116.023 116.023 114.463 1.560 RESID 9 (G): CA 44.575 44.575 44.891 -0.316 RESID 9 (G): H 9.238 9.238 9.161 0.078 RESID 10 (E): N 119.392 119.392 119.647 -0.255 RESID 10 (E): HA 4.892 4.892 4.790 0.102 RESID 10 (E): CA 55.758 55.758 54.301 1.457 RESID 10 (E): CB 32.841 32.841 32.429 0.411 RESID 10 (E): H 8.401 8.401 7.893 0.508 RESID 11 (S): N 112.280 112.280 113.566 -1.286 RESID 11 (S): HA 5.870 5.870 5.352 0.518 RESID 11 (S): CA 57.964 57.964 57.215 0.749 RESID 11 (S): CB 66.971 66.971 66.239 0.732 RESID 11 (S): H 8.618 8.618 8.385 0.233 RESID 12 (I): N 124.303 124.303 119.830 4.473 RESID 12 (I): HA 4.354 4.354 4.529 -0.175 RESID 12 (I): CA 59.981 59.981 60.173 -0.192 RESID 12 (I): CB 42.755 42.755 42.737 0.018 RESID 12 (I): H 9.328 9.328 8.971 0.357 RESID 13 (N): N 126.189 126.189 119.985 6.204 RESID 13 (N): HA 5.017 5.017 5.260 -0.243 RESID 13 (N): CA 53.399 53.399 52.619 0.780 RESID 13 (N): CB 41.442 41.442 41.944 -0.502 RESID 13 (N): H 9.395 9.395 8.478 0.917 RESID 14 (I): N 123.998 123.998 121.271 2.727 RESID 14 (I): HA 4.445 4.445 4.469 -0.024 RESID 14 (I): CA 60.539 60.539 60.667 -0.128 RESID 14 (I): CB 38.509 38.509 41.304 -2.795 RESID 14 (I): H 8.455 8.455 8.533 -0.078 RESID 15 (G): N 115.223 115.223 113.493 1.730 RESID 15 (G): CA 45.948 45.948 46.573 -0.625 RESID 15 (G): H 9.039 9.039 8.606 0.433 RESID 16 (D): N 120.438 120.438 121.967 -1.529 RESID 16 (D): HA 4.912 4.912 4.730 0.182 RESID 16 (D): CA 55.306 55.306 54.455 0.851 RESID 16 (D): CB 42.366 42.366 41.415 0.951 RESID 16 (D): H 8.714 8.714 8.237 0.477 RESID 17 (D): N 115.581 115.581 119.124 -3.543 RESID 17 (D): HA 4.728 4.728 4.834 -0.106 RESID 17 (D): CA 54.179 54.179 54.471 -0.292 RESID 17 (D): CB 42.533 42.533 43.535 -1.002 RESID 17 (D): H 8.158 8.158 7.839 0.319 RESID 18 (I): N 118.645 118.645 120.086 -1.441 RESID 18 (I): HA 5.188 5.188 5.049 0.139 RESID 18 (I): CA 60.085 60.085 60.161 -0.076 RESID 18 (I): CB 39.696 39.696 42.236 -2.540 RESID 18 (I): H 7.180 7.180 7.726 -0.546 RESID 19 (T): N 122.845 122.845 121.105 1.740 RESID 19 (T): HA 5.117 5.117 5.012 0.105 RESID 19 (T): CA 61.009 61.009 61.425 -0.416 RESID 19 (T): CB 71.661 71.661 72.340 -0.679 RESID 19 (T): H 8.970 8.970 8.594 0.376 RESID 20 (I): N 123.857 123.857 122.407 1.450 RESID 20 (I): HA 4.892 4.892 4.950 -0.058 RESID 20 (I): CA 58.951 58.951 59.182 -0.231 RESID 20 (I): CB 40.338 40.338 42.263 -1.925 RESID 20 (I): H 8.954 8.954 8.989 -0.035 RESID 21 (T): N 123.681 123.681 120.287 3.394 RESID 21 (T): HA 4.840 4.840 4.917 -0.077 RESID 21 (T): CA 61.503 61.503 61.652 -0.149 RESID 21 (T): CB 71.965 71.965 71.698 0.267 RESID 21 (T): H 9.428 9.428 8.877 0.551 RESID 22 (I): N 125.758 125.758 129.085 -3.327 RESID 22 (I): HA 4.124 4.124 4.267 -0.143 RESID 22 (I): CA 59.258 59.258 59.154 0.104 RESID 22 (I): CB 33.924 33.924 37.597 -3.673 RESID 22 (I): H 8.131 8.131 8.422 -0.291 RESID 23 (L): N 129.382 129.382 129.922 -0.540 RESID 23 (L): HA 4.519 4.519 4.192 0.327 RESID 23 (L): CA 55.574 55.574 55.787 -0.213 RESID 23 (L): CB 42.386 42.386 41.892 0.494 RESID 23 (L): H 8.893 8.893 8.216 0.677 RESID 24 (G): N 104.715 104.715 104.792 -0.077 RESID 24 (G): CA 45.984 45.984 44.939 1.045 RESID 24 (G): H 7.559 7.559 7.541 0.018 RESID 25 (V): N 120.337 120.337 115.347 4.990 RESID 25 (V): HA 4.647 4.647 4.985 -0.338 RESID 25 (V): CA 61.477 61.477 58.959 2.518 RESID 25 (V): CB 35.733 35.733 36.099 -0.366 RESID 25 (V): H 8.431 8.431 8.275 0.156 RESID 26 (S): N 121.660 121.660 117.729 3.931 RESID 26 (S): HA 4.658 4.658 4.602 0.056 RESID 26 (S): CA 56.395 56.395 58.257 -1.862 RESID 26 (S): CB 63.731 63.731 64.099 -0.368 RESID 26 (S): H 8.614 8.614 8.562 0.052 RESID 27 (G): N 118.321 118.321 114.944 3.377 RESID 27 (G): CA 47.462 47.462 46.129 1.333 RESID 27 (G): H 8.916 8.916 8.534 0.382 RESID 28 (Q): N 124.491 124.491 123.492 0.999 RESID 28 (Q): HA 4.318 4.318 4.516 -0.198 RESID 28 (Q): CA 55.105 55.105 55.380 -0.275 RESID 28 (Q): CB 29.738 29.738 29.210 0.528 RESID 28 (Q): H 8.814 8.814 8.537 0.277 RESID 29 (Q): N 117.410 117.410 120.160 -2.750 RESID 29 (Q): HA 4.663 4.663 4.411 0.252 RESID 29 (Q): CA 55.384 55.384 55.774 -0.390 RESID 29 (Q): CB 31.370 31.370 29.881 1.489 RESID 29 (Q): H 8.310 8.310 7.575 0.735 RESID 30 (V): N 123.844 123.844 121.692 2.152 RESID 30 (V): HA 4.550 4.550 4.575 -0.025 RESID 30 (V): CA 60.630 60.630 61.319 -0.689 RESID 30 (V): CB 34.546 34.546 33.116 1.430 RESID 30 (V): H 9.146 9.146 8.394 0.752 RESID 31 (R): N 128.326 128.326 128.332 -0.006 RESID 31 (R): HA 4.651 4.651 4.473 0.178 RESID 31 (R): CA 55.755 55.755 55.892 -0.137 RESID 31 (R): CB 31.847 31.847 31.470 0.377 RESID 31 (R): H 8.742 8.742 8.239 0.503 RESID 32 (I): N 127.673 127.673 122.619 5.054 RESID 32 (I): HA 4.633 4.633 4.907 -0.274 RESID 32 (I): CA 59.786 59.786 59.426 0.360 RESID 32 (I): CB 40.704 40.704 41.939 -1.235 RESID 32 (I): H 9.018 9.018 8.328 0.690 RESID 33 (G): N 112.593 112.593 112.328 0.265 RESID 33 (G): CA 44.712 44.712 43.658 1.054 RESID 33 (G): H 9.193 9.193 9.019 0.174 RESID 34 (I): N 125.160 125.160 120.935 4.225 RESID 34 (I): HA 4.803 4.803 4.774 0.029 RESID 34 (I): CA 60.898 60.898 60.243 0.655 RESID 34 (I): CB 41.105 41.105 42.498 -1.393 RESID 34 (I): H 9.635 9.635 8.180 1.455 RESID 35 (N): N 129.265 129.265 124.089 5.176 RESID 35 (N): HA 5.090 5.090 4.956 0.134 RESID 35 (N): CA 52.111 52.111 52.988 -0.877 RESID 35 (N): CB 40.176 40.176 40.816 -0.640 RESID 35 (N): H 9.012 9.012 8.734 0.278 RESID 36 (A): N 125.567 125.567 127.522 -1.955 RESID 36 (A): HA 5.060 5.060 5.138 -0.078 RESID 36 (A): CA 49.329 49.329 49.711 -0.382 RESID 36 (A): CB 19.983 19.983 20.973 -0.990 RESID 36 (A): H 8.239 8.239 8.110 0.129 RESID 37 (P): HA 4.409 4.409 4.616 -0.207 RESID 37 (P): CA 62.901 62.901 62.219 0.682 RESID 37 (P): CB 32.399 32.399 32.246 0.153 RESID 38 (K): N 121.055 121.055 121.496 -0.441 RESID 38 (K): HA 3.771 3.771 4.115 -0.344 RESID 38 (K): CA 58.837 58.837 57.806 1.031 RESID 38 (K): CB 31.852 31.852 31.803 0.049 RESID 38 (K): H 8.559 8.559 8.579 -0.020 RESID 39 (D): N 113.847 113.847 118.802 -4.955 RESID 39 (D): HA 4.341 4.341 4.474 -0.133 RESID 39 (D): CA 54.031 54.031 55.182 -1.151 RESID 39 (D): CB 39.804 39.804 40.935 -1.131 RESID 39 (D): H 8.139 8.139 8.395 -0.256 RESID 40 (V): N 122.630 122.630 114.549 8.081 RESID 40 (V): HA 3.951 3.951 4.475 -0.524 RESID 40 (V): CA 61.918 61.918 59.724 2.194 RESID 40 (V): CB 31.881 31.881 35.236 -3.355 RESID 40 (V): H 8.009 8.009 7.489 0.520 RESID 41 (A): N 133.597 133.597 124.608 8.989 RESID 41 (A): HA 4.447 4.447 4.896 -0.449 RESID 41 (A): CA 52.249 52.249 51.363 0.886 RESID 41 (A): CB 19.087 19.087 20.627 -1.540 RESID 41 (A): H 8.876 8.876 8.186 0.690 RESID 42 (V): N 125.047 125.047 117.781 7.266 RESID 42 (V): HA 4.404 4.404 4.272 0.132 RESID 42 (V): CA 60.587 60.587 61.631 -1.044 RESID 42 (V): CB 33.644 33.644 32.494 1.150 RESID 42 (V): H 7.805 7.805 7.686 0.119 RESID 43 (H): N 118.998 118.998 123.767 -4.769 RESID 43 (H): HA 5.481 5.481 4.744 0.737 RESID 43 (H): CA 53.970 53.970 55.384 -1.414 RESID 43 (H): CB 37.457 37.457 32.021 5.436 RESID 43 (H): H 8.657 8.657 8.196 0.461 RESID 44 (R): N 122.532 122.532 122.010 0.522 RESID 44 (R): HA 3.929 3.929 4.266 -0.337 RESID 44 (R): CA 58.401 58.401 56.249 2.151 RESID 44 (R): H 8.949 8.949 8.649 0.300 RESID 45 (E): N 126.110 126.110 124.021 2.089 RESID 45 (E): HA 4.351 4.351 4.003 0.348 RESID 45 (E): CA 59.692 59.692 59.704 -0.012 RESID 45 (E): CB 30.052 30.052 29.629 0.423 RESID 45 (E): H 7.878 7.878 8.978 -1.100 RESID 46 (E): N 118.207 118.207 118.352 -0.145 RESID 46 (E): HA 4.251 4.251 4.171 0.080 RESID 46 (E): CA 58.705 58.705 59.161 -0.456 RESID 46 (E): CB 27.062 27.062 29.397 -2.335 RESID 46 (E): H 10.784 10.784 8.669 2.115 RESID 47 (I): N 122.316 122.316 119.095 3.221 RESID 47 (I): HA 3.827 3.827 3.884 -0.057 RESID 47 (I): CA 61.180 61.180 62.158 -0.978 RESID 47 (I): CB 34.717 34.717 36.694 -1.977 RESID 47 (I): H 7.229 7.229 7.644 -0.415 RESID 48 (Y): N 122.269 122.269 121.992 0.277 RESID 48 (Y): HA 3.645 3.645 4.047 -0.402 RESID 48 (Y): CA 62.072 62.072 61.841 0.231 RESID 48 (Y): CB 39.049 39.049 38.156 0.893 RESID 48 (Y): H 8.124 8.124 8.359 -0.235 RESID 49 (Q): N 115.409 115.409 115.725 -0.316 RESID 49 (Q): HA 3.836 3.836 4.030 -0.194 RESID 49 (Q): CA 58.471 58.471 58.026 0.445 RESID 49 (Q): CB 28.183 28.183 28.488 -0.305 RESID 49 (Q): H 8.604 8.604 7.792 0.812 RESID 50 (R): N 120.065 120.065 116.657 3.408 RESID 50 (R): HA 3.989 3.989 4.248 -0.259 RESID 50 (R): CA 59.002 59.002 56.882 2.120 RESID 50 (R): CB 30.411 30.411 30.324 0.087 RESID 50 (R): H 7.165 7.165 7.510 -0.345 RESID 51 (I): N 120.716 120.716 118.118 2.598 RESID 51 (I): HA 3.617 3.617 4.063 -0.446 RESID 51 (I): CA 64.243 64.243 62.373 1.870 RESID 51 (I): CB 38.001 38.001 39.072 -1.071 RESID 51 (I): H 7.884 7.884 7.511 0.373 RESID 52 (Q): N 118.921 118.921 118.907 0.014 RESID 52 (Q): HA 3.807 3.807 3.946 -0.139 RESID 52 (Q): CA 57.372 57.372 56.417 0.955 RESID 52 (Q): CB 28.185 28.185 27.322 0.863 RESID 52 (Q): H 7.905 7.905 7.895 0.010 RESID 53 (A): N 120.638 120.638 120.242 0.396 RESID 53 (A): HA 4.169 4.169 4.181 -0.012 RESID 53 (A): CA 53.093 53.093 52.745 0.348 RESID 53 (A): CB 18.574 18.574 18.801 -0.227 RESID 53 (A): H 7.601 7.601 7.695 -0.094 RESID 54 (G): N 105.799 105.799 104.422 1.377 RESID 54 (G): CA 45.517 45.517 44.971 0.546 RESID 54 (G): H 7.720 7.720 7.813 -0.093 RESID 55 (L): N 120.711 120.711 117.286 3.425 RESID 55 (L): HA 4.322 4.322 5.054 -0.732 RESID 55 (L): CA 55.256 55.256 53.700 1.556 RESID 55 (L): CB 42.263 42.263 43.218 -0.955 RESID 55 (L): H 7.687 7.687 8.012 -0.325 RESID 56 (T): N 113.068 113.068 107.266 5.802 RESID 56 (T): HA 4.245 4.245 4.449 -0.204 RESID 56 (T): CA 61.383 61.383 61.615 -0.232 RESID 56 (T): CB 69.836 69.836 69.662 0.174 RESID 56 (T): H 7.746 7.746 8.244 -0.498 RESID 57 (A): N 127.221 127.221 123.964 3.257 RESID 57 (A): HA 4.491 4.491 4.822 -0.331 RESID 57 (A): CA 50.540 50.540 50.536 0.004 RESID 57 (A): CB 18.338 18.338 20.827 -2.489 RESID 57 (A): H 8.065 8.065 7.569 0.496 RESID 58 (P): HA 4.315 4.315 4.211 0.104 RESID 58 (P): CA 63.349 63.349 64.080 -0.731 RESID 58 (P): CB 31.930 31.930 32.171 -0.241 N HA C CA CB H RESID 3 (I): 6.207 0.652 ----- -1.086 -0.873 1.918 RESID 4 (L): -1.485 0.002 ----- -1.289 2.865 0.605 RESID 5 (T): ----- 0.777 ----- -0.733 -0.415 ----- RESID 6 (R): 3.951 0.353 ----- 0.005 4.855 1.012 RESID 7 (K): 2.494 0.442 ----- -0.824 -1.128 0.339 RESID 8 (V): 0.094 -0.563 ----- 2.742 0.323 -0.521 RESID 9 (G): 1.560 ----- ----- -0.316 ----- 0.078 RESID 10 (E): -0.255 0.102 ----- 1.457 0.411 0.508 RESID 11 (S): -1.286 0.518 ----- 0.749 0.732 0.233 RESID 12 (I): 4.473 -0.175 ----- -0.192 0.018 0.357 RESID 13 (N): 6.204 -0.243 ----- 0.780 -0.502 0.917 RESID 14 (I): 2.727 -0.024 ----- -0.128 -2.795 -0.078 RESID 15 (G): 1.730 ----- ----- -0.625 ----- 0.433 RESID 16 (D): -1.529 0.182 ----- 0.851 0.951 0.477 RESID 17 (D): -3.543 -0.106 ----- -0.292 -1.002 0.319 RESID 18 (I): -1.441 0.139 ----- -0.076 -2.540 -0.546 RESID 19 (T): 1.740 0.105 ----- -0.416 -0.679 0.376 RESID 20 (I): 1.450 -0.058 ----- -0.231 -1.925 -0.035 RESID 21 (T): 3.394 -0.077 ----- -0.149 0.267 0.551 RESID 22 (I): -3.327 -0.143 ----- 0.104 -3.673 -0.291 RESID 23 (L): -0.540 0.327 ----- -0.213 0.494 0.677 RESID 24 (G): -0.077 ----- ----- 1.045 ----- 0.018 RESID 25 (V): 4.990 -0.338 ----- 2.518 -0.366 0.156 RESID 26 (S): 3.931 0.056 ----- -1.862 -0.368 0.052 RESID 27 (G): 3.377 ----- ----- 1.333 ----- 0.382 RESID 28 (Q): 0.999 -0.198 ----- -0.275 0.528 0.277 RESID 29 (Q): -2.750 0.252 ----- -0.390 1.489 0.735 RESID 30 (V): 2.152 -0.025 ----- -0.689 1.430 0.752 RESID 31 (R): -0.006 0.178 ----- -0.137 0.377 0.503 RESID 32 (I): 5.054 -0.274 ----- 0.360 -1.235 0.690 RESID 33 (G): 0.265 ----- ----- 1.054 ----- 0.174 RESID 34 (I): 4.225 0.029 ----- 0.655 -1.393 1.455 RESID 35 (N): 5.176 0.134 ----- -0.877 -0.640 0.278 RESID 36 (A): -1.955 -0.078 ----- -0.382 -0.990 0.129 RESID 37 (P): ----- -0.207 ----- 0.682 0.153 ----- RESID 38 (K): -0.441 -0.344 ----- 1.031 0.049 -0.020 RESID 39 (D): -4.955 -0.133 ----- -1.151 -1.131 -0.256 RESID 40 (V): 8.081 -0.524 ----- 2.194 -3.355 0.520 RESID 41 (A): 8.989 -0.449 ----- 0.886 -1.540 0.690 RESID 42 (V): 7.266 0.132 ----- -1.044 1.150 0.119 RESID 43 (H): -4.769 0.737 ----- -1.414 5.436 0.461 RESID 44 (R): 0.522 -0.337 ----- 2.151 ----- 0.300 RESID 45 (E): 2.089 0.348 ----- -0.012 0.423 -1.100 RESID 46 (E): -0.145 0.080 ----- -0.456 -2.335 2.115 RESID 47 (I): 3.221 -0.057 ----- -0.978 -1.977 -0.415 RESID 48 (Y): 0.277 -0.402 ----- 0.231 0.893 -0.235 RESID 49 (Q): -0.316 -0.194 ----- 0.445 -0.305 0.812 RESID 50 (R): 3.408 -0.259 ----- 2.120 0.087 -0.345 RESID 51 (I): 2.598 -0.446 ----- 1.870 -1.071 0.373 RESID 52 (Q): 0.014 -0.139 ----- 0.955 0.863 0.010 RESID 53 (A): 0.396 -0.012 ----- 0.348 -0.227 -0.094 RESID 54 (G): 1.377 ----- ----- 0.546 ----- -0.093 RESID 55 (L): 3.425 -0.732 ----- 1.556 -0.955 -0.325 RESID 56 (T): 5.802 -0.204 ----- -0.232 0.174 -0.498 RESID 57 (A): 3.257 -0.331 ----- 0.004 -2.489 0.496 RESID 58 (P): ----- 0.104 ----- -0.731 -0.241 ----- DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 54 Average Difference: -1.597 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 62 Average Difference: 0.016 +/- 0.345 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: 1.050 ppm Count: 57 Average Difference: -0.190 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 50 Average Difference: 0.248 +/- 1.698 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 54 Average Difference: -0.283 +/- 0.569 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.219 -1.402 RESID 2 (L): HA 4.481 4.481 4.808 -0.327 RESID 2 (L): CA 54.502 54.502 55.161 -0.659 RESID 2 (L): CB 42.410 42.410 42.519 -0.109 RESID 2 (L): H 8.411 8.411 8.480 -0.069 RESID 3 (I): N 130.687 130.687 124.804 5.883 RESID 3 (I): HA 4.979 4.979 4.414 0.565 RESID 3 (I): CA 60.021 60.021 61.247 -1.226 RESID 3 (I): CB 37.984 37.984 38.956 -0.972 RESID 3 (I): H 10.326 10.326 8.397 1.929 RESID 4 (L): N 123.391 123.391 123.957 -0.566 RESID 4 (L): HA 4.783 4.783 4.784 -0.001 RESID 4 (L): CA 52.591 52.591 53.798 -1.207 RESID 4 (L): CB 46.491 46.491 43.512 2.979 RESID 4 (L): H 8.793 8.793 8.090 0.703 RESID 5 (T): HA 5.491 5.491 4.699 0.792 RESID 5 (T): CA 61.148 61.148 61.561 -0.413 RESID 5 (T): CB 69.731 69.731 70.088 -0.357 RESID 6 (R): N 125.087 125.087 121.322 3.765 RESID 6 (R): HA 4.965 4.965 4.560 0.405 RESID 6 (R): CA 55.121 55.121 54.924 0.197 RESID 6 (R): CB 38.407 38.407 33.328 5.079 RESID 6 (R): H 9.367 9.367 8.387 0.980 RESID 7 (K): N 123.260 123.260 121.260 2.000 RESID 7 (K): HA 5.098 5.098 4.684 0.414 RESID 7 (K): CA 54.249 54.249 54.824 -0.575 RESID 7 (K): CB 34.255 34.255 34.451 -0.196 RESID 7 (K): H 9.406 9.406 9.116 0.290 RESID 8 (V): N 118.507 118.507 117.233 1.274 RESID 8 (V): HA 3.307 3.307 3.837 -0.530 RESID 8 (V): CA 65.977 65.977 63.522 2.455 RESID 8 (V): CB 31.572 31.572 31.133 0.439 RESID 8 (V): H 7.764 7.764 8.199 -0.435 RESID 9 (G): N 116.023 116.023 114.669 1.354 RESID 9 (G): CA 44.575 44.575 44.789 -0.214 RESID 9 (G): H 9.238 9.238 9.250 -0.012 RESID 10 (E): N 119.392 119.392 119.495 -0.103 RESID 10 (E): HA 4.892 4.892 4.770 0.122 RESID 10 (E): CA 55.758 55.758 54.297 1.461 RESID 10 (E): CB 32.841 32.841 32.952 -0.111 RESID 10 (E): H 8.401 8.401 7.927 0.474 RESID 11 (S): N 112.280 112.280 113.365 -1.085 RESID 11 (S): HA 5.870 5.870 5.498 0.372 RESID 11 (S): CA 57.964 57.964 56.955 1.009 RESID 11 (S): CB 66.971 66.971 66.146 0.825 RESID 11 (S): H 8.618 8.618 8.323 0.295 RESID 12 (I): N 124.303 124.303 118.962 5.341 RESID 12 (I): HA 4.354 4.354 4.392 -0.038 RESID 12 (I): CA 59.981 59.981 60.529 -0.548 RESID 12 (I): CB 42.755 42.755 43.060 -0.305 RESID 12 (I): H 9.328 9.328 8.784 0.544 RESID 13 (N): N 126.189 126.189 120.323 5.866 RESID 13 (N): HA 5.017 5.017 5.326 -0.309 RESID 13 (N): CA 53.399 53.399 52.597 0.802 RESID 13 (N): CB 41.442 41.442 41.902 -0.460 RESID 13 (N): H 9.395 9.395 8.488 0.907 RESID 14 (I): N 123.998 123.998 119.900 4.098 RESID 14 (I): HA 4.445 4.445 4.464 -0.019 RESID 14 (I): CA 60.539 60.539 60.540 -0.001 RESID 14 (I): CB 38.509 38.509 41.821 -3.312 RESID 14 (I): H 8.455 8.455 8.362 0.093 RESID 15 (G): N 115.223 115.223 113.041 2.182 RESID 15 (G): CA 45.948 45.948 46.519 -0.571 RESID 15 (G): H 9.039 9.039 8.706 0.333 RESID 16 (D): N 120.438 120.438 115.352 5.086 RESID 16 (D): HA 4.912 4.912 4.286 0.626 RESID 16 (D): CA 55.306 55.306 55.633 -0.327 RESID 16 (D): CB 42.366 42.366 39.737 2.629 RESID 16 (D): H 8.714 8.714 8.534 0.180 RESID 17 (D): N 115.581 115.581 116.040 -0.459 RESID 17 (D): HA 4.728 4.728 4.798 -0.070 RESID 17 (D): CA 54.179 54.179 54.087 0.092 RESID 17 (D): CB 42.533 42.533 43.531 -0.998 RESID 17 (D): H 8.158 8.158 7.781 0.377 RESID 18 (I): N 118.645 118.645 119.817 -1.172 RESID 18 (I): HA 5.188 5.188 5.028 0.160 RESID 18 (I): CA 60.085 60.085 59.884 0.201 RESID 18 (I): CB 39.696 39.696 42.462 -2.766 RESID 18 (I): H 7.180 7.180 8.078 -0.898 RESID 19 (T): N 122.845 122.845 120.637 2.208 RESID 19 (T): HA 5.117 5.117 5.075 0.042 RESID 19 (T): CA 61.009 61.009 61.401 -0.392 RESID 19 (T): CB 71.661 71.661 72.189 -0.528 RESID 19 (T): H 8.970 8.970 8.740 0.230 RESID 20 (I): N 123.857 123.857 123.204 0.653 RESID 20 (I): HA 4.892 4.892 4.960 -0.068 RESID 20 (I): CA 58.951 58.951 59.087 -0.135 RESID 20 (I): CB 40.338 40.338 41.995 -1.657 RESID 20 (I): H 8.954 8.954 9.081 -0.127 RESID 21 (T): N 123.681 123.681 120.192 3.489 RESID 21 (T): HA 4.840 4.840 4.926 -0.086 RESID 21 (T): CA 61.503 61.503 61.598 -0.095 RESID 21 (T): CB 71.965 71.965 71.756 0.209 RESID 21 (T): H 9.428 9.428 8.841 0.587 RESID 22 (I): N 125.758 125.758 128.880 -3.122 RESID 22 (I): HA 4.124 4.124 4.250 -0.126 RESID 22 (I): CA 59.258 59.258 59.211 0.047 RESID 22 (I): CB 33.924 33.924 37.660 -3.736 RESID 22 (I): H 8.131 8.131 8.392 -0.261 RESID 23 (L): N 129.382 129.382 130.093 -0.711 RESID 23 (L): HA 4.519 4.519 4.198 0.321 RESID 23 (L): CA 55.574 55.574 55.772 -0.197 RESID 23 (L): CB 42.386 42.386 41.932 0.454 RESID 23 (L): H 8.893 8.893 8.202 0.691 RESID 24 (G): N 104.715 104.715 104.520 0.195 RESID 24 (G): CA 45.984 45.984 44.773 1.210 RESID 24 (G): H 7.559 7.559 7.547 0.012 RESID 25 (V): N 120.337 120.337 115.500 4.837 RESID 25 (V): HA 4.647 4.647 4.818 -0.171 RESID 25 (V): CA 61.477 61.477 58.643 2.834 RESID 25 (V): CB 35.733 35.733 35.478 0.255 RESID 25 (V): H 8.431 8.431 8.301 0.130 RESID 26 (S): N 121.660 121.660 117.516 4.144 RESID 26 (S): HA 4.658 4.658 4.680 -0.022 RESID 26 (S): CA 56.395 56.395 58.076 -1.681 RESID 26 (S): CB 63.731 63.731 63.522 0.209 RESID 26 (S): H 8.614 8.614 8.803 -0.189 RESID 27 (G): N 118.321 118.321 113.043 5.278 RESID 27 (G): CA 47.462 47.462 45.686 1.776 RESID 27 (G): H 8.916 8.916 8.183 0.733 RESID 28 (Q): N 124.491 124.491 122.893 1.598 RESID 28 (Q): HA 4.318 4.318 4.249 0.069 RESID 28 (Q): CA 55.105 55.105 56.489 -1.383 RESID 28 (Q): CB 29.738 29.738 28.728 1.010 RESID 28 (Q): H 8.814 8.814 8.592 0.222 RESID 29 (Q): N 117.410 117.410 119.686 -2.276 RESID 29 (Q): HA 4.663 4.663 4.411 0.252 RESID 29 (Q): CA 55.384 55.384 55.855 -0.471 RESID 29 (Q): CB 31.370 31.370 30.261 1.109 RESID 29 (Q): H 8.310 8.310 7.535 0.775 RESID 30 (V): N 123.844 123.844 122.106 1.738 RESID 30 (V): HA 4.550 4.550 4.394 0.156 RESID 30 (V): CA 60.630 60.630 61.605 -0.975 RESID 30 (V): CB 34.546 34.546 34.395 0.151 RESID 30 (V): H 9.146 9.146 8.379 0.767 RESID 31 (R): N 128.326 128.326 127.944 0.382 RESID 31 (R): HA 4.651 4.651 4.721 -0.070 RESID 31 (R): CA 55.755 55.755 55.162 0.593 RESID 31 (R): CB 31.847 31.847 31.916 -0.069 RESID 31 (R): H 8.742 8.742 8.449 0.293 RESID 32 (I): N 127.673 127.673 122.777 4.896 RESID 32 (I): HA 4.633 4.633 4.924 -0.291 RESID 32 (I): CA 59.786 59.786 59.339 0.447 RESID 32 (I): CB 40.704 40.704 41.949 -1.245 RESID 32 (I): H 9.018 9.018 8.450 0.568 RESID 33 (G): N 112.593 112.593 111.801 0.792 RESID 33 (G): CA 44.712 44.712 43.718 0.994 RESID 33 (G): H 9.193 9.193 8.965 0.228 RESID 34 (I): N 125.160 125.160 120.831 4.329 RESID 34 (I): HA 4.803 4.803 4.822 -0.019 RESID 34 (I): CA 60.898 60.898 60.223 0.675 RESID 34 (I): CB 41.105 41.105 42.529 -1.423 RESID 34 (I): H 9.635 9.635 8.192 1.443 RESID 35 (N): N 129.265 129.265 124.121 5.144 RESID 35 (N): HA 5.090 5.090 4.960 0.130 RESID 35 (N): CA 52.111 52.111 52.954 -0.843 RESID 35 (N): CB 40.176 40.176 40.874 -0.698 RESID 35 (N): H 9.012 9.012 8.841 0.171 RESID 36 (A): N 125.567 125.567 127.582 -2.015 RESID 36 (A): HA 5.060 5.060 5.113 -0.053 RESID 36 (A): CA 49.329 49.329 49.494 -0.165 RESID 36 (A): CB 19.983 19.983 21.014 -1.031 RESID 36 (A): H 8.239 8.239 8.118 0.121 RESID 37 (P): HA 4.409 4.409 4.564 -0.155 RESID 37 (P): CA 62.901 62.901 62.284 0.617 RESID 37 (P): CB 32.399 32.399 32.803 -0.404 RESID 38 (K): N 121.055 121.055 121.421 -0.366 RESID 38 (K): HA 3.771 3.771 4.035 -0.264 RESID 38 (K): CA 58.837 58.837 57.833 1.004 RESID 38 (K): CB 31.852 31.852 31.934 -0.082 RESID 38 (K): H 8.559 8.559 8.696 -0.137 RESID 39 (D): N 113.847 113.847 118.135 -4.288 RESID 39 (D): HA 4.341 4.341 4.495 -0.154 RESID 39 (D): CA 54.031 54.031 55.692 -1.661 RESID 39 (D): CB 39.804 39.804 40.951 -1.147 RESID 39 (D): H 8.139 8.139 8.279 -0.140 RESID 40 (V): N 122.630 122.630 115.194 7.436 RESID 40 (V): HA 3.951 3.951 4.451 -0.500 RESID 40 (V): CA 61.918 61.918 59.643 2.275 RESID 40 (V): CB 31.881 31.881 34.848 -2.967 RESID 40 (V): H 8.009 8.009 7.577 0.432 RESID 41 (A): N 133.597 133.597 123.372 10.225 RESID 41 (A): HA 4.447 4.447 4.741 -0.294 RESID 41 (A): CA 52.249 52.249 50.970 1.279 RESID 41 (A): CB 19.087 19.087 20.027 -0.941 RESID 41 (A): H 8.876 8.876 8.228 0.648 RESID 42 (V): N 125.047 125.047 118.213 6.834 RESID 42 (V): HA 4.404 4.404 4.443 -0.039 RESID 42 (V): CA 60.587 60.587 61.144 -0.557 RESID 42 (V): CB 33.644 33.644 33.545 0.099 RESID 42 (V): H 7.805 7.805 7.901 -0.096 RESID 43 (H): N 118.998 118.998 122.671 -3.673 RESID 43 (H): HA 5.481 5.481 4.816 0.665 RESID 43 (H): CA 53.970 53.970 55.358 -1.388 RESID 43 (H): CB 37.457 37.457 32.110 5.347 RESID 43 (H): H 8.657 8.657 8.380 0.277 RESID 44 (R): N 122.532 122.532 121.445 1.087 RESID 44 (R): HA 3.929 3.929 4.309 -0.380 RESID 44 (R): CA 58.401 58.401 55.999 2.402 RESID 44 (R): H 8.949 8.949 8.723 0.226 RESID 45 (E): N 126.110 126.110 122.887 3.223 RESID 45 (E): HA 4.351 4.351 4.021 0.330 RESID 45 (E): CA 59.692 59.692 59.769 -0.077 RESID 45 (E): CB 30.052 30.052 29.693 0.359 RESID 45 (E): H 7.878 7.878 8.923 -1.045 RESID 46 (E): N 118.207 118.207 117.839 0.368 RESID 46 (E): HA 4.251 4.251 4.144 0.107 RESID 46 (E): CA 58.705 58.705 58.696 0.009 RESID 46 (E): CB 27.062 27.062 29.486 -2.424 RESID 46 (E): H 10.784 10.784 8.686 2.098 RESID 47 (I): N 122.316 122.316 119.205 3.111 RESID 47 (I): HA 3.827 3.827 3.954 -0.127 RESID 47 (I): CA 61.180 61.180 61.218 -0.038 RESID 47 (I): CB 34.717 34.717 36.902 -2.185 RESID 47 (I): H 7.229 7.229 7.626 -0.397 RESID 48 (Y): N 122.269 122.269 121.736 0.533 RESID 48 (Y): HA 3.645 3.645 4.002 -0.357 RESID 48 (Y): CA 62.072 62.072 61.345 0.727 RESID 48 (Y): CB 39.049 39.049 38.336 0.714 RESID 48 (Y): H 8.124 8.124 8.495 -0.371 RESID 49 (Q): N 115.409 115.409 115.899 -0.490 RESID 49 (Q): HA 3.836 3.836 3.964 -0.128 RESID 49 (Q): CA 58.471 58.471 58.062 0.409 RESID 49 (Q): CB 28.183 28.183 28.320 -0.136 RESID 49 (Q): H 8.604 8.604 7.953 0.651 RESID 50 (R): N 120.065 120.065 118.887 1.178 RESID 50 (R): HA 3.989 3.989 4.133 -0.144 RESID 50 (R): CA 59.002 59.002 58.499 0.502 RESID 50 (R): CB 30.411 30.411 29.992 0.419 RESID 50 (R): H 7.165 7.165 7.750 -0.585 RESID 51 (I): N 120.716 120.716 116.953 3.763 RESID 51 (I): HA 3.617 3.617 3.819 -0.202 RESID 51 (I): CA 64.243 64.243 62.828 1.415 RESID 51 (I): CB 38.001 38.001 37.136 0.865 RESID 51 (I): H 7.884 7.884 7.277 0.607 RESID 52 (Q): N 118.921 118.921 116.927 1.994 RESID 52 (Q): HA 3.807 3.807 4.307 -0.500 RESID 52 (Q): CA 57.372 57.372 55.701 1.671 RESID 52 (Q): CB 28.185 28.185 30.070 -1.885 RESID 52 (Q): H 7.905 7.905 7.539 0.366 RESID 53 (A): N 120.638 120.638 119.371 1.267 RESID 53 (A): HA 4.169 4.169 4.644 -0.475 RESID 53 (A): CA 53.093 53.093 52.418 0.675 RESID 53 (A): CB 18.574 18.574 20.646 -2.072 RESID 53 (A): H 7.601 7.601 7.467 0.134 RESID 54 (G): N 105.799 105.799 106.787 -0.988 RESID 54 (G): CA 45.517 45.517 45.139 0.378 RESID 54 (G): H 7.720 7.720 8.073 -0.353 RESID 55 (L): N 120.711 120.711 118.044 2.667 RESID 55 (L): HA 4.322 4.322 4.001 0.321 RESID 55 (L): CA 55.256 55.256 55.915 -0.659 RESID 55 (L): CB 42.263 42.263 40.851 1.412 RESID 55 (L): H 7.687 7.687 8.384 -0.697 RESID 56 (T): N 113.068 113.068 111.108 1.960 RESID 56 (T): HA 4.245 4.245 4.332 -0.087 RESID 56 (T): CA 61.383 61.383 62.282 -0.899 RESID 56 (T): CB 69.836 69.836 69.716 0.120 RESID 56 (T): H 7.746 7.746 8.004 -0.258 RESID 57 (A): N 127.221 127.221 123.298 3.923 RESID 57 (A): HA 4.491 4.491 4.585 -0.094 RESID 57 (A): CA 50.540 50.540 51.247 -0.707 RESID 57 (A): CB 18.338 18.338 18.698 -0.360 RESID 57 (A): H 8.065 8.065 7.668 0.397 RESID 58 (P): HA 4.315 4.315 4.395 -0.080 RESID 58 (P): CA 63.349 63.349 62.706 0.643 RESID 58 (P): CB 31.930 31.930 32.247 -0.317 N HA C CA CB H RESID 3 (I): 5.883 0.565 ----- -1.226 -0.972 1.929 RESID 4 (L): -0.566 -0.001 ----- -1.207 2.979 0.703 RESID 5 (T): ----- 0.792 ----- -0.413 -0.357 ----- RESID 6 (R): 3.765 0.405 ----- 0.197 5.079 0.980 RESID 7 (K): 2.000 0.414 ----- -0.575 -0.196 0.290 RESID 8 (V): 1.274 -0.530 ----- 2.455 0.439 -0.435 RESID 9 (G): 1.354 ----- ----- -0.214 ----- -0.012 RESID 10 (E): -0.103 0.122 ----- 1.461 -0.111 0.474 RESID 11 (S): -1.085 0.372 ----- 1.009 0.825 0.295 RESID 12 (I): 5.341 -0.038 ----- -0.548 -0.305 0.544 RESID 13 (N): 5.866 -0.309 ----- 0.802 -0.460 0.907 RESID 14 (I): 4.098 -0.019 ----- -0.001 -3.312 0.093 RESID 15 (G): 2.182 ----- ----- -0.571 ----- 0.333 RESID 16 (D): 5.086 0.626 ----- -0.327 2.629 0.180 RESID 17 (D): -0.459 -0.070 ----- 0.092 -0.998 0.377 RESID 18 (I): -1.172 0.160 ----- 0.201 -2.766 -0.898 RESID 19 (T): 2.208 0.042 ----- -0.392 -0.528 0.230 RESID 20 (I): 0.653 -0.068 ----- -0.135 -1.657 -0.127 RESID 21 (T): 3.489 -0.086 ----- -0.095 0.209 0.587 RESID 22 (I): -3.122 -0.126 ----- 0.047 -3.736 -0.261 RESID 23 (L): -0.711 0.321 ----- -0.197 0.454 0.691 RESID 24 (G): 0.195 ----- ----- 1.210 ----- 0.012 RESID 25 (V): 4.837 -0.171 ----- 2.834 0.255 0.130 RESID 26 (S): 4.144 -0.022 ----- -1.681 0.209 -0.189 RESID 27 (G): 5.278 ----- ----- 1.776 ----- 0.733 RESID 28 (Q): 1.598 0.069 ----- -1.383 1.010 0.222 RESID 29 (Q): -2.276 0.252 ----- -0.471 1.109 0.775 RESID 30 (V): 1.738 0.156 ----- -0.975 0.151 0.767 RESID 31 (R): 0.382 -0.070 ----- 0.593 -0.069 0.293 RESID 32 (I): 4.896 -0.291 ----- 0.447 -1.245 0.568 RESID 33 (G): 0.792 ----- ----- 0.994 ----- 0.228 RESID 34 (I): 4.329 -0.019 ----- 0.675 -1.423 1.443 RESID 35 (N): 5.144 0.130 ----- -0.843 -0.698 0.171 RESID 36 (A): -2.015 -0.053 ----- -0.165 -1.031 0.121 RESID 37 (P): ----- -0.155 ----- 0.617 -0.404 ----- RESID 38 (K): -0.366 -0.264 ----- 1.004 -0.082 -0.137 RESID 39 (D): -4.288 -0.154 ----- -1.661 -1.147 -0.140 RESID 40 (V): 7.436 -0.500 ----- 2.275 -2.967 0.432 RESID 41 (A): 10.225 -0.294 ----- 1.279 -0.941 0.648 RESID 42 (V): 6.834 -0.039 ----- -0.557 0.099 -0.096 RESID 43 (H): -3.673 0.665 ----- -1.388 5.347 0.277 RESID 44 (R): 1.087 -0.380 ----- 2.402 ----- 0.226 RESID 45 (E): 3.223 0.330 ----- -0.077 0.359 -1.045 RESID 46 (E): 0.368 0.107 ----- 0.009 -2.424 2.098 RESID 47 (I): 3.111 -0.127 ----- -0.038 -2.185 -0.397 RESID 48 (Y): 0.533 -0.357 ----- 0.727 0.714 -0.371 RESID 49 (Q): -0.490 -0.128 ----- 0.409 -0.136 0.651 RESID 50 (R): 1.178 -0.144 ----- 0.502 0.419 -0.585 RESID 51 (I): 3.763 -0.202 ----- 1.415 0.865 0.607 RESID 52 (Q): 1.994 -0.500 ----- 1.671 -1.885 0.366 RESID 53 (A): 1.267 -0.475 ----- 0.675 -2.072 0.134 RESID 54 (G): -0.988 ----- ----- 0.378 ----- -0.353 RESID 55 (L): 2.667 0.321 ----- -0.659 1.412 -0.697 RESID 56 (T): 1.960 -0.087 ----- -0.899 0.120 -0.258 RESID 57 (A): 3.923 -0.094 ----- -0.707 -0.360 0.397 RESID 58 (P): ----- -0.080 ----- 0.643 -0.317 ----- DATA CS_STAT_INFO N RMS: 3.500 ppm Count: 54 Average Difference: -1.915 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 62 Average Difference: 0.004 +/- 0.332 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: 1.056 ppm Count: 57 Average Difference: -0.188 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.734 ppm Count: 50 Average Difference: 0.204 +/- 1.739 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 54 Average Difference: -0.256 +/- 0.591 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 124.746 0.071 RESID 2 (L): HA 4.481 4.481 4.849 -0.368 RESID 2 (L): CA 54.502 54.502 54.925 -0.423 RESID 2 (L): CB 42.410 42.410 42.856 -0.446 RESID 2 (L): H 8.411 8.411 8.373 0.038 RESID 3 (I): N 130.687 130.687 123.829 6.858 RESID 3 (I): HA 4.979 4.979 4.463 0.516 RESID 3 (I): CA 60.021 60.021 61.270 -1.249 RESID 3 (I): CB 37.984 37.984 39.902 -1.918 RESID 3 (I): H 10.326 10.326 8.391 1.935 RESID 4 (L): N 123.391 123.391 124.260 -0.869 RESID 4 (L): HA 4.783 4.783 4.761 0.022 RESID 4 (L): CA 52.591 52.591 53.896 -1.305 RESID 4 (L): CB 46.491 46.491 43.733 2.758 RESID 4 (L): H 8.793 8.793 8.105 0.688 RESID 5 (T): HA 5.491 5.491 4.591 0.900 RESID 5 (T): CA 61.148 61.148 61.991 -0.843 RESID 5 (T): CB 69.731 69.731 69.624 0.107 RESID 6 (R): N 125.087 125.087 122.211 2.876 RESID 6 (R): HA 4.965 4.965 4.458 0.507 RESID 6 (R): CA 55.121 55.121 55.646 -0.525 RESID 6 (R): CB 38.407 38.407 33.180 5.227 RESID 6 (R): H 9.367 9.367 8.333 1.034 RESID 7 (K): N 123.260 123.260 124.528 -1.268 RESID 7 (K): HA 5.098 5.098 4.623 0.475 RESID 7 (K): CA 54.249 54.249 55.156 -0.907 RESID 7 (K): CB 34.255 34.255 34.580 -0.325 RESID 7 (K): H 9.406 9.406 9.035 0.371 RESID 8 (V): N 118.507 118.507 118.681 -0.174 RESID 8 (V): HA 3.307 3.307 3.853 -0.546 RESID 8 (V): CA 65.977 65.977 62.987 2.990 RESID 8 (V): CB 31.572 31.572 30.765 0.808 RESID 8 (V): H 7.764 7.764 8.303 -0.539 RESID 9 (G): N 116.023 116.023 115.781 0.242 RESID 9 (G): CA 44.575 44.575 44.987 -0.412 RESID 9 (G): H 9.238 9.238 9.144 0.094 RESID 10 (E): N 119.392 119.392 120.995 -1.603 RESID 10 (E): HA 4.892 4.892 4.545 0.347 RESID 10 (E): CA 55.758 55.758 55.964 -0.206 RESID 10 (E): CB 32.841 32.841 31.163 1.678 RESID 10 (E): H 8.401 8.401 7.857 0.544 RESID 11 (S): N 112.280 112.280 113.099 -0.819 RESID 11 (S): HA 5.870 5.870 5.402 0.468 RESID 11 (S): CA 57.964 57.964 56.847 1.117 RESID 11 (S): CB 66.971 66.971 66.258 0.713 RESID 11 (S): H 8.618 8.618 8.297 0.321 RESID 12 (I): N 124.303 124.303 119.271 5.032 RESID 12 (I): HA 4.354 4.354 4.454 -0.100 RESID 12 (I): CA 59.981 59.981 60.612 -0.631 RESID 12 (I): CB 42.755 42.755 43.153 -0.398 RESID 12 (I): H 9.328 9.328 8.741 0.587 RESID 13 (N): N 126.189 126.189 121.741 4.448 RESID 13 (N): HA 5.017 5.017 5.457 -0.440 RESID 13 (N): CA 53.399 53.399 52.194 1.205 RESID 13 (N): CB 41.442 41.442 42.151 -0.709 RESID 13 (N): H 9.395 9.395 8.412 0.983 RESID 14 (I): N 123.998 123.998 119.831 4.167 RESID 14 (I): HA 4.445 4.445 4.407 0.038 RESID 14 (I): CA 60.539 60.539 60.600 -0.061 RESID 14 (I): CB 38.509 38.509 41.737 -3.228 RESID 14 (I): H 8.455 8.455 8.611 -0.156 RESID 15 (G): N 115.223 115.223 113.717 1.506 RESID 15 (G): CA 45.948 45.948 46.535 -0.586 RESID 15 (G): H 9.039 9.039 8.733 0.306 RESID 16 (D): N 120.438 120.438 115.289 5.149 RESID 16 (D): HA 4.912 4.912 4.279 0.633 RESID 16 (D): CA 55.306 55.306 55.661 -0.355 RESID 16 (D): CB 42.366 42.366 39.771 2.595 RESID 16 (D): H 8.714 8.714 8.550 0.164 RESID 17 (D): N 115.581 115.581 116.025 -0.444 RESID 17 (D): HA 4.728 4.728 4.801 -0.073 RESID 17 (D): CA 54.179 54.179 54.110 0.069 RESID 17 (D): CB 42.533 42.533 43.531 -0.997 RESID 17 (D): H 8.158 8.158 7.795 0.363 RESID 18 (I): N 118.645 118.645 120.027 -1.382 RESID 18 (I): HA 5.188 5.188 5.080 0.108 RESID 18 (I): CA 60.085 60.085 59.999 0.085 RESID 18 (I): CB 39.696 39.696 42.426 -2.730 RESID 18 (I): H 7.180 7.180 8.175 -0.995 RESID 19 (T): N 122.845 122.845 121.031 1.814 RESID 19 (T): HA 5.117 5.117 5.092 0.025 RESID 19 (T): CA 61.009 61.009 61.323 -0.314 RESID 19 (T): CB 71.661 71.661 72.167 -0.506 RESID 19 (T): H 8.970 8.970 8.891 0.079 RESID 20 (I): N 123.857 123.857 122.672 1.185 RESID 20 (I): HA 4.892 4.892 4.973 -0.081 RESID 20 (I): CA 58.951 58.951 59.242 -0.291 RESID 20 (I): CB 40.338 40.338 42.017 -1.679 RESID 20 (I): H 8.954 8.954 9.133 -0.179 RESID 21 (T): N 123.681 123.681 120.544 3.137 RESID 21 (T): HA 4.840 4.840 4.860 -0.020 RESID 21 (T): CA 61.503 61.503 61.419 0.084 RESID 21 (T): CB 71.965 71.965 71.562 0.403 RESID 21 (T): H 9.428 9.428 8.707 0.721 RESID 22 (I): N 125.758 125.758 128.779 -3.021 RESID 22 (I): HA 4.124 4.124 4.295 -0.171 RESID 22 (I): CA 59.258 59.258 58.776 0.482 RESID 22 (I): CB 33.924 33.924 37.401 -3.477 RESID 22 (I): H 8.131 8.131 8.389 -0.258 RESID 23 (L): N 129.382 129.382 129.007 0.375 RESID 23 (L): HA 4.519 4.519 4.176 0.343 RESID 23 (L): CA 55.574 55.574 55.959 -0.385 RESID 23 (L): CB 42.386 42.386 41.768 0.618 RESID 23 (L): H 8.893 8.893 8.171 0.722 RESID 24 (G): N 104.715 104.715 104.594 0.121 RESID 24 (G): CA 45.984 45.984 45.033 0.951 RESID 24 (G): H 7.559 7.559 7.489 0.070 RESID 25 (V): N 120.337 120.337 118.930 1.407 RESID 25 (V): HA 4.647 4.647 4.680 -0.033 RESID 25 (V): CA 61.477 61.477 60.087 1.390 RESID 25 (V): CB 35.733 35.733 35.547 0.187 RESID 25 (V): H 8.431 8.431 8.318 0.113 RESID 26 (S): N 121.660 121.660 122.869 -1.209 RESID 26 (S): HA 4.658 4.658 4.667 -0.009 RESID 26 (S): CA 56.395 56.395 58.078 -1.683 RESID 26 (S): CB 63.731 63.731 64.131 -0.400 RESID 26 (S): H 8.614 8.614 9.011 -0.397 RESID 27 (G): N 118.321 118.321 112.775 5.546 RESID 27 (G): CA 47.462 47.462 45.655 1.807 RESID 27 (G): H 8.916 8.916 8.234 0.682 RESID 28 (Q): N 124.491 124.491 123.031 1.460 RESID 28 (Q): HA 4.318 4.318 4.230 0.088 RESID 28 (Q): CA 55.105 55.105 56.638 -1.532 RESID 28 (Q): CB 29.738 29.738 28.776 0.962 RESID 28 (Q): H 8.814 8.814 8.578 0.236 RESID 29 (Q): N 117.410 117.410 119.234 -1.824 RESID 29 (Q): HA 4.663 4.663 4.415 0.248 RESID 29 (Q): CA 55.384 55.384 55.632 -0.248 RESID 29 (Q): CB 31.370 31.370 30.405 0.965 RESID 29 (Q): H 8.310 8.310 7.569 0.741 RESID 30 (V): N 123.844 123.844 122.519 1.325 RESID 30 (V): HA 4.550 4.550 4.432 0.118 RESID 30 (V): CA 60.630 60.630 60.999 -0.369 RESID 30 (V): CB 34.546 34.546 34.887 -0.341 RESID 30 (V): H 9.146 9.146 8.346 0.800 RESID 31 (R): N 128.326 128.326 127.647 0.679 RESID 31 (R): HA 4.651 4.651 4.745 -0.094 RESID 31 (R): CA 55.755 55.755 54.862 0.893 RESID 31 (R): CB 31.847 31.847 32.522 -0.675 RESID 31 (R): H 8.742 8.742 8.424 0.318 RESID 32 (I): N 127.673 127.673 121.726 5.947 RESID 32 (I): HA 4.633 4.633 5.051 -0.418 RESID 32 (I): CA 59.786 59.786 59.245 0.541 RESID 32 (I): CB 40.704 40.704 42.250 -1.546 RESID 32 (I): H 9.018 9.018 8.448 0.570 RESID 33 (G): N 112.593 112.593 110.736 1.857 RESID 33 (G): CA 44.712 44.712 43.803 0.909 RESID 33 (G): H 9.193 9.193 8.885 0.308 RESID 34 (I): N 125.160 125.160 120.341 4.819 RESID 34 (I): HA 4.803 4.803 4.864 -0.061 RESID 34 (I): CA 60.898 60.898 60.131 0.767 RESID 34 (I): CB 41.105 41.105 42.459 -1.353 RESID 34 (I): H 9.635 9.635 8.192 1.443 RESID 35 (N): N 129.265 129.265 123.851 5.414 RESID 35 (N): HA 5.090 5.090 4.969 0.121 RESID 35 (N): CA 52.111 52.111 52.758 -0.647 RESID 35 (N): CB 40.176 40.176 40.952 -0.776 RESID 35 (N): H 9.012 9.012 8.820 0.192 RESID 36 (A): N 125.567 125.567 127.794 -2.227 RESID 36 (A): HA 5.060 5.060 5.137 -0.077 RESID 36 (A): CA 49.329 49.329 49.573 -0.244 RESID 36 (A): CB 19.983 19.983 21.003 -1.020 RESID 36 (A): H 8.239 8.239 8.151 0.088 RESID 37 (P): HA 4.409 4.409 4.554 -0.145 RESID 37 (P): CA 62.901 62.901 62.256 0.645 RESID 37 (P): CB 32.399 32.399 32.479 -0.080 RESID 38 (K): N 121.055 121.055 121.573 -0.518 RESID 38 (K): HA 3.771 3.771 4.137 -0.366 RESID 38 (K): CA 58.837 58.837 57.732 1.105 RESID 38 (K): CB 31.852 31.852 31.863 -0.012 RESID 38 (K): H 8.559 8.559 8.576 -0.017 RESID 39 (D): N 113.847 113.847 119.050 -5.203 RESID 39 (D): HA 4.341 4.341 4.485 -0.144 RESID 39 (D): CA 54.031 54.031 55.207 -1.176 RESID 39 (D): CB 39.804 39.804 40.960 -1.156 RESID 39 (D): H 8.139 8.139 8.387 -0.248 RESID 40 (V): N 122.630 122.630 114.794 7.836 RESID 40 (V): HA 3.951 3.951 4.488 -0.537 RESID 40 (V): CA 61.918 61.918 59.744 2.174 RESID 40 (V): CB 31.881 31.881 35.114 -3.233 RESID 40 (V): H 8.009 8.009 7.494 0.515 RESID 41 (A): N 133.597 133.597 124.315 9.282 RESID 41 (A): HA 4.447 4.447 4.938 -0.491 RESID 41 (A): CA 52.249 52.249 51.251 0.998 RESID 41 (A): CB 19.087 19.087 20.453 -1.366 RESID 41 (A): H 8.876 8.876 8.282 0.594 RESID 42 (V): N 125.047 125.047 118.007 7.040 RESID 42 (V): HA 4.404 4.404 4.382 0.022 RESID 42 (V): CA 60.587 60.587 61.185 -0.598 RESID 42 (V): CB 33.644 33.644 33.535 0.109 RESID 42 (V): H 7.805 7.805 7.800 0.005 RESID 43 (H): N 118.998 118.998 122.318 -3.320 RESID 43 (H): HA 5.481 5.481 4.859 0.622 RESID 43 (H): CA 53.970 53.970 55.315 -1.345 RESID 43 (H): CB 37.457 37.457 31.948 5.509 RESID 43 (H): H 8.657 8.657 8.252 0.405 RESID 44 (R): N 122.532 122.532 121.393 1.139 RESID 44 (R): HA 3.929 3.929 4.268 -0.339 RESID 44 (R): CA 58.401 58.401 56.158 2.243 RESID 44 (R): H 8.949 8.949 8.716 0.233 RESID 45 (E): N 126.110 126.110 122.621 3.489 RESID 45 (E): HA 4.351 4.351 4.000 0.351 RESID 45 (E): CA 59.692 59.692 59.937 -0.245 RESID 45 (E): CB 30.052 30.052 29.642 0.409 RESID 45 (E): H 7.878 7.878 8.887 -1.009 RESID 46 (E): N 118.207 118.207 116.255 1.952 RESID 46 (E): HA 4.251 4.251 4.189 0.062 RESID 46 (E): CA 58.705 58.705 58.614 0.091 RESID 46 (E): CB 27.062 27.062 28.856 -1.794 RESID 46 (E): H 10.784 10.784 8.772 2.012 RESID 47 (I): N 122.316 122.316 118.288 4.028 RESID 47 (I): HA 3.827 3.827 4.043 -0.216 RESID 47 (I): CA 61.180 61.180 61.033 0.147 RESID 47 (I): CB 34.717 34.717 37.704 -2.987 RESID 47 (I): H 7.229 7.229 7.456 -0.227 RESID 48 (Y): N 122.269 122.269 122.864 -0.595 RESID 48 (Y): HA 3.645 3.645 4.032 -0.387 RESID 48 (Y): CA 62.072 62.072 61.863 0.209 RESID 48 (Y): CB 39.049 39.049 38.122 0.927 RESID 48 (Y): H 8.124 8.124 8.597 -0.473 RESID 49 (Q): N 115.409 115.409 115.955 -0.546 RESID 49 (Q): HA 3.836 3.836 3.992 -0.156 RESID 49 (Q): CA 58.471 58.471 58.161 0.310 RESID 49 (Q): CB 28.183 28.183 28.532 -0.349 RESID 49 (Q): H 8.604 8.604 7.822 0.782 RESID 50 (R): N 120.065 120.065 116.696 3.369 RESID 50 (R): HA 3.989 3.989 4.204 -0.215 RESID 50 (R): CA 59.002 59.002 57.099 1.903 RESID 50 (R): CB 30.411 30.411 30.189 0.222 RESID 50 (R): H 7.165 7.165 7.527 -0.362 RESID 51 (I): N 120.716 120.716 118.177 2.539 RESID 51 (I): HA 3.617 3.617 4.018 -0.401 RESID 51 (I): CA 64.243 64.243 62.556 1.687 RESID 51 (I): CB 38.001 38.001 38.926 -0.925 RESID 51 (I): H 7.884 7.884 7.565 0.319 RESID 52 (Q): N 118.921 118.921 118.907 0.014 RESID 52 (Q): HA 3.807 3.807 3.974 -0.167 RESID 52 (Q): CA 57.372 57.372 56.335 1.037 RESID 52 (Q): CB 28.185 28.185 27.346 0.839 RESID 52 (Q): H 7.905 7.905 7.762 0.143 RESID 53 (A): N 120.638 120.638 120.361 0.277 RESID 53 (A): HA 4.169 4.169 4.172 -0.003 RESID 53 (A): CA 53.093 53.093 52.812 0.281 RESID 53 (A): CB 18.574 18.574 18.789 -0.215 RESID 53 (A): H 7.601 7.601 7.738 -0.137 RESID 54 (G): N 105.799 105.799 104.286 1.513 RESID 54 (G): CA 45.517 45.517 44.943 0.574 RESID 54 (G): H 7.720 7.720 7.751 -0.031 RESID 55 (L): N 120.711 120.711 116.923 3.788 RESID 55 (L): HA 4.322 4.322 5.057 -0.735 RESID 55 (L): CA 55.256 55.256 53.452 1.804 RESID 55 (L): CB 42.263 42.263 42.642 -0.380 RESID 55 (L): H 7.687 7.687 7.835 -0.148 RESID 56 (T): N 113.068 113.068 112.867 0.201 RESID 56 (T): HA 4.245 4.245 4.447 -0.202 RESID 56 (T): CA 61.383 61.383 62.213 -0.830 RESID 56 (T): CB 69.836 69.836 69.684 0.151 RESID 56 (T): H 7.746 7.746 8.297 -0.551 RESID 57 (A): N 127.221 127.221 123.557 3.664 RESID 57 (A): HA 4.491 4.491 4.715 -0.224 RESID 57 (A): CA 50.540 50.540 50.798 -0.258 RESID 57 (A): CB 18.338 18.338 19.862 -1.524 RESID 57 (A): H 8.065 8.065 7.586 0.479 RESID 58 (P): HA 4.315 4.315 4.430 -0.115 RESID 58 (P): CA 63.349 63.349 62.693 0.656 RESID 58 (P): CB 31.930 31.930 32.445 -0.515 N HA C CA CB H RESID 3 (I): 6.858 0.516 ----- -1.249 -1.918 1.935 RESID 4 (L): -0.869 0.022 ----- -1.305 2.758 0.688 RESID 5 (T): ----- 0.900 ----- -0.843 0.107 ----- RESID 6 (R): 2.876 0.507 ----- -0.525 5.227 1.034 RESID 7 (K): -1.268 0.475 ----- -0.907 -0.325 0.371 RESID 8 (V): -0.174 -0.546 ----- 2.990 0.808 -0.539 RESID 9 (G): 0.242 ----- ----- -0.412 ----- 0.094 RESID 10 (E): -1.603 0.347 ----- -0.206 1.678 0.544 RESID 11 (S): -0.819 0.468 ----- 1.117 0.713 0.321 RESID 12 (I): 5.032 -0.100 ----- -0.631 -0.398 0.587 RESID 13 (N): 4.448 -0.440 ----- 1.205 -0.709 0.983 RESID 14 (I): 4.167 0.038 ----- -0.061 -3.228 -0.156 RESID 15 (G): 1.506 ----- ----- -0.586 ----- 0.306 RESID 16 (D): 5.149 0.633 ----- -0.355 2.595 0.164 RESID 17 (D): -0.444 -0.073 ----- 0.069 -0.997 0.363 RESID 18 (I): -1.382 0.108 ----- 0.085 -2.730 -0.995 RESID 19 (T): 1.814 0.025 ----- -0.314 -0.506 0.079 RESID 20 (I): 1.185 -0.081 ----- -0.291 -1.679 -0.179 RESID 21 (T): 3.137 -0.020 ----- 0.084 0.403 0.721 RESID 22 (I): -3.021 -0.171 ----- 0.482 -3.477 -0.258 RESID 23 (L): 0.375 0.343 ----- -0.385 0.618 0.722 RESID 24 (G): 0.121 ----- ----- 0.951 ----- 0.070 RESID 25 (V): 1.407 -0.033 ----- 1.390 0.187 0.113 RESID 26 (S): -1.209 -0.009 ----- -1.683 -0.400 -0.397 RESID 27 (G): 5.546 ----- ----- 1.807 ----- 0.682 RESID 28 (Q): 1.460 0.088 ----- -1.532 0.962 0.236 RESID 29 (Q): -1.824 0.248 ----- -0.248 0.965 0.741 RESID 30 (V): 1.325 0.118 ----- -0.369 -0.341 0.800 RESID 31 (R): 0.679 -0.094 ----- 0.893 -0.675 0.318 RESID 32 (I): 5.947 -0.418 ----- 0.541 -1.546 0.570 RESID 33 (G): 1.857 ----- ----- 0.909 ----- 0.308 RESID 34 (I): 4.819 -0.061 ----- 0.767 -1.353 1.443 RESID 35 (N): 5.414 0.121 ----- -0.647 -0.776 0.192 RESID 36 (A): -2.227 -0.077 ----- -0.244 -1.020 0.088 RESID 37 (P): ----- -0.145 ----- 0.645 -0.080 ----- RESID 38 (K): -0.518 -0.366 ----- 1.105 -0.012 -0.017 RESID 39 (D): -5.203 -0.144 ----- -1.176 -1.156 -0.248 RESID 40 (V): 7.836 -0.537 ----- 2.174 -3.233 0.515 RESID 41 (A): 9.282 -0.491 ----- 0.998 -1.366 0.594 RESID 42 (V): 7.040 0.022 ----- -0.598 0.109 0.005 RESID 43 (H): -3.320 0.622 ----- -1.345 5.509 0.405 RESID 44 (R): 1.139 -0.339 ----- 2.243 ----- 0.233 RESID 45 (E): 3.489 0.351 ----- -0.245 0.409 -1.009 RESID 46 (E): 1.952 0.062 ----- 0.091 -1.794 2.012 RESID 47 (I): 4.028 -0.216 ----- 0.147 -2.987 -0.227 RESID 48 (Y): -0.595 -0.387 ----- 0.209 0.927 -0.473 RESID 49 (Q): -0.546 -0.156 ----- 0.310 -0.349 0.782 RESID 50 (R): 3.369 -0.215 ----- 1.903 0.222 -0.362 RESID 51 (I): 2.539 -0.401 ----- 1.687 -0.925 0.319 RESID 52 (Q): 0.014 -0.167 ----- 1.037 0.839 0.143 RESID 53 (A): 0.277 -0.003 ----- 0.281 -0.215 -0.137 RESID 54 (G): 1.513 ----- ----- 0.574 ----- -0.031 RESID 55 (L): 3.788 -0.735 ----- 1.804 -0.380 -0.148 RESID 56 (T): 0.201 -0.202 ----- -0.830 0.151 -0.551 RESID 57 (A): 3.664 -0.224 ----- -0.258 -1.524 0.479 RESID 58 (P): ----- -0.115 ----- 0.656 -0.515 ----- DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 54 Average Difference: -1.677 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 62 Average Difference: 0.006 +/- 0.360 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: 1.039 ppm Count: 57 Average Difference: -0.202 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.761 ppm Count: 50 Average Difference: 0.238 +/- 1.763 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 54 Average Difference: -0.264 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.288 -1.471 RESID 2 (L): HA 4.481 4.481 4.806 -0.325 RESID 2 (L): CA 54.502 54.502 55.141 -0.639 RESID 2 (L): CB 42.410 42.410 42.507 -0.097 RESID 2 (L): H 8.411 8.411 8.485 -0.074 RESID 3 (I): N 130.687 130.687 124.833 5.854 RESID 3 (I): HA 4.979 4.979 4.404 0.575 RESID 3 (I): CA 60.021 60.021 61.272 -1.251 RESID 3 (I): CB 37.984 37.984 38.872 -0.888 RESID 3 (I): H 10.326 10.326 8.394 1.932 RESID 4 (L): N 123.391 123.391 124.557 -1.166 RESID 4 (L): HA 4.783 4.783 4.749 0.034 RESID 4 (L): CA 52.591 52.591 53.826 -1.235 RESID 4 (L): CB 46.491 46.491 43.671 2.820 RESID 4 (L): H 8.793 8.793 8.102 0.691 RESID 5 (T): HA 5.491 5.491 4.642 0.849 RESID 5 (T): CA 61.148 61.148 61.927 -0.779 RESID 5 (T): CB 69.731 69.731 69.671 0.060 RESID 6 (R): N 125.087 125.087 121.080 4.007 RESID 6 (R): HA 4.965 4.965 4.409 0.556 RESID 6 (R): CA 55.121 55.121 55.434 -0.313 RESID 6 (R): CB 38.407 38.407 33.012 5.395 RESID 6 (R): H 9.367 9.367 8.320 1.047 RESID 7 (K): N 123.260 123.260 122.241 1.019 RESID 7 (K): HA 5.098 5.098 4.698 0.400 RESID 7 (K): CA 54.249 54.249 54.293 -0.044 RESID 7 (K): CB 34.255 34.255 34.377 -0.122 RESID 7 (K): H 9.406 9.406 8.474 0.932 RESID 8 (V): N 118.507 118.507 118.451 0.056 RESID 8 (V): HA 3.307 3.307 4.054 -0.747 RESID 8 (V): CA 65.977 65.977 62.609 3.368 RESID 8 (V): CB 31.572 31.572 31.362 0.210 RESID 8 (V): H 7.764 7.764 8.244 -0.480 RESID 9 (G): N 116.023 116.023 114.695 1.328 RESID 9 (G): CA 44.575 44.575 44.913 -0.338 RESID 9 (G): H 9.238 9.238 9.172 0.066 RESID 10 (E): N 119.392 119.392 119.588 -0.196 RESID 10 (E): HA 4.892 4.892 4.775 0.117 RESID 10 (E): CA 55.758 55.758 54.368 1.390 RESID 10 (E): CB 32.841 32.841 32.821 0.020 RESID 10 (E): H 8.401 8.401 7.850 0.551 RESID 11 (S): N 112.280 112.280 113.857 -1.577 RESID 11 (S): HA 5.870 5.870 5.466 0.404 RESID 11 (S): CA 57.964 57.964 56.764 1.200 RESID 11 (S): CB 66.971 66.971 66.098 0.873 RESID 11 (S): H 8.618 8.618 8.378 0.240 RESID 12 (I): N 124.303 124.303 119.276 5.027 RESID 12 (I): HA 4.354 4.354 4.463 -0.109 RESID 12 (I): CA 59.981 59.981 60.543 -0.562 RESID 12 (I): CB 42.755 42.755 43.141 -0.386 RESID 12 (I): H 9.328 9.328 8.758 0.570 RESID 13 (N): N 126.189 126.189 121.342 4.847 RESID 13 (N): HA 5.017 5.017 5.205 -0.188 RESID 13 (N): CA 53.399 53.399 52.280 1.119 RESID 13 (N): CB 41.442 41.442 42.093 -0.651 RESID 13 (N): H 9.395 9.395 8.404 0.991 RESID 14 (I): N 123.998 123.998 120.562 3.436 RESID 14 (I): HA 4.445 4.445 4.432 0.013 RESID 14 (I): CA 60.539 60.539 60.677 -0.138 RESID 14 (I): CB 38.509 38.509 41.606 -3.097 RESID 14 (I): H 8.455 8.455 8.494 -0.039 RESID 15 (G): N 115.223 115.223 113.354 1.869 RESID 15 (G): CA 45.948 45.948 46.173 -0.225 RESID 15 (G): H 9.039 9.039 8.590 0.449 RESID 16 (D): N 120.438 120.438 121.011 -0.573 RESID 16 (D): HA 4.912 4.912 4.692 0.220 RESID 16 (D): CA 55.306 55.306 54.098 1.208 RESID 16 (D): CB 42.366 42.366 41.416 0.950 RESID 16 (D): H 8.714 8.714 8.350 0.364 RESID 17 (D): N 115.581 115.581 119.845 -4.264 RESID 17 (D): HA 4.728 4.728 4.854 -0.126 RESID 17 (D): CA 54.179 54.179 54.019 0.160 RESID 17 (D): CB 42.533 42.533 43.933 -1.400 RESID 17 (D): H 8.158 8.158 7.918 0.240 RESID 18 (I): N 118.645 118.645 120.053 -1.408 RESID 18 (I): HA 5.188 5.188 5.157 0.031 RESID 18 (I): CA 60.085 60.085 60.335 -0.250 RESID 18 (I): CB 39.696 39.696 42.107 -2.411 RESID 18 (I): H 7.180 7.180 7.645 -0.465 RESID 19 (T): N 122.845 122.845 120.949 1.896 RESID 19 (T): HA 5.117 5.117 5.021 0.096 RESID 19 (T): CA 61.009 61.009 61.519 -0.510 RESID 19 (T): CB 71.661 71.661 72.381 -0.720 RESID 19 (T): H 8.970 8.970 8.820 0.150 RESID 20 (I): N 123.857 123.857 121.933 1.924 RESID 20 (I): HA 4.892 4.892 4.885 0.007 RESID 20 (I): CA 58.951 58.951 59.467 -0.516 RESID 20 (I): CB 40.338 40.338 42.102 -1.764 RESID 20 (I): H 8.954 8.954 9.112 -0.158 RESID 21 (T): N 123.681 123.681 119.543 4.138 RESID 21 (T): HA 4.840 4.840 4.960 -0.120 RESID 21 (T): CA 61.503 61.503 61.373 0.129 RESID 21 (T): CB 71.965 71.965 72.179 -0.214 RESID 21 (T): H 9.428 9.428 8.855 0.573 RESID 22 (I): N 125.758 125.758 126.598 -0.840 RESID 22 (I): HA 4.124 4.124 4.513 -0.389 RESID 22 (I): CA 59.258 59.258 58.291 0.967 RESID 22 (I): CB 33.924 33.924 38.001 -4.077 RESID 22 (I): H 8.131 8.131 8.473 -0.342 RESID 23 (L): N 129.382 129.382 128.530 0.852 RESID 23 (L): HA 4.519 4.519 4.311 0.208 RESID 23 (L): CA 55.574 55.574 56.161 -0.587 RESID 23 (L): CB 42.386 42.386 41.729 0.657 RESID 23 (L): H 8.893 8.893 8.269 0.624 RESID 24 (G): N 104.715 104.715 104.285 0.430 RESID 24 (G): CA 45.984 45.984 44.861 1.123 RESID 24 (G): H 7.559 7.559 7.580 -0.021 RESID 25 (V): N 120.337 120.337 116.204 4.133 RESID 25 (V): HA 4.647 4.647 4.799 -0.152 RESID 25 (V): CA 61.477 61.477 58.671 2.806 RESID 25 (V): CB 35.733 35.733 35.202 0.531 RESID 25 (V): H 8.431 8.431 8.319 0.112 RESID 26 (S): N 121.660 121.660 117.376 4.284 RESID 26 (S): HA 4.658 4.658 4.597 0.061 RESID 26 (S): CA 56.395 56.395 57.997 -1.602 RESID 26 (S): CB 63.731 63.731 63.649 0.082 RESID 26 (S): H 8.614 8.614 8.890 -0.276 RESID 27 (G): N 118.321 118.321 112.263 6.058 RESID 27 (G): CA 47.462 47.462 45.690 1.772 RESID 27 (G): H 8.916 8.916 8.207 0.709 RESID 28 (Q): N 124.491 124.491 123.052 1.439 RESID 28 (Q): HA 4.318 4.318 4.235 0.083 RESID 28 (Q): CA 55.105 55.105 56.603 -1.498 RESID 28 (Q): CB 29.738 29.738 28.767 0.972 RESID 28 (Q): H 8.814 8.814 8.588 0.226 RESID 29 (Q): N 117.410 117.410 119.445 -2.035 RESID 29 (Q): HA 4.663 4.663 4.411 0.252 RESID 29 (Q): CA 55.384 55.384 55.840 -0.456 RESID 29 (Q): CB 31.370 31.370 30.267 1.103 RESID 29 (Q): H 8.310 8.310 7.538 0.772 RESID 30 (V): N 123.844 123.844 121.465 2.379 RESID 30 (V): HA 4.550 4.550 4.385 0.165 RESID 30 (V): CA 60.630 60.630 61.572 -0.942 RESID 30 (V): CB 34.546 34.546 34.773 -0.227 RESID 30 (V): H 9.146 9.146 8.355 0.791 RESID 31 (R): N 128.326 128.326 127.176 1.150 RESID 31 (R): HA 4.651 4.651 4.759 -0.108 RESID 31 (R): CA 55.755 55.755 55.041 0.714 RESID 31 (R): CB 31.847 31.847 31.865 -0.018 RESID 31 (R): H 8.742 8.742 8.473 0.269 RESID 32 (I): N 127.673 127.673 122.716 4.957 RESID 32 (I): HA 4.633 4.633 4.842 -0.209 RESID 32 (I): CA 59.786 59.786 59.448 0.338 RESID 32 (I): CB 40.704 40.704 42.108 -1.404 RESID 32 (I): H 9.018 9.018 8.483 0.535 RESID 33 (G): N 112.593 112.593 111.135 1.458 RESID 33 (G): CA 44.712 44.712 43.945 0.767 RESID 33 (G): H 9.193 9.193 8.996 0.197 RESID 34 (I): N 125.160 125.160 120.133 5.027 RESID 34 (I): HA 4.803 4.803 4.757 0.046 RESID 34 (I): CA 60.898 60.898 60.293 0.605 RESID 34 (I): CB 41.105 41.105 42.497 -1.392 RESID 34 (I): H 9.635 9.635 8.181 1.454 RESID 35 (N): N 129.265 129.265 123.766 5.499 RESID 35 (N): HA 5.090 5.090 4.988 0.102 RESID 35 (N): CA 52.111 52.111 52.687 -0.576 RESID 35 (N): CB 40.176 40.176 40.935 -0.759 RESID 35 (N): H 9.012 9.012 8.903 0.109 RESID 36 (A): N 125.567 125.567 127.440 -1.873 RESID 36 (A): HA 5.060 5.060 5.203 -0.143 RESID 36 (A): CA 49.329 49.329 49.578 -0.249 RESID 36 (A): CB 19.983 19.983 21.018 -1.035 RESID 36 (A): H 8.239 8.239 8.154 0.085 RESID 37 (P): HA 4.409 4.409 4.551 -0.142 RESID 37 (P): CA 62.901 62.901 62.304 0.597 RESID 37 (P): CB 32.399 32.399 32.791 -0.392 RESID 38 (K): N 121.055 121.055 121.117 -0.062 RESID 38 (K): HA 3.771 3.771 4.009 -0.238 RESID 38 (K): CA 58.837 58.837 57.879 0.958 RESID 38 (K): CB 31.852 31.852 32.082 -0.230 RESID 38 (K): H 8.559 8.559 8.634 -0.075 RESID 39 (D): N 113.847 113.847 117.609 -3.762 RESID 39 (D): HA 4.341 4.341 4.504 -0.163 RESID 39 (D): CA 54.031 54.031 55.432 -1.401 RESID 39 (D): CB 39.804 39.804 40.996 -1.192 RESID 39 (D): H 8.139 8.139 8.175 -0.036 RESID 40 (V): N 122.630 122.630 114.428 8.202 RESID 40 (V): HA 3.951 3.951 4.482 -0.531 RESID 40 (V): CA 61.918 61.918 59.600 2.318 RESID 40 (V): CB 31.881 31.881 35.379 -3.498 RESID 40 (V): H 8.009 8.009 7.524 0.485 RESID 41 (A): N 133.597 133.597 123.096 10.501 RESID 41 (A): HA 4.447 4.447 4.739 -0.292 RESID 41 (A): CA 52.249 52.249 50.947 1.302 RESID 41 (A): CB 19.087 19.087 20.024 -0.937 RESID 41 (A): H 8.876 8.876 8.224 0.652 RESID 42 (V): N 125.047 125.047 118.156 6.891 RESID 42 (V): HA 4.404 4.404 4.385 0.019 RESID 42 (V): CA 60.587 60.587 61.120 -0.533 RESID 42 (V): CB 33.644 33.644 33.492 0.152 RESID 42 (V): H 7.805 7.805 7.854 -0.049 RESID 43 (H): N 118.998 118.998 122.725 -3.727 RESID 43 (H): HA 5.481 5.481 4.809 0.672 RESID 43 (H): CA 53.970 53.970 55.325 -1.355 RESID 43 (H): CB 37.457 37.457 32.094 5.363 RESID 43 (H): H 8.657 8.657 8.326 0.331 RESID 44 (R): N 122.532 122.532 121.588 0.944 RESID 44 (R): HA 3.929 3.929 4.300 -0.371 RESID 44 (R): CA 58.401 58.401 56.032 2.369 RESID 44 (R): H 8.949 8.949 8.719 0.230 RESID 45 (E): N 126.110 126.110 122.731 3.379 RESID 45 (E): HA 4.351 4.351 3.993 0.358 RESID 45 (E): CA 59.692 59.692 59.810 -0.118 RESID 45 (E): CB 30.052 30.052 29.780 0.272 RESID 45 (E): H 7.878 7.878 8.870 -0.992 RESID 46 (E): N 118.207 118.207 118.648 -0.441 RESID 46 (E): HA 4.251 4.251 4.173 0.078 RESID 46 (E): CA 58.705 58.705 58.953 -0.248 RESID 46 (E): CB 27.062 27.062 29.006 -1.944 RESID 46 (E): H 10.784 10.784 8.683 2.101 RESID 47 (I): N 122.316 122.316 120.130 2.186 RESID 47 (I): HA 3.827 3.827 3.867 -0.040 RESID 47 (I): CA 61.180 61.180 63.153 -1.973 RESID 47 (I): CB 34.717 34.717 37.908 -3.191 RESID 47 (I): H 7.229 7.229 7.456 -0.227 RESID 48 (Y): N 122.269 122.269 121.747 0.522 RESID 48 (Y): HA 3.645 3.645 3.958 -0.313 RESID 48 (Y): CA 62.072 62.072 61.982 0.090 RESID 48 (Y): CB 39.049 39.049 38.158 0.891 RESID 48 (Y): H 8.124 8.124 8.452 -0.328 RESID 49 (Q): N 115.409 115.409 115.226 0.183 RESID 49 (Q): HA 3.836 3.836 3.980 -0.144 RESID 49 (Q): CA 58.471 58.471 57.995 0.477 RESID 49 (Q): CB 28.183 28.183 28.508 -0.324 RESID 49 (Q): H 8.604 8.604 7.982 0.622 RESID 50 (R): N 120.065 120.065 116.037 4.028 RESID 50 (R): HA 3.989 3.989 4.240 -0.251 RESID 50 (R): CA 59.002 59.002 56.658 2.344 RESID 50 (R): CB 30.411 30.411 30.321 0.090 RESID 50 (R): H 7.165 7.165 7.618 -0.453 RESID 51 (I): N 120.716 120.716 118.046 2.670 RESID 51 (I): HA 3.617 3.617 4.039 -0.422 RESID 51 (I): CA 64.243 64.243 62.168 2.075 RESID 51 (I): CB 38.001 38.001 39.061 -1.060 RESID 51 (I): H 7.884 7.884 7.485 0.399 RESID 52 (Q): N 118.921 118.921 119.026 -0.105 RESID 52 (Q): HA 3.807 3.807 4.052 -0.245 RESID 52 (Q): CA 57.372 57.372 55.879 1.494 RESID 52 (Q): CB 28.185 28.185 27.232 0.953 RESID 52 (Q): H 7.905 7.905 7.838 0.067 RESID 53 (A): N 120.638 120.638 121.155 -0.517 RESID 53 (A): HA 4.169 4.169 4.130 0.039 RESID 53 (A): CA 53.093 53.093 53.239 -0.146 RESID 53 (A): CB 18.574 18.574 18.969 -0.395 RESID 53 (A): H 7.601 7.601 8.012 -0.411 RESID 54 (G): N 105.799 105.799 104.052 1.747 RESID 54 (G): CA 45.517 45.517 45.002 0.515 RESID 54 (G): H 7.720 7.720 7.786 -0.066 RESID 55 (L): N 120.711 120.711 116.041 4.670 RESID 55 (L): HA 4.322 4.322 4.853 -0.531 RESID 55 (L): CA 55.256 55.256 55.383 -0.127 RESID 55 (L): CB 42.263 42.263 42.824 -0.561 RESID 55 (L): H 7.687 7.687 7.539 0.148 RESID 56 (T): N 113.068 113.068 115.059 -1.991 RESID 56 (T): HA 4.245 4.245 3.890 0.355 RESID 56 (T): CA 61.383 61.383 64.053 -2.671 RESID 56 (T): CB 69.836 69.836 67.296 2.540 RESID 56 (T): H 7.746 7.746 8.270 -0.524 RESID 57 (A): N 127.221 127.221 121.827 5.394 RESID 57 (A): HA 4.491 4.491 4.651 -0.160 RESID 57 (A): CA 50.540 50.540 50.705 -0.165 RESID 57 (A): CB 18.338 18.338 19.517 -1.179 RESID 57 (A): H 8.065 8.065 7.869 0.196 RESID 58 (P): HA 4.315 4.315 4.425 -0.110 RESID 58 (P): CA 63.349 63.349 62.429 0.920 RESID 58 (P): CB 31.930 31.930 32.398 -0.468 N HA C CA CB H RESID 3 (I): 5.854 0.575 ----- -1.251 -0.888 1.932 RESID 4 (L): -1.166 0.034 ----- -1.235 2.820 0.691 RESID 5 (T): ----- 0.849 ----- -0.779 0.060 ----- RESID 6 (R): 4.007 0.556 ----- -0.313 5.395 1.047 RESID 7 (K): 1.019 0.400 ----- -0.044 -0.122 0.932 RESID 8 (V): 0.056 -0.747 ----- 3.368 0.210 -0.480 RESID 9 (G): 1.328 ----- ----- -0.338 ----- 0.066 RESID 10 (E): -0.196 0.117 ----- 1.390 0.020 0.551 RESID 11 (S): -1.577 0.404 ----- 1.200 0.873 0.240 RESID 12 (I): 5.027 -0.109 ----- -0.562 -0.386 0.570 RESID 13 (N): 4.847 -0.188 ----- 1.119 -0.651 0.991 RESID 14 (I): 3.436 0.013 ----- -0.138 -3.097 -0.039 RESID 15 (G): 1.869 ----- ----- -0.225 ----- 0.449 RESID 16 (D): -0.573 0.220 ----- 1.208 0.950 0.364 RESID 17 (D): -4.264 -0.126 ----- 0.160 -1.400 0.240 RESID 18 (I): -1.408 0.031 ----- -0.250 -2.411 -0.465 RESID 19 (T): 1.896 0.096 ----- -0.510 -0.720 0.150 RESID 20 (I): 1.924 0.007 ----- -0.516 -1.764 -0.158 RESID 21 (T): 4.138 -0.120 ----- 0.129 -0.214 0.573 RESID 22 (I): -0.840 -0.389 ----- 0.967 -4.077 -0.342 RESID 23 (L): 0.852 0.208 ----- -0.587 0.657 0.624 RESID 24 (G): 0.430 ----- ----- 1.123 ----- -0.021 RESID 25 (V): 4.133 -0.152 ----- 2.806 0.531 0.112 RESID 26 (S): 4.284 0.061 ----- -1.602 0.082 -0.276 RESID 27 (G): 6.058 ----- ----- 1.772 ----- 0.709 RESID 28 (Q): 1.439 0.083 ----- -1.498 0.972 0.226 RESID 29 (Q): -2.035 0.252 ----- -0.456 1.103 0.772 RESID 30 (V): 2.379 0.165 ----- -0.942 -0.227 0.791 RESID 31 (R): 1.150 -0.108 ----- 0.714 -0.018 0.269 RESID 32 (I): 4.957 -0.209 ----- 0.338 -1.404 0.535 RESID 33 (G): 1.458 ----- ----- 0.767 ----- 0.197 RESID 34 (I): 5.027 0.046 ----- 0.605 -1.392 1.454 RESID 35 (N): 5.499 0.102 ----- -0.576 -0.759 0.109 RESID 36 (A): -1.873 -0.143 ----- -0.249 -1.035 0.085 RESID 37 (P): ----- -0.142 ----- 0.597 -0.392 ----- RESID 38 (K): -0.062 -0.238 ----- 0.958 -0.230 -0.075 RESID 39 (D): -3.762 -0.163 ----- -1.401 -1.192 -0.036 RESID 40 (V): 8.202 -0.531 ----- 2.318 -3.498 0.485 RESID 41 (A): 10.501 -0.292 ----- 1.302 -0.937 0.652 RESID 42 (V): 6.891 0.019 ----- -0.533 0.152 -0.049 RESID 43 (H): -3.727 0.672 ----- -1.355 5.363 0.331 RESID 44 (R): 0.944 -0.371 ----- 2.369 ----- 0.230 RESID 45 (E): 3.379 0.358 ----- -0.118 0.272 -0.992 RESID 46 (E): -0.441 0.078 ----- -0.248 -1.944 2.101 RESID 47 (I): 2.186 -0.040 ----- -1.973 -3.191 -0.227 RESID 48 (Y): 0.522 -0.313 ----- 0.090 0.891 -0.328 RESID 49 (Q): 0.183 -0.144 ----- 0.477 -0.324 0.622 RESID 50 (R): 4.028 -0.251 ----- 2.344 0.090 -0.453 RESID 51 (I): 2.670 -0.422 ----- 2.075 -1.060 0.399 RESID 52 (Q): -0.105 -0.245 ----- 1.494 0.953 0.067 RESID 53 (A): -0.517 0.039 ----- -0.146 -0.395 -0.411 RESID 54 (G): 1.747 ----- ----- 0.515 ----- -0.066 RESID 55 (L): 4.670 -0.531 ----- -0.127 -0.561 0.148 RESID 56 (T): -1.991 0.355 ----- -2.671 2.540 -0.524 RESID 57 (A): 5.394 -0.160 ----- -0.165 -1.179 0.196 RESID 58 (P): ----- -0.110 ----- 0.920 -0.468 ----- DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 54 Average Difference: -1.822 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 62 Average Difference: 0.001 +/- 0.336 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: 1.234 ppm Count: 57 Average Difference: -0.205 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 50 Average Difference: 0.242 +/- 1.764 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 54 Average Difference: -0.276 +/- 0.575 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.255 -1.438 RESID 2 (L): HA 4.481 4.481 4.807 -0.326 RESID 2 (L): CA 54.502 54.502 54.993 -0.491 RESID 2 (L): CB 42.410 42.410 42.371 0.039 RESID 2 (L): H 8.411 8.411 8.466 -0.055 RESID 3 (I): N 130.687 130.687 124.807 5.880 RESID 3 (I): HA 4.979 4.979 4.350 0.629 RESID 3 (I): CA 60.021 60.021 61.119 -1.098 RESID 3 (I): CB 37.984 37.984 38.970 -0.986 RESID 3 (I): H 10.326 10.326 8.333 1.993 RESID 4 (L): N 123.391 123.391 123.812 -0.421 RESID 4 (L): HA 4.783 4.783 4.706 0.077 RESID 4 (L): CA 52.591 52.591 53.895 -1.304 RESID 4 (L): CB 46.491 46.491 44.693 1.798 RESID 4 (L): H 8.793 8.793 8.133 0.660 RESID 5 (T): HA 5.491 5.491 4.620 0.871 RESID 5 (T): CA 61.148 61.148 61.405 -0.257 RESID 5 (T): CB 69.731 69.731 69.657 0.074 RESID 6 (R): N 125.087 125.087 125.695 -0.608 RESID 6 (R): HA 4.965 4.965 4.464 0.501 RESID 6 (R): CA 55.121 55.121 55.435 -0.314 RESID 6 (R): CB 38.407 38.407 31.964 6.443 RESID 6 (R): H 9.367 9.367 8.436 0.931 RESID 7 (K): N 123.260 123.260 124.862 -1.602 RESID 7 (K): HA 5.098 5.098 4.522 0.576 RESID 7 (K): CA 54.249 54.249 55.164 -0.915 RESID 7 (K): CB 34.255 34.255 33.814 0.441 RESID 7 (K): H 9.406 9.406 8.895 0.511 RESID 8 (V): N 118.507 118.507 117.773 0.734 RESID 8 (V): HA 3.307 3.307 3.987 -0.680 RESID 8 (V): CA 65.977 65.977 62.867 3.110 RESID 8 (V): CB 31.572 31.572 31.316 0.256 RESID 8 (V): H 7.764 7.764 8.131 -0.367 RESID 9 (G): N 116.023 116.023 114.504 1.519 RESID 9 (G): CA 44.575 44.575 44.923 -0.348 RESID 9 (G): H 9.238 9.238 9.150 0.088 RESID 10 (E): N 119.392 119.392 119.834 -0.442 RESID 10 (E): HA 4.892 4.892 4.784 0.108 RESID 10 (E): CA 55.758 55.758 54.532 1.226 RESID 10 (E): CB 32.841 32.841 32.100 0.741 RESID 10 (E): H 8.401 8.401 7.894 0.507 RESID 11 (S): N 112.280 112.280 113.381 -1.101 RESID 11 (S): HA 5.870 5.870 5.450 0.420 RESID 11 (S): CA 57.964 57.964 57.168 0.796 RESID 11 (S): CB 66.971 66.971 66.312 0.659 RESID 11 (S): H 8.618 8.618 8.385 0.233 RESID 12 (I): N 124.303 124.303 119.632 4.671 RESID 12 (I): HA 4.354 4.354 4.436 -0.082 RESID 12 (I): CA 59.981 59.981 60.598 -0.617 RESID 12 (I): CB 42.755 42.755 43.124 -0.369 RESID 12 (I): H 9.328 9.328 8.840 0.488 RESID 13 (N): N 126.189 126.189 120.361 5.828 RESID 13 (N): HA 5.017 5.017 5.081 -0.064 RESID 13 (N): CA 53.399 53.399 52.612 0.787 RESID 13 (N): CB 41.442 41.442 41.822 -0.379 RESID 13 (N): H 9.395 9.395 8.476 0.919 RESID 14 (I): N 123.998 123.998 121.219 2.779 RESID 14 (I): HA 4.445 4.445 4.465 -0.020 RESID 14 (I): CA 60.539 60.539 60.674 -0.135 RESID 14 (I): CB 38.509 38.509 41.389 -2.880 RESID 14 (I): H 8.455 8.455 8.415 0.040 RESID 15 (G): N 115.223 115.223 113.333 1.890 RESID 15 (G): CA 45.948 45.948 46.448 -0.500 RESID 15 (G): H 9.039 9.039 8.590 0.449 RESID 16 (D): N 120.438 120.438 121.920 -1.482 RESID 16 (D): HA 4.912 4.912 4.737 0.175 RESID 16 (D): CA 55.306 55.306 54.431 0.875 RESID 16 (D): CB 42.366 42.366 41.377 0.989 RESID 16 (D): H 8.714 8.714 8.258 0.456 RESID 17 (D): N 115.581 115.581 118.972 -3.391 RESID 17 (D): HA 4.728 4.728 4.774 -0.046 RESID 17 (D): CA 54.179 54.179 54.030 0.149 RESID 17 (D): CB 42.533 42.533 43.904 -1.371 RESID 17 (D): H 8.158 8.158 7.854 0.304 RESID 18 (I): N 118.645 118.645 119.990 -1.345 RESID 18 (I): HA 5.188 5.188 5.039 0.149 RESID 18 (I): CA 60.085 60.085 60.357 -0.272 RESID 18 (I): CB 39.696 39.696 42.208 -2.512 RESID 18 (I): H 7.180 7.180 7.676 -0.496 RESID 19 (T): N 122.845 122.845 121.091 1.754 RESID 19 (T): HA 5.117 5.117 4.964 0.153 RESID 19 (T): CA 61.009 61.009 61.459 -0.450 RESID 19 (T): CB 71.661 71.661 72.018 -0.357 RESID 19 (T): H 8.970 8.970 8.712 0.258 RESID 20 (I): N 123.857 123.857 122.302 1.555 RESID 20 (I): HA 4.892 4.892 4.979 -0.087 RESID 20 (I): CA 58.951 58.951 59.050 -0.099 RESID 20 (I): CB 40.338 40.338 41.957 -1.619 RESID 20 (I): H 8.954 8.954 8.977 -0.023 RESID 21 (T): N 123.681 123.681 119.265 4.416 RESID 21 (T): HA 4.840 4.840 4.946 -0.106 RESID 21 (T): CA 61.503 61.503 61.789 -0.286 RESID 21 (T): CB 71.965 71.965 72.352 -0.387 RESID 21 (T): H 9.428 9.428 8.963 0.465 RESID 22 (I): N 125.758 125.758 125.996 -0.238 RESID 22 (I): HA 4.124 4.124 4.601 -0.477 RESID 22 (I): CA 59.258 59.258 58.231 1.027 RESID 22 (I): CB 33.924 33.924 38.185 -4.261 RESID 22 (I): H 8.131 8.131 8.353 -0.222 RESID 23 (L): N 129.382 129.382 129.251 0.131 RESID 23 (L): HA 4.519 4.519 4.168 0.350 RESID 23 (L): CA 55.574 55.574 56.153 -0.579 RESID 23 (L): CB 42.386 42.386 41.807 0.579 RESID 23 (L): H 8.893 8.893 8.230 0.663 RESID 24 (G): N 104.715 104.715 104.668 0.047 RESID 24 (G): CA 45.984 45.984 45.101 0.883 RESID 24 (G): H 7.559 7.559 7.489 0.070 RESID 25 (V): N 120.337 120.337 118.785 1.552 RESID 25 (V): HA 4.647 4.647 4.502 0.145 RESID 25 (V): CA 61.477 61.477 61.251 0.226 RESID 25 (V): CB 35.733 35.733 35.243 0.490 RESID 25 (V): H 8.431 8.431 8.303 0.128 RESID 26 (S): N 121.660 121.660 124.898 -3.238 RESID 26 (S): HA 4.658 4.658 4.761 -0.103 RESID 26 (S): CA 56.395 56.395 58.016 -1.621 RESID 26 (S): CB 63.731 63.731 63.531 0.200 RESID 26 (S): H 8.614 8.614 9.122 -0.508 RESID 27 (G): N 118.321 118.321 112.379 5.942 RESID 27 (G): CA 47.462 47.462 46.063 1.399 RESID 27 (G): H 8.916 8.916 8.463 0.453 RESID 28 (Q): N 124.491 124.491 122.895 1.596 RESID 28 (Q): HA 4.318 4.318 4.229 0.089 RESID 28 (Q): CA 55.105 55.105 56.655 -1.550 RESID 28 (Q): CB 29.738 29.738 28.777 0.961 RESID 28 (Q): H 8.814 8.814 8.586 0.228 RESID 29 (Q): N 117.410 117.410 119.582 -2.172 RESID 29 (Q): HA 4.663 4.663 4.410 0.253 RESID 29 (Q): CA 55.384 55.384 55.917 -0.533 RESID 29 (Q): CB 31.370 31.370 30.236 1.133 RESID 29 (Q): H 8.310 8.310 7.555 0.755 RESID 30 (V): N 123.844 123.844 121.601 2.243 RESID 30 (V): HA 4.550 4.550 4.269 0.281 RESID 30 (V): CA 60.630 60.630 61.588 -0.958 RESID 30 (V): CB 34.546 34.546 34.770 -0.224 RESID 30 (V): H 9.146 9.146 8.346 0.800 RESID 31 (R): N 128.326 128.326 127.289 1.037 RESID 31 (R): HA 4.651 4.651 4.756 -0.105 RESID 31 (R): CA 55.755 55.755 54.953 0.802 RESID 31 (R): CB 31.847 31.847 32.116 -0.269 RESID 31 (R): H 8.742 8.742 8.222 0.520 RESID 32 (I): N 127.673 127.673 123.825 3.848 RESID 32 (I): HA 4.633 4.633 4.682 -0.049 RESID 32 (I): CA 59.786 59.786 59.532 0.253 RESID 32 (I): CB 40.704 40.704 41.918 -1.214 RESID 32 (I): H 9.018 9.018 8.487 0.531 RESID 33 (G): N 112.593 112.593 112.121 0.472 RESID 33 (G): CA 44.712 44.712 43.469 1.243 RESID 33 (G): H 9.193 9.193 8.888 0.305 RESID 34 (I): N 125.160 125.160 121.494 3.666 RESID 34 (I): HA 4.803 4.803 4.723 0.080 RESID 34 (I): CA 60.898 60.898 60.290 0.608 RESID 34 (I): CB 41.105 41.105 42.460 -1.355 RESID 34 (I): H 9.635 9.635 8.375 1.260 RESID 35 (N): N 129.265 129.265 124.245 5.020 RESID 35 (N): HA 5.090 5.090 4.950 0.140 RESID 35 (N): CA 52.111 52.111 52.904 -0.793 RESID 35 (N): CB 40.176 40.176 40.778 -0.602 RESID 35 (N): H 9.012 9.012 8.785 0.227 RESID 36 (A): N 125.567 125.567 127.615 -2.048 RESID 36 (A): HA 5.060 5.060 5.143 -0.083 RESID 36 (A): CA 49.329 49.329 49.696 -0.367 RESID 36 (A): CB 19.983 19.983 20.973 -0.990 RESID 36 (A): H 8.239 8.239 8.132 0.107 RESID 37 (P): HA 4.409 4.409 4.614 -0.205 RESID 37 (P): CA 62.901 62.901 62.218 0.683 RESID 37 (P): CB 32.399 32.399 32.237 0.162 RESID 38 (K): N 121.055 121.055 121.246 -0.191 RESID 38 (K): HA 3.771 3.771 4.194 -0.423 RESID 38 (K): CA 58.837 58.837 57.690 1.147 RESID 38 (K): CB 31.852 31.852 31.774 0.078 RESID 38 (K): H 8.559 8.559 8.493 0.066 RESID 39 (D): N 113.847 113.847 118.434 -4.587 RESID 39 (D): HA 4.341 4.341 4.490 -0.149 RESID 39 (D): CA 54.031 54.031 54.823 -0.792 RESID 39 (D): CB 39.804 39.804 41.104 -1.300 RESID 39 (D): H 8.139 8.139 8.221 -0.082 RESID 40 (V): N 122.630 122.630 114.016 8.614 RESID 40 (V): HA 3.951 3.951 4.498 -0.547 RESID 40 (V): CA 61.918 61.918 59.712 2.206 RESID 40 (V): CB 31.881 31.881 35.657 -3.776 RESID 40 (V): H 8.009 8.009 7.439 0.570 RESID 41 (A): N 133.597 133.597 123.558 10.039 RESID 41 (A): HA 4.447 4.447 4.952 -0.505 RESID 41 (A): CA 52.249 52.249 51.294 0.955 RESID 41 (A): CB 19.087 19.087 20.503 -1.416 RESID 41 (A): H 8.876 8.876 8.203 0.673 RESID 42 (V): N 125.047 125.047 117.386 7.661 RESID 42 (V): HA 4.404 4.404 4.376 0.028 RESID 42 (V): CA 60.587 60.587 61.468 -0.881 RESID 42 (V): CB 33.644 33.644 33.009 0.635 RESID 42 (V): H 7.805 7.805 7.687 0.118 RESID 43 (H): N 118.998 118.998 122.845 -3.847 RESID 43 (H): HA 5.481 5.481 4.738 0.743 RESID 43 (H): CA 53.970 53.970 55.163 -1.193 RESID 43 (H): CB 37.457 37.457 31.779 5.678 RESID 43 (H): H 8.657 8.657 8.330 0.327 RESID 44 (R): N 122.532 122.532 121.462 1.070 RESID 44 (R): HA 3.929 3.929 4.296 -0.367 RESID 44 (R): CA 58.401 58.401 56.098 2.303 RESID 44 (R): H 8.949 8.949 8.733 0.216 RESID 45 (E): N 126.110 126.110 122.777 3.333 RESID 45 (E): HA 4.351 4.351 4.026 0.325 RESID 45 (E): CA 59.692 59.692 59.840 -0.147 RESID 45 (E): CB 30.052 30.052 29.721 0.331 RESID 45 (E): H 7.878 7.878 8.945 -1.067 RESID 46 (E): N 118.207 118.207 118.193 0.014 RESID 46 (E): HA 4.251 4.251 4.157 0.094 RESID 46 (E): CA 58.705 58.705 58.976 -0.271 RESID 46 (E): CB 27.062 27.062 29.066 -2.004 RESID 46 (E): H 10.784 10.784 8.697 2.087 RESID 47 (I): N 122.316 122.316 118.502 3.814 RESID 47 (I): HA 3.827 3.827 3.974 -0.147 RESID 47 (I): CA 61.180 61.180 61.880 -0.701 RESID 47 (I): CB 34.717 34.717 37.963 -3.246 RESID 47 (I): H 7.229 7.229 7.358 -0.129 RESID 48 (Y): N 122.269 122.269 122.527 -0.258 RESID 48 (Y): HA 3.645 3.645 3.990 -0.345 RESID 48 (Y): CA 62.072 62.072 61.565 0.507 RESID 48 (Y): CB 39.049 39.049 38.333 0.716 RESID 48 (Y): H 8.124 8.124 8.719 -0.595 RESID 49 (Q): N 115.409 115.409 114.974 0.435 RESID 49 (Q): HA 3.836 3.836 3.995 -0.159 RESID 49 (Q): CA 58.471 58.471 57.932 0.539 RESID 49 (Q): CB 28.183 28.183 28.420 -0.237 RESID 49 (Q): H 8.604 8.604 7.755 0.849 RESID 50 (R): N 120.065 120.065 117.374 2.691 RESID 50 (R): HA 3.989 3.989 4.221 -0.232 RESID 50 (R): CA 59.002 59.002 56.678 2.324 RESID 50 (R): CB 30.411 30.411 30.102 0.309 RESID 50 (R): H 7.165 7.165 7.679 -0.514 RESID 51 (I): N 120.716 120.716 118.751 1.965 RESID 51 (I): HA 3.617 3.617 3.817 -0.200 RESID 51 (I): CA 64.243 64.243 63.078 1.165 RESID 51 (I): CB 38.001 38.001 37.331 0.670 RESID 51 (I): H 7.884 7.884 7.391 0.493 RESID 52 (Q): N 118.921 118.921 116.685 2.236 RESID 52 (Q): HA 3.807 3.807 4.226 -0.419 RESID 52 (Q): CA 57.372 57.372 55.589 1.783 RESID 52 (Q): CB 28.185 28.185 28.830 -0.645 RESID 52 (Q): H 7.905 7.905 7.554 0.351 RESID 53 (A): N 120.638 120.638 119.540 1.098 RESID 53 (A): HA 4.169 4.169 4.585 -0.416 RESID 53 (A): CA 53.093 53.093 52.355 0.738 RESID 53 (A): CB 18.574 18.574 20.757 -2.183 RESID 53 (A): H 7.601 7.601 7.520 0.081 RESID 54 (G): N 105.799 105.799 106.448 -0.649 RESID 54 (G): CA 45.517 45.517 45.444 0.073 RESID 54 (G): H 7.720 7.720 7.991 -0.271 RESID 55 (L): N 120.711 120.711 117.861 2.850 RESID 55 (L): HA 4.322 4.322 4.007 0.315 RESID 55 (L): CA 55.256 55.256 55.622 -0.366 RESID 55 (L): CB 42.263 42.263 40.964 1.299 RESID 55 (L): H 7.687 7.687 8.263 -0.576 RESID 56 (T): N 113.068 113.068 111.197 1.871 RESID 56 (T): HA 4.245 4.245 4.330 -0.085 RESID 56 (T): CA 61.383 61.383 62.235 -0.852 RESID 56 (T): CB 69.836 69.836 69.637 0.199 RESID 56 (T): H 7.746 7.746 7.968 -0.222 RESID 57 (A): N 127.221 127.221 122.783 4.438 RESID 57 (A): HA 4.491 4.491 4.786 -0.295 RESID 57 (A): CA 50.540 50.540 51.084 -0.544 RESID 57 (A): CB 18.338 18.338 18.404 -0.066 RESID 57 (A): H 8.065 8.065 7.979 0.086 RESID 58 (P): HA 4.315 4.315 4.581 -0.266 RESID 58 (P): CA 63.349 63.349 64.595 -1.246 RESID 58 (P): CB 31.930 31.930 31.925 0.005 N HA C CA CB H RESID 3 (I): 5.880 0.629 ----- -1.098 -0.986 1.993 RESID 4 (L): -0.421 0.077 ----- -1.304 1.798 0.660 RESID 5 (T): ----- 0.871 ----- -0.257 0.074 ----- RESID 6 (R): -0.608 0.501 ----- -0.314 6.443 0.931 RESID 7 (K): -1.602 0.576 ----- -0.915 0.441 0.511 RESID 8 (V): 0.734 -0.680 ----- 3.110 0.256 -0.367 RESID 9 (G): 1.519 ----- ----- -0.348 ----- 0.088 RESID 10 (E): -0.442 0.108 ----- 1.226 0.741 0.507 RESID 11 (S): -1.101 0.420 ----- 0.796 0.659 0.233 RESID 12 (I): 4.671 -0.082 ----- -0.617 -0.369 0.488 RESID 13 (N): 5.828 -0.064 ----- 0.787 -0.379 0.919 RESID 14 (I): 2.779 -0.020 ----- -0.135 -2.880 0.040 RESID 15 (G): 1.890 ----- ----- -0.500 ----- 0.449 RESID 16 (D): -1.482 0.175 ----- 0.875 0.989 0.456 RESID 17 (D): -3.391 -0.046 ----- 0.149 -1.371 0.304 RESID 18 (I): -1.345 0.149 ----- -0.272 -2.512 -0.496 RESID 19 (T): 1.754 0.153 ----- -0.450 -0.357 0.258 RESID 20 (I): 1.555 -0.087 ----- -0.099 -1.619 -0.023 RESID 21 (T): 4.416 -0.106 ----- -0.286 -0.387 0.465 RESID 22 (I): -0.238 -0.477 ----- 1.027 -4.261 -0.222 RESID 23 (L): 0.131 0.350 ----- -0.579 0.579 0.663 RESID 24 (G): 0.047 ----- ----- 0.883 ----- 0.070 RESID 25 (V): 1.552 0.145 ----- 0.226 0.490 0.128 RESID 26 (S): -3.238 -0.103 ----- -1.621 0.200 -0.508 RESID 27 (G): 5.942 ----- ----- 1.399 ----- 0.453 RESID 28 (Q): 1.596 0.089 ----- -1.550 0.961 0.228 RESID 29 (Q): -2.172 0.253 ----- -0.533 1.133 0.755 RESID 30 (V): 2.243 0.281 ----- -0.958 -0.224 0.800 RESID 31 (R): 1.037 -0.105 ----- 0.802 -0.269 0.520 RESID 32 (I): 3.848 -0.049 ----- 0.253 -1.214 0.531 RESID 33 (G): 0.472 ----- ----- 1.243 ----- 0.305 RESID 34 (I): 3.666 0.080 ----- 0.608 -1.355 1.260 RESID 35 (N): 5.020 0.140 ----- -0.793 -0.602 0.227 RESID 36 (A): -2.048 -0.083 ----- -0.367 -0.990 0.107 RESID 37 (P): ----- -0.205 ----- 0.683 0.162 ----- RESID 38 (K): -0.191 -0.423 ----- 1.147 0.078 0.066 RESID 39 (D): -4.587 -0.149 ----- -0.792 -1.300 -0.082 RESID 40 (V): 8.614 -0.547 ----- 2.206 -3.776 0.570 RESID 41 (A): 10.039 -0.505 ----- 0.955 -1.416 0.673 RESID 42 (V): 7.661 0.028 ----- -0.881 0.635 0.118 RESID 43 (H): -3.847 0.743 ----- -1.193 5.678 0.327 RESID 44 (R): 1.070 -0.367 ----- 2.303 ----- 0.216 RESID 45 (E): 3.333 0.325 ----- -0.147 0.331 -1.067 RESID 46 (E): 0.014 0.094 ----- -0.271 -2.004 2.087 RESID 47 (I): 3.814 -0.147 ----- -0.701 -3.246 -0.129 RESID 48 (Y): -0.258 -0.345 ----- 0.507 0.716 -0.595 RESID 49 (Q): 0.435 -0.159 ----- 0.539 -0.237 0.849 RESID 50 (R): 2.691 -0.232 ----- 2.324 0.309 -0.514 RESID 51 (I): 1.965 -0.200 ----- 1.165 0.670 0.493 RESID 52 (Q): 2.236 -0.419 ----- 1.783 -0.645 0.351 RESID 53 (A): 1.098 -0.416 ----- 0.738 -2.183 0.081 RESID 54 (G): -0.649 ----- ----- 0.073 ----- -0.271 RESID 55 (L): 2.850 0.315 ----- -0.366 1.299 -0.576 RESID 56 (T): 1.871 -0.085 ----- -0.852 0.199 -0.222 RESID 57 (A): 4.438 -0.295 ----- -0.544 -0.066 0.086 RESID 58 (P): ----- -0.266 ----- -1.246 0.005 ----- DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 54 Average Difference: -1.475 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 62 Average Difference: -0.000 +/- 0.353 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: 1.046 ppm Count: 57 Average Difference: -0.129 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.826 ppm Count: 50 Average Difference: 0.195 +/- 1.834 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 54 Average Difference: -0.280 +/- 0.567 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 125.565 -0.748 RESID 2 (L): HA 4.481 4.481 4.858 -0.377 RESID 2 (L): CA 54.502 54.502 54.840 -0.338 RESID 2 (L): CB 42.410 42.410 42.737 -0.327 RESID 2 (L): H 8.411 8.411 8.412 -0.001 RESID 3 (I): N 130.687 130.687 123.761 6.926 RESID 3 (I): HA 4.979 4.979 4.505 0.474 RESID 3 (I): CA 60.021 60.021 61.119 -1.098 RESID 3 (I): CB 37.984 37.984 39.722 -1.738 RESID 3 (I): H 10.326 10.326 8.379 1.947 RESID 4 (L): N 123.391 123.391 122.699 0.692 RESID 4 (L): HA 4.783 4.783 4.822 -0.039 RESID 4 (L): CA 52.591 52.591 53.806 -1.215 RESID 4 (L): CB 46.491 46.491 44.028 2.463 RESID 4 (L): H 8.793 8.793 8.017 0.776 RESID 5 (T): HA 5.491 5.491 4.672 0.819 RESID 5 (T): CA 61.148 61.148 61.734 -0.587 RESID 5 (T): CB 69.731 69.731 69.947 -0.216 RESID 6 (R): N 125.087 125.087 121.885 3.202 RESID 6 (R): HA 4.965 4.965 4.385 0.580 RESID 6 (R): CA 55.121 55.121 55.503 -0.382 RESID 6 (R): CB 38.407 38.407 32.270 6.136 RESID 6 (R): H 9.367 9.367 8.337 1.030 RESID 7 (K): N 123.260 123.260 124.488 -1.228 RESID 7 (K): HA 5.098 5.098 4.584 0.514 RESID 7 (K): CA 54.249 54.249 55.157 -0.908 RESID 7 (K): CB 34.255 34.255 33.344 0.911 RESID 7 (K): H 9.406 9.406 8.608 0.798 RESID 8 (V): N 118.507 118.507 117.326 1.181 RESID 8 (V): HA 3.307 3.307 4.012 -0.705 RESID 8 (V): CA 65.977 65.977 63.120 2.857 RESID 8 (V): CB 31.572 31.572 31.516 0.056 RESID 8 (V): H 7.764 7.764 8.093 -0.329 RESID 9 (G): N 116.023 116.023 114.480 1.543 RESID 9 (G): CA 44.575 44.575 44.912 -0.337 RESID 9 (G): H 9.238 9.238 9.203 0.035 RESID 10 (E): N 119.392 119.392 119.642 -0.250 RESID 10 (E): HA 4.892 4.892 4.767 0.125 RESID 10 (E): CA 55.758 55.758 54.354 1.404 RESID 10 (E): CB 32.841 32.841 32.800 0.041 RESID 10 (E): H 8.401 8.401 7.843 0.558 RESID 11 (S): N 112.280 112.280 113.538 -1.258 RESID 11 (S): HA 5.870 5.870 5.380 0.490 RESID 11 (S): CA 57.964 57.964 56.851 1.113 RESID 11 (S): CB 66.971 66.971 66.114 0.857 RESID 11 (S): H 8.618 8.618 8.338 0.280 RESID 12 (I): N 124.303 124.303 119.338 4.965 RESID 12 (I): HA 4.354 4.354 4.507 -0.153 RESID 12 (I): CA 59.981 59.981 60.095 -0.114 RESID 12 (I): CB 42.755 42.755 42.898 -0.142 RESID 12 (I): H 9.328 9.328 8.828 0.500 RESID 13 (N): N 126.189 126.189 120.170 6.019 RESID 13 (N): HA 5.017 5.017 5.321 -0.304 RESID 13 (N): CA 53.399 53.399 52.562 0.837 RESID 13 (N): CB 41.442 41.442 41.826 -0.384 RESID 13 (N): H 9.395 9.395 8.482 0.913 RESID 14 (I): N 123.998 123.998 119.837 4.161 RESID 14 (I): HA 4.445 4.445 4.468 -0.023 RESID 14 (I): CA 60.539 60.539 60.526 0.013 RESID 14 (I): CB 38.509 38.509 41.869 -3.360 RESID 14 (I): H 8.455 8.455 8.452 0.003 RESID 15 (G): N 115.223 115.223 113.046 2.177 RESID 15 (G): CA 45.948 45.948 46.511 -0.563 RESID 15 (G): H 9.039 9.039 8.710 0.329 RESID 16 (D): N 120.438 120.438 115.323 5.115 RESID 16 (D): HA 4.912 4.912 4.286 0.626 RESID 16 (D): CA 55.306 55.306 55.612 -0.306 RESID 16 (D): CB 42.366 42.366 39.765 2.601 RESID 16 (D): H 8.714 8.714 8.523 0.191 RESID 17 (D): N 115.581 115.581 115.961 -0.380 RESID 17 (D): HA 4.728 4.728 4.795 -0.067 RESID 17 (D): CA 54.179 54.179 54.132 0.047 RESID 17 (D): CB 42.533 42.533 43.665 -1.132 RESID 17 (D): H 8.158 8.158 7.802 0.356 RESID 18 (I): N 118.645 118.645 119.969 -1.324 RESID 18 (I): HA 5.188 5.188 5.060 0.128 RESID 18 (I): CA 60.085 60.085 59.853 0.232 RESID 18 (I): CB 39.696 39.696 42.359 -2.663 RESID 18 (I): H 7.180 7.180 8.223 -1.043 RESID 19 (T): N 122.845 122.845 120.685 2.160 RESID 19 (T): HA 5.117 5.117 5.087 0.030 RESID 19 (T): CA 61.009 61.009 61.403 -0.394 RESID 19 (T): CB 71.661 71.661 72.207 -0.546 RESID 19 (T): H 8.970 8.970 8.699 0.271 RESID 20 (I): N 123.857 123.857 123.133 0.724 RESID 20 (I): HA 4.892 4.892 4.961 -0.069 RESID 20 (I): CA 58.951 58.951 59.035 -0.084 RESID 20 (I): CB 40.338 40.338 41.945 -1.607 RESID 20 (I): H 8.954 8.954 9.104 -0.150 RESID 21 (T): N 123.681 123.681 120.827 2.854 RESID 21 (T): HA 4.840 4.840 4.917 -0.077 RESID 21 (T): CA 61.503 61.503 61.636 -0.133 RESID 21 (T): CB 71.965 71.965 71.614 0.351 RESID 21 (T): H 9.428 9.428 8.829 0.599 RESID 22 (I): N 125.758 125.758 129.307 -3.549 RESID 22 (I): HA 4.124 4.124 4.282 -0.158 RESID 22 (I): CA 59.258 59.258 58.818 0.440 RESID 22 (I): CB 33.924 33.924 37.332 -3.408 RESID 22 (I): H 8.131 8.131 8.368 -0.237 RESID 23 (L): N 129.382 129.382 129.670 -0.288 RESID 23 (L): HA 4.519 4.519 4.147 0.372 RESID 23 (L): CA 55.574 55.574 56.057 -0.483 RESID 23 (L): CB 42.386 42.386 41.861 0.525 RESID 23 (L): H 8.893 8.893 8.166 0.727 RESID 24 (G): N 104.715 104.715 104.192 0.523 RESID 24 (G): CA 45.984 45.984 44.975 1.008 RESID 24 (G): H 7.559 7.559 7.536 0.023 RESID 25 (V): N 120.337 120.337 115.817 4.520 RESID 25 (V): HA 4.647 4.647 4.939 -0.292 RESID 25 (V): CA 61.477 61.477 58.887 2.590 RESID 25 (V): CB 35.733 35.733 35.870 -0.137 RESID 25 (V): H 8.431 8.431 8.322 0.109 RESID 26 (S): N 121.660 121.660 118.349 3.311 RESID 26 (S): HA 4.658 4.658 4.626 0.032 RESID 26 (S): CA 56.395 56.395 58.050 -1.655 RESID 26 (S): CB 63.731 63.731 63.689 0.042 RESID 26 (S): H 8.614 8.614 8.753 -0.139 RESID 27 (G): N 118.321 118.321 112.992 5.329 RESID 27 (G): CA 47.462 47.462 45.625 1.837 RESID 27 (G): H 8.916 8.916 8.243 0.673 RESID 28 (Q): N 124.491 124.491 122.996 1.495 RESID 28 (Q): HA 4.318 4.318 4.244 0.074 RESID 28 (Q): CA 55.105 55.105 56.484 -1.379 RESID 28 (Q): CB 29.738 29.738 28.733 1.004 RESID 28 (Q): H 8.814 8.814 8.587 0.227 RESID 29 (Q): N 117.410 117.410 119.554 -2.144 RESID 29 (Q): HA 4.663 4.663 4.383 0.280 RESID 29 (Q): CA 55.384 55.384 55.809 -0.425 RESID 29 (Q): CB 31.370 31.370 30.158 1.212 RESID 29 (Q): H 8.310 8.310 7.608 0.702 RESID 30 (V): N 123.844 123.844 122.440 1.404 RESID 30 (V): HA 4.550 4.550 4.442 0.108 RESID 30 (V): CA 60.630 60.630 61.335 -0.705 RESID 30 (V): CB 34.546 34.546 34.190 0.356 RESID 30 (V): H 9.146 9.146 8.371 0.775 RESID 31 (R): N 128.326 128.326 127.785 0.541 RESID 31 (R): HA 4.651 4.651 4.678 -0.027 RESID 31 (R): CA 55.755 55.755 55.006 0.749 RESID 31 (R): CB 31.847 31.847 31.994 -0.147 RESID 31 (R): H 8.742 8.742 8.543 0.199 RESID 32 (I): N 127.673 127.673 123.671 4.002 RESID 32 (I): HA 4.633 4.633 4.881 -0.248 RESID 32 (I): CA 59.786 59.786 59.483 0.303 RESID 32 (I): CB 40.704 40.704 42.009 -1.305 RESID 32 (I): H 9.018 9.018 8.442 0.576 RESID 33 (G): N 112.593 112.593 112.248 0.345 RESID 33 (G): CA 44.712 44.712 43.336 1.376 RESID 33 (G): H 9.193 9.193 8.909 0.284 RESID 34 (I): N 125.160 125.160 120.933 4.227 RESID 34 (I): HA 4.803 4.803 4.792 0.011 RESID 34 (I): CA 60.898 60.898 60.220 0.678 RESID 34 (I): CB 41.105 41.105 42.334 -1.229 RESID 34 (I): H 9.635 9.635 8.352 1.283 RESID 35 (N): N 129.265 129.265 124.097 5.168 RESID 35 (N): HA 5.090 5.090 4.958 0.132 RESID 35 (N): CA 52.111 52.111 52.984 -0.874 RESID 35 (N): CB 40.176 40.176 40.962 -0.786 RESID 35 (N): H 9.012 9.012 8.723 0.289 RESID 36 (A): N 125.567 125.567 127.635 -2.068 RESID 36 (A): HA 5.060 5.060 5.108 -0.048 RESID 36 (A): CA 49.329 49.329 49.582 -0.253 RESID 36 (A): CB 19.983 19.983 21.007 -1.024 RESID 36 (A): H 8.239 8.239 8.125 0.114 RESID 37 (P): HA 4.409 4.409 4.567 -0.158 RESID 37 (P): CA 62.901 62.901 62.210 0.691 RESID 37 (P): CB 32.399 32.399 32.489 -0.090 RESID 38 (K): N 121.055 121.055 121.473 -0.418 RESID 38 (K): HA 3.771 3.771 4.105 -0.334 RESID 38 (K): CA 58.837 58.837 57.951 0.886 RESID 38 (K): CB 31.852 31.852 31.857 -0.005 RESID 38 (K): H 8.559 8.559 8.579 -0.020 RESID 39 (D): N 113.847 113.847 118.880 -5.033 RESID 39 (D): HA 4.341 4.341 4.479 -0.138 RESID 39 (D): CA 54.031 54.031 55.217 -1.186 RESID 39 (D): CB 39.804 39.804 40.940 -1.136 RESID 39 (D): H 8.139 8.139 8.398 -0.259 RESID 40 (V): N 122.630 122.630 114.633 7.997 RESID 40 (V): HA 3.951 3.951 4.467 -0.516 RESID 40 (V): CA 61.918 61.918 59.721 2.197 RESID 40 (V): CB 31.881 31.881 35.104 -3.223 RESID 40 (V): H 8.009 8.009 7.486 0.523 RESID 41 (A): N 133.597 133.597 123.758 9.839 RESID 41 (A): HA 4.447 4.447 4.902 -0.455 RESID 41 (A): CA 52.249 52.249 51.441 0.808 RESID 41 (A): CB 19.087 19.087 20.361 -1.274 RESID 41 (A): H 8.876 8.876 8.174 0.702 RESID 42 (V): N 125.047 125.047 117.274 7.773 RESID 42 (V): HA 4.404 4.404 4.296 0.108 RESID 42 (V): CA 60.587 60.587 61.724 -1.137 RESID 42 (V): CB 33.644 33.644 33.254 0.390 RESID 42 (V): H 7.805 7.805 7.590 0.215 RESID 43 (H): N 118.998 118.998 123.014 -4.016 RESID 43 (H): HA 5.481 5.481 4.765 0.716 RESID 43 (H): CA 53.970 53.970 55.136 -1.167 RESID 43 (H): CB 37.457 37.457 31.588 5.869 RESID 43 (H): H 8.657 8.657 8.191 0.466 RESID 44 (R): N 122.532 122.532 121.640 0.892 RESID 44 (R): HA 3.929 3.929 4.330 -0.401 RESID 44 (R): CA 58.401 58.401 55.974 2.427 RESID 44 (R): H 8.949 8.949 8.704 0.245 RESID 45 (E): N 126.110 126.110 122.915 3.195 RESID 45 (E): HA 4.351 4.351 4.000 0.351 RESID 45 (E): CA 59.692 59.692 59.722 -0.030 RESID 45 (E): CB 30.052 30.052 29.757 0.295 RESID 45 (E): H 7.878 7.878 8.879 -1.001 RESID 46 (E): N 118.207 118.207 118.442 -0.235 RESID 46 (E): HA 4.251 4.251 4.164 0.087 RESID 46 (E): CA 58.705 58.705 59.216 -0.511 RESID 46 (E): CB 27.062 27.062 29.404 -2.342 RESID 46 (E): H 10.784 10.784 8.698 2.086 RESID 47 (I): N 122.316 122.316 119.058 3.258 RESID 47 (I): HA 3.827 3.827 3.900 -0.073 RESID 47 (I): CA 61.180 61.180 62.022 -0.842 RESID 47 (I): CB 34.717 34.717 36.712 -1.995 RESID 47 (I): H 7.229 7.229 7.576 -0.347 RESID 48 (Y): N 122.269 122.269 121.999 0.270 RESID 48 (Y): HA 3.645 3.645 4.033 -0.388 RESID 48 (Y): CA 62.072 62.072 61.933 0.139 RESID 48 (Y): CB 39.049 39.049 38.140 0.909 RESID 48 (Y): H 8.124 8.124 8.315 -0.191 RESID 49 (Q): N 115.409 115.409 115.295 0.114 RESID 49 (Q): HA 3.836 3.836 3.982 -0.146 RESID 49 (Q): CA 58.471 58.471 57.949 0.522 RESID 49 (Q): CB 28.183 28.183 28.559 -0.376 RESID 49 (Q): H 8.604 8.604 7.847 0.757 RESID 50 (R): N 120.065 120.065 116.111 3.954 RESID 50 (R): HA 3.989 3.989 4.247 -0.258 RESID 50 (R): CA 59.002 59.002 56.581 2.421 RESID 50 (R): CB 30.411 30.411 30.330 0.081 RESID 50 (R): H 7.165 7.165 7.545 -0.380 RESID 51 (I): N 120.716 120.716 118.234 2.482 RESID 51 (I): HA 3.617 3.617 4.059 -0.442 RESID 51 (I): CA 64.243 64.243 62.263 1.980 RESID 51 (I): CB 38.001 38.001 39.105 -1.104 RESID 51 (I): H 7.884 7.884 7.394 0.490 RESID 52 (Q): N 118.921 118.921 118.916 0.005 RESID 52 (Q): HA 3.807 3.807 4.080 -0.273 RESID 52 (Q): CA 57.372 57.372 55.694 1.677 RESID 52 (Q): CB 28.185 28.185 27.357 0.828 RESID 52 (Q): H 7.905 7.905 7.918 -0.013 RESID 53 (A): N 120.638 120.638 121.190 -0.552 RESID 53 (A): HA 4.169 4.169 4.122 0.047 RESID 53 (A): CA 53.093 53.093 53.234 -0.141 RESID 53 (A): CB 18.574 18.574 18.919 -0.345 RESID 53 (A): H 7.601 7.601 8.020 -0.419 RESID 54 (G): N 105.799 105.799 104.007 1.792 RESID 54 (G): CA 45.517 45.517 44.992 0.525 RESID 54 (G): H 7.720 7.720 7.830 -0.110 RESID 55 (L): N 120.711 120.711 116.106 4.605 RESID 55 (L): HA 4.322 4.322 4.808 -0.486 RESID 55 (L): CA 55.256 55.256 55.148 0.108 RESID 55 (L): CB 42.263 42.263 42.850 -0.587 RESID 55 (L): H 7.687 7.687 7.578 0.109 RESID 56 (T): N 113.068 113.068 116.363 -3.295 RESID 56 (T): HA 4.245 4.245 3.876 0.369 RESID 56 (T): CA 61.383 61.383 63.831 -2.448 RESID 56 (T): CB 69.836 69.836 67.046 2.790 RESID 56 (T): H 7.746 7.746 8.045 -0.299 RESID 57 (A): N 127.221 127.221 121.688 5.533 RESID 57 (A): HA 4.491 4.491 4.519 -0.028 RESID 57 (A): CA 50.540 50.540 49.982 0.558 RESID 57 (A): CB 18.338 18.338 19.688 -1.350 RESID 57 (A): H 8.065 8.065 7.763 0.302 RESID 58 (P): HA 4.315 4.315 4.388 -0.073 RESID 58 (P): CA 63.349 63.349 62.341 1.008 RESID 58 (P): CB 31.930 31.930 32.448 -0.518 N HA C CA CB H RESID 3 (I): 6.926 0.474 ----- -1.098 -1.738 1.947 RESID 4 (L): 0.692 -0.039 ----- -1.215 2.463 0.776 RESID 5 (T): ----- 0.819 ----- -0.587 -0.216 ----- RESID 6 (R): 3.202 0.580 ----- -0.382 6.136 1.030 RESID 7 (K): -1.228 0.514 ----- -0.908 0.911 0.798 RESID 8 (V): 1.181 -0.705 ----- 2.857 0.056 -0.329 RESID 9 (G): 1.543 ----- ----- -0.337 ----- 0.035 RESID 10 (E): -0.250 0.125 ----- 1.404 0.041 0.558 RESID 11 (S): -1.258 0.490 ----- 1.113 0.857 0.280 RESID 12 (I): 4.965 -0.153 ----- -0.114 -0.142 0.500 RESID 13 (N): 6.019 -0.304 ----- 0.837 -0.384 0.913 RESID 14 (I): 4.161 -0.023 ----- 0.013 -3.360 0.003 RESID 15 (G): 2.177 ----- ----- -0.563 ----- 0.329 RESID 16 (D): 5.115 0.626 ----- -0.306 2.601 0.191 RESID 17 (D): -0.380 -0.067 ----- 0.047 -1.132 0.356 RESID 18 (I): -1.324 0.128 ----- 0.232 -2.663 -1.043 RESID 19 (T): 2.160 0.030 ----- -0.394 -0.546 0.271 RESID 20 (I): 0.724 -0.069 ----- -0.084 -1.607 -0.150 RESID 21 (T): 2.854 -0.077 ----- -0.133 0.351 0.599 RESID 22 (I): -3.549 -0.158 ----- 0.440 -3.408 -0.237 RESID 23 (L): -0.288 0.372 ----- -0.483 0.525 0.727 RESID 24 (G): 0.523 ----- ----- 1.008 ----- 0.023 RESID 25 (V): 4.520 -0.292 ----- 2.590 -0.137 0.109 RESID 26 (S): 3.311 0.032 ----- -1.655 0.042 -0.139 RESID 27 (G): 5.329 ----- ----- 1.837 ----- 0.673 RESID 28 (Q): 1.495 0.074 ----- -1.379 1.004 0.227 RESID 29 (Q): -2.144 0.280 ----- -0.425 1.212 0.702 RESID 30 (V): 1.404 0.108 ----- -0.705 0.356 0.775 RESID 31 (R): 0.541 -0.027 ----- 0.749 -0.147 0.199 RESID 32 (I): 4.002 -0.248 ----- 0.303 -1.305 0.576 RESID 33 (G): 0.345 ----- ----- 1.376 ----- 0.284 RESID 34 (I): 4.227 0.011 ----- 0.678 -1.229 1.283 RESID 35 (N): 5.168 0.132 ----- -0.874 -0.786 0.289 RESID 36 (A): -2.068 -0.048 ----- -0.253 -1.024 0.114 RESID 37 (P): ----- -0.158 ----- 0.691 -0.090 ----- RESID 38 (K): -0.418 -0.334 ----- 0.886 -0.005 -0.020 RESID 39 (D): -5.033 -0.138 ----- -1.186 -1.136 -0.259 RESID 40 (V): 7.997 -0.516 ----- 2.197 -3.223 0.523 RESID 41 (A): 9.839 -0.455 ----- 0.808 -1.274 0.702 RESID 42 (V): 7.773 0.108 ----- -1.137 0.390 0.215 RESID 43 (H): -4.016 0.716 ----- -1.167 5.869 0.466 RESID 44 (R): 0.892 -0.401 ----- 2.427 ----- 0.245 RESID 45 (E): 3.195 0.351 ----- -0.030 0.295 -1.001 RESID 46 (E): -0.235 0.087 ----- -0.511 -2.342 2.086 RESID 47 (I): 3.258 -0.073 ----- -0.842 -1.995 -0.347 RESID 48 (Y): 0.270 -0.388 ----- 0.139 0.909 -0.191 RESID 49 (Q): 0.114 -0.146 ----- 0.522 -0.376 0.757 RESID 50 (R): 3.954 -0.258 ----- 2.421 0.081 -0.380 RESID 51 (I): 2.482 -0.442 ----- 1.980 -1.104 0.490 RESID 52 (Q): 0.005 -0.273 ----- 1.677 0.828 -0.013 RESID 53 (A): -0.552 0.047 ----- -0.141 -0.345 -0.419 RESID 54 (G): 1.792 ----- ----- 0.525 ----- -0.110 RESID 55 (L): 4.605 -0.486 ----- 0.108 -0.587 0.109 RESID 56 (T): -3.295 0.369 ----- -2.448 2.790 -0.299 RESID 57 (A): 5.533 -0.028 ----- 0.558 -1.350 0.302 RESID 58 (P): ----- -0.073 ----- 1.008 -0.518 ----- DATA CS_STAT_INFO N RMS: 3.626 ppm Count: 54 Average Difference: -1.806 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 62 Average Difference: -0.009 +/- 0.354 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: 1.153 ppm Count: 57 Average Difference: -0.206 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.834 ppm Count: 50 Average Difference: 0.136 +/- 1.847 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 54 Average Difference: -0.288 +/- 0.574 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.734 -1.917 RESID 2 (L): HA 4.481 4.481 4.841 -0.360 RESID 2 (L): CA 54.502 54.502 55.094 -0.592 RESID 2 (L): CB 42.410 42.410 42.601 -0.191 RESID 2 (L): H 8.411 8.411 8.526 -0.115 RESID 3 (I): N 130.687 130.687 124.081 6.606 RESID 3 (I): HA 4.979 4.979 4.346 0.633 RESID 3 (I): CA 60.021 60.021 60.936 -0.915 RESID 3 (I): CB 37.984 37.984 39.043 -1.059 RESID 3 (I): H 10.326 10.326 8.331 1.995 RESID 4 (L): N 123.391 123.391 124.235 -0.844 RESID 4 (L): HA 4.783 4.783 4.712 0.071 RESID 4 (L): CA 52.591 52.591 53.808 -1.217 RESID 4 (L): CB 46.491 46.491 44.520 1.971 RESID 4 (L): H 8.793 8.793 8.241 0.552 RESID 5 (T): HA 5.491 5.491 4.652 0.839 RESID 5 (T): CA 61.148 61.148 61.767 -0.619 RESID 5 (T): CB 69.731 69.731 69.589 0.142 RESID 6 (R): N 125.087 125.087 123.715 1.372 RESID 6 (R): HA 4.965 4.965 4.658 0.307 RESID 6 (R): CA 55.121 55.121 54.865 0.256 RESID 6 (R): CB 38.407 38.407 32.110 6.297 RESID 6 (R): H 9.367 9.367 8.292 1.075 RESID 7 (K): N 123.260 123.260 122.726 0.534 RESID 7 (K): HA 5.098 5.098 4.581 0.517 RESID 7 (K): CA 54.249 54.249 54.862 -0.613 RESID 7 (K): CB 34.255 34.255 34.093 0.162 RESID 7 (K): H 9.406 9.406 8.325 1.081 RESID 8 (V): N 118.507 118.507 119.455 -0.948 RESID 8 (V): HA 3.307 3.307 3.895 -0.588 RESID 8 (V): CA 65.977 65.977 63.512 2.465 RESID 8 (V): CB 31.572 31.572 29.968 1.604 RESID 8 (V): H 7.764 7.764 8.351 -0.587 RESID 9 (G): N 116.023 116.023 116.681 -0.658 RESID 9 (G): CA 44.575 44.575 44.826 -0.251 RESID 9 (G): H 9.238 9.238 9.181 0.057 RESID 10 (E): N 119.392 119.392 121.768 -2.376 RESID 10 (E): HA 4.892 4.892 4.623 0.269 RESID 10 (E): CA 55.758 55.758 55.593 0.165 RESID 10 (E): CB 32.841 32.841 31.175 1.665 RESID 10 (E): H 8.401 8.401 8.288 0.113 RESID 11 (S): N 112.280 112.280 113.298 -1.018 RESID 11 (S): HA 5.870 5.870 5.250 0.620 RESID 11 (S): CA 57.964 57.964 57.020 0.944 RESID 11 (S): CB 66.971 66.971 66.197 0.774 RESID 11 (S): H 8.618 8.618 8.329 0.289 RESID 12 (I): N 124.303 124.303 119.944 4.359 RESID 12 (I): HA 4.354 4.354 4.492 -0.138 RESID 12 (I): CA 59.981 59.981 59.471 0.510 RESID 12 (I): CB 42.755 42.755 42.758 -0.003 RESID 12 (I): H 9.328 9.328 8.834 0.494 RESID 13 (N): N 126.189 126.189 120.984 5.205 RESID 13 (N): HA 5.017 5.017 5.191 -0.174 RESID 13 (N): CA 53.399 53.399 52.181 1.218 RESID 13 (N): CB 41.442 41.442 42.384 -0.942 RESID 13 (N): H 9.395 9.395 8.370 1.025 RESID 14 (I): N 123.998 123.998 120.125 3.873 RESID 14 (I): HA 4.445 4.445 4.448 -0.003 RESID 14 (I): CA 60.539 60.539 60.636 -0.097 RESID 14 (I): CB 38.509 38.509 41.726 -3.217 RESID 14 (I): H 8.455 8.455 8.438 0.017 RESID 15 (G): N 115.223 115.223 112.761 2.462 RESID 15 (G): CA 45.948 45.948 46.121 -0.173 RESID 15 (G): H 9.039 9.039 8.637 0.402 RESID 16 (D): N 120.438 120.438 122.771 -2.333 RESID 16 (D): HA 4.912 4.912 4.736 0.176 RESID 16 (D): CA 55.306 55.306 54.254 1.052 RESID 16 (D): CB 42.366 42.366 41.540 0.826 RESID 16 (D): H 8.714 8.714 8.371 0.343 RESID 17 (D): N 115.581 115.581 119.797 -4.216 RESID 17 (D): HA 4.728 4.728 4.840 -0.112 RESID 17 (D): CA 54.179 54.179 54.113 0.066 RESID 17 (D): CB 42.533 42.533 43.812 -1.279 RESID 17 (D): H 8.158 8.158 7.947 0.211 RESID 18 (I): N 118.645 118.645 120.329 -1.684 RESID 18 (I): HA 5.188 5.188 5.120 0.068 RESID 18 (I): CA 60.085 60.085 60.335 -0.250 RESID 18 (I): CB 39.696 39.696 42.037 -2.341 RESID 18 (I): H 7.180 7.180 7.728 -0.548 RESID 19 (T): N 122.845 122.845 121.002 1.843 RESID 19 (T): HA 5.117 5.117 5.072 0.045 RESID 19 (T): CA 61.009 61.009 61.360 -0.351 RESID 19 (T): CB 71.661 71.661 72.175 -0.514 RESID 19 (T): H 8.970 8.970 8.967 0.003 RESID 20 (I): N 123.857 123.857 121.486 2.371 RESID 20 (I): HA 4.892 4.892 4.884 0.008 RESID 20 (I): CA 58.951 58.951 59.096 -0.145 RESID 20 (I): CB 40.338 40.338 42.122 -1.784 RESID 20 (I): H 8.954 8.954 9.224 -0.270 RESID 21 (T): N 123.681 123.681 120.597 3.084 RESID 21 (T): HA 4.840 4.840 4.870 -0.030 RESID 21 (T): CA 61.503 61.503 62.014 -0.511 RESID 21 (T): CB 71.965 71.965 71.766 0.199 RESID 21 (T): H 9.428 9.428 8.691 0.737 RESID 22 (I): N 125.758 125.758 127.758 -2.000 RESID 22 (I): HA 4.124 4.124 4.312 -0.188 RESID 22 (I): CA 59.258 59.258 59.085 0.173 RESID 22 (I): CB 33.924 33.924 38.056 -4.132 RESID 22 (I): H 8.131 8.131 8.240 -0.109 RESID 23 (L): N 129.382 129.382 130.102 -0.720 RESID 23 (L): HA 4.519 4.519 4.237 0.282 RESID 23 (L): CA 55.574 55.574 55.560 0.014 RESID 23 (L): CB 42.386 42.386 41.973 0.413 RESID 23 (L): H 8.893 8.893 8.232 0.661 RESID 24 (G): N 104.715 104.715 104.905 -0.190 RESID 24 (G): CA 45.984 45.984 44.820 1.164 RESID 24 (G): H 7.559 7.559 7.571 -0.012 RESID 25 (V): N 120.337 120.337 115.170 5.167 RESID 25 (V): HA 4.647 4.647 4.949 -0.302 RESID 25 (V): CA 61.477 61.477 58.996 2.481 RESID 25 (V): CB 35.733 35.733 35.520 0.213 RESID 25 (V): H 8.431 8.431 8.345 0.086 RESID 26 (S): N 121.660 121.660 117.223 4.437 RESID 26 (S): HA 4.658 4.658 4.588 0.070 RESID 26 (S): CA 56.395 56.395 58.026 -1.631 RESID 26 (S): CB 63.731 63.731 63.636 0.095 RESID 26 (S): H 8.614 8.614 8.879 -0.265 RESID 27 (G): N 118.321 118.321 112.590 5.731 RESID 27 (G): CA 47.462 47.462 45.684 1.778 RESID 27 (G): H 8.916 8.916 8.226 0.690 RESID 28 (Q): N 124.491 124.491 123.030 1.461 RESID 28 (Q): HA 4.318 4.318 4.233 0.085 RESID 28 (Q): CA 55.105 55.105 56.559 -1.454 RESID 28 (Q): CB 29.738 29.738 28.751 0.987 RESID 28 (Q): H 8.814 8.814 8.575 0.239 RESID 29 (Q): N 117.410 117.410 119.643 -2.233 RESID 29 (Q): HA 4.663 4.663 4.386 0.277 RESID 29 (Q): CA 55.384 55.384 55.811 -0.427 RESID 29 (Q): CB 31.370 31.370 30.092 1.278 RESID 29 (Q): H 8.310 8.310 7.609 0.701 RESID 30 (V): N 123.844 123.844 123.205 0.639 RESID 30 (V): HA 4.550 4.550 4.437 0.113 RESID 30 (V): CA 60.630 60.630 61.319 -0.689 RESID 30 (V): CB 34.546 34.546 33.750 0.796 RESID 30 (V): H 9.146 9.146 8.394 0.752 RESID 31 (R): N 128.326 128.326 128.215 0.111 RESID 31 (R): HA 4.651 4.651 4.642 0.009 RESID 31 (R): CA 55.755 55.755 55.355 0.401 RESID 31 (R): CB 31.847 31.847 31.599 0.248 RESID 31 (R): H 8.742 8.742 8.389 0.353 RESID 32 (I): N 127.673 127.673 122.423 5.250 RESID 32 (I): HA 4.633 4.633 4.864 -0.231 RESID 32 (I): CA 59.786 59.786 59.426 0.360 RESID 32 (I): CB 40.704 40.704 42.148 -1.444 RESID 32 (I): H 9.018 9.018 8.417 0.601 RESID 33 (G): N 112.593 112.593 110.931 1.662 RESID 33 (G): CA 44.712 44.712 43.851 0.861 RESID 33 (G): H 9.193 9.193 8.916 0.277 RESID 34 (I): N 125.160 125.160 120.007 5.153 RESID 34 (I): HA 4.803 4.803 4.680 0.123 RESID 34 (I): CA 60.898 60.898 60.309 0.590 RESID 34 (I): CB 41.105 41.105 42.375 -1.270 RESID 34 (I): H 9.635 9.635 8.176 1.459 RESID 35 (N): N 129.265 129.265 123.936 5.329 RESID 35 (N): HA 5.090 5.090 4.993 0.097 RESID 35 (N): CA 52.111 52.111 52.584 -0.473 RESID 35 (N): CB 40.176 40.176 40.762 -0.586 RESID 35 (N): H 9.012 9.012 8.841 0.171 RESID 36 (A): N 125.567 125.567 127.783 -2.216 RESID 36 (A): HA 5.060 5.060 5.180 -0.120 RESID 36 (A): CA 49.329 49.329 49.709 -0.380 RESID 36 (A): CB 19.983 19.983 20.969 -0.986 RESID 36 (A): H 8.239 8.239 8.165 0.074 RESID 37 (P): HA 4.409 4.409 4.567 -0.158 RESID 37 (P): CA 62.901 62.901 62.226 0.675 RESID 37 (P): CB 32.399 32.399 32.468 -0.070 RESID 38 (K): N 121.055 121.055 121.000 0.055 RESID 38 (K): HA 3.771 3.771 4.117 -0.346 RESID 38 (K): CA 58.837 58.837 57.649 1.188 RESID 38 (K): CB 31.852 31.852 31.828 0.024 RESID 38 (K): H 8.559 8.559 8.479 0.080 RESID 39 (D): N 113.847 113.847 118.743 -4.896 RESID 39 (D): HA 4.341 4.341 4.490 -0.149 RESID 39 (D): CA 54.031 54.031 54.818 -0.787 RESID 39 (D): CB 39.804 39.804 41.060 -1.256 RESID 39 (D): H 8.139 8.139 8.249 -0.110 RESID 40 (V): N 122.630 122.630 114.280 8.350 RESID 40 (V): HA 3.951 3.951 4.491 -0.540 RESID 40 (V): CA 61.918 61.918 59.656 2.263 RESID 40 (V): CB 31.881 31.881 35.513 -3.631 RESID 40 (V): H 8.009 8.009 7.460 0.549 RESID 41 (A): N 133.597 133.597 124.107 9.490 RESID 41 (A): HA 4.447 4.447 4.965 -0.518 RESID 41 (A): CA 52.249 52.249 51.079 1.170 RESID 41 (A): CB 19.087 19.087 20.153 -1.066 RESID 41 (A): H 8.876 8.876 8.297 0.579 RESID 42 (V): N 125.047 125.047 118.222 6.825 RESID 42 (V): HA 4.404 4.404 4.448 -0.044 RESID 42 (V): CA 60.587 60.587 61.017 -0.430 RESID 42 (V): CB 33.644 33.644 33.606 0.038 RESID 42 (V): H 7.805 7.805 7.920 -0.115 RESID 43 (H): N 118.998 118.998 122.555 -3.557 RESID 43 (H): HA 5.481 5.481 4.817 0.664 RESID 43 (H): CA 53.970 53.970 55.436 -1.466 RESID 43 (H): CB 37.457 37.457 32.355 5.102 RESID 43 (H): H 8.657 8.657 8.398 0.259 RESID 44 (R): N 122.532 122.532 122.270 0.262 RESID 44 (R): HA 3.929 3.929 4.286 -0.357 RESID 44 (R): CA 58.401 58.401 56.308 2.093 RESID 44 (R): H 8.949 8.949 8.654 0.295 RESID 45 (E): N 126.110 126.110 124.350 1.760 RESID 45 (E): HA 4.351 4.351 4.044 0.307 RESID 45 (E): CA 59.692 59.692 59.584 0.108 RESID 45 (E): CB 30.052 30.052 29.628 0.424 RESID 45 (E): H 7.878 7.878 9.027 -1.149 RESID 46 (E): N 118.207 118.207 118.964 -0.757 RESID 46 (E): HA 4.251 4.251 4.186 0.065 RESID 46 (E): CA 58.705 58.705 58.511 0.194 RESID 46 (E): CB 27.062 27.062 29.238 -2.176 RESID 46 (E): H 10.784 10.784 8.570 2.214 RESID 47 (I): N 122.316 122.316 119.186 3.130 RESID 47 (I): HA 3.827 3.827 4.012 -0.185 RESID 47 (I): CA 61.180 61.180 61.703 -0.523 RESID 47 (I): CB 34.717 34.717 37.845 -3.128 RESID 47 (I): H 7.229 7.229 7.693 -0.464 RESID 48 (Y): N 122.269 122.269 122.403 -0.134 RESID 48 (Y): HA 3.645 3.645 3.985 -0.340 RESID 48 (Y): CA 62.072 62.072 61.917 0.155 RESID 48 (Y): CB 39.049 39.049 38.186 0.863 RESID 48 (Y): H 8.124 8.124 8.661 -0.537 RESID 49 (Q): N 115.409 115.409 116.127 -0.718 RESID 49 (Q): HA 3.836 3.836 3.960 -0.124 RESID 49 (Q): CA 58.471 58.471 57.997 0.474 RESID 49 (Q): CB 28.183 28.183 28.352 -0.168 RESID 49 (Q): H 8.604 8.604 7.974 0.630 RESID 50 (R): N 120.065 120.065 117.773 2.292 RESID 50 (R): HA 3.989 3.989 4.272 -0.283 RESID 50 (R): CA 59.002 59.002 57.678 1.324 RESID 50 (R): CB 30.411 30.411 30.358 0.052 RESID 50 (R): H 7.165 7.165 7.784 -0.619 RESID 51 (I): N 120.716 120.716 120.435 0.281 RESID 51 (I): HA 3.617 3.617 3.757 -0.140 RESID 51 (I): CA 64.243 64.243 63.685 0.558 RESID 51 (I): CB 38.001 38.001 37.321 0.680 RESID 51 (I): H 7.884 7.884 7.351 0.533 RESID 52 (Q): N 118.921 118.921 117.415 1.506 RESID 52 (Q): HA 3.807 3.807 4.292 -0.485 RESID 52 (Q): CA 57.372 57.372 55.320 2.052 RESID 52 (Q): CB 28.185 28.185 28.438 -0.253 RESID 52 (Q): H 7.905 7.905 7.534 0.371 RESID 53 (A): N 120.638 120.638 119.852 0.786 RESID 53 (A): HA 4.169 4.169 4.605 -0.436 RESID 53 (A): CA 53.093 53.093 52.289 0.804 RESID 53 (A): CB 18.574 18.574 20.735 -2.161 RESID 53 (A): H 7.601 7.601 7.645 -0.044 RESID 54 (G): N 105.799 105.799 106.512 -0.713 RESID 54 (G): CA 45.517 45.517 45.530 -0.013 RESID 54 (G): H 7.720 7.720 7.789 -0.069 RESID 55 (L): N 120.711 120.711 118.448 2.263 RESID 55 (L): HA 4.322 4.322 4.024 0.298 RESID 55 (L): CA 55.256 55.256 55.368 -0.112 RESID 55 (L): CB 42.263 42.263 41.136 1.127 RESID 55 (L): H 7.687 7.687 8.075 -0.388 RESID 56 (T): N 113.068 113.068 111.143 1.925 RESID 56 (T): HA 4.245 4.245 4.391 -0.146 RESID 56 (T): CA 61.383 61.383 62.195 -0.812 RESID 56 (T): CB 69.836 69.836 69.813 0.023 RESID 56 (T): H 7.746 7.746 8.039 -0.293 RESID 57 (A): N 127.221 127.221 122.924 4.297 RESID 57 (A): HA 4.491 4.491 4.679 -0.188 RESID 57 (A): CA 50.540 50.540 50.749 -0.209 RESID 57 (A): CB 18.338 18.338 19.511 -1.173 RESID 57 (A): H 8.065 8.065 7.583 0.482 RESID 58 (P): HA 4.315 4.315 4.240 0.075 RESID 58 (P): CA 63.349 63.349 64.721 -1.372 RESID 58 (P): CB 31.930 31.930 32.095 -0.165 N HA C CA CB H RESID 3 (I): 6.606 0.633 ----- -0.915 -1.059 1.995 RESID 4 (L): -0.844 0.071 ----- -1.217 1.971 0.552 RESID 5 (T): ----- 0.839 ----- -0.619 0.142 ----- RESID 6 (R): 1.372 0.307 ----- 0.256 6.297 1.075 RESID 7 (K): 0.534 0.517 ----- -0.613 0.162 1.081 RESID 8 (V): -0.948 -0.588 ----- 2.465 1.604 -0.587 RESID 9 (G): -0.658 ----- ----- -0.251 ----- 0.057 RESID 10 (E): -2.376 0.269 ----- 0.165 1.665 0.113 RESID 11 (S): -1.018 0.620 ----- 0.944 0.774 0.289 RESID 12 (I): 4.359 -0.138 ----- 0.510 -0.003 0.494 RESID 13 (N): 5.205 -0.174 ----- 1.218 -0.942 1.025 RESID 14 (I): 3.873 -0.003 ----- -0.097 -3.217 0.017 RESID 15 (G): 2.462 ----- ----- -0.173 ----- 0.402 RESID 16 (D): -2.333 0.176 ----- 1.052 0.826 0.343 RESID 17 (D): -4.216 -0.112 ----- 0.066 -1.279 0.211 RESID 18 (I): -1.684 0.068 ----- -0.250 -2.341 -0.548 RESID 19 (T): 1.843 0.045 ----- -0.351 -0.514 0.003 RESID 20 (I): 2.371 0.008 ----- -0.145 -1.784 -0.270 RESID 21 (T): 3.084 -0.030 ----- -0.511 0.199 0.737 RESID 22 (I): -2.000 -0.188 ----- 0.173 -4.132 -0.109 RESID 23 (L): -0.720 0.282 ----- 0.014 0.413 0.661 RESID 24 (G): -0.190 ----- ----- 1.164 ----- -0.012 RESID 25 (V): 5.167 -0.302 ----- 2.481 0.213 0.086 RESID 26 (S): 4.437 0.070 ----- -1.631 0.095 -0.265 RESID 27 (G): 5.731 ----- ----- 1.778 ----- 0.690 RESID 28 (Q): 1.461 0.085 ----- -1.454 0.987 0.239 RESID 29 (Q): -2.233 0.277 ----- -0.427 1.278 0.701 RESID 30 (V): 0.639 0.113 ----- -0.689 0.796 0.752 RESID 31 (R): 0.111 0.009 ----- 0.401 0.248 0.353 RESID 32 (I): 5.250 -0.231 ----- 0.360 -1.444 0.601 RESID 33 (G): 1.662 ----- ----- 0.861 ----- 0.277 RESID 34 (I): 5.153 0.123 ----- 0.590 -1.270 1.459 RESID 35 (N): 5.329 0.097 ----- -0.473 -0.586 0.171 RESID 36 (A): -2.216 -0.120 ----- -0.380 -0.986 0.074 RESID 37 (P): ----- -0.158 ----- 0.675 -0.070 ----- RESID 38 (K): 0.055 -0.346 ----- 1.188 0.024 0.080 RESID 39 (D): -4.896 -0.149 ----- -0.787 -1.256 -0.110 RESID 40 (V): 8.350 -0.540 ----- 2.263 -3.631 0.549 RESID 41 (A): 9.490 -0.518 ----- 1.170 -1.066 0.579 RESID 42 (V): 6.825 -0.044 ----- -0.430 0.038 -0.115 RESID 43 (H): -3.557 0.664 ----- -1.466 5.102 0.259 RESID 44 (R): 0.262 -0.357 ----- 2.093 ----- 0.295 RESID 45 (E): 1.760 0.307 ----- 0.108 0.424 -1.149 RESID 46 (E): -0.757 0.065 ----- 0.194 -2.176 2.214 RESID 47 (I): 3.130 -0.185 ----- -0.523 -3.128 -0.464 RESID 48 (Y): -0.134 -0.340 ----- 0.155 0.863 -0.537 RESID 49 (Q): -0.718 -0.124 ----- 0.474 -0.168 0.630 RESID 50 (R): 2.292 -0.283 ----- 1.324 0.052 -0.619 RESID 51 (I): 0.281 -0.140 ----- 0.558 0.680 0.533 RESID 52 (Q): 1.506 -0.485 ----- 2.052 -0.253 0.371 RESID 53 (A): 0.786 -0.436 ----- 0.804 -2.161 -0.044 RESID 54 (G): -0.713 ----- ----- -0.013 ----- -0.069 RESID 55 (L): 2.263 0.298 ----- -0.112 1.127 -0.388 RESID 56 (T): 1.925 -0.146 ----- -0.812 0.023 -0.293 RESID 57 (A): 4.297 -0.188 ----- -0.209 -1.173 0.482 RESID 58 (P): ----- 0.075 ----- -1.372 -0.165 ----- DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 54 Average Difference: -1.403 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 62 Average Difference: 0.007 +/- 0.337 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: 1.005 ppm Count: 57 Average Difference: -0.194 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.812 ppm Count: 50 Average Difference: 0.180 +/- 1.821 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 54 Average Difference: -0.273 +/- 0.609 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 126.395 -1.578 RESID 2 (L): HA 4.481 4.481 4.810 -0.329 RESID 2 (L): CA 54.502 54.502 55.069 -0.567 RESID 2 (L): CB 42.410 42.410 42.454 -0.044 RESID 2 (L): H 8.411 8.411 8.476 -0.065 RESID 3 (I): N 130.687 130.687 124.518 6.169 RESID 3 (I): HA 4.979 4.979 4.377 0.602 RESID 3 (I): CA 60.021 60.021 61.052 -1.031 RESID 3 (I): CB 37.984 37.984 39.022 -1.038 RESID 3 (I): H 10.326 10.326 8.314 2.012 RESID 4 (L): N 123.391 123.391 123.857 -0.466 RESID 4 (L): HA 4.783 4.783 4.709 0.074 RESID 4 (L): CA 52.591 52.591 53.879 -1.288 RESID 4 (L): CB 46.491 46.491 44.732 1.759 RESID 4 (L): H 8.793 8.793 8.176 0.617 RESID 5 (T): HA 5.491 5.491 4.624 0.867 RESID 5 (T): CA 61.148 61.148 61.400 -0.252 RESID 5 (T): CB 69.731 69.731 69.631 0.100 RESID 6 (R): N 125.087 125.087 125.116 -0.029 RESID 6 (R): HA 4.965 4.965 4.493 0.472 RESID 6 (R): CA 55.121 55.121 55.645 -0.524 RESID 6 (R): CB 38.407 38.407 31.741 6.666 RESID 6 (R): H 9.367 9.367 8.432 0.935 RESID 7 (K): N 123.260 123.260 123.517 -0.257 RESID 7 (K): HA 5.098 5.098 4.451 0.647 RESID 7 (K): CA 54.249 54.249 55.064 -0.815 RESID 7 (K): CB 34.255 34.255 33.584 0.671 RESID 7 (K): H 9.406 9.406 8.584 0.822 RESID 8 (V): N 118.507 118.507 118.281 0.226 RESID 8 (V): HA 3.307 3.307 4.045 -0.738 RESID 8 (V): CA 65.977 65.977 62.746 3.231 RESID 8 (V): CB 31.572 31.572 31.183 0.389 RESID 8 (V): H 7.764 7.764 8.201 -0.437 RESID 9 (G): N 116.023 116.023 114.840 1.183 RESID 9 (G): CA 44.575 44.575 44.947 -0.372 RESID 9 (G): H 9.238 9.238 9.149 0.089 RESID 10 (E): N 119.392 119.392 119.738 -0.346 RESID 10 (E): HA 4.892 4.892 4.905 -0.013 RESID 10 (E): CA 55.758 55.758 54.006 1.752 RESID 10 (E): CB 32.841 32.841 32.374 0.467 RESID 10 (E): H 8.401 8.401 7.911 0.490 RESID 11 (S): N 112.280 112.280 113.218 -0.938 RESID 11 (S): HA 5.870 5.870 5.335 0.535 RESID 11 (S): CA 57.964 57.964 57.298 0.666 RESID 11 (S): CB 66.971 66.971 66.450 0.521 RESID 11 (S): H 8.618 8.618 8.372 0.246 RESID 12 (I): N 124.303 124.303 120.331 3.972 RESID 12 (I): HA 4.354 4.354 4.617 -0.263 RESID 12 (I): CA 59.981 59.981 59.341 0.640 RESID 12 (I): CB 42.755 42.755 42.791 -0.036 RESID 12 (I): H 9.328 9.328 8.961 0.367 RESID 13 (N): N 126.189 126.189 120.626 5.563 RESID 13 (N): HA 5.017 5.017 5.035 -0.018 RESID 13 (N): CA 53.399 53.399 51.952 1.447 RESID 13 (N): CB 41.442 41.442 41.705 -0.263 RESID 13 (N): H 9.395 9.395 8.363 1.032 RESID 14 (I): N 123.998 123.998 122.079 1.919 RESID 14 (I): HA 4.445 4.445 4.430 0.015 RESID 14 (I): CA 60.539 60.539 60.728 -0.189 RESID 14 (I): CB 38.509 38.509 41.678 -3.169 RESID 14 (I): H 8.455 8.455 8.456 -0.001 RESID 15 (G): N 115.223 115.223 113.077 2.146 RESID 15 (G): CA 45.948 45.948 46.152 -0.204 RESID 15 (G): H 9.039 9.039 8.623 0.416 RESID 16 (D): N 120.438 120.438 122.379 -1.941 RESID 16 (D): HA 4.912 4.912 4.739 0.173 RESID 16 (D): CA 55.306 55.306 54.333 0.973 RESID 16 (D): CB 42.366 42.366 41.840 0.526 RESID 16 (D): H 8.714 8.714 8.432 0.282 RESID 17 (D): N 115.581 115.581 119.721 -4.140 RESID 17 (D): HA 4.728 4.728 4.837 -0.109 RESID 17 (D): CA 54.179 54.179 54.123 0.056 RESID 17 (D): CB 42.533 42.533 43.872 -1.339 RESID 17 (D): H 8.158 8.158 7.918 0.240 RESID 18 (I): N 118.645 118.645 120.030 -1.385 RESID 18 (I): HA 5.188 5.188 5.066 0.122 RESID 18 (I): CA 60.085 60.085 60.058 0.027 RESID 18 (I): CB 39.696 39.696 42.298 -2.602 RESID 18 (I): H 7.180 7.180 7.751 -0.571 RESID 19 (T): N 122.845 122.845 120.424 2.421 RESID 19 (T): HA 5.117 5.117 4.990 0.127 RESID 19 (T): CA 61.009 61.009 61.324 -0.315 RESID 19 (T): CB 71.661 71.661 72.367 -0.706 RESID 19 (T): H 8.970 8.970 8.761 0.209 RESID 20 (I): N 123.857 123.857 121.829 2.028 RESID 20 (I): HA 4.892 4.892 4.878 0.014 RESID 20 (I): CA 58.951 58.951 59.278 -0.327 RESID 20 (I): CB 40.338 40.338 41.959 -1.621 RESID 20 (I): H 8.954 8.954 9.084 -0.130 RESID 21 (T): N 123.681 123.681 119.405 4.276 RESID 21 (T): HA 4.840 4.840 4.992 -0.152 RESID 21 (T): CA 61.503 61.503 61.364 0.139 RESID 21 (T): CB 71.965 71.965 72.204 -0.239 RESID 21 (T): H 9.428 9.428 8.850 0.578 RESID 22 (I): N 125.758 125.758 126.625 -0.867 RESID 22 (I): HA 4.124 4.124 4.561 -0.437 RESID 22 (I): CA 59.258 59.258 58.226 1.032 RESID 22 (I): CB 33.924 33.924 37.895 -3.971 RESID 22 (I): H 8.131 8.131 8.511 -0.380 RESID 23 (L): N 129.382 129.382 127.744 1.638 RESID 23 (L): HA 4.519 4.519 4.274 0.245 RESID 23 (L): CA 55.574 55.574 56.206 -0.632 RESID 23 (L): CB 42.386 42.386 41.632 0.754 RESID 23 (L): H 8.893 8.893 8.252 0.641 RESID 24 (G): N 104.715 104.715 104.837 -0.122 RESID 24 (G): CA 45.984 45.984 45.100 0.884 RESID 24 (G): H 7.559 7.559 7.487 0.072 RESID 25 (V): N 120.337 120.337 119.137 1.200 RESID 25 (V): HA 4.647 4.647 4.705 -0.058 RESID 25 (V): CA 61.477 61.477 60.751 0.727 RESID 25 (V): CB 35.733 35.733 35.324 0.409 RESID 25 (V): H 8.431 8.431 8.344 0.087 RESID 26 (S): N 121.660 121.660 123.854 -2.194 RESID 26 (S): HA 4.658 4.658 4.677 -0.019 RESID 26 (S): CA 56.395 56.395 58.056 -1.661 RESID 26 (S): CB 63.731 63.731 65.328 -1.597 RESID 26 (S): H 8.614 8.614 8.717 -0.103 RESID 27 (G): N 118.321 118.321 113.534 4.787 RESID 27 (G): CA 47.462 47.462 45.569 1.893 RESID 27 (G): H 8.916 8.916 8.421 0.495 RESID 28 (Q): N 124.491 124.491 120.257 4.234 RESID 28 (Q): HA 4.318 4.318 4.273 0.045 RESID 28 (Q): CA 55.105 55.105 56.182 -1.077 RESID 28 (Q): CB 29.738 29.738 28.862 0.876 RESID 28 (Q): H 8.814 8.814 8.465 0.349 RESID 29 (Q): N 117.410 117.410 119.967 -2.557 RESID 29 (Q): HA 4.663 4.663 4.381 0.282 RESID 29 (Q): CA 55.384 55.384 56.588 -1.204 RESID 29 (Q): CB 31.370 31.370 30.279 1.091 RESID 29 (Q): H 8.310 8.310 7.633 0.677 RESID 30 (V): N 123.844 123.844 122.557 1.287 RESID 30 (V): HA 4.550 4.550 4.404 0.146 RESID 30 (V): CA 60.630 60.630 61.629 -0.999 RESID 30 (V): CB 34.546 34.546 34.367 0.179 RESID 30 (V): H 9.146 9.146 8.379 0.767 RESID 31 (R): N 128.326 128.326 128.182 0.144 RESID 31 (R): HA 4.651 4.651 4.569 0.083 RESID 31 (R): CA 55.755 55.755 55.637 0.118 RESID 31 (R): CB 31.847 31.847 31.561 0.285 RESID 31 (R): H 8.742 8.742 8.022 0.720 RESID 32 (I): N 127.673 127.673 122.570 5.103 RESID 32 (I): HA 4.633 4.633 4.794 -0.161 RESID 32 (I): CA 59.786 59.786 59.521 0.265 RESID 32 (I): CB 40.704 40.704 42.275 -1.571 RESID 32 (I): H 9.018 9.018 8.374 0.644 RESID 33 (G): N 112.593 112.593 111.364 1.229 RESID 33 (G): CA 44.712 44.712 43.863 0.849 RESID 33 (G): H 9.193 9.193 8.877 0.316 RESID 34 (I): N 125.160 125.160 120.773 4.387 RESID 34 (I): HA 4.803 4.803 4.762 0.041 RESID 34 (I): CA 60.898 60.898 60.282 0.616 RESID 34 (I): CB 41.105 41.105 42.500 -1.395 RESID 34 (I): H 9.635 9.635 8.202 1.433 RESID 35 (N): N 129.265 129.265 124.067 5.198 RESID 35 (N): HA 5.090 5.090 4.970 0.120 RESID 35 (N): CA 52.111 52.111 52.908 -0.797 RESID 35 (N): CB 40.176 40.176 40.772 -0.596 RESID 35 (N): H 9.012 9.012 8.743 0.269 RESID 36 (A): N 125.567 125.567 127.559 -1.992 RESID 36 (A): HA 5.060 5.060 5.145 -0.085 RESID 36 (A): CA 49.329 49.329 49.759 -0.430 RESID 36 (A): CB 19.983 19.983 20.920 -0.937 RESID 36 (A): H 8.239 8.239 8.126 0.113 RESID 37 (P): HA 4.409 4.409 4.607 -0.198 RESID 37 (P): CA 62.901 62.901 62.228 0.673 RESID 37 (P): CB 32.399 32.399 32.205 0.195 RESID 38 (K): N 121.055 121.055 120.704 0.351 RESID 38 (K): HA 3.771 3.771 4.128 -0.357 RESID 38 (K): CA 58.837 58.837 57.455 1.382 RESID 38 (K): CB 31.852 31.852 31.711 0.141 RESID 38 (K): H 8.559 8.559 8.480 0.079 RESID 39 (D): N 113.847 113.847 118.502 -4.655 RESID 39 (D): HA 4.341 4.341 4.490 -0.149 RESID 39 (D): CA 54.031 54.031 54.752 -0.721 RESID 39 (D): CB 39.804 39.804 41.063 -1.259 RESID 39 (D): H 8.139 8.139 8.246 -0.107 RESID 40 (V): N 122.630 122.630 114.115 8.515 RESID 40 (V): HA 3.951 3.951 4.493 -0.542 RESID 40 (V): CA 61.918 61.918 59.692 2.226 RESID 40 (V): CB 31.881 31.881 35.622 -3.741 RESID 40 (V): H 8.009 8.009 7.377 0.632 RESID 41 (A): N 133.597 133.597 124.434 9.163 RESID 41 (A): HA 4.447 4.447 4.920 -0.473 RESID 41 (A): CA 52.249 52.249 51.229 1.020 RESID 41 (A): CB 19.087 19.087 20.342 -1.255 RESID 41 (A): H 8.876 8.876 8.256 0.620 RESID 42 (V): N 125.047 125.047 118.409 6.638 RESID 42 (V): HA 4.404 4.404 4.291 0.113 RESID 42 (V): CA 60.587 60.587 61.168 -0.581 RESID 42 (V): CB 33.644 33.644 33.493 0.151 RESID 42 (V): H 7.805 7.805 7.795 0.010 RESID 43 (H): N 118.998 118.998 122.269 -3.271 RESID 43 (H): HA 5.481 5.481 4.792 0.689 RESID 43 (H): CA 53.970 53.970 55.215 -1.245 RESID 43 (H): CB 37.457 37.457 31.911 5.546 RESID 43 (H): H 8.657 8.657 8.144 0.513 RESID 44 (R): N 122.532 122.532 122.526 0.006 RESID 44 (R): HA 3.929 3.929 4.232 -0.303 RESID 44 (R): CA 58.401 58.401 55.968 2.433 RESID 44 (R): H 8.949 8.949 8.673 0.276 RESID 45 (E): N 126.110 126.110 125.189 0.921 RESID 45 (E): HA 4.351 4.351 3.996 0.355 RESID 45 (E): CA 59.692 59.692 59.960 -0.268 RESID 45 (E): CB 30.052 30.052 29.613 0.440 RESID 45 (E): H 7.878 7.878 8.938 -1.060 RESID 46 (E): N 118.207 118.207 118.347 -0.140 RESID 46 (E): HA 4.251 4.251 4.168 0.083 RESID 46 (E): CA 58.705 58.705 59.019 -0.314 RESID 46 (E): CB 27.062 27.062 29.247 -2.186 RESID 46 (E): H 10.784 10.784 8.562 2.222 RESID 47 (I): N 122.316 122.316 119.045 3.271 RESID 47 (I): HA 3.827 3.827 3.903 -0.076 RESID 47 (I): CA 61.180 61.180 62.697 -1.517 RESID 47 (I): CB 34.717 34.717 37.808 -3.091 RESID 47 (I): H 7.229 7.229 7.329 -0.100 RESID 48 (Y): N 122.269 122.269 121.970 0.299 RESID 48 (Y): HA 3.645 3.645 3.983 -0.338 RESID 48 (Y): CA 62.072 62.072 61.911 0.161 RESID 48 (Y): CB 39.049 39.049 38.150 0.899 RESID 48 (Y): H 8.124 8.124 8.629 -0.505 RESID 49 (Q): N 115.409 115.409 115.019 0.390 RESID 49 (Q): HA 3.836 3.836 3.941 -0.105 RESID 49 (Q): CA 58.471 58.471 57.977 0.494 RESID 49 (Q): CB 28.183 28.183 28.401 -0.218 RESID 49 (Q): H 8.604 8.604 7.979 0.625 RESID 50 (R): N 120.065 120.065 116.133 3.932 RESID 50 (R): HA 3.989 3.989 4.247 -0.258 RESID 50 (R): CA 59.002 59.002 56.635 2.367 RESID 50 (R): CB 30.411 30.411 30.319 0.092 RESID 50 (R): H 7.165 7.165 7.556 -0.391 RESID 51 (I): N 120.716 120.716 118.391 2.325 RESID 51 (I): HA 3.617 3.617 4.062 -0.445 RESID 51 (I): CA 64.243 64.243 62.363 1.880 RESID 51 (I): CB 38.001 38.001 39.020 -1.019 RESID 51 (I): H 7.884 7.884 7.528 0.356 RESID 52 (Q): N 118.921 118.921 118.782 0.139 RESID 52 (Q): HA 3.807 3.807 4.086 -0.279 RESID 52 (Q): CA 57.372 57.372 55.561 1.811 RESID 52 (Q): CB 28.185 28.185 27.241 0.944 RESID 52 (Q): H 7.905 7.905 7.892 0.013 RESID 53 (A): N 120.638 120.638 121.185 -0.547 RESID 53 (A): HA 4.169 4.169 4.119 0.050 RESID 53 (A): CA 53.093 53.093 53.221 -0.129 RESID 53 (A): CB 18.574 18.574 18.916 -0.342 RESID 53 (A): H 7.601 7.601 8.010 -0.409 RESID 54 (G): N 105.799 105.799 103.986 1.813 RESID 54 (G): CA 45.517 45.517 44.995 0.522 RESID 54 (G): H 7.720 7.720 7.874 -0.154 RESID 55 (L): N 120.711 120.711 116.118 4.593 RESID 55 (L): HA 4.322 4.322 4.807 -0.485 RESID 55 (L): CA 55.256 55.256 55.140 0.116 RESID 55 (L): CB 42.263 42.263 42.843 -0.580 RESID 55 (L): H 7.687 7.687 7.570 0.117 RESID 56 (T): N 113.068 113.068 116.029 -2.961 RESID 56 (T): HA 4.245 4.245 3.874 0.371 RESID 56 (T): CA 61.383 61.383 63.761 -2.378 RESID 56 (T): CB 69.836 69.836 66.903 2.933 RESID 56 (T): H 7.746 7.746 7.986 -0.240 RESID 57 (A): N 127.221 127.221 121.114 6.107 RESID 57 (A): HA 4.491 4.491 4.560 -0.069 RESID 57 (A): CA 50.540 50.540 49.735 0.805 RESID 57 (A): CB 18.338 18.338 19.659 -1.321 RESID 57 (A): H 8.065 8.065 7.531 0.534 RESID 58 (P): HA 4.315 4.315 4.171 0.144 RESID 58 (P): CA 63.349 63.349 64.158 -0.809 RESID 58 (P): CB 31.930 31.930 32.111 -0.181 N HA C CA CB H RESID 3 (I): 6.169 0.602 ----- -1.031 -1.038 2.012 RESID 4 (L): -0.466 0.074 ----- -1.288 1.759 0.617 RESID 5 (T): ----- 0.867 ----- -0.252 0.100 ----- RESID 6 (R): -0.029 0.472 ----- -0.524 6.666 0.935 RESID 7 (K): -0.257 0.647 ----- -0.815 0.671 0.822 RESID 8 (V): 0.226 -0.738 ----- 3.231 0.389 -0.437 RESID 9 (G): 1.183 ----- ----- -0.372 ----- 0.089 RESID 10 (E): -0.346 -0.013 ----- 1.752 0.467 0.490 RESID 11 (S): -0.938 0.535 ----- 0.666 0.521 0.246 RESID 12 (I): 3.972 -0.263 ----- 0.640 -0.036 0.367 RESID 13 (N): 5.563 -0.018 ----- 1.447 -0.263 1.032 RESID 14 (I): 1.919 0.015 ----- -0.189 -3.169 -0.001 RESID 15 (G): 2.146 ----- ----- -0.204 ----- 0.416 RESID 16 (D): -1.941 0.173 ----- 0.973 0.526 0.282 RESID 17 (D): -4.140 -0.109 ----- 0.056 -1.339 0.240 RESID 18 (I): -1.385 0.122 ----- 0.027 -2.602 -0.571 RESID 19 (T): 2.421 0.127 ----- -0.315 -0.706 0.209 RESID 20 (I): 2.028 0.014 ----- -0.327 -1.621 -0.130 RESID 21 (T): 4.276 -0.152 ----- 0.139 -0.239 0.578 RESID 22 (I): -0.867 -0.437 ----- 1.032 -3.971 -0.380 RESID 23 (L): 1.638 0.245 ----- -0.632 0.754 0.641 RESID 24 (G): -0.122 ----- ----- 0.884 ----- 0.072 RESID 25 (V): 1.200 -0.058 ----- 0.727 0.409 0.087 RESID 26 (S): -2.194 -0.019 ----- -1.661 -1.597 -0.103 RESID 27 (G): 4.787 ----- ----- 1.893 ----- 0.495 RESID 28 (Q): 4.234 0.045 ----- -1.077 0.876 0.349 RESID 29 (Q): -2.557 0.282 ----- -1.204 1.091 0.677 RESID 30 (V): 1.287 0.146 ----- -0.999 0.179 0.767 RESID 31 (R): 0.144 0.083 ----- 0.118 0.285 0.720 RESID 32 (I): 5.103 -0.161 ----- 0.265 -1.571 0.644 RESID 33 (G): 1.229 ----- ----- 0.849 ----- 0.316 RESID 34 (I): 4.387 0.041 ----- 0.616 -1.395 1.433 RESID 35 (N): 5.198 0.120 ----- -0.797 -0.596 0.269 RESID 36 (A): -1.992 -0.085 ----- -0.430 -0.937 0.113 RESID 37 (P): ----- -0.198 ----- 0.673 0.195 ----- RESID 38 (K): 0.351 -0.357 ----- 1.382 0.141 0.079 RESID 39 (D): -4.655 -0.149 ----- -0.721 -1.259 -0.107 RESID 40 (V): 8.515 -0.542 ----- 2.226 -3.741 0.632 RESID 41 (A): 9.163 -0.473 ----- 1.020 -1.255 0.620 RESID 42 (V): 6.638 0.113 ----- -0.581 0.151 0.010 RESID 43 (H): -3.271 0.689 ----- -1.245 5.546 0.513 RESID 44 (R): 0.006 -0.303 ----- 2.433 ----- 0.276 RESID 45 (E): 0.921 0.355 ----- -0.268 0.440 -1.060 RESID 46 (E): -0.140 0.083 ----- -0.314 -2.186 2.222 RESID 47 (I): 3.271 -0.076 ----- -1.517 -3.091 -0.100 RESID 48 (Y): 0.299 -0.338 ----- 0.161 0.899 -0.505 RESID 49 (Q): 0.390 -0.105 ----- 0.494 -0.218 0.625 RESID 50 (R): 3.932 -0.258 ----- 2.367 0.092 -0.391 RESID 51 (I): 2.325 -0.445 ----- 1.880 -1.019 0.356 RESID 52 (Q): 0.139 -0.279 ----- 1.811 0.944 0.013 RESID 53 (A): -0.547 0.050 ----- -0.129 -0.342 -0.409 RESID 54 (G): 1.813 ----- ----- 0.522 ----- -0.154 RESID 55 (L): 4.593 -0.485 ----- 0.116 -0.580 0.117 RESID 56 (T): -2.961 0.371 ----- -2.378 2.933 -0.240 RESID 57 (A): 6.107 -0.069 ----- 0.805 -1.321 0.534 RESID 58 (P): ----- 0.144 ----- -0.809 -0.181 ----- DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 54 Average Difference: -1.429 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 62 Average Difference: -0.010 +/- 0.349 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: 1.153 ppm Count: 57 Average Difference: -0.185 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 50 Average Difference: 0.206 +/- 1.877 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 54 Average Difference: -0.301 +/- 0.577 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 124.664 0.153 RESID 2 (L): HA 4.481 4.481 4.849 -0.368 RESID 2 (L): CA 54.502 54.502 54.502 -0.000 RESID 2 (L): CB 42.410 42.410 43.194 -0.784 RESID 2 (L): H 8.411 8.411 8.542 -0.131 RESID 3 (I): N 130.687 130.687 124.708 5.979 RESID 3 (I): HA 4.979 4.979 4.332 0.647 RESID 3 (I): CA 60.021 60.021 60.994 -0.973 RESID 3 (I): CB 37.984 37.984 38.773 -0.789 RESID 3 (I): H 10.326 10.326 8.277 2.049 RESID 4 (L): N 123.391 123.391 123.914 -0.523 RESID 4 (L): HA 4.783 4.783 4.771 0.012 RESID 4 (L): CA 52.591 52.591 53.836 -1.245 RESID 4 (L): CB 46.491 46.491 43.262 3.229 RESID 4 (L): H 8.793 8.793 8.082 0.711 RESID 5 (T): HA 5.491 5.491 4.732 0.759 RESID 5 (T): CA 61.148 61.148 61.666 -0.518 RESID 5 (T): CB 69.731 69.731 70.081 -0.350 RESID 6 (R): N 125.087 125.087 121.090 3.997 RESID 6 (R): HA 4.965 4.965 4.475 0.490 RESID 6 (R): CA 55.121 55.121 55.602 -0.481 RESID 6 (R): CB 38.407 38.407 31.935 6.472 RESID 6 (R): H 9.367 9.367 8.259 1.108 RESID 7 (K): N 123.260 123.260 123.060 0.200 RESID 7 (K): HA 5.098 5.098 4.724 0.374 RESID 7 (K): CA 54.249 54.249 55.062 -0.813 RESID 7 (K): CB 34.255 34.255 34.592 -0.337 RESID 7 (K): H 9.406 9.406 8.291 1.115 RESID 8 (V): N 118.507 118.507 119.100 -0.593 RESID 8 (V): HA 3.307 3.307 3.913 -0.606 RESID 8 (V): CA 65.977 65.977 63.388 2.589 RESID 8 (V): CB 31.572 31.572 31.059 0.513 RESID 8 (V): H 7.764 7.764 8.343 -0.579 RESID 9 (G): N 116.023 116.023 115.463 0.560 RESID 9 (G): CA 44.575 44.575 45.072 -0.497 RESID 9 (G): H 9.238 9.238 9.195 0.043 RESID 10 (E): N 119.392 119.392 121.057 -1.665 RESID 10 (E): HA 4.892 4.892 4.733 0.159 RESID 10 (E): CA 55.758 55.758 54.800 0.958 RESID 10 (E): CB 32.841 32.841 31.460 1.381 RESID 10 (E): H 8.401 8.401 7.827 0.574 RESID 11 (S): N 112.280 112.280 112.667 -0.387 RESID 11 (S): HA 5.870 5.870 5.303 0.567 RESID 11 (S): CA 57.964 57.964 57.212 0.752 RESID 11 (S): CB 66.971 66.971 66.261 0.710 RESID 11 (S): H 8.618 8.618 8.316 0.302 RESID 12 (I): N 124.303 124.303 119.590 4.713 RESID 12 (I): HA 4.354 4.354 4.406 -0.052 RESID 12 (I): CA 59.981 59.981 60.651 -0.670 RESID 12 (I): CB 42.755 42.755 43.210 -0.455 RESID 12 (I): H 9.328 9.328 8.806 0.522 RESID 13 (N): N 126.189 126.189 120.306 5.883 RESID 13 (N): HA 5.017 5.017 5.020 -0.003 RESID 13 (N): CA 53.399 53.399 52.648 0.751 RESID 13 (N): CB 41.442 41.442 41.766 -0.324 RESID 13 (N): H 9.395 9.395 8.451 0.944 RESID 14 (I): N 123.998 123.998 120.651 3.347 RESID 14 (I): HA 4.445 4.445 4.482 -0.037 RESID 14 (I): CA 60.539 60.539 60.586 -0.047 RESID 14 (I): CB 38.509 38.509 41.676 -3.167 RESID 14 (I): H 8.455 8.455 8.359 0.096 RESID 15 (G): N 115.223 115.223 112.686 2.537 RESID 15 (G): CA 45.948 45.948 46.114 -0.166 RESID 15 (G): H 9.039 9.039 8.624 0.415 RESID 16 (D): N 120.438 120.438 122.657 -2.219 RESID 16 (D): HA 4.912 4.912 4.732 0.180 RESID 16 (D): CA 55.306 55.306 54.269 1.037 RESID 16 (D): CB 42.366 42.366 41.504 0.862 RESID 16 (D): H 8.714 8.714 8.380 0.334 RESID 17 (D): N 115.581 115.581 119.785 -4.204 RESID 17 (D): HA 4.728 4.728 4.844 -0.116 RESID 17 (D): CA 54.179 54.179 54.049 0.130 RESID 17 (D): CB 42.533 42.533 43.723 -1.190 RESID 17 (D): H 8.158 8.158 8.026 0.132 RESID 18 (I): N 118.645 118.645 120.205 -1.560 RESID 18 (I): HA 5.188 5.188 5.118 0.070 RESID 18 (I): CA 60.085 60.085 60.275 -0.190 RESID 18 (I): CB 39.696 39.696 42.050 -2.354 RESID 18 (I): H 7.180 7.180 7.680 -0.500 RESID 19 (T): N 122.845 122.845 121.120 1.725 RESID 19 (T): HA 5.117 5.117 4.938 0.179 RESID 19 (T): CA 61.009 61.009 61.475 -0.466 RESID 19 (T): CB 71.661 71.661 72.087 -0.426 RESID 19 (T): H 8.970 8.970 8.903 0.067 RESID 20 (I): N 123.857 123.857 122.116 1.741 RESID 20 (I): HA 4.892 4.892 4.910 -0.018 RESID 20 (I): CA 58.951 58.951 59.039 -0.088 RESID 20 (I): CB 40.338 40.338 42.092 -1.754 RESID 20 (I): H 8.954 8.954 9.032 -0.078 RESID 21 (T): N 123.681 123.681 119.337 4.344 RESID 21 (T): HA 4.840 4.840 4.895 -0.055 RESID 21 (T): CA 61.503 61.503 61.294 0.209 RESID 21 (T): CB 71.965 71.965 72.292 -0.327 RESID 21 (T): H 9.428 9.428 8.771 0.657 RESID 22 (I): N 125.758 125.758 126.685 -0.927 RESID 22 (I): HA 4.124 4.124 4.534 -0.410 RESID 22 (I): CA 59.258 59.258 58.323 0.935 RESID 22 (I): CB 33.924 33.924 37.881 -3.957 RESID 22 (I): H 8.131 8.131 8.334 -0.203 RESID 23 (L): N 129.382 129.382 128.722 0.660 RESID 23 (L): HA 4.519 4.519 4.222 0.297 RESID 23 (L): CA 55.574 55.574 55.956 -0.382 RESID 23 (L): CB 42.386 42.386 41.807 0.579 RESID 23 (L): H 8.893 8.893 8.171 0.722 RESID 24 (G): N 104.715 104.715 104.911 -0.196 RESID 24 (G): CA 45.984 45.984 44.920 1.064 RESID 24 (G): H 7.559 7.559 7.541 0.018 RESID 25 (V): N 120.337 120.337 115.488 4.849 RESID 25 (V): HA 4.647 4.647 4.887 -0.240 RESID 25 (V): CA 61.477 61.477 58.959 2.518 RESID 25 (V): CB 35.733 35.733 35.897 -0.164 RESID 25 (V): H 8.431 8.431 8.308 0.123 RESID 26 (S): N 121.660 121.660 117.188 4.472 RESID 26 (S): HA 4.658 4.658 4.620 0.038 RESID 26 (S): CA 56.395 56.395 58.021 -1.626 RESID 26 (S): CB 63.731 63.731 63.725 0.006 RESID 26 (S): H 8.614 8.614 8.780 -0.166 RESID 27 (G): N 118.321 118.321 113.019 5.302 RESID 27 (G): CA 47.462 47.462 46.449 1.013 RESID 27 (G): H 8.916 8.916 8.416 0.500 RESID 28 (Q): N 124.491 124.491 123.904 0.587 RESID 28 (Q): HA 4.318 4.318 4.403 -0.085 RESID 28 (Q): CA 55.105 55.105 56.059 -0.955 RESID 28 (Q): CB 29.738 29.738 29.299 0.439 RESID 28 (Q): H 8.814 8.814 8.555 0.259 RESID 29 (Q): N 117.410 117.410 119.458 -2.048 RESID 29 (Q): HA 4.663 4.663 4.404 0.259 RESID 29 (Q): CA 55.384 55.384 55.557 -0.173 RESID 29 (Q): CB 31.370 31.370 30.181 1.188 RESID 29 (Q): H 8.310 8.310 7.691 0.619 RESID 30 (V): N 123.844 123.844 121.170 2.674 RESID 30 (V): HA 4.550 4.550 4.517 0.033 RESID 30 (V): CA 60.630 60.630 60.997 -0.367 RESID 30 (V): CB 34.546 34.546 34.372 0.174 RESID 30 (V): H 9.146 9.146 8.307 0.839 RESID 31 (R): N 128.326 128.326 128.493 -0.167 RESID 31 (R): HA 4.651 4.651 4.599 0.052 RESID 31 (R): CA 55.755 55.755 55.537 0.218 RESID 31 (R): CB 31.847 31.847 31.550 0.296 RESID 31 (R): H 8.742 8.742 8.374 0.367 RESID 32 (I): N 127.673 127.673 123.239 4.434 RESID 32 (I): HA 4.633 4.633 4.841 -0.208 RESID 32 (I): CA 59.786 59.786 59.392 0.395 RESID 32 (I): CB 40.704 40.704 41.968 -1.264 RESID 32 (I): H 9.018 9.018 8.425 0.593 RESID 33 (G): N 112.593 112.593 111.300 1.293 RESID 33 (G): CA 44.712 44.712 43.899 0.813 RESID 33 (G): H 9.193 9.193 8.872 0.321 RESID 34 (I): N 125.160 125.160 120.218 4.942 RESID 34 (I): HA 4.803 4.803 4.738 0.065 RESID 34 (I): CA 60.898 60.898 60.323 0.575 RESID 34 (I): CB 41.105 41.105 42.503 -1.398 RESID 34 (I): H 9.635 9.635 8.196 1.439 RESID 35 (N): N 129.265 129.265 123.887 5.378 RESID 35 (N): HA 5.090 5.090 4.980 0.110 RESID 35 (N): CA 52.111 52.111 52.777 -0.666 RESID 35 (N): CB 40.176 40.176 40.965 -0.789 RESID 35 (N): H 9.012 9.012 8.824 0.188 RESID 36 (A): N 125.567 125.567 127.828 -2.261 RESID 36 (A): HA 5.060 5.060 5.175 -0.115 RESID 36 (A): CA 49.329 49.329 49.673 -0.344 RESID 36 (A): CB 19.983 19.983 20.968 -0.985 RESID 36 (A): H 8.239 8.239 8.158 0.081 RESID 37 (P): HA 4.409 4.409 4.559 -0.150 RESID 37 (P): CA 62.901 62.901 62.236 0.665 RESID 37 (P): CB 32.399 32.399 32.464 -0.065 RESID 38 (K): N 121.055 121.055 121.088 -0.033 RESID 38 (K): HA 3.771 3.771 4.258 -0.487 RESID 38 (K): CA 58.837 58.837 57.641 1.196 RESID 38 (K): CB 31.852 31.852 31.887 -0.035 RESID 38 (K): H 8.559 8.559 8.562 -0.003 RESID 39 (D): N 113.847 113.847 119.150 -5.303 RESID 39 (D): HA 4.341 4.341 4.490 -0.149 RESID 39 (D): CA 54.031 54.031 55.162 -1.131 RESID 39 (D): CB 39.804 39.804 40.902 -1.098 RESID 39 (D): H 8.139 8.139 8.417 -0.278 RESID 40 (V): N 122.630 122.630 114.697 7.933 RESID 40 (V): HA 3.951 3.951 4.481 -0.530 RESID 40 (V): CA 61.918 61.918 59.753 2.165 RESID 40 (V): CB 31.881 31.881 35.198 -3.317 RESID 40 (V): H 8.009 8.009 7.431 0.578 RESID 41 (A): N 133.597 133.597 123.145 10.452 RESID 41 (A): HA 4.447 4.447 4.869 -0.422 RESID 41 (A): CA 52.249 52.249 51.312 0.937 RESID 41 (A): CB 19.087 19.087 20.552 -1.465 RESID 41 (A): H 8.876 8.876 8.137 0.739 RESID 42 (V): N 125.047 125.047 116.967 8.080 RESID 42 (V): HA 4.404 4.404 4.371 0.033 RESID 42 (V): CA 60.587 60.587 62.049 -1.462 RESID 42 (V): CB 33.644 33.644 33.446 0.198 RESID 42 (V): H 7.805 7.805 7.818 -0.013 RESID 43 (H): N 118.998 118.998 122.962 -3.964 RESID 43 (H): HA 5.481 5.481 4.754 0.727 RESID 43 (H): CA 53.970 53.970 55.194 -1.224 RESID 43 (H): CB 37.457 37.457 31.903 5.554 RESID 43 (H): H 8.657 8.657 8.219 0.438 RESID 44 (R): N 122.532 122.532 121.139 1.393 RESID 44 (R): HA 3.929 3.929 4.297 -0.368 RESID 44 (R): CA 58.401 58.401 56.217 2.184 RESID 44 (R): H 8.949 8.949 8.715 0.234 RESID 45 (E): N 126.110 126.110 122.003 4.107 RESID 45 (E): HA 4.351 4.351 3.998 0.353 RESID 45 (E): CA 59.692 59.692 59.691 0.001 RESID 45 (E): CB 30.052 30.052 29.786 0.266 RESID 45 (E): H 7.878 7.878 8.960 -1.082 RESID 46 (E): N 118.207 118.207 119.027 -0.820 RESID 46 (E): HA 4.251 4.251 4.216 0.035 RESID 46 (E): CA 58.705 58.705 59.004 -0.299 RESID 46 (E): CB 27.062 27.062 28.902 -1.840 RESID 46 (E): H 10.784 10.784 8.688 2.096 RESID 47 (I): N 122.316 122.316 120.048 2.268 RESID 47 (I): HA 3.827 3.827 3.863 -0.036 RESID 47 (I): CA 61.180 61.180 62.949 -1.769 RESID 47 (I): CB 34.717 34.717 36.305 -1.588 RESID 47 (I): H 7.229 7.229 8.097 -0.868 RESID 48 (Y): N 122.269 122.269 121.664 0.605 RESID 48 (Y): HA 3.645 3.645 4.091 -0.446 RESID 48 (Y): CA 62.072 62.072 61.771 0.301 RESID 48 (Y): CB 39.049 39.049 38.244 0.805 RESID 48 (Y): H 8.124 8.124 8.633 -0.509 RESID 49 (Q): N 115.409 115.409 116.626 -1.217 RESID 49 (Q): HA 3.836 3.836 4.006 -0.170 RESID 49 (Q): CA 58.471 58.471 57.865 0.606 RESID 49 (Q): CB 28.183 28.183 28.424 -0.241 RESID 49 (Q): H 8.604 8.604 7.762 0.842 RESID 50 (R): N 120.065 120.065 116.713 3.352 RESID 50 (R): HA 3.989 3.989 4.232 -0.243 RESID 50 (R): CA 59.002 59.002 57.087 1.915 RESID 50 (R): CB 30.411 30.411 30.274 0.137 RESID 50 (R): H 7.165 7.165 7.457 -0.292 RESID 51 (I): N 120.716 120.716 118.164 2.552 RESID 51 (I): HA 3.617 3.617 4.059 -0.442 RESID 51 (I): CA 64.243 64.243 62.465 1.778 RESID 51 (I): CB 38.001 38.001 39.068 -1.067 RESID 51 (I): H 7.884 7.884 7.573 0.311 RESID 52 (Q): N 118.921 118.921 118.840 0.081 RESID 52 (Q): HA 3.807 3.807 3.935 -0.128 RESID 52 (Q): CA 57.372 57.372 56.462 0.910 RESID 52 (Q): CB 28.185 28.185 27.329 0.856 RESID 52 (Q): H 7.905 7.905 7.920 -0.015 RESID 53 (A): N 120.638 120.638 120.212 0.426 RESID 53 (A): HA 4.169 4.169 4.170 -0.001 RESID 53 (A): CA 53.093 53.093 52.771 0.322 RESID 53 (A): CB 18.574 18.574 18.778 -0.204 RESID 53 (A): H 7.601 7.601 7.699 -0.098 RESID 54 (G): N 105.799 105.799 104.352 1.447 RESID 54 (G): CA 45.517 45.517 44.933 0.584 RESID 54 (G): H 7.720 7.720 7.814 -0.094 RESID 55 (L): N 120.711 120.711 117.290 3.421 RESID 55 (L): HA 4.322 4.322 5.055 -0.733 RESID 55 (L): CA 55.256 55.256 53.713 1.543 RESID 55 (L): CB 42.263 42.263 43.143 -0.880 RESID 55 (L): H 7.687 7.687 7.993 -0.306 RESID 56 (T): N 113.068 113.068 107.542 5.526 RESID 56 (T): HA 4.245 4.245 4.470 -0.225 RESID 56 (T): CA 61.383 61.383 61.694 -0.311 RESID 56 (T): CB 69.836 69.836 69.125 0.711 RESID 56 (T): H 7.746 7.746 8.140 -0.394 RESID 57 (A): N 127.221 127.221 124.437 2.784 RESID 57 (A): HA 4.491 4.491 4.669 -0.178 RESID 57 (A): CA 50.540 50.540 50.549 -0.009 RESID 57 (A): CB 18.338 18.338 20.337 -1.999 RESID 57 (A): H 8.065 8.065 7.391 0.674 RESID 58 (P): HA 4.315 4.315 4.222 0.093 RESID 58 (P): CA 63.349 63.349 64.004 -0.655 RESID 58 (P): CB 31.930 31.930 32.196 -0.265 N HA C CA CB H RESID 3 (I): 5.979 0.647 ----- -0.973 -0.789 2.049 RESID 4 (L): -0.523 0.012 ----- -1.245 3.229 0.711 RESID 5 (T): ----- 0.759 ----- -0.518 -0.350 ----- RESID 6 (R): 3.997 0.490 ----- -0.481 6.472 1.108 RESID 7 (K): 0.200 0.374 ----- -0.813 -0.337 1.115 RESID 8 (V): -0.593 -0.606 ----- 2.589 0.513 -0.579 RESID 9 (G): 0.560 ----- ----- -0.497 ----- 0.043 RESID 10 (E): -1.665 0.159 ----- 0.958 1.381 0.574 RESID 11 (S): -0.387 0.567 ----- 0.752 0.710 0.302 RESID 12 (I): 4.713 -0.052 ----- -0.670 -0.455 0.522 RESID 13 (N): 5.883 -0.003 ----- 0.751 -0.324 0.944 RESID 14 (I): 3.347 -0.037 ----- -0.047 -3.167 0.096 RESID 15 (G): 2.537 ----- ----- -0.166 ----- 0.415 RESID 16 (D): -2.219 0.180 ----- 1.037 0.862 0.334 RESID 17 (D): -4.204 -0.116 ----- 0.130 -1.190 0.132 RESID 18 (I): -1.560 0.070 ----- -0.190 -2.354 -0.500 RESID 19 (T): 1.725 0.179 ----- -0.466 -0.426 0.067 RESID 20 (I): 1.741 -0.018 ----- -0.088 -1.754 -0.078 RESID 21 (T): 4.344 -0.055 ----- 0.209 -0.327 0.657 RESID 22 (I): -0.927 -0.410 ----- 0.935 -3.957 -0.203 RESID 23 (L): 0.660 0.297 ----- -0.382 0.579 0.722 RESID 24 (G): -0.196 ----- ----- 1.064 ----- 0.018 RESID 25 (V): 4.849 -0.240 ----- 2.518 -0.164 0.123 RESID 26 (S): 4.472 0.038 ----- -1.626 0.006 -0.166 RESID 27 (G): 5.302 ----- ----- 1.013 ----- 0.500 RESID 28 (Q): 0.587 -0.085 ----- -0.955 0.439 0.259 RESID 29 (Q): -2.048 0.259 ----- -0.173 1.188 0.619 RESID 30 (V): 2.674 0.033 ----- -0.367 0.174 0.839 RESID 31 (R): -0.167 0.052 ----- 0.218 0.296 0.367 RESID 32 (I): 4.434 -0.208 ----- 0.395 -1.264 0.593 RESID 33 (G): 1.293 ----- ----- 0.813 ----- 0.321 RESID 34 (I): 4.942 0.065 ----- 0.575 -1.398 1.439 RESID 35 (N): 5.378 0.110 ----- -0.666 -0.789 0.188 RESID 36 (A): -2.261 -0.115 ----- -0.344 -0.985 0.081 RESID 37 (P): ----- -0.150 ----- 0.665 -0.065 ----- RESID 38 (K): -0.033 -0.487 ----- 1.196 -0.035 -0.003 RESID 39 (D): -5.303 -0.149 ----- -1.131 -1.098 -0.278 RESID 40 (V): 7.933 -0.530 ----- 2.165 -3.317 0.578 RESID 41 (A): 10.452 -0.422 ----- 0.937 -1.465 0.739 RESID 42 (V): 8.080 0.033 ----- -1.462 0.198 -0.013 RESID 43 (H): -3.964 0.727 ----- -1.224 5.554 0.438 RESID 44 (R): 1.393 -0.368 ----- 2.184 ----- 0.234 RESID 45 (E): 4.107 0.353 ----- 0.001 0.266 -1.082 RESID 46 (E): -0.820 0.035 ----- -0.299 -1.840 2.096 RESID 47 (I): 2.268 -0.036 ----- -1.769 -1.588 -0.868 RESID 48 (Y): 0.605 -0.446 ----- 0.301 0.805 -0.509 RESID 49 (Q): -1.217 -0.170 ----- 0.606 -0.241 0.842 RESID 50 (R): 3.352 -0.243 ----- 1.915 0.137 -0.292 RESID 51 (I): 2.552 -0.442 ----- 1.778 -1.067 0.311 RESID 52 (Q): 0.081 -0.128 ----- 0.910 0.856 -0.015 RESID 53 (A): 0.426 -0.001 ----- 0.322 -0.204 -0.098 RESID 54 (G): 1.447 ----- ----- 0.584 ----- -0.094 RESID 55 (L): 3.421 -0.733 ----- 1.543 -0.880 -0.306 RESID 56 (T): 5.526 -0.225 ----- -0.311 0.711 -0.394 RESID 57 (A): 2.784 -0.178 ----- -0.009 -1.999 0.674 RESID 58 (P): ----- 0.093 ----- -0.655 -0.265 ----- DATA CS_STAT_INFO N RMS: 3.657 ppm Count: 54 Average Difference: -1.780 +/- 3.225 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 62 Average Difference: 0.010 +/- 0.349 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: 1.037 ppm Count: 57 Average Difference: -0.202 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.789 ppm Count: 50 Average Difference: 0.210 +/- 1.794 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 54 Average Difference: -0.286 +/- 0.611 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.817 124.817 124.771 0.046 RESID 2 (L): HA 4.481 4.481 4.840 -0.359 RESID 2 (L): CA 54.502 54.502 54.475 0.027 RESID 2 (L): CB 42.410 42.410 43.153 -0.743 RESID 2 (L): H 8.411 8.411 8.494 -0.083 RESID 3 (I): N 130.687 130.687 124.274 6.413 RESID 3 (I): HA 4.979 4.979 4.337 0.642 RESID 3 (I): CA 60.021 60.021 60.984 -0.963 RESID 3 (I): CB 37.984 37.984 38.816 -0.832 RESID 3 (I): H 10.326 10.326 8.213 2.113 RESID 4 (L): N 123.391 123.391 124.989 -1.598 RESID 4 (L): HA 4.783 4.783 4.690 0.093 RESID 4 (L): CA 52.591 52.591 54.075 -1.484 RESID 4 (L): CB 46.491 46.491 44.940 1.551 RESID 4 (L): H 8.793 8.793 8.213 0.580 RESID 5 (T): HA 5.491 5.491 4.686 0.805 RESID 5 (T): CA 61.148 61.148 61.371 -0.223 RESID 5 (T): CB 69.731 69.731 70.187 -0.456 RESID 6 (R): N 125.087 125.087 122.281 2.806 RESID 6 (R): HA 4.965 4.965 4.649 0.316 RESID 6 (R): CA 55.121 55.121 54.879 0.242 RESID 6 (R): CB 38.407 38.407 33.281 5.126 RESID 6 (R): H 9.367 9.367 8.389 0.978 RESID 7 (K): N 123.260 123.260 122.123 1.137 RESID 7 (K): HA 5.098 5.098 4.579 0.519 RESID 7 (K): CA 54.249 54.249 55.115 -0.866 RESID 7 (K): CB 34.255 34.255 33.518 0.737 RESID 7 (K): H 9.406 9.406 9.252 0.154 RESID 8 (V): N 118.507 118.507 118.116 0.391 RESID 8 (V): HA 3.307 3.307 3.868 -0.561 RESID 8 (V): CA 65.977 65.977 63.804 2.173 RESID 8 (V): CB 31.572 31.572 30.350 1.222 RESID 8 (V): H 7.764 7.764 8.313 -0.549 RESID 9 (G): N 116.023 116.023 115.670 0.353 RESID 9 (G): CA 44.575 44.575 44.693 -0.118 RESID 9 (G): H 9.238 9.238 9.212 0.026 RESID 10 (E): N 119.392 119.392 121.138 -1.746 RESID 10 (E): HA 4.892 4.892 4.581 0.311 RESID 10 (E): CA 55.758 55.758 55.881 -0.123 RESID 10 (E): CB 32.841 32.841 31.279 1.562 RESID 10 (E): H 8.401 8.401 8.262 0.139 RESID 11 (S): N 112.280 112.280 112.907 -0.627 RESID 11 (S): HA 5.870 5.870 5.376 0.494 RESID 11 (S): CA 57.964 57.964 56.974 0.990 RESID 11 (S): CB 66.971 66.971 66.173 0.798 RESID 11 (S): H 8.618 8.618 8.285 0.333 RESID 12 (I): N 124.303 124.303 119.595 4.708 RESID 12 (I): HA 4.354 4.354 4.470 -0.116 RESID 12 (I): CA 59.981 59.981 59.525 0.456 RESID 12 (I): CB 42.755 42.755 42.743 0.012 RESID 12 (I): H 9.328 9.328 8.888 0.440 RESID 13 (N): N 126.189 126.189 121.194 4.995 RESID 13 (N): HA 5.017 5.017 5.078 -0.061 RESID 13 (N): CA 53.399 53.399 52.185 1.214 RESID 13 (N): CB 41.442 41.442 42.306 -0.864 RESID 13 (N): H 9.395 9.395 8.394 1.001 RESID 14 (I): N 123.998 123.998 120.468 3.530 RESID 14 (I): HA 4.445 4.445 4.426 0.019 RESID 14 (I): CA 60.539 60.539 60.692 -0.153 RESID 14 (I): CB 38.509 38.509 41.558 -3.049 RESID 14 (I): H 8.455 8.455 8.486 -0.031 RESID 15 (G): N 115.223 115.223 113.103 2.120 RESID 15 (G): CA 45.948 45.948 46.521 -0.573 RESID 15 (G): H 9.039 9.039 8.602 0.437 RESID 16 (D): N 120.438 120.438 121.903 -1.465 RESID 16 (D): HA 4.912 4.912 4.738 0.174 RESID 16 (D): CA 55.306 55.306 54.416 0.890 RESID 16 (D): CB 42.366 42.366 41.414 0.952 RESID 16 (D): H 8.714 8.714 8.260 0.454 RESID 17 (D): N 115.581 115.581 118.944 -3.363 RESID 17 (D): HA 4.728 4.728 4.773 -0.045 RESID 17 (D): CA 54.179 54.179 54.018 0.161 RESID 17 (D): CB 42.533 42.533 43.802 -1.269 RESID 17 (D): H 8.158 8.158 7.890 0.268 RESID 18 (I): N 118.645 118.645 119.900 -1.255 RESID 18 (I): HA 5.188 5.188 5.085 0.103 RESID 18 (I): CA 60.085 60.085 60.399 -0.314 RESID 18 (I): CB 39.696 39.696 42.275 -2.579 RESID 18 (I): H 7.180 7.180 7.660 -0.480 RESID 19 (T): N 122.845 122.845 120.644 2.201 RESID 19 (T): HA 5.117 5.117 4.995 0.122 RESID 19 (T): CA 61.009 61.009 61.615 -0.606 RESID 19 (T): CB 71.661 71.661 72.349 -0.688 RESID 19 (T): H 8.970 8.970 8.806 0.164 RESID 20 (I): N 123.857 123.857 122.013 1.844 RESID 20 (I): HA 4.892 4.892 4.860 0.032 RESID 20 (I): CA 58.951 58.951 59.309 -0.358 RESID 20 (I): CB 40.338 40.338 41.877 -1.539 RESID 20 (I): H 8.954 8.954 9.144 -0.190 RESID 21 (T): N 123.681 123.681 119.483 4.198 RESID 21 (T): HA 4.840 4.840 5.003 -0.163 RESID 21 (T): CA 61.503 61.503 61.624 -0.121 RESID 21 (T): CB 71.965 71.965 72.550 -0.586 RESID 21 (T): H 9.428 9.428 8.875 0.553 RESID 22 (I): N 125.758 125.758 125.943 -0.185 RESID 22 (I): HA 4.124 4.124 4.591 -0.467 RESID 22 (I): CA 59.258 59.258 58.226 1.032 RESID 22 (I): CB 33.924 33.924 37.980 -4.056 RESID 22 (I): H 8.131 8.131 8.374 -0.243 RESID 23 (L): N 129.382 129.382 129.249 0.133 RESID 23 (L): HA 4.519 4.519 4.142 0.377 RESID 23 (L): CA 55.574 55.574 56.377 -0.803 RESID 23 (L): CB 42.386 42.386 41.982 0.404 RESID 23 (L): H 8.893 8.893 8.482 0.411 RESID 24 (G): N 104.715 104.715 103.701 1.014 RESID 24 (G): CA 45.984 45.984 45.234 0.750 RESID 24 (G): H 7.559 7.559 7.566 -0.007 RESID 25 (V): N 120.337 120.337 118.793 1.544 RESID 25 (V): HA 4.647 4.647 4.587 0.060 RESID 25 (V): CA 61.477 61.477 60.259 1.218 RESID 25 (V): CB 35.733 35.733 35.529 0.204 RESID 25 (V): H 8.431 8.431 8.312 0.119 RESID 26 (S): N 121.660 121.660 122.925 -1.265 RESID 26 (S): HA 4.658 4.658 4.661 -0.003 RESID 26 (S): CA 56.395 56.395 58.094 -1.699 RESID 26 (S): CB 63.731 63.731 64.097 -0.366 RESID 26 (S): H 8.614 8.614 8.900 -0.286 RESID 27 (G): N 118.321 118.321 112.520 5.801 RESID 27 (G): CA 47.462 47.462 45.629 1.833 RESID 27 (G): H 8.916 8.916 8.213 0.703 RESID 28 (Q): N 124.491 124.491 122.962 1.529 RESID 28 (Q): HA 4.318 4.318 4.231 0.087 RESID 28 (Q): CA 55.105 55.105 56.656 -1.551 RESID 28 (Q): CB 29.738 29.738 28.774 0.964 RESID 28 (Q): H 8.814 8.814 8.592 0.222 RESID 29 (Q): N 117.410 117.410 119.427 -2.017 RESID 29 (Q): HA 4.663 4.663 4.428 0.235 RESID 29 (Q): CA 55.384 55.384 55.623 -0.239 RESID 29 (Q): CB 31.370 31.370 30.329 1.040 RESID 29 (Q): H 8.310 8.310 7.628 0.682 RESID 30 (V): N 123.844 123.844 122.238 1.606 RESID 30 (V): HA 4.550 4.550 4.375 0.175 RESID 30 (V): CA 60.630 60.630 61.202 -0.571 RESID 30 (V): CB 34.546 34.546 34.237 0.309 RESID 30 (V): H 9.146 9.146 8.389 0.757 RESID 31 (R): N 128.326 128.326 127.504 0.822 RESID 31 (R): HA 4.651 4.651 4.609 0.042 RESID 31 (R): CA 55.755 55.755 55.398 0.357 RESID 31 (R): CB 31.847 31.847 31.532 0.315 RESID 31 (R): H 8.742 8.742 8.254 0.488 RESID 32 (I): N 127.673 127.673 123.731 3.942 RESID 32 (I): HA 4.633 4.633 4.575 0.058 RESID 32 (I): CA 59.786 59.786 59.597 0.188 RESID 32 (I): CB 40.704 40.704 42.175 -1.471 RESID 32 (I): H 9.018 9.018 8.430 0.588 RESID 33 (G): N 112.593 112.593 111.348 1.245 RESID 33 (G): CA 44.712 44.712 43.524 1.188 RESID 33 (G): H 9.193 9.193 8.832 0.361 RESID 34 (I): N 125.160 125.160 120.840 4.320 RESID 34 (I): HA 4.803 4.803 4.660 0.143 RESID 34 (I): CA 60.898 60.898 60.385 0.513 RESID 34 (I): CB 41.105 41.105 42.361 -1.256 RESID 34 (I): H 9.635 9.635 8.377 1.258 RESID 35 (N): N 129.265 129.265 124.150 5.115 RESID 35 (N): HA 5.090 5.090 4.974 0.116 RESID 35 (N): CA 52.111 52.111 52.898 -0.787 RESID 35 (N): CB 40.176 40.176 40.911 -0.735 RESID 35 (N): H 9.012 9.012 8.771 0.241 RESID 36 (A): N 125.567 125.567 127.592 -2.025 RESID 36 (A): HA 5.060 5.060 5.160 -0.100 RESID 36 (A): CA 49.329 49.329 49.654 -0.325 RESID 36 (A): CB 19.983 19.983 21.001 -1.018 RESID 36 (A): H 8.239 8.239 8.132 0.107 RESID 37 (P): HA 4.409 4.409 4.571 -0.162 RESID 37 (P): CA 62.901 62.901 62.157 0.744 RESID 37 (P): CB 32.399 32.399 32.468 -0.069 RESID 38 (K): N 121.055 121.055 121.195 -0.140 RESID 38 (K): HA 3.771 3.771 4.095 -0.324 RESID 38 (K): CA 58.837 58.837 57.672 1.165 RESID 38 (K): CB 31.852 31.852 31.753 0.099 RESID 38 (K): H 8.559 8.559 8.489 0.070 RESID 39 (D): N 113.847 113.847 118.422 -4.575 RESID 39 (D): HA 4.341 4.341 4.491 -0.150 RESID 39 (D): CA 54.031 54.031 54.785 -0.754 RESID 39 (D): CB 39.804 39.804 41.093 -1.289 RESID 39 (D): H 8.139 8.139 8.216 -0.077 RESID 40 (V): N 122.630 122.630 114.150 8.480 RESID 40 (V): HA 3.951 3.951 4.498 -0.547 RESID 40 (V): CA 61.918 61.918 59.712 2.206 RESID 40 (V): CB 31.881 31.881 35.618 -3.737 RESID 40 (V): H 8.009 8.009 7.428 0.581 RESID 41 (A): N 133.597 133.597 124.405 9.192 RESID 41 (A): HA 4.447 4.447 4.935 -0.488 RESID 41 (A): CA 52.249 52.249 51.218 1.031 RESID 41 (A): CB 19.087 19.087 20.234 -1.147 RESID 41 (A): H 8.876 8.876 8.279 0.597 RESID 42 (V): N 125.047 125.047 118.284 6.763 RESID 42 (V): HA 4.404 4.404 4.359 0.045 RESID 42 (V): CA 60.587 60.587 61.177 -0.590 RESID 42 (V): CB 33.644 33.644 33.637 0.007 RESID 42 (V): H 7.805 7.805 7.824 -0.019 RESID 43 (H): N 118.998 118.998 122.340 -3.342 RESID 43 (H): HA 5.481 5.481 4.874 0.607 RESID 43 (H): CA 53.970 53.970 55.339 -1.369 RESID 43 (H): CB 37.457 37.457 32.264 5.193 RESID 43 (H): H 8.657 8.657 8.306 0.351 RESID 44 (R): N 122.532 122.532 122.502 0.030 RESID 44 (R): HA 3.929 3.929 4.249 -0.320 RESID 44 (R): CA 58.401 58.401 56.455 1.946 RESID 44 (R): H 8.949 8.949 8.653 0.296 RESID 45 (E): N 126.110 126.110 125.509 0.601 RESID 45 (E): HA 4.351 4.351 4.084 0.267 RESID 45 (E): CA 59.692 59.692 59.527 0.165 RESID 45 (E): CB 30.052 30.052 29.704 0.348 RESID 45 (E): H 7.878 7.878 9.080 -1.202 RESID 46 (E): N 118.207 118.207 116.944 1.263 RESID 46 (E): HA 4.251 4.251 4.172 0.079 RESID 46 (E): CA 58.705 58.705 58.215 0.490 RESID 46 (E): CB 27.062 27.062 29.470 -2.408 RESID 46 (E): H 10.784 10.784 8.642 2.142 RESID 47 (I): N 122.316 122.316 119.431 2.885 RESID 47 (I): HA 3.827 3.827 3.963 -0.136 RESID 47 (I): CA 61.180 61.180 61.938 -0.757 RESID 47 (I): CB 34.717 34.717 38.049 -3.332 RESID 47 (I): H 7.229 7.229 7.839 -0.610 RESID 48 (Y): N 122.269 122.269 122.527 -0.258 RESID 48 (Y): HA 3.645 3.645 3.982 -0.337 RESID 48 (Y): CA 62.072 62.072 61.985 0.087 RESID 48 (Y): CB 39.049 39.049 38.228 0.821 RESID 48 (Y): H 8.124 8.124 8.689 -0.565 RESID 49 (Q): N 115.409 115.409 116.655 -1.246 RESID 49 (Q): HA 3.836 3.836 3.979 -0.143 RESID 49 (Q): CA 58.471 58.471 57.918 0.553 RESID 49 (Q): CB 28.183 28.183 28.438 -0.255 RESID 49 (Q): H 8.604 8.604 7.989 0.615 RESID 50 (R): N 120.065 120.065 116.680 3.385 RESID 50 (R): HA 3.989 3.989 4.263 -0.274 RESID 50 (R): CA 59.002 59.002 56.784 2.218 RESID 50 (R): CB 30.411 30.411 30.340 0.071 RESID 50 (R): H 7.165 7.165 7.627 -0.462 RESID 51 (I): N 120.716 120.716 117.919 2.797 RESID 51 (I): HA 3.617 3.617 4.072 -0.455 RESID 51 (I): CA 64.243 64.243 62.261 1.982 RESID 51 (I): CB 38.001 38.001 39.117 -1.117 RESID 51 (I): H 7.884 7.884 7.531 0.353 RESID 52 (Q): N 118.921 118.921 118.823 0.098 RESID 52 (Q): HA 3.807 3.807 3.953 -0.146 RESID 52 (Q): CA 57.372 57.372 56.409 0.963 RESID 52 (Q): CB 28.185 28.185 27.363 0.822 RESID 52 (Q): H 7.905 7.905 7.758 0.147 RESID 53 (A): N 120.638 120.638 120.373 0.265 RESID 53 (A): HA 4.169 4.169 4.179 -0.010 RESID 53 (A): CA 53.093 53.093 52.775 0.318 RESID 53 (A): CB 18.574 18.574 18.824 -0.250 RESID 53 (A): H 7.601 7.601 7.710 -0.109 RESID 54 (G): N 105.799 105.799 104.452 1.347 RESID 54 (G): CA 45.517 45.517 44.949 0.568 RESID 54 (G): H 7.720 7.720 7.797 -0.077 RESID 55 (L): N 120.711 120.711 117.300 3.411 RESID 55 (L): HA 4.322 4.322 5.054 -0.732 RESID 55 (L): CA 55.256 55.256 53.732 1.524 RESID 55 (L): CB 42.263 42.263 43.111 -0.848 RESID 55 (L): H 7.687 7.687 7.955 -0.268 RESID 56 (T): N 113.068 113.068 107.512 5.556 RESID 56 (T): HA 4.245 4.245 4.470 -0.225 RESID 56 (T): CA 61.383 61.383 61.749 -0.366 RESID 56 (T): CB 69.836 69.836 69.144 0.692 RESID 56 (T): H 7.746 7.746 8.148 -0.402 RESID 57 (A): N 127.221 127.221 124.118 3.103 RESID 57 (A): HA 4.491 4.491 4.638 -0.147 RESID 57 (A): CA 50.540 50.540 50.726 -0.186 RESID 57 (A): CB 18.338 18.338 20.025 -1.687 RESID 57 (A): H 8.065 8.065 7.628 0.437 RESID 58 (P): HA 4.315 4.315 4.435 -0.120 RESID 58 (P): CA 63.349 63.349 62.326 1.023 RESID 58 (P): CB 31.930 31.930 32.462 -0.532 N HA C CA CB H RESID 3 (I): 6.413 0.642 ----- -0.963 -0.832 2.113 RESID 4 (L): -1.598 0.093 ----- -1.484 1.551 0.580 RESID 5 (T): ----- 0.805 ----- -0.223 -0.456 ----- RESID 6 (R): 2.806 0.316 ----- 0.242 5.126 0.978 RESID 7 (K): 1.137 0.519 ----- -0.866 0.737 0.154 RESID 8 (V): 0.391 -0.561 ----- 2.173 1.222 -0.549 RESID 9 (G): 0.353 ----- ----- -0.118 ----- 0.026 RESID 10 (E): -1.746 0.311 ----- -0.123 1.562 0.139 RESID 11 (S): -0.627 0.494 ----- 0.990 0.798 0.333 RESID 12 (I): 4.708 -0.116 ----- 0.456 0.012 0.440 RESID 13 (N): 4.995 -0.061 ----- 1.214 -0.864 1.001 RESID 14 (I): 3.530 0.019 ----- -0.153 -3.049 -0.031 RESID 15 (G): 2.120 ----- ----- -0.573 ----- 0.437 RESID 16 (D): -1.465 0.174 ----- 0.890 0.952 0.454 RESID 17 (D): -3.363 -0.045 ----- 0.161 -1.269 0.268 RESID 18 (I): -1.255 0.103 ----- -0.314 -2.579 -0.480 RESID 19 (T): 2.201 0.122 ----- -0.606 -0.688 0.164 RESID 20 (I): 1.844 0.032 ----- -0.358 -1.539 -0.190 RESID 21 (T): 4.198 -0.163 ----- -0.121 -0.586 0.553 RESID 22 (I): -0.185 -0.467 ----- 1.032 -4.056 -0.243 RESID 23 (L): 0.133 0.377 ----- -0.803 0.404 0.411 RESID 24 (G): 1.014 ----- ----- 0.750 ----- -0.007 RESID 25 (V): 1.544 0.060 ----- 1.218 0.204 0.119 RESID 26 (S): -1.265 -0.003 ----- -1.699 -0.366 -0.286 RESID 27 (G): 5.801 ----- ----- 1.833 ----- 0.703 RESID 28 (Q): 1.529 0.087 ----- -1.551 0.964 0.222 RESID 29 (Q): -2.017 0.235 ----- -0.239 1.040 0.682 RESID 30 (V): 1.606 0.175 ----- -0.571 0.309 0.757 RESID 31 (R): 0.822 0.042 ----- 0.357 0.315 0.488 RESID 32 (I): 3.942 0.058 ----- 0.188 -1.471 0.588 RESID 33 (G): 1.245 ----- ----- 1.188 ----- 0.361 RESID 34 (I): 4.320 0.143 ----- 0.513 -1.256 1.258 RESID 35 (N): 5.115 0.116 ----- -0.787 -0.735 0.241 RESID 36 (A): -2.025 -0.100 ----- -0.325 -1.018 0.107 RESID 37 (P): ----- -0.162 ----- 0.744 -0.069 ----- RESID 38 (K): -0.140 -0.324 ----- 1.165 0.099 0.070 RESID 39 (D): -4.575 -0.150 ----- -0.754 -1.289 -0.077 RESID 40 (V): 8.480 -0.547 ----- 2.206 -3.737 0.581 RESID 41 (A): 9.192 -0.488 ----- 1.031 -1.147 0.597 RESID 42 (V): 6.763 0.045 ----- -0.590 0.007 -0.019 RESID 43 (H): -3.342 0.607 ----- -1.369 5.193 0.351 RESID 44 (R): 0.030 -0.320 ----- 1.946 ----- 0.296 RESID 45 (E): 0.601 0.267 ----- 0.165 0.348 -1.202 RESID 46 (E): 1.263 0.079 ----- 0.490 -2.408 2.142 RESID 47 (I): 2.885 -0.136 ----- -0.757 -3.332 -0.610 RESID 48 (Y): -0.258 -0.337 ----- 0.087 0.821 -0.565 RESID 49 (Q): -1.246 -0.143 ----- 0.553 -0.255 0.615 RESID 50 (R): 3.385 -0.274 ----- 2.218 0.071 -0.462 RESID 51 (I): 2.797 -0.455 ----- 1.982 -1.117 0.353 RESID 52 (Q): 0.098 -0.146 ----- 0.963 0.822 0.147 RESID 53 (A): 0.265 -0.010 ----- 0.318 -0.250 -0.109 RESID 54 (G): 1.347 ----- ----- 0.568 ----- -0.077 RESID 55 (L): 3.411 -0.732 ----- 1.524 -0.848 -0.268 RESID 56 (T): 5.556 -0.225 ----- -0.366 0.692 -0.402 RESID 57 (A): 3.103 -0.147 ----- -0.186 -1.687 0.437 RESID 58 (P): ----- -0.120 ----- 1.023 -0.532 ----- DATA CS_STAT_INFO N RMS: 3.321 ppm Count: 54 Average Difference: -1.590 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 62 Average Difference: -0.001 +/- 0.341 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: 1.007 ppm Count: 57 Average Difference: -0.251 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.732 ppm Count: 50 Average Difference: 0.299 +/- 1.723 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 54 Average Difference: -0.250 +/- 0.586 ppm