For BMRB entry 25461: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 5.138 -0.781 RESID 42 (A): C 177.825 177.825 177.608 0.217 RESID 42 (A): CA 52.674 52.674 52.942 -0.268 RESID 42 (A): CB 19.452 19.452 19.608 -0.156 RESID 43 (M): N 119.667 119.667 115.946 3.721 RESID 43 (M): HA 4.549 4.549 5.196 -0.647 RESID 43 (M): C 176.478 176.478 175.546 0.932 RESID 43 (M): CA 55.344 55.344 55.166 0.178 RESID 43 (M): CB 33.129 33.129 35.389 -2.260 RESID 43 (M): H 8.507 8.507 9.411 -0.904 RESID 44 (G): N 110.244 110.244 109.350 0.894 RESID 44 (G): C 172.009 172.009 172.764 -0.755 RESID 44 (G): CA 44.642 44.642 44.855 -0.213 RESID 44 (G): H 8.251 8.251 8.958 -0.707 RESID 45 (P): HA 4.433 4.433 4.434 -0.001 RESID 45 (P): C 177.510 177.510 177.115 0.395 RESID 45 (P): CA 63.405 63.405 62.927 0.478 RESID 45 (P): CB 32.106 32.106 32.198 -0.092 RESID 46 (Q): N 120.607 120.607 119.150 1.457 RESID 46 (Q): HA 4.346 4.346 4.013 0.333 RESID 46 (Q): C 176.687 176.687 175.072 1.615 RESID 46 (Q): CA 56.056 56.056 55.968 0.089 RESID 46 (Q): CB 29.423 29.423 28.229 1.194 RESID 46 (Q): H 8.628 8.628 8.240 0.388 RESID 47 (G): N 110.011 110.011 109.513 0.498 RESID 47 (G): C 174.308 174.308 173.866 0.442 RESID 47 (G): CA 45.434 45.434 44.973 0.461 RESID 47 (G): H 8.411 8.411 8.085 0.326 RESID 48 (S): N 115.646 115.646 117.872 -2.226 RESID 48 (S): HA 4.542 4.542 4.725 -0.183 RESID 48 (S): C 175.288 175.288 174.816 0.472 RESID 48 (S): CA 58.437 58.437 57.193 1.244 RESID 48 (S): CB 63.965 63.965 64.622 -0.657 RESID 48 (S): H 8.284 8.284 8.305 -0.021 RESID 49 (T): N 115.928 115.928 114.770 1.158 RESID 49 (T): HA 4.343 4.343 4.371 -0.028 RESID 49 (T): C 174.948 174.948 175.177 -0.229 RESID 49 (T): CA 62.294 62.294 62.042 0.252 RESID 49 (T): CB 69.614 69.614 68.743 0.871 RESID 49 (T): H 8.282 8.282 8.446 -0.164 RESID 50 (Q): N 122.155 122.155 125.816 -3.661 RESID 50 (Q): HA 4.387 4.387 4.217 0.170 RESID 50 (Q): C 176.071 176.071 175.696 0.375 RESID 50 (Q): CA 56.390 56.390 55.314 1.076 RESID 50 (Q): CB 29.226 29.226 27.470 1.756 RESID 50 (Q): H 8.401 8.401 8.691 -0.290 RESID 51 (N): N 119.604 119.604 119.846 -0.242 RESID 51 (N): HA 4.638 4.638 4.696 -0.058 RESID 51 (N): C 175.275 175.275 174.953 0.322 RESID 51 (N): CA 53.650 53.650 52.647 1.003 RESID 51 (N): CB 38.857 38.857 37.644 1.213 RESID 51 (N): H 8.395 8.395 7.874 0.521 RESID 52 (A): N 124.054 124.054 126.517 -2.463 RESID 52 (A): HA 4.262 4.262 4.278 -0.016 RESID 52 (A): C 177.915 177.915 177.361 0.554 RESID 52 (A): CA 53.091 53.091 51.756 1.335 RESID 52 (A): CB 19.174 19.174 19.700 -0.526 RESID 52 (A): H 8.227 8.227 7.854 0.373 RESID 53 (L): N 120.325 120.325 121.272 -0.947 RESID 53 (L): HA 4.292 4.292 4.215 0.077 RESID 53 (L): C 177.531 177.531 176.940 0.591 RESID 53 (L): CA 55.443 55.443 54.847 0.596 RESID 53 (L): CB 42.207 42.207 42.795 -0.588 RESID 53 (L): H 8.097 8.097 8.068 0.029 RESID 54 (R): N 121.409 121.409 123.089 -1.680 RESID 54 (R): HA 4.333 4.333 4.161 0.172 RESID 54 (R): C 176.332 176.332 175.948 0.384 RESID 54 (R): CA 56.187 56.187 56.523 -0.336 RESID 54 (R): CB 30.736 30.736 30.166 0.570 RESID 54 (R): H 8.155 8.155 8.388 -0.233 RESID 55 (R): N 122.380 122.380 124.175 -1.795 RESID 55 (R): HA 4.418 4.418 4.173 0.245 RESID 55 (R): C 176.563 176.563 176.188 0.375 RESID 55 (R): CA 56.289 56.289 56.631 -0.342 RESID 55 (R): CB 30.838 30.838 29.537 1.301 RESID 55 (R): H 8.389 8.389 8.338 0.051 RESID 56 (T): N 114.693 114.693 116.649 -1.956 RESID 56 (T): HA 4.372 4.372 4.385 -0.013 RESID 56 (T): C 175.062 175.062 175.422 -0.360 RESID 56 (T): CA 61.926 61.926 61.563 0.363 RESID 56 (T): CB 70.016 70.016 69.544 0.472 RESID 56 (T): H 8.204 8.204 7.977 0.227 RESID 57 (G): N 111.042 111.042 109.292 1.750 RESID 57 (G): C 173.868 173.868 174.792 -0.924 RESID 57 (G): CA 45.291 45.291 45.740 -0.449 RESID 57 (G): H 8.424 8.424 8.763 -0.339 RESID 58 (R): N 120.824 120.824 120.746 0.078 RESID 58 (R): HA 4.386 4.386 4.637 -0.251 RESID 58 (R): C 176.522 176.522 174.420 2.102 RESID 58 (R): CA 56.111 56.111 55.938 0.173 RESID 58 (R): CB 31.074 31.074 32.066 -0.991 RESID 58 (R): H 8.232 8.232 7.943 0.289 RESID 59 (V): N 121.437 121.437 123.937 -2.500 RESID 59 (V): HA 4.120 4.120 4.256 -0.136 RESID 59 (V): C 176.022 176.022 175.509 0.513 RESID 59 (V): CA 62.413 62.413 61.600 0.813 RESID 59 (V): CB 32.815 32.815 31.613 1.202 RESID 59 (V): H 8.307 8.307 8.287 0.020 RESID 60 (N): N 122.487 122.487 125.389 -2.902 RESID 60 (N): HA 4.737 4.737 4.718 0.019 RESID 60 (N): C 175.521 175.521 174.919 0.602 RESID 60 (N): CA 53.375 53.375 52.386 0.989 RESID 60 (N): CB 39.098 39.098 41.201 -2.103 RESID 60 (N): H 8.593 8.593 8.034 0.559 RESID 61 (G): N 109.681 109.681 107.769 1.912 RESID 61 (G): C 174.361 174.361 173.876 0.485 RESID 61 (G): CA 45.499 45.499 44.947 0.552 RESID 61 (G): H 8.407 8.407 8.628 -0.221 RESID 62 (G): N 108.197 108.197 107.383 0.814 RESID 62 (G): C 173.866 173.866 172.440 1.426 RESID 62 (G): CA 45.112 45.112 44.468 0.644 RESID 62 (G): H 8.209 8.209 7.709 0.500 RESID 63 (H): N 121.370 121.370 119.482 1.888 RESID 63 (H): HA 4.799 4.799 4.902 -0.103 RESID 63 (H): C 173.562 173.562 173.355 0.207 RESID 63 (H): CA 54.846 54.846 53.572 1.274 RESID 63 (H): CB 30.172 30.172 32.794 -2.622 RESID 63 (H): H 8.587 8.587 8.066 0.521 RESID 64 (P): HA 4.461 4.461 4.487 -0.026 RESID 64 (P): C 176.406 176.406 175.922 0.484 RESID 64 (P): CA 63.088 63.088 63.159 -0.071 RESID 64 (P): CB 32.003 32.003 31.820 0.183 RESID 65 (V): N 122.214 122.214 121.564 0.650 RESID 65 (V): HA 4.354 4.354 4.680 -0.326 RESID 65 (V): C 176.217 176.217 175.404 0.813 RESID 65 (V): CA 62.233 62.233 59.659 2.574 RESID 65 (V): CB 34.354 34.354 35.135 -0.781 RESID 65 (V): H 8.436 8.436 8.464 -0.028 RESID 66 (T): N 118.215 118.215 114.015 4.200 RESID 66 (T): HA 4.844 4.844 4.708 0.136 RESID 66 (T): C 175.632 175.632 175.158 0.474 RESID 66 (T): CA 59.250 59.250 59.861 -0.611 RESID 66 (T): CB 71.632 71.632 71.152 0.480 RESID 66 (T): H 7.765 7.765 7.942 -0.177 RESID 67 (T): N 116.809 116.809 117.594 -0.785 RESID 67 (T): HA 3.846 3.846 3.961 -0.115 RESID 67 (T): C 176.323 176.323 176.278 0.045 RESID 67 (T): CA 66.206 66.206 66.454 -0.248 RESID 67 (T): CB 68.417 68.417 68.432 -0.015 RESID 67 (T): H 8.901 8.901 8.499 0.402 RESID 68 (Q): N 120.255 120.255 120.071 0.184 RESID 68 (Q): HA 4.083 4.083 4.028 0.055 RESID 68 (Q): C 179.056 179.056 178.126 0.930 RESID 68 (Q): CA 59.654 59.654 58.763 0.891 RESID 68 (Q): CB 27.931 27.931 27.793 0.138 RESID 68 (Q): H 8.290 8.290 8.897 -0.607 RESID 69 (M): N 120.434 120.434 119.442 0.992 RESID 69 (M): HA 3.918 3.918 4.156 -0.238 RESID 69 (M): C 177.390 177.390 178.429 -1.039 RESID 69 (M): CA 59.757 59.757 58.897 0.860 RESID 69 (M): CB 35.178 35.178 32.640 2.538 RESID 69 (M): H 7.718 7.718 7.905 -0.187 RESID 70 (V): N 118.137 118.137 119.731 -1.594 RESID 70 (V): HA 3.334 3.334 3.561 -0.227 RESID 70 (V): C 177.985 177.985 178.191 -0.206 RESID 70 (V): CA 66.374 66.374 66.789 -0.415 RESID 70 (V): CB 31.689 31.689 30.637 1.052 RESID 70 (V): H 7.322 7.322 7.498 -0.176 RESID 71 (E): N 118.717 118.717 118.588 0.129 RESID 71 (E): HA 3.932 3.932 3.935 -0.003 RESID 71 (E): C 178.984 178.984 179.006 -0.022 RESID 71 (E): CA 59.328 59.328 59.545 -0.218 RESID 71 (E): CB 29.582 29.582 28.927 0.655 RESID 71 (E): H 8.446 8.446 8.561 -0.115 RESID 72 (T): N 116.413 116.413 117.225 -0.812 RESID 72 (T): HA 3.885 3.885 3.942 -0.057 RESID 72 (T): C 176.837 176.837 176.766 0.071 RESID 72 (T): CA 66.924 66.924 66.469 0.455 RESID 72 (T): CB 68.594 68.594 68.585 0.009 RESID 72 (T): H 8.055 8.055 7.821 0.234 RESID 73 (V): N 119.440 119.440 121.242 -1.802 RESID 73 (V): HA 3.361 3.361 3.540 -0.179 RESID 73 (V): C 177.119 177.119 177.719 -0.600 RESID 73 (V): CA 66.473 66.473 67.052 -0.579 RESID 73 (V): CB 30.913 30.913 31.244 -0.331 RESID 73 (V): H 7.521 7.521 7.821 -0.300 RESID 74 (Q): N 120.105 120.105 118.857 1.248 RESID 74 (Q): HA 3.641 3.641 3.788 -0.147 RESID 74 (Q): C 177.761 177.761 178.136 -0.375 RESID 74 (Q): CA 58.724 58.724 58.560 0.164 RESID 74 (Q): CB 29.297 29.297 28.235 1.062 RESID 74 (Q): H 8.884 8.884 8.366 0.518 RESID 75 (N): N 113.460 113.460 117.838 -4.378 RESID 75 (N): HA 4.362 4.362 4.432 -0.070 RESID 75 (N): C 176.122 176.122 177.686 -1.564 RESID 75 (N): CA 55.491 55.491 55.755 -0.264 RESID 75 (N): CB 38.972 38.972 38.447 0.525 RESID 75 (N): H 7.472 7.472 8.232 -0.760 RESID 76 (L): N 118.225 118.225 117.401 0.824 RESID 76 (L): HA 4.307 4.307 4.311 -0.004 RESID 76 (L): C 175.358 175.358 176.096 -0.738 RESID 76 (L): CA 55.378 55.378 56.227 -0.849 RESID 76 (L): CB 43.436 43.436 42.356 1.080 RESID 76 (L): H 7.130 7.130 7.694 -0.564 RESID 77 (A): N 122.753 122.753 118.571 4.182 RESID 77 (A): HA 4.446 4.446 4.399 0.047 RESID 77 (A): C 173.976 173.976 174.840 -0.864 RESID 77 (A): CA 49.422 49.422 49.249 0.173 RESID 77 (A): CB 17.383 17.383 18.203 -0.820 RESID 77 (A): H 7.784 7.784 7.692 0.092 RESID 78 (P): HA 4.386 4.386 4.340 0.046 RESID 78 (P): C 177.311 177.311 177.125 0.186 RESID 78 (P): CA 64.598 64.598 64.246 0.352 RESID 78 (P): CB 32.141 32.141 31.884 0.257 RESID 79 (N): N 111.571 111.571 115.221 -3.650 RESID 79 (N): HA 4.754 4.754 4.575 0.179 RESID 79 (N): C 175.765 175.765 175.847 -0.082 RESID 79 (N): CA 53.162 53.162 53.361 -0.199 RESID 79 (N): CB 37.882 37.882 39.038 -1.156 RESID 79 (N): H 7.868 7.868 8.249 -0.381 RESID 80 (L): N 119.219 119.219 118.893 0.326 RESID 80 (L): HA 4.368 4.368 4.243 0.125 RESID 80 (L): C 175.715 175.715 175.575 0.140 RESID 80 (L): CA 53.849 53.849 53.835 0.014 RESID 80 (L): CB 43.172 43.172 43.086 0.086 RESID 80 (L): H 7.176 7.176 7.252 -0.076 RESID 81 (H): N 123.894 123.894 121.339 2.555 RESID 81 (H): HA 4.742 4.742 4.721 0.021 RESID 81 (H): C 176.185 176.185 174.777 1.408 RESID 81 (H): CA 55.492 55.492 55.117 0.375 RESID 81 (H): CB 33.176 33.176 32.305 0.871 RESID 81 (H): H 9.023 9.023 8.253 0.770 RESID 82 (P): HA 4.013 4.013 4.209 -0.196 RESID 82 (P): C 178.774 178.774 178.375 0.399 RESID 82 (P): CA 66.395 66.395 65.419 0.976 RESID 82 (P): CB 32.035 32.035 32.146 -0.111 RESID 83 (E): N 120.128 120.128 119.017 1.111 RESID 83 (E): HA 4.410 4.410 4.225 0.185 RESID 83 (E): C 181.651 181.651 178.816 2.835 RESID 83 (E): CA 59.229 59.229 59.210 0.019 RESID 83 (E): CB 29.296 29.296 29.566 -0.270 RESID 83 (E): H 11.938 11.938 8.358 3.580 RESID 84 (Q): N 117.052 117.052 119.270 -2.218 RESID 84 (Q): HA 3.981 3.981 3.893 0.088 RESID 84 (Q): C 179.958 179.958 178.614 1.344 RESID 84 (Q): CA 58.950 58.950 58.545 0.405 RESID 84 (Q): CB 30.670 30.670 28.367 2.303 RESID 84 (Q): H 7.467 7.467 7.525 -0.058 RESID 85 (I): N 120.448 120.448 120.655 -0.207 RESID 85 (I): HA 3.333 3.333 3.671 -0.339 RESID 85 (I): C 176.960 176.960 177.453 -0.493 RESID 85 (I): CA 66.528 66.528 65.391 1.137 RESID 85 (I): CB 37.812 37.812 37.546 0.266 RESID 85 (I): H 7.750 7.750 7.591 0.159 RESID 86 (R): N 119.593 119.593 119.685 -0.092 RESID 86 (R): HA 3.723 3.723 3.892 -0.169 RESID 86 (R): C 177.115 177.115 178.339 -1.224 RESID 86 (R): CA 60.819 60.819 59.591 1.228 RESID 86 (R): CB 30.226 30.226 29.678 0.548 RESID 86 (R): H 8.868 8.868 7.619 1.249 RESID 87 (Y): N 116.869 116.869 119.775 -2.906 RESID 87 (Y): HA 4.500 4.500 4.278 0.222 RESID 87 (Y): C 177.597 177.597 177.995 -0.398 RESID 87 (Y): CA 60.123 60.123 60.510 -0.387 RESID 87 (Y): CB 38.435 38.435 38.093 0.342 RESID 87 (Y): H 7.684 7.684 7.788 -0.104 RESID 88 (S): N 110.655 110.655 115.464 -4.809 RESID 88 (S): HA 4.155 4.155 3.936 0.219 RESID 88 (S): C 177.666 177.666 176.568 1.098 RESID 88 (S): CA 61.207 61.207 61.450 -0.243 RESID 88 (S): CB 62.880 62.880 62.838 0.042 RESID 88 (S): H 7.510 7.510 8.275 -0.765 RESID 89 (L): N 119.356 119.356 122.397 -3.041 RESID 89 (L): HA 4.193 4.193 4.127 0.066 RESID 89 (L): C 180.057 180.057 179.745 0.312 RESID 89 (L): CA 57.377 57.377 58.020 -0.644 RESID 89 (L): CB 43.345 43.345 41.755 1.590 RESID 89 (L): H 8.522 8.522 8.867 -0.345 RESID 90 (E): N 120.190 120.190 119.181 1.009 RESID 90 (E): HA 4.116 4.116 4.261 -0.145 RESID 90 (E): C 177.812 177.812 179.370 -1.558 RESID 90 (E): CA 59.042 59.042 59.276 -0.234 RESID 90 (E): CB 29.992 29.992 29.462 0.530 RESID 90 (E): H 8.511 8.511 8.014 0.497 RESID 91 (N): N 115.736 115.736 118.107 -2.371 RESID 91 (N): HA 4.686 4.686 4.489 0.197 RESID 91 (N): C 177.109 177.109 177.765 -0.656 RESID 91 (N): CA 55.690 55.690 56.044 -0.354 RESID 91 (N): CB 40.486 40.486 38.686 1.800 RESID 91 (N): H 7.465 7.465 7.927 -0.462 RESID 92 (T): N 110.330 110.330 111.753 -1.423 RESID 92 (T): HA 4.142 4.142 4.199 -0.057 RESID 92 (T): C 176.599 176.599 176.143 0.456 RESID 92 (T): CA 62.581 62.581 64.247 -1.666 RESID 92 (T): CB 70.198 70.198 69.403 0.795 RESID 92 (T): H 9.251 9.251 8.302 0.949 RESID 93 (G): N 112.211 112.211 110.048 2.163 RESID 93 (G): C 174.132 174.132 173.616 0.516 RESID 93 (G): CA 45.671 45.671 44.732 0.939 RESID 93 (G): H 8.682 8.682 8.296 0.386 RESID 94 (S): N 111.808 111.808 113.785 -1.977 RESID 94 (S): HA 4.784 4.784 4.739 0.045 RESID 94 (S): C 173.862 173.862 174.496 -0.634 RESID 94 (S): CA 56.221 56.221 55.646 0.575 RESID 94 (S): CB 64.454 64.454 64.586 -0.132 RESID 94 (S): H 8.058 8.058 7.426 0.632 RESID 95 (V): N 129.818 129.818 125.776 4.042 RESID 95 (V): HA 3.357 3.357 3.784 -0.427 RESID 95 (V): C 176.909 176.909 177.503 -0.594 RESID 95 (V): CA 66.806 66.806 65.845 0.961 RESID 95 (V): CB 32.319 32.319 31.830 0.489 RESID 95 (V): H 8.983 8.983 8.883 0.100 RESID 96 (E): N 117.745 117.745 119.461 -1.716 RESID 96 (E): HA 3.824 3.824 3.928 -0.104 RESID 96 (E): C 179.126 179.126 178.338 0.788 RESID 96 (E): CA 60.825 60.825 60.063 0.762 RESID 96 (E): CB 29.009 29.009 28.779 0.230 RESID 96 (E): H 8.673 8.673 8.313 0.360 RESID 97 (E): N 120.049 120.049 119.917 0.132 RESID 97 (E): HA 4.146 4.146 4.275 -0.129 RESID 97 (E): C 178.947 178.947 179.023 -0.076 RESID 97 (E): CA 58.941 58.941 59.404 -0.463 RESID 97 (E): CB 29.744 29.744 29.078 0.666 RESID 97 (E): H 8.125 8.125 8.641 -0.516 RESID 98 (T): N 118.623 118.623 117.118 1.505 RESID 98 (T): HA 3.805 3.805 4.077 -0.272 RESID 98 (T): C 175.676 175.676 176.644 -0.968 RESID 98 (T): CA 70.162 70.162 66.816 3.346 RESID 98 (T): CB 69.317 69.317 68.892 0.425 RESID 98 (T): H 8.038 8.038 7.646 0.392 RESID 99 (V): N 120.683 120.683 121.105 -0.422 RESID 99 (V): HA 3.541 3.541 3.894 -0.353 RESID 99 (V): C 177.456 177.456 177.899 -0.443 RESID 99 (V): CA 67.924 67.924 66.020 1.904 RESID 99 (V): CB 31.566 31.566 30.903 0.663 RESID 99 (V): H 8.724 8.724 8.467 0.257 RESID 100 (E): N 120.914 120.914 120.103 0.811 RESID 100 (E): HA 4.014 4.014 4.098 -0.084 RESID 100 (E): C 179.857 179.857 179.278 0.579 RESID 100 (E): CA 60.220 60.220 59.912 0.308 RESID 100 (E): CB 29.208 29.208 29.572 -0.364 RESID 100 (E): H 8.324 8.324 8.441 -0.117 RESID 101 (R): N 118.451 118.451 118.387 0.064 RESID 101 (R): HA 3.873 3.873 4.141 -0.268 RESID 101 (R): C 178.078 178.078 178.051 0.027 RESID 101 (R): CA 59.978 59.978 59.197 0.781 RESID 101 (R): CB 29.946 29.946 29.939 0.007 RESID 101 (R): H 8.197 8.197 8.604 -0.407 RESID 102 (Y): N 119.888 119.888 123.797 -3.909 RESID 102 (Y): HA 4.475 4.475 4.488 -0.013 RESID 102 (Y): C 180.056 180.056 177.967 2.089 RESID 102 (Y): CA 61.526 61.526 60.968 0.558 RESID 102 (Y): CB 37.516 37.516 38.484 -0.968 RESID 102 (Y): H 8.180 8.180 8.152 0.028 RESID 103 (L): N 122.091 122.091 118.587 3.504 RESID 103 (L): HA 3.831 3.831 3.617 0.214 RESID 103 (L): C 178.973 178.973 177.913 1.060 RESID 103 (L): CA 57.425 57.425 57.159 0.266 RESID 103 (L): CB 41.622 41.622 41.377 0.246 RESID 103 (L): H 9.050 9.050 8.208 0.842 RESID 104 (R): N 116.388 116.388 117.867 -1.479 RESID 104 (R): HA 4.376 4.376 4.326 0.050 RESID 104 (R): C 176.877 176.877 177.317 -0.440 RESID 104 (R): CA 56.572 56.572 55.895 0.677 RESID 104 (R): CB 30.478 30.478 30.559 -0.081 RESID 104 (R): H 7.888 7.888 7.456 0.432 RESID 105 (G): N 107.432 107.432 110.509 -3.077 RESID 105 (G): C 174.796 174.796 174.723 0.073 RESID 105 (G): CA 45.332 45.332 45.528 -0.196 RESID 105 (G): H 7.688 7.688 7.949 -0.261 RESID 106 (D): N 121.505 121.505 120.931 0.574 RESID 106 (D): HA 4.381 4.381 4.604 -0.223 RESID 106 (D): C 175.595 175.595 176.622 -1.027 RESID 106 (D): CA 55.037 55.037 53.690 1.347 RESID 106 (D): CB 40.571 40.571 42.217 -1.646 RESID 106 (D): H 7.878 7.878 8.275 -0.397 RESID 107 (E): N 119.581 119.581 118.714 0.867 RESID 107 (E): HA 4.382 4.382 4.423 -0.041 RESID 107 (E): C 177.123 177.123 175.641 1.482 RESID 107 (E): CA 56.475 56.475 56.746 -0.271 RESID 107 (E): CB 30.522 30.522 30.211 0.311 RESID 107 (E): H 8.394 8.394 8.451 -0.057 RESID 108 (F): N 126.975 126.975 122.309 4.666 RESID 108 (F): HA 4.622 4.622 4.799 -0.177 RESID 108 (F): C 176.186 176.186 175.269 0.917 RESID 108 (F): CA 57.230 57.230 57.389 -0.159 RESID 108 (F): CB 40.244 40.244 40.548 -0.304 RESID 108 (F): H 9.373 9.373 8.771 0.602 RESID 109 (S): N 121.198 121.198 118.657 2.541 RESID 109 (S): HA 4.582 4.582 4.657 -0.075 RESID 109 (S): C 175.060 175.060 173.039 2.021 RESID 109 (S): CA 58.928 58.928 56.988 1.940 RESID 109 (S): CB 64.213 64.213 65.492 -1.279 RESID 109 (S): H 8.694 8.694 8.587 0.107 RESID 110 (F): N 121.734 121.734 119.787 1.947 RESID 110 (F): HA 4.187 4.187 4.533 -0.346 RESID 110 (F): C 172.930 172.930 173.773 -0.843 RESID 110 (F): CA 57.749 57.749 56.431 1.318 RESID 110 (F): CB 38.497 38.497 39.364 -0.867 RESID 110 (F): H 8.965 8.965 8.525 0.440 RESID 111 (P): HA 3.349 3.349 3.838 -0.489 RESID 111 (P): CA 61.072 61.072 61.318 -0.246 RESID 112 (P): HA 4.318 4.318 4.290 0.028 RESID 112 (P): C 177.703 177.703 178.021 -0.318 RESID 112 (P): CA 63.589 63.589 64.106 -0.517 RESID 112 (P): CB 31.758 31.758 31.778 -0.020 RESID 113 (G): N 110.960 110.960 110.409 0.551 RESID 113 (G): C 174.074 174.074 175.150 -1.076 RESID 113 (G): CA 45.160 45.160 45.334 -0.174 RESID 113 (G): H 8.682 8.682 8.417 0.265 RESID 114 (F): N 120.992 120.992 121.198 -0.206 RESID 114 (F): HA 4.310 4.310 4.299 0.011 RESID 114 (F): C 174.567 174.567 176.621 -2.054 RESID 114 (F): CA 59.324 59.324 60.020 -0.696 RESID 114 (F): CB 40.149 40.149 39.818 0.331 RESID 114 (F): H 7.771 7.771 7.899 -0.128 N HA C CA CB H RESID 43 (M): 3.721 -0.647 0.932 0.178 -2.260 -0.904 RESID 44 (G): 0.894 ----- -0.755 -0.213 ----- -0.707 RESID 45 (P): ----- -0.001 0.395 0.478 -0.092 ----- RESID 46 (Q): 1.457 0.333 1.615 0.089 1.194 0.388 RESID 47 (G): 0.498 ----- 0.442 0.461 ----- 0.326 RESID 48 (S): -2.226 -0.183 0.472 1.244 -0.657 -0.021 RESID 49 (T): 1.158 -0.028 -0.229 0.252 0.871 -0.164 RESID 50 (Q): -3.661 0.170 0.375 1.076 1.756 -0.290 RESID 51 (N): -0.242 -0.058 0.322 1.003 1.213 0.521 RESID 52 (A): -2.463 -0.016 0.554 1.335 -0.526 0.373 RESID 53 (L): -0.947 0.077 0.591 0.596 -0.588 0.029 RESID 54 (R): -1.680 0.172 0.384 -0.336 0.570 -0.233 RESID 55 (R): -1.795 0.245 0.375 -0.342 1.301 0.051 RESID 56 (T): -1.956 -0.013 -0.360 0.363 0.472 0.227 RESID 57 (G): 1.750 ----- -0.924 -0.449 ----- -0.339 RESID 58 (R): 0.078 -0.251 2.102 0.173 -0.991 0.289 RESID 59 (V): -2.500 -0.136 0.513 0.813 1.202 0.020 RESID 60 (N): -2.902 0.019 0.602 0.989 -2.103 0.559 RESID 61 (G): 1.912 ----- 0.485 0.552 ----- -0.221 RESID 62 (G): 0.814 ----- 1.426 0.644 ----- 0.500 RESID 63 (H): 1.888 -0.103 0.207 1.274 -2.622 0.521 RESID 64 (P): ----- -0.026 0.484 -0.071 0.183 ----- RESID 65 (V): 0.650 -0.326 0.813 2.574 -0.781 -0.028 RESID 66 (T): 4.200 0.136 0.474 -0.611 0.480 -0.177 RESID 67 (T): -0.785 -0.115 0.045 -0.248 -0.015 0.402 RESID 68 (Q): 0.184 0.055 0.930 0.891 0.138 -0.607 RESID 69 (M): 0.992 -0.238 -1.039 0.860 2.538 -0.187 RESID 70 (V): -1.594 -0.227 -0.206 -0.415 1.052 -0.176 RESID 71 (E): 0.129 -0.003 -0.022 -0.218 0.655 -0.115 RESID 72 (T): -0.812 -0.057 0.071 0.455 0.009 0.234 RESID 73 (V): -1.802 -0.179 -0.600 -0.579 -0.331 -0.300 RESID 74 (Q): 1.248 -0.147 -0.375 0.164 1.062 0.518 RESID 75 (N): -4.378 -0.070 -1.564 -0.264 0.525 -0.760 RESID 76 (L): 0.824 -0.004 -0.738 -0.849 1.080 -0.564 RESID 77 (A): 4.182 0.047 -0.864 0.173 -0.820 0.092 RESID 78 (P): ----- 0.046 0.186 0.352 0.257 ----- RESID 79 (N): -3.650 0.179 -0.082 -0.199 -1.156 -0.381 RESID 80 (L): 0.326 0.125 0.140 0.014 0.086 -0.076 RESID 81 (H): 2.555 0.021 1.408 0.375 0.871 0.770 RESID 82 (P): ----- -0.196 0.399 0.976 -0.111 ----- RESID 83 (E): 1.111 0.185 2.835 0.019 -0.270 3.580 RESID 84 (Q): -2.218 0.088 1.344 0.405 2.303 -0.058 RESID 85 (I): -0.207 -0.339 -0.493 1.137 0.266 0.159 RESID 86 (R): -0.092 -0.169 -1.224 1.228 0.548 1.249 RESID 87 (Y): -2.906 0.222 -0.398 -0.387 0.342 -0.104 RESID 88 (S): -4.809 0.219 1.098 -0.243 0.042 -0.765 RESID 89 (L): -3.041 0.066 0.312 -0.644 1.590 -0.345 RESID 90 (E): 1.009 -0.145 -1.558 -0.234 0.530 0.497 RESID 91 (N): -2.371 0.197 -0.656 -0.354 1.800 -0.462 RESID 92 (T): -1.423 -0.057 0.456 -1.666 0.795 0.949 RESID 93 (G): 2.163 ----- 0.516 0.939 ----- 0.386 RESID 94 (S): -1.977 0.045 -0.634 0.575 -0.132 0.632 RESID 95 (V): 4.042 -0.427 -0.594 0.961 0.489 0.100 RESID 96 (E): -1.716 -0.104 0.788 0.762 0.230 0.360 RESID 97 (E): 0.132 -0.129 -0.076 -0.463 0.666 -0.516 RESID 98 (T): 1.505 -0.272 -0.968 3.346 0.425 0.392 RESID 99 (V): -0.422 -0.353 -0.443 1.904 0.663 0.257 RESID 100 (E): 0.811 -0.084 0.579 0.308 -0.364 -0.117 RESID 101 (R): 0.064 -0.268 0.027 0.781 0.007 -0.407 RESID 102 (Y): -3.909 -0.013 2.089 0.558 -0.968 0.028 RESID 103 (L): 3.504 0.214 1.060 0.266 0.246 0.842 RESID 104 (R): -1.479 0.050 -0.440 0.677 -0.081 0.432 RESID 105 (G): -3.077 ----- 0.073 -0.196 ----- -0.261 RESID 106 (D): 0.574 -0.223 -1.027 1.347 -1.646 -0.397 RESID 107 (E): 0.867 -0.041 1.482 -0.271 0.311 -0.057 RESID 108 (F): 4.666 -0.177 0.917 -0.159 -0.304 0.602 RESID 109 (S): 2.541 -0.075 2.021 1.940 -1.279 0.107 RESID 110 (F): 1.947 -0.346 -0.843 1.318 -0.867 0.440 RESID 111 (P): ----- -0.489 ----- -0.246 ----- ----- RESID 112 (P): ----- 0.028 -0.318 -0.517 -0.020 ----- RESID 113 (G): 0.551 ----- -1.076 -0.174 ----- 0.265 RESID 114 (F): -0.206 0.011 -2.054 -0.696 0.331 -0.128 DATA CS_STAT_INFO N RMS: 2.214 ppm Count: 66 Average Difference: 0.126 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 81 Average Difference: 0.038 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 72 Average Difference: -0.167 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 73 Average Difference: -0.350 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 64 Average Difference: -0.156 +/- 0.994 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 66 Average Difference: -0.109 +/- 0.618 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.074 0.283 RESID 42 (A): C 177.825 177.825 178.275 -0.450 RESID 42 (A): CA 52.674 52.674 54.859 -2.185 RESID 42 (A): CB 19.452 19.452 17.038 2.414 RESID 43 (M): N 119.667 119.667 117.953 1.714 RESID 43 (M): HA 4.549 4.549 4.375 0.174 RESID 43 (M): C 176.478 176.478 176.287 0.191 RESID 43 (M): CA 55.344 55.344 55.916 -0.572 RESID 43 (M): CB 33.129 33.129 32.977 0.152 RESID 43 (M): H 8.507 8.507 7.617 0.890 RESID 44 (G): N 110.244 110.244 108.916 1.328 RESID 44 (G): C 172.009 172.009 173.011 -1.002 RESID 44 (G): CA 44.642 44.642 45.507 -0.865 RESID 44 (G): H 8.251 8.251 8.396 -0.145 RESID 45 (P): HA 4.433 4.433 4.539 -0.106 RESID 45 (P): C 177.510 177.510 176.245 1.265 RESID 45 (P): CA 63.405 63.405 63.638 -0.233 RESID 45 (P): CB 32.106 32.106 32.170 -0.064 RESID 46 (Q): N 120.607 120.607 118.484 2.123 RESID 46 (Q): HA 4.346 4.346 4.602 -0.256 RESID 46 (Q): C 176.687 176.687 174.404 2.283 RESID 46 (Q): CA 56.056 56.056 55.279 0.777 RESID 46 (Q): CB 29.423 29.423 32.274 -2.851 RESID 46 (Q): H 8.628 8.628 8.099 0.529 RESID 47 (G): N 110.011 110.011 111.546 -1.535 RESID 47 (G): C 174.308 174.308 173.065 1.243 RESID 47 (G): CA 45.434 45.434 45.350 0.084 RESID 47 (G): H 8.411 8.411 8.505 -0.094 RESID 48 (S): N 115.646 115.646 113.417 2.229 RESID 48 (S): HA 4.542 4.542 5.168 -0.626 RESID 48 (S): C 175.288 175.288 173.015 2.273 RESID 48 (S): CA 58.437 58.437 58.026 0.411 RESID 48 (S): CB 63.965 63.965 65.328 -1.363 RESID 48 (S): H 8.284 8.284 8.799 -0.515 RESID 49 (T): N 115.928 115.928 114.892 1.036 RESID 49 (T): HA 4.343 4.343 4.520 -0.177 RESID 49 (T): C 174.948 174.948 172.587 2.361 RESID 49 (T): CA 62.294 62.294 62.044 0.250 RESID 49 (T): CB 69.614 69.614 69.477 0.137 RESID 49 (T): H 8.282 8.282 8.377 -0.095 RESID 50 (Q): N 122.155 122.155 120.282 1.873 RESID 50 (Q): HA 4.387 4.387 4.496 -0.109 RESID 50 (Q): C 176.071 176.071 174.300 1.771 RESID 50 (Q): CA 56.390 56.390 55.331 1.059 RESID 50 (Q): CB 29.226 29.226 29.599 -0.374 RESID 50 (Q): H 8.401 8.401 8.305 0.096 RESID 51 (N): N 119.604 119.604 120.706 -1.102 RESID 51 (N): HA 4.638 4.638 4.554 0.084 RESID 51 (N): C 175.275 175.275 174.351 0.924 RESID 51 (N): CA 53.650 53.650 53.592 0.058 RESID 51 (N): CB 38.857 38.857 37.397 1.460 RESID 51 (N): H 8.395 8.395 8.288 0.107 RESID 52 (A): N 124.054 124.054 126.571 -2.517 RESID 52 (A): HA 4.262 4.262 4.814 -0.552 RESID 52 (A): C 177.915 177.915 175.923 1.992 RESID 52 (A): CA 53.091 53.091 51.853 1.238 RESID 52 (A): CB 19.174 19.174 20.531 -1.357 RESID 52 (A): H 8.227 8.227 8.199 0.028 RESID 53 (L): N 120.325 120.325 118.829 1.496 RESID 53 (L): HA 4.292 4.292 4.970 -0.678 RESID 53 (L): C 177.531 177.531 176.588 0.943 RESID 53 (L): CA 55.443 55.443 54.124 1.319 RESID 53 (L): CB 42.207 42.207 41.964 0.243 RESID 53 (L): H 8.097 8.097 8.106 -0.009 RESID 54 (R): N 121.409 121.409 120.535 0.874 RESID 54 (R): HA 4.333 4.333 4.345 -0.012 RESID 54 (R): C 176.332 176.332 176.184 0.148 RESID 54 (R): CA 56.187 56.187 56.157 0.030 RESID 54 (R): CB 30.736 30.736 30.582 0.154 RESID 54 (R): H 8.155 8.155 8.292 -0.137 RESID 55 (R): N 122.380 122.380 119.825 2.555 RESID 55 (R): HA 4.418 4.418 4.361 0.057 RESID 55 (R): C 176.563 176.563 176.158 0.405 RESID 55 (R): CA 56.289 56.289 56.154 0.135 RESID 55 (R): CB 30.838 30.838 30.401 0.437 RESID 55 (R): H 8.389 8.389 8.586 -0.197 RESID 56 (T): N 114.693 114.693 113.474 1.219 RESID 56 (T): HA 4.372 4.372 4.503 -0.131 RESID 56 (T): C 175.062 175.062 174.972 0.090 RESID 56 (T): CA 61.926 61.926 60.484 1.442 RESID 56 (T): CB 70.016 70.016 70.257 -0.241 RESID 56 (T): H 8.204 8.204 7.783 0.421 RESID 57 (G): N 111.042 111.042 108.968 2.074 RESID 57 (G): C 173.868 173.868 174.208 -0.340 RESID 57 (G): CA 45.291 45.291 45.267 0.024 RESID 57 (G): H 8.424 8.424 8.366 0.058 RESID 58 (R): N 120.824 120.824 120.575 0.249 RESID 58 (R): HA 4.386 4.386 4.022 0.364 RESID 58 (R): C 176.522 176.522 175.661 0.861 RESID 58 (R): CA 56.111 56.111 56.367 -0.256 RESID 58 (R): CB 31.074 31.074 28.725 2.349 RESID 58 (R): H 8.232 8.232 8.427 -0.195 RESID 59 (V): N 121.437 121.437 121.674 -0.237 RESID 59 (V): HA 4.120 4.120 4.401 -0.281 RESID 59 (V): C 176.022 176.022 175.394 0.628 RESID 59 (V): CA 62.413 62.413 60.441 1.972 RESID 59 (V): CB 32.815 32.815 33.718 -0.902 RESID 59 (V): H 8.307 8.307 7.767 0.540 RESID 60 (N): N 122.487 122.487 122.216 0.271 RESID 60 (N): HA 4.737 4.737 4.703 0.034 RESID 60 (N): C 175.521 175.521 174.968 0.553 RESID 60 (N): CA 53.375 53.375 53.265 0.110 RESID 60 (N): CB 39.098 39.098 38.671 0.427 RESID 60 (N): H 8.593 8.593 8.576 0.017 RESID 61 (G): N 109.681 109.681 107.343 2.338 RESID 61 (G): C 174.361 174.361 174.464 -0.103 RESID 61 (G): CA 45.499 45.499 44.525 0.974 RESID 61 (G): H 8.407 8.407 8.456 -0.049 RESID 62 (G): N 108.197 108.197 108.783 -0.586 RESID 62 (G): C 173.866 173.866 173.300 0.566 RESID 62 (G): CA 45.112 45.112 44.326 0.786 RESID 62 (G): H 8.209 8.209 7.951 0.258 RESID 63 (H): N 121.370 121.370 118.077 3.293 RESID 63 (H): HA 4.799 4.799 5.027 -0.228 RESID 63 (H): C 173.562 173.562 173.467 0.095 RESID 63 (H): CA 54.846 54.846 53.944 0.902 RESID 63 (H): CB 30.172 30.172 31.643 -1.471 RESID 63 (H): H 8.587 8.587 8.267 0.320 RESID 64 (P): HA 4.461 4.461 4.604 -0.143 RESID 64 (P): C 176.406 176.406 176.424 -0.018 RESID 64 (P): CA 63.088 63.088 62.927 0.161 RESID 64 (P): CB 32.003 32.003 32.526 -0.523 RESID 65 (V): N 122.214 122.214 116.554 5.660 RESID 65 (V): HA 4.354 4.354 4.670 -0.316 RESID 65 (V): C 176.217 176.217 175.419 0.798 RESID 65 (V): CA 62.233 62.233 59.165 3.068 RESID 65 (V): CB 34.354 34.354 35.531 -1.177 RESID 65 (V): H 8.436 8.436 7.956 0.480 RESID 66 (T): N 118.215 118.215 111.925 6.290 RESID 66 (T): HA 4.844 4.844 4.720 0.124 RESID 66 (T): C 175.632 175.632 175.374 0.258 RESID 66 (T): CA 59.250 59.250 60.223 -0.973 RESID 66 (T): CB 71.632 71.632 71.879 -0.247 RESID 66 (T): H 7.765 7.765 8.169 -0.404 RESID 67 (T): N 116.809 116.809 116.901 -0.092 RESID 67 (T): HA 3.846 3.846 3.852 -0.006 RESID 67 (T): C 176.323 176.323 176.550 -0.227 RESID 67 (T): CA 66.206 66.206 66.446 -0.240 RESID 67 (T): CB 68.417 68.417 68.693 -0.276 RESID 67 (T): H 8.901 8.901 8.465 0.436 RESID 68 (Q): N 120.255 120.255 119.185 1.070 RESID 68 (Q): HA 4.083 4.083 4.038 0.045 RESID 68 (Q): C 179.056 179.056 178.143 0.913 RESID 68 (Q): CA 59.654 59.654 58.697 0.958 RESID 68 (Q): CB 27.931 27.931 27.869 0.062 RESID 68 (Q): H 8.290 8.290 8.775 -0.485 RESID 69 (M): N 120.434 120.434 119.745 0.689 RESID 69 (M): HA 3.918 3.918 4.110 -0.192 RESID 69 (M): C 177.390 177.390 178.391 -1.001 RESID 69 (M): CA 59.757 59.757 58.949 0.808 RESID 69 (M): CB 35.178 35.178 32.583 2.595 RESID 69 (M): H 7.718 7.718 7.713 0.005 RESID 70 (V): N 118.137 118.137 119.217 -1.080 RESID 70 (V): HA 3.334 3.334 3.449 -0.115 RESID 70 (V): C 177.985 177.985 177.848 0.137 RESID 70 (V): CA 66.374 66.374 66.906 -0.532 RESID 70 (V): CB 31.689 31.689 31.160 0.529 RESID 70 (V): H 7.322 7.322 7.530 -0.208 RESID 71 (E): N 118.717 118.717 118.216 0.501 RESID 71 (E): HA 3.932 3.932 3.929 0.003 RESID 71 (E): C 178.984 178.984 179.132 -0.148 RESID 71 (E): CA 59.328 59.328 59.335 -0.007 RESID 71 (E): CB 29.582 29.582 28.943 0.639 RESID 71 (E): H 8.446 8.446 8.142 0.304 RESID 72 (T): N 116.413 116.413 117.296 -0.883 RESID 72 (T): HA 3.885 3.885 3.981 -0.096 RESID 72 (T): C 176.837 176.837 176.744 0.093 RESID 72 (T): CA 66.924 66.924 66.605 0.319 RESID 72 (T): CB 68.594 68.594 68.642 -0.048 RESID 72 (T): H 8.055 8.055 7.937 0.118 RESID 73 (V): N 119.440 119.440 121.334 -1.894 RESID 73 (V): HA 3.361 3.361 3.504 -0.143 RESID 73 (V): C 177.119 177.119 177.676 -0.557 RESID 73 (V): CA 66.473 66.473 67.266 -0.793 RESID 73 (V): CB 30.913 30.913 31.248 -0.335 RESID 73 (V): H 7.521 7.521 7.826 -0.305 RESID 74 (Q): N 120.105 120.105 119.178 0.927 RESID 74 (Q): HA 3.641 3.641 3.754 -0.113 RESID 74 (Q): C 177.761 177.761 178.180 -0.419 RESID 74 (Q): CA 58.724 58.724 58.729 -0.005 RESID 74 (Q): CB 29.297 29.297 28.266 1.031 RESID 74 (Q): H 8.884 8.884 8.345 0.539 RESID 75 (N): N 113.460 113.460 117.660 -4.200 RESID 75 (N): HA 4.362 4.362 4.410 -0.048 RESID 75 (N): C 176.122 176.122 177.663 -1.541 RESID 75 (N): CA 55.491 55.491 55.850 -0.359 RESID 75 (N): CB 38.972 38.972 38.573 0.399 RESID 75 (N): H 7.472 7.472 8.225 -0.753 RESID 76 (L): N 118.225 118.225 117.098 1.127 RESID 76 (L): HA 4.307 4.307 4.259 0.048 RESID 76 (L): C 175.358 175.358 176.383 -1.025 RESID 76 (L): CA 55.378 55.378 56.393 -1.015 RESID 76 (L): CB 43.436 43.436 42.485 0.951 RESID 76 (L): H 7.130 7.130 7.639 -0.509 RESID 77 (A): N 122.753 122.753 118.786 3.967 RESID 77 (A): HA 4.446 4.446 4.326 0.120 RESID 77 (A): C 173.976 173.976 174.746 -0.770 RESID 77 (A): CA 49.422 49.422 48.793 0.629 RESID 77 (A): CB 17.383 17.383 18.436 -1.054 RESID 77 (A): H 7.784 7.784 7.708 0.076 RESID 78 (P): HA 4.386 4.386 4.371 0.015 RESID 78 (P): C 177.311 177.311 176.970 0.341 RESID 78 (P): CA 64.598 64.598 64.016 0.582 RESID 78 (P): CB 32.141 32.141 31.923 0.218 RESID 79 (N): N 111.571 111.571 115.756 -4.185 RESID 79 (N): HA 4.754 4.754 4.722 0.032 RESID 79 (N): C 175.765 175.765 175.439 0.326 RESID 79 (N): CA 53.162 53.162 53.353 -0.191 RESID 79 (N): CB 37.882 37.882 39.054 -1.172 RESID 79 (N): H 7.868 7.868 8.071 -0.203 RESID 80 (L): N 119.219 119.219 118.545 0.674 RESID 80 (L): HA 4.368 4.368 4.374 -0.006 RESID 80 (L): C 175.715 175.715 175.518 0.197 RESID 80 (L): CA 53.849 53.849 53.380 0.469 RESID 80 (L): CB 43.172 43.172 44.347 -1.175 RESID 80 (L): H 7.176 7.176 7.266 -0.090 RESID 81 (H): N 123.894 123.894 121.678 2.216 RESID 81 (H): HA 4.742 4.742 4.770 -0.028 RESID 81 (H): C 176.185 176.185 174.475 1.710 RESID 81 (H): CA 55.492 55.492 55.237 0.255 RESID 81 (H): CB 33.176 33.176 32.803 0.373 RESID 81 (H): H 9.023 9.023 8.670 0.353 RESID 82 (P): HA 4.013 4.013 4.309 -0.296 RESID 82 (P): C 178.774 178.774 178.548 0.226 RESID 82 (P): CA 66.395 66.395 65.468 0.927 RESID 82 (P): CB 32.035 32.035 32.234 -0.199 RESID 83 (E): N 120.128 120.128 118.791 1.337 RESID 83 (E): HA 4.410 4.410 4.196 0.214 RESID 83 (E): C 181.651 181.651 178.789 2.862 RESID 83 (E): CA 59.229 59.229 59.260 -0.031 RESID 83 (E): CB 29.296 29.296 29.372 -0.076 RESID 83 (E): H 11.938 11.938 8.294 3.644 RESID 84 (Q): N 117.052 117.052 119.866 -2.814 RESID 84 (Q): HA 3.981 3.981 3.901 0.080 RESID 84 (Q): C 179.958 179.958 178.691 1.267 RESID 84 (Q): CA 58.950 58.950 58.689 0.261 RESID 84 (Q): CB 30.670 30.670 28.544 2.126 RESID 84 (Q): H 7.467 7.467 7.372 0.095 RESID 85 (I): N 120.448 120.448 120.265 0.183 RESID 85 (I): HA 3.333 3.333 3.635 -0.302 RESID 85 (I): C 176.960 176.960 177.586 -0.626 RESID 85 (I): CA 66.528 66.528 65.453 1.075 RESID 85 (I): CB 37.812 37.812 37.535 0.277 RESID 85 (I): H 7.750 7.750 7.867 -0.117 RESID 86 (R): N 119.593 119.593 119.583 0.010 RESID 86 (R): HA 3.723 3.723 3.879 -0.156 RESID 86 (R): C 177.115 177.115 178.485 -1.370 RESID 86 (R): CA 60.819 60.819 59.547 1.272 RESID 86 (R): CB 30.226 30.226 29.778 0.448 RESID 86 (R): H 8.868 8.868 7.559 1.309 RESID 87 (Y): N 116.869 116.869 120.051 -3.182 RESID 87 (Y): HA 4.500 4.500 4.734 -0.234 RESID 87 (Y): C 177.597 177.597 178.338 -0.741 RESID 87 (Y): CA 60.123 60.123 59.714 0.409 RESID 87 (Y): CB 38.435 38.435 37.975 0.460 RESID 87 (Y): H 7.684 7.684 8.186 -0.502 RESID 88 (S): N 110.655 110.655 116.169 -5.514 RESID 88 (S): HA 4.155 4.155 3.966 0.189 RESID 88 (S): C 177.666 177.666 176.500 1.166 RESID 88 (S): CA 61.207 61.207 62.215 -1.008 RESID 88 (S): CB 62.880 62.880 62.916 -0.036 RESID 88 (S): H 7.510 7.510 8.315 -0.805 RESID 89 (L): N 119.356 119.356 122.083 -2.727 RESID 89 (L): HA 4.193 4.193 4.115 0.078 RESID 89 (L): C 180.057 180.057 179.772 0.285 RESID 89 (L): CA 57.377 57.377 57.998 -0.621 RESID 89 (L): CB 43.345 43.345 41.795 1.550 RESID 89 (L): H 8.522 8.522 8.711 -0.189 RESID 90 (E): N 120.190 120.190 119.550 0.640 RESID 90 (E): HA 4.116 4.116 4.278 -0.162 RESID 90 (E): C 177.812 177.812 179.357 -1.545 RESID 90 (E): CA 59.042 59.042 59.480 -0.438 RESID 90 (E): CB 29.992 29.992 29.470 0.522 RESID 90 (E): H 8.511 8.511 8.043 0.468 RESID 91 (N): N 115.736 115.736 116.912 -1.176 RESID 91 (N): HA 4.686 4.686 4.501 0.185 RESID 91 (N): C 177.109 177.109 177.544 -0.435 RESID 91 (N): CA 55.690 55.690 55.876 -0.186 RESID 91 (N): CB 40.486 40.486 38.710 1.776 RESID 91 (N): H 7.465 7.465 7.915 -0.450 RESID 92 (T): N 110.330 110.330 110.067 0.263 RESID 92 (T): HA 4.142 4.142 4.220 -0.078 RESID 92 (T): C 176.599 176.599 176.194 0.405 RESID 92 (T): CA 62.581 62.581 63.864 -1.284 RESID 92 (T): CB 70.198 70.198 70.198 0.000 RESID 92 (T): H 9.251 9.251 8.203 1.048 RESID 93 (G): N 112.211 112.211 111.742 0.469 RESID 93 (G): C 174.132 174.132 173.533 0.599 RESID 93 (G): CA 45.671 45.671 44.941 0.730 RESID 93 (G): H 8.682 8.682 8.296 0.386 RESID 94 (S): N 111.808 111.808 115.354 -3.546 RESID 94 (S): HA 4.784 4.784 4.734 0.050 RESID 94 (S): C 173.862 173.862 174.425 -0.563 RESID 94 (S): CA 56.221 56.221 56.608 -0.387 RESID 94 (S): CB 64.454 64.454 66.270 -1.816 RESID 94 (S): H 8.058 8.058 7.231 0.827 RESID 95 (V): N 129.818 129.818 125.977 3.841 RESID 95 (V): HA 3.357 3.357 3.660 -0.303 RESID 95 (V): C 176.909 176.909 177.670 -0.761 RESID 95 (V): CA 66.806 66.806 66.272 0.534 RESID 95 (V): CB 32.319 32.319 31.439 0.879 RESID 95 (V): H 8.983 8.983 8.927 0.056 RESID 96 (E): N 117.745 117.745 119.390 -1.645 RESID 96 (E): HA 3.824 3.824 4.003 -0.179 RESID 96 (E): C 179.126 179.126 178.451 0.675 RESID 96 (E): CA 60.825 60.825 59.902 0.923 RESID 96 (E): CB 29.009 29.009 28.677 0.332 RESID 96 (E): H 8.673 8.673 8.646 0.027 RESID 97 (E): N 120.049 120.049 119.369 0.680 RESID 97 (E): HA 4.146 4.146 4.159 -0.013 RESID 97 (E): C 178.947 178.947 178.842 0.105 RESID 97 (E): CA 58.941 58.941 59.051 -0.110 RESID 97 (E): CB 29.744 29.744 28.941 0.803 RESID 97 (E): H 8.125 8.125 8.638 -0.513 RESID 98 (T): N 118.623 118.623 117.269 1.354 RESID 98 (T): HA 3.805 3.805 4.112 -0.307 RESID 98 (T): C 175.676 175.676 176.877 -1.201 RESID 98 (T): CA 70.162 70.162 67.614 2.548 RESID 98 (T): CB 69.317 69.317 68.678 0.639 RESID 98 (T): H 8.038 8.038 7.703 0.335 RESID 99 (V): N 120.683 120.683 121.459 -0.776 RESID 99 (V): HA 3.541 3.541 3.691 -0.150 RESID 99 (V): C 177.456 177.456 177.496 -0.040 RESID 99 (V): CA 67.924 67.924 66.977 0.947 RESID 99 (V): CB 31.566 31.566 31.454 0.112 RESID 99 (V): H 8.724 8.724 8.630 0.094 RESID 100 (E): N 120.914 120.914 119.974 0.940 RESID 100 (E): HA 4.014 4.014 4.165 -0.151 RESID 100 (E): C 179.857 179.857 178.704 1.153 RESID 100 (E): CA 60.220 60.220 59.521 0.699 RESID 100 (E): CB 29.208 29.208 29.485 -0.277 RESID 100 (E): H 8.324 8.324 8.429 -0.105 RESID 101 (R): N 118.451 118.451 117.560 0.891 RESID 101 (R): HA 3.873 3.873 4.252 -0.379 RESID 101 (R): C 178.078 178.078 178.233 -0.155 RESID 101 (R): CA 59.978 59.978 58.689 1.289 RESID 101 (R): CB 29.946 29.946 29.975 -0.029 RESID 101 (R): H 8.197 8.197 8.269 -0.072 RESID 102 (Y): N 119.888 119.888 124.207 -4.319 RESID 102 (Y): HA 4.475 4.475 4.471 0.004 RESID 102 (Y): C 180.056 180.056 178.092 1.964 RESID 102 (Y): CA 61.526 61.526 61.363 0.163 RESID 102 (Y): CB 37.516 37.516 38.634 -1.118 RESID 102 (Y): H 8.180 8.180 8.216 -0.036 RESID 103 (L): N 122.091 122.091 117.694 4.397 RESID 103 (L): HA 3.831 3.831 3.905 -0.074 RESID 103 (L): C 178.973 178.973 177.593 1.380 RESID 103 (L): CA 57.425 57.425 56.960 0.465 RESID 103 (L): CB 41.622 41.622 41.306 0.316 RESID 103 (L): H 9.050 9.050 8.512 0.538 RESID 104 (R): N 116.388 116.388 119.803 -3.415 RESID 104 (R): HA 4.376 4.376 4.410 -0.034 RESID 104 (R): C 176.877 176.877 177.101 -0.224 RESID 104 (R): CA 56.572 56.572 56.118 0.454 RESID 104 (R): CB 30.478 30.478 31.364 -0.886 RESID 104 (R): H 7.888 7.888 7.715 0.173 RESID 105 (G): N 107.432 107.432 108.927 -1.495 RESID 105 (G): C 174.796 174.796 174.606 0.190 RESID 105 (G): CA 45.332 45.332 44.818 0.514 RESID 105 (G): H 7.688 7.688 7.916 -0.228 RESID 106 (D): N 121.505 121.505 121.562 -0.057 RESID 106 (D): HA 4.381 4.381 4.716 -0.335 RESID 106 (D): C 175.595 175.595 176.613 -1.018 RESID 106 (D): CA 55.037 55.037 54.126 0.911 RESID 106 (D): CB 40.571 40.571 41.839 -1.268 RESID 106 (D): H 7.878 7.878 7.957 -0.079 RESID 107 (E): N 119.581 119.581 118.994 0.587 RESID 107 (E): HA 4.382 4.382 4.459 -0.077 RESID 107 (E): C 177.123 177.123 175.540 1.583 RESID 107 (E): CA 56.475 56.475 56.810 -0.335 RESID 107 (E): CB 30.522 30.522 30.412 0.110 RESID 107 (E): H 8.394 8.394 8.406 -0.012 RESID 108 (F): N 126.975 126.975 121.811 5.164 RESID 108 (F): HA 4.622 4.622 4.823 -0.201 RESID 108 (F): C 176.186 176.186 175.295 0.891 RESID 108 (F): CA 57.230 57.230 57.425 -0.195 RESID 108 (F): CB 40.244 40.244 40.613 -0.369 RESID 108 (F): H 9.373 9.373 8.683 0.690 RESID 109 (S): N 121.198 121.198 119.105 2.093 RESID 109 (S): HA 4.582 4.582 4.767 -0.185 RESID 109 (S): C 175.060 175.060 173.471 1.589 RESID 109 (S): CA 58.928 58.928 57.856 1.072 RESID 109 (S): CB 64.213 64.213 65.468 -1.255 RESID 109 (S): H 8.694 8.694 8.421 0.273 RESID 110 (F): N 121.734 121.734 120.425 1.309 RESID 110 (F): HA 4.187 4.187 4.605 -0.418 RESID 110 (F): C 172.930 172.930 173.908 -0.978 RESID 110 (F): CA 57.749 57.749 56.402 1.347 RESID 110 (F): CB 38.497 38.497 38.705 -0.208 RESID 110 (F): H 8.965 8.965 8.786 0.179 RESID 111 (P): HA 3.349 3.349 3.615 -0.266 RESID 111 (P): CA 61.072 61.072 61.351 -0.279 RESID 112 (P): HA 4.318 4.318 4.235 0.083 RESID 112 (P): C 177.703 177.703 178.042 -0.339 RESID 112 (P): CA 63.589 63.589 64.071 -0.482 RESID 112 (P): CB 31.758 31.758 31.326 0.432 RESID 113 (G): N 110.960 110.960 110.863 0.097 RESID 113 (G): C 174.074 174.074 175.018 -0.944 RESID 113 (G): CA 45.160 45.160 45.027 0.133 RESID 113 (G): H 8.682 8.682 8.327 0.355 RESID 114 (F): N 120.992 120.992 121.109 -0.117 RESID 114 (F): HA 4.310 4.310 4.303 0.007 RESID 114 (F): C 174.567 174.567 176.672 -2.105 RESID 114 (F): CA 59.324 59.324 60.357 -1.033 RESID 114 (F): CB 40.149 40.149 39.646 0.503 RESID 114 (F): H 7.771 7.771 7.888 -0.117 N HA C CA CB H RESID 43 (M): 1.714 0.174 0.191 -0.572 0.152 0.890 RESID 44 (G): 1.328 ----- -1.002 -0.865 ----- -0.145 RESID 45 (P): ----- -0.106 1.265 -0.233 -0.064 ----- RESID 46 (Q): 2.123 -0.256 2.283 0.777 -2.851 0.529 RESID 47 (G): -1.535 ----- 1.243 0.084 ----- -0.094 RESID 48 (S): 2.229 -0.626 2.273 0.411 -1.363 -0.515 RESID 49 (T): 1.036 -0.177 2.361 0.250 0.137 -0.095 RESID 50 (Q): 1.873 -0.109 1.771 1.059 -0.374 0.096 RESID 51 (N): -1.102 0.084 0.924 0.058 1.460 0.107 RESID 52 (A): -2.517 -0.552 1.992 1.238 -1.357 0.028 RESID 53 (L): 1.496 -0.678 0.943 1.319 0.243 -0.009 RESID 54 (R): 0.874 -0.012 0.148 0.030 0.154 -0.137 RESID 55 (R): 2.555 0.057 0.405 0.135 0.437 -0.197 RESID 56 (T): 1.219 -0.131 0.090 1.442 -0.241 0.421 RESID 57 (G): 2.074 ----- -0.340 0.024 ----- 0.058 RESID 58 (R): 0.249 0.364 0.861 -0.256 2.349 -0.195 RESID 59 (V): -0.237 -0.281 0.628 1.972 -0.902 0.540 RESID 60 (N): 0.271 0.034 0.553 0.110 0.427 0.017 RESID 61 (G): 2.338 ----- -0.103 0.974 ----- -0.049 RESID 62 (G): -0.586 ----- 0.566 0.786 ----- 0.258 RESID 63 (H): 3.293 -0.228 0.095 0.902 -1.471 0.320 RESID 64 (P): ----- -0.143 -0.018 0.161 -0.523 ----- RESID 65 (V): 5.660 -0.316 0.798 3.068 -1.177 0.480 RESID 66 (T): 6.290 0.124 0.258 -0.973 -0.247 -0.404 RESID 67 (T): -0.092 -0.006 -0.227 -0.240 -0.276 0.436 RESID 68 (Q): 1.070 0.045 0.913 0.958 0.062 -0.485 RESID 69 (M): 0.689 -0.192 -1.001 0.808 2.595 0.005 RESID 70 (V): -1.080 -0.115 0.137 -0.532 0.529 -0.208 RESID 71 (E): 0.501 0.003 -0.148 -0.007 0.639 0.304 RESID 72 (T): -0.883 -0.096 0.093 0.319 -0.048 0.118 RESID 73 (V): -1.894 -0.143 -0.557 -0.793 -0.335 -0.305 RESID 74 (Q): 0.927 -0.113 -0.419 -0.005 1.031 0.539 RESID 75 (N): -4.200 -0.048 -1.541 -0.359 0.399 -0.753 RESID 76 (L): 1.127 0.048 -1.025 -1.015 0.951 -0.509 RESID 77 (A): 3.967 0.120 -0.770 0.629 -1.054 0.076 RESID 78 (P): ----- 0.015 0.341 0.582 0.218 ----- RESID 79 (N): -4.185 0.032 0.326 -0.191 -1.172 -0.203 RESID 80 (L): 0.674 -0.006 0.197 0.469 -1.175 -0.090 RESID 81 (H): 2.216 -0.028 1.710 0.255 0.373 0.353 RESID 82 (P): ----- -0.296 0.226 0.927 -0.199 ----- RESID 83 (E): 1.337 0.214 2.862 -0.031 -0.076 3.644 RESID 84 (Q): -2.814 0.080 1.267 0.261 2.126 0.095 RESID 85 (I): 0.183 -0.302 -0.626 1.075 0.277 -0.117 RESID 86 (R): 0.010 -0.156 -1.370 1.272 0.448 1.309 RESID 87 (Y): -3.182 -0.234 -0.741 0.409 0.460 -0.502 RESID 88 (S): -5.514 0.189 1.166 -1.008 -0.036 -0.805 RESID 89 (L): -2.727 0.078 0.285 -0.621 1.550 -0.189 RESID 90 (E): 0.640 -0.162 -1.545 -0.438 0.522 0.468 RESID 91 (N): -1.176 0.185 -0.435 -0.186 1.776 -0.450 RESID 92 (T): 0.263 -0.078 0.405 -1.284 0.000 1.048 RESID 93 (G): 0.469 ----- 0.599 0.730 ----- 0.386 RESID 94 (S): -3.546 0.050 -0.563 -0.387 -1.816 0.827 RESID 95 (V): 3.841 -0.303 -0.761 0.534 0.879 0.056 RESID 96 (E): -1.645 -0.179 0.675 0.923 0.332 0.027 RESID 97 (E): 0.680 -0.013 0.105 -0.110 0.803 -0.513 RESID 98 (T): 1.354 -0.307 -1.201 2.548 0.639 0.335 RESID 99 (V): -0.776 -0.150 -0.040 0.947 0.112 0.094 RESID 100 (E): 0.940 -0.151 1.153 0.699 -0.277 -0.105 RESID 101 (R): 0.891 -0.379 -0.155 1.289 -0.029 -0.072 RESID 102 (Y): -4.319 0.004 1.964 0.163 -1.118 -0.036 RESID 103 (L): 4.397 -0.074 1.380 0.465 0.316 0.538 RESID 104 (R): -3.415 -0.034 -0.224 0.454 -0.886 0.173 RESID 105 (G): -1.495 ----- 0.190 0.514 ----- -0.228 RESID 106 (D): -0.057 -0.335 -1.018 0.911 -1.268 -0.079 RESID 107 (E): 0.587 -0.077 1.583 -0.335 0.110 -0.012 RESID 108 (F): 5.164 -0.201 0.891 -0.195 -0.369 0.690 RESID 109 (S): 2.093 -0.185 1.589 1.072 -1.255 0.273 RESID 110 (F): 1.309 -0.418 -0.978 1.347 -0.208 0.179 RESID 111 (P): ----- -0.266 ----- -0.279 ----- ----- RESID 112 (P): ----- 0.083 -0.339 -0.482 0.432 ----- RESID 113 (G): 0.097 ----- -0.944 0.133 ----- 0.355 RESID 114 (F): -0.117 0.007 -2.105 -1.033 0.503 -0.117 DATA CS_STAT_INFO N RMS: 2.392 ppm Count: 66 Average Difference: -0.348 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 81 Average Difference: 0.064 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 72 Average Difference: -0.265 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 73 Average Difference: -0.286 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 64 Average Difference: -0.058 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 66 Average Difference: -0.128 +/- 0.598 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 5.000 -0.643 RESID 42 (A): C 177.825 177.825 177.823 0.002 RESID 42 (A): CA 52.674 52.674 52.461 0.214 RESID 42 (A): CB 19.452 19.452 20.456 -1.004 RESID 43 (M): N 119.667 119.667 120.906 -1.239 RESID 43 (M): HA 4.549 4.549 4.421 0.128 RESID 43 (M): C 176.478 176.478 177.007 -0.529 RESID 43 (M): CA 55.344 55.344 56.178 -0.834 RESID 43 (M): CB 33.129 33.129 32.468 0.661 RESID 43 (M): H 8.507 8.507 8.684 -0.177 RESID 44 (G): N 110.244 110.244 108.466 1.778 RESID 44 (G): C 172.009 172.009 172.662 -0.653 RESID 44 (G): CA 44.642 44.642 44.342 0.300 RESID 44 (G): H 8.251 8.251 8.227 0.024 RESID 45 (P): HA 4.433 4.433 4.503 -0.070 RESID 45 (P): C 177.510 177.510 176.121 1.389 RESID 45 (P): CA 63.405 63.405 62.853 0.552 RESID 45 (P): CB 32.106 32.106 32.502 -0.396 RESID 46 (Q): N 120.607 120.607 119.611 0.996 RESID 46 (Q): HA 4.346 4.346 4.377 -0.031 RESID 46 (Q): C 176.687 176.687 176.239 0.448 RESID 46 (Q): CA 56.056 56.056 55.114 0.942 RESID 46 (Q): CB 29.423 29.423 29.007 0.416 RESID 46 (Q): H 8.628 8.628 8.308 0.320 RESID 47 (G): N 110.011 110.011 110.850 -0.839 RESID 47 (G): C 174.308 174.308 174.646 -0.338 RESID 47 (G): CA 45.434 45.434 45.217 0.217 RESID 47 (G): H 8.411 8.411 8.458 -0.047 RESID 48 (S): N 115.646 115.646 117.843 -2.197 RESID 48 (S): HA 4.542 4.542 4.263 0.279 RESID 48 (S): C 175.288 175.288 174.813 0.475 RESID 48 (S): CA 58.437 58.437 58.785 -0.348 RESID 48 (S): CB 63.965 63.965 63.868 0.097 RESID 48 (S): H 8.284 8.284 8.447 -0.163 RESID 49 (T): N 115.928 115.928 115.743 0.185 RESID 49 (T): HA 4.343 4.343 4.520 -0.177 RESID 49 (T): C 174.948 174.948 172.410 2.538 RESID 49 (T): CA 62.294 62.294 61.528 0.766 RESID 49 (T): CB 69.614 69.614 69.708 -0.094 RESID 49 (T): H 8.282 8.282 8.440 -0.158 RESID 50 (Q): N 122.155 122.155 123.712 -1.557 RESID 50 (Q): HA 4.387 4.387 4.533 -0.146 RESID 50 (Q): C 176.071 176.071 174.307 1.764 RESID 50 (Q): CA 56.390 56.390 55.800 0.590 RESID 50 (Q): CB 29.226 29.226 30.351 -1.125 RESID 50 (Q): H 8.401 8.401 8.310 0.091 RESID 51 (N): N 119.604 119.604 122.025 -2.421 RESID 51 (N): HA 4.638 4.638 4.693 -0.055 RESID 51 (N): C 175.275 175.275 175.921 -0.646 RESID 51 (N): CA 53.650 53.650 53.672 -0.022 RESID 51 (N): CB 38.857 38.857 38.767 0.090 RESID 51 (N): H 8.395 8.395 8.655 -0.260 RESID 52 (A): N 124.054 124.054 120.863 3.191 RESID 52 (A): HA 4.262 4.262 4.433 -0.171 RESID 52 (A): C 177.915 177.915 175.133 2.782 RESID 52 (A): CA 53.091 53.091 51.714 1.377 RESID 52 (A): CB 19.174 19.174 20.107 -0.933 RESID 52 (A): H 8.227 8.227 7.787 0.440 RESID 53 (L): N 120.325 120.325 118.828 1.497 RESID 53 (L): HA 4.292 4.292 4.651 -0.359 RESID 53 (L): C 177.531 177.531 175.500 2.031 RESID 53 (L): CA 55.443 55.443 54.630 0.813 RESID 53 (L): CB 42.207 42.207 44.160 -1.953 RESID 53 (L): H 8.097 8.097 8.134 -0.037 RESID 54 (R): N 121.409 121.409 121.394 0.015 RESID 54 (R): HA 4.333 4.333 4.589 -0.256 RESID 54 (R): C 176.332 176.332 175.395 0.937 RESID 54 (R): CA 56.187 56.187 55.926 0.261 RESID 54 (R): CB 30.736 30.736 30.821 -0.085 RESID 54 (R): H 8.155 8.155 8.294 -0.139 RESID 55 (R): N 122.380 122.380 122.279 0.101 RESID 55 (R): HA 4.418 4.418 4.572 -0.154 RESID 55 (R): C 176.563 176.563 175.101 1.462 RESID 55 (R): CA 56.289 56.289 55.811 0.478 RESID 55 (R): CB 30.838 30.838 29.365 1.473 RESID 55 (R): H 8.389 8.389 8.562 -0.173 RESID 56 (T): N 114.693 114.693 114.961 -0.268 RESID 56 (T): HA 4.372 4.372 4.566 -0.194 RESID 56 (T): C 175.062 175.062 174.027 1.035 RESID 56 (T): CA 61.926 61.926 61.488 0.438 RESID 56 (T): CB 70.016 70.016 69.845 0.171 RESID 56 (T): H 8.204 8.204 7.988 0.216 RESID 57 (G): N 111.042 111.042 110.565 0.477 RESID 57 (G): C 173.868 173.868 173.225 0.643 RESID 57 (G): CA 45.291 45.291 45.085 0.206 RESID 57 (G): H 8.424 8.424 8.606 -0.182 RESID 58 (R): N 120.824 120.824 120.024 0.800 RESID 58 (R): HA 4.386 4.386 4.563 -0.177 RESID 58 (R): C 176.522 176.522 177.397 -0.875 RESID 58 (R): CA 56.111 56.111 54.754 1.357 RESID 58 (R): CB 31.074 31.074 31.279 -0.205 RESID 58 (R): H 8.232 8.232 8.333 -0.101 RESID 59 (V): N 121.437 121.437 120.549 0.888 RESID 59 (V): HA 4.120 4.120 3.868 0.252 RESID 59 (V): C 176.022 176.022 176.312 -0.290 RESID 59 (V): CA 62.413 62.413 64.109 -1.696 RESID 59 (V): CB 32.815 32.815 31.594 1.221 RESID 59 (V): H 8.307 8.307 8.356 -0.049 RESID 60 (N): N 122.487 122.487 117.446 5.041 RESID 60 (N): HA 4.737 4.737 4.731 0.006 RESID 60 (N): C 175.521 175.521 174.936 0.585 RESID 60 (N): CA 53.375 53.375 53.499 -0.124 RESID 60 (N): CB 39.098 39.098 39.296 -0.198 RESID 60 (N): H 8.593 8.593 7.786 0.807 RESID 61 (G): N 109.681 109.681 106.119 3.562 RESID 61 (G): C 174.361 174.361 173.492 0.869 RESID 61 (G): CA 45.499 45.499 43.905 1.594 RESID 61 (G): H 8.407 8.407 8.528 -0.121 RESID 62 (G): N 108.197 108.197 108.081 0.116 RESID 62 (G): C 173.866 173.866 173.119 0.747 RESID 62 (G): CA 45.112 45.112 45.575 -0.463 RESID 62 (G): H 8.209 8.209 7.920 0.289 RESID 63 (H): N 121.370 121.370 120.877 0.493 RESID 63 (H): HA 4.799 4.799 5.013 -0.214 RESID 63 (H): C 173.562 173.562 173.443 0.119 RESID 63 (H): CA 54.846 54.846 53.971 0.875 RESID 63 (H): CB 30.172 30.172 31.937 -1.765 RESID 63 (H): H 8.587 8.587 8.506 0.081 RESID 64 (P): HA 4.461 4.461 4.556 -0.095 RESID 64 (P): C 176.406 176.406 176.145 0.261 RESID 64 (P): CA 63.088 63.088 62.941 0.147 RESID 64 (P): CB 32.003 32.003 32.373 -0.370 RESID 65 (V): N 122.214 122.214 116.757 5.457 RESID 65 (V): HA 4.354 4.354 4.739 -0.385 RESID 65 (V): C 176.217 176.217 175.304 0.913 RESID 65 (V): CA 62.233 62.233 59.578 2.655 RESID 65 (V): CB 34.354 34.354 35.065 -0.711 RESID 65 (V): H 8.436 8.436 8.182 0.254 RESID 66 (T): N 118.215 118.215 114.594 3.621 RESID 66 (T): HA 4.844 4.844 4.670 0.174 RESID 66 (T): C 175.632 175.632 175.153 0.479 RESID 66 (T): CA 59.250 59.250 59.969 -0.719 RESID 66 (T): CB 71.632 71.632 71.583 0.049 RESID 66 (T): H 7.765 7.765 8.199 -0.434 RESID 67 (T): N 116.809 116.809 117.155 -0.346 RESID 67 (T): HA 3.846 3.846 3.912 -0.066 RESID 67 (T): C 176.323 176.323 176.290 0.033 RESID 67 (T): CA 66.206 66.206 66.203 0.003 RESID 67 (T): CB 68.417 68.417 68.733 -0.315 RESID 67 (T): H 8.901 8.901 8.471 0.430 RESID 68 (Q): N 120.255 120.255 119.580 0.675 RESID 68 (Q): HA 4.083 4.083 4.254 -0.171 RESID 68 (Q): C 179.056 179.056 178.170 0.886 RESID 68 (Q): CA 59.654 59.654 58.661 0.993 RESID 68 (Q): CB 27.931 27.931 27.893 0.038 RESID 68 (Q): H 8.290 8.290 8.816 -0.526 RESID 69 (M): N 120.434 120.434 119.223 1.211 RESID 69 (M): HA 3.918 3.918 4.185 -0.267 RESID 69 (M): C 177.390 177.390 178.152 -0.762 RESID 69 (M): CA 59.757 59.757 59.155 0.602 RESID 69 (M): CB 35.178 35.178 32.267 2.911 RESID 69 (M): H 7.718 7.718 7.857 -0.139 RESID 70 (V): N 118.137 118.137 119.109 -0.972 RESID 70 (V): HA 3.334 3.334 3.623 -0.289 RESID 70 (V): C 177.985 177.985 178.288 -0.303 RESID 70 (V): CA 66.374 66.374 66.337 0.037 RESID 70 (V): CB 31.689 31.689 30.771 0.918 RESID 70 (V): H 7.322 7.322 7.357 -0.035 RESID 71 (E): N 118.717 118.717 119.011 -0.294 RESID 71 (E): HA 3.932 3.932 3.910 0.022 RESID 71 (E): C 178.984 178.984 178.957 0.027 RESID 71 (E): CA 59.328 59.328 59.562 -0.234 RESID 71 (E): CB 29.582 29.582 28.755 0.827 RESID 71 (E): H 8.446 8.446 8.541 -0.095 RESID 72 (T): N 116.413 116.413 117.862 -1.449 RESID 72 (T): HA 3.885 3.885 3.925 -0.040 RESID 72 (T): C 176.837 176.837 176.558 0.279 RESID 72 (T): CA 66.924 66.924 67.201 -0.277 RESID 72 (T): CB 68.594 68.594 68.537 0.057 RESID 72 (T): H 8.055 8.055 7.826 0.229 RESID 73 (V): N 119.440 119.440 121.447 -2.007 RESID 73 (V): HA 3.361 3.361 3.413 -0.052 RESID 73 (V): C 177.119 177.119 177.660 -0.541 RESID 73 (V): CA 66.473 66.473 66.871 -0.397 RESID 73 (V): CB 30.913 30.913 31.489 -0.576 RESID 73 (V): H 7.521 7.521 7.844 -0.323 RESID 74 (Q): N 120.105 120.105 118.770 1.335 RESID 74 (Q): HA 3.641 3.641 3.945 -0.304 RESID 74 (Q): C 177.761 177.761 178.365 -0.604 RESID 74 (Q): CA 58.724 58.724 58.646 0.078 RESID 74 (Q): CB 29.297 29.297 28.325 0.972 RESID 74 (Q): H 8.884 8.884 8.339 0.545 RESID 75 (N): N 113.460 113.460 117.808 -4.348 RESID 75 (N): HA 4.362 4.362 4.435 -0.073 RESID 75 (N): C 176.122 176.122 177.574 -1.452 RESID 75 (N): CA 55.491 55.491 55.789 -0.298 RESID 75 (N): CB 38.972 38.972 38.518 0.454 RESID 75 (N): H 7.472 7.472 8.182 -0.710 RESID 76 (L): N 118.225 118.225 116.657 1.568 RESID 76 (L): HA 4.307 4.307 4.380 -0.073 RESID 76 (L): C 175.358 175.358 176.278 -0.920 RESID 76 (L): CA 55.378 55.378 55.929 -0.551 RESID 76 (L): CB 43.436 43.436 42.623 0.813 RESID 76 (L): H 7.130 7.130 7.553 -0.423 RESID 77 (A): N 122.753 122.753 119.396 3.357 RESID 77 (A): HA 4.446 4.446 4.577 -0.131 RESID 77 (A): C 173.976 173.976 175.045 -1.069 RESID 77 (A): CA 49.422 49.422 48.889 0.533 RESID 77 (A): CB 17.383 17.383 18.816 -1.433 RESID 77 (A): H 7.784 7.784 7.813 -0.029 RESID 78 (P): HA 4.386 4.386 4.390 -0.004 RESID 78 (P): C 177.311 177.311 177.124 0.187 RESID 78 (P): CA 64.598 64.598 64.194 0.404 RESID 78 (P): CB 32.141 32.141 31.928 0.213 RESID 79 (N): N 111.571 111.571 115.223 -3.652 RESID 79 (N): HA 4.754 4.754 4.641 0.113 RESID 79 (N): C 175.765 175.765 175.891 -0.126 RESID 79 (N): CA 53.162 53.162 53.621 -0.459 RESID 79 (N): CB 37.882 37.882 39.207 -1.325 RESID 79 (N): H 7.868 7.868 8.158 -0.290 RESID 80 (L): N 119.219 119.219 118.867 0.352 RESID 80 (L): HA 4.368 4.368 4.193 0.175 RESID 80 (L): C 175.715 175.715 176.322 -0.607 RESID 80 (L): CA 53.849 53.849 54.085 -0.236 RESID 80 (L): CB 43.172 43.172 42.613 0.559 RESID 80 (L): H 7.176 7.176 7.324 -0.148 RESID 81 (H): N 123.894 123.894 121.576 2.318 RESID 81 (H): HA 4.742 4.742 4.656 0.086 RESID 81 (H): C 176.185 176.185 174.919 1.266 RESID 81 (H): CA 55.492 55.492 55.143 0.349 RESID 81 (H): CB 33.176 33.176 32.210 0.966 RESID 81 (H): H 9.023 9.023 8.360 0.663 RESID 82 (P): HA 4.013 4.013 4.429 -0.416 RESID 82 (P): C 178.774 178.774 178.174 0.600 RESID 82 (P): CA 66.395 66.395 65.038 1.357 RESID 82 (P): CB 32.035 32.035 32.343 -0.307 RESID 83 (E): N 120.128 120.128 118.767 1.361 RESID 83 (E): HA 4.410 4.410 4.262 0.148 RESID 83 (E): C 181.651 181.651 178.715 2.936 RESID 83 (E): CA 59.229 59.229 58.952 0.277 RESID 83 (E): CB 29.296 29.296 29.873 -0.577 RESID 83 (E): H 11.938 11.938 8.509 3.429 RESID 84 (Q): N 117.052 117.052 118.940 -1.888 RESID 84 (Q): HA 3.981 3.981 3.817 0.164 RESID 84 (Q): C 179.958 179.958 178.653 1.305 RESID 84 (Q): CA 58.950 58.950 58.430 0.520 RESID 84 (Q): CB 30.670 30.670 28.335 2.334 RESID 84 (Q): H 7.467 7.467 7.273 0.194 RESID 85 (I): N 120.448 120.448 120.540 -0.092 RESID 85 (I): HA 3.333 3.333 3.644 -0.311 RESID 85 (I): C 176.960 176.960 177.517 -0.557 RESID 85 (I): CA 66.528 66.528 65.944 0.584 RESID 85 (I): CB 37.812 37.812 37.411 0.401 RESID 85 (I): H 7.750 7.750 7.500 0.250 RESID 86 (R): N 119.593 119.593 119.398 0.195 RESID 86 (R): HA 3.723 3.723 3.916 -0.193 RESID 86 (R): C 177.115 177.115 178.250 -1.135 RESID 86 (R): CA 60.819 60.819 59.466 1.353 RESID 86 (R): CB 30.226 30.226 29.319 0.907 RESID 86 (R): H 8.868 8.868 8.142 0.726 RESID 87 (Y): N 116.869 116.869 119.729 -2.860 RESID 87 (Y): HA 4.500 4.500 4.266 0.234 RESID 87 (Y): C 177.597 177.597 177.732 -0.135 RESID 87 (Y): CA 60.123 60.123 60.413 -0.291 RESID 87 (Y): CB 38.435 38.435 37.905 0.530 RESID 87 (Y): H 7.684 7.684 7.691 -0.007 RESID 88 (S): N 110.655 110.655 115.474 -4.819 RESID 88 (S): HA 4.155 4.155 3.790 0.365 RESID 88 (S): C 177.666 177.666 176.457 1.209 RESID 88 (S): CA 61.207 61.207 62.408 -1.201 RESID 88 (S): CB 62.880 62.880 62.999 -0.119 RESID 88 (S): H 7.510 7.510 8.103 -0.593 RESID 89 (L): N 119.356 119.356 121.752 -2.396 RESID 89 (L): HA 4.193 4.193 4.087 0.106 RESID 89 (L): C 180.057 180.057 179.759 0.298 RESID 89 (L): CA 57.377 57.377 57.876 -0.499 RESID 89 (L): CB 43.345 43.345 41.682 1.663 RESID 89 (L): H 8.522 8.522 8.620 -0.098 RESID 90 (E): N 120.190 120.190 119.349 0.841 RESID 90 (E): HA 4.116 4.116 4.259 -0.143 RESID 90 (E): C 177.812 177.812 179.114 -1.302 RESID 90 (E): CA 59.042 59.042 59.422 -0.380 RESID 90 (E): CB 29.992 29.992 29.380 0.612 RESID 90 (E): H 8.511 8.511 7.988 0.523 RESID 91 (N): N 115.736 115.736 118.274 -2.538 RESID 91 (N): HA 4.686 4.686 4.506 0.180 RESID 91 (N): C 177.109 177.109 178.117 -1.008 RESID 91 (N): CA 55.690 55.690 56.205 -0.515 RESID 91 (N): CB 40.486 40.486 38.769 1.717 RESID 91 (N): H 7.465 7.465 7.815 -0.350 RESID 92 (T): N 110.330 110.330 110.748 -0.418 RESID 92 (T): HA 4.142 4.142 4.234 -0.092 RESID 92 (T): C 176.599 176.599 176.348 0.251 RESID 92 (T): CA 62.581 62.581 64.377 -1.796 RESID 92 (T): CB 70.198 70.198 70.039 0.159 RESID 92 (T): H 9.251 9.251 8.249 1.002 RESID 93 (G): N 112.211 112.211 110.950 1.261 RESID 93 (G): C 174.132 174.132 173.755 0.377 RESID 93 (G): CA 45.671 45.671 45.189 0.482 RESID 93 (G): H 8.682 8.682 8.254 0.428 RESID 94 (S): N 111.808 111.808 115.595 -3.787 RESID 94 (S): HA 4.784 4.784 4.742 0.042 RESID 94 (S): C 173.862 173.862 174.270 -0.408 RESID 94 (S): CA 56.221 56.221 57.437 -1.216 RESID 94 (S): CB 64.454 64.454 66.079 -1.625 RESID 94 (S): H 8.058 8.058 7.323 0.735 RESID 95 (V): N 129.818 129.818 126.606 3.212 RESID 95 (V): HA 3.357 3.357 3.613 -0.256 RESID 95 (V): C 176.909 176.909 177.391 -0.482 RESID 95 (V): CA 66.806 66.806 67.342 -0.536 RESID 95 (V): CB 32.319 32.319 31.530 0.789 RESID 95 (V): H 8.983 8.983 8.873 0.110 RESID 96 (E): N 117.745 117.745 118.515 -0.770 RESID 96 (E): HA 3.824 3.824 3.858 -0.034 RESID 96 (E): C 179.126 179.126 178.450 0.676 RESID 96 (E): CA 60.825 60.825 59.900 0.925 RESID 96 (E): CB 29.009 29.009 28.811 0.198 RESID 96 (E): H 8.673 8.673 8.633 0.040 RESID 97 (E): N 120.049 120.049 120.338 -0.289 RESID 97 (E): HA 4.146 4.146 4.136 0.010 RESID 97 (E): C 178.947 178.947 178.681 0.266 RESID 97 (E): CA 58.941 58.941 59.061 -0.120 RESID 97 (E): CB 29.744 29.744 28.612 1.132 RESID 97 (E): H 8.125 8.125 8.494 -0.369 RESID 98 (T): N 118.623 118.623 116.826 1.797 RESID 98 (T): HA 3.805 3.805 4.100 -0.295 RESID 98 (T): C 175.676 175.676 176.709 -1.033 RESID 98 (T): CA 70.162 70.162 67.199 2.963 RESID 98 (T): CB 69.317 69.317 68.490 0.827 RESID 98 (T): H 8.038 8.038 7.671 0.367 RESID 99 (V): N 120.683 120.683 121.104 -0.421 RESID 99 (V): HA 3.541 3.541 3.818 -0.277 RESID 99 (V): C 177.456 177.456 177.619 -0.163 RESID 99 (V): CA 67.924 67.924 66.432 1.492 RESID 99 (V): CB 31.566 31.566 30.968 0.598 RESID 99 (V): H 8.724 8.724 8.179 0.545 RESID 100 (E): N 120.914 120.914 119.745 1.169 RESID 100 (E): HA 4.014 4.014 4.170 -0.156 RESID 100 (E): C 179.857 179.857 178.868 0.989 RESID 100 (E): CA 60.220 60.220 59.398 0.822 RESID 100 (E): CB 29.208 29.208 29.372 -0.164 RESID 100 (E): H 8.324 8.324 8.274 0.050 RESID 101 (R): N 118.451 118.451 117.759 0.692 RESID 101 (R): HA 3.873 3.873 4.243 -0.370 RESID 101 (R): C 178.078 178.078 177.994 0.084 RESID 101 (R): CA 59.978 59.978 58.878 1.100 RESID 101 (R): CB 29.946 29.946 29.984 -0.038 RESID 101 (R): H 8.197 8.197 8.215 -0.018 RESID 102 (Y): N 119.888 119.888 124.069 -4.181 RESID 102 (Y): HA 4.475 4.475 4.332 0.143 RESID 102 (Y): C 180.056 180.056 177.868 2.188 RESID 102 (Y): CA 61.526 61.526 61.236 0.290 RESID 102 (Y): CB 37.516 37.516 38.405 -0.889 RESID 102 (Y): H 8.180 8.180 8.231 -0.051 RESID 103 (L): N 122.091 122.091 117.863 4.228 RESID 103 (L): HA 3.831 3.831 3.719 0.112 RESID 103 (L): C 178.973 178.973 177.778 1.195 RESID 103 (L): CA 57.425 57.425 57.094 0.330 RESID 103 (L): CB 41.622 41.622 41.294 0.328 RESID 103 (L): H 9.050 9.050 8.098 0.952 RESID 104 (R): N 116.388 116.388 119.654 -3.266 RESID 104 (R): HA 4.376 4.376 4.312 0.064 RESID 104 (R): C 176.877 176.877 177.452 -0.575 RESID 104 (R): CA 56.572 56.572 56.079 0.493 RESID 104 (R): CB 30.478 30.478 31.141 -0.663 RESID 104 (R): H 7.888 7.888 7.549 0.339 RESID 105 (G): N 107.432 107.432 110.292 -2.860 RESID 105 (G): C 174.796 174.796 174.601 0.195 RESID 105 (G): CA 45.332 45.332 45.450 -0.118 RESID 105 (G): H 7.688 7.688 8.087 -0.399 RESID 106 (D): N 121.505 121.505 120.721 0.784 RESID 106 (D): HA 4.381 4.381 4.655 -0.274 RESID 106 (D): C 175.595 175.595 176.335 -0.740 RESID 106 (D): CA 55.037 55.037 54.559 0.478 RESID 106 (D): CB 40.571 40.571 42.367 -1.796 RESID 106 (D): H 7.878 7.878 7.892 -0.014 RESID 107 (E): N 119.581 119.581 118.564 1.017 RESID 107 (E): HA 4.382 4.382 4.481 -0.099 RESID 107 (E): C 177.123 177.123 175.515 1.608 RESID 107 (E): CA 56.475 56.475 56.943 -0.468 RESID 107 (E): CB 30.522 30.522 30.115 0.407 RESID 107 (E): H 8.394 8.394 8.416 -0.022 RESID 108 (F): N 126.975 126.975 123.277 3.698 RESID 108 (F): HA 4.622 4.622 4.872 -0.250 RESID 108 (F): C 176.186 176.186 175.423 0.763 RESID 108 (F): CA 57.230 57.230 57.350 -0.120 RESID 108 (F): CB 40.244 40.244 40.629 -0.385 RESID 108 (F): H 9.373 9.373 8.782 0.591 RESID 109 (S): N 121.198 121.198 118.306 2.892 RESID 109 (S): HA 4.582 4.582 4.845 -0.263 RESID 109 (S): C 175.060 175.060 173.165 1.895 RESID 109 (S): CA 58.928 58.928 57.124 1.804 RESID 109 (S): CB 64.213 64.213 65.185 -0.972 RESID 109 (S): H 8.694 8.694 8.515 0.179 RESID 110 (F): N 121.734 121.734 119.807 1.927 RESID 110 (F): HA 4.187 4.187 4.635 -0.448 RESID 110 (F): C 172.930 172.930 173.691 -0.761 RESID 110 (F): CA 57.749 57.749 56.278 1.471 RESID 110 (F): CB 38.497 38.497 39.493 -0.996 RESID 110 (F): H 8.965 8.965 8.670 0.295 RESID 111 (P): HA 3.349 3.349 4.132 -0.783 RESID 111 (P): CA 61.072 61.072 61.416 -0.344 RESID 112 (P): HA 4.318 4.318 4.296 0.022 RESID 112 (P): C 177.703 177.703 178.387 -0.684 RESID 112 (P): CA 63.589 63.589 63.109 0.480 RESID 112 (P): CB 31.758 31.758 31.915 -0.157 RESID 113 (G): N 110.960 110.960 109.643 1.317 RESID 113 (G): C 174.074 174.074 175.003 -0.929 RESID 113 (G): CA 45.160 45.160 45.075 0.085 RESID 113 (G): H 8.682 8.682 8.744 -0.062 RESID 114 (F): N 120.992 120.992 121.226 -0.234 RESID 114 (F): HA 4.310 4.310 4.350 -0.040 RESID 114 (F): C 174.567 174.567 176.805 -2.238 RESID 114 (F): CA 59.324 59.324 60.050 -0.726 RESID 114 (F): CB 40.149 40.149 39.677 0.472 RESID 114 (F): H 7.771 7.771 7.740 0.031 N HA C CA CB H RESID 43 (M): -1.239 0.128 -0.529 -0.834 0.661 -0.177 RESID 44 (G): 1.778 ----- -0.653 0.300 ----- 0.024 RESID 45 (P): ----- -0.070 1.389 0.552 -0.396 ----- RESID 46 (Q): 0.996 -0.031 0.448 0.942 0.416 0.320 RESID 47 (G): -0.839 ----- -0.338 0.217 ----- -0.047 RESID 48 (S): -2.197 0.279 0.475 -0.348 0.097 -0.163 RESID 49 (T): 0.185 -0.177 2.538 0.766 -0.094 -0.158 RESID 50 (Q): -1.557 -0.146 1.764 0.590 -1.125 0.091 RESID 51 (N): -2.421 -0.055 -0.646 -0.022 0.090 -0.260 RESID 52 (A): 3.191 -0.171 2.782 1.377 -0.933 0.440 RESID 53 (L): 1.497 -0.359 2.031 0.813 -1.953 -0.037 RESID 54 (R): 0.015 -0.256 0.937 0.261 -0.085 -0.139 RESID 55 (R): 0.101 -0.154 1.462 0.478 1.473 -0.173 RESID 56 (T): -0.268 -0.194 1.035 0.438 0.171 0.216 RESID 57 (G): 0.477 ----- 0.643 0.206 ----- -0.182 RESID 58 (R): 0.800 -0.177 -0.875 1.357 -0.205 -0.101 RESID 59 (V): 0.888 0.252 -0.290 -1.696 1.221 -0.049 RESID 60 (N): 5.041 0.006 0.585 -0.124 -0.198 0.807 RESID 61 (G): 3.562 ----- 0.869 1.594 ----- -0.121 RESID 62 (G): 0.116 ----- 0.747 -0.463 ----- 0.289 RESID 63 (H): 0.493 -0.214 0.119 0.875 -1.765 0.081 RESID 64 (P): ----- -0.095 0.261 0.147 -0.370 ----- RESID 65 (V): 5.457 -0.385 0.913 2.655 -0.711 0.254 RESID 66 (T): 3.621 0.174 0.479 -0.719 0.049 -0.434 RESID 67 (T): -0.346 -0.066 0.033 0.003 -0.315 0.430 RESID 68 (Q): 0.675 -0.171 0.886 0.993 0.038 -0.526 RESID 69 (M): 1.211 -0.267 -0.762 0.602 2.911 -0.139 RESID 70 (V): -0.972 -0.289 -0.303 0.037 0.918 -0.035 RESID 71 (E): -0.294 0.022 0.027 -0.234 0.827 -0.095 RESID 72 (T): -1.449 -0.040 0.279 -0.277 0.057 0.229 RESID 73 (V): -2.007 -0.052 -0.541 -0.397 -0.576 -0.323 RESID 74 (Q): 1.335 -0.304 -0.604 0.078 0.972 0.545 RESID 75 (N): -4.348 -0.073 -1.452 -0.298 0.454 -0.710 RESID 76 (L): 1.568 -0.073 -0.920 -0.551 0.813 -0.423 RESID 77 (A): 3.357 -0.131 -1.069 0.533 -1.433 -0.029 RESID 78 (P): ----- -0.004 0.187 0.404 0.213 ----- RESID 79 (N): -3.652 0.113 -0.126 -0.459 -1.325 -0.290 RESID 80 (L): 0.352 0.175 -0.607 -0.236 0.559 -0.148 RESID 81 (H): 2.318 0.086 1.266 0.349 0.966 0.663 RESID 82 (P): ----- -0.416 0.600 1.357 -0.307 ----- RESID 83 (E): 1.361 0.148 2.936 0.277 -0.577 3.429 RESID 84 (Q): -1.888 0.164 1.305 0.520 2.334 0.194 RESID 85 (I): -0.092 -0.311 -0.557 0.584 0.401 0.250 RESID 86 (R): 0.195 -0.193 -1.135 1.353 0.907 0.726 RESID 87 (Y): -2.860 0.234 -0.135 -0.291 0.530 -0.007 RESID 88 (S): -4.819 0.365 1.209 -1.201 -0.119 -0.593 RESID 89 (L): -2.396 0.106 0.298 -0.499 1.663 -0.098 RESID 90 (E): 0.841 -0.143 -1.302 -0.380 0.612 0.523 RESID 91 (N): -2.538 0.180 -1.008 -0.515 1.717 -0.350 RESID 92 (T): -0.418 -0.092 0.251 -1.796 0.159 1.002 RESID 93 (G): 1.261 ----- 0.377 0.482 ----- 0.428 RESID 94 (S): -3.787 0.042 -0.408 -1.216 -1.625 0.735 RESID 95 (V): 3.212 -0.256 -0.482 -0.536 0.789 0.110 RESID 96 (E): -0.770 -0.034 0.676 0.925 0.198 0.040 RESID 97 (E): -0.289 0.010 0.266 -0.120 1.132 -0.369 RESID 98 (T): 1.797 -0.295 -1.033 2.963 0.827 0.367 RESID 99 (V): -0.421 -0.277 -0.163 1.492 0.598 0.545 RESID 100 (E): 1.169 -0.156 0.989 0.822 -0.164 0.050 RESID 101 (R): 0.692 -0.370 0.084 1.100 -0.038 -0.018 RESID 102 (Y): -4.181 0.143 2.188 0.290 -0.889 -0.051 RESID 103 (L): 4.228 0.112 1.195 0.330 0.328 0.952 RESID 104 (R): -3.266 0.064 -0.575 0.493 -0.663 0.339 RESID 105 (G): -2.860 ----- 0.195 -0.118 ----- -0.399 RESID 106 (D): 0.784 -0.274 -0.740 0.478 -1.796 -0.014 RESID 107 (E): 1.017 -0.099 1.608 -0.468 0.407 -0.022 RESID 108 (F): 3.698 -0.250 0.763 -0.120 -0.385 0.591 RESID 109 (S): 2.892 -0.263 1.895 1.804 -0.972 0.179 RESID 110 (F): 1.927 -0.448 -0.761 1.471 -0.996 0.295 RESID 111 (P): ----- -0.783 ----- -0.344 ----- ----- RESID 112 (P): ----- 0.022 -0.684 0.480 -0.157 ----- RESID 113 (G): 1.317 ----- -0.929 0.085 ----- -0.062 RESID 114 (F): -0.234 -0.040 -2.238 -0.726 0.472 0.031 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 66 Average Difference: -0.197 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 81 Average Difference: 0.069 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 72 Average Difference: -0.238 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 73 Average Difference: -0.262 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 64 Average Difference: -0.075 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 66 Average Difference: -0.128 +/- 0.552 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.966 -0.609 RESID 42 (A): C 177.825 177.825 177.767 0.058 RESID 42 (A): CA 52.674 52.674 52.974 -0.300 RESID 42 (A): CB 19.452 19.452 19.374 0.078 RESID 43 (M): N 119.667 119.667 120.901 -1.234 RESID 43 (M): HA 4.549 4.549 4.802 -0.253 RESID 43 (M): C 176.478 176.478 176.167 0.311 RESID 43 (M): CA 55.344 55.344 54.884 0.460 RESID 43 (M): CB 33.129 33.129 34.110 -0.981 RESID 43 (M): H 8.507 8.507 8.305 0.202 RESID 44 (G): N 110.244 110.244 109.204 1.040 RESID 44 (G): C 172.009 172.009 173.209 -1.200 RESID 44 (G): CA 44.642 44.642 44.259 0.383 RESID 44 (G): H 8.251 8.251 8.415 -0.164 RESID 45 (P): HA 4.433 4.433 4.581 -0.148 RESID 45 (P): C 177.510 177.510 176.291 1.219 RESID 45 (P): CA 63.405 63.405 62.887 0.518 RESID 45 (P): CB 32.106 32.106 33.145 -1.039 RESID 46 (Q): N 120.607 120.607 118.185 2.422 RESID 46 (Q): HA 4.346 4.346 4.582 -0.236 RESID 46 (Q): C 176.687 176.687 176.251 0.436 RESID 46 (Q): CA 56.056 56.056 56.176 -0.120 RESID 46 (Q): CB 29.423 29.423 30.052 -0.628 RESID 46 (Q): H 8.628 8.628 8.922 -0.294 RESID 47 (G): N 110.011 110.011 108.168 1.843 RESID 47 (G): C 174.308 174.308 173.188 1.120 RESID 47 (G): CA 45.434 45.434 44.652 0.782 RESID 47 (G): H 8.411 8.411 7.680 0.731 RESID 48 (S): N 115.646 115.646 115.368 0.278 RESID 48 (S): HA 4.542 4.542 4.534 0.008 RESID 48 (S): C 175.288 175.288 173.779 1.509 RESID 48 (S): CA 58.437 58.437 58.294 0.143 RESID 48 (S): CB 63.965 63.965 63.881 0.084 RESID 48 (S): H 8.284 8.284 8.282 0.002 RESID 49 (T): N 115.928 115.928 117.586 -1.658 RESID 49 (T): HA 4.343 4.343 4.281 0.062 RESID 49 (T): C 174.948 174.948 173.400 1.548 RESID 49 (T): CA 62.294 62.294 63.145 -0.851 RESID 49 (T): CB 69.614 69.614 69.030 0.584 RESID 49 (T): H 8.282 8.282 7.666 0.616 RESID 50 (Q): N 122.155 122.155 123.442 -1.287 RESID 50 (Q): HA 4.387 4.387 4.527 -0.140 RESID 50 (Q): C 176.071 176.071 174.177 1.894 RESID 50 (Q): CA 56.390 56.390 55.646 0.744 RESID 50 (Q): CB 29.226 29.226 30.049 -0.823 RESID 50 (Q): H 8.401 8.401 8.130 0.271 RESID 51 (N): N 119.604 119.604 116.307 3.297 RESID 51 (N): HA 4.638 4.638 4.738 -0.100 RESID 51 (N): C 175.275 175.275 175.593 -0.318 RESID 51 (N): CA 53.650 53.650 53.292 0.358 RESID 51 (N): CB 38.857 38.857 39.198 -0.341 RESID 51 (N): H 8.395 8.395 8.927 -0.532 RESID 52 (A): N 124.054 124.054 125.212 -1.158 RESID 52 (A): HA 4.262 4.262 4.585 -0.323 RESID 52 (A): C 177.915 177.915 175.574 2.341 RESID 52 (A): CA 53.091 53.091 51.464 1.627 RESID 52 (A): CB 19.174 19.174 18.489 0.685 RESID 52 (A): H 8.227 8.227 8.239 -0.012 RESID 53 (L): N 120.325 120.325 124.479 -4.154 RESID 53 (L): HA 4.292 4.292 4.497 -0.205 RESID 53 (L): C 177.531 177.531 176.400 1.131 RESID 53 (L): CA 55.443 55.443 54.483 0.959 RESID 53 (L): CB 42.207 42.207 42.498 -0.291 RESID 53 (L): H 8.097 8.097 8.153 -0.056 RESID 54 (R): N 121.409 121.409 119.743 1.666 RESID 54 (R): HA 4.333 4.333 3.918 0.415 RESID 54 (R): C 176.332 176.332 175.247 1.085 RESID 54 (R): CA 56.187 56.187 56.888 -0.701 RESID 54 (R): CB 30.736 30.736 27.338 3.398 RESID 54 (R): H 8.155 8.155 8.565 -0.410 RESID 55 (R): N 122.380 122.380 118.513 3.867 RESID 55 (R): HA 4.418 4.418 4.179 0.239 RESID 55 (R): C 176.563 176.563 176.406 0.157 RESID 55 (R): CA 56.289 56.289 56.527 -0.238 RESID 55 (R): CB 30.838 30.838 30.877 -0.039 RESID 55 (R): H 8.389 8.389 7.849 0.540 RESID 56 (T): N 114.693 114.693 113.085 1.608 RESID 56 (T): HA 4.372 4.372 4.397 -0.025 RESID 56 (T): C 175.062 175.062 174.474 0.588 RESID 56 (T): CA 61.926 61.926 61.823 0.103 RESID 56 (T): CB 70.016 70.016 69.230 0.786 RESID 56 (T): H 8.204 8.204 8.272 -0.068 RESID 57 (G): N 111.042 111.042 111.951 -0.909 RESID 57 (G): C 173.868 173.868 173.765 0.103 RESID 57 (G): CA 45.291 45.291 45.048 0.243 RESID 57 (G): H 8.424 8.424 8.166 0.258 RESID 58 (R): N 120.824 120.824 121.700 -0.876 RESID 58 (R): HA 4.386 4.386 4.390 -0.004 RESID 58 (R): C 176.522 176.522 175.929 0.593 RESID 58 (R): CA 56.111 56.111 54.983 1.128 RESID 58 (R): CB 31.074 31.074 28.622 2.452 RESID 58 (R): H 8.232 8.232 8.590 -0.358 RESID 59 (V): N 121.437 121.437 122.238 -0.801 RESID 59 (V): HA 4.120 4.120 3.684 0.436 RESID 59 (V): C 176.022 176.022 175.642 0.380 RESID 59 (V): CA 62.413 62.413 63.161 -0.748 RESID 59 (V): CB 32.815 32.815 32.501 0.314 RESID 59 (V): H 8.307 8.307 7.941 0.366 RESID 60 (N): N 122.487 122.487 120.368 2.119 RESID 60 (N): HA 4.737 4.737 4.462 0.275 RESID 60 (N): C 175.521 175.521 176.094 -0.573 RESID 60 (N): CA 53.375 53.375 54.154 -0.779 RESID 60 (N): CB 39.098 39.098 37.461 1.637 RESID 60 (N): H 8.593 8.593 8.736 -0.143 RESID 61 (G): N 109.681 109.681 107.453 2.228 RESID 61 (G): C 174.361 174.361 173.599 0.762 RESID 61 (G): CA 45.499 45.499 44.780 0.719 RESID 61 (G): H 8.407 8.407 8.000 0.407 RESID 62 (G): N 108.197 108.197 107.199 0.998 RESID 62 (G): C 173.866 173.866 172.150 1.716 RESID 62 (G): CA 45.112 45.112 44.856 0.256 RESID 62 (G): H 8.209 8.209 7.450 0.759 RESID 63 (H): N 121.370 121.370 118.984 2.386 RESID 63 (H): HA 4.799 4.799 5.060 -0.261 RESID 63 (H): C 173.562 173.562 173.343 0.219 RESID 63 (H): CA 54.846 54.846 54.013 0.833 RESID 63 (H): CB 30.172 30.172 32.459 -2.287 RESID 63 (H): H 8.587 8.587 8.019 0.568 RESID 64 (P): HA 4.461 4.461 4.515 -0.054 RESID 64 (P): C 176.406 176.406 176.107 0.299 RESID 64 (P): CA 63.088 63.088 63.081 0.007 RESID 64 (P): CB 32.003 32.003 32.020 -0.017 RESID 65 (V): N 122.214 122.214 119.045 3.169 RESID 65 (V): HA 4.354 4.354 4.655 -0.301 RESID 65 (V): C 176.217 176.217 175.268 0.949 RESID 65 (V): CA 62.233 62.233 59.588 2.645 RESID 65 (V): CB 34.354 34.354 34.271 0.083 RESID 65 (V): H 8.436 8.436 8.209 0.227 RESID 66 (T): N 118.215 118.215 113.905 4.310 RESID 66 (T): HA 4.844 4.844 4.775 0.069 RESID 66 (T): C 175.632 175.632 174.680 0.952 RESID 66 (T): CA 59.250 59.250 59.990 -0.740 RESID 66 (T): CB 71.632 71.632 71.317 0.315 RESID 66 (T): H 7.765 7.765 8.056 -0.291 RESID 67 (T): N 116.809 116.809 116.503 0.306 RESID 67 (T): HA 3.846 3.846 3.899 -0.053 RESID 67 (T): C 176.323 176.323 176.398 -0.075 RESID 67 (T): CA 66.206 66.206 67.086 -0.880 RESID 67 (T): CB 68.417 68.417 68.520 -0.103 RESID 67 (T): H 8.901 8.901 8.569 0.332 RESID 68 (Q): N 120.255 120.255 119.583 0.672 RESID 68 (Q): HA 4.083 4.083 3.989 0.094 RESID 68 (Q): C 179.056 179.056 177.992 1.064 RESID 68 (Q): CA 59.654 59.654 58.903 0.751 RESID 68 (Q): CB 27.931 27.931 27.756 0.175 RESID 68 (Q): H 8.290 8.290 8.847 -0.557 RESID 69 (M): N 120.434 120.434 119.432 1.002 RESID 69 (M): HA 3.918 3.918 4.154 -0.236 RESID 69 (M): C 177.390 177.390 178.369 -0.979 RESID 69 (M): CA 59.757 59.757 58.779 0.978 RESID 69 (M): CB 35.178 35.178 32.629 2.549 RESID 69 (M): H 7.718 7.718 7.675 0.043 RESID 70 (V): N 118.137 118.137 119.093 -0.956 RESID 70 (V): HA 3.334 3.334 3.581 -0.247 RESID 70 (V): C 177.985 177.985 178.153 -0.168 RESID 70 (V): CA 66.374 66.374 66.490 -0.116 RESID 70 (V): CB 31.689 31.689 30.713 0.976 RESID 70 (V): H 7.322 7.322 7.415 -0.093 RESID 71 (E): N 118.717 118.717 119.133 -0.416 RESID 71 (E): HA 3.932 3.932 3.919 0.013 RESID 71 (E): C 178.984 178.984 178.914 0.070 RESID 71 (E): CA 59.328 59.328 59.540 -0.212 RESID 71 (E): CB 29.582 29.582 28.767 0.815 RESID 71 (E): H 8.446 8.446 8.509 -0.063 RESID 72 (T): N 116.413 116.413 117.666 -1.253 RESID 72 (T): HA 3.885 3.885 3.926 -0.041 RESID 72 (T): C 176.837 176.837 176.612 0.225 RESID 72 (T): CA 66.924 66.924 66.955 -0.031 RESID 72 (T): CB 68.594 68.594 68.437 0.157 RESID 72 (T): H 8.055 8.055 7.841 0.214 RESID 73 (V): N 119.440 119.440 121.341 -1.901 RESID 73 (V): HA 3.361 3.361 3.422 -0.061 RESID 73 (V): C 177.119 177.119 177.649 -0.530 RESID 73 (V): CA 66.473 66.473 66.796 -0.323 RESID 73 (V): CB 30.913 30.913 31.416 -0.503 RESID 73 (V): H 7.521 7.521 7.771 -0.250 RESID 74 (Q): N 120.105 120.105 118.768 1.337 RESID 74 (Q): HA 3.641 3.641 3.925 -0.284 RESID 74 (Q): C 177.761 177.761 178.196 -0.435 RESID 74 (Q): CA 58.724 58.724 58.570 0.154 RESID 74 (Q): CB 29.297 29.297 28.204 1.093 RESID 74 (Q): H 8.884 8.884 8.415 0.469 RESID 75 (N): N 113.460 113.460 117.616 -4.156 RESID 75 (N): HA 4.362 4.362 4.444 -0.082 RESID 75 (N): C 176.122 176.122 177.601 -1.479 RESID 75 (N): CA 55.491 55.491 55.826 -0.335 RESID 75 (N): CB 38.972 38.972 38.624 0.348 RESID 75 (N): H 7.472 7.472 8.018 -0.546 RESID 76 (L): N 118.225 118.225 117.601 0.624 RESID 76 (L): HA 4.307 4.307 4.341 -0.034 RESID 76 (L): C 175.358 175.358 176.805 -1.447 RESID 76 (L): CA 55.378 55.378 56.149 -0.771 RESID 76 (L): CB 43.436 43.436 42.441 0.995 RESID 76 (L): H 7.130 7.130 7.622 -0.492 RESID 77 (A): N 122.753 122.753 119.121 3.632 RESID 77 (A): HA 4.446 4.446 4.348 0.098 RESID 77 (A): C 173.976 173.976 175.044 -1.068 RESID 77 (A): CA 49.422 49.422 49.097 0.325 RESID 77 (A): CB 17.383 17.383 18.307 -0.924 RESID 77 (A): H 7.784 7.784 7.729 0.055 RESID 78 (P): HA 4.386 4.386 4.371 0.015 RESID 78 (P): C 177.311 177.311 176.773 0.538 RESID 78 (P): CA 64.598 64.598 63.649 0.949 RESID 78 (P): CB 32.141 32.141 31.899 0.242 RESID 79 (N): N 111.571 111.571 116.317 -4.746 RESID 79 (N): HA 4.754 4.754 4.680 0.074 RESID 79 (N): C 175.765 175.765 174.915 0.850 RESID 79 (N): CA 53.162 53.162 53.104 0.058 RESID 79 (N): CB 37.882 37.882 38.941 -1.059 RESID 79 (N): H 7.868 7.868 8.374 -0.506 RESID 80 (L): N 119.219 119.219 118.992 0.227 RESID 80 (L): HA 4.368 4.368 4.479 -0.111 RESID 80 (L): C 175.715 175.715 175.053 0.662 RESID 80 (L): CA 53.849 53.849 53.205 0.644 RESID 80 (L): CB 43.172 43.172 45.246 -2.074 RESID 80 (L): H 7.176 7.176 7.160 0.016 RESID 81 (H): N 123.894 123.894 122.094 1.800 RESID 81 (H): HA 4.742 4.742 4.760 -0.018 RESID 81 (H): C 176.185 176.185 174.520 1.665 RESID 81 (H): CA 55.492 55.492 55.821 -0.329 RESID 81 (H): CB 33.176 33.176 32.740 0.436 RESID 81 (H): H 9.023 9.023 8.589 0.434 RESID 82 (P): HA 4.013 4.013 4.255 -0.242 RESID 82 (P): C 178.774 178.774 178.174 0.600 RESID 82 (P): CA 66.395 66.395 65.088 1.308 RESID 82 (P): CB 32.035 32.035 31.954 0.080 RESID 83 (E): N 120.128 120.128 119.212 0.916 RESID 83 (E): HA 4.410 4.410 4.303 0.107 RESID 83 (E): C 181.651 181.651 178.610 3.041 RESID 83 (E): CA 59.229 59.229 58.585 0.644 RESID 83 (E): CB 29.296 29.296 29.632 -0.336 RESID 83 (E): H 11.938 11.938 8.383 3.555 RESID 84 (Q): N 117.052 117.052 119.892 -2.840 RESID 84 (Q): HA 3.981 3.981 3.873 0.108 RESID 84 (Q): C 179.958 179.958 178.687 1.271 RESID 84 (Q): CA 58.950 58.950 58.727 0.223 RESID 84 (Q): CB 30.670 30.670 28.506 2.164 RESID 84 (Q): H 7.467 7.467 7.585 -0.118 RESID 85 (I): N 120.448 120.448 119.481 0.967 RESID 85 (I): HA 3.333 3.333 3.765 -0.432 RESID 85 (I): C 176.960 176.960 177.803 -0.843 RESID 85 (I): CA 66.528 66.528 65.438 1.091 RESID 85 (I): CB 37.812 37.812 37.582 0.230 RESID 85 (I): H 7.750 7.750 7.663 0.087 RESID 86 (R): N 119.593 119.593 119.298 0.295 RESID 86 (R): HA 3.723 3.723 3.900 -0.177 RESID 86 (R): C 177.115 177.115 178.378 -1.263 RESID 86 (R): CA 60.819 60.819 59.744 1.075 RESID 86 (R): CB 30.226 30.226 29.677 0.549 RESID 86 (R): H 8.868 8.868 8.027 0.841 RESID 87 (Y): N 116.869 116.869 119.767 -2.898 RESID 87 (Y): HA 4.500 4.500 4.567 -0.067 RESID 87 (Y): C 177.597 177.597 178.286 -0.689 RESID 87 (Y): CA 60.123 60.123 60.492 -0.369 RESID 87 (Y): CB 38.435 38.435 38.081 0.354 RESID 87 (Y): H 7.684 7.684 7.766 -0.082 RESID 88 (S): N 110.655 110.655 116.444 -5.789 RESID 88 (S): HA 4.155 4.155 3.947 0.208 RESID 88 (S): C 177.666 177.666 176.535 1.131 RESID 88 (S): CA 61.207 61.207 62.185 -0.978 RESID 88 (S): CB 62.880 62.880 62.735 0.145 RESID 88 (S): H 7.510 7.510 8.255 -0.745 RESID 89 (L): N 119.356 119.356 122.194 -2.838 RESID 89 (L): HA 4.193 4.193 4.154 0.039 RESID 89 (L): C 180.057 180.057 179.952 0.105 RESID 89 (L): CA 57.377 57.377 57.818 -0.441 RESID 89 (L): CB 43.345 43.345 41.683 1.662 RESID 89 (L): H 8.522 8.522 8.754 -0.232 RESID 90 (E): N 120.190 120.190 119.337 0.853 RESID 90 (E): HA 4.116 4.116 4.223 -0.107 RESID 90 (E): C 177.812 177.812 179.179 -1.367 RESID 90 (E): CA 59.042 59.042 59.203 -0.161 RESID 90 (E): CB 29.992 29.992 29.438 0.554 RESID 90 (E): H 8.511 8.511 7.986 0.525 RESID 91 (N): N 115.736 115.736 117.056 -1.320 RESID 91 (N): HA 4.686 4.686 4.477 0.209 RESID 91 (N): C 177.109 177.109 177.274 -0.165 RESID 91 (N): CA 55.690 55.690 55.790 -0.100 RESID 91 (N): CB 40.486 40.486 38.685 1.801 RESID 91 (N): H 7.465 7.465 7.820 -0.355 RESID 92 (T): N 110.330 110.330 110.250 0.080 RESID 92 (T): HA 4.142 4.142 4.227 -0.085 RESID 92 (T): C 176.599 176.599 176.308 0.291 RESID 92 (T): CA 62.581 62.581 64.365 -1.784 RESID 92 (T): CB 70.198 70.198 69.980 0.218 RESID 92 (T): H 9.251 9.251 8.278 0.973 RESID 93 (G): N 112.211 112.211 111.651 0.560 RESID 93 (G): C 174.132 174.132 173.800 0.332 RESID 93 (G): CA 45.671 45.671 45.314 0.357 RESID 93 (G): H 8.682 8.682 8.241 0.441 RESID 94 (S): N 111.808 111.808 115.446 -3.638 RESID 94 (S): HA 4.784 4.784 4.722 0.062 RESID 94 (S): C 173.862 173.862 174.540 -0.678 RESID 94 (S): CA 56.221 56.221 57.379 -1.157 RESID 94 (S): CB 64.454 64.454 66.278 -1.824 RESID 94 (S): H 8.058 8.058 7.340 0.718 RESID 95 (V): N 129.818 129.818 126.221 3.597 RESID 95 (V): HA 3.357 3.357 3.626 -0.269 RESID 95 (V): C 176.909 176.909 177.469 -0.560 RESID 95 (V): CA 66.806 66.806 67.158 -0.352 RESID 95 (V): CB 32.319 32.319 32.059 0.260 RESID 95 (V): H 8.983 8.983 8.850 0.133 RESID 96 (E): N 117.745 117.745 119.298 -1.553 RESID 96 (E): HA 3.824 3.824 3.988 -0.164 RESID 96 (E): C 179.126 179.126 178.547 0.579 RESID 96 (E): CA 60.825 60.825 59.787 1.038 RESID 96 (E): CB 29.009 29.009 28.663 0.346 RESID 96 (E): H 8.673 8.673 8.620 0.053 RESID 97 (E): N 120.049 120.049 119.932 0.117 RESID 97 (E): HA 4.146 4.146 4.111 0.035 RESID 97 (E): C 178.947 178.947 178.844 0.103 RESID 97 (E): CA 58.941 58.941 59.214 -0.273 RESID 97 (E): CB 29.744 29.744 28.819 0.925 RESID 97 (E): H 8.125 8.125 8.595 -0.470 RESID 98 (T): N 118.623 118.623 117.007 1.616 RESID 98 (T): HA 3.805 3.805 3.978 -0.173 RESID 98 (T): C 175.676 175.676 176.780 -1.104 RESID 98 (T): CA 70.162 70.162 67.287 2.875 RESID 98 (T): CB 69.317 69.317 68.842 0.475 RESID 98 (T): H 8.038 8.038 7.630 0.407 RESID 99 (V): N 120.683 120.683 121.595 -0.912 RESID 99 (V): HA 3.541 3.541 3.754 -0.213 RESID 99 (V): C 177.456 177.456 177.499 -0.043 RESID 99 (V): CA 67.924 67.924 66.894 1.030 RESID 99 (V): CB 31.566 31.566 31.567 -0.001 RESID 99 (V): H 8.724 8.724 8.294 0.430 RESID 100 (E): N 120.914 120.914 119.584 1.330 RESID 100 (E): HA 4.014 4.014 4.096 -0.082 RESID 100 (E): C 179.857 179.857 178.954 0.903 RESID 100 (E): CA 60.220 60.220 59.814 0.406 RESID 100 (E): CB 29.208 29.208 29.543 -0.335 RESID 100 (E): H 8.324 8.324 8.498 -0.174 RESID 101 (R): N 118.451 118.451 117.220 1.231 RESID 101 (R): HA 3.873 3.873 4.259 -0.386 RESID 101 (R): C 178.078 178.078 178.124 -0.046 RESID 101 (R): CA 59.978 59.978 58.814 1.164 RESID 101 (R): CB 29.946 29.946 30.112 -0.166 RESID 101 (R): H 8.197 8.197 8.294 -0.097 RESID 102 (Y): N 119.888 119.888 123.979 -4.091 RESID 102 (Y): HA 4.475 4.475 4.339 0.136 RESID 102 (Y): C 180.056 180.056 177.953 2.103 RESID 102 (Y): CA 61.526 61.526 61.313 0.213 RESID 102 (Y): CB 37.516 37.516 38.437 -0.921 RESID 102 (Y): H 8.180 8.180 8.191 -0.011 RESID 103 (L): N 122.091 122.091 117.923 4.168 RESID 103 (L): HA 3.831 3.831 3.710 0.121 RESID 103 (L): C 178.973 178.973 177.887 1.086 RESID 103 (L): CA 57.425 57.425 57.315 0.110 RESID 103 (L): CB 41.622 41.622 41.270 0.352 RESID 103 (L): H 9.050 9.050 8.263 0.787 RESID 104 (R): N 116.388 116.388 119.993 -3.605 RESID 104 (R): HA 4.376 4.376 4.244 0.132 RESID 104 (R): C 176.877 176.877 177.496 -0.619 RESID 104 (R): CA 56.572 56.572 56.307 0.265 RESID 104 (R): CB 30.478 30.478 30.940 -0.462 RESID 104 (R): H 7.888 7.888 7.593 0.295 RESID 105 (G): N 107.432 107.432 109.957 -2.525 RESID 105 (G): C 174.796 174.796 174.799 -0.003 RESID 105 (G): CA 45.332 45.332 45.248 0.084 RESID 105 (G): H 7.688 7.688 7.974 -0.286 RESID 106 (D): N 121.505 121.505 121.004 0.501 RESID 106 (D): HA 4.381 4.381 4.571 -0.190 RESID 106 (D): C 175.595 175.595 176.668 -1.073 RESID 106 (D): CA 55.037 55.037 54.353 0.683 RESID 106 (D): CB 40.571 40.571 42.047 -1.476 RESID 106 (D): H 7.878 7.878 7.947 -0.069 RESID 107 (E): N 119.581 119.581 118.485 1.096 RESID 107 (E): HA 4.382 4.382 4.389 -0.007 RESID 107 (E): C 177.123 177.123 175.676 1.447 RESID 107 (E): CA 56.475 56.475 56.820 -0.345 RESID 107 (E): CB 30.522 30.522 30.230 0.291 RESID 107 (E): H 8.394 8.394 8.489 -0.095 RESID 108 (F): N 126.975 126.975 121.292 5.683 RESID 108 (F): HA 4.622 4.622 4.802 -0.180 RESID 108 (F): C 176.186 176.186 175.339 0.847 RESID 108 (F): CA 57.230 57.230 57.364 -0.134 RESID 108 (F): CB 40.244 40.244 40.586 -0.342 RESID 108 (F): H 9.373 9.373 8.691 0.682 RESID 109 (S): N 121.198 121.198 119.253 1.945 RESID 109 (S): HA 4.582 4.582 4.646 -0.064 RESID 109 (S): C 175.060 175.060 172.866 2.194 RESID 109 (S): CA 58.928 58.928 57.393 1.535 RESID 109 (S): CB 64.213 64.213 65.426 -1.213 RESID 109 (S): H 8.694 8.694 8.406 0.288 RESID 110 (F): N 121.734 121.734 119.369 2.365 RESID 110 (F): HA 4.187 4.187 4.601 -0.414 RESID 110 (F): C 172.930 172.930 173.607 -0.677 RESID 110 (F): CA 57.749 57.749 55.956 1.793 RESID 110 (F): CB 38.497 38.497 40.011 -1.514 RESID 110 (F): H 8.965 8.965 8.502 0.463 RESID 111 (P): HA 3.349 3.349 3.505 -0.156 RESID 111 (P): CA 61.072 61.072 61.095 -0.023 RESID 112 (P): HA 4.318 4.318 4.327 -0.009 RESID 112 (P): C 177.703 177.703 177.796 -0.093 RESID 112 (P): CA 63.589 63.589 63.558 0.031 RESID 112 (P): CB 31.758 31.758 31.427 0.331 RESID 113 (G): N 110.960 110.960 111.932 -0.972 RESID 113 (G): C 174.074 174.074 174.809 -0.735 RESID 113 (G): CA 45.160 45.160 45.466 -0.306 RESID 113 (G): H 8.682 8.682 8.623 0.059 RESID 114 (F): N 120.992 120.992 120.482 0.510 RESID 114 (F): HA 4.310 4.310 4.538 -0.228 RESID 114 (F): C 174.567 174.567 175.129 -0.562 RESID 114 (F): CA 59.324 59.324 59.223 0.101 RESID 114 (F): CB 40.149 40.149 40.040 0.109 RESID 114 (F): H 7.771 7.771 7.873 -0.102 N HA C CA CB H RESID 43 (M): -1.234 -0.253 0.311 0.460 -0.981 0.202 RESID 44 (G): 1.040 ----- -1.200 0.383 ----- -0.164 RESID 45 (P): ----- -0.148 1.219 0.518 -1.039 ----- RESID 46 (Q): 2.422 -0.236 0.436 -0.120 -0.628 -0.294 RESID 47 (G): 1.843 ----- 1.120 0.782 ----- 0.731 RESID 48 (S): 0.278 0.008 1.509 0.143 0.084 0.002 RESID 49 (T): -1.658 0.062 1.548 -0.851 0.584 0.616 RESID 50 (Q): -1.287 -0.140 1.894 0.744 -0.823 0.271 RESID 51 (N): 3.297 -0.100 -0.318 0.358 -0.341 -0.532 RESID 52 (A): -1.158 -0.323 2.341 1.627 0.685 -0.012 RESID 53 (L): -4.154 -0.205 1.131 0.959 -0.291 -0.056 RESID 54 (R): 1.666 0.415 1.085 -0.701 3.398 -0.410 RESID 55 (R): 3.867 0.239 0.157 -0.238 -0.039 0.540 RESID 56 (T): 1.608 -0.025 0.588 0.103 0.786 -0.068 RESID 57 (G): -0.909 ----- 0.103 0.243 ----- 0.258 RESID 58 (R): -0.876 -0.004 0.593 1.128 2.452 -0.358 RESID 59 (V): -0.801 0.436 0.380 -0.748 0.314 0.366 RESID 60 (N): 2.119 0.275 -0.573 -0.779 1.637 -0.143 RESID 61 (G): 2.228 ----- 0.762 0.719 ----- 0.407 RESID 62 (G): 0.998 ----- 1.716 0.256 ----- 0.759 RESID 63 (H): 2.386 -0.261 0.219 0.833 -2.287 0.568 RESID 64 (P): ----- -0.054 0.299 0.007 -0.017 ----- RESID 65 (V): 3.169 -0.301 0.949 2.645 0.083 0.227 RESID 66 (T): 4.310 0.069 0.952 -0.740 0.315 -0.291 RESID 67 (T): 0.306 -0.053 -0.075 -0.880 -0.103 0.332 RESID 68 (Q): 0.672 0.094 1.064 0.751 0.175 -0.557 RESID 69 (M): 1.002 -0.236 -0.979 0.978 2.549 0.043 RESID 70 (V): -0.956 -0.247 -0.168 -0.116 0.976 -0.093 RESID 71 (E): -0.416 0.013 0.070 -0.212 0.815 -0.063 RESID 72 (T): -1.253 -0.041 0.225 -0.031 0.157 0.214 RESID 73 (V): -1.901 -0.061 -0.530 -0.323 -0.503 -0.250 RESID 74 (Q): 1.337 -0.284 -0.435 0.154 1.093 0.469 RESID 75 (N): -4.156 -0.082 -1.479 -0.335 0.348 -0.546 RESID 76 (L): 0.624 -0.034 -1.447 -0.771 0.995 -0.492 RESID 77 (A): 3.632 0.098 -1.068 0.325 -0.924 0.055 RESID 78 (P): ----- 0.015 0.538 0.949 0.242 ----- RESID 79 (N): -4.746 0.074 0.850 0.058 -1.059 -0.506 RESID 80 (L): 0.227 -0.111 0.662 0.644 -2.074 0.016 RESID 81 (H): 1.800 -0.018 1.665 -0.329 0.436 0.434 RESID 82 (P): ----- -0.242 0.600 1.308 0.080 ----- RESID 83 (E): 0.916 0.107 3.041 0.644 -0.336 3.555 RESID 84 (Q): -2.840 0.108 1.271 0.223 2.164 -0.118 RESID 85 (I): 0.967 -0.432 -0.843 1.091 0.230 0.087 RESID 86 (R): 0.295 -0.177 -1.263 1.075 0.549 0.841 RESID 87 (Y): -2.898 -0.067 -0.689 -0.369 0.354 -0.082 RESID 88 (S): -5.789 0.208 1.131 -0.978 0.145 -0.745 RESID 89 (L): -2.838 0.039 0.105 -0.441 1.662 -0.232 RESID 90 (E): 0.853 -0.107 -1.367 -0.161 0.554 0.525 RESID 91 (N): -1.320 0.209 -0.165 -0.100 1.801 -0.355 RESID 92 (T): 0.080 -0.085 0.291 -1.784 0.218 0.973 RESID 93 (G): 0.560 ----- 0.332 0.357 ----- 0.441 RESID 94 (S): -3.638 0.062 -0.678 -1.157 -1.824 0.718 RESID 95 (V): 3.597 -0.269 -0.560 -0.352 0.260 0.133 RESID 96 (E): -1.553 -0.164 0.579 1.038 0.346 0.053 RESID 97 (E): 0.117 0.035 0.103 -0.273 0.925 -0.470 RESID 98 (T): 1.616 -0.173 -1.104 2.875 0.475 0.407 RESID 99 (V): -0.912 -0.213 -0.043 1.030 -0.001 0.430 RESID 100 (E): 1.330 -0.082 0.903 0.406 -0.335 -0.174 RESID 101 (R): 1.231 -0.386 -0.046 1.164 -0.166 -0.097 RESID 102 (Y): -4.091 0.136 2.103 0.213 -0.921 -0.011 RESID 103 (L): 4.168 0.121 1.086 0.110 0.352 0.787 RESID 104 (R): -3.605 0.132 -0.619 0.265 -0.462 0.295 RESID 105 (G): -2.525 ----- -0.003 0.084 ----- -0.286 RESID 106 (D): 0.501 -0.190 -1.073 0.683 -1.476 -0.069 RESID 107 (E): 1.096 -0.007 1.447 -0.345 0.291 -0.095 RESID 108 (F): 5.683 -0.180 0.847 -0.134 -0.342 0.682 RESID 109 (S): 1.945 -0.064 2.194 1.535 -1.213 0.288 RESID 110 (F): 2.365 -0.414 -0.677 1.793 -1.514 0.463 RESID 111 (P): ----- -0.156 ----- -0.023 ----- ----- RESID 112 (P): ----- -0.009 -0.093 0.031 0.331 ----- RESID 113 (G): -0.972 ----- -0.735 -0.306 ----- 0.059 RESID 114 (F): 0.510 -0.228 -0.562 0.101 0.109 -0.102 DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 66 Average Difference: -0.154 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 81 Average Difference: 0.070 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 72 Average Difference: -0.301 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.844 ppm Count: 73 Average Difference: -0.245 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 64 Average Difference: -0.146 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 66 Average Difference: -0.145 +/- 0.582 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 5.335 -0.978 RESID 42 (A): C 177.825 177.825 177.108 0.717 RESID 42 (A): CA 52.674 52.674 51.905 0.769 RESID 42 (A): CB 19.452 19.452 20.854 -1.402 RESID 43 (M): N 119.667 119.667 117.224 2.443 RESID 43 (M): HA 4.549 4.549 5.391 -0.842 RESID 43 (M): C 176.478 176.478 175.827 0.651 RESID 43 (M): CA 55.344 55.344 54.742 0.602 RESID 43 (M): CB 33.129 33.129 35.183 -2.054 RESID 43 (M): H 8.507 8.507 9.437 -0.930 RESID 44 (G): N 110.244 110.244 107.896 2.348 RESID 44 (G): C 172.009 172.009 171.650 0.359 RESID 44 (G): CA 44.642 44.642 44.844 -0.202 RESID 44 (G): H 8.251 8.251 8.548 -0.297 RESID 45 (P): HA 4.433 4.433 4.389 0.044 RESID 45 (P): C 177.510 177.510 176.528 0.982 RESID 45 (P): CA 63.405 63.405 62.857 0.548 RESID 45 (P): CB 32.106 32.106 32.210 -0.104 RESID 46 (Q): N 120.607 120.607 122.924 -2.317 RESID 46 (Q): HA 4.346 4.346 4.246 0.100 RESID 46 (Q): C 176.687 176.687 175.972 0.715 RESID 46 (Q): CA 56.056 56.056 56.212 -0.156 RESID 46 (Q): CB 29.423 29.423 27.999 1.424 RESID 46 (Q): H 8.628 8.628 8.641 -0.013 RESID 47 (G): N 110.011 110.011 112.414 -2.403 RESID 47 (G): C 174.308 174.308 173.739 0.569 RESID 47 (G): CA 45.434 45.434 45.194 0.240 RESID 47 (G): H 8.411 8.411 8.162 0.249 RESID 48 (S): N 115.646 115.646 118.484 -2.838 RESID 48 (S): HA 4.542 4.542 4.548 -0.006 RESID 48 (S): C 175.288 175.288 175.131 0.157 RESID 48 (S): CA 58.437 58.437 58.139 0.298 RESID 48 (S): CB 63.965 63.965 62.614 1.351 RESID 48 (S): H 8.284 8.284 8.387 -0.103 RESID 49 (T): N 115.928 115.928 117.725 -1.797 RESID 49 (T): HA 4.343 4.343 4.180 0.163 RESID 49 (T): C 174.948 174.948 176.330 -1.382 RESID 49 (T): CA 62.294 62.294 63.944 -1.650 RESID 49 (T): CB 69.614 69.614 69.109 0.505 RESID 49 (T): H 8.282 8.282 8.162 0.120 RESID 50 (Q): N 122.155 122.155 118.490 3.665 RESID 50 (Q): HA 4.387 4.387 4.183 0.204 RESID 50 (Q): C 176.071 176.071 175.563 0.508 RESID 50 (Q): CA 56.390 56.390 56.697 -0.307 RESID 50 (Q): CB 29.226 29.226 27.141 2.085 RESID 50 (Q): H 8.401 8.401 8.529 -0.128 RESID 51 (N): N 119.604 119.604 119.332 0.272 RESID 51 (N): HA 4.638 4.638 4.566 0.072 RESID 51 (N): C 175.275 175.275 176.216 -0.941 RESID 51 (N): CA 53.650 53.650 55.047 -1.397 RESID 51 (N): CB 38.857 38.857 39.063 -0.206 RESID 51 (N): H 8.395 8.395 7.928 0.467 RESID 52 (A): N 124.054 124.054 123.588 0.466 RESID 52 (A): HA 4.262 4.262 4.354 -0.092 RESID 52 (A): C 177.915 177.915 177.024 0.891 RESID 52 (A): CA 53.091 53.091 51.999 1.092 RESID 52 (A): CB 19.174 19.174 17.335 1.839 RESID 52 (A): H 8.227 8.227 7.990 0.237 RESID 53 (L): N 120.325 120.325 121.471 -1.146 RESID 53 (L): HA 4.292 4.292 4.571 -0.279 RESID 53 (L): C 177.531 177.531 177.003 0.528 RESID 53 (L): CA 55.443 55.443 54.308 1.135 RESID 53 (L): CB 42.207 42.207 43.157 -0.950 RESID 53 (L): H 8.097 8.097 7.808 0.289 RESID 54 (R): N 121.409 121.409 119.766 1.643 RESID 54 (R): HA 4.333 4.333 3.984 0.349 RESID 54 (R): C 176.332 176.332 176.545 -0.213 RESID 54 (R): CA 56.187 56.187 57.200 -1.013 RESID 54 (R): CB 30.736 30.736 29.065 1.671 RESID 54 (R): H 8.155 8.155 8.552 -0.397 RESID 55 (R): N 122.380 122.380 118.700 3.680 RESID 55 (R): HA 4.418 4.418 4.245 0.173 RESID 55 (R): C 176.563 176.563 176.341 0.222 RESID 55 (R): CA 56.289 56.289 57.182 -0.893 RESID 55 (R): CB 30.838 30.838 30.023 0.816 RESID 55 (R): H 8.389 8.389 8.111 0.278 RESID 56 (T): N 114.693 114.693 113.178 1.515 RESID 56 (T): HA 4.372 4.372 4.221 0.151 RESID 56 (T): C 175.062 175.062 174.570 0.492 RESID 56 (T): CA 61.926 61.926 62.818 -0.892 RESID 56 (T): CB 70.016 70.016 69.836 0.180 RESID 56 (T): H 8.204 8.204 7.842 0.362 RESID 57 (G): N 111.042 111.042 109.674 1.368 RESID 57 (G): C 173.868 173.868 173.262 0.606 RESID 57 (G): CA 45.291 45.291 44.326 0.965 RESID 57 (G): H 8.424 8.424 7.917 0.507 RESID 58 (R): N 120.824 120.824 120.027 0.797 RESID 58 (R): HA 4.386 4.386 4.278 0.108 RESID 58 (R): C 176.522 176.522 175.717 0.805 RESID 58 (R): CA 56.111 56.111 56.378 -0.267 RESID 58 (R): CB 31.074 31.074 29.385 1.689 RESID 58 (R): H 8.232 8.232 8.353 -0.121 RESID 59 (V): N 121.437 121.437 122.506 -1.069 RESID 59 (V): HA 4.120 4.120 4.294 -0.174 RESID 59 (V): C 176.022 176.022 174.698 1.324 RESID 59 (V): CA 62.413 62.413 61.493 0.920 RESID 59 (V): CB 32.815 32.815 35.332 -2.517 RESID 59 (V): H 8.307 8.307 7.835 0.472 RESID 60 (N): N 122.487 122.487 122.131 0.356 RESID 60 (N): HA 4.737 4.737 4.453 0.284 RESID 60 (N): C 175.521 175.521 174.764 0.757 RESID 60 (N): CA 53.375 53.375 53.445 -0.070 RESID 60 (N): CB 39.098 39.098 37.470 1.628 RESID 60 (N): H 8.593 8.593 8.614 -0.021 RESID 61 (G): N 109.681 109.681 107.698 1.983 RESID 61 (G): C 174.361 174.361 173.960 0.401 RESID 61 (G): CA 45.499 45.499 44.307 1.192 RESID 61 (G): H 8.407 8.407 8.214 0.193 RESID 62 (G): N 108.197 108.197 107.842 0.355 RESID 62 (G): C 173.866 173.866 173.862 0.004 RESID 62 (G): CA 45.112 45.112 44.563 0.549 RESID 62 (G): H 8.209 8.209 7.921 0.288 RESID 63 (H): N 121.370 121.370 120.549 0.821 RESID 63 (H): HA 4.799 4.799 4.692 0.107 RESID 63 (H): C 173.562 173.562 173.899 -0.337 RESID 63 (H): CA 54.846 54.846 54.532 0.313 RESID 63 (H): CB 30.172 30.172 30.050 0.122 RESID 63 (H): H 8.587 8.587 8.089 0.498 RESID 64 (P): HA 4.461 4.461 4.434 0.027 RESID 64 (P): C 176.406 176.406 176.278 0.128 RESID 64 (P): CA 63.088 63.088 62.948 0.140 RESID 64 (P): CB 32.003 32.003 31.906 0.097 RESID 65 (V): N 122.214 122.214 120.900 1.314 RESID 65 (V): HA 4.354 4.354 4.764 -0.410 RESID 65 (V): C 176.217 176.217 175.822 0.395 RESID 65 (V): CA 62.233 62.233 59.490 2.743 RESID 65 (V): CB 34.354 34.354 34.531 -0.177 RESID 65 (V): H 8.436 8.436 8.506 -0.070 RESID 66 (T): N 118.215 118.215 112.744 5.471 RESID 66 (T): HA 4.844 4.844 4.718 0.126 RESID 66 (T): C 175.632 175.632 175.125 0.507 RESID 66 (T): CA 59.250 59.250 60.338 -1.088 RESID 66 (T): CB 71.632 71.632 71.430 0.202 RESID 66 (T): H 7.765 7.765 8.201 -0.436 RESID 67 (T): N 116.809 116.809 117.431 -0.622 RESID 67 (T): HA 3.846 3.846 3.886 -0.040 RESID 67 (T): C 176.323 176.323 176.280 0.043 RESID 67 (T): CA 66.206 66.206 66.193 0.013 RESID 67 (T): CB 68.417 68.417 68.687 -0.270 RESID 67 (T): H 8.901 8.901 8.502 0.399 RESID 68 (Q): N 120.255 120.255 119.977 0.278 RESID 68 (Q): HA 4.083 4.083 4.065 0.018 RESID 68 (Q): C 179.056 179.056 178.156 0.900 RESID 68 (Q): CA 59.654 59.654 58.538 1.115 RESID 68 (Q): CB 27.931 27.931 27.859 0.072 RESID 68 (Q): H 8.290 8.290 8.819 -0.529 RESID 69 (M): N 120.434 120.434 119.109 1.325 RESID 69 (M): HA 3.918 3.918 4.176 -0.258 RESID 69 (M): C 177.390 177.390 178.266 -0.876 RESID 69 (M): CA 59.757 59.757 59.052 0.705 RESID 69 (M): CB 35.178 35.178 32.476 2.702 RESID 69 (M): H 7.718 7.718 7.859 -0.141 RESID 70 (V): N 118.137 118.137 119.353 -1.216 RESID 70 (V): HA 3.334 3.334 3.482 -0.148 RESID 70 (V): C 177.985 177.985 177.976 0.009 RESID 70 (V): CA 66.374 66.374 66.784 -0.410 RESID 70 (V): CB 31.689 31.689 31.219 0.470 RESID 70 (V): H 7.322 7.322 7.367 -0.045 RESID 71 (E): N 118.717 118.717 118.435 0.282 RESID 71 (E): HA 3.932 3.932 3.935 -0.003 RESID 71 (E): C 178.984 178.984 178.985 -0.001 RESID 71 (E): CA 59.328 59.328 59.473 -0.145 RESID 71 (E): CB 29.582 29.582 28.866 0.716 RESID 71 (E): H 8.446 8.446 8.141 0.305 RESID 72 (T): N 116.413 116.413 117.824 -1.411 RESID 72 (T): HA 3.885 3.885 3.891 -0.006 RESID 72 (T): C 176.837 176.837 176.769 0.068 RESID 72 (T): CA 66.924 66.924 66.574 0.350 RESID 72 (T): CB 68.594 68.594 68.752 -0.158 RESID 72 (T): H 8.055 8.055 7.777 0.278 RESID 73 (V): N 119.440 119.440 120.739 -1.299 RESID 73 (V): HA 3.361 3.361 3.552 -0.191 RESID 73 (V): C 177.119 177.119 177.860 -0.741 RESID 73 (V): CA 66.473 66.473 66.588 -0.115 RESID 73 (V): CB 30.913 30.913 30.742 0.171 RESID 73 (V): H 7.521 7.521 7.774 -0.253 RESID 74 (Q): N 120.105 120.105 119.412 0.693 RESID 74 (Q): HA 3.641 3.641 3.830 -0.189 RESID 74 (Q): C 177.761 177.761 178.242 -0.481 RESID 74 (Q): CA 58.724 58.724 58.513 0.211 RESID 74 (Q): CB 29.297 29.297 28.291 1.006 RESID 74 (Q): H 8.884 8.884 8.420 0.464 RESID 75 (N): N 113.460 113.460 117.759 -4.299 RESID 75 (N): HA 4.362 4.362 4.409 -0.047 RESID 75 (N): C 176.122 176.122 177.643 -1.521 RESID 75 (N): CA 55.491 55.491 55.871 -0.380 RESID 75 (N): CB 38.972 38.972 38.568 0.404 RESID 75 (N): H 7.472 7.472 8.213 -0.741 RESID 76 (L): N 118.225 118.225 118.865 -0.640 RESID 76 (L): HA 4.307 4.307 4.248 0.059 RESID 76 (L): C 175.358 175.358 177.110 -1.752 RESID 76 (L): CA 55.378 55.378 56.793 -1.415 RESID 76 (L): CB 43.436 43.436 42.484 0.952 RESID 76 (L): H 7.130 7.130 7.726 -0.596 RESID 77 (A): N 122.753 122.753 118.726 4.027 RESID 77 (A): HA 4.446 4.446 4.483 -0.037 RESID 77 (A): C 173.976 173.976 175.304 -1.328 RESID 77 (A): CA 49.422 49.422 48.547 0.875 RESID 77 (A): CB 17.383 17.383 18.242 -0.859 RESID 77 (A): H 7.784 7.784 7.857 -0.073 RESID 78 (P): HA 4.386 4.386 4.347 0.039 RESID 78 (P): C 177.311 177.311 176.466 0.845 RESID 78 (P): CA 64.598 64.598 63.552 1.046 RESID 78 (P): CB 32.141 32.141 31.678 0.463 RESID 79 (N): N 111.571 111.571 116.596 -5.025 RESID 79 (N): HA 4.754 4.754 4.638 0.116 RESID 79 (N): C 175.765 175.765 175.420 0.345 RESID 79 (N): CA 53.162 53.162 53.255 -0.093 RESID 79 (N): CB 37.882 37.882 39.368 -1.486 RESID 79 (N): H 7.868 7.868 8.182 -0.314 RESID 80 (L): N 119.219 119.219 120.378 -1.159 RESID 80 (L): HA 4.368 4.368 4.208 0.160 RESID 80 (L): C 175.715 175.715 175.543 0.172 RESID 80 (L): CA 53.849 53.849 54.102 -0.253 RESID 80 (L): CB 43.172 43.172 43.276 -0.104 RESID 80 (L): H 7.176 7.176 7.293 -0.117 RESID 81 (H): N 123.894 123.894 121.408 2.486 RESID 81 (H): HA 4.742 4.742 4.738 0.004 RESID 81 (H): C 176.185 176.185 174.649 1.536 RESID 81 (H): CA 55.492 55.492 54.994 0.498 RESID 81 (H): CB 33.176 33.176 32.651 0.525 RESID 81 (H): H 9.023 9.023 8.009 1.014 RESID 82 (P): HA 4.013 4.013 4.115 -0.102 RESID 82 (P): C 178.774 178.774 178.261 0.513 RESID 82 (P): CA 66.395 66.395 65.391 1.004 RESID 82 (P): CB 32.035 32.035 31.998 0.037 RESID 83 (E): N 120.128 120.128 118.799 1.329 RESID 83 (E): HA 4.410 4.410 4.106 0.304 RESID 83 (E): C 181.651 181.651 178.694 2.957 RESID 83 (E): CA 59.229 59.229 59.225 0.004 RESID 83 (E): CB 29.296 29.296 29.455 -0.159 RESID 83 (E): H 11.938 11.938 7.920 4.018 RESID 84 (Q): N 117.052 117.052 118.969 -1.917 RESID 84 (Q): HA 3.981 3.981 3.879 0.102 RESID 84 (Q): C 179.958 179.958 178.586 1.372 RESID 84 (Q): CA 58.950 58.950 58.504 0.446 RESID 84 (Q): CB 30.670 30.670 28.399 2.271 RESID 84 (Q): H 7.467 7.467 7.577 -0.110 RESID 85 (I): N 120.448 120.448 120.629 -0.181 RESID 85 (I): HA 3.333 3.333 3.625 -0.292 RESID 85 (I): C 176.960 176.960 177.487 -0.527 RESID 85 (I): CA 66.528 66.528 65.378 1.150 RESID 85 (I): CB 37.812 37.812 37.497 0.315 RESID 85 (I): H 7.750 7.750 7.587 0.163 RESID 86 (R): N 119.593 119.593 119.500 0.093 RESID 86 (R): HA 3.723 3.723 3.877 -0.154 RESID 86 (R): C 177.115 177.115 178.331 -1.216 RESID 86 (R): CA 60.819 60.819 59.575 1.244 RESID 86 (R): CB 30.226 30.226 29.663 0.563 RESID 86 (R): H 8.868 8.868 7.591 1.277 RESID 87 (Y): N 116.869 116.869 119.848 -2.979 RESID 87 (Y): HA 4.500 4.500 4.300 0.200 RESID 87 (Y): C 177.597 177.597 177.743 -0.146 RESID 87 (Y): CA 60.123 60.123 59.816 0.307 RESID 87 (Y): CB 38.435 38.435 38.164 0.271 RESID 87 (Y): H 7.684 7.684 7.712 -0.028 RESID 88 (S): N 110.655 110.655 115.816 -5.161 RESID 88 (S): HA 4.155 4.155 3.964 0.191 RESID 88 (S): C 177.666 177.666 177.361 0.305 RESID 88 (S): CA 61.207 61.207 62.093 -0.886 RESID 88 (S): CB 62.880 62.880 62.959 -0.079 RESID 88 (S): H 7.510 7.510 8.191 -0.681 RESID 89 (L): N 119.356 119.356 122.982 -3.626 RESID 89 (L): HA 4.193 4.193 4.107 0.086 RESID 89 (L): C 180.057 180.057 179.604 0.453 RESID 89 (L): CA 57.377 57.377 57.950 -0.573 RESID 89 (L): CB 43.345 43.345 41.810 1.535 RESID 89 (L): H 8.522 8.522 8.825 -0.303 RESID 90 (E): N 120.190 120.190 119.247 0.943 RESID 90 (E): HA 4.116 4.116 4.260 -0.144 RESID 90 (E): C 177.812 177.812 179.433 -1.621 RESID 90 (E): CA 59.042 59.042 59.489 -0.447 RESID 90 (E): CB 29.992 29.992 29.362 0.630 RESID 90 (E): H 8.511 8.511 8.037 0.474 RESID 91 (N): N 115.736 115.736 118.126 -2.390 RESID 91 (N): HA 4.686 4.686 4.445 0.241 RESID 91 (N): C 177.109 177.109 177.713 -0.604 RESID 91 (N): CA 55.690 55.690 55.876 -0.186 RESID 91 (N): CB 40.486 40.486 38.677 1.809 RESID 91 (N): H 7.465 7.465 7.999 -0.534 RESID 92 (T): N 110.330 110.330 110.506 -0.176 RESID 92 (T): HA 4.142 4.142 4.179 -0.037 RESID 92 (T): C 176.599 176.599 176.386 0.213 RESID 92 (T): CA 62.581 62.581 63.755 -1.175 RESID 92 (T): CB 70.198 70.198 69.615 0.583 RESID 92 (T): H 9.251 9.251 8.180 1.071 RESID 93 (G): N 112.211 112.211 110.479 1.732 RESID 93 (G): C 174.132 174.132 173.797 0.335 RESID 93 (G): CA 45.671 45.671 45.077 0.594 RESID 93 (G): H 8.682 8.682 8.357 0.325 RESID 94 (S): N 111.808 111.808 115.210 -3.402 RESID 94 (S): HA 4.784 4.784 4.706 0.078 RESID 94 (S): C 173.862 173.862 174.506 -0.644 RESID 94 (S): CA 56.221 56.221 56.812 -0.591 RESID 94 (S): CB 64.454 64.454 65.985 -1.531 RESID 94 (S): H 8.058 8.058 7.277 0.781 RESID 95 (V): N 129.818 129.818 127.284 2.534 RESID 95 (V): HA 3.357 3.357 3.593 -0.236 RESID 95 (V): C 176.909 176.909 177.581 -0.672 RESID 95 (V): CA 66.806 66.806 67.285 -0.479 RESID 95 (V): CB 32.319 32.319 31.904 0.415 RESID 95 (V): H 8.983 8.983 8.975 0.008 RESID 96 (E): N 117.745 117.745 119.317 -1.572 RESID 96 (E): HA 3.824 3.824 4.022 -0.198 RESID 96 (E): C 179.126 179.126 178.268 0.858 RESID 96 (E): CA 60.825 60.825 59.595 1.230 RESID 96 (E): CB 29.009 29.009 28.859 0.150 RESID 96 (E): H 8.673 8.673 8.599 0.074 RESID 97 (E): N 120.049 120.049 120.080 -0.031 RESID 97 (E): HA 4.146 4.146 4.121 0.025 RESID 97 (E): C 178.947 178.947 178.883 0.064 RESID 97 (E): CA 58.941 58.941 59.204 -0.263 RESID 97 (E): CB 29.744 29.744 28.910 0.834 RESID 97 (E): H 8.125 8.125 8.468 -0.343 RESID 98 (T): N 118.623 118.623 117.591 1.032 RESID 98 (T): HA 3.805 3.805 4.090 -0.285 RESID 98 (T): C 175.676 175.676 176.744 -1.068 RESID 98 (T): CA 70.162 70.162 66.992 3.170 RESID 98 (T): CB 69.317 69.317 68.872 0.445 RESID 98 (T): H 8.038 8.038 7.885 0.153 RESID 99 (V): N 120.683 120.683 120.785 -0.102 RESID 99 (V): HA 3.541 3.541 3.885 -0.344 RESID 99 (V): C 177.456 177.456 177.901 -0.445 RESID 99 (V): CA 67.924 67.924 66.143 1.781 RESID 99 (V): CB 31.566 31.566 30.874 0.692 RESID 99 (V): H 8.724 8.724 8.367 0.357 RESID 100 (E): N 120.914 120.914 119.895 1.019 RESID 100 (E): HA 4.014 4.014 4.123 -0.109 RESID 100 (E): C 179.857 179.857 179.347 0.510 RESID 100 (E): CA 60.220 60.220 59.788 0.433 RESID 100 (E): CB 29.208 29.208 29.576 -0.368 RESID 100 (E): H 8.324 8.324 8.429 -0.105 RESID 101 (R): N 118.451 118.451 118.834 -0.383 RESID 101 (R): HA 3.873 3.873 4.195 -0.322 RESID 101 (R): C 178.078 178.078 178.239 -0.161 RESID 101 (R): CA 59.978 59.978 58.910 1.068 RESID 101 (R): CB 29.946 29.946 29.887 0.059 RESID 101 (R): H 8.197 8.197 8.478 -0.281 RESID 102 (Y): N 119.888 119.888 123.852 -3.964 RESID 102 (Y): HA 4.475 4.475 4.449 0.026 RESID 102 (Y): C 180.056 180.056 177.980 2.076 RESID 102 (Y): CA 61.526 61.526 61.103 0.423 RESID 102 (Y): CB 37.516 37.516 38.414 -0.898 RESID 102 (Y): H 8.180 8.180 8.230 -0.050 RESID 103 (L): N 122.091 122.091 118.334 3.757 RESID 103 (L): HA 3.831 3.831 3.615 0.216 RESID 103 (L): C 178.973 178.973 178.003 0.970 RESID 103 (L): CA 57.425 57.425 57.261 0.164 RESID 103 (L): CB 41.622 41.622 41.311 0.311 RESID 103 (L): H 9.050 9.050 7.984 1.066 RESID 104 (R): N 116.388 116.388 119.212 -2.824 RESID 104 (R): HA 4.376 4.376 4.260 0.116 RESID 104 (R): C 176.877 176.877 177.448 -0.571 RESID 104 (R): CA 56.572 56.572 56.139 0.433 RESID 104 (R): CB 30.478 30.478 30.511 -0.033 RESID 104 (R): H 7.888 7.888 7.513 0.375 RESID 105 (G): N 107.432 107.432 110.260 -2.828 RESID 105 (G): C 174.796 174.796 174.723 0.073 RESID 105 (G): CA 45.332 45.332 45.492 -0.160 RESID 105 (G): H 7.688 7.688 7.973 -0.285 RESID 106 (D): N 121.505 121.505 120.697 0.808 RESID 106 (D): HA 4.381 4.381 4.599 -0.218 RESID 106 (D): C 175.595 175.595 176.744 -1.149 RESID 106 (D): CA 55.037 55.037 53.854 1.183 RESID 106 (D): CB 40.571 40.571 42.097 -1.526 RESID 106 (D): H 7.878 7.878 8.065 -0.187 RESID 107 (E): N 119.581 119.581 118.519 1.062 RESID 107 (E): HA 4.382 4.382 4.401 -0.019 RESID 107 (E): C 177.123 177.123 175.503 1.620 RESID 107 (E): CA 56.475 56.475 56.778 -0.303 RESID 107 (E): CB 30.522 30.522 30.373 0.149 RESID 107 (E): H 8.394 8.394 8.466 -0.071 RESID 108 (F): N 126.975 126.975 120.157 6.818 RESID 108 (F): HA 4.622 4.622 4.754 -0.132 RESID 108 (F): C 176.186 176.186 175.059 1.127 RESID 108 (F): CA 57.230 57.230 57.581 -0.351 RESID 108 (F): CB 40.244 40.244 40.690 -0.446 RESID 108 (F): H 9.373 9.373 8.686 0.687 RESID 109 (S): N 121.198 121.198 119.557 1.641 RESID 109 (S): HA 4.582 4.582 4.748 -0.166 RESID 109 (S): C 175.060 175.060 173.380 1.680 RESID 109 (S): CA 58.928 58.928 57.460 1.468 RESID 109 (S): CB 64.213 64.213 64.841 -0.628 RESID 109 (S): H 8.694 8.694 8.254 0.440 RESID 110 (F): N 121.734 121.734 120.408 1.326 RESID 110 (F): HA 4.187 4.187 4.501 -0.314 RESID 110 (F): C 172.930 172.930 174.057 -1.127 RESID 110 (F): CA 57.749 57.749 56.055 1.694 RESID 110 (F): CB 38.497 38.497 38.910 -0.413 RESID 110 (F): H 8.965 8.965 8.507 0.458 RESID 111 (P): HA 3.349 3.349 3.584 -0.235 RESID 111 (P): CA 61.072 61.072 61.299 -0.227 RESID 112 (P): HA 4.318 4.318 4.272 0.046 RESID 112 (P): C 177.703 177.703 178.454 -0.751 RESID 112 (P): CA 63.589 63.589 63.308 0.281 RESID 112 (P): CB 31.758 31.758 31.511 0.247 RESID 113 (G): N 110.960 110.960 109.317 1.643 RESID 113 (G): C 174.074 174.074 175.052 -0.978 RESID 113 (G): CA 45.160 45.160 45.564 -0.404 RESID 113 (G): H 8.682 8.682 8.616 0.066 RESID 114 (F): N 120.992 120.992 120.476 0.516 RESID 114 (F): HA 4.310 4.310 4.366 -0.056 RESID 114 (F): C 174.567 174.567 176.143 -1.576 RESID 114 (F): CA 59.324 59.324 59.222 0.102 RESID 114 (F): CB 40.149 40.149 39.739 0.410 RESID 114 (F): H 7.771 7.771 7.819 -0.048 N HA C CA CB H RESID 43 (M): 2.443 -0.842 0.651 0.602 -2.054 -0.930 RESID 44 (G): 2.348 ----- 0.359 -0.202 ----- -0.297 RESID 45 (P): ----- 0.044 0.982 0.548 -0.104 ----- RESID 46 (Q): -2.317 0.100 0.715 -0.156 1.424 -0.013 RESID 47 (G): -2.403 ----- 0.569 0.240 ----- 0.249 RESID 48 (S): -2.838 -0.006 0.157 0.298 1.351 -0.103 RESID 49 (T): -1.797 0.163 -1.382 -1.650 0.505 0.120 RESID 50 (Q): 3.665 0.204 0.508 -0.307 2.085 -0.128 RESID 51 (N): 0.272 0.072 -0.941 -1.397 -0.206 0.467 RESID 52 (A): 0.466 -0.092 0.891 1.092 1.839 0.237 RESID 53 (L): -1.146 -0.279 0.528 1.135 -0.950 0.289 RESID 54 (R): 1.643 0.349 -0.213 -1.013 1.671 -0.397 RESID 55 (R): 3.680 0.173 0.222 -0.893 0.816 0.278 RESID 56 (T): 1.515 0.151 0.492 -0.892 0.180 0.362 RESID 57 (G): 1.368 ----- 0.606 0.965 ----- 0.507 RESID 58 (R): 0.797 0.108 0.805 -0.267 1.689 -0.121 RESID 59 (V): -1.069 -0.174 1.324 0.920 -2.517 0.472 RESID 60 (N): 0.356 0.284 0.757 -0.070 1.628 -0.021 RESID 61 (G): 1.983 ----- 0.401 1.192 ----- 0.193 RESID 62 (G): 0.355 ----- 0.004 0.549 ----- 0.288 RESID 63 (H): 0.821 0.107 -0.337 0.313 0.122 0.498 RESID 64 (P): ----- 0.027 0.128 0.140 0.097 ----- RESID 65 (V): 1.314 -0.410 0.395 2.743 -0.177 -0.070 RESID 66 (T): 5.471 0.126 0.507 -1.088 0.202 -0.436 RESID 67 (T): -0.622 -0.040 0.043 0.013 -0.270 0.399 RESID 68 (Q): 0.278 0.018 0.900 1.115 0.072 -0.529 RESID 69 (M): 1.325 -0.258 -0.876 0.705 2.702 -0.141 RESID 70 (V): -1.216 -0.148 0.009 -0.410 0.470 -0.045 RESID 71 (E): 0.282 -0.003 -0.001 -0.145 0.716 0.305 RESID 72 (T): -1.411 -0.006 0.068 0.350 -0.158 0.278 RESID 73 (V): -1.299 -0.191 -0.741 -0.115 0.171 -0.253 RESID 74 (Q): 0.693 -0.189 -0.481 0.211 1.006 0.464 RESID 75 (N): -4.299 -0.047 -1.521 -0.380 0.404 -0.741 RESID 76 (L): -0.640 0.059 -1.752 -1.415 0.952 -0.596 RESID 77 (A): 4.027 -0.037 -1.328 0.875 -0.859 -0.073 RESID 78 (P): ----- 0.039 0.845 1.046 0.463 ----- RESID 79 (N): -5.025 0.116 0.345 -0.093 -1.486 -0.314 RESID 80 (L): -1.159 0.160 0.172 -0.253 -0.104 -0.117 RESID 81 (H): 2.486 0.004 1.536 0.498 0.525 1.014 RESID 82 (P): ----- -0.102 0.513 1.004 0.037 ----- RESID 83 (E): 1.329 0.304 2.957 0.004 -0.159 4.018 RESID 84 (Q): -1.917 0.102 1.372 0.446 2.271 -0.110 RESID 85 (I): -0.181 -0.292 -0.527 1.150 0.315 0.163 RESID 86 (R): 0.093 -0.154 -1.216 1.244 0.563 1.277 RESID 87 (Y): -2.979 0.200 -0.146 0.307 0.271 -0.028 RESID 88 (S): -5.161 0.191 0.305 -0.886 -0.079 -0.681 RESID 89 (L): -3.626 0.086 0.453 -0.573 1.535 -0.303 RESID 90 (E): 0.943 -0.144 -1.621 -0.447 0.630 0.474 RESID 91 (N): -2.390 0.241 -0.604 -0.186 1.809 -0.534 RESID 92 (T): -0.176 -0.037 0.213 -1.175 0.583 1.071 RESID 93 (G): 1.732 ----- 0.335 0.594 ----- 0.325 RESID 94 (S): -3.402 0.078 -0.644 -0.591 -1.531 0.781 RESID 95 (V): 2.534 -0.236 -0.672 -0.479 0.415 0.008 RESID 96 (E): -1.572 -0.198 0.858 1.230 0.150 0.074 RESID 97 (E): -0.031 0.025 0.064 -0.263 0.834 -0.343 RESID 98 (T): 1.032 -0.285 -1.068 3.170 0.445 0.153 RESID 99 (V): -0.102 -0.344 -0.445 1.781 0.692 0.357 RESID 100 (E): 1.019 -0.109 0.510 0.433 -0.368 -0.105 RESID 101 (R): -0.383 -0.322 -0.161 1.068 0.059 -0.281 RESID 102 (Y): -3.964 0.026 2.076 0.423 -0.898 -0.050 RESID 103 (L): 3.757 0.216 0.970 0.164 0.311 1.066 RESID 104 (R): -2.824 0.116 -0.571 0.433 -0.033 0.375 RESID 105 (G): -2.828 ----- 0.073 -0.160 ----- -0.285 RESID 106 (D): 0.808 -0.218 -1.149 1.183 -1.526 -0.187 RESID 107 (E): 1.062 -0.019 1.620 -0.303 0.149 -0.071 RESID 108 (F): 6.818 -0.132 1.127 -0.351 -0.446 0.687 RESID 109 (S): 1.641 -0.166 1.680 1.468 -0.628 0.440 RESID 110 (F): 1.326 -0.314 -1.127 1.694 -0.413 0.458 RESID 111 (P): ----- -0.235 ----- -0.227 ----- ----- RESID 112 (P): ----- 0.046 -0.751 0.281 0.247 ----- RESID 113 (G): 1.643 ----- -0.978 -0.404 ----- 0.066 RESID 114 (F): 0.516 -0.056 -1.576 0.102 0.410 -0.048 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 66 Average Difference: -0.077 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 81 Average Difference: 0.022 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 72 Average Difference: -0.110 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 73 Average Difference: -0.243 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 64 Average Difference: -0.257 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 66 Average Difference: -0.149 +/- 0.653 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.226 0.131 RESID 42 (A): C 177.825 177.825 178.352 -0.527 RESID 42 (A): CA 52.674 52.674 53.112 -0.438 RESID 42 (A): CB 19.452 19.452 18.645 0.807 RESID 43 (M): N 119.667 119.667 116.792 2.875 RESID 43 (M): HA 4.549 4.549 4.065 0.484 RESID 43 (M): C 176.478 176.478 175.640 0.838 RESID 43 (M): CA 55.344 55.344 56.400 -1.056 RESID 43 (M): CB 33.129 33.129 31.169 1.960 RESID 43 (M): H 8.507 8.507 8.614 -0.107 RESID 44 (G): N 110.244 110.244 107.201 3.043 RESID 44 (G): C 172.009 172.009 172.252 -0.243 RESID 44 (G): CA 44.642 44.642 44.349 0.292 RESID 44 (G): H 8.251 8.251 7.819 0.432 RESID 45 (P): HA 4.433 4.433 4.599 -0.166 RESID 45 (P): C 177.510 177.510 176.683 0.827 RESID 45 (P): CA 63.405 63.405 62.444 0.960 RESID 45 (P): CB 32.106 32.106 32.644 -0.538 RESID 46 (Q): N 120.607 120.607 119.107 1.500 RESID 46 (Q): HA 4.346 4.346 4.175 0.171 RESID 46 (Q): C 176.687 176.687 175.768 0.919 RESID 46 (Q): CA 56.056 56.056 56.169 -0.113 RESID 46 (Q): CB 29.423 29.423 28.749 0.674 RESID 46 (Q): H 8.628 8.628 8.415 0.213 RESID 47 (G): N 110.011 110.011 106.976 3.035 RESID 47 (G): C 174.308 174.308 174.037 0.271 RESID 47 (G): CA 45.434 45.434 44.592 0.842 RESID 47 (G): H 8.411 8.411 8.395 0.016 RESID 48 (S): N 115.646 115.646 116.845 -1.199 RESID 48 (S): HA 4.542 4.542 4.534 0.008 RESID 48 (S): C 175.288 175.288 175.535 -0.247 RESID 48 (S): CA 58.437 58.437 58.434 0.002 RESID 48 (S): CB 63.965 63.965 63.152 0.813 RESID 48 (S): H 8.284 8.284 7.957 0.327 RESID 49 (T): N 115.928 115.928 121.846 -5.918 RESID 49 (T): HA 4.343 4.343 4.114 0.229 RESID 49 (T): C 174.948 174.948 174.388 0.560 RESID 49 (T): CA 62.294 62.294 63.294 -1.000 RESID 49 (T): CB 69.614 69.614 69.342 0.272 RESID 49 (T): H 8.282 8.282 8.736 -0.454 RESID 50 (Q): N 122.155 122.155 119.390 2.765 RESID 50 (Q): HA 4.387 4.387 4.079 0.308 RESID 50 (Q): C 176.071 176.071 174.917 1.154 RESID 50 (Q): CA 56.390 56.390 55.947 0.443 RESID 50 (Q): CB 29.226 29.226 27.895 1.331 RESID 50 (Q): H 8.401 8.401 8.425 -0.024 RESID 51 (N): N 119.604 119.604 116.893 2.711 RESID 51 (N): HA 4.638 4.638 4.615 0.023 RESID 51 (N): C 175.275 175.275 174.443 0.832 RESID 51 (N): CA 53.650 53.650 53.636 0.014 RESID 51 (N): CB 38.857 38.857 39.351 -0.494 RESID 51 (N): H 8.395 8.395 8.188 0.207 RESID 52 (A): N 124.054 124.054 122.005 2.049 RESID 52 (A): HA 4.262 4.262 4.682 -0.420 RESID 52 (A): C 177.915 177.915 176.094 1.821 RESID 52 (A): CA 53.091 53.091 51.753 1.338 RESID 52 (A): CB 19.174 19.174 20.890 -1.716 RESID 52 (A): H 8.227 8.227 8.290 -0.063 RESID 53 (L): N 120.325 120.325 116.864 3.461 RESID 53 (L): HA 4.292 4.292 4.818 -0.526 RESID 53 (L): C 177.531 177.531 176.362 1.169 RESID 53 (L): CA 55.443 55.443 54.733 0.709 RESID 53 (L): CB 42.207 42.207 42.345 -0.138 RESID 53 (L): H 8.097 8.097 8.809 -0.712 RESID 54 (R): N 121.409 121.409 119.394 2.015 RESID 54 (R): HA 4.333 4.333 4.586 -0.253 RESID 54 (R): C 176.332 176.332 174.830 1.502 RESID 54 (R): CA 56.187 56.187 55.238 0.949 RESID 54 (R): CB 30.736 30.736 31.850 -1.114 RESID 54 (R): H 8.155 8.155 8.026 0.129 RESID 55 (R): N 122.380 122.380 121.313 1.067 RESID 55 (R): HA 4.418 4.418 4.658 -0.240 RESID 55 (R): C 176.563 176.563 176.249 0.314 RESID 55 (R): CA 56.289 56.289 55.990 0.299 RESID 55 (R): CB 30.838 30.838 30.360 0.478 RESID 55 (R): H 8.389 8.389 8.726 -0.337 RESID 56 (T): N 114.693 114.693 118.798 -4.105 RESID 56 (T): HA 4.372 4.372 4.271 0.101 RESID 56 (T): C 175.062 175.062 174.627 0.435 RESID 56 (T): CA 61.926 61.926 62.324 -0.398 RESID 56 (T): CB 70.016 70.016 69.159 0.857 RESID 56 (T): H 8.204 8.204 8.649 -0.445 RESID 57 (G): N 111.042 111.042 110.024 1.018 RESID 57 (G): C 173.868 173.868 173.235 0.633 RESID 57 (G): CA 45.291 45.291 44.754 0.537 RESID 57 (G): H 8.424 8.424 7.989 0.435 RESID 58 (R): N 120.824 120.824 119.028 1.796 RESID 58 (R): HA 4.386 4.386 4.500 -0.114 RESID 58 (R): C 176.522 176.522 175.598 0.924 RESID 58 (R): CA 56.111 56.111 55.047 1.064 RESID 58 (R): CB 31.074 31.074 31.507 -0.433 RESID 58 (R): H 8.232 8.232 7.948 0.284 RESID 59 (V): N 121.437 121.437 120.692 0.745 RESID 59 (V): HA 4.120 4.120 4.163 -0.043 RESID 59 (V): C 176.022 176.022 176.654 -0.632 RESID 59 (V): CA 62.413 62.413 63.673 -1.260 RESID 59 (V): CB 32.815 32.815 32.360 0.455 RESID 59 (V): H 8.307 8.307 8.370 -0.063 RESID 60 (N): N 122.487 122.487 119.637 2.850 RESID 60 (N): HA 4.737 4.737 4.734 0.003 RESID 60 (N): C 175.521 175.521 175.363 0.158 RESID 60 (N): CA 53.375 53.375 52.838 0.537 RESID 60 (N): CB 39.098 39.098 37.827 1.271 RESID 60 (N): H 8.593 8.593 8.287 0.306 RESID 61 (G): N 109.681 109.681 108.479 1.202 RESID 61 (G): C 174.361 174.361 174.591 -0.230 RESID 61 (G): CA 45.499 45.499 44.220 1.279 RESID 61 (G): H 8.407 8.407 7.387 1.020 RESID 62 (G): N 108.197 108.197 108.319 -0.122 RESID 62 (G): C 173.866 173.866 174.120 -0.254 RESID 62 (G): CA 45.112 45.112 44.920 0.192 RESID 62 (G): H 8.209 8.209 8.449 -0.240 RESID 63 (H): N 121.370 121.370 117.861 3.509 RESID 63 (H): HA 4.799 4.799 4.901 -0.102 RESID 63 (H): C 173.562 173.562 173.536 0.026 RESID 63 (H): CA 54.846 54.846 54.013 0.833 RESID 63 (H): CB 30.172 30.172 32.446 -2.274 RESID 63 (H): H 8.587 8.587 7.695 0.892 RESID 64 (P): HA 4.461 4.461 4.574 -0.113 RESID 64 (P): C 176.406 176.406 176.518 -0.112 RESID 64 (P): CA 63.088 63.088 63.099 -0.011 RESID 64 (P): CB 32.003 32.003 31.872 0.131 RESID 65 (V): N 122.214 122.214 119.048 3.166 RESID 65 (V): HA 4.354 4.354 4.675 -0.321 RESID 65 (V): C 176.217 176.217 175.321 0.896 RESID 65 (V): CA 62.233 62.233 59.405 2.828 RESID 65 (V): CB 34.354 34.354 34.724 -0.370 RESID 65 (V): H 8.436 8.436 8.147 0.289 RESID 66 (T): N 118.215 118.215 111.786 6.429 RESID 66 (T): HA 4.844 4.844 4.793 0.051 RESID 66 (T): C 175.632 175.632 175.651 -0.019 RESID 66 (T): CA 59.250 59.250 60.091 -0.841 RESID 66 (T): CB 71.632 71.632 71.480 0.152 RESID 66 (T): H 7.765 7.765 7.990 -0.225 RESID 67 (T): N 116.809 116.809 116.295 0.514 RESID 67 (T): HA 3.846 3.846 3.973 -0.127 RESID 67 (T): C 176.323 176.323 176.666 -0.343 RESID 67 (T): CA 66.206 66.206 65.574 0.632 RESID 67 (T): CB 68.417 68.417 68.653 -0.236 RESID 67 (T): H 8.901 8.901 8.462 0.439 RESID 68 (Q): N 120.255 120.255 120.436 -0.181 RESID 68 (Q): HA 4.083 4.083 4.210 -0.127 RESID 68 (Q): C 179.056 179.056 178.149 0.907 RESID 68 (Q): CA 59.654 59.654 58.663 0.991 RESID 68 (Q): CB 27.931 27.931 27.776 0.155 RESID 68 (Q): H 8.290 8.290 8.875 -0.585 RESID 69 (M): N 120.434 120.434 118.761 1.673 RESID 69 (M): HA 3.918 3.918 4.165 -0.247 RESID 69 (M): C 177.390 177.390 178.101 -0.711 RESID 69 (M): CA 59.757 59.757 58.869 0.888 RESID 69 (M): CB 35.178 35.178 32.255 2.923 RESID 69 (M): H 7.718 7.718 7.998 -0.280 RESID 70 (V): N 118.137 118.137 119.877 -1.740 RESID 70 (V): HA 3.334 3.334 3.564 -0.230 RESID 70 (V): C 177.985 177.985 178.127 -0.142 RESID 70 (V): CA 66.374 66.374 66.364 0.010 RESID 70 (V): CB 31.689 31.689 30.642 1.048 RESID 70 (V): H 7.322 7.322 7.707 -0.385 RESID 71 (E): N 118.717 118.717 119.131 -0.414 RESID 71 (E): HA 3.932 3.932 3.911 0.021 RESID 71 (E): C 178.984 178.984 178.980 0.004 RESID 71 (E): CA 59.328 59.328 59.507 -0.179 RESID 71 (E): CB 29.582 29.582 28.831 0.751 RESID 71 (E): H 8.446 8.446 8.371 0.075 RESID 72 (T): N 116.413 116.413 117.776 -1.363 RESID 72 (T): HA 3.885 3.885 3.930 -0.045 RESID 72 (T): C 176.837 176.837 176.635 0.202 RESID 72 (T): CA 66.924 66.924 67.016 -0.092 RESID 72 (T): CB 68.594 68.594 68.454 0.140 RESID 72 (T): H 8.055 8.055 8.220 -0.165 RESID 73 (V): N 119.440 119.440 121.204 -1.764 RESID 73 (V): HA 3.361 3.361 3.432 -0.071 RESID 73 (V): C 177.119 177.119 177.656 -0.537 RESID 73 (V): CA 66.473 66.473 66.695 -0.223 RESID 73 (V): CB 30.913 30.913 31.329 -0.416 RESID 73 (V): H 7.521 7.521 7.744 -0.223 RESID 74 (Q): N 120.105 120.105 118.859 1.246 RESID 74 (Q): HA 3.641 3.641 3.938 -0.297 RESID 74 (Q): C 177.761 177.761 178.377 -0.616 RESID 74 (Q): CA 58.724 58.724 58.635 0.089 RESID 74 (Q): CB 29.297 29.297 28.244 1.053 RESID 74 (Q): H 8.884 8.884 8.322 0.562 RESID 75 (N): N 113.460 113.460 117.492 -4.032 RESID 75 (N): HA 4.362 4.362 4.461 -0.099 RESID 75 (N): C 176.122 176.122 177.484 -1.362 RESID 75 (N): CA 55.491 55.491 55.795 -0.304 RESID 75 (N): CB 38.972 38.972 38.709 0.263 RESID 75 (N): H 7.472 7.472 8.085 -0.613 RESID 76 (L): N 118.225 118.225 117.076 1.149 RESID 76 (L): HA 4.307 4.307 4.458 -0.151 RESID 76 (L): C 175.358 175.358 176.648 -1.290 RESID 76 (L): CA 55.378 55.378 55.777 -0.399 RESID 76 (L): CB 43.436 43.436 42.609 0.827 RESID 76 (L): H 7.130 7.130 7.591 -0.461 RESID 77 (A): N 122.753 122.753 119.712 3.041 RESID 77 (A): HA 4.446 4.446 4.567 -0.121 RESID 77 (A): C 173.976 173.976 175.068 -1.092 RESID 77 (A): CA 49.422 49.422 49.812 -0.390 RESID 77 (A): CB 17.383 17.383 18.480 -1.097 RESID 77 (A): H 7.784 7.784 7.723 0.061 RESID 78 (P): HA 4.386 4.386 4.442 -0.056 RESID 78 (P): C 177.311 177.311 176.871 0.440 RESID 78 (P): CA 64.598 64.598 63.932 0.666 RESID 78 (P): CB 32.141 32.141 31.925 0.216 RESID 79 (N): N 111.571 111.571 115.745 -4.174 RESID 79 (N): HA 4.754 4.754 4.604 0.150 RESID 79 (N): C 175.765 175.765 175.472 0.293 RESID 79 (N): CA 53.162 53.162 53.565 -0.403 RESID 79 (N): CB 37.882 37.882 39.153 -1.271 RESID 79 (N): H 7.868 7.868 8.233 -0.365 RESID 80 (L): N 119.219 119.219 118.505 0.714 RESID 80 (L): HA 4.368 4.368 4.278 0.090 RESID 80 (L): C 175.715 175.715 176.046 -0.331 RESID 80 (L): CA 53.849 53.849 53.570 0.279 RESID 80 (L): CB 43.172 43.172 43.109 0.063 RESID 80 (L): H 7.176 7.176 7.222 -0.046 RESID 81 (H): N 123.894 123.894 121.828 2.066 RESID 81 (H): HA 4.742 4.742 4.625 0.117 RESID 81 (H): C 176.185 176.185 175.137 1.048 RESID 81 (H): CA 55.492 55.492 55.486 0.006 RESID 81 (H): CB 33.176 33.176 31.994 1.181 RESID 81 (H): H 9.023 9.023 8.345 0.678 RESID 82 (P): HA 4.013 4.013 4.445 -0.432 RESID 82 (P): C 178.774 178.774 178.171 0.603 RESID 82 (P): CA 66.395 66.395 65.028 1.367 RESID 82 (P): CB 32.035 32.035 32.338 -0.303 RESID 83 (E): N 120.128 120.128 118.469 1.659 RESID 83 (E): HA 4.410 4.410 4.228 0.182 RESID 83 (E): C 181.651 181.651 178.801 2.850 RESID 83 (E): CA 59.229 59.229 58.963 0.266 RESID 83 (E): CB 29.296 29.296 30.141 -0.845 RESID 83 (E): H 11.938 11.938 8.590 3.348 RESID 84 (Q): N 117.052 117.052 119.158 -2.106 RESID 84 (Q): HA 3.981 3.981 3.837 0.144 RESID 84 (Q): C 179.958 179.958 178.627 1.331 RESID 84 (Q): CA 58.950 58.950 58.588 0.362 RESID 84 (Q): CB 30.670 30.670 28.325 2.345 RESID 84 (Q): H 7.467 7.467 7.380 0.087 RESID 85 (I): N 120.448 120.448 120.099 0.349 RESID 85 (I): HA 3.333 3.333 3.721 -0.388 RESID 85 (I): C 176.960 176.960 178.673 -1.713 RESID 85 (I): CA 66.528 66.528 65.391 1.137 RESID 85 (I): CB 37.812 37.812 37.633 0.179 RESID 85 (I): H 7.750 7.750 7.466 0.284 RESID 86 (R): N 119.593 119.593 120.095 -0.502 RESID 86 (R): HA 3.723 3.723 3.954 -0.231 RESID 86 (R): C 177.115 177.115 178.065 -0.950 RESID 86 (R): CA 60.819 60.819 59.391 1.428 RESID 86 (R): CB 30.226 30.226 29.197 1.029 RESID 86 (R): H 8.868 8.868 8.072 0.796 RESID 87 (Y): N 116.869 116.869 120.597 -3.728 RESID 87 (Y): HA 4.500 4.500 4.282 0.218 RESID 87 (Y): C 177.597 177.597 177.763 -0.166 RESID 87 (Y): CA 60.123 60.123 60.757 -0.634 RESID 87 (Y): CB 38.435 38.435 38.348 0.087 RESID 87 (Y): H 7.684 7.684 7.826 -0.142 RESID 88 (S): N 110.655 110.655 116.084 -5.429 RESID 88 (S): HA 4.155 4.155 3.904 0.251 RESID 88 (S): C 177.666 177.666 176.743 0.923 RESID 88 (S): CA 61.207 61.207 61.756 -0.549 RESID 88 (S): CB 62.880 62.880 62.412 0.468 RESID 88 (S): H 7.510 7.510 8.618 -1.108 RESID 89 (L): N 119.356 119.356 123.229 -3.873 RESID 89 (L): HA 4.193 4.193 4.160 0.033 RESID 89 (L): C 180.057 180.057 179.924 0.133 RESID 89 (L): CA 57.377 57.377 57.735 -0.358 RESID 89 (L): CB 43.345 43.345 41.462 1.883 RESID 89 (L): H 8.522 8.522 8.576 -0.054 RESID 90 (E): N 120.190 120.190 118.853 1.337 RESID 90 (E): HA 4.116 4.116 4.223 -0.107 RESID 90 (E): C 177.812 177.812 178.960 -1.148 RESID 90 (E): CA 59.042 59.042 59.194 -0.152 RESID 90 (E): CB 29.992 29.992 29.401 0.591 RESID 90 (E): H 8.511 8.511 7.924 0.587 RESID 91 (N): N 115.736 115.736 116.028 -0.292 RESID 91 (N): HA 4.686 4.686 4.560 0.126 RESID 91 (N): C 177.109 177.109 176.886 0.223 RESID 91 (N): CA 55.690 55.690 55.491 0.199 RESID 91 (N): CB 40.486 40.486 38.837 1.649 RESID 91 (N): H 7.465 7.465 7.844 -0.379 RESID 92 (T): N 110.330 110.330 109.907 0.423 RESID 92 (T): HA 4.142 4.142 4.280 -0.138 RESID 92 (T): C 176.599 176.599 175.941 0.658 RESID 92 (T): CA 62.581 62.581 63.002 -0.421 RESID 92 (T): CB 70.198 70.198 70.197 0.001 RESID 92 (T): H 9.251 9.251 8.143 1.108 RESID 93 (G): N 112.211 112.211 110.334 1.877 RESID 93 (G): C 174.132 174.132 173.911 0.221 RESID 93 (G): CA 45.671 45.671 45.044 0.627 RESID 93 (G): H 8.682 8.682 8.212 0.470 RESID 94 (S): N 111.808 111.808 115.332 -3.524 RESID 94 (S): HA 4.784 4.784 4.747 0.037 RESID 94 (S): C 173.862 173.862 174.540 -0.678 RESID 94 (S): CA 56.221 56.221 56.788 -0.567 RESID 94 (S): CB 64.454 64.454 66.345 -1.891 RESID 94 (S): H 8.058 8.058 7.319 0.739 RESID 95 (V): N 129.818 129.818 125.587 4.231 RESID 95 (V): HA 3.357 3.357 3.618 -0.261 RESID 95 (V): C 176.909 176.909 177.433 -0.524 RESID 95 (V): CA 66.806 66.806 67.386 -0.580 RESID 95 (V): CB 32.319 32.319 31.675 0.644 RESID 95 (V): H 8.983 8.983 8.889 0.094 RESID 96 (E): N 117.745 117.745 119.151 -1.406 RESID 96 (E): HA 3.824 3.824 3.858 -0.034 RESID 96 (E): C 179.126 179.126 178.421 0.705 RESID 96 (E): CA 60.825 60.825 59.854 0.971 RESID 96 (E): CB 29.009 29.009 28.230 0.779 RESID 96 (E): H 8.673 8.673 8.783 -0.110 RESID 97 (E): N 120.049 120.049 119.061 0.988 RESID 97 (E): HA 4.146 4.146 4.168 -0.022 RESID 97 (E): C 178.947 178.947 178.852 0.095 RESID 97 (E): CA 58.941 58.941 59.015 -0.074 RESID 97 (E): CB 29.744 29.744 28.964 0.780 RESID 97 (E): H 8.125 8.125 8.635 -0.510 RESID 98 (T): N 118.623 118.623 117.389 1.234 RESID 98 (T): HA 3.805 3.805 4.123 -0.318 RESID 98 (T): C 175.676 175.676 177.257 -1.581 RESID 98 (T): CA 70.162 70.162 67.263 2.899 RESID 98 (T): CB 69.317 69.317 68.526 0.791 RESID 98 (T): H 8.038 8.038 7.683 0.355 RESID 99 (V): N 120.683 120.683 120.836 -0.153 RESID 99 (V): HA 3.541 3.541 3.853 -0.312 RESID 99 (V): C 177.456 177.456 177.708 -0.252 RESID 99 (V): CA 67.924 67.924 66.404 1.520 RESID 99 (V): CB 31.566 31.566 30.807 0.759 RESID 99 (V): H 8.724 8.724 8.450 0.274 RESID 100 (E): N 120.914 120.914 120.100 0.814 RESID 100 (E): HA 4.014 4.014 4.141 -0.127 RESID 100 (E): C 179.857 179.857 179.342 0.515 RESID 100 (E): CA 60.220 60.220 59.839 0.381 RESID 100 (E): CB 29.208 29.208 29.487 -0.279 RESID 100 (E): H 8.324 8.324 8.292 0.032 RESID 101 (R): N 118.451 118.451 118.098 0.353 RESID 101 (R): HA 3.873 3.873 4.143 -0.270 RESID 101 (R): C 178.078 178.078 178.214 -0.136 RESID 101 (R): CA 59.978 59.978 59.106 0.872 RESID 101 (R): CB 29.946 29.946 29.783 0.163 RESID 101 (R): H 8.197 8.197 8.566 -0.369 RESID 102 (Y): N 119.888 119.888 123.774 -3.886 RESID 102 (Y): HA 4.475 4.475 4.415 0.060 RESID 102 (Y): C 180.056 180.056 178.054 2.002 RESID 102 (Y): CA 61.526 61.526 61.115 0.411 RESID 102 (Y): CB 37.516 37.516 38.401 -0.885 RESID 102 (Y): H 8.180 8.180 8.201 -0.021 RESID 103 (L): N 122.091 122.091 118.417 3.674 RESID 103 (L): HA 3.831 3.831 3.585 0.246 RESID 103 (L): C 178.973 178.973 178.127 0.846 RESID 103 (L): CA 57.425 57.425 57.274 0.151 RESID 103 (L): CB 41.622 41.622 41.305 0.317 RESID 103 (L): H 9.050 9.050 8.182 0.868 RESID 104 (R): N 116.388 116.388 119.702 -3.314 RESID 104 (R): HA 4.376 4.376 4.283 0.093 RESID 104 (R): C 176.877 176.877 177.245 -0.368 RESID 104 (R): CA 56.572 56.572 56.365 0.207 RESID 104 (R): CB 30.478 30.478 30.757 -0.279 RESID 104 (R): H 7.888 7.888 7.732 0.156 RESID 105 (G): N 107.432 107.432 108.956 -1.524 RESID 105 (G): C 174.796 174.796 174.373 0.423 RESID 105 (G): CA 45.332 45.332 44.877 0.455 RESID 105 (G): H 7.688 7.688 7.948 -0.260 RESID 106 (D): N 121.505 121.505 120.679 0.826 RESID 106 (D): HA 4.381 4.381 4.630 -0.249 RESID 106 (D): C 175.595 175.595 176.516 -0.921 RESID 106 (D): CA 55.037 55.037 54.511 0.526 RESID 106 (D): CB 40.571 40.571 42.392 -1.821 RESID 106 (D): H 7.878 7.878 8.161 -0.283 RESID 107 (E): N 119.581 119.581 118.757 0.824 RESID 107 (E): HA 4.382 4.382 4.549 -0.167 RESID 107 (E): C 177.123 177.123 175.706 1.417 RESID 107 (E): CA 56.475 56.475 56.352 0.123 RESID 107 (E): CB 30.522 30.522 30.675 -0.153 RESID 107 (E): H 8.394 8.394 8.521 -0.127 RESID 108 (F): N 126.975 126.975 120.244 6.731 RESID 108 (F): HA 4.622 4.622 4.774 -0.152 RESID 108 (F): C 176.186 176.186 175.184 1.002 RESID 108 (F): CA 57.230 57.230 57.363 -0.133 RESID 108 (F): CB 40.244 40.244 40.791 -0.547 RESID 108 (F): H 9.373 9.373 8.698 0.675 RESID 109 (S): N 121.198 121.198 119.162 2.036 RESID 109 (S): HA 4.582 4.582 4.637 -0.055 RESID 109 (S): C 175.060 175.060 173.280 1.780 RESID 109 (S): CA 58.928 58.928 58.529 0.399 RESID 109 (S): CB 64.213 64.213 65.056 -0.843 RESID 109 (S): H 8.694 8.694 8.514 0.180 RESID 110 (F): N 121.734 121.734 120.216 1.518 RESID 110 (F): HA 4.187 4.187 4.512 -0.325 RESID 110 (F): C 172.930 172.930 173.574 -0.644 RESID 110 (F): CA 57.749 57.749 56.586 1.163 RESID 110 (F): CB 38.497 38.497 39.123 -0.626 RESID 110 (F): H 8.965 8.965 8.739 0.226 RESID 111 (P): HA 3.349 3.349 4.229 -0.880 RESID 111 (P): CA 61.072 61.072 61.403 -0.331 RESID 112 (P): HA 4.318 4.318 4.270 0.048 RESID 112 (P): C 177.703 177.703 177.902 -0.199 RESID 112 (P): CA 63.589 63.589 63.925 -0.336 RESID 112 (P): CB 31.758 31.758 31.405 0.353 RESID 113 (G): N 110.960 110.960 112.868 -1.908 RESID 113 (G): C 174.074 174.074 175.003 -0.929 RESID 113 (G): CA 45.160 45.160 45.032 0.128 RESID 113 (G): H 8.682 8.682 8.600 0.082 RESID 114 (F): N 120.992 120.992 120.434 0.558 RESID 114 (F): HA 4.310 4.310 4.389 -0.079 RESID 114 (F): C 174.567 174.567 176.524 -1.957 RESID 114 (F): CA 59.324 59.324 59.886 -0.562 RESID 114 (F): CB 40.149 40.149 39.975 0.174 RESID 114 (F): H 7.771 7.771 7.996 -0.225 N HA C CA CB H RESID 43 (M): 2.875 0.484 0.838 -1.056 1.960 -0.107 RESID 44 (G): 3.043 ----- -0.243 0.292 ----- 0.432 RESID 45 (P): ----- -0.166 0.827 0.960 -0.538 ----- RESID 46 (Q): 1.500 0.171 0.919 -0.113 0.674 0.213 RESID 47 (G): 3.035 ----- 0.271 0.842 ----- 0.016 RESID 48 (S): -1.199 0.008 -0.247 0.002 0.813 0.327 RESID 49 (T): -5.918 0.229 0.560 -1.000 0.272 -0.454 RESID 50 (Q): 2.765 0.308 1.154 0.443 1.331 -0.024 RESID 51 (N): 2.711 0.023 0.832 0.014 -0.494 0.207 RESID 52 (A): 2.049 -0.420 1.821 1.338 -1.716 -0.063 RESID 53 (L): 3.461 -0.526 1.169 0.709 -0.138 -0.712 RESID 54 (R): 2.015 -0.253 1.502 0.949 -1.114 0.129 RESID 55 (R): 1.067 -0.240 0.314 0.299 0.478 -0.337 RESID 56 (T): -4.105 0.101 0.435 -0.398 0.857 -0.445 RESID 57 (G): 1.018 ----- 0.633 0.537 ----- 0.435 RESID 58 (R): 1.796 -0.114 0.924 1.064 -0.433 0.284 RESID 59 (V): 0.745 -0.043 -0.632 -1.260 0.455 -0.063 RESID 60 (N): 2.850 0.003 0.158 0.537 1.271 0.306 RESID 61 (G): 1.202 ----- -0.230 1.279 ----- 1.020 RESID 62 (G): -0.122 ----- -0.254 0.192 ----- -0.240 RESID 63 (H): 3.509 -0.102 0.026 0.833 -2.274 0.892 RESID 64 (P): ----- -0.113 -0.112 -0.011 0.131 ----- RESID 65 (V): 3.166 -0.321 0.896 2.828 -0.370 0.289 RESID 66 (T): 6.429 0.051 -0.019 -0.841 0.152 -0.225 RESID 67 (T): 0.514 -0.127 -0.343 0.632 -0.236 0.439 RESID 68 (Q): -0.181 -0.127 0.907 0.991 0.155 -0.585 RESID 69 (M): 1.673 -0.247 -0.711 0.888 2.923 -0.280 RESID 70 (V): -1.740 -0.230 -0.142 0.010 1.048 -0.385 RESID 71 (E): -0.414 0.021 0.004 -0.179 0.751 0.075 RESID 72 (T): -1.363 -0.045 0.202 -0.092 0.140 -0.165 RESID 73 (V): -1.764 -0.071 -0.537 -0.223 -0.416 -0.223 RESID 74 (Q): 1.246 -0.297 -0.616 0.089 1.053 0.562 RESID 75 (N): -4.032 -0.099 -1.362 -0.304 0.263 -0.613 RESID 76 (L): 1.149 -0.151 -1.290 -0.399 0.827 -0.461 RESID 77 (A): 3.041 -0.121 -1.092 -0.390 -1.097 0.061 RESID 78 (P): ----- -0.056 0.440 0.666 0.216 ----- RESID 79 (N): -4.174 0.150 0.293 -0.403 -1.271 -0.365 RESID 80 (L): 0.714 0.090 -0.331 0.279 0.063 -0.046 RESID 81 (H): 2.066 0.117 1.048 0.006 1.181 0.678 RESID 82 (P): ----- -0.432 0.603 1.367 -0.303 ----- RESID 83 (E): 1.659 0.182 2.850 0.266 -0.845 3.348 RESID 84 (Q): -2.106 0.144 1.331 0.362 2.345 0.087 RESID 85 (I): 0.349 -0.388 -1.713 1.137 0.179 0.284 RESID 86 (R): -0.502 -0.231 -0.950 1.428 1.029 0.796 RESID 87 (Y): -3.728 0.218 -0.166 -0.634 0.087 -0.142 RESID 88 (S): -5.429 0.251 0.923 -0.549 0.468 -1.108 RESID 89 (L): -3.873 0.033 0.133 -0.358 1.883 -0.054 RESID 90 (E): 1.337 -0.107 -1.148 -0.152 0.591 0.587 RESID 91 (N): -0.292 0.126 0.223 0.199 1.649 -0.379 RESID 92 (T): 0.423 -0.138 0.658 -0.421 0.001 1.108 RESID 93 (G): 1.877 ----- 0.221 0.627 ----- 0.470 RESID 94 (S): -3.524 0.037 -0.678 -0.567 -1.891 0.739 RESID 95 (V): 4.231 -0.261 -0.524 -0.580 0.644 0.094 RESID 96 (E): -1.406 -0.034 0.705 0.971 0.779 -0.110 RESID 97 (E): 0.988 -0.022 0.095 -0.074 0.780 -0.510 RESID 98 (T): 1.234 -0.318 -1.581 2.899 0.791 0.355 RESID 99 (V): -0.153 -0.312 -0.252 1.520 0.759 0.274 RESID 100 (E): 0.814 -0.127 0.515 0.381 -0.279 0.032 RESID 101 (R): 0.353 -0.270 -0.136 0.872 0.163 -0.369 RESID 102 (Y): -3.886 0.060 2.002 0.411 -0.885 -0.021 RESID 103 (L): 3.674 0.246 0.846 0.151 0.317 0.868 RESID 104 (R): -3.314 0.093 -0.368 0.207 -0.279 0.156 RESID 105 (G): -1.524 ----- 0.423 0.455 ----- -0.260 RESID 106 (D): 0.826 -0.249 -0.921 0.526 -1.821 -0.283 RESID 107 (E): 0.824 -0.167 1.417 0.123 -0.153 -0.127 RESID 108 (F): 6.731 -0.152 1.002 -0.133 -0.547 0.675 RESID 109 (S): 2.036 -0.055 1.780 0.399 -0.843 0.180 RESID 110 (F): 1.518 -0.325 -0.644 1.163 -0.626 0.226 RESID 111 (P): ----- -0.880 ----- -0.331 ----- ----- RESID 112 (P): ----- 0.048 -0.199 -0.336 0.353 ----- RESID 113 (G): -1.908 ----- -0.929 0.128 ----- 0.082 RESID 114 (F): 0.558 -0.079 -1.957 -0.562 0.174 -0.225 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 66 Average Difference: -0.431 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 81 Average Difference: 0.055 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 72 Average Difference: -0.153 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 73 Average Difference: -0.280 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 64 Average Difference: -0.191 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 66 Average Difference: -0.111 +/- 0.597 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.389 -0.032 RESID 42 (A): C 177.825 177.825 177.924 -0.099 RESID 42 (A): CA 52.674 52.674 52.065 0.609 RESID 42 (A): CB 19.452 19.452 17.948 1.504 RESID 43 (M): N 119.667 119.667 117.790 1.877 RESID 43 (M): HA 4.549 4.549 4.306 0.243 RESID 43 (M): C 176.478 176.478 176.769 -0.291 RESID 43 (M): CA 55.344 55.344 54.899 0.445 RESID 43 (M): CB 33.129 33.129 32.659 0.470 RESID 43 (M): H 8.507 8.507 7.862 0.645 RESID 44 (G): N 110.244 110.244 107.226 3.018 RESID 44 (G): C 172.009 172.009 173.425 -1.416 RESID 44 (G): CA 44.642 44.642 44.229 0.413 RESID 44 (G): H 8.251 8.251 8.219 0.032 RESID 45 (P): HA 4.433 4.433 4.523 -0.090 RESID 45 (P): C 177.510 177.510 176.219 1.291 RESID 45 (P): CA 63.405 63.405 63.232 0.173 RESID 45 (P): CB 32.106 32.106 31.990 0.116 RESID 46 (Q): N 120.607 120.607 117.584 3.023 RESID 46 (Q): HA 4.346 4.346 4.521 -0.175 RESID 46 (Q): C 176.687 176.687 175.752 0.935 RESID 46 (Q): CA 56.056 56.056 55.254 0.802 RESID 46 (Q): CB 29.423 29.423 28.691 0.732 RESID 46 (Q): H 8.628 8.628 8.081 0.547 RESID 47 (G): N 110.011 110.011 109.475 0.536 RESID 47 (G): C 174.308 174.308 173.727 0.581 RESID 47 (G): CA 45.434 45.434 44.375 1.059 RESID 47 (G): H 8.411 8.411 7.946 0.465 RESID 48 (S): N 115.646 115.646 114.017 1.629 RESID 48 (S): HA 4.542 4.542 4.848 -0.306 RESID 48 (S): C 175.288 175.288 173.915 1.373 RESID 48 (S): CA 58.437 58.437 57.916 0.521 RESID 48 (S): CB 63.965 63.965 65.178 -1.213 RESID 48 (S): H 8.284 8.284 8.171 0.113 RESID 49 (T): N 115.928 115.928 114.198 1.730 RESID 49 (T): HA 4.343 4.343 4.340 0.003 RESID 49 (T): C 174.948 174.948 173.826 1.122 RESID 49 (T): CA 62.294 62.294 62.608 -0.314 RESID 49 (T): CB 69.614 69.614 69.525 0.089 RESID 49 (T): H 8.282 8.282 8.204 0.078 RESID 50 (Q): N 122.155 122.155 122.503 -0.348 RESID 50 (Q): HA 4.387 4.387 4.341 0.046 RESID 50 (Q): C 176.071 176.071 175.389 0.682 RESID 50 (Q): CA 56.390 56.390 56.441 -0.050 RESID 50 (Q): CB 29.226 29.226 29.410 -0.184 RESID 50 (Q): H 8.401 8.401 8.036 0.365 RESID 51 (N): N 119.604 119.604 118.458 1.146 RESID 51 (N): HA 4.638 4.638 4.591 0.047 RESID 51 (N): C 175.275 175.275 175.129 0.146 RESID 51 (N): CA 53.650 53.650 53.258 0.392 RESID 51 (N): CB 38.857 38.857 38.986 -0.129 RESID 51 (N): H 8.395 8.395 8.401 -0.006 RESID 52 (A): N 124.054 124.054 123.383 0.671 RESID 52 (A): HA 4.262 4.262 4.685 -0.423 RESID 52 (A): C 177.915 177.915 175.688 2.227 RESID 52 (A): CA 53.091 53.091 52.043 1.048 RESID 52 (A): CB 19.174 19.174 19.838 -0.664 RESID 52 (A): H 8.227 8.227 7.987 0.240 RESID 53 (L): N 120.325 120.325 120.704 -0.379 RESID 53 (L): HA 4.292 4.292 4.668 -0.376 RESID 53 (L): C 177.531 177.531 175.401 2.130 RESID 53 (L): CA 55.443 55.443 53.373 2.070 RESID 53 (L): CB 42.207 42.207 44.066 -1.859 RESID 53 (L): H 8.097 8.097 7.571 0.526 RESID 54 (R): N 121.409 121.409 121.362 0.047 RESID 54 (R): HA 4.333 4.333 4.273 0.060 RESID 54 (R): C 176.332 176.332 176.349 -0.017 RESID 54 (R): CA 56.187 56.187 56.281 -0.094 RESID 54 (R): CB 30.736 30.736 30.115 0.621 RESID 54 (R): H 8.155 8.155 8.426 -0.271 RESID 55 (R): N 122.380 122.380 125.431 -3.051 RESID 55 (R): HA 4.418 4.418 4.209 0.209 RESID 55 (R): C 176.563 176.563 176.033 0.530 RESID 55 (R): CA 56.289 56.289 57.359 -1.070 RESID 55 (R): CB 30.838 30.838 29.775 1.063 RESID 55 (R): H 8.389 8.389 8.554 -0.165 RESID 56 (T): N 114.693 114.693 116.035 -1.342 RESID 56 (T): HA 4.372 4.372 4.462 -0.090 RESID 56 (T): C 175.062 175.062 173.735 1.327 RESID 56 (T): CA 61.926 61.926 61.821 0.105 RESID 56 (T): CB 70.016 70.016 70.331 -0.315 RESID 56 (T): H 8.204 8.204 8.104 0.100 RESID 57 (G): N 111.042 111.042 111.336 -0.294 RESID 57 (G): C 173.868 173.868 172.861 1.007 RESID 57 (G): CA 45.291 45.291 45.104 0.187 RESID 57 (G): H 8.424 8.424 8.596 -0.172 RESID 58 (R): N 120.824 120.824 120.342 0.482 RESID 58 (R): HA 4.386 4.386 4.825 -0.439 RESID 58 (R): C 176.522 176.522 174.740 1.782 RESID 58 (R): CA 56.111 56.111 55.781 0.330 RESID 58 (R): CB 31.074 31.074 32.594 -1.520 RESID 58 (R): H 8.232 8.232 8.307 -0.075 RESID 59 (V): N 121.437 121.437 122.129 -0.692 RESID 59 (V): HA 4.120 4.120 4.351 -0.231 RESID 59 (V): C 176.022 176.022 174.381 1.641 RESID 59 (V): CA 62.413 62.413 61.356 1.057 RESID 59 (V): CB 32.815 32.815 34.087 -1.272 RESID 59 (V): H 8.307 8.307 8.395 -0.088 RESID 60 (N): N 122.487 122.487 120.203 2.284 RESID 60 (N): HA 4.737 4.737 5.412 -0.675 RESID 60 (N): C 175.521 175.521 174.708 0.813 RESID 60 (N): CA 53.375 53.375 52.901 0.474 RESID 60 (N): CB 39.098 39.098 41.065 -1.967 RESID 60 (N): H 8.593 8.593 8.268 0.325 RESID 61 (G): N 109.681 109.681 106.845 2.836 RESID 61 (G): C 174.361 174.361 174.032 0.329 RESID 61 (G): CA 45.499 45.499 45.721 -0.222 RESID 61 (G): H 8.407 8.407 8.556 -0.149 RESID 62 (G): N 108.197 108.197 107.896 0.301 RESID 62 (G): C 173.866 173.866 172.364 1.502 RESID 62 (G): CA 45.112 45.112 44.788 0.324 RESID 62 (G): H 8.209 8.209 7.298 0.911 RESID 63 (H): N 121.370 121.370 121.540 -0.170 RESID 63 (H): HA 4.799 4.799 5.053 -0.254 RESID 63 (H): C 173.562 173.562 173.402 0.160 RESID 63 (H): CA 54.846 54.846 53.381 1.465 RESID 63 (H): CB 30.172 30.172 32.025 -1.853 RESID 63 (H): H 8.587 8.587 8.124 0.463 RESID 64 (P): HA 4.461 4.461 4.593 -0.132 RESID 64 (P): C 176.406 176.406 176.059 0.347 RESID 64 (P): CA 63.088 63.088 62.795 0.293 RESID 64 (P): CB 32.003 32.003 32.338 -0.335 RESID 65 (V): N 122.214 122.214 117.394 4.820 RESID 65 (V): HA 4.354 4.354 4.692 -0.338 RESID 65 (V): C 176.217 176.217 175.462 0.755 RESID 65 (V): CA 62.233 62.233 60.139 2.094 RESID 65 (V): CB 34.354 34.354 34.908 -0.554 RESID 65 (V): H 8.436 8.436 8.112 0.324 RESID 66 (T): N 118.215 118.215 115.395 2.820 RESID 66 (T): HA 4.844 4.844 4.748 0.096 RESID 66 (T): C 175.632 175.632 175.325 0.307 RESID 66 (T): CA 59.250 59.250 60.075 -0.825 RESID 66 (T): CB 71.632 71.632 70.694 0.939 RESID 66 (T): H 7.765 7.765 8.273 -0.508 RESID 67 (T): N 116.809 116.809 116.903 -0.094 RESID 67 (T): HA 3.846 3.846 3.994 -0.148 RESID 67 (T): C 176.323 176.323 176.407 -0.084 RESID 67 (T): CA 66.206 66.206 66.117 0.089 RESID 67 (T): CB 68.417 68.417 68.507 -0.090 RESID 67 (T): H 8.901 8.901 8.484 0.417 RESID 68 (Q): N 120.255 120.255 119.835 0.420 RESID 68 (Q): HA 4.083 4.083 4.268 -0.185 RESID 68 (Q): C 179.056 179.056 178.071 0.985 RESID 68 (Q): CA 59.654 59.654 58.892 0.762 RESID 68 (Q): CB 27.931 27.931 27.738 0.193 RESID 68 (Q): H 8.290 8.290 8.925 -0.635 RESID 69 (M): N 120.434 120.434 119.289 1.145 RESID 69 (M): HA 3.918 3.918 4.174 -0.256 RESID 69 (M): C 177.390 177.390 178.159 -0.769 RESID 69 (M): CA 59.757 59.757 59.136 0.621 RESID 69 (M): CB 35.178 35.178 32.220 2.958 RESID 69 (M): H 7.718 7.718 7.501 0.217 RESID 70 (V): N 118.137 118.137 119.047 -0.910 RESID 70 (V): HA 3.334 3.334 3.571 -0.237 RESID 70 (V): C 177.985 177.985 177.969 0.016 RESID 70 (V): CA 66.374 66.374 67.039 -0.665 RESID 70 (V): CB 31.689 31.689 31.172 0.517 RESID 70 (V): H 7.322 7.322 7.495 -0.173 RESID 71 (E): N 118.717 118.717 117.968 0.749 RESID 71 (E): HA 3.932 3.932 3.936 -0.004 RESID 71 (E): C 178.984 178.984 179.156 -0.172 RESID 71 (E): CA 59.328 59.328 59.427 -0.099 RESID 71 (E): CB 29.582 29.582 28.894 0.688 RESID 71 (E): H 8.446 8.446 8.314 0.132 RESID 72 (T): N 116.413 116.413 117.423 -1.010 RESID 72 (T): HA 3.885 3.885 3.961 -0.076 RESID 72 (T): C 176.837 176.837 176.756 0.081 RESID 72 (T): CA 66.924 66.924 66.491 0.433 RESID 72 (T): CB 68.594 68.594 68.568 0.026 RESID 72 (T): H 8.055 8.055 8.127 -0.072 RESID 73 (V): N 119.440 119.440 121.405 -1.965 RESID 73 (V): HA 3.361 3.361 3.528 -0.167 RESID 73 (V): C 177.119 177.119 177.755 -0.636 RESID 73 (V): CA 66.473 66.473 67.152 -0.679 RESID 73 (V): CB 30.913 30.913 31.073 -0.160 RESID 73 (V): H 7.521 7.521 7.820 -0.299 RESID 74 (Q): N 120.105 120.105 119.139 0.966 RESID 74 (Q): HA 3.641 3.641 3.945 -0.304 RESID 74 (Q): C 177.761 177.761 178.247 -0.486 RESID 74 (Q): CA 58.724 58.724 58.644 0.080 RESID 74 (Q): CB 29.297 29.297 28.256 1.041 RESID 74 (Q): H 8.884 8.884 8.168 0.716 RESID 75 (N): N 113.460 113.460 117.715 -4.255 RESID 75 (N): HA 4.362 4.362 4.416 -0.054 RESID 75 (N): C 176.122 176.122 177.580 -1.458 RESID 75 (N): CA 55.491 55.491 55.879 -0.388 RESID 75 (N): CB 38.972 38.972 38.632 0.340 RESID 75 (N): H 7.472 7.472 8.206 -0.734 RESID 76 (L): N 118.225 118.225 118.041 0.184 RESID 76 (L): HA 4.307 4.307 4.297 0.010 RESID 76 (L): C 175.358 175.358 176.957 -1.599 RESID 76 (L): CA 55.378 55.378 56.454 -1.076 RESID 76 (L): CB 43.436 43.436 42.542 0.894 RESID 76 (L): H 7.130 7.130 7.631 -0.501 RESID 77 (A): N 122.753 122.753 119.019 3.734 RESID 77 (A): HA 4.446 4.446 4.331 0.115 RESID 77 (A): C 173.976 173.976 175.155 -1.179 RESID 77 (A): CA 49.422 49.422 48.777 0.645 RESID 77 (A): CB 17.383 17.383 18.308 -0.925 RESID 77 (A): H 7.784 7.784 7.917 -0.133 RESID 78 (P): HA 4.386 4.386 4.432 -0.046 RESID 78 (P): C 177.311 177.311 176.383 0.928 RESID 78 (P): CA 64.598 64.598 63.395 1.203 RESID 78 (P): CB 32.141 32.141 31.662 0.479 RESID 79 (N): N 111.571 111.571 116.403 -4.832 RESID 79 (N): HA 4.754 4.754 4.703 0.051 RESID 79 (N): C 175.765 175.765 174.865 0.900 RESID 79 (N): CA 53.162 53.162 53.111 0.051 RESID 79 (N): CB 37.882 37.882 39.247 -1.365 RESID 79 (N): H 7.868 7.868 8.424 -0.556 RESID 80 (L): N 119.219 119.219 120.338 -1.119 RESID 80 (L): HA 4.368 4.368 4.463 -0.095 RESID 80 (L): C 175.715 175.715 175.351 0.364 RESID 80 (L): CA 53.849 53.849 53.637 0.212 RESID 80 (L): CB 43.172 43.172 44.242 -1.070 RESID 80 (L): H 7.176 7.176 7.178 -0.002 RESID 81 (H): N 123.894 123.894 121.717 2.177 RESID 81 (H): HA 4.742 4.742 4.757 -0.015 RESID 81 (H): C 176.185 176.185 174.611 1.574 RESID 81 (H): CA 55.492 55.492 55.464 0.028 RESID 81 (H): CB 33.176 33.176 32.744 0.432 RESID 81 (H): H 9.023 9.023 8.681 0.342 RESID 82 (P): HA 4.013 4.013 4.309 -0.296 RESID 82 (P): C 178.774 178.774 178.286 0.488 RESID 82 (P): CA 66.395 66.395 65.224 1.171 RESID 82 (P): CB 32.035 32.035 32.174 -0.139 RESID 83 (E): N 120.128 120.128 119.053 1.075 RESID 83 (E): HA 4.410 4.410 4.280 0.130 RESID 83 (E): C 181.651 181.651 178.682 2.969 RESID 83 (E): CA 59.229 59.229 58.936 0.293 RESID 83 (E): CB 29.296 29.296 29.549 -0.253 RESID 83 (E): H 11.938 11.938 8.419 3.519 RESID 84 (Q): N 117.052 117.052 119.472 -2.420 RESID 84 (Q): HA 3.981 3.981 3.931 0.050 RESID 84 (Q): C 179.958 179.958 178.834 1.124 RESID 84 (Q): CA 58.950 58.950 58.625 0.325 RESID 84 (Q): CB 30.670 30.670 28.470 2.200 RESID 84 (Q): H 7.467 7.467 7.661 -0.194 RESID 85 (I): N 120.448 120.448 120.666 -0.218 RESID 85 (I): HA 3.333 3.333 3.637 -0.304 RESID 85 (I): C 176.960 176.960 177.200 -0.240 RESID 85 (I): CA 66.528 66.528 65.315 1.213 RESID 85 (I): CB 37.812 37.812 37.333 0.479 RESID 85 (I): H 7.750 7.750 7.597 0.153 RESID 86 (R): N 119.593 119.593 119.795 -0.202 RESID 86 (R): HA 3.723 3.723 3.861 -0.138 RESID 86 (R): C 177.115 177.115 178.279 -1.164 RESID 86 (R): CA 60.819 60.819 59.567 1.252 RESID 86 (R): CB 30.226 30.226 29.643 0.583 RESID 86 (R): H 8.868 8.868 7.738 1.130 RESID 87 (Y): N 116.869 116.869 120.338 -3.469 RESID 87 (Y): HA 4.500 4.500 4.577 -0.077 RESID 87 (Y): C 177.597 177.597 178.220 -0.623 RESID 87 (Y): CA 60.123 60.123 61.039 -0.916 RESID 87 (Y): CB 38.435 38.435 38.252 0.183 RESID 87 (Y): H 7.684 7.684 7.850 -0.166 RESID 88 (S): N 110.655 110.655 116.471 -5.816 RESID 88 (S): HA 4.155 4.155 3.883 0.272 RESID 88 (S): C 177.666 177.666 176.434 1.232 RESID 88 (S): CA 61.207 61.207 63.079 -1.872 RESID 88 (S): CB 62.880 62.880 62.941 -0.061 RESID 88 (S): H 7.510 7.510 8.371 -0.861 RESID 89 (L): N 119.356 119.356 122.317 -2.961 RESID 89 (L): HA 4.193 4.193 4.088 0.105 RESID 89 (L): C 180.057 180.057 179.763 0.294 RESID 89 (L): CA 57.377 57.377 57.835 -0.458 RESID 89 (L): CB 43.345 43.345 41.610 1.735 RESID 89 (L): H 8.522 8.522 8.755 -0.233 RESID 90 (E): N 120.190 120.190 119.283 0.907 RESID 90 (E): HA 4.116 4.116 4.248 -0.132 RESID 90 (E): C 177.812 177.812 179.324 -1.512 RESID 90 (E): CA 59.042 59.042 59.400 -0.358 RESID 90 (E): CB 29.992 29.992 29.343 0.649 RESID 90 (E): H 8.511 8.511 8.009 0.502 RESID 91 (N): N 115.736 115.736 118.095 -2.359 RESID 91 (N): HA 4.686 4.686 4.486 0.200 RESID 91 (N): C 177.109 177.109 177.467 -0.358 RESID 91 (N): CA 55.690 55.690 56.669 -0.980 RESID 91 (N): CB 40.486 40.486 38.850 1.636 RESID 91 (N): H 7.465 7.465 7.837 -0.372 RESID 92 (T): N 110.330 110.330 110.523 -0.193 RESID 92 (T): HA 4.142 4.142 4.104 0.038 RESID 92 (T): C 176.599 176.599 176.286 0.313 RESID 92 (T): CA 62.581 62.581 65.090 -2.509 RESID 92 (T): CB 70.198 70.198 69.566 0.632 RESID 92 (T): H 9.251 9.251 8.436 0.815 RESID 93 (G): N 112.211 112.211 110.923 1.288 RESID 93 (G): C 174.132 174.132 173.311 0.821 RESID 93 (G): CA 45.671 45.671 44.739 0.932 RESID 93 (G): H 8.682 8.682 8.180 0.502 RESID 94 (S): N 111.808 111.808 114.018 -2.210 RESID 94 (S): HA 4.784 4.784 4.708 0.076 RESID 94 (S): C 173.862 173.862 175.058 -1.196 RESID 94 (S): CA 56.221 56.221 55.685 0.536 RESID 94 (S): CB 64.454 64.454 64.493 -0.039 RESID 94 (S): H 8.058 8.058 7.232 0.826 RESID 95 (V): N 129.818 129.818 126.562 3.256 RESID 95 (V): HA 3.357 3.357 3.696 -0.339 RESID 95 (V): C 176.909 176.909 177.345 -0.436 RESID 95 (V): CA 66.806 66.806 66.447 0.359 RESID 95 (V): CB 32.319 32.319 31.946 0.373 RESID 95 (V): H 8.983 8.983 8.905 0.078 RESID 96 (E): N 117.745 117.745 118.961 -1.216 RESID 96 (E): HA 3.824 3.824 3.876 -0.052 RESID 96 (E): C 179.126 179.126 178.441 0.685 RESID 96 (E): CA 60.825 60.825 59.927 0.898 RESID 96 (E): CB 29.009 29.009 28.748 0.261 RESID 96 (E): H 8.673 8.673 8.067 0.606 RESID 97 (E): N 120.049 120.049 119.569 0.480 RESID 97 (E): HA 4.146 4.146 4.148 -0.002 RESID 97 (E): C 178.947 178.947 178.813 0.134 RESID 97 (E): CA 58.941 58.941 58.855 0.086 RESID 97 (E): CB 29.744 29.744 28.883 0.861 RESID 97 (E): H 8.125 8.125 8.134 -0.009 RESID 98 (T): N 118.623 118.623 117.236 1.387 RESID 98 (T): HA 3.805 3.805 4.043 -0.238 RESID 98 (T): C 175.676 175.676 176.731 -1.055 RESID 98 (T): CA 70.162 70.162 67.116 3.046 RESID 98 (T): CB 69.317 69.317 68.847 0.470 RESID 98 (T): H 8.038 8.038 7.527 0.511 RESID 99 (V): N 120.683 120.683 121.226 -0.543 RESID 99 (V): HA 3.541 3.541 3.836 -0.295 RESID 99 (V): C 177.456 177.456 177.634 -0.178 RESID 99 (V): CA 67.924 67.924 67.004 0.921 RESID 99 (V): CB 31.566 31.566 31.251 0.315 RESID 99 (V): H 8.724 8.724 8.292 0.432 RESID 100 (E): N 120.914 120.914 119.801 1.113 RESID 100 (E): HA 4.014 4.014 4.119 -0.105 RESID 100 (E): C 179.857 179.857 179.475 0.382 RESID 100 (E): CA 60.220 60.220 59.836 0.385 RESID 100 (E): CB 29.208 29.208 29.423 -0.215 RESID 100 (E): H 8.324 8.324 8.299 0.025 RESID 101 (R): N 118.451 118.451 117.742 0.709 RESID 101 (R): HA 3.873 3.873 4.186 -0.313 RESID 101 (R): C 178.078 178.078 178.277 -0.199 RESID 101 (R): CA 59.978 59.978 58.965 1.013 RESID 101 (R): CB 29.946 29.946 29.838 0.108 RESID 101 (R): H 8.197 8.197 8.509 -0.312 RESID 102 (Y): N 119.888 119.888 123.702 -3.814 RESID 102 (Y): HA 4.475 4.475 4.420 0.055 RESID 102 (Y): C 180.056 180.056 177.916 2.140 RESID 102 (Y): CA 61.526 61.526 61.358 0.168 RESID 102 (Y): CB 37.516 37.516 38.427 -0.911 RESID 102 (Y): H 8.180 8.180 8.186 -0.006 RESID 103 (L): N 122.091 122.091 118.415 3.676 RESID 103 (L): HA 3.831 3.831 3.709 0.122 RESID 103 (L): C 178.973 178.973 177.785 1.188 RESID 103 (L): CA 57.425 57.425 57.272 0.153 RESID 103 (L): CB 41.622 41.622 41.222 0.400 RESID 103 (L): H 9.050 9.050 8.301 0.749 RESID 104 (R): N 116.388 116.388 119.252 -2.864 RESID 104 (R): HA 4.376 4.376 4.245 0.131 RESID 104 (R): C 176.877 176.877 177.257 -0.380 RESID 104 (R): CA 56.572 56.572 56.110 0.462 RESID 104 (R): CB 30.478 30.478 30.481 -0.003 RESID 104 (R): H 7.888 7.888 7.393 0.495 RESID 105 (G): N 107.432 107.432 110.017 -2.585 RESID 105 (G): C 174.796 174.796 174.691 0.105 RESID 105 (G): CA 45.332 45.332 45.382 -0.050 RESID 105 (G): H 7.688 7.688 7.938 -0.250 RESID 106 (D): N 121.505 121.505 120.639 0.866 RESID 106 (D): HA 4.381 4.381 4.652 -0.271 RESID 106 (D): C 175.595 175.595 176.229 -0.634 RESID 106 (D): CA 55.037 55.037 54.577 0.460 RESID 106 (D): CB 40.571 40.571 42.563 -1.992 RESID 106 (D): H 7.878 7.878 8.078 -0.200 RESID 107 (E): N 119.581 119.581 118.061 1.520 RESID 107 (E): HA 4.382 4.382 4.486 -0.104 RESID 107 (E): C 177.123 177.123 175.241 1.882 RESID 107 (E): CA 56.475 56.475 56.622 -0.147 RESID 107 (E): CB 30.522 30.522 30.269 0.253 RESID 107 (E): H 8.394 8.394 8.344 0.050 RESID 108 (F): N 126.975 126.975 123.513 3.462 RESID 108 (F): HA 4.622 4.622 4.873 -0.251 RESID 108 (F): C 176.186 176.186 175.409 0.777 RESID 108 (F): CA 57.230 57.230 57.090 0.140 RESID 108 (F): CB 40.244 40.244 40.498 -0.254 RESID 108 (F): H 9.373 9.373 8.768 0.605 RESID 109 (S): N 121.198 121.198 118.921 2.277 RESID 109 (S): HA 4.582 4.582 4.745 -0.163 RESID 109 (S): C 175.060 175.060 172.967 2.093 RESID 109 (S): CA 58.928 58.928 57.618 1.310 RESID 109 (S): CB 64.213 64.213 64.603 -0.390 RESID 109 (S): H 8.694 8.694 8.598 0.096 RESID 110 (F): N 121.734 121.734 119.359 2.375 RESID 110 (F): HA 4.187 4.187 4.486 -0.299 RESID 110 (F): C 172.930 172.930 173.773 -0.843 RESID 110 (F): CA 57.749 57.749 55.119 2.630 RESID 110 (F): CB 38.497 38.497 38.979 -0.482 RESID 110 (F): H 8.965 8.965 8.281 0.684 RESID 111 (P): HA 3.349 3.349 4.092 -0.743 RESID 111 (P): CA 61.072 61.072 61.426 -0.354 RESID 112 (P): HA 4.318 4.318 4.224 0.094 RESID 112 (P): C 177.703 177.703 178.043 -0.340 RESID 112 (P): CA 63.589 63.589 63.675 -0.086 RESID 112 (P): CB 31.758 31.758 31.877 -0.119 RESID 113 (G): N 110.960 110.960 109.518 1.442 RESID 113 (G): C 174.074 174.074 175.322 -1.248 RESID 113 (G): CA 45.160 45.160 45.547 -0.387 RESID 113 (G): H 8.682 8.682 8.739 -0.057 RESID 114 (F): N 120.992 120.992 121.559 -0.567 RESID 114 (F): HA 4.310 4.310 4.414 -0.104 RESID 114 (F): C 174.567 174.567 176.443 -1.876 RESID 114 (F): CA 59.324 59.324 60.256 -0.932 RESID 114 (F): CB 40.149 40.149 39.787 0.362 RESID 114 (F): H 7.771 7.771 7.833 -0.062 N HA C CA CB H RESID 43 (M): 1.877 0.243 -0.291 0.445 0.470 0.645 RESID 44 (G): 3.018 ----- -1.416 0.413 ----- 0.032 RESID 45 (P): ----- -0.090 1.291 0.173 0.116 ----- RESID 46 (Q): 3.023 -0.175 0.935 0.802 0.732 0.547 RESID 47 (G): 0.536 ----- 0.581 1.059 ----- 0.465 RESID 48 (S): 1.629 -0.306 1.373 0.521 -1.213 0.113 RESID 49 (T): 1.730 0.003 1.122 -0.314 0.089 0.078 RESID 50 (Q): -0.348 0.046 0.682 -0.050 -0.184 0.365 RESID 51 (N): 1.146 0.047 0.146 0.392 -0.129 -0.006 RESID 52 (A): 0.671 -0.423 2.227 1.048 -0.664 0.240 RESID 53 (L): -0.379 -0.376 2.130 2.070 -1.859 0.526 RESID 54 (R): 0.047 0.060 -0.017 -0.094 0.621 -0.271 RESID 55 (R): -3.051 0.209 0.530 -1.070 1.063 -0.165 RESID 56 (T): -1.342 -0.090 1.327 0.105 -0.315 0.100 RESID 57 (G): -0.294 ----- 1.007 0.187 ----- -0.172 RESID 58 (R): 0.482 -0.439 1.782 0.330 -1.520 -0.075 RESID 59 (V): -0.692 -0.231 1.641 1.057 -1.272 -0.088 RESID 60 (N): 2.284 -0.675 0.813 0.474 -1.967 0.325 RESID 61 (G): 2.836 ----- 0.329 -0.222 ----- -0.149 RESID 62 (G): 0.301 ----- 1.502 0.324 ----- 0.911 RESID 63 (H): -0.170 -0.254 0.160 1.465 -1.853 0.463 RESID 64 (P): ----- -0.132 0.347 0.293 -0.335 ----- RESID 65 (V): 4.820 -0.338 0.755 2.094 -0.554 0.324 RESID 66 (T): 2.820 0.096 0.307 -0.825 0.939 -0.508 RESID 67 (T): -0.094 -0.148 -0.084 0.089 -0.090 0.417 RESID 68 (Q): 0.420 -0.185 0.985 0.762 0.193 -0.635 RESID 69 (M): 1.145 -0.256 -0.769 0.621 2.958 0.217 RESID 70 (V): -0.910 -0.237 0.016 -0.665 0.517 -0.173 RESID 71 (E): 0.749 -0.004 -0.172 -0.099 0.688 0.132 RESID 72 (T): -1.010 -0.076 0.081 0.433 0.026 -0.072 RESID 73 (V): -1.965 -0.167 -0.636 -0.679 -0.160 -0.299 RESID 74 (Q): 0.966 -0.304 -0.486 0.080 1.041 0.716 RESID 75 (N): -4.255 -0.054 -1.458 -0.388 0.340 -0.734 RESID 76 (L): 0.184 0.010 -1.599 -1.076 0.894 -0.501 RESID 77 (A): 3.734 0.115 -1.179 0.645 -0.925 -0.133 RESID 78 (P): ----- -0.046 0.928 1.203 0.479 ----- RESID 79 (N): -4.832 0.051 0.900 0.051 -1.365 -0.556 RESID 80 (L): -1.119 -0.095 0.364 0.212 -1.070 -0.002 RESID 81 (H): 2.177 -0.015 1.574 0.028 0.432 0.342 RESID 82 (P): ----- -0.296 0.488 1.171 -0.139 ----- RESID 83 (E): 1.075 0.130 2.969 0.293 -0.253 3.519 RESID 84 (Q): -2.420 0.050 1.124 0.325 2.200 -0.194 RESID 85 (I): -0.218 -0.304 -0.240 1.213 0.479 0.153 RESID 86 (R): -0.202 -0.138 -1.164 1.252 0.583 1.130 RESID 87 (Y): -3.469 -0.077 -0.623 -0.916 0.183 -0.166 RESID 88 (S): -5.816 0.272 1.232 -1.872 -0.061 -0.861 RESID 89 (L): -2.961 0.105 0.294 -0.458 1.735 -0.233 RESID 90 (E): 0.907 -0.132 -1.512 -0.358 0.649 0.502 RESID 91 (N): -2.359 0.200 -0.358 -0.980 1.636 -0.372 RESID 92 (T): -0.193 0.038 0.313 -2.509 0.632 0.815 RESID 93 (G): 1.288 ----- 0.821 0.932 ----- 0.502 RESID 94 (S): -2.210 0.076 -1.196 0.536 -0.039 0.826 RESID 95 (V): 3.256 -0.339 -0.436 0.359 0.373 0.078 RESID 96 (E): -1.216 -0.052 0.685 0.898 0.261 0.606 RESID 97 (E): 0.480 -0.002 0.134 0.086 0.861 -0.009 RESID 98 (T): 1.387 -0.238 -1.055 3.046 0.470 0.511 RESID 99 (V): -0.543 -0.295 -0.178 0.921 0.315 0.432 RESID 100 (E): 1.113 -0.105 0.382 0.385 -0.215 0.025 RESID 101 (R): 0.709 -0.313 -0.199 1.013 0.108 -0.312 RESID 102 (Y): -3.814 0.055 2.140 0.168 -0.911 -0.006 RESID 103 (L): 3.676 0.122 1.188 0.153 0.400 0.749 RESID 104 (R): -2.864 0.131 -0.380 0.462 -0.003 0.495 RESID 105 (G): -2.585 ----- 0.105 -0.050 ----- -0.250 RESID 106 (D): 0.866 -0.271 -0.634 0.460 -1.992 -0.200 RESID 107 (E): 1.520 -0.104 1.882 -0.147 0.253 0.050 RESID 108 (F): 3.462 -0.251 0.777 0.140 -0.254 0.605 RESID 109 (S): 2.277 -0.163 2.093 1.310 -0.390 0.096 RESID 110 (F): 2.375 -0.299 -0.843 2.630 -0.482 0.684 RESID 111 (P): ----- -0.743 ----- -0.354 ----- ----- RESID 112 (P): ----- 0.094 -0.340 -0.086 -0.119 ----- RESID 113 (G): 1.442 ----- -1.248 -0.387 ----- -0.057 RESID 114 (F): -0.567 -0.104 -1.876 -0.932 0.362 -0.062 DATA CS_STAT_INFO N RMS: 2.197 ppm Count: 66 Average Difference: -0.160 +/- 2.208 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 81 Average Difference: 0.061 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 72 Average Difference: -0.305 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 73 Average Difference: -0.290 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 64 Average Difference: -0.067 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 66 Average Difference: -0.174 +/- 0.593 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 5.178 -0.821 RESID 42 (A): C 177.825 177.825 176.488 1.337 RESID 42 (A): CA 52.674 52.674 51.521 1.153 RESID 42 (A): CB 19.452 19.452 21.017 -1.565 RESID 43 (M): N 119.667 119.667 119.744 -0.077 RESID 43 (M): HA 4.549 4.549 5.071 -0.522 RESID 43 (M): C 176.478 176.478 175.780 0.698 RESID 43 (M): CA 55.344 55.344 54.811 0.533 RESID 43 (M): CB 33.129 33.129 35.014 -1.885 RESID 43 (M): H 8.507 8.507 9.083 -0.576 RESID 44 (G): N 110.244 110.244 110.906 -0.662 RESID 44 (G): C 172.009 172.009 172.687 -0.678 RESID 44 (G): CA 44.642 44.642 44.672 -0.030 RESID 44 (G): H 8.251 8.251 8.730 -0.479 RESID 45 (P): HA 4.433 4.433 4.699 -0.266 RESID 45 (P): C 177.510 177.510 176.516 0.994 RESID 45 (P): CA 63.405 63.405 62.544 0.861 RESID 45 (P): CB 32.106 32.106 33.193 -1.087 RESID 46 (Q): N 120.607 120.607 119.747 0.860 RESID 46 (Q): HA 4.346 4.346 4.411 -0.065 RESID 46 (Q): C 176.687 176.687 175.719 0.968 RESID 46 (Q): CA 56.056 56.056 55.053 1.003 RESID 46 (Q): CB 29.423 29.423 29.627 -0.204 RESID 46 (Q): H 8.628 8.628 8.260 0.368 RESID 47 (G): N 110.011 110.011 109.766 0.245 RESID 47 (G): C 174.308 174.308 174.480 -0.172 RESID 47 (G): CA 45.434 45.434 45.363 0.071 RESID 47 (G): H 8.411 8.411 8.731 -0.320 RESID 48 (S): N 115.646 115.646 113.704 1.942 RESID 48 (S): HA 4.542 4.542 4.588 -0.046 RESID 48 (S): C 175.288 175.288 173.342 1.946 RESID 48 (S): CA 58.437 58.437 57.629 0.808 RESID 48 (S): CB 63.965 63.965 64.233 -0.268 RESID 48 (S): H 8.284 8.284 7.769 0.515 RESID 49 (T): N 115.928 115.928 116.164 -0.236 RESID 49 (T): HA 4.343 4.343 4.216 0.127 RESID 49 (T): C 174.948 174.948 173.847 1.101 RESID 49 (T): CA 62.294 62.294 63.283 -0.989 RESID 49 (T): CB 69.614 69.614 68.957 0.657 RESID 49 (T): H 8.282 8.282 8.245 0.037 RESID 50 (Q): N 122.155 122.155 127.440 -5.285 RESID 50 (Q): HA 4.387 4.387 4.443 -0.056 RESID 50 (Q): C 176.071 176.071 175.121 0.950 RESID 50 (Q): CA 56.390 56.390 55.352 1.038 RESID 50 (Q): CB 29.226 29.226 30.496 -1.270 RESID 50 (Q): H 8.401 8.401 8.347 0.054 RESID 51 (N): N 119.604 119.604 122.353 -2.749 RESID 51 (N): HA 4.638 4.638 4.759 -0.121 RESID 51 (N): C 175.275 175.275 174.732 0.543 RESID 51 (N): CA 53.650 53.650 52.504 1.146 RESID 51 (N): CB 38.857 38.857 37.161 1.696 RESID 51 (N): H 8.395 8.395 8.788 -0.393 RESID 52 (A): N 124.054 124.054 123.589 0.465 RESID 52 (A): HA 4.262 4.262 4.283 -0.021 RESID 52 (A): C 177.915 177.915 176.893 1.022 RESID 52 (A): CA 53.091 53.091 52.899 0.192 RESID 52 (A): CB 19.174 19.174 19.865 -0.691 RESID 52 (A): H 8.227 8.227 7.740 0.487 RESID 53 (L): N 120.325 120.325 114.288 6.037 RESID 53 (L): HA 4.292 4.292 4.689 -0.397 RESID 53 (L): C 177.531 177.531 176.422 1.109 RESID 53 (L): CA 55.443 55.443 54.870 0.573 RESID 53 (L): CB 42.207 42.207 40.991 1.216 RESID 53 (L): H 8.097 8.097 8.482 -0.385 RESID 54 (R): N 121.409 121.409 122.083 -0.674 RESID 54 (R): HA 4.333 4.333 4.543 -0.210 RESID 54 (R): C 176.332 176.332 175.704 0.628 RESID 54 (R): CA 56.187 56.187 55.765 0.422 RESID 54 (R): CB 30.736 30.736 31.154 -0.418 RESID 54 (R): H 8.155 8.155 8.344 -0.189 RESID 55 (R): N 122.380 122.380 120.181 2.199 RESID 55 (R): HA 4.418 4.418 4.111 0.307 RESID 55 (R): C 176.563 176.563 175.078 1.485 RESID 55 (R): CA 56.289 56.289 57.402 -1.113 RESID 55 (R): CB 30.838 30.838 28.959 1.879 RESID 55 (R): H 8.389 8.389 8.508 -0.119 RESID 56 (T): N 114.693 114.693 109.197 5.496 RESID 56 (T): HA 4.372 4.372 4.473 -0.101 RESID 56 (T): C 175.062 175.062 173.930 1.132 RESID 56 (T): CA 61.926 61.926 61.271 0.655 RESID 56 (T): CB 70.016 70.016 69.370 0.646 RESID 56 (T): H 8.204 8.204 7.985 0.219 RESID 57 (G): N 111.042 111.042 109.422 1.620 RESID 57 (G): C 173.868 173.868 174.737 -0.869 RESID 57 (G): CA 45.291 45.291 43.922 1.369 RESID 57 (G): H 8.424 8.424 7.714 0.710 RESID 58 (R): N 120.824 120.824 119.945 0.879 RESID 58 (R): HA 4.386 4.386 4.370 0.016 RESID 58 (R): C 176.522 176.522 176.785 -0.263 RESID 58 (R): CA 56.111 56.111 56.086 0.025 RESID 58 (R): CB 31.074 31.074 29.763 1.311 RESID 58 (R): H 8.232 8.232 8.743 -0.511 RESID 59 (V): N 121.437 121.437 117.938 3.499 RESID 59 (V): HA 4.120 4.120 4.251 -0.131 RESID 59 (V): C 176.022 176.022 174.786 1.236 RESID 59 (V): CA 62.413 62.413 61.425 0.988 RESID 59 (V): CB 32.815 32.815 29.204 3.611 RESID 59 (V): H 8.307 8.307 7.621 0.686 RESID 60 (N): N 122.487 122.487 124.209 -1.722 RESID 60 (N): HA 4.737 4.737 4.757 -0.020 RESID 60 (N): C 175.521 175.521 174.749 0.772 RESID 60 (N): CA 53.375 53.375 52.799 0.576 RESID 60 (N): CB 39.098 39.098 39.939 -0.841 RESID 60 (N): H 8.593 8.593 8.083 0.510 RESID 61 (G): N 109.681 109.681 110.136 -0.455 RESID 61 (G): C 174.361 174.361 172.821 1.540 RESID 61 (G): CA 45.499 45.499 44.607 0.892 RESID 61 (G): H 8.407 8.407 8.311 0.096 RESID 62 (G): N 108.197 108.197 107.788 0.409 RESID 62 (G): C 173.866 173.866 172.473 1.393 RESID 62 (G): CA 45.112 45.112 45.225 -0.113 RESID 62 (G): H 8.209 8.209 7.221 0.988 RESID 63 (H): N 121.370 121.370 120.519 0.851 RESID 63 (H): HA 4.799 4.799 5.011 -0.212 RESID 63 (H): C 173.562 173.562 173.909 -0.347 RESID 63 (H): CA 54.846 54.846 53.836 1.010 RESID 63 (H): CB 30.172 30.172 32.990 -2.818 RESID 63 (H): H 8.587 8.587 8.125 0.462 RESID 64 (P): HA 4.461 4.461 4.598 -0.137 RESID 64 (P): C 176.406 176.406 176.121 0.285 RESID 64 (P): CA 63.088 63.088 63.092 -0.004 RESID 64 (P): CB 32.003 32.003 31.943 0.060 RESID 65 (V): N 122.214 122.214 119.867 2.347 RESID 65 (V): HA 4.354 4.354 4.741 -0.387 RESID 65 (V): C 176.217 176.217 175.760 0.457 RESID 65 (V): CA 62.233 62.233 59.824 2.409 RESID 65 (V): CB 34.354 34.354 34.588 -0.234 RESID 65 (V): H 8.436 8.436 8.353 0.083 RESID 66 (T): N 118.215 118.215 113.010 5.205 RESID 66 (T): HA 4.844 4.844 4.680 0.164 RESID 66 (T): C 175.632 175.632 175.063 0.569 RESID 66 (T): CA 59.250 59.250 59.874 -0.624 RESID 66 (T): CB 71.632 71.632 71.368 0.264 RESID 66 (T): H 7.765 7.765 8.251 -0.486 RESID 67 (T): N 116.809 116.809 116.718 0.091 RESID 67 (T): HA 3.846 3.846 3.937 -0.091 RESID 67 (T): C 176.323 176.323 176.258 0.065 RESID 67 (T): CA 66.206 66.206 66.930 -0.724 RESID 67 (T): CB 68.417 68.417 68.553 -0.136 RESID 67 (T): H 8.901 8.901 8.583 0.318 RESID 68 (Q): N 120.255 120.255 119.976 0.279 RESID 68 (Q): HA 4.083 4.083 4.029 0.054 RESID 68 (Q): C 179.056 179.056 178.108 0.948 RESID 68 (Q): CA 59.654 59.654 58.725 0.929 RESID 68 (Q): CB 27.931 27.931 27.773 0.158 RESID 68 (Q): H 8.290 8.290 8.933 -0.643 RESID 69 (M): N 120.434 120.434 119.632 0.802 RESID 69 (M): HA 3.918 3.918 4.151 -0.233 RESID 69 (M): C 177.390 177.390 178.065 -0.675 RESID 69 (M): CA 59.757 59.757 59.129 0.628 RESID 69 (M): CB 35.178 35.178 32.266 2.912 RESID 69 (M): H 7.718 7.718 7.489 0.229 RESID 70 (V): N 118.137 118.137 118.703 -0.566 RESID 70 (V): HA 3.334 3.334 3.583 -0.249 RESID 70 (V): C 177.985 177.985 178.356 -0.371 RESID 70 (V): CA 66.374 66.374 66.368 0.006 RESID 70 (V): CB 31.689 31.689 30.778 0.911 RESID 70 (V): H 7.322 7.322 7.522 -0.200 RESID 71 (E): N 118.717 118.717 118.367 0.350 RESID 71 (E): HA 3.932 3.932 3.895 0.037 RESID 71 (E): C 178.984 178.984 178.907 0.077 RESID 71 (E): CA 59.328 59.328 59.450 -0.122 RESID 71 (E): CB 29.582 29.582 28.767 0.815 RESID 71 (E): H 8.446 8.446 8.198 0.248 RESID 72 (T): N 116.413 116.413 118.027 -1.614 RESID 72 (T): HA 3.885 3.885 3.901 -0.016 RESID 72 (T): C 176.837 176.837 176.615 0.222 RESID 72 (T): CA 66.924 66.924 67.107 -0.183 RESID 72 (T): CB 68.594 68.594 68.436 0.158 RESID 72 (T): H 8.055 8.055 7.753 0.302 RESID 73 (V): N 119.440 119.440 121.541 -2.101 RESID 73 (V): HA 3.361 3.361 3.404 -0.043 RESID 73 (V): C 177.119 177.119 177.558 -0.439 RESID 73 (V): CA 66.473 66.473 66.892 -0.419 RESID 73 (V): CB 30.913 30.913 31.488 -0.575 RESID 73 (V): H 7.521 7.521 7.740 -0.219 RESID 74 (Q): N 120.105 120.105 118.867 1.238 RESID 74 (Q): HA 3.641 3.641 3.891 -0.250 RESID 74 (Q): C 177.761 177.761 178.309 -0.548 RESID 74 (Q): CA 58.724 58.724 58.602 0.122 RESID 74 (Q): CB 29.297 29.297 28.201 1.096 RESID 74 (Q): H 8.884 8.884 8.409 0.475 RESID 75 (N): N 113.460 113.460 117.493 -4.033 RESID 75 (N): HA 4.362 4.362 4.440 -0.078 RESID 75 (N): C 176.122 176.122 177.549 -1.427 RESID 75 (N): CA 55.491 55.491 55.838 -0.347 RESID 75 (N): CB 38.972 38.972 38.670 0.302 RESID 75 (N): H 7.472 7.472 8.264 -0.792 RESID 76 (L): N 118.225 118.225 116.943 1.282 RESID 76 (L): HA 4.307 4.307 4.324 -0.017 RESID 76 (L): C 175.358 175.358 176.329 -0.971 RESID 76 (L): CA 55.378 55.378 56.026 -0.648 RESID 76 (L): CB 43.436 43.436 42.505 0.931 RESID 76 (L): H 7.130 7.130 7.487 -0.357 RESID 77 (A): N 122.753 122.753 119.220 3.533 RESID 77 (A): HA 4.446 4.446 4.293 0.153 RESID 77 (A): C 173.976 173.976 174.736 -0.760 RESID 77 (A): CA 49.422 49.422 49.145 0.277 RESID 77 (A): CB 17.383 17.383 18.549 -1.166 RESID 77 (A): H 7.784 7.784 7.681 0.103 RESID 78 (P): HA 4.386 4.386 4.362 0.024 RESID 78 (P): C 177.311 177.311 176.629 0.682 RESID 78 (P): CA 64.598 64.598 63.458 1.140 RESID 78 (P): CB 32.141 32.141 31.776 0.365 RESID 79 (N): N 111.571 111.571 116.617 -5.046 RESID 79 (N): HA 4.754 4.754 4.663 0.091 RESID 79 (N): C 175.765 175.765 174.909 0.856 RESID 79 (N): CA 53.162 53.162 53.324 -0.162 RESID 79 (N): CB 37.882 37.882 39.198 -1.316 RESID 79 (N): H 7.868 7.868 8.115 -0.247 RESID 80 (L): N 119.219 119.219 119.215 0.004 RESID 80 (L): HA 4.368 4.368 4.460 -0.092 RESID 80 (L): C 175.715 175.715 175.057 0.658 RESID 80 (L): CA 53.849 53.849 53.264 0.585 RESID 80 (L): CB 43.172 43.172 45.097 -1.925 RESID 80 (L): H 7.176 7.176 7.138 0.038 RESID 81 (H): N 123.894 123.894 121.417 2.477 RESID 81 (H): HA 4.742 4.742 4.802 -0.060 RESID 81 (H): C 176.185 176.185 174.552 1.633 RESID 81 (H): CA 55.492 55.492 55.357 0.135 RESID 81 (H): CB 33.176 33.176 32.773 0.404 RESID 81 (H): H 9.023 9.023 8.380 0.643 RESID 82 (P): HA 4.013 4.013 4.186 -0.173 RESID 82 (P): C 178.774 178.774 178.354 0.420 RESID 82 (P): CA 66.395 66.395 65.376 1.019 RESID 82 (P): CB 32.035 32.035 32.024 0.011 RESID 83 (E): N 120.128 120.128 119.000 1.128 RESID 83 (E): HA 4.410 4.410 4.209 0.201 RESID 83 (E): C 181.651 181.651 178.798 2.853 RESID 83 (E): CA 59.229 59.229 59.233 -0.004 RESID 83 (E): CB 29.296 29.296 29.716 -0.420 RESID 83 (E): H 11.938 11.938 8.222 3.716 RESID 84 (Q): N 117.052 117.052 119.269 -2.217 RESID 84 (Q): HA 3.981 3.981 3.812 0.169 RESID 84 (Q): C 179.958 179.958 178.617 1.341 RESID 84 (Q): CA 58.950 58.950 58.564 0.386 RESID 84 (Q): CB 30.670 30.670 28.430 2.240 RESID 84 (Q): H 7.467 7.467 7.595 -0.128 RESID 85 (I): N 120.448 120.448 120.124 0.324 RESID 85 (I): HA 3.333 3.333 3.662 -0.329 RESID 85 (I): C 176.960 176.960 177.731 -0.771 RESID 85 (I): CA 66.528 66.528 65.398 1.130 RESID 85 (I): CB 37.812 37.812 37.554 0.258 RESID 85 (I): H 7.750 7.750 7.582 0.168 RESID 86 (R): N 119.593 119.593 119.167 0.426 RESID 86 (R): HA 3.723 3.723 3.896 -0.173 RESID 86 (R): C 177.115 177.115 178.305 -1.190 RESID 86 (R): CA 60.819 60.819 59.662 1.157 RESID 86 (R): CB 30.226 30.226 29.614 0.612 RESID 86 (R): H 8.868 8.868 7.746 1.122 RESID 87 (Y): N 116.869 116.869 120.133 -3.264 RESID 87 (Y): HA 4.500 4.500 4.342 0.158 RESID 87 (Y): C 177.597 177.597 177.845 -0.248 RESID 87 (Y): CA 60.123 60.123 60.451 -0.328 RESID 87 (Y): CB 38.435 38.435 37.988 0.447 RESID 87 (Y): H 7.684 7.684 7.858 -0.174 RESID 88 (S): N 110.655 110.655 116.608 -5.953 RESID 88 (S): HA 4.155 4.155 3.978 0.177 RESID 88 (S): C 177.666 177.666 176.654 1.012 RESID 88 (S): CA 61.207 61.207 62.189 -0.982 RESID 88 (S): CB 62.880 62.880 62.654 0.226 RESID 88 (S): H 7.510 7.510 8.160 -0.650 RESID 89 (L): N 119.356 119.356 122.462 -3.106 RESID 89 (L): HA 4.193 4.193 4.112 0.081 RESID 89 (L): C 180.057 180.057 179.932 0.125 RESID 89 (L): CA 57.377 57.377 57.842 -0.465 RESID 89 (L): CB 43.345 43.345 41.585 1.760 RESID 89 (L): H 8.522 8.522 8.680 -0.158 RESID 90 (E): N 120.190 120.190 118.631 1.559 RESID 90 (E): HA 4.116 4.116 4.049 0.067 RESID 90 (E): C 177.812 177.812 178.637 -0.825 RESID 90 (E): CA 59.042 59.042 59.283 -0.241 RESID 90 (E): CB 29.992 29.992 29.430 0.562 RESID 90 (E): H 8.511 8.511 7.956 0.555 RESID 91 (N): N 115.736 115.736 116.749 -1.013 RESID 91 (N): HA 4.686 4.686 4.502 0.184 RESID 91 (N): C 177.109 177.109 177.847 -0.738 RESID 91 (N): CA 55.690 55.690 55.654 0.036 RESID 91 (N): CB 40.486 40.486 38.817 1.669 RESID 91 (N): H 7.465 7.465 7.853 -0.388 RESID 92 (T): N 110.330 110.330 112.259 -1.929 RESID 92 (T): HA 4.142 4.142 4.254 -0.112 RESID 92 (T): C 176.599 176.599 176.244 0.355 RESID 92 (T): CA 62.581 62.581 64.254 -1.673 RESID 92 (T): CB 70.198 70.198 69.445 0.753 RESID 92 (T): H 9.251 9.251 8.349 0.902 RESID 93 (G): N 112.211 112.211 109.951 2.260 RESID 93 (G): C 174.132 174.132 173.776 0.356 RESID 93 (G): CA 45.671 45.671 45.003 0.668 RESID 93 (G): H 8.682 8.682 8.404 0.278 RESID 94 (S): N 111.808 111.808 115.114 -3.306 RESID 94 (S): HA 4.784 4.784 4.771 0.013 RESID 94 (S): C 173.862 173.862 174.325 -0.463 RESID 94 (S): CA 56.221 56.221 57.434 -1.213 RESID 94 (S): CB 64.454 64.454 66.326 -1.872 RESID 94 (S): H 8.058 8.058 7.380 0.678 RESID 95 (V): N 129.818 129.818 126.405 3.413 RESID 95 (V): HA 3.357 3.357 3.695 -0.338 RESID 95 (V): C 176.909 176.909 177.443 -0.534 RESID 95 (V): CA 66.806 66.806 66.911 -0.105 RESID 95 (V): CB 32.319 32.319 31.399 0.920 RESID 95 (V): H 8.983 8.983 8.934 0.049 RESID 96 (E): N 117.745 117.745 119.404 -1.659 RESID 96 (E): HA 3.824 3.824 3.941 -0.117 RESID 96 (E): C 179.126 179.126 178.280 0.846 RESID 96 (E): CA 60.825 60.825 59.740 1.085 RESID 96 (E): CB 29.009 29.009 28.434 0.575 RESID 96 (E): H 8.673 8.673 8.761 -0.088 RESID 97 (E): N 120.049 120.049 119.865 0.184 RESID 97 (E): HA 4.146 4.146 4.142 0.004 RESID 97 (E): C 178.947 178.947 178.854 0.093 RESID 97 (E): CA 58.941 58.941 59.082 -0.141 RESID 97 (E): CB 29.744 29.744 28.979 0.765 RESID 97 (E): H 8.125 8.125 8.557 -0.432 RESID 98 (T): N 118.623 118.623 117.011 1.612 RESID 98 (T): HA 3.805 3.805 4.098 -0.293 RESID 98 (T): C 175.676 175.676 176.874 -1.198 RESID 98 (T): CA 70.162 70.162 67.415 2.747 RESID 98 (T): CB 69.317 69.317 68.570 0.747 RESID 98 (T): H 8.038 8.038 7.640 0.398 RESID 99 (V): N 120.683 120.683 120.355 0.328 RESID 99 (V): HA 3.541 3.541 3.846 -0.305 RESID 99 (V): C 177.456 177.456 177.752 -0.296 RESID 99 (V): CA 67.924 67.924 65.976 1.948 RESID 99 (V): CB 31.566 31.566 30.832 0.734 RESID 99 (V): H 8.724 8.724 8.498 0.226 RESID 100 (E): N 120.914 120.914 119.926 0.988 RESID 100 (E): HA 4.014 4.014 4.153 -0.139 RESID 100 (E): C 179.857 179.857 179.339 0.518 RESID 100 (E): CA 60.220 60.220 59.752 0.469 RESID 100 (E): CB 29.208 29.208 29.586 -0.378 RESID 100 (E): H 8.324 8.324 8.229 0.095 RESID 101 (R): N 118.451 118.451 118.309 0.142 RESID 101 (R): HA 3.873 3.873 4.226 -0.353 RESID 101 (R): C 178.078 178.078 178.055 0.023 RESID 101 (R): CA 59.978 59.978 58.826 1.152 RESID 101 (R): CB 29.946 29.946 29.919 0.027 RESID 101 (R): H 8.197 8.197 8.534 -0.337 RESID 102 (Y): N 119.888 119.888 123.835 -3.947 RESID 102 (Y): HA 4.475 4.475 4.437 0.038 RESID 102 (Y): C 180.056 180.056 177.834 2.222 RESID 102 (Y): CA 61.526 61.526 61.325 0.201 RESID 102 (Y): CB 37.516 37.516 38.369 -0.853 RESID 102 (Y): H 8.180 8.180 8.196 -0.016 RESID 103 (L): N 122.091 122.091 118.259 3.832 RESID 103 (L): HA 3.831 3.831 3.666 0.165 RESID 103 (L): C 178.973 178.973 178.070 0.903 RESID 103 (L): CA 57.425 57.425 57.311 0.114 RESID 103 (L): CB 41.622 41.622 41.264 0.358 RESID 103 (L): H 9.050 9.050 8.110 0.940 RESID 104 (R): N 116.388 116.388 119.942 -3.554 RESID 104 (R): HA 4.376 4.376 4.209 0.167 RESID 104 (R): C 176.877 176.877 177.504 -0.627 RESID 104 (R): CA 56.572 56.572 56.442 0.130 RESID 104 (R): CB 30.478 30.478 30.619 -0.141 RESID 104 (R): H 7.888 7.888 7.580 0.308 RESID 105 (G): N 107.432 107.432 109.871 -2.439 RESID 105 (G): C 174.796 174.796 174.474 0.322 RESID 105 (G): CA 45.332 45.332 45.273 0.059 RESID 105 (G): H 7.688 7.688 7.972 -0.284 RESID 106 (D): N 121.505 121.505 119.899 1.606 RESID 106 (D): HA 4.381 4.381 4.573 -0.192 RESID 106 (D): C 175.595 175.595 176.453 -0.858 RESID 106 (D): CA 55.037 55.037 54.447 0.590 RESID 106 (D): CB 40.571 40.571 42.022 -1.451 RESID 106 (D): H 7.878 7.878 8.021 -0.143 RESID 107 (E): N 119.581 119.581 118.399 1.182 RESID 107 (E): HA 4.382 4.382 4.514 -0.132 RESID 107 (E): C 177.123 177.123 175.242 1.881 RESID 107 (E): CA 56.475 56.475 56.020 0.454 RESID 107 (E): CB 30.522 30.522 30.461 0.061 RESID 107 (E): H 8.394 8.394 8.370 0.024 RESID 108 (F): N 126.975 126.975 120.574 6.401 RESID 108 (F): HA 4.622 4.622 4.727 -0.105 RESID 108 (F): C 176.186 176.186 175.254 0.932 RESID 108 (F): CA 57.230 57.230 57.256 -0.026 RESID 108 (F): CB 40.244 40.244 40.828 -0.584 RESID 108 (F): H 9.373 9.373 8.588 0.785 RESID 109 (S): N 121.198 121.198 118.222 2.976 RESID 109 (S): HA 4.582 4.582 4.686 -0.104 RESID 109 (S): C 175.060 175.060 173.178 1.882 RESID 109 (S): CA 58.928 58.928 57.072 1.856 RESID 109 (S): CB 64.213 64.213 65.537 -1.324 RESID 109 (S): H 8.694 8.694 8.382 0.312 RESID 110 (F): N 121.734 121.734 118.774 2.960 RESID 110 (F): HA 4.187 4.187 4.591 -0.404 RESID 110 (F): C 172.930 172.930 173.745 -0.815 RESID 110 (F): CA 57.749 57.749 56.037 1.712 RESID 110 (F): CB 38.497 38.497 40.047 -1.550 RESID 110 (F): H 8.965 8.965 8.480 0.485 RESID 111 (P): HA 3.349 3.349 3.783 -0.434 RESID 111 (P): CA 61.072 61.072 61.349 -0.277 RESID 112 (P): HA 4.318 4.318 4.255 0.063 RESID 112 (P): C 177.703 177.703 177.841 -0.138 RESID 112 (P): CA 63.589 63.589 63.683 -0.094 RESID 112 (P): CB 31.758 31.758 31.285 0.473 RESID 113 (G): N 110.960 110.960 111.110 -0.150 RESID 113 (G): C 174.074 174.074 174.655 -0.581 RESID 113 (G): CA 45.160 45.160 44.944 0.216 RESID 113 (G): H 8.682 8.682 8.567 0.115 RESID 114 (F): N 120.992 120.992 120.418 0.574 RESID 114 (F): HA 4.310 4.310 4.294 0.016 RESID 114 (F): C 174.567 174.567 176.774 -2.207 RESID 114 (F): CA 59.324 59.324 59.504 -0.180 RESID 114 (F): CB 40.149 40.149 39.669 0.479 RESID 114 (F): H 7.771 7.771 7.858 -0.087 N HA C CA CB H RESID 43 (M): -0.077 -0.522 0.698 0.533 -1.885 -0.576 RESID 44 (G): -0.662 ----- -0.678 -0.030 ----- -0.479 RESID 45 (P): ----- -0.266 0.994 0.861 -1.087 ----- RESID 46 (Q): 0.860 -0.065 0.968 1.003 -0.204 0.368 RESID 47 (G): 0.245 ----- -0.172 0.071 ----- -0.320 RESID 48 (S): 1.942 -0.046 1.946 0.808 -0.268 0.515 RESID 49 (T): -0.236 0.127 1.101 -0.989 0.657 0.037 RESID 50 (Q): -5.285 -0.056 0.950 1.038 -1.270 0.054 RESID 51 (N): -2.749 -0.121 0.543 1.146 1.696 -0.393 RESID 52 (A): 0.465 -0.021 1.022 0.192 -0.691 0.487 RESID 53 (L): 6.037 -0.397 1.109 0.573 1.216 -0.385 RESID 54 (R): -0.674 -0.210 0.628 0.422 -0.418 -0.189 RESID 55 (R): 2.199 0.307 1.485 -1.113 1.879 -0.119 RESID 56 (T): 5.496 -0.101 1.132 0.655 0.646 0.219 RESID 57 (G): 1.620 ----- -0.869 1.369 ----- 0.710 RESID 58 (R): 0.879 0.016 -0.263 0.025 1.311 -0.511 RESID 59 (V): 3.499 -0.131 1.236 0.988 3.611 0.686 RESID 60 (N): -1.722 -0.020 0.772 0.576 -0.841 0.510 RESID 61 (G): -0.455 ----- 1.540 0.892 ----- 0.096 RESID 62 (G): 0.409 ----- 1.393 -0.113 ----- 0.988 RESID 63 (H): 0.851 -0.212 -0.347 1.010 -2.818 0.462 RESID 64 (P): ----- -0.137 0.285 -0.004 0.060 ----- RESID 65 (V): 2.347 -0.387 0.457 2.409 -0.234 0.083 RESID 66 (T): 5.205 0.164 0.569 -0.624 0.264 -0.486 RESID 67 (T): 0.091 -0.091 0.065 -0.724 -0.136 0.318 RESID 68 (Q): 0.279 0.054 0.948 0.929 0.158 -0.643 RESID 69 (M): 0.802 -0.233 -0.675 0.628 2.912 0.229 RESID 70 (V): -0.566 -0.249 -0.371 0.006 0.911 -0.200 RESID 71 (E): 0.350 0.037 0.077 -0.122 0.815 0.248 RESID 72 (T): -1.614 -0.016 0.222 -0.183 0.158 0.302 RESID 73 (V): -2.101 -0.043 -0.439 -0.419 -0.575 -0.219 RESID 74 (Q): 1.238 -0.250 -0.548 0.122 1.096 0.475 RESID 75 (N): -4.033 -0.078 -1.427 -0.347 0.302 -0.792 RESID 76 (L): 1.282 -0.017 -0.971 -0.648 0.931 -0.357 RESID 77 (A): 3.533 0.153 -0.760 0.277 -1.166 0.103 RESID 78 (P): ----- 0.024 0.682 1.140 0.365 ----- RESID 79 (N): -5.046 0.091 0.856 -0.162 -1.316 -0.247 RESID 80 (L): 0.004 -0.092 0.658 0.585 -1.925 0.038 RESID 81 (H): 2.477 -0.060 1.633 0.135 0.404 0.643 RESID 82 (P): ----- -0.173 0.420 1.019 0.011 ----- RESID 83 (E): 1.128 0.201 2.853 -0.004 -0.420 3.716 RESID 84 (Q): -2.217 0.169 1.341 0.386 2.240 -0.128 RESID 85 (I): 0.324 -0.329 -0.771 1.130 0.258 0.168 RESID 86 (R): 0.426 -0.173 -1.190 1.157 0.612 1.122 RESID 87 (Y): -3.264 0.158 -0.248 -0.328 0.447 -0.174 RESID 88 (S): -5.953 0.177 1.012 -0.982 0.226 -0.650 RESID 89 (L): -3.106 0.081 0.125 -0.465 1.760 -0.158 RESID 90 (E): 1.559 0.067 -0.825 -0.241 0.562 0.555 RESID 91 (N): -1.013 0.184 -0.738 0.036 1.669 -0.388 RESID 92 (T): -1.929 -0.112 0.355 -1.673 0.753 0.902 RESID 93 (G): 2.260 ----- 0.356 0.668 ----- 0.278 RESID 94 (S): -3.306 0.013 -0.463 -1.213 -1.872 0.678 RESID 95 (V): 3.413 -0.338 -0.534 -0.105 0.920 0.049 RESID 96 (E): -1.659 -0.117 0.846 1.085 0.575 -0.088 RESID 97 (E): 0.184 0.004 0.093 -0.141 0.765 -0.432 RESID 98 (T): 1.612 -0.293 -1.198 2.747 0.747 0.398 RESID 99 (V): 0.328 -0.305 -0.296 1.948 0.734 0.226 RESID 100 (E): 0.988 -0.139 0.518 0.469 -0.378 0.095 RESID 101 (R): 0.142 -0.353 0.023 1.152 0.027 -0.337 RESID 102 (Y): -3.947 0.038 2.222 0.201 -0.853 -0.016 RESID 103 (L): 3.832 0.165 0.903 0.114 0.358 0.940 RESID 104 (R): -3.554 0.167 -0.627 0.130 -0.141 0.308 RESID 105 (G): -2.439 ----- 0.322 0.059 ----- -0.284 RESID 106 (D): 1.606 -0.192 -0.858 0.590 -1.451 -0.143 RESID 107 (E): 1.182 -0.132 1.881 0.454 0.061 0.024 RESID 108 (F): 6.401 -0.105 0.932 -0.026 -0.584 0.785 RESID 109 (S): 2.976 -0.104 1.882 1.856 -1.324 0.312 RESID 110 (F): 2.960 -0.404 -0.815 1.712 -1.550 0.485 RESID 111 (P): ----- -0.434 ----- -0.277 ----- ----- RESID 112 (P): ----- 0.063 -0.138 -0.094 0.473 ----- RESID 113 (G): -0.150 ----- -0.581 0.216 ----- 0.115 RESID 114 (F): 0.574 0.016 -2.207 -0.180 0.479 -0.087 DATA CS_STAT_INFO N RMS: 2.617 ppm Count: 66 Average Difference: -0.246 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 81 Average Difference: 0.082 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 72 Average Difference: -0.311 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 73 Average Difference: -0.349 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 64 Average Difference: -0.127 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 66 Average Difference: -0.150 +/- 0.625 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 5.321 -0.964 RESID 42 (A): C 177.825 177.825 176.829 0.996 RESID 42 (A): CA 52.674 52.674 52.041 0.633 RESID 42 (A): CB 19.452 19.452 21.131 -1.679 RESID 43 (M): N 119.667 119.667 117.664 2.003 RESID 43 (M): HA 4.549 4.549 5.299 -0.750 RESID 43 (M): C 176.478 176.478 175.607 0.871 RESID 43 (M): CA 55.344 55.344 55.260 0.084 RESID 43 (M): CB 33.129 33.129 33.619 -0.490 RESID 43 (M): H 8.507 8.507 9.734 -1.227 RESID 44 (G): N 110.244 110.244 108.722 1.522 RESID 44 (G): C 172.009 172.009 172.106 -0.097 RESID 44 (G): CA 44.642 44.642 44.872 -0.230 RESID 44 (G): H 8.251 8.251 8.589 -0.338 RESID 45 (P): HA 4.433 4.433 4.638 -0.205 RESID 45 (P): C 177.510 177.510 176.854 0.656 RESID 45 (P): CA 63.405 63.405 62.842 0.563 RESID 45 (P): CB 32.106 32.106 32.642 -0.536 RESID 46 (Q): N 120.607 120.607 120.767 -0.160 RESID 46 (Q): HA 4.346 4.346 4.328 0.018 RESID 46 (Q): C 176.687 176.687 176.550 0.137 RESID 46 (Q): CA 56.056 56.056 55.152 0.904 RESID 46 (Q): CB 29.423 29.423 29.046 0.377 RESID 46 (Q): H 8.628 8.628 8.645 -0.017 RESID 47 (G): N 110.011 110.011 108.839 1.172 RESID 47 (G): C 174.308 174.308 173.297 1.011 RESID 47 (G): CA 45.434 45.434 44.589 0.845 RESID 47 (G): H 8.411 8.411 7.837 0.574 RESID 48 (S): N 115.646 115.646 114.180 1.466 RESID 48 (S): HA 4.542 4.542 4.697 -0.155 RESID 48 (S): C 175.288 175.288 172.924 2.364 RESID 48 (S): CA 58.437 58.437 57.528 0.909 RESID 48 (S): CB 63.965 63.965 64.717 -0.752 RESID 48 (S): H 8.284 8.284 8.255 0.029 RESID 49 (T): N 115.928 115.928 114.360 1.568 RESID 49 (T): HA 4.343 4.343 4.648 -0.305 RESID 49 (T): C 174.948 174.948 172.618 2.330 RESID 49 (T): CA 62.294 62.294 62.093 0.201 RESID 49 (T): CB 69.614 69.614 70.443 -0.829 RESID 49 (T): H 8.282 8.282 8.778 -0.496 RESID 50 (Q): N 122.155 122.155 120.811 1.344 RESID 50 (Q): HA 4.387 4.387 4.614 -0.227 RESID 50 (Q): C 176.071 176.071 174.254 1.817 RESID 50 (Q): CA 56.390 56.390 55.327 1.063 RESID 50 (Q): CB 29.226 29.226 30.578 -1.352 RESID 50 (Q): H 8.401 8.401 8.560 -0.159 RESID 51 (N): N 119.604 119.604 118.623 0.981 RESID 51 (N): HA 4.638 4.638 4.821 -0.183 RESID 51 (N): C 175.275 175.275 174.906 0.369 RESID 51 (N): CA 53.650 53.650 52.462 1.188 RESID 51 (N): CB 38.857 38.857 39.277 -0.420 RESID 51 (N): H 8.395 8.395 8.305 0.090 RESID 52 (A): N 124.054 124.054 123.665 0.389 RESID 52 (A): HA 4.262 4.262 4.398 -0.136 RESID 52 (A): C 177.915 177.915 176.204 1.711 RESID 52 (A): CA 53.091 53.091 52.411 0.680 RESID 52 (A): CB 19.174 19.174 17.563 1.611 RESID 52 (A): H 8.227 8.227 8.442 -0.215 RESID 53 (L): N 120.325 120.325 121.858 -1.533 RESID 53 (L): HA 4.292 4.292 4.704 -0.412 RESID 53 (L): C 177.531 177.531 175.014 2.517 RESID 53 (L): CA 55.443 55.443 55.489 -0.046 RESID 53 (L): CB 42.207 42.207 44.034 -1.827 RESID 53 (L): H 8.097 8.097 7.811 0.286 RESID 54 (R): N 121.409 121.409 124.909 -3.500 RESID 54 (R): HA 4.333 4.333 4.603 -0.270 RESID 54 (R): C 176.332 176.332 175.358 0.974 RESID 54 (R): CA 56.187 56.187 55.511 0.676 RESID 54 (R): CB 30.736 30.736 32.372 -1.636 RESID 54 (R): H 8.155 8.155 8.379 -0.224 RESID 55 (R): N 122.380 122.380 122.882 -0.502 RESID 55 (R): HA 4.418 4.418 4.226 0.192 RESID 55 (R): C 176.563 176.563 176.534 0.029 RESID 55 (R): CA 56.289 56.289 57.424 -1.135 RESID 55 (R): CB 30.838 30.838 29.828 1.010 RESID 55 (R): H 8.389 8.389 8.647 -0.258 RESID 56 (T): N 114.693 114.693 110.919 3.774 RESID 56 (T): HA 4.372 4.372 4.253 0.119 RESID 56 (T): C 175.062 175.062 174.551 0.511 RESID 56 (T): CA 61.926 61.926 61.932 -0.007 RESID 56 (T): CB 70.016 70.016 69.543 0.473 RESID 56 (T): H 8.204 8.204 7.539 0.665 RESID 57 (G): N 111.042 111.042 109.051 1.991 RESID 57 (G): C 173.868 173.868 174.094 -0.226 RESID 57 (G): CA 45.291 45.291 45.380 -0.089 RESID 57 (G): H 8.424 8.424 8.296 0.128 RESID 58 (R): N 120.824 120.824 119.796 1.028 RESID 58 (R): HA 4.386 4.386 4.127 0.259 RESID 58 (R): C 176.522 176.522 176.016 0.506 RESID 58 (R): CA 56.111 56.111 56.239 -0.128 RESID 58 (R): CB 31.074 31.074 29.095 1.979 RESID 58 (R): H 8.232 8.232 8.462 -0.230 RESID 59 (V): N 121.437 121.437 114.613 6.824 RESID 59 (V): HA 4.120 4.120 4.158 -0.038 RESID 59 (V): C 176.022 176.022 175.822 0.200 RESID 59 (V): CA 62.413 62.413 61.714 0.699 RESID 59 (V): CB 32.815 32.815 32.230 0.585 RESID 59 (V): H 8.307 8.307 7.749 0.558 RESID 60 (N): N 122.487 122.487 118.644 3.843 RESID 60 (N): HA 4.737 4.737 4.524 0.213 RESID 60 (N): C 175.521 175.521 175.456 0.065 RESID 60 (N): CA 53.375 53.375 54.142 -0.766 RESID 60 (N): CB 39.098 39.098 38.671 0.427 RESID 60 (N): H 8.593 8.593 8.389 0.204 RESID 61 (G): N 109.681 109.681 107.562 2.119 RESID 61 (G): C 174.361 174.361 173.814 0.547 RESID 61 (G): CA 45.499 45.499 45.189 0.310 RESID 61 (G): H 8.407 8.407 8.592 -0.185 RESID 62 (G): N 108.197 108.197 109.044 -0.847 RESID 62 (G): C 173.866 173.866 173.167 0.699 RESID 62 (G): CA 45.112 45.112 44.894 0.218 RESID 62 (G): H 8.209 8.209 7.620 0.589 RESID 63 (H): N 121.370 121.370 121.869 -0.499 RESID 63 (H): HA 4.799 4.799 5.034 -0.235 RESID 63 (H): C 173.562 173.562 173.624 -0.062 RESID 63 (H): CA 54.846 54.846 54.085 0.761 RESID 63 (H): CB 30.172 30.172 31.789 -1.617 RESID 63 (H): H 8.587 8.587 8.539 0.048 RESID 64 (P): HA 4.461 4.461 4.542 -0.081 RESID 64 (P): C 176.406 176.406 176.438 -0.032 RESID 64 (P): CA 63.088 63.088 62.903 0.185 RESID 64 (P): CB 32.003 32.003 32.566 -0.563 RESID 65 (V): N 122.214 122.214 115.358 6.856 RESID 65 (V): HA 4.354 4.354 4.756 -0.402 RESID 65 (V): C 176.217 176.217 175.429 0.788 RESID 65 (V): CA 62.233 62.233 59.346 2.886 RESID 65 (V): CB 34.354 34.354 34.406 -0.052 RESID 65 (V): H 8.436 8.436 8.227 0.209 RESID 66 (T): N 118.215 118.215 112.187 6.028 RESID 66 (T): HA 4.844 4.844 4.722 0.122 RESID 66 (T): C 175.632 175.632 174.806 0.826 RESID 66 (T): CA 59.250 59.250 59.702 -0.452 RESID 66 (T): CB 71.632 71.632 71.497 0.135 RESID 66 (T): H 7.765 7.765 7.897 -0.132 RESID 67 (T): N 116.809 116.809 117.977 -1.168 RESID 67 (T): HA 3.846 3.846 3.915 -0.069 RESID 67 (T): C 176.323 176.323 176.281 0.042 RESID 67 (T): CA 66.206 66.206 65.937 0.269 RESID 67 (T): CB 68.417 68.417 68.445 -0.028 RESID 67 (T): H 8.901 8.901 8.591 0.310 RESID 68 (Q): N 120.255 120.255 119.714 0.541 RESID 68 (Q): HA 4.083 4.083 4.210 -0.127 RESID 68 (Q): C 179.056 179.056 178.077 0.979 RESID 68 (Q): CA 59.654 59.654 58.775 0.879 RESID 68 (Q): CB 27.931 27.931 27.743 0.188 RESID 68 (Q): H 8.290 8.290 8.780 -0.490 RESID 69 (M): N 120.434 120.434 119.368 1.066 RESID 69 (M): HA 3.918 3.918 4.184 -0.266 RESID 69 (M): C 177.390 177.390 178.133 -0.743 RESID 69 (M): CA 59.757 59.757 59.209 0.548 RESID 69 (M): CB 35.178 35.178 32.295 2.883 RESID 69 (M): H 7.718 7.718 8.052 -0.334 RESID 70 (V): N 118.137 118.137 119.465 -1.328 RESID 70 (V): HA 3.334 3.334 3.588 -0.254 RESID 70 (V): C 177.985 177.985 178.208 -0.223 RESID 70 (V): CA 66.374 66.374 66.681 -0.307 RESID 70 (V): CB 31.689 31.689 30.762 0.927 RESID 70 (V): H 7.322 7.322 7.363 -0.041 RESID 71 (E): N 118.717 118.717 118.321 0.396 RESID 71 (E): HA 3.932 3.932 3.931 0.001 RESID 71 (E): C 178.984 178.984 179.099 -0.115 RESID 71 (E): CA 59.328 59.328 59.449 -0.121 RESID 71 (E): CB 29.582 29.582 28.915 0.667 RESID 71 (E): H 8.446 8.446 8.446 0.000 RESID 72 (T): N 116.413 116.413 117.425 -1.012 RESID 72 (T): HA 3.885 3.885 3.966 -0.081 RESID 72 (T): C 176.837 176.837 176.750 0.087 RESID 72 (T): CA 66.924 66.924 66.459 0.465 RESID 72 (T): CB 68.594 68.594 68.575 0.019 RESID 72 (T): H 8.055 8.055 7.908 0.147 RESID 73 (V): N 119.440 119.440 120.857 -1.417 RESID 73 (V): HA 3.361 3.361 3.553 -0.192 RESID 73 (V): C 177.119 177.119 177.924 -0.805 RESID 73 (V): CA 66.473 66.473 66.489 -0.016 RESID 73 (V): CB 30.913 30.913 30.604 0.309 RESID 73 (V): H 7.521 7.521 7.921 -0.400 RESID 74 (Q): N 120.105 120.105 119.519 0.586 RESID 74 (Q): HA 3.641 3.641 3.832 -0.191 RESID 74 (Q): C 177.761 177.761 178.309 -0.548 RESID 74 (Q): CA 58.724 58.724 58.629 0.095 RESID 74 (Q): CB 29.297 29.297 28.337 0.960 RESID 74 (Q): H 8.884 8.884 8.470 0.414 RESID 75 (N): N 113.460 113.460 117.676 -4.216 RESID 75 (N): HA 4.362 4.362 4.436 -0.074 RESID 75 (N): C 176.122 176.122 177.638 -1.516 RESID 75 (N): CA 55.491 55.491 55.732 -0.241 RESID 75 (N): CB 38.972 38.972 38.515 0.457 RESID 75 (N): H 7.472 7.472 8.267 -0.795 RESID 76 (L): N 118.225 118.225 117.182 1.043 RESID 76 (L): HA 4.307 4.307 4.419 -0.112 RESID 76 (L): C 175.358 175.358 176.862 -1.504 RESID 76 (L): CA 55.378 55.378 55.872 -0.494 RESID 76 (L): CB 43.436 43.436 42.581 0.855 RESID 76 (L): H 7.130 7.130 7.614 -0.484 RESID 77 (A): N 122.753 122.753 119.987 2.766 RESID 77 (A): HA 4.446 4.446 4.559 -0.113 RESID 77 (A): C 173.976 173.976 175.084 -1.108 RESID 77 (A): CA 49.422 49.422 48.903 0.519 RESID 77 (A): CB 17.383 17.383 18.404 -1.021 RESID 77 (A): H 7.784 7.784 7.772 0.012 RESID 78 (P): HA 4.386 4.386 4.311 0.075 RESID 78 (P): C 177.311 177.311 176.499 0.812 RESID 78 (P): CA 64.598 64.598 64.027 0.571 RESID 78 (P): CB 32.141 32.141 31.740 0.401 RESID 79 (N): N 111.571 111.571 116.039 -4.468 RESID 79 (N): HA 4.754 4.754 4.786 -0.032 RESID 79 (N): C 175.765 175.765 174.158 1.607 RESID 79 (N): CA 53.162 53.162 53.129 0.033 RESID 79 (N): CB 37.882 37.882 39.298 -1.416 RESID 79 (N): H 7.868 7.868 8.408 -0.540 RESID 80 (L): N 119.219 119.219 119.237 -0.018 RESID 80 (L): HA 4.368 4.368 4.444 -0.076 RESID 80 (L): C 175.715 175.715 174.873 0.842 RESID 80 (L): CA 53.849 53.849 53.247 0.602 RESID 80 (L): CB 43.172 43.172 45.194 -2.022 RESID 80 (L): H 7.176 7.176 7.211 -0.035 RESID 81 (H): N 123.894 123.894 121.434 2.460 RESID 81 (H): HA 4.742 4.742 4.825 -0.083 RESID 81 (H): C 176.185 176.185 174.489 1.696 RESID 81 (H): CA 55.492 55.492 54.909 0.583 RESID 81 (H): CB 33.176 33.176 32.888 0.288 RESID 81 (H): H 9.023 9.023 8.085 0.938 RESID 82 (P): HA 4.013 4.013 4.204 -0.191 RESID 82 (P): C 178.774 178.774 178.643 0.131 RESID 82 (P): CA 66.395 66.395 65.652 0.743 RESID 82 (P): CB 32.035 32.035 32.130 -0.095 RESID 83 (E): N 120.128 120.128 119.118 1.010 RESID 83 (E): HA 4.410 4.410 4.159 0.251 RESID 83 (E): C 181.651 181.651 178.876 2.775 RESID 83 (E): CA 59.229 59.229 59.841 -0.612 RESID 83 (E): CB 29.296 29.296 29.504 -0.208 RESID 83 (E): H 11.938 11.938 8.249 3.689 RESID 84 (Q): N 117.052 117.052 119.497 -2.445 RESID 84 (Q): HA 3.981 3.981 3.962 0.019 RESID 84 (Q): C 179.958 179.958 178.911 1.047 RESID 84 (Q): CA 58.950 58.950 58.651 0.298 RESID 84 (Q): CB 30.670 30.670 28.445 2.224 RESID 84 (Q): H 7.467 7.467 7.481 -0.014 RESID 85 (I): N 120.448 120.448 121.221 -0.773 RESID 85 (I): HA 3.333 3.333 3.638 -0.305 RESID 85 (I): C 176.960 176.960 177.397 -0.437 RESID 85 (I): CA 66.528 66.528 65.516 1.012 RESID 85 (I): CB 37.812 37.812 37.581 0.231 RESID 85 (I): H 7.750 7.750 8.142 -0.392 RESID 86 (R): N 119.593 119.593 119.752 -0.159 RESID 86 (R): HA 3.723 3.723 3.879 -0.156 RESID 86 (R): C 177.115 177.115 178.367 -1.252 RESID 86 (R): CA 60.819 60.819 59.549 1.270 RESID 86 (R): CB 30.226 30.226 29.731 0.495 RESID 86 (R): H 8.868 8.868 7.778 1.090 RESID 87 (Y): N 116.869 116.869 120.332 -3.463 RESID 87 (Y): HA 4.500 4.500 4.348 0.152 RESID 87 (Y): C 177.597 177.597 178.007 -0.410 RESID 87 (Y): CA 60.123 60.123 60.295 -0.172 RESID 87 (Y): CB 38.435 38.435 38.075 0.360 RESID 87 (Y): H 7.684 7.684 8.307 -0.623 RESID 88 (S): N 110.655 110.655 116.309 -5.654 RESID 88 (S): HA 4.155 4.155 3.910 0.245 RESID 88 (S): C 177.666 177.666 176.948 0.718 RESID 88 (S): CA 61.207 61.207 62.489 -1.282 RESID 88 (S): CB 62.880 62.880 62.879 0.001 RESID 88 (S): H 7.510 7.510 8.326 -0.816 RESID 89 (L): N 119.356 119.356 123.301 -3.945 RESID 89 (L): HA 4.193 4.193 4.086 0.107 RESID 89 (L): C 180.057 180.057 179.466 0.591 RESID 89 (L): CA 57.377 57.377 57.882 -0.505 RESID 89 (L): CB 43.345 43.345 41.643 1.702 RESID 89 (L): H 8.522 8.522 8.728 -0.206 RESID 90 (E): N 120.190 120.190 119.554 0.636 RESID 90 (E): HA 4.116 4.116 4.283 -0.167 RESID 90 (E): C 177.812 177.812 179.358 -1.546 RESID 90 (E): CA 59.042 59.042 59.474 -0.432 RESID 90 (E): CB 29.992 29.992 29.474 0.517 RESID 90 (E): H 8.511 8.511 8.025 0.486 RESID 91 (N): N 115.736 115.736 118.356 -2.620 RESID 91 (N): HA 4.686 4.686 4.487 0.199 RESID 91 (N): C 177.109 177.109 177.867 -0.758 RESID 91 (N): CA 55.690 55.690 56.228 -0.538 RESID 91 (N): CB 40.486 40.486 38.722 1.764 RESID 91 (N): H 7.465 7.465 7.866 -0.401 RESID 92 (T): N 110.330 110.330 109.944 0.386 RESID 92 (T): HA 4.142 4.142 4.230 -0.088 RESID 92 (T): C 176.599 176.599 176.153 0.446 RESID 92 (T): CA 62.581 62.581 64.681 -2.100 RESID 92 (T): CB 70.198 70.198 69.686 0.512 RESID 92 (T): H 9.251 9.251 8.308 0.943 RESID 93 (G): N 112.211 112.211 110.591 1.620 RESID 93 (G): C 174.132 174.132 173.693 0.439 RESID 93 (G): CA 45.671 45.671 45.149 0.522 RESID 93 (G): H 8.682 8.682 8.204 0.478 RESID 94 (S): N 111.808 111.808 115.314 -3.506 RESID 94 (S): HA 4.784 4.784 4.693 0.091 RESID 94 (S): C 173.862 173.862 174.327 -0.465 RESID 94 (S): CA 56.221 56.221 57.041 -0.820 RESID 94 (S): CB 64.454 64.454 66.655 -2.201 RESID 94 (S): H 8.058 8.058 7.197 0.861 RESID 95 (V): N 129.818 129.818 125.287 4.531 RESID 95 (V): HA 3.357 3.357 3.607 -0.250 RESID 95 (V): C 176.909 176.909 177.539 -0.630 RESID 95 (V): CA 66.806 66.806 67.499 -0.692 RESID 95 (V): CB 32.319 32.319 31.963 0.356 RESID 95 (V): H 8.983 8.983 8.868 0.115 RESID 96 (E): N 117.745 117.745 119.091 -1.346 RESID 96 (E): HA 3.824 3.824 3.849 -0.025 RESID 96 (E): C 179.126 179.126 178.473 0.653 RESID 96 (E): CA 60.825 60.825 60.067 0.758 RESID 96 (E): CB 29.009 29.009 28.726 0.283 RESID 96 (E): H 8.673 8.673 8.758 -0.085 RESID 97 (E): N 120.049 120.049 120.648 -0.599 RESID 97 (E): HA 4.146 4.146 4.085 0.061 RESID 97 (E): C 178.947 178.947 178.559 0.388 RESID 97 (E): CA 58.941 58.941 59.363 -0.422 RESID 97 (E): CB 29.744 29.744 29.042 0.702 RESID 97 (E): H 8.125 8.125 8.477 -0.352 RESID 98 (T): N 118.623 118.623 115.895 2.728 RESID 98 (T): HA 3.805 3.805 4.122 -0.317 RESID 98 (T): C 175.676 175.676 176.774 -1.098 RESID 98 (T): CA 70.162 70.162 66.966 3.196 RESID 98 (T): CB 69.317 69.317 68.733 0.584 RESID 98 (T): H 8.038 8.038 7.703 0.335 RESID 99 (V): N 120.683 120.683 121.792 -1.109 RESID 99 (V): HA 3.541 3.541 3.736 -0.195 RESID 99 (V): C 177.456 177.456 177.607 -0.151 RESID 99 (V): CA 67.924 67.924 67.029 0.895 RESID 99 (V): CB 31.566 31.566 31.557 0.009 RESID 99 (V): H 8.724 8.724 8.487 0.237 RESID 100 (E): N 120.914 120.914 119.715 1.199 RESID 100 (E): HA 4.014 4.014 4.052 -0.038 RESID 100 (E): C 179.857 179.857 179.334 0.523 RESID 100 (E): CA 60.220 60.220 59.978 0.242 RESID 100 (E): CB 29.208 29.208 29.474 -0.266 RESID 100 (E): H 8.324 8.324 8.674 -0.350 RESID 101 (R): N 118.451 118.451 118.582 -0.131 RESID 101 (R): HA 3.873 3.873 4.184 -0.311 RESID 101 (R): C 178.078 178.078 178.305 -0.227 RESID 101 (R): CA 59.978 59.978 58.885 1.093 RESID 101 (R): CB 29.946 29.946 29.879 0.067 RESID 101 (R): H 8.197 8.197 8.095 0.102 RESID 102 (Y): N 119.888 119.888 124.025 -4.137 RESID 102 (Y): HA 4.475 4.475 4.403 0.072 RESID 102 (Y): C 180.056 180.056 178.074 1.982 RESID 102 (Y): CA 61.526 61.526 61.099 0.427 RESID 102 (Y): CB 37.516 37.516 38.387 -0.871 RESID 102 (Y): H 8.180 8.180 8.149 0.031 RESID 103 (L): N 122.091 122.091 118.823 3.268 RESID 103 (L): HA 3.831 3.831 3.584 0.247 RESID 103 (L): C 178.973 178.973 177.949 1.024 RESID 103 (L): CA 57.425 57.425 57.378 0.047 RESID 103 (L): CB 41.622 41.622 41.257 0.365 RESID 103 (L): H 9.050 9.050 8.332 0.718 RESID 104 (R): N 116.388 116.388 119.604 -3.216 RESID 104 (R): HA 4.376 4.376 4.355 0.021 RESID 104 (R): C 176.877 176.877 177.276 -0.399 RESID 104 (R): CA 56.572 56.572 55.748 0.824 RESID 104 (R): CB 30.478 30.478 30.514 -0.036 RESID 104 (R): H 7.888 7.888 7.681 0.207 RESID 105 (G): N 107.432 107.432 108.234 -0.802 RESID 105 (G): C 174.796 174.796 174.464 0.332 RESID 105 (G): CA 45.332 45.332 44.918 0.414 RESID 105 (G): H 7.688 7.688 7.932 -0.244 RESID 106 (D): N 121.505 121.505 121.157 0.348 RESID 106 (D): HA 4.381 4.381 4.608 -0.227 RESID 106 (D): C 175.595 175.595 176.736 -1.141 RESID 106 (D): CA 55.037 55.037 54.033 1.004 RESID 106 (D): CB 40.571 40.571 42.074 -1.503 RESID 106 (D): H 7.878 7.878 8.025 -0.147 RESID 107 (E): N 119.581 119.581 118.740 0.841 RESID 107 (E): HA 4.382 4.382 4.407 -0.025 RESID 107 (E): C 177.123 177.123 175.546 1.577 RESID 107 (E): CA 56.475 56.475 56.735 -0.260 RESID 107 (E): CB 30.522 30.522 30.354 0.168 RESID 107 (E): H 8.394 8.394 8.505 -0.112 RESID 108 (F): N 126.975 126.975 120.681 6.294 RESID 108 (F): HA 4.622 4.622 4.822 -0.200 RESID 108 (F): C 176.186 176.186 175.417 0.769 RESID 108 (F): CA 57.230 57.230 57.434 -0.204 RESID 108 (F): CB 40.244 40.244 40.653 -0.409 RESID 108 (F): H 9.373 9.373 8.668 0.705 RESID 109 (S): N 121.198 121.198 119.278 1.920 RESID 109 (S): HA 4.582 4.582 4.674 -0.092 RESID 109 (S): C 175.060 175.060 173.280 1.780 RESID 109 (S): CA 58.928 58.928 57.388 1.540 RESID 109 (S): CB 64.213 64.213 64.733 -0.520 RESID 109 (S): H 8.694 8.694 8.182 0.512 RESID 110 (F): N 121.734 121.734 119.921 1.813 RESID 110 (F): HA 4.187 4.187 4.419 -0.232 RESID 110 (F): C 172.930 172.930 173.921 -0.991 RESID 110 (F): CA 57.749 57.749 55.895 1.854 RESID 110 (F): CB 38.497 38.497 39.018 -0.521 RESID 110 (F): H 8.965 8.965 8.404 0.561 RESID 111 (P): HA 3.349 3.349 3.880 -0.531 RESID 111 (P): CA 61.072 61.072 61.343 -0.271 RESID 112 (P): HA 4.318 4.318 4.233 0.085 RESID 112 (P): C 177.703 177.703 178.134 -0.431 RESID 112 (P): CA 63.589 63.589 63.753 -0.164 RESID 112 (P): CB 31.758 31.758 31.357 0.401 RESID 113 (G): N 110.960 110.960 110.468 0.492 RESID 113 (G): C 174.074 174.074 174.619 -0.545 RESID 113 (G): CA 45.160 45.160 45.275 -0.115 RESID 113 (G): H 8.682 8.682 8.656 0.026 RESID 114 (F): N 120.992 120.992 120.131 0.861 RESID 114 (F): HA 4.310 4.310 4.397 -0.087 RESID 114 (F): C 174.567 174.567 176.513 -1.946 RESID 114 (F): CA 59.324 59.324 59.485 -0.161 RESID 114 (F): CB 40.149 40.149 40.033 0.116 RESID 114 (F): H 7.771 7.771 7.863 -0.092 N HA C CA CB H RESID 43 (M): 2.003 -0.750 0.871 0.084 -0.490 -1.227 RESID 44 (G): 1.522 ----- -0.097 -0.230 ----- -0.338 RESID 45 (P): ----- -0.205 0.656 0.563 -0.536 ----- RESID 46 (Q): -0.160 0.018 0.137 0.904 0.377 -0.017 RESID 47 (G): 1.172 ----- 1.011 0.845 ----- 0.574 RESID 48 (S): 1.466 -0.155 2.364 0.909 -0.752 0.029 RESID 49 (T): 1.568 -0.305 2.330 0.201 -0.829 -0.496 RESID 50 (Q): 1.344 -0.227 1.817 1.063 -1.352 -0.159 RESID 51 (N): 0.981 -0.183 0.369 1.188 -0.420 0.090 RESID 52 (A): 0.389 -0.136 1.711 0.680 1.611 -0.215 RESID 53 (L): -1.533 -0.412 2.517 -0.046 -1.827 0.286 RESID 54 (R): -3.500 -0.270 0.974 0.676 -1.636 -0.224 RESID 55 (R): -0.502 0.192 0.029 -1.135 1.010 -0.258 RESID 56 (T): 3.774 0.119 0.511 -0.007 0.473 0.665 RESID 57 (G): 1.991 ----- -0.226 -0.089 ----- 0.128 RESID 58 (R): 1.028 0.259 0.506 -0.128 1.979 -0.230 RESID 59 (V): 6.824 -0.038 0.200 0.699 0.585 0.558 RESID 60 (N): 3.843 0.213 0.065 -0.766 0.427 0.204 RESID 61 (G): 2.119 ----- 0.547 0.310 ----- -0.185 RESID 62 (G): -0.847 ----- 0.699 0.218 ----- 0.589 RESID 63 (H): -0.499 -0.235 -0.062 0.761 -1.617 0.048 RESID 64 (P): ----- -0.081 -0.032 0.185 -0.563 ----- RESID 65 (V): 6.856 -0.402 0.788 2.886 -0.052 0.209 RESID 66 (T): 6.028 0.122 0.826 -0.452 0.135 -0.132 RESID 67 (T): -1.168 -0.069 0.042 0.269 -0.028 0.310 RESID 68 (Q): 0.541 -0.127 0.979 0.879 0.188 -0.490 RESID 69 (M): 1.066 -0.266 -0.743 0.548 2.883 -0.334 RESID 70 (V): -1.328 -0.254 -0.223 -0.307 0.927 -0.041 RESID 71 (E): 0.396 0.001 -0.115 -0.121 0.667 0.000 RESID 72 (T): -1.012 -0.081 0.087 0.465 0.019 0.147 RESID 73 (V): -1.417 -0.192 -0.805 -0.016 0.309 -0.400 RESID 74 (Q): 0.586 -0.191 -0.548 0.095 0.960 0.414 RESID 75 (N): -4.216 -0.074 -1.516 -0.241 0.457 -0.795 RESID 76 (L): 1.043 -0.112 -1.504 -0.494 0.855 -0.484 RESID 77 (A): 2.766 -0.113 -1.108 0.519 -1.021 0.012 RESID 78 (P): ----- 0.075 0.812 0.571 0.401 ----- RESID 79 (N): -4.468 -0.032 1.607 0.033 -1.416 -0.540 RESID 80 (L): -0.018 -0.076 0.842 0.602 -2.022 -0.035 RESID 81 (H): 2.460 -0.083 1.696 0.583 0.288 0.938 RESID 82 (P): ----- -0.191 0.131 0.743 -0.095 ----- RESID 83 (E): 1.010 0.251 2.775 -0.612 -0.208 3.689 RESID 84 (Q): -2.445 0.019 1.047 0.298 2.224 -0.014 RESID 85 (I): -0.773 -0.305 -0.437 1.012 0.231 -0.392 RESID 86 (R): -0.159 -0.156 -1.252 1.270 0.495 1.090 RESID 87 (Y): -3.463 0.152 -0.410 -0.172 0.360 -0.623 RESID 88 (S): -5.654 0.245 0.718 -1.282 0.001 -0.816 RESID 89 (L): -3.945 0.107 0.591 -0.505 1.702 -0.206 RESID 90 (E): 0.636 -0.167 -1.546 -0.432 0.517 0.486 RESID 91 (N): -2.620 0.199 -0.758 -0.538 1.764 -0.401 RESID 92 (T): 0.386 -0.088 0.446 -2.100 0.512 0.943 RESID 93 (G): 1.620 ----- 0.439 0.522 ----- 0.478 RESID 94 (S): -3.506 0.091 -0.465 -0.820 -2.201 0.861 RESID 95 (V): 4.531 -0.250 -0.630 -0.692 0.356 0.115 RESID 96 (E): -1.346 -0.025 0.653 0.758 0.283 -0.085 RESID 97 (E): -0.599 0.061 0.388 -0.422 0.702 -0.352 RESID 98 (T): 2.728 -0.317 -1.098 3.196 0.584 0.335 RESID 99 (V): -1.109 -0.195 -0.151 0.895 0.009 0.237 RESID 100 (E): 1.199 -0.038 0.523 0.242 -0.266 -0.350 RESID 101 (R): -0.131 -0.311 -0.227 1.093 0.067 0.102 RESID 102 (Y): -4.137 0.072 1.982 0.427 -0.871 0.031 RESID 103 (L): 3.268 0.247 1.024 0.047 0.365 0.718 RESID 104 (R): -3.216 0.021 -0.399 0.824 -0.036 0.207 RESID 105 (G): -0.802 ----- 0.332 0.414 ----- -0.244 RESID 106 (D): 0.348 -0.227 -1.141 1.004 -1.503 -0.147 RESID 107 (E): 0.841 -0.025 1.577 -0.260 0.168 -0.112 RESID 108 (F): 6.294 -0.200 0.769 -0.204 -0.409 0.705 RESID 109 (S): 1.920 -0.092 1.780 1.540 -0.520 0.512 RESID 110 (F): 1.813 -0.232 -0.991 1.854 -0.521 0.561 RESID 111 (P): ----- -0.531 ----- -0.271 ----- ----- RESID 112 (P): ----- 0.085 -0.431 -0.164 0.401 ----- RESID 113 (G): 0.492 ----- -0.545 -0.115 ----- 0.026 RESID 114 (F): 0.861 -0.087 -1.946 -0.161 0.116 -0.092 DATA CS_STAT_INFO N RMS: 2.667 ppm Count: 66 Average Difference: -0.381 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 81 Average Difference: 0.065 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 72 Average Difference: -0.302 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 73 Average Difference: -0.284 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 64 Average Difference: -0.040 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 66 Average Difference: -0.089 +/- 0.640 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 5.091 -0.734 RESID 42 (A): C 177.825 177.825 177.273 0.552 RESID 42 (A): CA 52.674 52.674 52.488 0.186 RESID 42 (A): CB 19.452 19.452 19.751 -0.299 RESID 43 (M): N 119.667 119.667 118.801 0.866 RESID 43 (M): HA 4.549 4.549 4.563 -0.014 RESID 43 (M): C 176.478 176.478 175.669 0.809 RESID 43 (M): CA 55.344 55.344 54.924 0.420 RESID 43 (M): CB 33.129 33.129 35.205 -2.076 RESID 43 (M): H 8.507 8.507 8.370 0.137 RESID 44 (G): N 110.244 110.244 108.436 1.808 RESID 44 (G): C 172.009 172.009 172.363 -0.354 RESID 44 (G): CA 44.642 44.642 44.764 -0.122 RESID 44 (G): H 8.251 8.251 8.567 -0.316 RESID 45 (P): HA 4.433 4.433 4.494 -0.061 RESID 45 (P): C 177.510 177.510 176.023 1.487 RESID 45 (P): CA 63.405 63.405 63.440 -0.035 RESID 45 (P): CB 32.106 32.106 31.859 0.247 RESID 46 (Q): N 120.607 120.607 120.239 0.368 RESID 46 (Q): HA 4.346 4.346 4.585 -0.239 RESID 46 (Q): C 176.687 176.687 174.778 1.909 RESID 46 (Q): CA 56.056 56.056 55.352 0.704 RESID 46 (Q): CB 29.423 29.423 30.386 -0.963 RESID 46 (Q): H 8.628 8.628 8.205 0.423 RESID 47 (G): N 110.011 110.011 108.830 1.181 RESID 47 (G): C 174.308 174.308 172.883 1.425 RESID 47 (G): CA 45.434 45.434 44.634 0.800 RESID 47 (G): H 8.411 8.411 8.861 -0.450 RESID 48 (S): N 115.646 115.646 114.442 1.204 RESID 48 (S): HA 4.542 4.542 5.317 -0.775 RESID 48 (S): C 175.288 175.288 173.825 1.463 RESID 48 (S): CA 58.437 58.437 58.054 0.383 RESID 48 (S): CB 63.965 63.965 65.858 -1.893 RESID 48 (S): H 8.284 8.284 9.112 -0.828 RESID 49 (T): N 115.928 115.928 114.307 1.621 RESID 49 (T): HA 4.343 4.343 4.767 -0.424 RESID 49 (T): C 174.948 174.948 172.632 2.316 RESID 49 (T): CA 62.294 62.294 61.997 0.297 RESID 49 (T): CB 69.614 69.614 69.538 0.076 RESID 49 (T): H 8.282 8.282 8.317 -0.035 RESID 50 (Q): N 122.155 122.155 119.776 2.379 RESID 50 (Q): HA 4.387 4.387 4.902 -0.515 RESID 50 (Q): C 176.071 176.071 174.356 1.715 RESID 50 (Q): CA 56.390 56.390 54.533 1.857 RESID 50 (Q): CB 29.226 29.226 31.273 -2.047 RESID 50 (Q): H 8.401 8.401 8.603 -0.202 RESID 51 (N): N 119.604 119.604 117.954 1.650 RESID 51 (N): HA 4.638 4.638 4.919 -0.281 RESID 51 (N): C 175.275 175.275 174.032 1.243 RESID 51 (N): CA 53.650 53.650 52.910 0.741 RESID 51 (N): CB 38.857 38.857 40.500 -1.643 RESID 51 (N): H 8.395 8.395 8.466 -0.071 RESID 52 (A): N 124.054 124.054 124.992 -0.938 RESID 52 (A): HA 4.262 4.262 4.822 -0.560 RESID 52 (A): C 177.915 177.915 176.039 1.876 RESID 52 (A): CA 53.091 53.091 51.954 1.137 RESID 52 (A): CB 19.174 19.174 18.841 0.333 RESID 52 (A): H 8.227 8.227 8.580 -0.353 RESID 53 (L): N 120.325 120.325 121.730 -1.405 RESID 53 (L): HA 4.292 4.292 4.910 -0.618 RESID 53 (L): C 177.531 177.531 177.063 0.468 RESID 53 (L): CA 55.443 55.443 53.879 1.564 RESID 53 (L): CB 42.207 42.207 44.062 -1.855 RESID 53 (L): H 8.097 8.097 7.847 0.250 RESID 54 (R): N 121.409 121.409 117.892 3.517 RESID 54 (R): HA 4.333 4.333 4.010 0.323 RESID 54 (R): C 176.332 176.332 176.817 -0.485 RESID 54 (R): CA 56.187 56.187 56.848 -0.661 RESID 54 (R): CB 30.736 30.736 28.280 2.455 RESID 54 (R): H 8.155 8.155 8.706 -0.551 RESID 55 (R): N 122.380 122.380 119.605 2.775 RESID 55 (R): HA 4.418 4.418 4.121 0.297 RESID 55 (R): C 176.563 176.563 176.352 0.211 RESID 55 (R): CA 56.289 56.289 58.013 -1.724 RESID 55 (R): CB 30.838 30.838 30.067 0.771 RESID 55 (R): H 8.389 8.389 8.094 0.295 RESID 56 (T): N 114.693 114.693 115.917 -1.224 RESID 56 (T): HA 4.372 4.372 4.280 0.092 RESID 56 (T): C 175.062 175.062 174.725 0.337 RESID 56 (T): CA 61.926 61.926 62.425 -0.499 RESID 56 (T): CB 70.016 70.016 69.277 0.739 RESID 56 (T): H 8.204 8.204 7.844 0.360 RESID 57 (G): N 111.042 111.042 110.173 0.869 RESID 57 (G): C 173.868 173.868 174.176 -0.308 RESID 57 (G): CA 45.291 45.291 44.623 0.668 RESID 57 (G): H 8.424 8.424 8.261 0.163 RESID 58 (R): N 120.824 120.824 120.446 0.378 RESID 58 (R): HA 4.386 4.386 4.382 0.004 RESID 58 (R): C 176.522 176.522 176.321 0.201 RESID 58 (R): CA 56.111 56.111 55.560 0.551 RESID 58 (R): CB 31.074 31.074 30.782 0.292 RESID 58 (R): H 8.232 8.232 8.422 -0.190 RESID 59 (V): N 121.437 121.437 124.472 -3.035 RESID 59 (V): HA 4.120 4.120 3.942 0.178 RESID 59 (V): C 176.022 176.022 176.191 -0.169 RESID 59 (V): CA 62.413 62.413 62.249 0.164 RESID 59 (V): CB 32.815 32.815 32.751 0.064 RESID 59 (V): H 8.307 8.307 8.436 -0.129 RESID 60 (N): N 122.487 122.487 121.740 0.747 RESID 60 (N): HA 4.737 4.737 4.838 -0.101 RESID 60 (N): C 175.521 175.521 174.785 0.736 RESID 60 (N): CA 53.375 53.375 52.956 0.419 RESID 60 (N): CB 39.098 39.098 39.505 -0.407 RESID 60 (N): H 8.593 8.593 8.287 0.306 RESID 61 (G): N 109.681 109.681 107.822 1.859 RESID 61 (G): C 174.361 174.361 174.383 -0.022 RESID 61 (G): CA 45.499 45.499 44.909 0.590 RESID 61 (G): H 8.407 8.407 8.222 0.185 RESID 62 (G): N 108.197 108.197 108.351 -0.154 RESID 62 (G): C 173.866 173.866 175.126 -1.260 RESID 62 (G): CA 45.112 45.112 45.428 -0.316 RESID 62 (G): H 8.209 8.209 8.304 -0.095 RESID 63 (H): N 121.370 121.370 119.701 1.669 RESID 63 (H): HA 4.799 4.799 4.736 0.063 RESID 63 (H): C 173.562 173.562 173.718 -0.156 RESID 63 (H): CA 54.846 54.846 54.133 0.713 RESID 63 (H): CB 30.172 30.172 30.319 -0.146 RESID 63 (H): H 8.587 8.587 8.100 0.487 RESID 64 (P): HA 4.461 4.461 4.489 -0.028 RESID 64 (P): C 176.406 176.406 176.232 0.174 RESID 64 (P): CA 63.088 63.088 62.927 0.161 RESID 64 (P): CB 32.003 32.003 32.003 0.000 RESID 65 (V): N 122.214 122.214 119.946 2.268 RESID 65 (V): HA 4.354 4.354 4.584 -0.230 RESID 65 (V): C 176.217 176.217 175.933 0.284 RESID 65 (V): CA 62.233 62.233 60.020 2.213 RESID 65 (V): CB 34.354 34.354 33.653 0.701 RESID 65 (V): H 8.436 8.436 8.276 0.160 RESID 66 (T): N 118.215 118.215 117.210 1.005 RESID 66 (T): HA 4.844 4.844 4.752 0.092 RESID 66 (T): C 175.632 175.632 175.564 0.068 RESID 66 (T): CA 59.250 59.250 59.764 -0.514 RESID 66 (T): CB 71.632 71.632 70.806 0.826 RESID 66 (T): H 7.765 7.765 8.124 -0.359 RESID 67 (T): N 116.809 116.809 117.927 -1.118 RESID 67 (T): HA 3.846 3.846 3.972 -0.126 RESID 67 (T): C 176.323 176.323 176.376 -0.053 RESID 67 (T): CA 66.206 66.206 66.303 -0.097 RESID 67 (T): CB 68.417 68.417 68.623 -0.206 RESID 67 (T): H 8.901 8.901 8.568 0.333 RESID 68 (Q): N 120.255 120.255 119.126 1.129 RESID 68 (Q): HA 4.083 4.083 4.305 -0.222 RESID 68 (Q): C 179.056 179.056 178.283 0.773 RESID 68 (Q): CA 59.654 59.654 58.636 1.018 RESID 68 (Q): CB 27.931 27.931 27.799 0.132 RESID 68 (Q): H 8.290 8.290 8.830 -0.540 RESID 69 (M): N 120.434 120.434 119.605 0.829 RESID 69 (M): HA 3.918 3.918 4.151 -0.233 RESID 69 (M): C 177.390 177.390 178.450 -1.060 RESID 69 (M): CA 59.757 59.757 59.118 0.639 RESID 69 (M): CB 35.178 35.178 32.735 2.443 RESID 69 (M): H 7.718 7.718 7.840 -0.122 RESID 70 (V): N 118.137 118.137 119.605 -1.468 RESID 70 (V): HA 3.334 3.334 3.486 -0.152 RESID 70 (V): C 177.985 177.985 178.032 -0.047 RESID 70 (V): CA 66.374 66.374 66.984 -0.610 RESID 70 (V): CB 31.689 31.689 31.299 0.390 RESID 70 (V): H 7.322 7.322 7.488 -0.166 RESID 71 (E): N 118.717 118.717 118.198 0.519 RESID 71 (E): HA 3.932 3.932 3.971 -0.039 RESID 71 (E): C 178.984 178.984 178.975 0.009 RESID 71 (E): CA 59.328 59.328 59.449 -0.121 RESID 71 (E): CB 29.582 29.582 28.881 0.701 RESID 71 (E): H 8.446 8.446 8.654 -0.208 RESID 72 (T): N 116.413 116.413 117.553 -1.140 RESID 72 (T): HA 3.885 3.885 3.918 -0.033 RESID 72 (T): C 176.837 176.837 176.747 0.090 RESID 72 (T): CA 66.924 66.924 66.585 0.339 RESID 72 (T): CB 68.594 68.594 68.483 0.112 RESID 72 (T): H 8.055 8.055 7.886 0.169 RESID 73 (V): N 119.440 119.440 121.395 -1.955 RESID 73 (V): HA 3.361 3.361 3.443 -0.082 RESID 73 (V): C 177.119 177.119 177.718 -0.599 RESID 73 (V): CA 66.473 66.473 67.041 -0.568 RESID 73 (V): CB 30.913 30.913 31.436 -0.523 RESID 73 (V): H 7.521 7.521 7.809 -0.288 RESID 74 (Q): N 120.105 120.105 119.022 1.083 RESID 74 (Q): HA 3.641 3.641 3.934 -0.293 RESID 74 (Q): C 177.761 177.761 178.278 -0.517 RESID 74 (Q): CA 58.724 58.724 58.575 0.149 RESID 74 (Q): CB 29.297 29.297 28.308 0.989 RESID 74 (Q): H 8.884 8.884 8.459 0.425 RESID 75 (N): N 113.460 113.460 117.791 -4.331 RESID 75 (N): HA 4.362 4.362 4.428 -0.066 RESID 75 (N): C 176.122 176.122 177.655 -1.533 RESID 75 (N): CA 55.491 55.491 55.800 -0.309 RESID 75 (N): CB 38.972 38.972 38.484 0.488 RESID 75 (N): H 7.472 7.472 8.393 -0.921 RESID 76 (L): N 118.225 118.225 117.804 0.421 RESID 76 (L): HA 4.307 4.307 4.316 -0.009 RESID 76 (L): C 175.358 175.358 176.304 -0.946 RESID 76 (L): CA 55.378 55.378 56.486 -1.108 RESID 76 (L): CB 43.436 43.436 42.612 0.824 RESID 76 (L): H 7.130 7.130 7.584 -0.454 RESID 77 (A): N 122.753 122.753 119.041 3.712 RESID 77 (A): HA 4.446 4.446 4.464 -0.018 RESID 77 (A): C 173.976 173.976 174.653 -0.677 RESID 77 (A): CA 49.422 49.422 48.462 0.960 RESID 77 (A): CB 17.383 17.383 18.245 -0.862 RESID 77 (A): H 7.784 7.784 7.950 -0.166 RESID 78 (P): HA 4.386 4.386 4.403 -0.017 RESID 78 (P): C 177.311 177.311 176.598 0.713 RESID 78 (P): CA 64.598 64.598 63.498 1.100 RESID 78 (P): CB 32.141 32.141 31.709 0.432 RESID 79 (N): N 111.571 111.571 116.563 -4.992 RESID 79 (N): HA 4.754 4.754 4.760 -0.006 RESID 79 (N): C 175.765 175.765 174.734 1.031 RESID 79 (N): CA 53.162 53.162 53.336 -0.174 RESID 79 (N): CB 37.882 37.882 39.116 -1.234 RESID 79 (N): H 7.868 7.868 8.320 -0.452 RESID 80 (L): N 119.219 119.219 118.540 0.679 RESID 80 (L): HA 4.368 4.368 4.432 -0.064 RESID 80 (L): C 175.715 175.715 174.751 0.964 RESID 80 (L): CA 53.849 53.849 53.267 0.582 RESID 80 (L): CB 43.172 43.172 45.677 -2.505 RESID 80 (L): H 7.176 7.176 7.204 -0.028 RESID 81 (H): N 123.894 123.894 121.738 2.156 RESID 81 (H): HA 4.742 4.742 4.794 -0.052 RESID 81 (H): C 176.185 176.185 174.499 1.686 RESID 81 (H): CA 55.492 55.492 55.460 0.032 RESID 81 (H): CB 33.176 33.176 32.731 0.445 RESID 81 (H): H 9.023 9.023 8.222 0.801 RESID 82 (P): HA 4.013 4.013 4.236 -0.223 RESID 82 (P): C 178.774 178.774 178.467 0.307 RESID 82 (P): CA 66.395 66.395 65.416 0.979 RESID 82 (P): CB 32.035 32.035 32.144 -0.109 RESID 83 (E): N 120.128 120.128 118.989 1.139 RESID 83 (E): HA 4.410 4.410 4.202 0.208 RESID 83 (E): C 181.651 181.651 178.838 2.813 RESID 83 (E): CA 59.229 59.229 59.216 0.013 RESID 83 (E): CB 29.296 29.296 29.491 -0.195 RESID 83 (E): H 11.938 11.938 8.249 3.689 RESID 84 (Q): N 117.052 117.052 119.456 -2.404 RESID 84 (Q): HA 3.981 3.981 3.895 0.086 RESID 84 (Q): C 179.958 179.958 178.636 1.322 RESID 84 (Q): CA 58.950 58.950 58.585 0.365 RESID 84 (Q): CB 30.670 30.670 28.454 2.216 RESID 84 (Q): H 7.467 7.467 7.415 0.052 RESID 85 (I): N 120.448 120.448 120.522 -0.074 RESID 85 (I): HA 3.333 3.333 3.665 -0.332 RESID 85 (I): C 176.960 176.960 177.458 -0.498 RESID 85 (I): CA 66.528 66.528 65.392 1.136 RESID 85 (I): CB 37.812 37.812 37.567 0.245 RESID 85 (I): H 7.750 7.750 7.740 0.010 RESID 86 (R): N 119.593 119.593 119.622 -0.029 RESID 86 (R): HA 3.723 3.723 3.844 -0.120 RESID 86 (R): C 177.115 177.115 178.113 -0.998 RESID 86 (R): CA 60.819 60.819 59.856 0.963 RESID 86 (R): CB 30.226 30.226 29.622 0.604 RESID 86 (R): H 8.868 8.868 7.591 1.277 RESID 87 (Y): N 116.869 116.869 119.602 -2.733 RESID 87 (Y): HA 4.500 4.500 4.303 0.197 RESID 87 (Y): C 177.597 177.597 177.603 -0.006 RESID 87 (Y): CA 60.123 60.123 60.517 -0.394 RESID 87 (Y): CB 38.435 38.435 38.022 0.413 RESID 87 (Y): H 7.684 7.684 8.306 -0.622 RESID 88 (S): N 110.655 110.655 116.096 -5.441 RESID 88 (S): HA 4.155 4.155 3.794 0.361 RESID 88 (S): C 177.666 177.666 176.642 1.024 RESID 88 (S): CA 61.207 61.207 62.644 -1.437 RESID 88 (S): CB 62.880 62.880 62.877 0.003 RESID 88 (S): H 7.510 7.510 8.302 -0.792 RESID 89 (L): N 119.356 119.356 122.055 -2.699 RESID 89 (L): HA 4.193 4.193 4.063 0.130 RESID 89 (L): C 180.057 180.057 179.773 0.284 RESID 89 (L): CA 57.377 57.377 57.928 -0.551 RESID 89 (L): CB 43.345 43.345 41.618 1.727 RESID 89 (L): H 8.522 8.522 8.787 -0.265 RESID 90 (E): N 120.190 120.190 119.171 1.019 RESID 90 (E): HA 4.116 4.116 4.190 -0.074 RESID 90 (E): C 177.812 177.812 179.232 -1.420 RESID 90 (E): CA 59.042 59.042 59.539 -0.497 RESID 90 (E): CB 29.992 29.992 29.250 0.742 RESID 90 (E): H 8.511 8.511 7.926 0.585 RESID 91 (N): N 115.736 115.736 117.993 -2.257 RESID 91 (N): HA 4.686 4.686 4.498 0.188 RESID 91 (N): C 177.109 177.109 177.991 -0.882 RESID 91 (N): CA 55.690 55.690 56.115 -0.425 RESID 91 (N): CB 40.486 40.486 38.717 1.769 RESID 91 (N): H 7.465 7.465 7.829 -0.364 RESID 92 (T): N 110.330 110.330 111.233 -0.903 RESID 92 (T): HA 4.142 4.142 4.185 -0.043 RESID 92 (T): C 176.599 176.599 176.217 0.382 RESID 92 (T): CA 62.581 62.581 64.360 -1.779 RESID 92 (T): CB 70.198 70.198 69.354 0.844 RESID 92 (T): H 9.251 9.251 8.152 1.099 RESID 93 (G): N 112.211 112.211 110.252 1.959 RESID 93 (G): C 174.132 174.132 173.376 0.756 RESID 93 (G): CA 45.671 45.671 45.225 0.446 RESID 93 (G): H 8.682 8.682 8.190 0.492 RESID 94 (S): N 111.808 111.808 114.606 -2.798 RESID 94 (S): HA 4.784 4.784 4.610 0.174 RESID 94 (S): C 173.862 173.862 174.909 -1.047 RESID 94 (S): CA 56.221 56.221 56.412 -0.191 RESID 94 (S): CB 64.454 64.454 64.473 -0.019 RESID 94 (S): H 8.058 8.058 7.572 0.486 RESID 95 (V): N 129.818 129.818 128.282 1.536 RESID 95 (V): HA 3.357 3.357 3.620 -0.263 RESID 95 (V): C 176.909 176.909 177.274 -0.365 RESID 95 (V): CA 66.806 66.806 65.809 0.997 RESID 95 (V): CB 32.319 32.319 31.730 0.589 RESID 95 (V): H 8.983 8.983 8.779 0.204 RESID 96 (E): N 117.745 117.745 118.843 -1.098 RESID 96 (E): HA 3.824 3.824 3.873 -0.049 RESID 96 (E): C 179.126 179.126 178.182 0.944 RESID 96 (E): CA 60.825 60.825 59.388 1.437 RESID 96 (E): CB 29.009 29.009 28.954 0.055 RESID 96 (E): H 8.673 8.673 8.387 0.286 RESID 97 (E): N 120.049 120.049 119.510 0.539 RESID 97 (E): HA 4.146 4.146 4.142 0.004 RESID 97 (E): C 178.947 178.947 178.923 0.024 RESID 97 (E): CA 58.941 58.941 58.857 0.084 RESID 97 (E): CB 29.744 29.744 29.206 0.537 RESID 97 (E): H 8.125 8.125 8.073 0.052 RESID 98 (T): N 118.623 118.623 116.536 2.087 RESID 98 (T): HA 3.805 3.805 4.059 -0.254 RESID 98 (T): C 175.676 175.676 176.743 -1.067 RESID 98 (T): CA 70.162 70.162 67.299 2.863 RESID 98 (T): CB 69.317 69.317 68.684 0.633 RESID 98 (T): H 8.038 8.038 7.395 0.643 RESID 99 (V): N 120.683 120.683 121.134 -0.451 RESID 99 (V): HA 3.541 3.541 3.759 -0.218 RESID 99 (V): C 177.456 177.456 177.704 -0.248 RESID 99 (V): CA 67.924 67.924 67.103 0.821 RESID 99 (V): CB 31.566 31.566 31.423 0.143 RESID 99 (V): H 8.724 8.724 8.421 0.303 RESID 100 (E): N 120.914 120.914 119.613 1.301 RESID 100 (E): HA 4.014 4.014 4.129 -0.115 RESID 100 (E): C 179.857 179.857 179.305 0.552 RESID 100 (E): CA 60.220 60.220 59.604 0.616 RESID 100 (E): CB 29.208 29.208 29.425 -0.217 RESID 100 (E): H 8.324 8.324 7.932 0.392 RESID 101 (R): N 118.451 118.451 118.208 0.243 RESID 101 (R): HA 3.873 3.873 4.188 -0.315 RESID 101 (R): C 178.078 178.078 178.413 -0.335 RESID 101 (R): CA 59.978 59.978 59.032 0.946 RESID 101 (R): CB 29.946 29.946 29.846 0.100 RESID 101 (R): H 8.197 8.197 8.407 -0.210 RESID 102 (Y): N 119.888 119.888 123.846 -3.958 RESID 102 (Y): HA 4.475 4.475 4.322 0.153 RESID 102 (Y): C 180.056 180.056 177.865 2.191 RESID 102 (Y): CA 61.526 61.526 61.007 0.519 RESID 102 (Y): CB 37.516 37.516 38.388 -0.872 RESID 102 (Y): H 8.180 8.180 8.431 -0.251 RESID 103 (L): N 122.091 122.091 118.720 3.371 RESID 103 (L): HA 3.831 3.831 3.528 0.303 RESID 103 (L): C 178.973 178.973 177.503 1.470 RESID 103 (L): CA 57.425 57.425 57.231 0.194 RESID 103 (L): CB 41.622 41.622 41.044 0.578 RESID 103 (L): H 9.050 9.050 8.049 1.001 RESID 104 (R): N 116.388 116.388 118.711 -2.323 RESID 104 (R): HA 4.376 4.376 4.301 0.075 RESID 104 (R): C 176.877 176.877 177.267 -0.390 RESID 104 (R): CA 56.572 56.572 55.448 1.124 RESID 104 (R): CB 30.478 30.478 30.089 0.389 RESID 104 (R): H 7.888 7.888 7.303 0.585 RESID 105 (G): N 107.432 107.432 110.063 -2.631 RESID 105 (G): C 174.796 174.796 174.916 -0.120 RESID 105 (G): CA 45.332 45.332 45.477 -0.145 RESID 105 (G): H 7.688 7.688 7.995 -0.307 RESID 106 (D): N 121.505 121.505 120.209 1.296 RESID 106 (D): HA 4.381 4.381 4.644 -0.263 RESID 106 (D): C 175.595 175.595 176.626 -1.031 RESID 106 (D): CA 55.037 55.037 54.132 0.905 RESID 106 (D): CB 40.571 40.571 42.331 -1.760 RESID 106 (D): H 7.878 7.878 8.264 -0.386 RESID 107 (E): N 119.581 119.581 119.004 0.577 RESID 107 (E): HA 4.382 4.382 4.511 -0.129 RESID 107 (E): C 177.123 177.123 175.718 1.405 RESID 107 (E): CA 56.475 56.475 56.346 0.129 RESID 107 (E): CB 30.522 30.522 29.997 0.525 RESID 107 (E): H 8.394 8.394 8.529 -0.135 RESID 108 (F): N 126.975 126.975 123.361 3.614 RESID 108 (F): HA 4.622 4.622 4.906 -0.284 RESID 108 (F): C 176.186 176.186 175.663 0.523 RESID 108 (F): CA 57.230 57.230 57.225 0.005 RESID 108 (F): CB 40.244 40.244 40.923 -0.679 RESID 108 (F): H 9.373 9.373 8.846 0.527 RESID 109 (S): N 121.198 121.198 118.935 2.263 RESID 109 (S): HA 4.582 4.582 4.714 -0.132 RESID 109 (S): C 175.060 175.060 173.496 1.564 RESID 109 (S): CA 58.928 58.928 57.399 1.529 RESID 109 (S): CB 64.213 64.213 64.897 -0.685 RESID 109 (S): H 8.694 8.694 8.699 -0.005 RESID 110 (F): N 121.734 121.734 120.020 1.714 RESID 110 (F): HA 4.187 4.187 4.342 -0.155 RESID 110 (F): C 172.930 172.930 173.993 -1.063 RESID 110 (F): CA 57.749 57.749 55.829 1.920 RESID 110 (F): CB 38.497 38.497 38.606 -0.109 RESID 110 (F): H 8.965 8.965 8.380 0.585 RESID 111 (P): HA 3.349 3.349 4.310 -0.961 RESID 111 (P): CA 61.072 61.072 61.557 -0.485 RESID 112 (P): HA 4.318 4.318 4.221 0.097 RESID 112 (P): C 177.703 177.703 178.147 -0.444 RESID 112 (P): CA 63.589 63.589 63.795 -0.206 RESID 112 (P): CB 31.758 31.758 31.476 0.282 RESID 113 (G): N 110.960 110.960 110.144 0.816 RESID 113 (G): C 174.074 174.074 175.164 -1.090 RESID 113 (G): CA 45.160 45.160 45.203 -0.043 RESID 113 (G): H 8.682 8.682 8.811 -0.129 RESID 114 (F): N 120.992 120.992 120.451 0.541 RESID 114 (F): HA 4.310 4.310 4.365 -0.055 RESID 114 (F): C 174.567 174.567 175.806 -1.239 RESID 114 (F): CA 59.324 59.324 60.221 -0.897 RESID 114 (F): CB 40.149 40.149 39.798 0.351 RESID 114 (F): H 7.771 7.771 7.873 -0.102 N HA C CA CB H RESID 43 (M): 0.866 -0.014 0.809 0.420 -2.076 0.137 RESID 44 (G): 1.808 ----- -0.354 -0.122 ----- -0.316 RESID 45 (P): ----- -0.061 1.487 -0.035 0.247 ----- RESID 46 (Q): 0.368 -0.239 1.909 0.704 -0.963 0.423 RESID 47 (G): 1.181 ----- 1.425 0.800 ----- -0.450 RESID 48 (S): 1.204 -0.775 1.463 0.383 -1.893 -0.828 RESID 49 (T): 1.621 -0.424 2.316 0.297 0.076 -0.035 RESID 50 (Q): 2.379 -0.515 1.715 1.857 -2.047 -0.202 RESID 51 (N): 1.650 -0.281 1.243 0.741 -1.643 -0.071 RESID 52 (A): -0.938 -0.560 1.876 1.137 0.333 -0.353 RESID 53 (L): -1.405 -0.618 0.468 1.564 -1.855 0.250 RESID 54 (R): 3.517 0.323 -0.485 -0.661 2.455 -0.551 RESID 55 (R): 2.775 0.297 0.211 -1.724 0.771 0.295 RESID 56 (T): -1.224 0.092 0.337 -0.499 0.739 0.360 RESID 57 (G): 0.869 ----- -0.308 0.668 ----- 0.163 RESID 58 (R): 0.378 0.004 0.201 0.551 0.292 -0.190 RESID 59 (V): -3.035 0.178 -0.169 0.164 0.064 -0.129 RESID 60 (N): 0.747 -0.101 0.736 0.419 -0.407 0.306 RESID 61 (G): 1.859 ----- -0.022 0.590 ----- 0.185 RESID 62 (G): -0.154 ----- -1.260 -0.316 ----- -0.095 RESID 63 (H): 1.669 0.063 -0.156 0.713 -0.146 0.487 RESID 64 (P): ----- -0.028 0.174 0.161 0.000 ----- RESID 65 (V): 2.268 -0.230 0.284 2.213 0.701 0.160 RESID 66 (T): 1.005 0.092 0.068 -0.514 0.826 -0.359 RESID 67 (T): -1.118 -0.126 -0.053 -0.097 -0.206 0.333 RESID 68 (Q): 1.129 -0.222 0.773 1.018 0.132 -0.540 RESID 69 (M): 0.829 -0.233 -1.060 0.639 2.443 -0.122 RESID 70 (V): -1.468 -0.152 -0.047 -0.610 0.390 -0.166 RESID 71 (E): 0.519 -0.039 0.009 -0.121 0.701 -0.208 RESID 72 (T): -1.140 -0.033 0.090 0.339 0.112 0.169 RESID 73 (V): -1.955 -0.082 -0.599 -0.568 -0.523 -0.288 RESID 74 (Q): 1.083 -0.293 -0.517 0.149 0.989 0.425 RESID 75 (N): -4.331 -0.066 -1.533 -0.309 0.488 -0.921 RESID 76 (L): 0.421 -0.009 -0.946 -1.108 0.824 -0.454 RESID 77 (A): 3.712 -0.018 -0.677 0.960 -0.862 -0.166 RESID 78 (P): ----- -0.017 0.713 1.100 0.432 ----- RESID 79 (N): -4.992 -0.006 1.031 -0.174 -1.234 -0.452 RESID 80 (L): 0.679 -0.064 0.964 0.582 -2.505 -0.028 RESID 81 (H): 2.156 -0.052 1.686 0.032 0.445 0.801 RESID 82 (P): ----- -0.223 0.307 0.979 -0.109 ----- RESID 83 (E): 1.139 0.208 2.813 0.013 -0.195 3.689 RESID 84 (Q): -2.404 0.086 1.322 0.365 2.216 0.052 RESID 85 (I): -0.074 -0.332 -0.498 1.136 0.245 0.010 RESID 86 (R): -0.029 -0.120 -0.998 0.963 0.604 1.277 RESID 87 (Y): -2.733 0.197 -0.006 -0.394 0.413 -0.622 RESID 88 (S): -5.441 0.361 1.024 -1.437 0.003 -0.792 RESID 89 (L): -2.699 0.130 0.284 -0.551 1.727 -0.265 RESID 90 (E): 1.019 -0.074 -1.420 -0.497 0.742 0.585 RESID 91 (N): -2.257 0.188 -0.882 -0.425 1.769 -0.364 RESID 92 (T): -0.903 -0.043 0.382 -1.779 0.844 1.099 RESID 93 (G): 1.959 ----- 0.756 0.446 ----- 0.492 RESID 94 (S): -2.798 0.174 -1.047 -0.191 -0.019 0.486 RESID 95 (V): 1.536 -0.263 -0.365 0.997 0.589 0.204 RESID 96 (E): -1.098 -0.049 0.944 1.437 0.055 0.286 RESID 97 (E): 0.539 0.004 0.024 0.084 0.537 0.052 RESID 98 (T): 2.087 -0.254 -1.067 2.863 0.633 0.643 RESID 99 (V): -0.451 -0.218 -0.248 0.821 0.143 0.303 RESID 100 (E): 1.301 -0.115 0.552 0.616 -0.217 0.392 RESID 101 (R): 0.243 -0.315 -0.335 0.946 0.100 -0.210 RESID 102 (Y): -3.958 0.153 2.191 0.519 -0.872 -0.251 RESID 103 (L): 3.371 0.303 1.470 0.194 0.578 1.001 RESID 104 (R): -2.323 0.075 -0.390 1.124 0.389 0.585 RESID 105 (G): -2.631 ----- -0.120 -0.145 ----- -0.307 RESID 106 (D): 1.296 -0.263 -1.031 0.905 -1.760 -0.386 RESID 107 (E): 0.577 -0.129 1.405 0.129 0.525 -0.135 RESID 108 (F): 3.614 -0.284 0.523 0.005 -0.679 0.527 RESID 109 (S): 2.263 -0.132 1.564 1.529 -0.685 -0.005 RESID 110 (F): 1.714 -0.155 -1.063 1.920 -0.109 0.585 RESID 111 (P): ----- -0.961 ----- -0.485 ----- ----- RESID 112 (P): ----- 0.097 -0.444 -0.206 0.282 ----- RESID 113 (G): 0.816 ----- -1.090 -0.043 ----- -0.129 RESID 114 (F): 0.541 -0.055 -1.239 -0.897 0.351 -0.102 DATA CS_STAT_INFO N RMS: 2.074 ppm Count: 66 Average Difference: -0.139 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 81 Average Difference: 0.058 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 72 Average Difference: -0.245 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 73 Average Difference: -0.308 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 64 Average Difference: -0.077 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 66 Average Difference: -0.095 +/- 0.636 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.573 -0.216 RESID 42 (A): C 177.825 177.825 176.764 1.061 RESID 42 (A): CA 52.674 52.674 52.556 0.118 RESID 42 (A): CB 19.452 19.452 19.149 0.303 RESID 43 (M): N 119.667 119.667 121.573 -1.906 RESID 43 (M): HA 4.549 4.549 4.804 -0.255 RESID 43 (M): C 176.478 176.478 174.920 1.558 RESID 43 (M): CA 55.344 55.344 55.451 -0.107 RESID 43 (M): CB 33.129 33.129 34.674 -1.545 RESID 43 (M): H 8.507 8.507 8.317 0.190 RESID 44 (G): N 110.244 110.244 110.851 -0.607 RESID 44 (G): C 172.009 172.009 171.725 0.284 RESID 44 (G): CA 44.642 44.642 44.531 0.111 RESID 44 (G): H 8.251 8.251 8.977 -0.726 RESID 45 (P): HA 4.433 4.433 4.603 -0.170 RESID 45 (P): C 177.510 177.510 175.831 1.679 RESID 45 (P): CA 63.405 63.405 62.469 0.936 RESID 45 (P): CB 32.106 32.106 32.806 -0.700 RESID 46 (Q): N 120.607 120.607 119.862 0.745 RESID 46 (Q): HA 4.346 4.346 4.462 -0.116 RESID 46 (Q): C 176.687 176.687 175.406 1.281 RESID 46 (Q): CA 56.056 56.056 54.508 1.548 RESID 46 (Q): CB 29.423 29.423 30.119 -0.696 RESID 46 (Q): H 8.628 8.628 8.353 0.275 RESID 47 (G): N 110.011 110.011 107.548 2.463 RESID 47 (G): C 174.308 174.308 174.104 0.204 RESID 47 (G): CA 45.434 45.434 44.631 0.803 RESID 47 (G): H 8.411 8.411 8.353 0.058 RESID 48 (S): N 115.646 115.646 116.248 -0.602 RESID 48 (S): HA 4.542 4.542 4.451 0.091 RESID 48 (S): C 175.288 175.288 173.873 1.415 RESID 48 (S): CA 58.437 58.437 59.588 -1.151 RESID 48 (S): CB 63.965 63.965 63.139 0.826 RESID 48 (S): H 8.284 8.284 8.538 -0.254 RESID 49 (T): N 115.928 115.928 113.118 2.810 RESID 49 (T): HA 4.343 4.343 4.261 0.082 RESID 49 (T): C 174.948 174.948 172.065 2.883 RESID 49 (T): CA 62.294 62.294 62.188 0.106 RESID 49 (T): CB 69.614 69.614 69.273 0.341 RESID 49 (T): H 8.282 8.282 7.396 0.886 RESID 50 (Q): N 122.155 122.155 121.401 0.754 RESID 50 (Q): HA 4.387 4.387 4.603 -0.216 RESID 50 (Q): C 176.071 176.071 174.565 1.506 RESID 50 (Q): CA 56.390 56.390 54.799 1.591 RESID 50 (Q): CB 29.226 29.226 29.676 -0.450 RESID 50 (Q): H 8.401 8.401 8.209 0.192 RESID 51 (N): N 119.604 119.604 121.119 -1.515 RESID 51 (N): HA 4.638 4.638 4.659 -0.021 RESID 51 (N): C 175.275 175.275 174.370 0.905 RESID 51 (N): CA 53.650 53.650 53.431 0.219 RESID 51 (N): CB 38.857 38.857 38.908 -0.051 RESID 51 (N): H 8.395 8.395 8.514 -0.119 RESID 52 (A): N 124.054 124.054 124.271 -0.217 RESID 52 (A): HA 4.262 4.262 4.524 -0.262 RESID 52 (A): C 177.915 177.915 176.061 1.854 RESID 52 (A): CA 53.091 53.091 51.455 1.636 RESID 52 (A): CB 19.174 19.174 20.494 -1.320 RESID 52 (A): H 8.227 8.227 8.293 -0.066 RESID 53 (L): N 120.325 120.325 121.281 -0.956 RESID 53 (L): HA 4.292 4.292 4.333 -0.041 RESID 53 (L): C 177.531 177.531 176.557 0.974 RESID 53 (L): CA 55.443 55.443 54.436 1.007 RESID 53 (L): CB 42.207 42.207 43.276 -1.069 RESID 53 (L): H 8.097 8.097 8.257 -0.160 RESID 54 (R): N 121.409 121.409 122.476 -1.067 RESID 54 (R): HA 4.333 4.333 4.106 0.227 RESID 54 (R): C 176.332 176.332 176.784 -0.452 RESID 54 (R): CA 56.187 56.187 57.768 -1.581 RESID 54 (R): CB 30.736 30.736 30.634 0.102 RESID 54 (R): H 8.155 8.155 8.395 -0.240 RESID 55 (R): N 122.380 122.380 120.531 1.849 RESID 55 (R): HA 4.418 4.418 4.105 0.313 RESID 55 (R): C 176.563 176.563 176.199 0.364 RESID 55 (R): CA 56.289 56.289 56.553 -0.264 RESID 55 (R): CB 30.838 30.838 29.032 1.806 RESID 55 (R): H 8.389 8.389 8.702 -0.313 RESID 56 (T): N 114.693 114.693 112.828 1.865 RESID 56 (T): HA 4.372 4.372 4.166 0.206 RESID 56 (T): C 175.062 175.062 175.045 0.017 RESID 56 (T): CA 61.926 61.926 63.651 -1.725 RESID 56 (T): CB 70.016 70.016 69.285 0.731 RESID 56 (T): H 8.204 8.204 8.239 -0.035 RESID 57 (G): N 111.042 111.042 107.370 3.672 RESID 57 (G): C 173.868 173.868 173.182 0.686 RESID 57 (G): CA 45.291 45.291 44.510 0.781 RESID 57 (G): H 8.424 8.424 7.579 0.845 RESID 58 (R): N 120.824 120.824 118.949 1.875 RESID 58 (R): HA 4.386 4.386 4.722 -0.336 RESID 58 (R): C 176.522 176.522 175.207 1.315 RESID 58 (R): CA 56.111 56.111 55.513 0.598 RESID 58 (R): CB 31.074 31.074 30.748 0.326 RESID 58 (R): H 8.232 8.232 8.391 -0.159 RESID 59 (V): N 121.437 121.437 119.915 1.522 RESID 59 (V): HA 4.120 4.120 4.321 -0.201 RESID 59 (V): C 176.022 176.022 174.611 1.411 RESID 59 (V): CA 62.413 62.413 60.719 1.694 RESID 59 (V): CB 32.815 32.815 34.174 -1.359 RESID 59 (V): H 8.307 8.307 8.217 0.090 RESID 60 (N): N 122.487 122.487 121.205 1.282 RESID 60 (N): HA 4.737 4.737 4.888 -0.151 RESID 60 (N): C 175.521 175.521 174.661 0.860 RESID 60 (N): CA 53.375 53.375 53.821 -0.446 RESID 60 (N): CB 39.098 39.098 38.770 0.328 RESID 60 (N): H 8.593 8.593 8.433 0.160 RESID 61 (G): N 109.681 109.681 108.964 0.717 RESID 61 (G): C 174.361 174.361 173.982 0.379 RESID 61 (G): CA 45.499 45.499 44.707 0.792 RESID 61 (G): H 8.407 8.407 8.262 0.145 RESID 62 (G): N 108.197 108.197 112.200 -4.003 RESID 62 (G): C 173.866 173.866 173.447 0.419 RESID 62 (G): CA 45.112 45.112 44.806 0.306 RESID 62 (G): H 8.209 8.209 7.920 0.289 RESID 63 (H): N 121.370 121.370 122.351 -0.981 RESID 63 (H): HA 4.799 4.799 5.051 -0.252 RESID 63 (H): C 173.562 173.562 173.738 -0.176 RESID 63 (H): CA 54.846 54.846 53.693 1.153 RESID 63 (H): CB 30.172 30.172 31.823 -1.651 RESID 63 (H): H 8.587 8.587 8.280 0.307 RESID 64 (P): HA 4.461 4.461 4.518 -0.057 RESID 64 (P): C 176.406 176.406 176.282 0.124 RESID 64 (P): CA 63.088 63.088 62.927 0.161 RESID 64 (P): CB 32.003 32.003 32.370 -0.367 RESID 65 (V): N 122.214 122.214 116.482 5.732 RESID 65 (V): HA 4.354 4.354 4.747 -0.393 RESID 65 (V): C 176.217 176.217 175.350 0.867 RESID 65 (V): CA 62.233 62.233 59.476 2.757 RESID 65 (V): CB 34.354 34.354 34.257 0.097 RESID 65 (V): H 8.436 8.436 8.256 0.180 RESID 66 (T): N 118.215 118.215 111.821 6.394 RESID 66 (T): HA 4.844 4.844 4.758 0.086 RESID 66 (T): C 175.632 175.632 174.802 0.830 RESID 66 (T): CA 59.250 59.250 59.982 -0.732 RESID 66 (T): CB 71.632 71.632 71.561 0.072 RESID 66 (T): H 7.765 7.765 7.895 -0.130 RESID 67 (T): N 116.809 116.809 117.086 -0.277 RESID 67 (T): HA 3.846 3.846 3.944 -0.098 RESID 67 (T): C 176.323 176.323 176.410 -0.087 RESID 67 (T): CA 66.206 66.206 65.860 0.346 RESID 67 (T): CB 68.417 68.417 68.517 -0.100 RESID 67 (T): H 8.901 8.901 8.564 0.337 RESID 68 (Q): N 120.255 120.255 119.706 0.549 RESID 68 (Q): HA 4.083 4.083 3.993 0.090 RESID 68 (Q): C 179.056 179.056 177.945 1.111 RESID 68 (Q): CA 59.654 59.654 58.943 0.711 RESID 68 (Q): CB 27.931 27.931 27.560 0.371 RESID 68 (Q): H 8.290 8.290 8.897 -0.607 RESID 69 (M): N 120.434 120.434 118.674 1.760 RESID 69 (M): HA 3.918 3.918 4.155 -0.237 RESID 69 (M): C 177.390 177.390 178.257 -0.867 RESID 69 (M): CA 59.757 59.757 58.793 0.964 RESID 69 (M): CB 35.178 35.178 32.380 2.798 RESID 69 (M): H 7.718 7.718 7.724 -0.006 RESID 70 (V): N 118.137 118.137 119.936 -1.799 RESID 70 (V): HA 3.334 3.334 3.564 -0.230 RESID 70 (V): C 177.985 177.985 178.055 -0.070 RESID 70 (V): CA 66.374 66.374 66.403 -0.029 RESID 70 (V): CB 31.689 31.689 30.657 1.032 RESID 70 (V): H 7.322 7.322 7.657 -0.335 RESID 71 (E): N 118.717 118.717 119.061 -0.344 RESID 71 (E): HA 3.932 3.932 3.920 0.012 RESID 71 (E): C 178.984 178.984 179.117 -0.133 RESID 71 (E): CA 59.328 59.328 59.584 -0.256 RESID 71 (E): CB 29.582 29.582 28.857 0.725 RESID 71 (E): H 8.446 8.446 8.161 0.285 RESID 72 (T): N 116.413 116.413 117.522 -1.109 RESID 72 (T): HA 3.885 3.885 3.915 -0.030 RESID 72 (T): C 176.837 176.837 176.785 0.052 RESID 72 (T): CA 66.924 66.924 66.626 0.298 RESID 72 (T): CB 68.594 68.594 68.810 -0.216 RESID 72 (T): H 8.055 8.055 8.015 0.040 RESID 73 (V): N 119.440 119.440 121.013 -1.573 RESID 73 (V): HA 3.361 3.361 3.520 -0.159 RESID 73 (V): C 177.119 177.119 177.863 -0.744 RESID 73 (V): CA 66.473 66.473 66.795 -0.322 RESID 73 (V): CB 30.913 30.913 31.027 -0.114 RESID 73 (V): H 7.521 7.521 7.787 -0.266 RESID 74 (Q): N 120.105 120.105 118.995 1.110 RESID 74 (Q): HA 3.641 3.641 3.835 -0.194 RESID 74 (Q): C 177.761 177.761 178.496 -0.735 RESID 74 (Q): CA 58.724 58.724 58.507 0.217 RESID 74 (Q): CB 29.297 29.297 28.331 0.966 RESID 74 (Q): H 8.884 8.884 8.429 0.455 RESID 75 (N): N 113.460 113.460 117.712 -4.252 RESID 75 (N): HA 4.362 4.362 4.441 -0.079 RESID 75 (N): C 176.122 176.122 177.541 -1.419 RESID 75 (N): CA 55.491 55.491 55.748 -0.257 RESID 75 (N): CB 38.972 38.972 38.534 0.438 RESID 75 (N): H 7.472 7.472 8.268 -0.796 RESID 76 (L): N 118.225 118.225 116.754 1.471 RESID 76 (L): HA 4.307 4.307 4.416 -0.109 RESID 76 (L): C 175.358 175.358 176.017 -0.659 RESID 76 (L): CA 55.378 55.378 55.755 -0.377 RESID 76 (L): CB 43.436 43.436 42.598 0.838 RESID 76 (L): H 7.130 7.130 7.527 -0.397 RESID 77 (A): N 122.753 122.753 119.456 3.297 RESID 77 (A): HA 4.446 4.446 4.622 -0.176 RESID 77 (A): C 173.976 173.976 174.884 -0.908 RESID 77 (A): CA 49.422 49.422 49.265 0.157 RESID 77 (A): CB 17.383 17.383 18.418 -1.035 RESID 77 (A): H 7.784 7.784 7.787 -0.003 RESID 78 (P): HA 4.386 4.386 4.357 0.029 RESID 78 (P): C 177.311 177.311 177.058 0.253 RESID 78 (P): CA 64.598 64.598 64.261 0.337 RESID 78 (P): CB 32.141 32.141 31.882 0.259 RESID 79 (N): N 111.571 111.571 115.370 -3.799 RESID 79 (N): HA 4.754 4.754 4.658 0.096 RESID 79 (N): C 175.765 175.765 175.823 -0.058 RESID 79 (N): CA 53.162 53.162 53.793 -0.631 RESID 79 (N): CB 37.882 37.882 39.236 -1.354 RESID 79 (N): H 7.868 7.868 7.963 -0.095 RESID 80 (L): N 119.219 119.219 118.783 0.436 RESID 80 (L): HA 4.368 4.368 4.222 0.146 RESID 80 (L): C 175.715 175.715 175.689 0.026 RESID 80 (L): CA 53.849 53.849 53.934 -0.085 RESID 80 (L): CB 43.172 43.172 43.137 0.035 RESID 80 (L): H 7.176 7.176 7.368 -0.192 RESID 81 (H): N 123.894 123.894 121.343 2.551 RESID 81 (H): HA 4.742 4.742 4.744 -0.002 RESID 81 (H): C 176.185 176.185 174.668 1.517 RESID 81 (H): CA 55.492 55.492 54.968 0.524 RESID 81 (H): CB 33.176 33.176 32.513 0.663 RESID 81 (H): H 9.023 9.023 8.117 0.906 RESID 82 (P): HA 4.013 4.013 4.318 -0.305 RESID 82 (P): C 178.774 178.774 178.506 0.268 RESID 82 (P): CA 66.395 66.395 65.475 0.920 RESID 82 (P): CB 32.035 32.035 32.279 -0.244 RESID 83 (E): N 120.128 120.128 118.833 1.295 RESID 83 (E): HA 4.410 4.410 4.284 0.126 RESID 83 (E): C 181.651 181.651 178.992 2.659 RESID 83 (E): CA 59.229 59.229 58.998 0.231 RESID 83 (E): CB 29.296 29.296 29.413 -0.117 RESID 83 (E): H 11.938 11.938 8.533 3.405 RESID 84 (Q): N 117.052 117.052 119.675 -2.623 RESID 84 (Q): HA 3.981 3.981 3.893 0.088 RESID 84 (Q): C 179.958 179.958 178.525 1.433 RESID 84 (Q): CA 58.950 58.950 58.634 0.316 RESID 84 (Q): CB 30.670 30.670 28.486 2.183 RESID 84 (Q): H 7.467 7.467 7.598 -0.131 RESID 85 (I): N 120.448 120.448 120.937 -0.489 RESID 85 (I): HA 3.333 3.333 3.729 -0.396 RESID 85 (I): C 176.960 176.960 178.725 -1.765 RESID 85 (I): CA 66.528 66.528 65.242 1.286 RESID 85 (I): CB 37.812 37.812 37.711 0.101 RESID 85 (I): H 7.750 7.750 7.814 -0.064 RESID 86 (R): N 119.593 119.593 119.893 -0.300 RESID 86 (R): HA 3.723 3.723 3.902 -0.179 RESID 86 (R): C 177.115 177.115 178.231 -1.116 RESID 86 (R): CA 60.819 60.819 59.460 1.359 RESID 86 (R): CB 30.226 30.226 29.649 0.577 RESID 86 (R): H 8.868 8.868 7.649 1.219 RESID 87 (Y): N 116.869 116.869 119.926 -3.057 RESID 87 (Y): HA 4.500 4.500 4.296 0.204 RESID 87 (Y): C 177.597 177.597 178.154 -0.557 RESID 87 (Y): CA 60.123 60.123 60.791 -0.668 RESID 87 (Y): CB 38.435 38.435 38.217 0.218 RESID 87 (Y): H 7.684 7.684 7.920 -0.236 RESID 88 (S): N 110.655 110.655 115.840 -5.185 RESID 88 (S): HA 4.155 4.155 3.992 0.163 RESID 88 (S): C 177.666 177.666 176.706 0.960 RESID 88 (S): CA 61.207 61.207 61.776 -0.569 RESID 88 (S): CB 62.880 62.880 62.477 0.403 RESID 88 (S): H 7.510 7.510 8.460 -0.950 RESID 89 (L): N 119.356 119.356 123.398 -4.042 RESID 89 (L): HA 4.193 4.193 4.154 0.039 RESID 89 (L): C 180.057 180.057 179.954 0.103 RESID 89 (L): CA 57.377 57.377 57.859 -0.482 RESID 89 (L): CB 43.345 43.345 41.526 1.819 RESID 89 (L): H 8.522 8.522 8.599 -0.077 RESID 90 (E): N 120.190 120.190 119.000 1.190 RESID 90 (E): HA 4.116 4.116 4.220 -0.104 RESID 90 (E): C 177.812 177.812 179.149 -1.337 RESID 90 (E): CA 59.042 59.042 59.352 -0.310 RESID 90 (E): CB 29.992 29.992 29.380 0.612 RESID 90 (E): H 8.511 8.511 8.030 0.481 RESID 91 (N): N 115.736 115.736 117.545 -1.809 RESID 91 (N): HA 4.686 4.686 4.575 0.111 RESID 91 (N): C 177.109 177.109 177.520 -0.411 RESID 91 (N): CA 55.690 55.690 56.077 -0.387 RESID 91 (N): CB 40.486 40.486 38.969 1.517 RESID 91 (N): H 7.465 7.465 7.870 -0.405 RESID 92 (T): N 110.330 110.330 109.711 0.619 RESID 92 (T): HA 4.142 4.142 4.354 -0.212 RESID 92 (T): C 176.599 176.599 176.095 0.504 RESID 92 (T): CA 62.581 62.581 64.260 -1.679 RESID 92 (T): CB 70.198 70.198 69.835 0.363 RESID 92 (T): H 9.251 9.251 8.277 0.974 RESID 93 (G): N 112.211 112.211 111.885 0.326 RESID 93 (G): C 174.132 174.132 173.770 0.362 RESID 93 (G): CA 45.671 45.671 45.284 0.387 RESID 93 (G): H 8.682 8.682 8.031 0.651 RESID 94 (S): N 111.808 111.808 115.670 -3.862 RESID 94 (S): HA 4.784 4.784 4.722 0.062 RESID 94 (S): C 173.862 173.862 174.525 -0.663 RESID 94 (S): CA 56.221 56.221 56.585 -0.364 RESID 94 (S): CB 64.454 64.454 65.063 -0.609 RESID 94 (S): H 8.058 8.058 7.504 0.554 RESID 95 (V): N 129.818 129.818 128.547 1.271 RESID 95 (V): HA 3.357 3.357 3.710 -0.353 RESID 95 (V): C 176.909 176.909 177.175 -0.266 RESID 95 (V): CA 66.806 66.806 65.710 1.096 RESID 95 (V): CB 32.319 32.319 31.451 0.869 RESID 95 (V): H 8.983 8.983 8.863 0.120 RESID 96 (E): N 117.745 117.745 120.037 -2.292 RESID 96 (E): HA 3.824 3.824 4.054 -0.230 RESID 96 (E): C 179.126 179.126 178.635 0.491 RESID 96 (E): CA 60.825 60.825 59.774 1.051 RESID 96 (E): CB 29.009 29.009 28.429 0.580 RESID 96 (E): H 8.673 8.673 8.691 -0.018 RESID 97 (E): N 120.049 120.049 118.892 1.157 RESID 97 (E): HA 4.146 4.146 4.078 0.068 RESID 97 (E): C 178.947 178.947 178.987 -0.040 RESID 97 (E): CA 58.941 58.941 59.705 -0.763 RESID 97 (E): CB 29.744 29.744 29.266 0.478 RESID 97 (E): H 8.125 8.125 8.568 -0.443 RESID 98 (T): N 118.623 118.623 116.350 2.273 RESID 98 (T): HA 3.805 3.805 4.118 -0.313 RESID 98 (T): C 175.676 175.676 176.752 -1.076 RESID 98 (T): CA 70.162 70.162 67.279 2.883 RESID 98 (T): CB 69.317 69.317 68.609 0.708 RESID 98 (T): H 8.038 8.038 7.892 0.146 RESID 99 (V): N 120.683 120.683 120.989 -0.306 RESID 99 (V): HA 3.541 3.541 3.807 -0.266 RESID 99 (V): C 177.456 177.456 177.766 -0.310 RESID 99 (V): CA 67.924 67.924 66.317 1.607 RESID 99 (V): CB 31.566 31.566 30.779 0.787 RESID 99 (V): H 8.724 8.724 8.300 0.424 RESID 100 (E): N 120.914 120.914 119.681 1.233 RESID 100 (E): HA 4.014 4.014 4.148 -0.134 RESID 100 (E): C 179.857 179.857 178.935 0.922 RESID 100 (E): CA 60.220 60.220 59.608 0.613 RESID 100 (E): CB 29.208 29.208 29.454 -0.246 RESID 100 (E): H 8.324 8.324 8.673 -0.349 RESID 101 (R): N 118.451 118.451 117.419 1.032 RESID 101 (R): HA 3.873 3.873 4.205 -0.332 RESID 101 (R): C 178.078 178.078 178.319 -0.241 RESID 101 (R): CA 59.978 59.978 58.862 1.116 RESID 101 (R): CB 29.946 29.946 30.027 -0.081 RESID 101 (R): H 8.197 8.197 8.167 0.030 RESID 102 (Y): N 119.888 119.888 123.763 -3.875 RESID 102 (Y): HA 4.475 4.475 4.439 0.036 RESID 102 (Y): C 180.056 180.056 177.838 2.218 RESID 102 (Y): CA 61.526 61.526 61.274 0.252 RESID 102 (Y): CB 37.516 37.516 38.452 -0.936 RESID 102 (Y): H 8.180 8.180 8.186 -0.006 RESID 103 (L): N 122.091 122.091 118.004 4.087 RESID 103 (L): HA 3.831 3.831 3.689 0.142 RESID 103 (L): C 178.973 178.973 177.796 1.177 RESID 103 (L): CA 57.425 57.425 57.072 0.353 RESID 103 (L): CB 41.622 41.622 41.231 0.391 RESID 103 (L): H 9.050 9.050 8.289 0.761 RESID 104 (R): N 116.388 116.388 119.582 -3.194 RESID 104 (R): HA 4.376 4.376 4.364 0.012 RESID 104 (R): C 176.877 176.877 177.276 -0.399 RESID 104 (R): CA 56.572 56.572 56.075 0.497 RESID 104 (R): CB 30.478 30.478 30.988 -0.510 RESID 104 (R): H 7.888 7.888 7.783 0.105 RESID 105 (G): N 107.432 107.432 109.416 -1.984 RESID 105 (G): C 174.796 174.796 174.463 0.333 RESID 105 (G): CA 45.332 45.332 44.963 0.369 RESID 105 (G): H 7.688 7.688 8.049 -0.361 RESID 106 (D): N 121.505 121.505 121.206 0.299 RESID 106 (D): HA 4.381 4.381 4.618 -0.237 RESID 106 (D): C 175.595 175.595 176.702 -1.107 RESID 106 (D): CA 55.037 55.037 54.298 0.739 RESID 106 (D): CB 40.571 40.571 42.310 -1.739 RESID 106 (D): H 7.878 7.878 7.885 -0.007 RESID 107 (E): N 119.581 119.581 118.132 1.449 RESID 107 (E): HA 4.382 4.382 4.453 -0.071 RESID 107 (E): C 177.123 177.123 175.282 1.841 RESID 107 (E): CA 56.475 56.475 56.790 -0.315 RESID 107 (E): CB 30.522 30.522 30.160 0.361 RESID 107 (E): H 8.394 8.394 8.387 0.007 RESID 108 (F): N 126.975 126.975 122.704 4.271 RESID 108 (F): HA 4.622 4.622 4.803 -0.181 RESID 108 (F): C 176.186 176.186 175.169 1.017 RESID 108 (F): CA 57.230 57.230 57.444 -0.214 RESID 108 (F): CB 40.244 40.244 40.826 -0.582 RESID 108 (F): H 9.373 9.373 8.679 0.694 RESID 109 (S): N 121.198 121.198 119.048 2.150 RESID 109 (S): HA 4.582 4.582 4.628 -0.046 RESID 109 (S): C 175.060 175.060 173.064 1.996 RESID 109 (S): CA 58.928 58.928 57.875 1.053 RESID 109 (S): CB 64.213 64.213 64.565 -0.352 RESID 109 (S): H 8.694 8.694 8.345 0.349 RESID 110 (F): N 121.734 121.734 119.505 2.229 RESID 110 (F): HA 4.187 4.187 4.434 -0.247 RESID 110 (F): C 172.930 172.930 173.611 -0.681 RESID 110 (F): CA 57.749 57.749 55.503 2.246 RESID 110 (F): CB 38.497 38.497 39.650 -1.153 RESID 110 (F): H 8.965 8.965 8.276 0.689 RESID 111 (P): HA 3.349 3.349 3.465 -0.116 RESID 111 (P): CA 61.072 61.072 61.155 -0.083 RESID 112 (P): HA 4.318 4.318 4.232 0.086 RESID 112 (P): C 177.703 177.703 178.105 -0.402 RESID 112 (P): CA 63.589 63.589 63.544 0.045 RESID 112 (P): CB 31.758 31.758 31.439 0.318 RESID 113 (G): N 110.960 110.960 112.948 -1.988 RESID 113 (G): C 174.074 174.074 174.940 -0.866 RESID 113 (G): CA 45.160 45.160 45.014 0.146 RESID 113 (G): H 8.682 8.682 8.660 0.022 RESID 114 (F): N 120.992 120.992 120.531 0.461 RESID 114 (F): HA 4.310 4.310 4.402 -0.092 RESID 114 (F): C 174.567 174.567 176.263 -1.696 RESID 114 (F): CA 59.324 59.324 59.707 -0.383 RESID 114 (F): CB 40.149 40.149 39.941 0.208 RESID 114 (F): H 7.771 7.771 8.143 -0.372 N HA C CA CB H RESID 43 (M): -1.906 -0.255 1.558 -0.107 -1.545 0.190 RESID 44 (G): -0.607 ----- 0.284 0.111 ----- -0.726 RESID 45 (P): ----- -0.170 1.679 0.936 -0.700 ----- RESID 46 (Q): 0.745 -0.116 1.281 1.548 -0.696 0.275 RESID 47 (G): 2.463 ----- 0.204 0.803 ----- 0.058 RESID 48 (S): -0.602 0.091 1.415 -1.151 0.826 -0.254 RESID 49 (T): 2.810 0.082 2.883 0.106 0.341 0.886 RESID 50 (Q): 0.754 -0.216 1.506 1.591 -0.450 0.192 RESID 51 (N): -1.515 -0.021 0.905 0.219 -0.051 -0.119 RESID 52 (A): -0.217 -0.262 1.854 1.636 -1.320 -0.066 RESID 53 (L): -0.956 -0.041 0.974 1.007 -1.069 -0.160 RESID 54 (R): -1.067 0.227 -0.452 -1.581 0.102 -0.240 RESID 55 (R): 1.849 0.313 0.364 -0.264 1.806 -0.313 RESID 56 (T): 1.865 0.206 0.017 -1.725 0.731 -0.035 RESID 57 (G): 3.672 ----- 0.686 0.781 ----- 0.845 RESID 58 (R): 1.875 -0.336 1.315 0.598 0.326 -0.159 RESID 59 (V): 1.522 -0.201 1.411 1.694 -1.359 0.090 RESID 60 (N): 1.282 -0.151 0.860 -0.446 0.328 0.160 RESID 61 (G): 0.717 ----- 0.379 0.792 ----- 0.145 RESID 62 (G): -4.003 ----- 0.419 0.306 ----- 0.289 RESID 63 (H): -0.981 -0.252 -0.176 1.153 -1.651 0.307 RESID 64 (P): ----- -0.057 0.124 0.161 -0.367 ----- RESID 65 (V): 5.732 -0.393 0.867 2.757 0.097 0.180 RESID 66 (T): 6.394 0.086 0.830 -0.732 0.072 -0.130 RESID 67 (T): -0.277 -0.098 -0.087 0.346 -0.100 0.337 RESID 68 (Q): 0.549 0.090 1.111 0.711 0.371 -0.607 RESID 69 (M): 1.760 -0.237 -0.867 0.964 2.798 -0.006 RESID 70 (V): -1.799 -0.230 -0.070 -0.029 1.032 -0.335 RESID 71 (E): -0.344 0.012 -0.133 -0.256 0.725 0.285 RESID 72 (T): -1.109 -0.030 0.052 0.298 -0.216 0.040 RESID 73 (V): -1.573 -0.159 -0.744 -0.322 -0.114 -0.266 RESID 74 (Q): 1.110 -0.194 -0.735 0.217 0.966 0.455 RESID 75 (N): -4.252 -0.079 -1.419 -0.257 0.438 -0.796 RESID 76 (L): 1.471 -0.109 -0.659 -0.377 0.838 -0.397 RESID 77 (A): 3.297 -0.176 -0.908 0.157 -1.035 -0.003 RESID 78 (P): ----- 0.029 0.253 0.337 0.259 ----- RESID 79 (N): -3.799 0.096 -0.058 -0.631 -1.354 -0.095 RESID 80 (L): 0.436 0.146 0.026 -0.085 0.035 -0.192 RESID 81 (H): 2.551 -0.002 1.517 0.524 0.663 0.906 RESID 82 (P): ----- -0.305 0.268 0.920 -0.244 ----- RESID 83 (E): 1.295 0.126 2.659 0.231 -0.117 3.405 RESID 84 (Q): -2.623 0.088 1.433 0.316 2.183 -0.131 RESID 85 (I): -0.489 -0.396 -1.765 1.286 0.101 -0.064 RESID 86 (R): -0.300 -0.179 -1.116 1.359 0.577 1.219 RESID 87 (Y): -3.057 0.204 -0.557 -0.668 0.218 -0.236 RESID 88 (S): -5.185 0.163 0.960 -0.569 0.403 -0.950 RESID 89 (L): -4.042 0.039 0.103 -0.482 1.819 -0.077 RESID 90 (E): 1.190 -0.104 -1.337 -0.310 0.612 0.481 RESID 91 (N): -1.809 0.111 -0.411 -0.387 1.517 -0.405 RESID 92 (T): 0.619 -0.212 0.504 -1.679 0.363 0.974 RESID 93 (G): 0.326 ----- 0.362 0.387 ----- 0.651 RESID 94 (S): -3.862 0.062 -0.663 -0.364 -0.609 0.554 RESID 95 (V): 1.271 -0.353 -0.266 1.096 0.869 0.120 RESID 96 (E): -2.292 -0.230 0.491 1.051 0.580 -0.018 RESID 97 (E): 1.157 0.068 -0.040 -0.763 0.478 -0.443 RESID 98 (T): 2.273 -0.313 -1.076 2.883 0.708 0.146 RESID 99 (V): -0.306 -0.266 -0.310 1.607 0.787 0.424 RESID 100 (E): 1.233 -0.134 0.922 0.613 -0.246 -0.349 RESID 101 (R): 1.032 -0.332 -0.241 1.116 -0.081 0.030 RESID 102 (Y): -3.875 0.036 2.218 0.252 -0.936 -0.006 RESID 103 (L): 4.087 0.142 1.177 0.353 0.391 0.761 RESID 104 (R): -3.194 0.012 -0.399 0.497 -0.510 0.105 RESID 105 (G): -1.984 ----- 0.333 0.369 ----- -0.361 RESID 106 (D): 0.299 -0.237 -1.107 0.739 -1.739 -0.007 RESID 107 (E): 1.449 -0.071 1.841 -0.315 0.361 0.007 RESID 108 (F): 4.271 -0.181 1.017 -0.214 -0.582 0.694 RESID 109 (S): 2.150 -0.046 1.996 1.053 -0.352 0.349 RESID 110 (F): 2.229 -0.247 -0.681 2.246 -1.153 0.689 RESID 111 (P): ----- -0.116 ----- -0.083 ----- ----- RESID 112 (P): ----- 0.086 -0.402 0.045 0.318 ----- RESID 113 (G): -1.988 ----- -0.866 0.146 ----- 0.022 RESID 114 (F): 0.461 -0.092 -1.696 -0.383 0.208 -0.372 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 66 Average Difference: -0.124 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 81 Average Difference: 0.043 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 72 Average Difference: -0.318 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 73 Average Difference: -0.332 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 64 Average Difference: -0.109 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 66 Average Difference: -0.121 +/- 0.595 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 5.150 -0.793 RESID 42 (A): C 177.825 177.825 177.228 0.597 RESID 42 (A): CA 52.674 52.674 52.526 0.148 RESID 42 (A): CB 19.452 19.452 20.532 -1.080 RESID 43 (M): N 119.667 119.667 118.566 1.101 RESID 43 (M): HA 4.549 4.549 4.586 -0.037 RESID 43 (M): C 176.478 176.478 175.894 0.584 RESID 43 (M): CA 55.344 55.344 56.044 -0.700 RESID 43 (M): CB 33.129 33.129 33.574 -0.445 RESID 43 (M): H 8.507 8.507 8.687 -0.180 RESID 44 (G): N 110.244 110.244 112.186 -1.942 RESID 44 (G): C 172.009 172.009 172.803 -0.794 RESID 44 (G): CA 44.642 44.642 44.761 -0.119 RESID 44 (G): H 8.251 8.251 8.298 -0.047 RESID 45 (P): HA 4.433 4.433 4.441 -0.008 RESID 45 (P): C 177.510 177.510 176.886 0.624 RESID 45 (P): CA 63.405 63.405 62.678 0.727 RESID 45 (P): CB 32.106 32.106 32.360 -0.254 RESID 46 (Q): N 120.607 120.607 121.056 -0.449 RESID 46 (Q): HA 4.346 4.346 4.327 0.019 RESID 46 (Q): C 176.687 176.687 176.705 -0.018 RESID 46 (Q): CA 56.056 56.056 55.901 0.155 RESID 46 (Q): CB 29.423 29.423 29.495 -0.072 RESID 46 (Q): H 8.628 8.628 8.407 0.221 RESID 47 (G): N 110.011 110.011 110.112 -0.101 RESID 47 (G): C 174.308 174.308 173.144 1.164 RESID 47 (G): CA 45.434 45.434 45.509 -0.075 RESID 47 (G): H 8.411 8.411 8.597 -0.186 RESID 48 (S): N 115.646 115.646 116.183 -0.537 RESID 48 (S): HA 4.542 4.542 4.570 -0.028 RESID 48 (S): C 175.288 175.288 173.802 1.486 RESID 48 (S): CA 58.437 58.437 57.346 1.091 RESID 48 (S): CB 63.965 63.965 64.647 -0.682 RESID 48 (S): H 8.284 8.284 7.834 0.450 RESID 49 (T): N 115.928 115.928 114.480 1.448 RESID 49 (T): HA 4.343 4.343 4.386 -0.043 RESID 49 (T): C 174.948 174.948 174.516 0.432 RESID 49 (T): CA 62.294 62.294 61.803 0.490 RESID 49 (T): CB 69.614 69.614 69.017 0.597 RESID 49 (T): H 8.282 8.282 8.246 0.036 RESID 50 (Q): N 122.155 122.155 125.260 -3.105 RESID 50 (Q): HA 4.387 4.387 4.041 0.346 RESID 50 (Q): C 176.071 176.071 174.454 1.617 RESID 50 (Q): CA 56.390 56.390 56.374 0.016 RESID 50 (Q): CB 29.226 29.226 28.928 0.298 RESID 50 (Q): H 8.401 8.401 8.435 -0.034 RESID 51 (N): N 119.604 119.604 118.035 1.569 RESID 51 (N): HA 4.638 4.638 4.737 -0.099 RESID 51 (N): C 175.275 175.275 173.513 1.762 RESID 51 (N): CA 53.650 53.650 52.170 1.480 RESID 51 (N): CB 38.857 38.857 39.785 -0.928 RESID 51 (N): H 8.395 8.395 8.143 0.252 RESID 52 (A): N 124.054 124.054 124.358 -0.304 RESID 52 (A): HA 4.262 4.262 4.240 0.022 RESID 52 (A): C 177.915 177.915 177.928 -0.013 RESID 52 (A): CA 53.091 53.091 52.561 0.530 RESID 52 (A): CB 19.174 19.174 19.482 -0.308 RESID 52 (A): H 8.227 8.227 8.360 -0.133 RESID 53 (L): N 120.325 120.325 119.344 0.981 RESID 53 (L): HA 4.292 4.292 4.588 -0.296 RESID 53 (L): C 177.531 177.531 176.237 1.294 RESID 53 (L): CA 55.443 55.443 55.335 0.108 RESID 53 (L): CB 42.207 42.207 42.579 -0.372 RESID 53 (L): H 8.097 8.097 8.222 -0.125 RESID 54 (R): N 121.409 121.409 121.549 -0.140 RESID 54 (R): HA 4.333 4.333 4.514 -0.181 RESID 54 (R): C 176.332 176.332 175.887 0.445 RESID 54 (R): CA 56.187 56.187 55.530 0.657 RESID 54 (R): CB 30.736 30.736 30.491 0.246 RESID 54 (R): H 8.155 8.155 7.903 0.252 RESID 55 (R): N 122.380 122.380 126.239 -3.859 RESID 55 (R): HA 4.418 4.418 4.314 0.104 RESID 55 (R): C 176.563 176.563 176.571 -0.008 RESID 55 (R): CA 56.289 56.289 56.525 -0.236 RESID 55 (R): CB 30.838 30.838 30.851 -0.013 RESID 55 (R): H 8.389 8.389 8.809 -0.420 RESID 56 (T): N 114.693 114.693 114.313 0.380 RESID 56 (T): HA 4.372 4.372 4.534 -0.162 RESID 56 (T): C 175.062 175.062 175.248 -0.186 RESID 56 (T): CA 61.926 61.926 62.056 -0.130 RESID 56 (T): CB 70.016 70.016 69.987 0.029 RESID 56 (T): H 8.204 8.204 8.204 0.000 RESID 57 (G): N 111.042 111.042 109.903 1.139 RESID 57 (G): C 173.868 173.868 174.582 -0.714 RESID 57 (G): CA 45.291 45.291 44.737 0.554 RESID 57 (G): H 8.424 8.424 8.326 0.098 RESID 58 (R): N 120.824 120.824 121.582 -0.758 RESID 58 (R): HA 4.386 4.386 4.541 -0.155 RESID 58 (R): C 176.522 176.522 176.672 -0.150 RESID 58 (R): CA 56.111 56.111 55.605 0.506 RESID 58 (R): CB 31.074 31.074 30.983 0.091 RESID 58 (R): H 8.232 8.232 8.162 0.070 RESID 59 (V): N 121.437 121.437 119.389 2.048 RESID 59 (V): HA 4.120 4.120 4.281 -0.161 RESID 59 (V): C 176.022 176.022 176.977 -0.955 RESID 59 (V): CA 62.413 62.413 62.296 0.117 RESID 59 (V): CB 32.815 32.815 32.621 0.194 RESID 59 (V): H 8.307 8.307 8.175 0.132 RESID 60 (N): N 122.487 122.487 118.066 4.421 RESID 60 (N): HA 4.737 4.737 4.432 0.305 RESID 60 (N): C 175.521 175.521 174.853 0.668 RESID 60 (N): CA 53.375 53.375 54.633 -1.258 RESID 60 (N): CB 39.098 39.098 38.085 1.013 RESID 60 (N): H 8.593 8.593 8.828 -0.235 RESID 61 (G): N 109.681 109.681 106.313 3.368 RESID 61 (G): C 174.361 174.361 172.833 1.528 RESID 61 (G): CA 45.499 45.499 44.869 0.630 RESID 61 (G): H 8.407 8.407 7.758 0.649 RESID 62 (G): N 108.197 108.197 112.115 -3.918 RESID 62 (G): C 173.866 173.866 173.211 0.655 RESID 62 (G): CA 45.112 45.112 44.911 0.201 RESID 62 (G): H 8.209 8.209 8.070 0.139 RESID 63 (H): N 121.370 121.370 121.823 -0.453 RESID 63 (H): HA 4.799 4.799 4.980 -0.181 RESID 63 (H): C 173.562 173.562 173.373 0.189 RESID 63 (H): CA 54.846 54.846 53.715 1.131 RESID 63 (H): CB 30.172 30.172 32.456 -2.284 RESID 63 (H): H 8.587 8.587 8.768 -0.181 RESID 64 (P): HA 4.461 4.461 4.474 -0.013 RESID 64 (P): C 176.406 176.406 176.385 0.021 RESID 64 (P): CA 63.088 63.088 62.833 0.255 RESID 64 (P): CB 32.003 32.003 32.302 -0.299 RESID 65 (V): N 122.214 122.214 118.219 3.995 RESID 65 (V): HA 4.354 4.354 4.754 -0.400 RESID 65 (V): C 176.217 176.217 175.430 0.787 RESID 65 (V): CA 62.233 62.233 59.611 2.622 RESID 65 (V): CB 34.354 34.354 34.594 -0.240 RESID 65 (V): H 8.436 8.436 8.332 0.104 RESID 66 (T): N 118.215 118.215 113.978 4.237 RESID 66 (T): HA 4.844 4.844 4.711 0.133 RESID 66 (T): C 175.632 175.632 174.935 0.697 RESID 66 (T): CA 59.250 59.250 59.973 -0.723 RESID 66 (T): CB 71.632 71.632 71.401 0.231 RESID 66 (T): H 7.765 7.765 8.346 -0.581 RESID 67 (T): N 116.809 116.809 117.242 -0.433 RESID 67 (T): HA 3.846 3.846 3.945 -0.099 RESID 67 (T): C 176.323 176.323 176.135 0.188 RESID 67 (T): CA 66.206 66.206 66.610 -0.404 RESID 67 (T): CB 68.417 68.417 68.584 -0.167 RESID 67 (T): H 8.901 8.901 8.643 0.258 RESID 68 (Q): N 120.255 120.255 120.014 0.241 RESID 68 (Q): HA 4.083 4.083 4.258 -0.175 RESID 68 (Q): C 179.056 179.056 178.289 0.767 RESID 68 (Q): CA 59.654 59.654 58.642 1.012 RESID 68 (Q): CB 27.931 27.931 27.506 0.425 RESID 68 (Q): H 8.290 8.290 8.860 -0.570 RESID 69 (M): N 120.434 120.434 119.511 0.923 RESID 69 (M): HA 3.918 3.918 4.131 -0.213 RESID 69 (M): C 177.390 177.390 178.503 -1.113 RESID 69 (M): CA 59.757 59.757 59.062 0.695 RESID 69 (M): CB 35.178 35.178 32.709 2.469 RESID 69 (M): H 7.718 7.718 7.665 0.053 RESID 70 (V): N 118.137 118.137 119.187 -1.050 RESID 70 (V): HA 3.334 3.334 3.484 -0.150 RESID 70 (V): C 177.985 177.985 177.886 0.099 RESID 70 (V): CA 66.374 66.374 66.689 -0.315 RESID 70 (V): CB 31.689 31.689 31.250 0.439 RESID 70 (V): H 7.322 7.322 7.372 -0.050 RESID 71 (E): N 118.717 118.717 118.369 0.348 RESID 71 (E): HA 3.932 3.932 3.931 0.001 RESID 71 (E): C 178.984 178.984 178.954 0.030 RESID 71 (E): CA 59.328 59.328 59.446 -0.118 RESID 71 (E): CB 29.582 29.582 28.863 0.719 RESID 71 (E): H 8.446 8.446 8.348 0.098 RESID 72 (T): N 116.413 116.413 117.931 -1.518 RESID 72 (T): HA 3.885 3.885 3.931 -0.046 RESID 72 (T): C 176.837 176.837 176.586 0.251 RESID 72 (T): CA 66.924 66.924 67.043 -0.119 RESID 72 (T): CB 68.594 68.594 68.406 0.188 RESID 72 (T): H 8.055 8.055 7.782 0.273 RESID 73 (V): N 119.440 119.440 121.244 -1.804 RESID 73 (V): HA 3.361 3.361 3.436 -0.075 RESID 73 (V): C 177.119 177.119 177.669 -0.550 RESID 73 (V): CA 66.473 66.473 66.781 -0.308 RESID 73 (V): CB 30.913 30.913 31.267 -0.354 RESID 73 (V): H 7.521 7.521 7.765 -0.244 RESID 74 (Q): N 120.105 120.105 119.225 0.880 RESID 74 (Q): HA 3.641 3.641 3.812 -0.171 RESID 74 (Q): C 177.761 177.761 178.357 -0.596 RESID 74 (Q): CA 58.724 58.724 58.643 0.081 RESID 74 (Q): CB 29.297 29.297 28.330 0.967 RESID 74 (Q): H 8.884 8.884 8.218 0.666 RESID 75 (N): N 113.460 113.460 117.759 -4.299 RESID 75 (N): HA 4.362 4.362 4.427 -0.065 RESID 75 (N): C 176.122 176.122 177.666 -1.544 RESID 75 (N): CA 55.491 55.491 55.777 -0.286 RESID 75 (N): CB 38.972 38.972 38.508 0.464 RESID 75 (N): H 7.472 7.472 8.307 -0.835 RESID 76 (L): N 118.225 118.225 117.499 0.726 RESID 76 (L): HA 4.307 4.307 4.392 -0.085 RESID 76 (L): C 175.358 175.358 176.956 -1.598 RESID 76 (L): CA 55.378 55.378 56.105 -0.728 RESID 76 (L): CB 43.436 43.436 42.590 0.846 RESID 76 (L): H 7.130 7.130 7.754 -0.624 RESID 77 (A): N 122.753 122.753 119.443 3.310 RESID 77 (A): HA 4.446 4.446 4.497 -0.051 RESID 77 (A): C 173.976 173.976 175.060 -1.084 RESID 77 (A): CA 49.422 49.422 49.221 0.201 RESID 77 (A): CB 17.383 17.383 18.102 -0.719 RESID 77 (A): H 7.784 7.784 7.866 -0.082 RESID 78 (P): HA 4.386 4.386 4.413 -0.027 RESID 78 (P): C 177.311 177.311 176.661 0.650 RESID 78 (P): CA 64.598 64.598 63.737 0.861 RESID 78 (P): CB 32.141 32.141 31.727 0.414 RESID 79 (N): N 111.571 111.571 115.981 -4.410 RESID 79 (N): HA 4.754 4.754 4.706 0.048 RESID 79 (N): C 175.765 175.765 175.077 0.688 RESID 79 (N): CA 53.162 53.162 53.254 -0.092 RESID 79 (N): CB 37.882 37.882 39.099 -1.218 RESID 79 (N): H 7.868 7.868 8.356 -0.488 RESID 80 (L): N 119.219 119.219 119.340 -0.121 RESID 80 (L): HA 4.368 4.368 4.425 -0.057 RESID 80 (L): C 175.715 175.715 175.276 0.439 RESID 80 (L): CA 53.849 53.849 53.543 0.306 RESID 80 (L): CB 43.172 43.172 44.451 -1.279 RESID 80 (L): H 7.176 7.176 7.204 -0.028 RESID 81 (H): N 123.894 123.894 121.210 2.684 RESID 81 (H): HA 4.742 4.742 4.791 -0.049 RESID 81 (H): C 176.185 176.185 174.519 1.666 RESID 81 (H): CA 55.492 55.492 55.416 0.076 RESID 81 (H): CB 33.176 33.176 32.750 0.426 RESID 81 (H): H 9.023 9.023 8.719 0.304 RESID 82 (P): HA 4.013 4.013 4.295 -0.282 RESID 82 (P): C 178.774 178.774 178.197 0.577 RESID 82 (P): CA 66.395 66.395 65.173 1.222 RESID 82 (P): CB 32.035 32.035 32.169 -0.134 RESID 83 (E): N 120.128 120.128 119.201 0.927 RESID 83 (E): HA 4.410 4.410 4.258 0.152 RESID 83 (E): C 181.651 181.651 178.770 2.881 RESID 83 (E): CA 59.229 59.229 58.918 0.311 RESID 83 (E): CB 29.296 29.296 29.776 -0.481 RESID 83 (E): H 11.938 11.938 8.288 3.650 RESID 84 (Q): N 117.052 117.052 119.229 -2.177 RESID 84 (Q): HA 3.981 3.981 3.809 0.172 RESID 84 (Q): C 179.958 179.958 178.553 1.405 RESID 84 (Q): CA 58.950 58.950 58.593 0.357 RESID 84 (Q): CB 30.670 30.670 28.419 2.251 RESID 84 (Q): H 7.467 7.467 7.453 0.014 RESID 85 (I): N 120.448 120.448 119.929 0.519 RESID 85 (I): HA 3.333 3.333 3.642 -0.309 RESID 85 (I): C 176.960 176.960 177.459 -0.499 RESID 85 (I): CA 66.528 66.528 65.972 0.556 RESID 85 (I): CB 37.812 37.812 37.379 0.433 RESID 85 (I): H 7.750 7.750 7.482 0.268 RESID 86 (R): N 119.593 119.593 119.057 0.536 RESID 86 (R): HA 3.723 3.723 3.909 -0.186 RESID 86 (R): C 177.115 177.115 178.281 -1.166 RESID 86 (R): CA 60.819 60.819 59.642 1.177 RESID 86 (R): CB 30.226 30.226 29.336 0.890 RESID 86 (R): H 8.868 8.868 8.303 0.565 RESID 87 (Y): N 116.869 116.869 120.164 -3.295 RESID 87 (Y): HA 4.500 4.500 4.294 0.206 RESID 87 (Y): C 177.597 177.597 177.619 -0.022 RESID 87 (Y): CA 60.123 60.123 60.565 -0.441 RESID 87 (Y): CB 38.435 38.435 38.175 0.260 RESID 87 (Y): H 7.684 7.684 7.964 -0.280 RESID 88 (S): N 110.655 110.655 116.292 -5.637 RESID 88 (S): HA 4.155 4.155 3.889 0.266 RESID 88 (S): C 177.666 177.666 176.622 1.044 RESID 88 (S): CA 61.207 61.207 62.148 -0.941 RESID 88 (S): CB 62.880 62.880 62.661 0.219 RESID 88 (S): H 7.510 7.510 8.105 -0.595 RESID 89 (L): N 119.356 119.356 122.292 -2.936 RESID 89 (L): HA 4.193 4.193 4.112 0.081 RESID 89 (L): C 180.057 180.057 179.835 0.222 RESID 89 (L): CA 57.377 57.377 57.821 -0.444 RESID 89 (L): CB 43.345 43.345 41.628 1.717 RESID 89 (L): H 8.522 8.522 8.780 -0.258 RESID 90 (E): N 120.190 120.190 119.458 0.732 RESID 90 (E): HA 4.116 4.116 4.236 -0.120 RESID 90 (E): C 177.812 177.812 179.409 -1.597 RESID 90 (E): CA 59.042 59.042 59.492 -0.450 RESID 90 (E): CB 29.992 29.992 29.368 0.624 RESID 90 (E): H 8.511 8.511 7.981 0.530 RESID 91 (N): N 115.736 115.736 118.226 -2.490 RESID 91 (N): HA 4.686 4.686 4.611 0.075 RESID 91 (N): C 177.109 177.109 177.982 -0.873 RESID 91 (N): CA 55.690 55.690 56.128 -0.438 RESID 91 (N): CB 40.486 40.486 38.921 1.565 RESID 91 (N): H 7.465 7.465 7.944 -0.479 RESID 92 (T): N 110.330 110.330 111.291 -0.961 RESID 92 (T): HA 4.142 4.142 4.151 -0.009 RESID 92 (T): C 176.599 176.599 176.042 0.557 RESID 92 (T): CA 62.581 62.581 64.385 -1.804 RESID 92 (T): CB 70.198 70.198 69.511 0.687 RESID 92 (T): H 9.251 9.251 8.384 0.867 RESID 93 (G): N 112.211 112.211 110.430 1.781 RESID 93 (G): C 174.132 174.132 173.596 0.536 RESID 93 (G): CA 45.671 45.671 44.672 0.999 RESID 93 (G): H 8.682 8.682 8.211 0.471 RESID 94 (S): N 111.808 111.808 115.439 -3.631 RESID 94 (S): HA 4.784 4.784 4.741 0.043 RESID 94 (S): C 173.862 173.862 174.352 -0.490 RESID 94 (S): CA 56.221 56.221 56.670 -0.449 RESID 94 (S): CB 64.454 64.454 66.316 -1.861 RESID 94 (S): H 8.058 8.058 7.307 0.751 RESID 95 (V): N 129.818 129.818 125.559 4.259 RESID 95 (V): HA 3.357 3.357 3.627 -0.270 RESID 95 (V): C 176.909 176.909 177.403 -0.494 RESID 95 (V): CA 66.806 66.806 67.242 -0.436 RESID 95 (V): CB 32.319 32.319 31.910 0.409 RESID 95 (V): H 8.983 8.983 8.886 0.097 RESID 96 (E): N 117.745 117.745 119.314 -1.569 RESID 96 (E): HA 3.824 3.824 3.979 -0.155 RESID 96 (E): C 179.126 179.126 178.645 0.481 RESID 96 (E): CA 60.825 60.825 59.820 1.005 RESID 96 (E): CB 29.009 29.009 28.730 0.279 RESID 96 (E): H 8.673 8.673 8.640 0.033 RESID 97 (E): N 120.049 120.049 118.947 1.102 RESID 97 (E): HA 4.146 4.146 4.147 -0.001 RESID 97 (E): C 178.947 178.947 178.912 0.035 RESID 97 (E): CA 58.941 58.941 59.110 -0.169 RESID 97 (E): CB 29.744 29.744 29.049 0.695 RESID 97 (E): H 8.125 8.125 8.597 -0.472 RESID 98 (T): N 118.623 118.623 116.824 1.799 RESID 98 (T): HA 3.805 3.805 4.039 -0.234 RESID 98 (T): C 175.676 175.676 176.768 -1.092 RESID 98 (T): CA 70.162 70.162 67.382 2.780 RESID 98 (T): CB 69.317 69.317 68.593 0.724 RESID 98 (T): H 8.038 8.038 7.734 0.304 RESID 99 (V): N 120.683 120.683 120.844 -0.161 RESID 99 (V): HA 3.541 3.541 3.883 -0.342 RESID 99 (V): C 177.456 177.456 177.580 -0.124 RESID 99 (V): CA 67.924 67.924 66.342 1.582 RESID 99 (V): CB 31.566 31.566 30.825 0.741 RESID 99 (V): H 8.724 8.724 8.631 0.093 RESID 100 (E): N 120.914 120.914 119.868 1.046 RESID 100 (E): HA 4.014 4.014 4.133 -0.119 RESID 100 (E): C 179.857 179.857 179.084 0.773 RESID 100 (E): CA 60.220 60.220 59.700 0.520 RESID 100 (E): CB 29.208 29.208 29.476 -0.268 RESID 100 (E): H 8.324 8.324 8.287 0.037 RESID 101 (R): N 118.451 118.451 117.416 1.035 RESID 101 (R): HA 3.873 3.873 4.232 -0.359 RESID 101 (R): C 178.078 178.078 178.152 -0.074 RESID 101 (R): CA 59.978 59.978 58.831 1.147 RESID 101 (R): CB 29.946 29.946 29.974 -0.028 RESID 101 (R): H 8.197 8.197 8.122 0.075 RESID 102 (Y): N 119.888 119.888 124.258 -4.370 RESID 102 (Y): HA 4.475 4.475 4.290 0.185 RESID 102 (Y): C 180.056 180.056 178.022 2.034 RESID 102 (Y): CA 61.526 61.526 61.024 0.502 RESID 102 (Y): CB 37.516 37.516 38.344 -0.828 RESID 102 (Y): H 8.180 8.180 8.144 0.036 RESID 103 (L): N 122.091 122.091 118.250 3.841 RESID 103 (L): HA 3.831 3.831 3.599 0.232 RESID 103 (L): C 178.973 178.973 177.584 1.389 RESID 103 (L): CA 57.425 57.425 57.262 0.163 RESID 103 (L): CB 41.622 41.622 41.202 0.420 RESID 103 (L): H 9.050 9.050 8.299 0.751 RESID 104 (R): N 116.388 116.388 119.150 -2.762 RESID 104 (R): HA 4.376 4.376 4.397 -0.021 RESID 104 (R): C 176.877 176.877 177.203 -0.326 RESID 104 (R): CA 56.572 56.572 55.667 0.905 RESID 104 (R): CB 30.478 30.478 30.689 -0.211 RESID 104 (R): H 7.888 7.888 7.590 0.298 RESID 105 (G): N 107.432 107.432 108.350 -0.918 RESID 105 (G): C 174.796 174.796 174.538 0.258 RESID 105 (G): CA 45.332 45.332 44.801 0.531 RESID 105 (G): H 7.688 7.688 7.888 -0.200 RESID 106 (D): N 121.505 121.505 120.616 0.889 RESID 106 (D): HA 4.381 4.381 4.603 -0.222 RESID 106 (D): C 175.595 175.595 176.677 -1.082 RESID 106 (D): CA 55.037 55.037 54.511 0.526 RESID 106 (D): CB 40.571 40.571 41.962 -1.391 RESID 106 (D): H 7.878 7.878 8.106 -0.228 RESID 107 (E): N 119.581 119.581 118.756 0.825 RESID 107 (E): HA 4.382 4.382 4.521 -0.139 RESID 107 (E): C 177.123 177.123 175.599 1.524 RESID 107 (E): CA 56.475 56.475 56.221 0.254 RESID 107 (E): CB 30.522 30.522 30.282 0.240 RESID 107 (E): H 8.394 8.394 8.512 -0.118 RESID 108 (F): N 126.975 126.975 121.731 5.244 RESID 108 (F): HA 4.622 4.622 4.746 -0.124 RESID 108 (F): C 176.186 176.186 175.326 0.860 RESID 108 (F): CA 57.230 57.230 57.036 0.194 RESID 108 (F): CB 40.244 40.244 40.726 -0.482 RESID 108 (F): H 9.373 9.373 8.667 0.706 RESID 109 (S): N 121.198 121.198 119.166 2.032 RESID 109 (S): HA 4.582 4.582 4.657 -0.075 RESID 109 (S): C 175.060 175.060 173.369 1.691 RESID 109 (S): CA 58.928 58.928 57.921 1.007 RESID 109 (S): CB 64.213 64.213 64.819 -0.606 RESID 109 (S): H 8.694 8.694 8.384 0.310 RESID 110 (F): N 121.734 121.734 119.590 2.144 RESID 110 (F): HA 4.187 4.187 4.457 -0.270 RESID 110 (F): C 172.930 172.930 173.823 -0.893 RESID 110 (F): CA 57.749 57.749 55.375 2.374 RESID 110 (F): CB 38.497 38.497 39.266 -0.769 RESID 110 (F): H 8.965 8.965 8.355 0.610 RESID 111 (P): HA 3.349 3.349 3.938 -0.589 RESID 111 (P): CA 61.072 61.072 61.357 -0.285 RESID 112 (P): HA 4.318 4.318 4.220 0.098 RESID 112 (P): C 177.703 177.703 177.033 0.670 RESID 112 (P): CA 63.589 63.589 63.794 -0.205 RESID 112 (P): CB 31.758 31.758 30.957 0.801 RESID 113 (G): N 110.960 110.960 111.356 -0.396 RESID 113 (G): C 174.074 174.074 174.958 -0.884 RESID 113 (G): CA 45.160 45.160 44.794 0.366 RESID 113 (G): H 8.682 8.682 8.146 0.536 RESID 114 (F): N 120.992 120.992 121.192 -0.200 RESID 114 (F): HA 4.310 4.310 4.619 -0.309 RESID 114 (F): C 174.567 174.567 175.553 -0.986 RESID 114 (F): CA 59.324 59.324 60.169 -0.845 RESID 114 (F): CB 40.149 40.149 40.003 0.146 RESID 114 (F): H 7.771 7.771 7.899 -0.128 N HA C CA CB H RESID 43 (M): 1.101 -0.037 0.584 -0.700 -0.445 -0.180 RESID 44 (G): -1.942 ----- -0.794 -0.119 ----- -0.047 RESID 45 (P): ----- -0.008 0.624 0.727 -0.254 ----- RESID 46 (Q): -0.449 0.019 -0.018 0.155 -0.072 0.221 RESID 47 (G): -0.101 ----- 1.164 -0.075 ----- -0.186 RESID 48 (S): -0.537 -0.028 1.486 1.091 -0.682 0.450 RESID 49 (T): 1.448 -0.043 0.432 0.490 0.597 0.036 RESID 50 (Q): -3.105 0.346 1.617 0.016 0.298 -0.034 RESID 51 (N): 1.569 -0.099 1.762 1.480 -0.928 0.252 RESID 52 (A): -0.304 0.022 -0.013 0.530 -0.308 -0.133 RESID 53 (L): 0.981 -0.296 1.294 0.108 -0.372 -0.125 RESID 54 (R): -0.140 -0.181 0.445 0.657 0.246 0.252 RESID 55 (R): -3.859 0.104 -0.008 -0.236 -0.013 -0.420 RESID 56 (T): 0.380 -0.162 -0.186 -0.130 0.029 0.000 RESID 57 (G): 1.139 ----- -0.714 0.554 ----- 0.098 RESID 58 (R): -0.758 -0.155 -0.150 0.506 0.091 0.070 RESID 59 (V): 2.048 -0.161 -0.955 0.117 0.194 0.132 RESID 60 (N): 4.421 0.305 0.668 -1.258 1.013 -0.235 RESID 61 (G): 3.368 ----- 1.528 0.630 ----- 0.649 RESID 62 (G): -3.918 ----- 0.655 0.201 ----- 0.139 RESID 63 (H): -0.453 -0.181 0.189 1.131 -2.284 -0.181 RESID 64 (P): ----- -0.013 0.021 0.255 -0.299 ----- RESID 65 (V): 3.995 -0.400 0.787 2.622 -0.240 0.104 RESID 66 (T): 4.237 0.133 0.697 -0.723 0.231 -0.581 RESID 67 (T): -0.433 -0.099 0.188 -0.404 -0.167 0.258 RESID 68 (Q): 0.241 -0.175 0.767 1.012 0.425 -0.570 RESID 69 (M): 0.923 -0.213 -1.113 0.695 2.469 0.053 RESID 70 (V): -1.050 -0.150 0.099 -0.315 0.439 -0.050 RESID 71 (E): 0.348 0.001 0.030 -0.118 0.719 0.098 RESID 72 (T): -1.518 -0.046 0.251 -0.119 0.188 0.273 RESID 73 (V): -1.804 -0.075 -0.550 -0.308 -0.354 -0.244 RESID 74 (Q): 0.880 -0.171 -0.596 0.081 0.967 0.666 RESID 75 (N): -4.299 -0.065 -1.544 -0.286 0.464 -0.835 RESID 76 (L): 0.726 -0.085 -1.598 -0.728 0.846 -0.624 RESID 77 (A): 3.310 -0.051 -1.084 0.201 -0.719 -0.082 RESID 78 (P): ----- -0.027 0.650 0.861 0.414 ----- RESID 79 (N): -4.410 0.048 0.688 -0.092 -1.218 -0.488 RESID 80 (L): -0.121 -0.057 0.439 0.306 -1.279 -0.028 RESID 81 (H): 2.684 -0.049 1.666 0.076 0.426 0.304 RESID 82 (P): ----- -0.282 0.577 1.222 -0.134 ----- RESID 83 (E): 0.927 0.152 2.881 0.311 -0.481 3.650 RESID 84 (Q): -2.177 0.172 1.405 0.357 2.251 0.014 RESID 85 (I): 0.519 -0.309 -0.499 0.556 0.433 0.268 RESID 86 (R): 0.536 -0.186 -1.166 1.177 0.890 0.565 RESID 87 (Y): -3.295 0.206 -0.022 -0.441 0.260 -0.280 RESID 88 (S): -5.637 0.266 1.044 -0.941 0.219 -0.595 RESID 89 (L): -2.936 0.081 0.222 -0.444 1.717 -0.258 RESID 90 (E): 0.732 -0.120 -1.597 -0.450 0.624 0.530 RESID 91 (N): -2.490 0.075 -0.873 -0.438 1.565 -0.479 RESID 92 (T): -0.961 -0.009 0.557 -1.804 0.687 0.867 RESID 93 (G): 1.781 ----- 0.536 0.999 ----- 0.471 RESID 94 (S): -3.631 0.043 -0.490 -0.449 -1.861 0.751 RESID 95 (V): 4.259 -0.270 -0.494 -0.436 0.409 0.097 RESID 96 (E): -1.569 -0.155 0.481 1.005 0.279 0.033 RESID 97 (E): 1.102 -0.001 0.035 -0.169 0.695 -0.472 RESID 98 (T): 1.799 -0.234 -1.092 2.780 0.724 0.304 RESID 99 (V): -0.161 -0.342 -0.124 1.582 0.741 0.093 RESID 100 (E): 1.046 -0.119 0.773 0.520 -0.268 0.037 RESID 101 (R): 1.035 -0.359 -0.074 1.147 -0.028 0.075 RESID 102 (Y): -4.370 0.185 2.034 0.502 -0.828 0.036 RESID 103 (L): 3.841 0.232 1.389 0.163 0.420 0.751 RESID 104 (R): -2.762 -0.021 -0.326 0.905 -0.211 0.298 RESID 105 (G): -0.918 ----- 0.258 0.531 ----- -0.200 RESID 106 (D): 0.889 -0.222 -1.082 0.526 -1.391 -0.228 RESID 107 (E): 0.825 -0.139 1.524 0.254 0.240 -0.118 RESID 108 (F): 5.244 -0.124 0.860 0.194 -0.482 0.706 RESID 109 (S): 2.032 -0.075 1.691 1.007 -0.606 0.310 RESID 110 (F): 2.144 -0.270 -0.893 2.374 -0.769 0.610 RESID 111 (P): ----- -0.589 ----- -0.285 ----- ----- RESID 112 (P): ----- 0.098 0.670 -0.205 0.801 ----- RESID 113 (G): -0.396 ----- -0.884 0.366 ----- 0.536 RESID 114 (F): -0.200 -0.309 -0.986 -0.845 0.146 -0.128 DATA CS_STAT_INFO N RMS: 2.388 ppm Count: 66 Average Difference: -0.027 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 81 Average Difference: 0.060 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 72 Average Difference: -0.227 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 73 Average Difference: -0.282 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 64 Average Difference: -0.084 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 66 Average Difference: -0.110 +/- 0.579 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.906 -0.549 RESID 42 (A): C 177.825 177.825 177.987 -0.162 RESID 42 (A): CA 52.674 52.674 52.831 -0.158 RESID 42 (A): CB 19.452 19.452 19.797 -0.344 RESID 43 (M): N 119.667 119.667 117.807 1.860 RESID 43 (M): HA 4.549 4.549 4.600 -0.051 RESID 43 (M): C 176.478 176.478 176.451 0.027 RESID 43 (M): CA 55.344 55.344 54.984 0.360 RESID 43 (M): CB 33.129 33.129 33.669 -0.539 RESID 43 (M): H 8.507 8.507 8.211 0.296 RESID 44 (G): N 110.244 110.244 110.531 -0.287 RESID 44 (G): C 172.009 172.009 173.399 -1.390 RESID 44 (G): CA 44.642 44.642 44.209 0.433 RESID 44 (G): H 8.251 8.251 7.992 0.259 RESID 45 (P): HA 4.433 4.433 4.488 -0.055 RESID 45 (P): C 177.510 177.510 175.895 1.615 RESID 45 (P): CA 63.405 63.405 62.896 0.509 RESID 45 (P): CB 32.106 32.106 32.337 -0.231 RESID 46 (Q): N 120.607 120.607 118.788 1.819 RESID 46 (Q): HA 4.346 4.346 4.959 -0.613 RESID 46 (Q): C 176.687 176.687 174.554 2.133 RESID 46 (Q): CA 56.056 56.056 54.864 1.192 RESID 46 (Q): CB 29.423 29.423 31.308 -1.885 RESID 46 (Q): H 8.628 8.628 8.726 -0.098 RESID 47 (G): N 110.011 110.011 108.669 1.342 RESID 47 (G): C 174.308 174.308 173.953 0.355 RESID 47 (G): CA 45.434 45.434 44.895 0.539 RESID 47 (G): H 8.411 8.411 8.239 0.172 RESID 48 (S): N 115.646 115.646 119.104 -3.458 RESID 48 (S): HA 4.542 4.542 4.527 0.015 RESID 48 (S): C 175.288 175.288 174.083 1.205 RESID 48 (S): CA 58.437 58.437 58.482 -0.045 RESID 48 (S): CB 63.965 63.965 63.073 0.892 RESID 48 (S): H 8.284 8.284 8.225 0.059 RESID 49 (T): N 115.928 115.928 118.122 -2.194 RESID 49 (T): HA 4.343 4.343 4.281 0.062 RESID 49 (T): C 174.948 174.948 174.324 0.624 RESID 49 (T): CA 62.294 62.294 62.052 0.242 RESID 49 (T): CB 69.614 69.614 69.120 0.494 RESID 49 (T): H 8.282 8.282 7.987 0.295 RESID 50 (Q): N 122.155 122.155 125.395 -3.240 RESID 50 (Q): HA 4.387 4.387 4.675 -0.288 RESID 50 (Q): C 176.071 176.071 174.015 2.056 RESID 50 (Q): CA 56.390 56.390 54.944 1.446 RESID 50 (Q): CB 29.226 29.226 30.490 -1.264 RESID 50 (Q): H 8.401 8.401 8.557 -0.156 RESID 51 (N): N 119.604 119.604 118.265 1.339 RESID 51 (N): HA 4.638 4.638 4.747 -0.109 RESID 51 (N): C 175.275 175.275 174.208 1.067 RESID 51 (N): CA 53.650 53.650 52.876 0.774 RESID 51 (N): CB 38.857 38.857 39.404 -0.547 RESID 51 (N): H 8.395 8.395 8.179 0.216 RESID 52 (A): N 124.054 124.054 123.844 0.210 RESID 52 (A): HA 4.262 4.262 4.483 -0.221 RESID 52 (A): C 177.915 177.915 176.450 1.465 RESID 52 (A): CA 53.091 53.091 52.634 0.457 RESID 52 (A): CB 19.174 19.174 18.185 0.989 RESID 52 (A): H 8.227 8.227 8.497 -0.270 RESID 53 (L): N 120.325 120.325 122.771 -2.446 RESID 53 (L): HA 4.292 4.292 4.682 -0.390 RESID 53 (L): C 177.531 177.531 177.418 0.113 RESID 53 (L): CA 55.443 55.443 54.528 0.915 RESID 53 (L): CB 42.207 42.207 44.675 -2.468 RESID 53 (L): H 8.097 8.097 8.192 -0.095 RESID 54 (R): N 121.409 121.409 119.648 1.761 RESID 54 (R): HA 4.333 4.333 4.400 -0.067 RESID 54 (R): C 176.332 176.332 176.188 0.144 RESID 54 (R): CA 56.187 56.187 57.015 -0.828 RESID 54 (R): CB 30.736 30.736 30.753 -0.017 RESID 54 (R): H 8.155 8.155 8.444 -0.289 RESID 55 (R): N 122.380 122.380 119.833 2.547 RESID 55 (R): HA 4.418 4.418 4.353 0.065 RESID 55 (R): C 176.563 176.563 176.156 0.407 RESID 55 (R): CA 56.289 56.289 56.562 -0.273 RESID 55 (R): CB 30.838 30.838 30.631 0.207 RESID 55 (R): H 8.389 8.389 7.848 0.541 RESID 56 (T): N 114.693 114.693 111.515 3.178 RESID 56 (T): HA 4.372 4.372 4.502 -0.130 RESID 56 (T): C 175.062 175.062 174.400 0.662 RESID 56 (T): CA 61.926 61.926 61.831 0.095 RESID 56 (T): CB 70.016 70.016 69.373 0.643 RESID 56 (T): H 8.204 8.204 8.276 -0.072 RESID 57 (G): N 111.042 111.042 112.155 -1.113 RESID 57 (G): C 173.868 173.868 173.587 0.281 RESID 57 (G): CA 45.291 45.291 45.551 -0.260 RESID 57 (G): H 8.424 8.424 8.349 0.075 RESID 58 (R): N 120.824 120.824 119.990 0.834 RESID 58 (R): HA 4.386 4.386 4.366 0.020 RESID 58 (R): C 176.522 176.522 174.523 1.999 RESID 58 (R): CA 56.111 56.111 55.066 1.046 RESID 58 (R): CB 31.074 31.074 30.693 0.381 RESID 58 (R): H 8.232 8.232 7.764 0.468 RESID 59 (V): N 121.437 121.437 121.804 -0.367 RESID 59 (V): HA 4.120 4.120 4.321 -0.201 RESID 59 (V): C 176.022 176.022 174.871 1.151 RESID 59 (V): CA 62.413 62.413 62.498 -0.085 RESID 59 (V): CB 32.815 32.815 31.994 0.821 RESID 59 (V): H 8.307 8.307 8.468 -0.161 RESID 60 (N): N 122.487 122.487 123.815 -1.328 RESID 60 (N): HA 4.737 4.737 5.124 -0.387 RESID 60 (N): C 175.521 175.521 175.170 0.351 RESID 60 (N): CA 53.375 53.375 52.496 0.879 RESID 60 (N): CB 39.098 39.098 41.186 -2.088 RESID 60 (N): H 8.593 8.593 8.556 0.037 RESID 61 (G): N 109.681 109.681 107.547 2.134 RESID 61 (G): C 174.361 174.361 173.546 0.815 RESID 61 (G): CA 45.499 45.499 44.871 0.628 RESID 61 (G): H 8.407 8.407 8.641 -0.234 RESID 62 (G): N 108.197 108.197 108.021 0.176 RESID 62 (G): C 173.866 173.866 173.467 0.399 RESID 62 (G): CA 45.112 45.112 44.910 0.202 RESID 62 (G): H 8.209 8.209 8.094 0.115 RESID 63 (H): N 121.370 121.370 120.144 1.226 RESID 63 (H): HA 4.799 4.799 5.060 -0.261 RESID 63 (H): C 173.562 173.562 173.944 -0.382 RESID 63 (H): CA 54.846 54.846 53.797 1.050 RESID 63 (H): CB 30.172 30.172 31.204 -1.032 RESID 63 (H): H 8.587 8.587 8.617 -0.030 RESID 64 (P): HA 4.461 4.461 4.502 -0.041 RESID 64 (P): C 176.406 176.406 176.224 0.182 RESID 64 (P): CA 63.088 63.088 63.061 0.027 RESID 64 (P): CB 32.003 32.003 32.027 -0.024 RESID 65 (V): N 122.214 122.214 117.932 4.282 RESID 65 (V): HA 4.354 4.354 4.741 -0.387 RESID 65 (V): C 176.217 176.217 175.048 1.169 RESID 65 (V): CA 62.233 62.233 59.410 2.822 RESID 65 (V): CB 34.354 34.354 34.387 -0.033 RESID 65 (V): H 8.436 8.436 8.129 0.307 RESID 66 (T): N 118.215 118.215 116.131 2.084 RESID 66 (T): HA 4.844 4.844 4.814 0.030 RESID 66 (T): C 175.632 175.632 174.927 0.705 RESID 66 (T): CA 59.250 59.250 60.117 -0.867 RESID 66 (T): CB 71.632 71.632 71.537 0.095 RESID 66 (T): H 7.765 7.765 8.074 -0.309 RESID 67 (T): N 116.809 116.809 117.353 -0.544 RESID 67 (T): HA 3.846 3.846 3.813 0.033 RESID 67 (T): C 176.323 176.323 176.497 -0.174 RESID 67 (T): CA 66.206 66.206 66.311 -0.105 RESID 67 (T): CB 68.417 68.417 68.588 -0.172 RESID 67 (T): H 8.901 8.901 8.524 0.377 RESID 68 (Q): N 120.255 120.255 119.509 0.746 RESID 68 (Q): HA 4.083 4.083 4.221 -0.138 RESID 68 (Q): C 179.056 179.056 178.272 0.784 RESID 68 (Q): CA 59.654 59.654 58.544 1.110 RESID 68 (Q): CB 27.931 27.931 27.921 0.010 RESID 68 (Q): H 8.290 8.290 8.793 -0.503 RESID 69 (M): N 120.434 120.434 118.686 1.748 RESID 69 (M): HA 3.918 3.918 4.164 -0.246 RESID 69 (M): C 177.390 177.390 178.134 -0.744 RESID 69 (M): CA 59.757 59.757 58.901 0.856 RESID 69 (M): CB 35.178 35.178 32.333 2.845 RESID 69 (M): H 7.718 7.718 7.928 -0.210 RESID 70 (V): N 118.137 118.137 119.520 -1.383 RESID 70 (V): HA 3.334 3.334 3.497 -0.163 RESID 70 (V): C 177.985 177.985 177.733 0.252 RESID 70 (V): CA 66.374 66.374 67.393 -1.019 RESID 70 (V): CB 31.689 31.689 31.034 0.655 RESID 70 (V): H 7.322 7.322 7.410 -0.088 RESID 71 (E): N 118.717 118.717 118.506 0.211 RESID 71 (E): HA 3.932 3.932 3.876 0.056 RESID 71 (E): C 178.984 178.984 178.979 0.005 RESID 71 (E): CA 59.328 59.328 59.535 -0.207 RESID 71 (E): CB 29.582 29.582 28.786 0.796 RESID 71 (E): H 8.446 8.446 8.151 0.295 RESID 72 (T): N 116.413 116.413 117.591 -1.178 RESID 72 (T): HA 3.885 3.885 3.940 -0.055 RESID 72 (T): C 176.837 176.837 176.654 0.183 RESID 72 (T): CA 66.924 66.924 66.821 0.103 RESID 72 (T): CB 68.594 68.594 68.451 0.143 RESID 72 (T): H 8.055 8.055 7.870 0.185 RESID 73 (V): N 119.440 119.440 120.880 -1.440 RESID 73 (V): HA 3.361 3.361 3.509 -0.148 RESID 73 (V): C 177.119 177.119 177.775 -0.656 RESID 73 (V): CA 66.473 66.473 66.785 -0.312 RESID 73 (V): CB 30.913 30.913 30.939 -0.026 RESID 73 (V): H 7.521 7.521 7.769 -0.248 RESID 74 (Q): N 120.105 120.105 118.990 1.115 RESID 74 (Q): HA 3.641 3.641 3.807 -0.166 RESID 74 (Q): C 177.761 177.761 178.441 -0.680 RESID 74 (Q): CA 58.724 58.724 58.577 0.147 RESID 74 (Q): CB 29.297 29.297 28.341 0.956 RESID 74 (Q): H 8.884 8.884 8.388 0.496 RESID 75 (N): N 113.460 113.460 117.648 -4.188 RESID 75 (N): HA 4.362 4.362 4.424 -0.062 RESID 75 (N): C 176.122 176.122 177.620 -1.498 RESID 75 (N): CA 55.491 55.491 55.823 -0.332 RESID 75 (N): CB 38.972 38.972 38.613 0.359 RESID 75 (N): H 7.472 7.472 8.196 -0.724 RESID 76 (L): N 118.225 118.225 117.108 1.117 RESID 76 (L): HA 4.307 4.307 4.396 -0.089 RESID 76 (L): C 175.358 175.358 176.827 -1.469 RESID 76 (L): CA 55.378 55.378 56.030 -0.652 RESID 76 (L): CB 43.436 43.436 42.384 1.052 RESID 76 (L): H 7.130 7.130 7.648 -0.518 RESID 77 (A): N 122.753 122.753 119.577 3.176 RESID 77 (A): HA 4.446 4.446 4.528 -0.082 RESID 77 (A): C 173.976 173.976 175.081 -1.105 RESID 77 (A): CA 49.422 49.422 49.783 -0.361 RESID 77 (A): CB 17.383 17.383 18.196 -0.813 RESID 77 (A): H 7.784 7.784 7.694 0.090 RESID 78 (P): HA 4.386 4.386 4.380 0.006 RESID 78 (P): C 177.311 177.311 176.487 0.824 RESID 78 (P): CA 64.598 64.598 63.614 0.984 RESID 78 (P): CB 32.141 32.141 31.580 0.561 RESID 79 (N): N 111.571 111.571 116.477 -4.906 RESID 79 (N): HA 4.754 4.754 4.634 0.120 RESID 79 (N): C 175.765 175.765 175.501 0.264 RESID 79 (N): CA 53.162 53.162 53.333 -0.171 RESID 79 (N): CB 37.882 37.882 39.274 -1.392 RESID 79 (N): H 7.868 7.868 8.159 -0.291 RESID 80 (L): N 119.219 119.219 119.999 -0.780 RESID 80 (L): HA 4.368 4.368 4.281 0.087 RESID 80 (L): C 175.715 175.715 175.601 0.114 RESID 80 (L): CA 53.849 53.849 53.944 -0.095 RESID 80 (L): CB 43.172 43.172 43.516 -0.344 RESID 80 (L): H 7.176 7.176 7.445 -0.269 RESID 81 (H): N 123.894 123.894 121.166 2.728 RESID 81 (H): HA 4.742 4.742 4.745 -0.003 RESID 81 (H): C 176.185 176.185 174.469 1.716 RESID 81 (H): CA 55.492 55.492 54.902 0.590 RESID 81 (H): CB 33.176 33.176 32.715 0.461 RESID 81 (H): H 9.023 9.023 8.072 0.951 RESID 82 (P): HA 4.013 4.013 4.317 -0.304 RESID 82 (P): C 178.774 178.774 178.421 0.353 RESID 82 (P): CA 66.395 66.395 65.394 1.001 RESID 82 (P): CB 32.035 32.035 32.243 -0.208 RESID 83 (E): N 120.128 120.128 118.714 1.414 RESID 83 (E): HA 4.410 4.410 4.195 0.215 RESID 83 (E): C 181.651 181.651 178.855 2.796 RESID 83 (E): CA 59.229 59.229 58.946 0.283 RESID 83 (E): CB 29.296 29.296 29.423 -0.127 RESID 83 (E): H 11.938 11.938 8.135 3.803 RESID 84 (Q): N 117.052 117.052 119.742 -2.690 RESID 84 (Q): HA 3.981 3.981 3.772 0.209 RESID 84 (Q): C 179.958 179.958 178.547 1.411 RESID 84 (Q): CA 58.950 58.950 58.688 0.262 RESID 84 (Q): CB 30.670 30.670 28.487 2.183 RESID 84 (Q): H 7.467 7.467 7.453 0.014 RESID 85 (I): N 120.448 120.448 120.407 0.041 RESID 85 (I): HA 3.333 3.333 3.597 -0.264 RESID 85 (I): C 176.960 176.960 177.439 -0.479 RESID 85 (I): CA 66.528 66.528 65.445 1.083 RESID 85 (I): CB 37.812 37.812 37.562 0.250 RESID 85 (I): H 7.750 7.750 7.781 -0.031 RESID 86 (R): N 119.593 119.593 119.406 0.187 RESID 86 (R): HA 3.723 3.723 3.878 -0.155 RESID 86 (R): C 177.115 177.115 178.386 -1.271 RESID 86 (R): CA 60.819 60.819 59.509 1.310 RESID 86 (R): CB 30.226 30.226 29.694 0.532 RESID 86 (R): H 8.868 8.868 7.629 1.239 RESID 87 (Y): N 116.869 116.869 120.755 -3.886 RESID 87 (Y): HA 4.500 4.500 4.389 0.111 RESID 87 (Y): C 177.597 177.597 178.229 -0.632 RESID 87 (Y): CA 60.123 60.123 60.095 0.028 RESID 87 (Y): CB 38.435 38.435 38.332 0.103 RESID 87 (Y): H 7.684 7.684 7.798 -0.114 RESID 88 (S): N 110.655 110.655 116.113 -5.458 RESID 88 (S): HA 4.155 4.155 3.940 0.215 RESID 88 (S): C 177.666 177.666 176.742 0.924 RESID 88 (S): CA 61.207 61.207 62.043 -0.836 RESID 88 (S): CB 62.880 62.880 62.800 0.080 RESID 88 (S): H 7.510 7.510 8.426 -0.916 RESID 89 (L): N 119.356 119.356 122.821 -3.465 RESID 89 (L): HA 4.193 4.193 4.090 0.103 RESID 89 (L): C 180.057 180.057 179.669 0.388 RESID 89 (L): CA 57.377 57.377 58.025 -0.648 RESID 89 (L): CB 43.345 43.345 41.699 1.646 RESID 89 (L): H 8.522 8.522 8.898 -0.376 RESID 90 (E): N 120.190 120.190 119.366 0.824 RESID 90 (E): HA 4.116 4.116 4.207 -0.091 RESID 90 (E): C 177.812 177.812 179.406 -1.594 RESID 90 (E): CA 59.042 59.042 59.493 -0.451 RESID 90 (E): CB 29.992 29.992 29.320 0.673 RESID 90 (E): H 8.511 8.511 7.991 0.520 RESID 91 (N): N 115.736 115.736 116.567 -0.831 RESID 91 (N): HA 4.686 4.686 4.508 0.178 RESID 91 (N): C 177.109 177.109 176.851 0.258 RESID 91 (N): CA 55.690 55.690 55.817 -0.127 RESID 91 (N): CB 40.486 40.486 38.662 1.824 RESID 91 (N): H 7.465 7.465 7.874 -0.409 RESID 92 (T): N 110.330 110.330 109.457 0.873 RESID 92 (T): HA 4.142 4.142 4.134 0.008 RESID 92 (T): C 176.599 176.599 176.020 0.579 RESID 92 (T): CA 62.581 62.581 63.169 -0.588 RESID 92 (T): CB 70.198 70.198 70.327 -0.129 RESID 92 (T): H 9.251 9.251 8.076 1.175 RESID 93 (G): N 112.211 112.211 111.295 0.916 RESID 93 (G): C 174.132 174.132 173.677 0.455 RESID 93 (G): CA 45.671 45.671 44.952 0.719 RESID 93 (G): H 8.682 8.682 8.239 0.443 RESID 94 (S): N 111.808 111.808 115.470 -3.662 RESID 94 (S): HA 4.784 4.784 4.764 0.020 RESID 94 (S): C 173.862 173.862 174.470 -0.608 RESID 94 (S): CA 56.221 56.221 57.232 -1.011 RESID 94 (S): CB 64.454 64.454 66.199 -1.745 RESID 94 (S): H 8.058 8.058 7.326 0.732 RESID 95 (V): N 129.818 129.818 127.330 2.488 RESID 95 (V): HA 3.357 3.357 3.580 -0.223 RESID 95 (V): C 176.909 176.909 177.403 -0.494 RESID 95 (V): CA 66.806 66.806 67.189 -0.383 RESID 95 (V): CB 32.319 32.319 31.794 0.525 RESID 95 (V): H 8.983 8.983 8.886 0.097 RESID 96 (E): N 117.745 117.745 118.851 -1.106 RESID 96 (E): HA 3.824 3.824 3.972 -0.148 RESID 96 (E): C 179.126 179.126 178.591 0.535 RESID 96 (E): CA 60.825 60.825 59.799 1.026 RESID 96 (E): CB 29.009 29.009 28.626 0.383 RESID 96 (E): H 8.673 8.673 8.666 0.007 RESID 97 (E): N 120.049 120.049 119.650 0.399 RESID 97 (E): HA 4.146 4.146 4.118 0.028 RESID 97 (E): C 178.947 178.947 178.837 0.110 RESID 97 (E): CA 58.941 58.941 59.104 -0.163 RESID 97 (E): CB 29.744 29.744 29.000 0.744 RESID 97 (E): H 8.125 8.125 8.525 -0.400 RESID 98 (T): N 118.623 118.623 116.520 2.103 RESID 98 (T): HA 3.805 3.805 4.075 -0.270 RESID 98 (T): C 175.676 175.676 176.904 -1.228 RESID 98 (T): CA 70.162 70.162 67.178 2.984 RESID 98 (T): CB 69.317 69.317 68.614 0.703 RESID 98 (T): H 8.038 8.038 7.668 0.370 RESID 99 (V): N 120.683 120.683 121.002 -0.319 RESID 99 (V): HA 3.541 3.541 3.751 -0.210 RESID 99 (V): C 177.456 177.456 177.735 -0.279 RESID 99 (V): CA 67.924 67.924 66.715 1.209 RESID 99 (V): CB 31.566 31.566 31.363 0.203 RESID 99 (V): H 8.724 8.724 8.453 0.271 RESID 100 (E): N 120.914 120.914 120.391 0.523 RESID 100 (E): HA 4.014 4.014 4.039 -0.025 RESID 100 (E): C 179.857 179.857 179.254 0.603 RESID 100 (E): CA 60.220 60.220 60.046 0.174 RESID 100 (E): CB 29.208 29.208 29.519 -0.311 RESID 100 (E): H 8.324 8.324 8.264 0.060 RESID 101 (R): N 118.451 118.451 118.187 0.264 RESID 101 (R): HA 3.873 3.873 4.117 -0.244 RESID 101 (R): C 178.078 178.078 178.275 -0.197 RESID 101 (R): CA 59.978 59.978 59.205 0.773 RESID 101 (R): CB 29.946 29.946 29.801 0.145 RESID 101 (R): H 8.197 8.197 8.639 -0.442 RESID 102 (Y): N 119.888 119.888 123.992 -4.104 RESID 102 (Y): HA 4.475 4.475 4.458 0.017 RESID 102 (Y): C 180.056 180.056 178.235 1.821 RESID 102 (Y): CA 61.526 61.526 60.988 0.538 RESID 102 (Y): CB 37.516 37.516 38.405 -0.889 RESID 102 (Y): H 8.180 8.180 8.159 0.021 RESID 103 (L): N 122.091 122.091 118.449 3.642 RESID 103 (L): HA 3.831 3.831 3.646 0.185 RESID 103 (L): C 178.973 178.973 178.129 0.844 RESID 103 (L): CA 57.425 57.425 57.246 0.179 RESID 103 (L): CB 41.622 41.622 41.333 0.289 RESID 103 (L): H 9.050 9.050 8.218 0.832 RESID 104 (R): N 116.388 116.388 119.023 -2.635 RESID 104 (R): HA 4.376 4.376 4.338 0.038 RESID 104 (R): C 176.877 176.877 177.242 -0.365 RESID 104 (R): CA 56.572 56.572 56.253 0.319 RESID 104 (R): CB 30.478 30.478 30.783 -0.305 RESID 104 (R): H 7.888 7.888 7.849 0.039 RESID 105 (G): N 107.432 107.432 108.770 -1.338 RESID 105 (G): C 174.796 174.796 174.382 0.414 RESID 105 (G): CA 45.332 45.332 44.872 0.460 RESID 105 (G): H 7.688 7.688 7.971 -0.283 RESID 106 (D): N 121.505 121.505 121.026 0.479 RESID 106 (D): HA 4.381 4.381 4.655 -0.274 RESID 106 (D): C 175.595 175.595 176.314 -0.719 RESID 106 (D): CA 55.037 55.037 54.796 0.241 RESID 106 (D): CB 40.571 40.571 42.220 -1.649 RESID 106 (D): H 7.878 7.878 8.122 -0.244 RESID 107 (E): N 119.581 119.581 119.396 0.185 RESID 107 (E): HA 4.382 4.382 4.451 -0.069 RESID 107 (E): C 177.123 177.123 175.598 1.525 RESID 107 (E): CA 56.475 56.475 56.800 -0.325 RESID 107 (E): CB 30.522 30.522 30.470 0.052 RESID 107 (E): H 8.394 8.394 8.351 0.043 RESID 108 (F): N 126.975 126.975 122.885 4.090 RESID 108 (F): HA 4.622 4.622 4.912 -0.290 RESID 108 (F): C 176.186 176.186 175.546 0.640 RESID 108 (F): CA 57.230 57.230 57.008 0.222 RESID 108 (F): CB 40.244 40.244 40.300 -0.056 RESID 108 (F): H 9.373 9.373 8.747 0.626 RESID 109 (S): N 121.198 121.198 118.874 2.324 RESID 109 (S): HA 4.582 4.582 4.768 -0.186 RESID 109 (S): C 175.060 175.060 173.120 1.940 RESID 109 (S): CA 58.928 58.928 57.777 1.151 RESID 109 (S): CB 64.213 64.213 64.683 -0.470 RESID 109 (S): H 8.694 8.694 8.531 0.163 RESID 110 (F): N 121.734 121.734 119.511 2.223 RESID 110 (F): HA 4.187 4.187 4.600 -0.413 RESID 110 (F): C 172.930 172.930 173.511 -0.581 RESID 110 (F): CA 57.749 57.749 55.492 2.257 RESID 110 (F): CB 38.497 38.497 39.818 -1.321 RESID 110 (F): H 8.965 8.965 8.409 0.556 RESID 111 (P): HA 3.349 3.349 3.492 -0.143 RESID 111 (P): CA 61.072 61.072 61.131 -0.059 RESID 112 (P): HA 4.318 4.318 4.184 0.134 RESID 112 (P): C 177.703 177.703 177.689 0.014 RESID 112 (P): CA 63.589 63.589 63.618 -0.029 RESID 112 (P): CB 31.758 31.758 31.673 0.085 RESID 113 (G): N 110.960 110.960 109.465 1.495 RESID 113 (G): C 174.074 174.074 174.408 -0.334 RESID 113 (G): CA 45.160 45.160 44.968 0.193 RESID 113 (G): H 8.682 8.682 8.618 0.064 RESID 114 (F): N 120.992 120.992 121.814 -0.822 RESID 114 (F): HA 4.310 4.310 4.456 -0.146 RESID 114 (F): C 174.567 174.567 176.392 -1.825 RESID 114 (F): CA 59.324 59.324 59.176 0.148 RESID 114 (F): CB 40.149 40.149 39.928 0.221 RESID 114 (F): H 7.771 7.771 7.988 -0.217 N HA C CA CB H RESID 43 (M): 1.860 -0.051 0.027 0.360 -0.539 0.296 RESID 44 (G): -0.287 ----- -1.390 0.433 ----- 0.259 RESID 45 (P): ----- -0.055 1.615 0.509 -0.231 ----- RESID 46 (Q): 1.819 -0.613 2.133 1.192 -1.885 -0.098 RESID 47 (G): 1.342 ----- 0.355 0.539 ----- 0.172 RESID 48 (S): -3.458 0.015 1.205 -0.045 0.892 0.059 RESID 49 (T): -2.194 0.062 0.624 0.242 0.494 0.295 RESID 50 (Q): -3.240 -0.288 2.056 1.446 -1.264 -0.156 RESID 51 (N): 1.339 -0.109 1.067 0.774 -0.547 0.216 RESID 52 (A): 0.210 -0.221 1.465 0.457 0.989 -0.270 RESID 53 (L): -2.446 -0.390 0.113 0.915 -2.468 -0.095 RESID 54 (R): 1.761 -0.067 0.144 -0.828 -0.017 -0.289 RESID 55 (R): 2.547 0.065 0.407 -0.273 0.207 0.541 RESID 56 (T): 3.178 -0.130 0.662 0.095 0.643 -0.072 RESID 57 (G): -1.113 ----- 0.281 -0.260 ----- 0.075 RESID 58 (R): 0.834 0.020 1.999 1.046 0.381 0.468 RESID 59 (V): -0.367 -0.201 1.151 -0.085 0.821 -0.161 RESID 60 (N): -1.328 -0.387 0.351 0.879 -2.088 0.037 RESID 61 (G): 2.134 ----- 0.815 0.628 ----- -0.234 RESID 62 (G): 0.176 ----- 0.399 0.202 ----- 0.115 RESID 63 (H): 1.226 -0.261 -0.382 1.050 -1.032 -0.030 RESID 64 (P): ----- -0.041 0.182 0.027 -0.024 ----- RESID 65 (V): 4.282 -0.387 1.169 2.822 -0.033 0.307 RESID 66 (T): 2.084 0.030 0.705 -0.867 0.095 -0.309 RESID 67 (T): -0.544 0.033 -0.174 -0.105 -0.172 0.377 RESID 68 (Q): 0.746 -0.138 0.784 1.110 0.010 -0.503 RESID 69 (M): 1.748 -0.246 -0.744 0.856 2.845 -0.210 RESID 70 (V): -1.383 -0.163 0.252 -1.019 0.655 -0.088 RESID 71 (E): 0.211 0.056 0.005 -0.207 0.796 0.295 RESID 72 (T): -1.178 -0.055 0.183 0.103 0.143 0.185 RESID 73 (V): -1.440 -0.148 -0.656 -0.312 -0.026 -0.248 RESID 74 (Q): 1.115 -0.166 -0.680 0.147 0.956 0.496 RESID 75 (N): -4.188 -0.062 -1.498 -0.332 0.359 -0.724 RESID 76 (L): 1.117 -0.089 -1.469 -0.652 1.052 -0.518 RESID 77 (A): 3.176 -0.082 -1.105 -0.361 -0.813 0.090 RESID 78 (P): ----- 0.006 0.824 0.984 0.561 ----- RESID 79 (N): -4.906 0.120 0.264 -0.171 -1.392 -0.291 RESID 80 (L): -0.780 0.087 0.114 -0.095 -0.344 -0.269 RESID 81 (H): 2.728 -0.003 1.716 0.590 0.461 0.951 RESID 82 (P): ----- -0.304 0.353 1.001 -0.208 ----- RESID 83 (E): 1.414 0.215 2.796 0.283 -0.127 3.803 RESID 84 (Q): -2.690 0.209 1.411 0.262 2.183 0.014 RESID 85 (I): 0.041 -0.264 -0.479 1.083 0.250 -0.031 RESID 86 (R): 0.187 -0.155 -1.271 1.310 0.532 1.239 RESID 87 (Y): -3.886 0.111 -0.632 0.028 0.103 -0.114 RESID 88 (S): -5.458 0.215 0.924 -0.836 0.080 -0.916 RESID 89 (L): -3.465 0.103 0.388 -0.648 1.646 -0.376 RESID 90 (E): 0.824 -0.091 -1.594 -0.451 0.673 0.520 RESID 91 (N): -0.831 0.178 0.258 -0.127 1.824 -0.409 RESID 92 (T): 0.873 0.008 0.579 -0.588 -0.129 1.175 RESID 93 (G): 0.916 ----- 0.455 0.719 ----- 0.443 RESID 94 (S): -3.662 0.020 -0.608 -1.011 -1.745 0.732 RESID 95 (V): 2.488 -0.223 -0.494 -0.383 0.525 0.097 RESID 96 (E): -1.106 -0.148 0.535 1.026 0.383 0.007 RESID 97 (E): 0.399 0.028 0.110 -0.163 0.744 -0.400 RESID 98 (T): 2.103 -0.270 -1.228 2.984 0.703 0.370 RESID 99 (V): -0.319 -0.210 -0.279 1.209 0.203 0.271 RESID 100 (E): 0.523 -0.025 0.603 0.174 -0.311 0.060 RESID 101 (R): 0.264 -0.244 -0.197 0.773 0.145 -0.442 RESID 102 (Y): -4.104 0.017 1.821 0.538 -0.889 0.021 RESID 103 (L): 3.642 0.185 0.844 0.179 0.289 0.832 RESID 104 (R): -2.635 0.038 -0.365 0.319 -0.305 0.039 RESID 105 (G): -1.338 ----- 0.414 0.460 ----- -0.283 RESID 106 (D): 0.479 -0.274 -0.719 0.241 -1.649 -0.244 RESID 107 (E): 0.185 -0.069 1.525 -0.325 0.052 0.043 RESID 108 (F): 4.090 -0.290 0.640 0.222 -0.056 0.626 RESID 109 (S): 2.324 -0.186 1.940 1.151 -0.470 0.163 RESID 110 (F): 2.223 -0.413 -0.581 2.257 -1.321 0.556 RESID 111 (P): ----- -0.143 ----- -0.059 ----- ----- RESID 112 (P): ----- 0.134 0.014 -0.029 0.085 ----- RESID 113 (G): 1.495 ----- -0.334 0.193 ----- 0.064 RESID 114 (F): -0.822 -0.146 -1.825 0.148 0.221 -0.217 DATA CS_STAT_INFO N RMS: 2.242 ppm Count: 66 Average Difference: -0.014 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 81 Average Difference: 0.090 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 72 Average Difference: -0.275 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 73 Average Difference: -0.323 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 64 Average Difference: -0.040 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 66 Average Difference: -0.126 +/- 0.617 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.599 -0.242 RESID 42 (A): C 177.825 177.825 178.025 -0.200 RESID 42 (A): CA 52.674 52.674 51.604 1.070 RESID 42 (A): CB 19.452 19.452 18.901 0.551 RESID 43 (M): N 119.667 119.667 120.478 -0.811 RESID 43 (M): HA 4.549 4.549 4.257 0.292 RESID 43 (M): C 176.478 176.478 177.332 -0.854 RESID 43 (M): CA 55.344 55.344 55.262 0.082 RESID 43 (M): CB 33.129 33.129 32.550 0.579 RESID 43 (M): H 8.507 8.507 7.981 0.526 RESID 44 (G): N 110.244 110.244 109.944 0.300 RESID 44 (G): C 172.009 172.009 173.261 -1.252 RESID 44 (G): CA 44.642 44.642 44.602 0.040 RESID 44 (G): H 8.251 8.251 8.424 -0.173 RESID 45 (P): HA 4.433 4.433 4.540 -0.107 RESID 45 (P): C 177.510 177.510 176.836 0.674 RESID 45 (P): CA 63.405 63.405 62.450 0.955 RESID 45 (P): CB 32.106 32.106 32.560 -0.454 RESID 46 (Q): N 120.607 120.607 117.650 2.957 RESID 46 (Q): HA 4.346 4.346 4.402 -0.056 RESID 46 (Q): C 176.687 176.687 176.123 0.564 RESID 46 (Q): CA 56.056 56.056 55.812 0.244 RESID 46 (Q): CB 29.423 29.423 29.210 0.213 RESID 46 (Q): H 8.628 8.628 8.279 0.349 RESID 47 (G): N 110.011 110.011 106.811 3.200 RESID 47 (G): C 174.308 174.308 174.212 0.096 RESID 47 (G): CA 45.434 45.434 45.727 -0.293 RESID 47 (G): H 8.411 8.411 8.738 -0.327 RESID 48 (S): N 115.646 115.646 114.674 0.972 RESID 48 (S): HA 4.542 4.542 4.870 -0.328 RESID 48 (S): C 175.288 175.288 173.146 2.142 RESID 48 (S): CA 58.437 58.437 57.737 0.700 RESID 48 (S): CB 63.965 63.965 64.248 -0.283 RESID 48 (S): H 8.284 8.284 7.915 0.369 RESID 49 (T): N 115.928 115.928 114.945 0.983 RESID 49 (T): HA 4.343 4.343 4.579 -0.236 RESID 49 (T): C 174.948 174.948 173.908 1.040 RESID 49 (T): CA 62.294 62.294 61.545 0.748 RESID 49 (T): CB 69.614 69.614 69.567 0.047 RESID 49 (T): H 8.282 8.282 7.901 0.381 RESID 50 (Q): N 122.155 122.155 121.730 0.425 RESID 50 (Q): HA 4.387 4.387 4.463 -0.076 RESID 50 (Q): C 176.071 176.071 174.765 1.306 RESID 50 (Q): CA 56.390 56.390 55.675 0.715 RESID 50 (Q): CB 29.226 29.226 28.863 0.363 RESID 50 (Q): H 8.401 8.401 8.565 -0.164 RESID 51 (N): N 119.604 119.604 120.524 -0.920 RESID 51 (N): HA 4.638 4.638 4.930 -0.292 RESID 51 (N): C 175.275 175.275 174.294 0.981 RESID 51 (N): CA 53.650 53.650 53.134 0.516 RESID 51 (N): CB 38.857 38.857 39.457 -0.600 RESID 51 (N): H 8.395 8.395 8.500 -0.105 RESID 52 (A): N 124.054 124.054 123.889 0.165 RESID 52 (A): HA 4.262 4.262 4.613 -0.351 RESID 52 (A): C 177.915 177.915 176.939 0.976 RESID 52 (A): CA 53.091 53.091 51.787 1.304 RESID 52 (A): CB 19.174 19.174 20.220 -1.046 RESID 52 (A): H 8.227 8.227 8.221 0.006 RESID 53 (L): N 120.325 120.325 117.267 3.058 RESID 53 (L): HA 4.292 4.292 4.784 -0.492 RESID 53 (L): C 177.531 177.531 176.578 0.953 RESID 53 (L): CA 55.443 55.443 55.179 0.264 RESID 53 (L): CB 42.207 42.207 42.727 -0.520 RESID 53 (L): H 8.097 8.097 8.380 -0.283 RESID 54 (R): N 121.409 121.409 122.012 -0.603 RESID 54 (R): HA 4.333 4.333 4.657 -0.324 RESID 54 (R): C 176.332 176.332 175.059 1.273 RESID 54 (R): CA 56.187 56.187 55.963 0.224 RESID 54 (R): CB 30.736 30.736 31.922 -1.186 RESID 54 (R): H 8.155 8.155 7.963 0.192 RESID 55 (R): N 122.380 122.380 125.323 -2.943 RESID 55 (R): HA 4.418 4.418 4.757 -0.339 RESID 55 (R): C 176.563 176.563 174.599 1.964 RESID 55 (R): CA 56.289 56.289 54.797 1.492 RESID 55 (R): CB 30.838 30.838 31.414 -0.576 RESID 55 (R): H 8.389 8.389 8.467 -0.078 RESID 56 (T): N 114.693 114.693 112.427 2.266 RESID 56 (T): HA 4.372 4.372 4.442 -0.070 RESID 56 (T): C 175.062 175.062 175.147 -0.085 RESID 56 (T): CA 61.926 61.926 61.702 0.224 RESID 56 (T): CB 70.016 70.016 68.886 1.130 RESID 56 (T): H 8.204 8.204 8.045 0.159 RESID 57 (G): N 111.042 111.042 113.886 -2.844 RESID 57 (G): C 173.868 173.868 174.731 -0.863 RESID 57 (G): CA 45.291 45.291 44.816 0.475 RESID 57 (G): H 8.424 8.424 8.519 -0.095 RESID 58 (R): N 120.824 120.824 122.339 -1.515 RESID 58 (R): HA 4.386 4.386 4.161 0.225 RESID 58 (R): C 176.522 176.522 176.291 0.231 RESID 58 (R): CA 56.111 56.111 55.735 0.376 RESID 58 (R): CB 31.074 31.074 30.811 0.263 RESID 58 (R): H 8.232 8.232 8.080 0.152 RESID 59 (V): N 121.437 121.437 122.682 -1.245 RESID 59 (V): HA 4.120 4.120 3.933 0.187 RESID 59 (V): C 176.022 176.022 175.315 0.707 RESID 59 (V): CA 62.413 62.413 62.761 -0.348 RESID 59 (V): CB 32.815 32.815 32.885 -0.070 RESID 59 (V): H 8.307 8.307 8.483 -0.176 RESID 60 (N): N 122.487 122.487 118.864 3.623 RESID 60 (N): HA 4.737 4.737 5.119 -0.382 RESID 60 (N): C 175.521 175.521 174.137 1.384 RESID 60 (N): CA 53.375 53.375 53.012 0.363 RESID 60 (N): CB 39.098 39.098 41.017 -1.919 RESID 60 (N): H 8.593 8.593 8.819 -0.226 RESID 61 (G): N 109.681 109.681 107.426 2.255 RESID 61 (G): C 174.361 174.361 173.411 0.950 RESID 61 (G): CA 45.499 45.499 46.013 -0.514 RESID 61 (G): H 8.407 8.407 8.546 -0.139 RESID 62 (G): N 108.197 108.197 108.676 -0.479 RESID 62 (G): C 173.866 173.866 173.259 0.607 RESID 62 (G): CA 45.112 45.112 44.451 0.661 RESID 62 (G): H 8.209 8.209 7.947 0.262 RESID 63 (H): N 121.370 121.370 118.421 2.949 RESID 63 (H): HA 4.799 4.799 4.864 -0.065 RESID 63 (H): C 173.562 173.562 173.705 -0.143 RESID 63 (H): CA 54.846 54.846 53.941 0.905 RESID 63 (H): CB 30.172 30.172 31.715 -1.543 RESID 63 (H): H 8.587 8.587 8.388 0.199 RESID 64 (P): HA 4.461 4.461 4.587 -0.126 RESID 64 (P): C 176.406 176.406 176.445 -0.039 RESID 64 (P): CA 63.088 63.088 63.066 0.022 RESID 64 (P): CB 32.003 32.003 31.954 0.049 RESID 65 (V): N 122.214 122.214 118.719 3.495 RESID 65 (V): HA 4.354 4.354 4.744 -0.390 RESID 65 (V): C 176.217 176.217 175.655 0.562 RESID 65 (V): CA 62.233 62.233 59.600 2.633 RESID 65 (V): CB 34.354 34.354 34.300 0.054 RESID 65 (V): H 8.436 8.436 8.181 0.255 RESID 66 (T): N 118.215 118.215 113.129 5.086 RESID 66 (T): HA 4.844 4.844 4.779 0.065 RESID 66 (T): C 175.632 175.632 175.069 0.563 RESID 66 (T): CA 59.250 59.250 60.019 -0.769 RESID 66 (T): CB 71.632 71.632 71.268 0.364 RESID 66 (T): H 7.765 7.765 7.997 -0.232 RESID 67 (T): N 116.809 116.809 116.720 0.089 RESID 67 (T): HA 3.846 3.846 3.943 -0.097 RESID 67 (T): C 176.323 176.323 176.470 -0.147 RESID 67 (T): CA 66.206 66.206 66.065 0.141 RESID 67 (T): CB 68.417 68.417 68.414 0.003 RESID 67 (T): H 8.901 8.901 8.473 0.428 RESID 68 (Q): N 120.255 120.255 120.025 0.230 RESID 68 (Q): HA 4.083 4.083 4.178 -0.095 RESID 68 (Q): C 179.056 179.056 178.143 0.913 RESID 68 (Q): CA 59.654 59.654 58.669 0.985 RESID 68 (Q): CB 27.931 27.931 27.741 0.191 RESID 68 (Q): H 8.290 8.290 8.911 -0.621 RESID 69 (M): N 120.434 120.434 119.350 1.084 RESID 69 (M): HA 3.918 3.918 4.149 -0.231 RESID 69 (M): C 177.390 177.390 178.098 -0.708 RESID 69 (M): CA 59.757 59.757 59.162 0.595 RESID 69 (M): CB 35.178 35.178 32.201 2.977 RESID 69 (M): H 7.718 7.718 7.616 0.102 RESID 70 (V): N 118.137 118.137 119.246 -1.109 RESID 70 (V): HA 3.334 3.334 3.534 -0.200 RESID 70 (V): C 177.985 177.985 177.911 0.074 RESID 70 (V): CA 66.374 66.374 67.242 -0.868 RESID 70 (V): CB 31.689 31.689 31.013 0.676 RESID 70 (V): H 7.322 7.322 7.536 -0.214 RESID 71 (E): N 118.717 118.717 118.412 0.305 RESID 71 (E): HA 3.932 3.932 3.871 0.061 RESID 71 (E): C 178.984 178.984 179.107 -0.123 RESID 71 (E): CA 59.328 59.328 59.550 -0.222 RESID 71 (E): CB 29.582 29.582 28.771 0.811 RESID 71 (E): H 8.446 8.446 8.139 0.307 RESID 72 (T): N 116.413 116.413 117.870 -1.457 RESID 72 (T): HA 3.885 3.885 3.893 -0.008 RESID 72 (T): C 176.837 176.837 176.781 0.056 RESID 72 (T): CA 66.924 66.924 66.683 0.241 RESID 72 (T): CB 68.594 68.594 68.686 -0.092 RESID 72 (T): H 8.055 8.055 7.924 0.131 RESID 73 (V): N 119.440 119.440 121.484 -2.044 RESID 73 (V): HA 3.361 3.361 3.431 -0.070 RESID 73 (V): C 177.119 177.119 177.595 -0.476 RESID 73 (V): CA 66.473 66.473 66.839 -0.366 RESID 73 (V): CB 30.913 30.913 31.367 -0.454 RESID 73 (V): H 7.521 7.521 7.725 -0.204 RESID 74 (Q): N 120.105 120.105 119.208 0.897 RESID 74 (Q): HA 3.641 3.641 3.914 -0.273 RESID 74 (Q): C 177.761 177.761 178.028 -0.267 RESID 74 (Q): CA 58.724 58.724 58.647 0.077 RESID 74 (Q): CB 29.297 29.297 28.195 1.102 RESID 74 (Q): H 8.884 8.884 8.581 0.303 RESID 75 (N): N 113.460 113.460 117.546 -4.086 RESID 75 (N): HA 4.362 4.362 4.450 -0.088 RESID 75 (N): C 176.122 176.122 177.610 -1.488 RESID 75 (N): CA 55.491 55.491 55.855 -0.364 RESID 75 (N): CB 38.972 38.972 38.689 0.283 RESID 75 (N): H 7.472 7.472 8.138 -0.666 RESID 76 (L): N 118.225 118.225 118.208 0.017 RESID 76 (L): HA 4.307 4.307 4.194 0.113 RESID 76 (L): C 175.358 175.358 176.321 -0.963 RESID 76 (L): CA 55.378 55.378 56.914 -1.536 RESID 76 (L): CB 43.436 43.436 42.516 0.920 RESID 76 (L): H 7.130 7.130 7.647 -0.517 RESID 77 (A): N 122.753 122.753 118.208 4.545 RESID 77 (A): HA 4.446 4.446 4.357 0.089 RESID 77 (A): C 173.976 173.976 174.814 -0.838 RESID 77 (A): CA 49.422 49.422 48.606 0.816 RESID 77 (A): CB 17.383 17.383 18.608 -1.225 RESID 77 (A): H 7.784 7.784 7.927 -0.143 RESID 78 (P): HA 4.386 4.386 4.436 -0.050 RESID 78 (P): C 177.311 177.311 176.552 0.759 RESID 78 (P): CA 64.598 64.598 63.432 1.166 RESID 78 (P): CB 32.141 32.141 31.712 0.428 RESID 79 (N): N 111.571 111.571 116.436 -4.865 RESID 79 (N): HA 4.754 4.754 4.692 0.062 RESID 79 (N): C 175.765 175.765 174.845 0.920 RESID 79 (N): CA 53.162 53.162 53.216 -0.054 RESID 79 (N): CB 37.882 37.882 39.238 -1.356 RESID 79 (N): H 7.868 7.868 8.455 -0.587 RESID 80 (L): N 119.219 119.219 119.321 -0.102 RESID 80 (L): HA 4.368 4.368 4.498 -0.130 RESID 80 (L): C 175.715 175.715 175.046 0.669 RESID 80 (L): CA 53.849 53.849 53.353 0.495 RESID 80 (L): CB 43.172 43.172 44.943 -1.771 RESID 80 (L): H 7.176 7.176 7.239 -0.063 RESID 81 (H): N 123.894 123.894 120.845 3.049 RESID 81 (H): HA 4.742 4.742 4.848 -0.106 RESID 81 (H): C 176.185 176.185 174.379 1.806 RESID 81 (H): CA 55.492 55.492 54.928 0.564 RESID 81 (H): CB 33.176 33.176 32.910 0.266 RESID 81 (H): H 9.023 9.023 8.269 0.754 RESID 82 (P): HA 4.013 4.013 4.212 -0.199 RESID 82 (P): C 178.774 178.774 178.331 0.443 RESID 82 (P): CA 66.395 66.395 65.288 1.107 RESID 82 (P): CB 32.035 32.035 32.035 0.000 RESID 83 (E): N 120.128 120.128 119.258 0.870 RESID 83 (E): HA 4.410 4.410 4.185 0.225 RESID 83 (E): C 181.651 181.651 178.582 3.069 RESID 83 (E): CA 59.229 59.229 59.151 0.078 RESID 83 (E): CB 29.296 29.296 29.402 -0.106 RESID 83 (E): H 11.938 11.938 8.446 3.492 RESID 84 (Q): N 117.052 117.052 119.527 -2.475 RESID 84 (Q): HA 3.981 3.981 3.875 0.106 RESID 84 (Q): C 179.958 179.958 178.746 1.212 RESID 84 (Q): CA 58.950 58.950 58.586 0.364 RESID 84 (Q): CB 30.670 30.670 28.437 2.233 RESID 84 (Q): H 7.467 7.467 7.555 -0.088 RESID 85 (I): N 120.448 120.448 120.323 0.125 RESID 85 (I): HA 3.333 3.333 3.671 -0.338 RESID 85 (I): C 176.960 176.960 177.533 -0.573 RESID 85 (I): CA 66.528 66.528 65.438 1.090 RESID 85 (I): CB 37.812 37.812 37.592 0.221 RESID 85 (I): H 7.750 7.750 7.687 0.063 RESID 86 (R): N 119.593 119.593 119.670 -0.077 RESID 86 (R): HA 3.723 3.723 3.884 -0.161 RESID 86 (R): C 177.115 177.115 178.456 -1.341 RESID 86 (R): CA 60.819 60.819 59.522 1.297 RESID 86 (R): CB 30.226 30.226 29.733 0.493 RESID 86 (R): H 8.868 8.868 7.629 1.239 RESID 87 (Y): N 116.869 116.869 120.362 -3.493 RESID 87 (Y): HA 4.500 4.500 4.619 -0.119 RESID 87 (Y): C 177.597 177.597 178.196 -0.599 RESID 87 (Y): CA 60.123 60.123 59.925 0.198 RESID 87 (Y): CB 38.435 38.435 37.956 0.479 RESID 87 (Y): H 7.684 7.684 8.063 -0.379 RESID 88 (S): N 110.655 110.655 115.888 -5.233 RESID 88 (S): HA 4.155 4.155 3.853 0.302 RESID 88 (S): C 177.666 177.666 176.486 1.180 RESID 88 (S): CA 61.207 61.207 61.662 -0.455 RESID 88 (S): CB 62.880 62.880 62.835 0.045 RESID 88 (S): H 7.510 7.510 8.341 -0.831 RESID 89 (L): N 119.356 119.356 121.897 -2.541 RESID 89 (L): HA 4.193 4.193 4.090 0.103 RESID 89 (L): C 180.057 180.057 179.883 0.174 RESID 89 (L): CA 57.377 57.377 57.922 -0.546 RESID 89 (L): CB 43.345 43.345 41.699 1.646 RESID 89 (L): H 8.522 8.522 8.773 -0.251 RESID 90 (E): N 120.190 120.190 119.507 0.683 RESID 90 (E): HA 4.116 4.116 4.250 -0.134 RESID 90 (E): C 177.812 177.812 179.361 -1.549 RESID 90 (E): CA 59.042 59.042 59.461 -0.419 RESID 90 (E): CB 29.992 29.992 29.463 0.529 RESID 90 (E): H 8.511 8.511 8.013 0.498 RESID 91 (N): N 115.736 115.736 117.369 -1.633 RESID 91 (N): HA 4.686 4.686 4.561 0.125 RESID 91 (N): C 177.109 177.109 177.425 -0.316 RESID 91 (N): CA 55.690 55.690 55.885 -0.195 RESID 91 (N): CB 40.486 40.486 38.742 1.744 RESID 91 (N): H 7.465 7.465 7.825 -0.360 RESID 92 (T): N 110.330 110.330 110.182 0.148 RESID 92 (T): HA 4.142 4.142 4.064 0.078 RESID 92 (T): C 176.599 176.599 176.213 0.386 RESID 92 (T): CA 62.581 62.581 63.964 -1.383 RESID 92 (T): CB 70.198 70.198 69.909 0.289 RESID 92 (T): H 9.251 9.251 8.184 1.067 RESID 93 (G): N 112.211 112.211 110.442 1.769 RESID 93 (G): C 174.132 174.132 173.599 0.533 RESID 93 (G): CA 45.671 45.671 44.788 0.883 RESID 93 (G): H 8.682 8.682 8.119 0.563 RESID 94 (S): N 111.808 111.808 115.053 -3.245 RESID 94 (S): HA 4.784 4.784 4.758 0.026 RESID 94 (S): C 173.862 173.862 174.588 -0.726 RESID 94 (S): CA 56.221 56.221 56.952 -0.730 RESID 94 (S): CB 64.454 64.454 65.935 -1.481 RESID 94 (S): H 8.058 8.058 7.278 0.780 RESID 95 (V): N 129.818 129.818 126.819 2.999 RESID 95 (V): HA 3.357 3.357 3.595 -0.238 RESID 95 (V): C 176.909 176.909 177.607 -0.698 RESID 95 (V): CA 66.806 66.806 67.212 -0.406 RESID 95 (V): CB 32.319 32.319 31.788 0.531 RESID 95 (V): H 8.983 8.983 8.957 0.026 RESID 96 (E): N 117.745 117.745 119.576 -1.831 RESID 96 (E): HA 3.824 3.824 3.929 -0.105 RESID 96 (E): C 179.126 179.126 178.381 0.745 RESID 96 (E): CA 60.825 60.825 59.734 1.091 RESID 96 (E): CB 29.009 29.009 28.445 0.564 RESID 96 (E): H 8.673 8.673 8.713 -0.040 RESID 97 (E): N 120.049 120.049 118.919 1.130 RESID 97 (E): HA 4.146 4.146 4.140 0.006 RESID 97 (E): C 178.947 178.947 178.837 0.110 RESID 97 (E): CA 58.941 58.941 59.074 -0.133 RESID 97 (E): CB 29.744 29.744 28.941 0.803 RESID 97 (E): H 8.125 8.125 8.682 -0.557 RESID 98 (T): N 118.623 118.623 116.960 1.663 RESID 98 (T): HA 3.805 3.805 4.105 -0.300 RESID 98 (T): C 175.676 175.676 176.760 -1.084 RESID 98 (T): CA 70.162 70.162 67.374 2.789 RESID 98 (T): CB 69.317 69.317 68.636 0.681 RESID 98 (T): H 8.038 8.038 7.518 0.520 RESID 99 (V): N 120.683 120.683 121.754 -1.071 RESID 99 (V): HA 3.541 3.541 3.696 -0.155 RESID 99 (V): C 177.456 177.456 177.452 0.004 RESID 99 (V): CA 67.924 67.924 67.129 0.795 RESID 99 (V): CB 31.566 31.566 31.507 0.059 RESID 99 (V): H 8.724 8.724 8.368 0.356 RESID 100 (E): N 120.914 120.914 119.154 1.760 RESID 100 (E): HA 4.014 4.014 4.133 -0.119 RESID 100 (E): C 179.857 179.857 178.881 0.976 RESID 100 (E): CA 60.220 60.220 59.184 1.036 RESID 100 (E): CB 29.208 29.208 29.143 0.065 RESID 100 (E): H 8.324 8.324 8.397 -0.073 RESID 101 (R): N 118.451 118.451 117.779 0.672 RESID 101 (R): HA 3.873 3.873 4.182 -0.309 RESID 101 (R): C 178.078 178.078 178.254 -0.176 RESID 101 (R): CA 59.978 59.978 58.798 1.180 RESID 101 (R): CB 29.946 29.946 29.995 -0.049 RESID 101 (R): H 8.197 8.197 8.071 0.126 RESID 102 (Y): N 119.888 119.888 123.843 -3.955 RESID 102 (Y): HA 4.475 4.475 4.365 0.110 RESID 102 (Y): C 180.056 180.056 177.984 2.072 RESID 102 (Y): CA 61.526 61.526 61.279 0.247 RESID 102 (Y): CB 37.516 37.516 38.477 -0.961 RESID 102 (Y): H 8.180 8.180 8.231 -0.051 RESID 103 (L): N 122.091 122.091 117.993 4.098 RESID 103 (L): HA 3.831 3.831 3.675 0.156 RESID 103 (L): C 178.973 178.973 177.771 1.202 RESID 103 (L): CA 57.425 57.425 57.173 0.252 RESID 103 (L): CB 41.622 41.622 41.284 0.338 RESID 103 (L): H 9.050 9.050 8.172 0.878 RESID 104 (R): N 116.388 116.388 119.800 -3.412 RESID 104 (R): HA 4.376 4.376 4.342 0.034 RESID 104 (R): C 176.877 176.877 177.199 -0.322 RESID 104 (R): CA 56.572 56.572 56.058 0.514 RESID 104 (R): CB 30.478 30.478 30.910 -0.432 RESID 104 (R): H 7.888 7.888 7.687 0.201 RESID 105 (G): N 107.432 107.432 109.531 -2.099 RESID 105 (G): C 174.796 174.796 174.242 0.554 RESID 105 (G): CA 45.332 45.332 45.000 0.332 RESID 105 (G): H 7.688 7.688 7.912 -0.224 RESID 106 (D): N 121.505 121.505 120.498 1.007 RESID 106 (D): HA 4.381 4.381 4.663 -0.282 RESID 106 (D): C 175.595 175.595 176.685 -1.090 RESID 106 (D): CA 55.037 55.037 53.470 1.567 RESID 106 (D): CB 40.571 40.571 42.422 -1.851 RESID 106 (D): H 7.878 7.878 7.909 -0.031 RESID 107 (E): N 119.581 119.581 119.463 0.118 RESID 107 (E): HA 4.382 4.382 4.441 -0.059 RESID 107 (E): C 177.123 177.123 175.571 1.552 RESID 107 (E): CA 56.475 56.475 56.628 -0.153 RESID 107 (E): CB 30.522 30.522 30.201 0.321 RESID 107 (E): H 8.394 8.394 8.517 -0.123 RESID 108 (F): N 126.975 126.975 122.825 4.150 RESID 108 (F): HA 4.622 4.622 4.761 -0.139 RESID 108 (F): C 176.186 176.186 174.980 1.206 RESID 108 (F): CA 57.230 57.230 57.354 -0.124 RESID 108 (F): CB 40.244 40.244 40.583 -0.339 RESID 108 (F): H 9.373 9.373 8.766 0.607 RESID 109 (S): N 121.198 121.198 118.989 2.209 RESID 109 (S): HA 4.582 4.582 4.805 -0.223 RESID 109 (S): C 175.060 175.060 173.342 1.718 RESID 109 (S): CA 58.928 58.928 57.636 1.292 RESID 109 (S): CB 64.213 64.213 64.799 -0.586 RESID 109 (S): H 8.694 8.694 8.591 0.103 RESID 110 (F): N 121.734 121.734 119.549 2.185 RESID 110 (F): HA 4.187 4.187 4.514 -0.327 RESID 110 (F): C 172.930 172.930 173.888 -0.958 RESID 110 (F): CA 57.749 57.749 55.592 2.157 RESID 110 (F): CB 38.497 38.497 39.552 -1.055 RESID 110 (F): H 8.965 8.965 8.448 0.517 RESID 111 (P): HA 3.349 3.349 3.400 -0.051 RESID 111 (P): CA 61.072 61.072 61.081 -0.009 RESID 112 (P): HA 4.318 4.318 4.295 0.023 RESID 112 (P): C 177.703 177.703 177.959 -0.256 RESID 112 (P): CA 63.589 63.589 63.896 -0.307 RESID 112 (P): CB 31.758 31.758 31.214 0.544 RESID 113 (G): N 110.960 110.960 111.549 -0.589 RESID 113 (G): C 174.074 174.074 174.900 -0.826 RESID 113 (G): CA 45.160 45.160 45.054 0.106 RESID 113 (G): H 8.682 8.682 8.388 0.294 RESID 114 (F): N 120.992 120.992 120.651 0.341 RESID 114 (F): HA 4.310 4.310 4.337 -0.027 RESID 114 (F): C 174.567 174.567 176.237 -1.670 RESID 114 (F): CA 59.324 59.324 59.701 -0.377 RESID 114 (F): CB 40.149 40.149 39.840 0.309 RESID 114 (F): H 7.771 7.771 7.948 -0.177 N HA C CA CB H RESID 43 (M): -0.811 0.292 -0.854 0.082 0.579 0.526 RESID 44 (G): 0.300 ----- -1.252 0.040 ----- -0.173 RESID 45 (P): ----- -0.107 0.674 0.955 -0.454 ----- RESID 46 (Q): 2.957 -0.056 0.564 0.244 0.213 0.349 RESID 47 (G): 3.200 ----- 0.096 -0.293 ----- -0.327 RESID 48 (S): 0.972 -0.328 2.142 0.700 -0.283 0.369 RESID 49 (T): 0.983 -0.236 1.040 0.748 0.047 0.381 RESID 50 (Q): 0.425 -0.076 1.306 0.715 0.363 -0.164 RESID 51 (N): -0.920 -0.292 0.981 0.516 -0.600 -0.105 RESID 52 (A): 0.165 -0.351 0.976 1.304 -1.046 0.006 RESID 53 (L): 3.058 -0.492 0.953 0.264 -0.520 -0.283 RESID 54 (R): -0.603 -0.324 1.273 0.224 -1.186 0.192 RESID 55 (R): -2.943 -0.339 1.964 1.492 -0.576 -0.078 RESID 56 (T): 2.266 -0.070 -0.085 0.224 1.130 0.159 RESID 57 (G): -2.844 ----- -0.863 0.475 ----- -0.095 RESID 58 (R): -1.515 0.225 0.231 0.376 0.263 0.152 RESID 59 (V): -1.245 0.187 0.707 -0.348 -0.070 -0.176 RESID 60 (N): 3.623 -0.382 1.384 0.363 -1.919 -0.226 RESID 61 (G): 2.255 ----- 0.950 -0.514 ----- -0.139 RESID 62 (G): -0.479 ----- 0.607 0.661 ----- 0.262 RESID 63 (H): 2.949 -0.065 -0.143 0.905 -1.543 0.199 RESID 64 (P): ----- -0.126 -0.039 0.022 0.049 ----- RESID 65 (V): 3.495 -0.390 0.562 2.633 0.054 0.255 RESID 66 (T): 5.086 0.065 0.563 -0.769 0.364 -0.232 RESID 67 (T): 0.089 -0.097 -0.147 0.141 0.003 0.428 RESID 68 (Q): 0.230 -0.095 0.913 0.985 0.191 -0.621 RESID 69 (M): 1.084 -0.231 -0.708 0.595 2.977 0.102 RESID 70 (V): -1.109 -0.200 0.074 -0.868 0.676 -0.214 RESID 71 (E): 0.305 0.061 -0.123 -0.222 0.811 0.307 RESID 72 (T): -1.457 -0.008 0.056 0.241 -0.092 0.131 RESID 73 (V): -2.044 -0.070 -0.476 -0.366 -0.454 -0.204 RESID 74 (Q): 0.897 -0.273 -0.267 0.077 1.102 0.303 RESID 75 (N): -4.086 -0.088 -1.488 -0.364 0.283 -0.666 RESID 76 (L): 0.017 0.113 -0.963 -1.536 0.920 -0.517 RESID 77 (A): 4.545 0.089 -0.838 0.816 -1.225 -0.143 RESID 78 (P): ----- -0.050 0.759 1.166 0.428 ----- RESID 79 (N): -4.865 0.062 0.920 -0.054 -1.356 -0.587 RESID 80 (L): -0.102 -0.130 0.669 0.495 -1.771 -0.063 RESID 81 (H): 3.049 -0.106 1.806 0.564 0.266 0.754 RESID 82 (P): ----- -0.199 0.443 1.107 0.000 ----- RESID 83 (E): 0.870 0.225 3.069 0.078 -0.106 3.492 RESID 84 (Q): -2.475 0.106 1.212 0.364 2.233 -0.088 RESID 85 (I): 0.125 -0.338 -0.573 1.090 0.221 0.063 RESID 86 (R): -0.077 -0.161 -1.341 1.297 0.493 1.239 RESID 87 (Y): -3.493 -0.119 -0.599 0.198 0.479 -0.379 RESID 88 (S): -5.233 0.302 1.180 -0.455 0.045 -0.831 RESID 89 (L): -2.541 0.103 0.174 -0.546 1.646 -0.251 RESID 90 (E): 0.683 -0.134 -1.549 -0.419 0.529 0.498 RESID 91 (N): -1.633 0.125 -0.316 -0.195 1.744 -0.360 RESID 92 (T): 0.148 0.078 0.386 -1.383 0.289 1.067 RESID 93 (G): 1.769 ----- 0.533 0.883 ----- 0.563 RESID 94 (S): -3.245 0.026 -0.726 -0.730 -1.481 0.780 RESID 95 (V): 2.999 -0.238 -0.698 -0.406 0.531 0.026 RESID 96 (E): -1.831 -0.105 0.745 1.091 0.564 -0.040 RESID 97 (E): 1.130 0.006 0.110 -0.133 0.803 -0.557 RESID 98 (T): 1.663 -0.300 -1.084 2.789 0.681 0.520 RESID 99 (V): -1.071 -0.155 0.004 0.795 0.059 0.356 RESID 100 (E): 1.760 -0.119 0.976 1.036 0.065 -0.073 RESID 101 (R): 0.672 -0.309 -0.176 1.180 -0.049 0.126 RESID 102 (Y): -3.955 0.110 2.072 0.247 -0.961 -0.051 RESID 103 (L): 4.098 0.156 1.202 0.252 0.338 0.878 RESID 104 (R): -3.412 0.034 -0.322 0.514 -0.432 0.201 RESID 105 (G): -2.099 ----- 0.554 0.332 ----- -0.224 RESID 106 (D): 1.007 -0.282 -1.090 1.567 -1.851 -0.031 RESID 107 (E): 0.118 -0.059 1.552 -0.153 0.321 -0.123 RESID 108 (F): 4.150 -0.139 1.206 -0.124 -0.339 0.607 RESID 109 (S): 2.209 -0.223 1.718 1.292 -0.586 0.103 RESID 110 (F): 2.185 -0.327 -0.958 2.157 -1.055 0.517 RESID 111 (P): ----- -0.051 ----- -0.009 ----- ----- RESID 112 (P): ----- 0.023 -0.256 -0.307 0.544 ----- RESID 113 (G): -0.589 ----- -0.826 0.106 ----- 0.294 RESID 114 (F): 0.341 -0.027 -1.670 -0.377 0.309 -0.177 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 66 Average Difference: -0.170 +/- 2.383 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 81 Average Difference: 0.053 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 72 Average Difference: -0.259 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 73 Average Difference: -0.368 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 64 Average Difference: -0.050 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 66 Average Difference: -0.121 +/- 0.587 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.210 0.147 RESID 42 (A): C 177.825 177.825 178.442 -0.617 RESID 42 (A): CA 52.674 52.674 53.590 -0.916 RESID 42 (A): CB 19.452 19.452 18.997 0.455 RESID 43 (M): N 119.667 119.667 119.961 -0.294 RESID 43 (M): HA 4.549 4.549 4.451 0.098 RESID 43 (M): C 176.478 176.478 175.499 0.979 RESID 43 (M): CA 55.344 55.344 55.191 0.153 RESID 43 (M): CB 33.129 33.129 32.006 1.123 RESID 43 (M): H 8.507 8.507 7.903 0.604 RESID 44 (G): N 110.244 110.244 110.678 -0.434 RESID 44 (G): C 172.009 172.009 172.348 -0.339 RESID 44 (G): CA 44.642 44.642 44.607 0.035 RESID 44 (G): H 8.251 8.251 8.036 0.215 RESID 45 (P): HA 4.433 4.433 4.641 -0.208 RESID 45 (P): C 177.510 177.510 176.490 1.020 RESID 45 (P): CA 63.405 63.405 62.450 0.955 RESID 45 (P): CB 32.106 32.106 32.641 -0.535 RESID 46 (Q): N 120.607 120.607 119.252 1.355 RESID 46 (Q): HA 4.346 4.346 4.218 0.128 RESID 46 (Q): C 176.687 176.687 176.614 0.073 RESID 46 (Q): CA 56.056 56.056 55.921 0.135 RESID 46 (Q): CB 29.423 29.423 29.150 0.273 RESID 46 (Q): H 8.628 8.628 8.436 0.192 RESID 47 (G): N 110.011 110.011 109.281 0.730 RESID 47 (G): C 174.308 174.308 173.576 0.732 RESID 47 (G): CA 45.434 45.434 44.708 0.726 RESID 47 (G): H 8.411 8.411 8.743 -0.332 RESID 48 (S): N 115.646 115.646 113.942 1.704 RESID 48 (S): HA 4.542 4.542 4.828 -0.286 RESID 48 (S): C 175.288 175.288 173.608 1.680 RESID 48 (S): CA 58.437 58.437 57.629 0.808 RESID 48 (S): CB 63.965 63.965 65.916 -1.951 RESID 48 (S): H 8.284 8.284 8.593 -0.309 RESID 49 (T): N 115.928 115.928 114.046 1.882 RESID 49 (T): HA 4.343 4.343 4.444 -0.101 RESID 49 (T): C 174.948 174.948 173.704 1.244 RESID 49 (T): CA 62.294 62.294 62.184 0.110 RESID 49 (T): CB 69.614 69.614 69.532 0.082 RESID 49 (T): H 8.282 8.282 8.195 0.087 RESID 50 (Q): N 122.155 122.155 122.824 -0.669 RESID 50 (Q): HA 4.387 4.387 4.238 0.149 RESID 50 (Q): C 176.071 176.071 175.923 0.148 RESID 50 (Q): CA 56.390 56.390 56.175 0.215 RESID 50 (Q): CB 29.226 29.226 27.227 1.999 RESID 50 (Q): H 8.401 8.401 8.365 0.036 RESID 51 (N): N 119.604 119.604 119.709 -0.105 RESID 51 (N): HA 4.638 4.638 4.494 0.144 RESID 51 (N): C 175.275 175.275 174.929 0.346 RESID 51 (N): CA 53.650 53.650 53.554 0.096 RESID 51 (N): CB 38.857 38.857 38.299 0.558 RESID 51 (N): H 8.395 8.395 8.404 -0.009 RESID 52 (A): N 124.054 124.054 122.669 1.385 RESID 52 (A): HA 4.262 4.262 4.511 -0.249 RESID 52 (A): C 177.915 177.915 176.314 1.601 RESID 52 (A): CA 53.091 53.091 51.594 1.497 RESID 52 (A): CB 19.174 19.174 19.528 -0.354 RESID 52 (A): H 8.227 8.227 7.800 0.427 RESID 53 (L): N 120.325 120.325 122.676 -2.351 RESID 53 (L): HA 4.292 4.292 4.713 -0.421 RESID 53 (L): C 177.531 177.531 176.293 1.238 RESID 53 (L): CA 55.443 55.443 53.557 1.886 RESID 53 (L): CB 42.207 42.207 44.648 -2.441 RESID 53 (L): H 8.097 8.097 8.383 -0.286 RESID 54 (R): N 121.409 121.409 121.726 -0.317 RESID 54 (R): HA 4.333 4.333 4.173 0.160 RESID 54 (R): C 176.332 176.332 175.387 0.945 RESID 54 (R): CA 56.187 56.187 56.780 -0.593 RESID 54 (R): CB 30.736 30.736 30.145 0.591 RESID 54 (R): H 8.155 8.155 8.385 -0.230 RESID 55 (R): N 122.380 122.380 125.552 -3.172 RESID 55 (R): HA 4.418 4.418 4.489 -0.071 RESID 55 (R): C 176.563 176.563 175.916 0.647 RESID 55 (R): CA 56.289 56.289 56.338 -0.049 RESID 55 (R): CB 30.838 30.838 30.577 0.261 RESID 55 (R): H 8.389 8.389 8.579 -0.190 RESID 56 (T): N 114.693 114.693 119.666 -4.973 RESID 56 (T): HA 4.372 4.372 4.623 -0.251 RESID 56 (T): C 175.062 175.062 174.093 0.969 RESID 56 (T): CA 61.926 61.926 61.518 0.408 RESID 56 (T): CB 70.016 70.016 70.457 -0.441 RESID 56 (T): H 8.204 8.204 8.565 -0.361 RESID 57 (G): N 111.042 111.042 111.880 -0.838 RESID 57 (G): C 173.868 173.868 172.918 0.950 RESID 57 (G): CA 45.291 45.291 44.985 0.306 RESID 57 (G): H 8.424 8.424 8.321 0.103 RESID 58 (R): N 120.824 120.824 119.247 1.577 RESID 58 (R): HA 4.386 4.386 4.766 -0.380 RESID 58 (R): C 176.522 176.522 175.828 0.694 RESID 58 (R): CA 56.111 56.111 54.156 1.955 RESID 58 (R): CB 31.074 31.074 32.162 -1.088 RESID 58 (R): H 8.232 8.232 8.229 0.003 RESID 59 (V): N 121.437 121.437 118.569 2.868 RESID 59 (V): HA 4.120 4.120 4.551 -0.431 RESID 59 (V): C 176.022 176.022 175.560 0.462 RESID 59 (V): CA 62.413 62.413 60.900 1.513 RESID 59 (V): CB 32.815 32.815 30.267 2.548 RESID 59 (V): H 8.307 8.307 8.368 -0.061 RESID 60 (N): N 122.487 122.487 122.770 -0.283 RESID 60 (N): HA 4.737 4.737 4.644 0.093 RESID 60 (N): C 175.521 175.521 175.711 -0.190 RESID 60 (N): CA 53.375 53.375 53.375 0.000 RESID 60 (N): CB 39.098 39.098 36.889 2.208 RESID 60 (N): H 8.593 8.593 8.381 0.212 RESID 61 (G): N 109.681 109.681 107.491 2.190 RESID 61 (G): C 174.361 174.361 173.838 0.523 RESID 61 (G): CA 45.499 45.499 45.712 -0.213 RESID 61 (G): H 8.407 8.407 8.209 0.198 RESID 62 (G): N 108.197 108.197 105.303 2.894 RESID 62 (G): C 173.866 173.866 172.041 1.825 RESID 62 (G): CA 45.112 45.112 44.826 0.286 RESID 62 (G): H 8.209 8.209 7.359 0.850 RESID 63 (H): N 121.370 121.370 119.353 2.017 RESID 63 (H): HA 4.799 4.799 5.275 -0.476 RESID 63 (H): C 173.562 173.562 174.082 -0.520 RESID 63 (H): CA 54.846 54.846 53.791 1.054 RESID 63 (H): CB 30.172 30.172 31.424 -1.252 RESID 63 (H): H 8.587 8.587 8.521 0.066 RESID 64 (P): HA 4.461 4.461 4.481 -0.020 RESID 64 (P): C 176.406 176.406 176.210 0.196 RESID 64 (P): CA 63.088 63.088 63.051 0.037 RESID 64 (P): CB 32.003 32.003 32.211 -0.208 RESID 65 (V): N 122.214 122.214 116.983 5.231 RESID 65 (V): HA 4.354 4.354 4.803 -0.449 RESID 65 (V): C 176.217 176.217 175.241 0.976 RESID 65 (V): CA 62.233 62.233 59.320 2.913 RESID 65 (V): CB 34.354 34.354 34.201 0.153 RESID 65 (V): H 8.436 8.436 8.245 0.191 RESID 66 (T): N 118.215 118.215 112.824 5.391 RESID 66 (T): HA 4.844 4.844 4.804 0.040 RESID 66 (T): C 175.632 175.632 174.887 0.745 RESID 66 (T): CA 59.250 59.250 59.997 -0.747 RESID 66 (T): CB 71.632 71.632 71.531 0.101 RESID 66 (T): H 7.765 7.765 8.043 -0.278 RESID 67 (T): N 116.809 116.809 117.324 -0.515 RESID 67 (T): HA 3.846 3.846 3.954 -0.108 RESID 67 (T): C 176.323 176.323 176.681 -0.358 RESID 67 (T): CA 66.206 66.206 65.896 0.310 RESID 67 (T): CB 68.417 68.417 68.520 -0.103 RESID 67 (T): H 8.901 8.901 8.587 0.314 RESID 68 (Q): N 120.255 120.255 119.789 0.466 RESID 68 (Q): HA 4.083 4.083 4.075 0.008 RESID 68 (Q): C 179.056 179.056 178.290 0.766 RESID 68 (Q): CA 59.654 59.654 58.577 1.077 RESID 68 (Q): CB 27.931 27.931 27.697 0.234 RESID 68 (Q): H 8.290 8.290 8.863 -0.573 RESID 69 (M): N 120.434 120.434 118.758 1.676 RESID 69 (M): HA 3.918 3.918 4.194 -0.276 RESID 69 (M): C 177.390 177.390 178.090 -0.700 RESID 69 (M): CA 59.757 59.757 58.837 0.920 RESID 69 (M): CB 35.178 35.178 32.697 2.481 RESID 69 (M): H 7.718 7.718 7.652 0.066 RESID 70 (V): N 118.137 118.137 119.171 -1.034 RESID 70 (V): HA 3.334 3.334 3.590 -0.256 RESID 70 (V): C 177.985 177.985 178.167 -0.182 RESID 70 (V): CA 66.374 66.374 66.299 0.075 RESID 70 (V): CB 31.689 31.689 30.768 0.921 RESID 70 (V): H 7.322 7.322 7.573 -0.251 RESID 71 (E): N 118.717 118.717 118.667 0.050 RESID 71 (E): HA 3.932 3.932 3.925 0.007 RESID 71 (E): C 178.984 178.984 178.965 0.019 RESID 71 (E): CA 59.328 59.328 59.536 -0.208 RESID 71 (E): CB 29.582 29.582 28.773 0.809 RESID 71 (E): H 8.446 8.446 8.183 0.263 RESID 72 (T): N 116.413 116.413 118.065 -1.652 RESID 72 (T): HA 3.885 3.885 3.879 0.006 RESID 72 (T): C 176.837 176.837 176.747 0.090 RESID 72 (T): CA 66.924 66.924 66.724 0.200 RESID 72 (T): CB 68.594 68.594 68.660 -0.066 RESID 72 (T): H 8.055 8.055 7.715 0.340 RESID 73 (V): N 119.440 119.440 121.310 -1.870 RESID 73 (V): HA 3.361 3.361 3.418 -0.057 RESID 73 (V): C 177.119 177.119 177.700 -0.581 RESID 73 (V): CA 66.473 66.473 66.702 -0.229 RESID 73 (V): CB 30.913 30.913 31.456 -0.543 RESID 73 (V): H 7.521 7.521 7.696 -0.175 RESID 74 (Q): N 120.105 120.105 118.959 1.146 RESID 74 (Q): HA 3.641 3.641 3.926 -0.285 RESID 74 (Q): C 177.761 177.761 178.342 -0.581 RESID 74 (Q): CA 58.724 58.724 58.639 0.085 RESID 74 (Q): CB 29.297 29.297 28.357 0.940 RESID 74 (Q): H 8.884 8.884 8.524 0.360 RESID 75 (N): N 113.460 113.460 117.881 -4.421 RESID 75 (N): HA 4.362 4.362 4.421 -0.059 RESID 75 (N): C 176.122 176.122 177.664 -1.542 RESID 75 (N): CA 55.491 55.491 55.768 -0.277 RESID 75 (N): CB 38.972 38.972 38.482 0.490 RESID 75 (N): H 7.472 7.472 8.253 -0.781 RESID 76 (L): N 118.225 118.225 117.110 1.115 RESID 76 (L): HA 4.307 4.307 4.319 -0.012 RESID 76 (L): C 175.358 175.358 176.081 -0.723 RESID 76 (L): CA 55.378 55.378 56.164 -0.786 RESID 76 (L): CB 43.436 43.436 42.391 1.045 RESID 76 (L): H 7.130 7.130 7.657 -0.527 RESID 77 (A): N 122.753 122.753 118.942 3.811 RESID 77 (A): HA 4.446 4.446 4.474 -0.028 RESID 77 (A): C 173.976 173.976 175.025 -1.049 RESID 77 (A): CA 49.422 49.422 48.850 0.572 RESID 77 (A): CB 17.383 17.383 18.410 -1.027 RESID 77 (A): H 7.784 7.784 7.748 0.036 RESID 78 (P): HA 4.386 4.386 4.386 0.000 RESID 78 (P): C 177.311 177.311 177.023 0.288 RESID 78 (P): CA 64.598 64.598 64.130 0.468 RESID 78 (P): CB 32.141 32.141 31.892 0.249 RESID 79 (N): N 111.571 111.571 115.449 -3.878 RESID 79 (N): HA 4.754 4.754 4.632 0.122 RESID 79 (N): C 175.765 175.765 175.915 -0.150 RESID 79 (N): CA 53.162 53.162 53.783 -0.621 RESID 79 (N): CB 37.882 37.882 39.229 -1.347 RESID 79 (N): H 7.868 7.868 8.165 -0.297 RESID 80 (L): N 119.219 119.219 118.647 0.572 RESID 80 (L): HA 4.368 4.368 4.218 0.150 RESID 80 (L): C 175.715 175.715 176.345 -0.630 RESID 80 (L): CA 53.849 53.849 54.051 -0.202 RESID 80 (L): CB 43.172 43.172 42.732 0.440 RESID 80 (L): H 7.176 7.176 7.254 -0.078 RESID 81 (H): N 123.894 123.894 121.745 2.149 RESID 81 (H): HA 4.742 4.742 4.675 0.067 RESID 81 (H): C 176.185 176.185 174.823 1.362 RESID 81 (H): CA 55.492 55.492 55.158 0.334 RESID 81 (H): CB 33.176 33.176 32.272 0.904 RESID 81 (H): H 9.023 9.023 8.361 0.662 RESID 82 (P): HA 4.013 4.013 4.458 -0.445 RESID 82 (P): C 178.774 178.774 178.368 0.406 RESID 82 (P): CA 66.395 66.395 65.231 1.164 RESID 82 (P): CB 32.035 32.035 32.328 -0.293 RESID 83 (E): N 120.128 120.128 118.955 1.173 RESID 83 (E): HA 4.410 4.410 4.327 0.083 RESID 83 (E): C 181.651 181.651 178.699 2.952 RESID 83 (E): CA 59.229 59.229 58.821 0.408 RESID 83 (E): CB 29.296 29.296 29.667 -0.371 RESID 83 (E): H 11.938 11.938 8.269 3.669 RESID 84 (Q): N 117.052 117.052 120.063 -3.011 RESID 84 (Q): HA 3.981 3.981 3.966 0.015 RESID 84 (Q): C 179.958 179.958 178.711 1.247 RESID 84 (Q): CA 58.950 58.950 58.754 0.196 RESID 84 (Q): CB 30.670 30.670 28.553 2.116 RESID 84 (Q): H 7.467 7.467 7.431 0.036 RESID 85 (I): N 120.448 120.448 120.445 0.003 RESID 85 (I): HA 3.333 3.333 3.695 -0.362 RESID 85 (I): C 176.960 176.960 177.400 -0.440 RESID 85 (I): CA 66.528 66.528 65.478 1.050 RESID 85 (I): CB 37.812 37.812 37.595 0.217 RESID 85 (I): H 7.750 7.750 7.764 -0.014 RESID 86 (R): N 119.593 119.593 119.645 -0.052 RESID 86 (R): HA 3.723 3.723 3.895 -0.172 RESID 86 (R): C 177.115 177.115 178.449 -1.334 RESID 86 (R): CA 60.819 60.819 59.437 1.383 RESID 86 (R): CB 30.226 30.226 29.656 0.570 RESID 86 (R): H 8.868 8.868 7.676 1.192 RESID 87 (Y): N 116.869 116.869 120.377 -3.508 RESID 87 (Y): HA 4.500 4.500 4.327 0.173 RESID 87 (Y): C 177.597 177.597 178.199 -0.602 RESID 87 (Y): CA 60.123 60.123 60.005 0.117 RESID 87 (Y): CB 38.435 38.435 38.012 0.423 RESID 87 (Y): H 7.684 7.684 8.467 -0.783 RESID 88 (S): N 110.655 110.655 115.705 -5.050 RESID 88 (S): HA 4.155 4.155 3.930 0.225 RESID 88 (S): C 177.666 177.666 176.853 0.813 RESID 88 (S): CA 61.207 61.207 61.765 -0.558 RESID 88 (S): CB 62.880 62.880 62.792 0.088 RESID 88 (S): H 7.510 7.510 8.254 -0.744 RESID 89 (L): N 119.356 119.356 122.526 -3.170 RESID 89 (L): HA 4.193 4.193 4.039 0.154 RESID 89 (L): C 180.057 180.057 179.922 0.135 RESID 89 (L): CA 57.377 57.377 58.060 -0.683 RESID 89 (L): CB 43.345 43.345 41.770 1.575 RESID 89 (L): H 8.522 8.522 8.750 -0.228 RESID 90 (E): N 120.190 120.190 118.974 1.216 RESID 90 (E): HA 4.116 4.116 4.226 -0.110 RESID 90 (E): C 177.812 177.812 179.429 -1.617 RESID 90 (E): CA 59.042 59.042 59.481 -0.439 RESID 90 (E): CB 29.992 29.992 29.483 0.510 RESID 90 (E): H 8.511 8.511 8.364 0.147 RESID 91 (N): N 115.736 115.736 116.726 -0.990 RESID 91 (N): HA 4.686 4.686 4.620 0.066 RESID 91 (N): C 177.109 177.109 177.182 -0.073 RESID 91 (N): CA 55.690 55.690 55.707 -0.017 RESID 91 (N): CB 40.486 40.486 38.757 1.729 RESID 91 (N): H 7.465 7.465 7.921 -0.456 RESID 92 (T): N 110.330 110.330 110.780 -0.450 RESID 92 (T): HA 4.142 4.142 4.269 -0.127 RESID 92 (T): C 176.599 176.599 176.036 0.563 RESID 92 (T): CA 62.581 62.581 63.661 -1.080 RESID 92 (T): CB 70.198 70.198 69.869 0.329 RESID 92 (T): H 9.251 9.251 8.215 1.036 RESID 93 (G): N 112.211 112.211 110.521 1.690 RESID 93 (G): C 174.132 174.132 173.844 0.288 RESID 93 (G): CA 45.671 45.671 45.020 0.651 RESID 93 (G): H 8.682 8.682 8.068 0.614 RESID 94 (S): N 111.808 111.808 115.574 -3.766 RESID 94 (S): HA 4.784 4.784 4.730 0.054 RESID 94 (S): C 173.862 173.862 174.380 -0.518 RESID 94 (S): CA 56.221 56.221 56.893 -0.672 RESID 94 (S): CB 64.454 64.454 65.927 -1.473 RESID 94 (S): H 8.058 8.058 7.282 0.776 RESID 95 (V): N 129.818 129.818 127.787 2.031 RESID 95 (V): HA 3.357 3.357 3.604 -0.247 RESID 95 (V): C 176.909 176.909 177.487 -0.578 RESID 95 (V): CA 66.806 66.806 67.033 -0.227 RESID 95 (V): CB 32.319 32.319 31.875 0.444 RESID 95 (V): H 8.983 8.983 8.874 0.109 RESID 96 (E): N 117.745 117.745 119.200 -1.455 RESID 96 (E): HA 3.824 3.824 3.994 -0.170 RESID 96 (E): C 179.126 179.126 178.605 0.521 RESID 96 (E): CA 60.825 60.825 59.753 1.072 RESID 96 (E): CB 29.009 29.009 28.489 0.520 RESID 96 (E): H 8.673 8.673 8.764 -0.091 RESID 97 (E): N 120.049 120.049 120.548 -0.499 RESID 97 (E): HA 4.146 4.146 4.067 0.079 RESID 97 (E): C 178.947 178.947 178.945 0.002 RESID 97 (E): CA 58.941 58.941 59.585 -0.644 RESID 97 (E): CB 29.744 29.744 29.259 0.485 RESID 97 (E): H 8.125 8.125 8.519 -0.394 RESID 98 (T): N 118.623 118.623 116.753 1.870 RESID 98 (T): HA 3.805 3.805 4.061 -0.256 RESID 98 (T): C 175.676 175.676 176.816 -1.140 RESID 98 (T): CA 70.162 70.162 66.930 3.232 RESID 98 (T): CB 69.317 69.317 68.983 0.334 RESID 98 (T): H 8.038 8.038 7.717 0.321 RESID 99 (V): N 120.683 120.683 121.577 -0.894 RESID 99 (V): HA 3.541 3.541 3.746 -0.205 RESID 99 (V): C 177.456 177.456 177.601 -0.145 RESID 99 (V): CA 67.924 67.924 66.832 1.092 RESID 99 (V): CB 31.566 31.566 31.491 0.075 RESID 99 (V): H 8.724 8.724 8.356 0.368 RESID 100 (E): N 120.914 120.914 119.500 1.414 RESID 100 (E): HA 4.014 4.014 4.117 -0.103 RESID 100 (E): C 179.857 179.857 179.320 0.537 RESID 100 (E): CA 60.220 60.220 59.691 0.529 RESID 100 (E): CB 29.208 29.208 29.524 -0.316 RESID 100 (E): H 8.324 8.324 8.581 -0.257 RESID 101 (R): N 118.451 118.451 118.004 0.447 RESID 101 (R): HA 3.873 3.873 4.254 -0.381 RESID 101 (R): C 178.078 178.078 178.039 0.039 RESID 101 (R): CA 59.978 59.978 58.773 1.205 RESID 101 (R): CB 29.946 29.946 29.887 0.059 RESID 101 (R): H 8.197 8.197 8.178 0.019 RESID 102 (Y): N 119.888 119.888 124.054 -4.166 RESID 102 (Y): HA 4.475 4.475 4.387 0.088 RESID 102 (Y): C 180.056 180.056 177.994 2.062 RESID 102 (Y): CA 61.526 61.526 61.263 0.263 RESID 102 (Y): CB 37.516 37.516 38.462 -0.946 RESID 102 (Y): H 8.180 8.180 8.240 -0.060 RESID 103 (L): N 122.091 122.091 118.898 3.193 RESID 103 (L): HA 3.831 3.831 3.629 0.202 RESID 103 (L): C 178.973 178.973 177.838 1.135 RESID 103 (L): CA 57.425 57.425 57.477 -0.052 RESID 103 (L): CB 41.622 41.622 41.319 0.303 RESID 103 (L): H 9.050 9.050 8.307 0.743 RESID 104 (R): N 116.388 116.388 119.305 -2.917 RESID 104 (R): HA 4.376 4.376 4.282 0.094 RESID 104 (R): C 176.877 176.877 177.549 -0.672 RESID 104 (R): CA 56.572 56.572 55.722 0.850 RESID 104 (R): CB 30.478 30.478 30.397 0.081 RESID 104 (R): H 7.888 7.888 7.552 0.336 RESID 105 (G): N 107.432 107.432 109.527 -2.095 RESID 105 (G): C 174.796 174.796 174.899 -0.103 RESID 105 (G): CA 45.332 45.332 45.314 0.018 RESID 105 (G): H 7.688 7.688 7.993 -0.305 RESID 106 (D): N 121.505 121.505 120.856 0.649 RESID 106 (D): HA 4.381 4.381 4.624 -0.243 RESID 106 (D): C 175.595 175.595 176.512 -0.917 RESID 106 (D): CA 55.037 55.037 54.639 0.398 RESID 106 (D): CB 40.571 40.571 42.370 -1.799 RESID 106 (D): H 7.878 7.878 8.123 -0.245 RESID 107 (E): N 119.581 119.581 118.878 0.703 RESID 107 (E): HA 4.382 4.382 4.473 -0.091 RESID 107 (E): C 177.123 177.123 175.649 1.474 RESID 107 (E): CA 56.475 56.475 56.560 -0.085 RESID 107 (E): CB 30.522 30.522 30.367 0.155 RESID 107 (E): H 8.394 8.394 8.533 -0.139 RESID 108 (F): N 126.975 126.975 120.573 6.402 RESID 108 (F): HA 4.622 4.622 4.768 -0.146 RESID 108 (F): C 176.186 176.186 175.326 0.860 RESID 108 (F): CA 57.230 57.230 57.276 -0.046 RESID 108 (F): CB 40.244 40.244 40.501 -0.257 RESID 108 (F): H 9.373 9.373 8.699 0.674 RESID 109 (S): N 121.198 121.198 118.945 2.253 RESID 109 (S): HA 4.582 4.582 4.755 -0.173 RESID 109 (S): C 175.060 175.060 173.397 1.663 RESID 109 (S): CA 58.928 58.928 57.559 1.369 RESID 109 (S): CB 64.213 64.213 64.306 -0.093 RESID 109 (S): H 8.694 8.694 8.520 0.174 RESID 110 (F): N 121.734 121.734 119.746 1.988 RESID 110 (F): HA 4.187 4.187 4.547 -0.360 RESID 110 (F): C 172.930 172.930 173.931 -1.001 RESID 110 (F): CA 57.749 57.749 55.071 2.678 RESID 110 (F): CB 38.497 38.497 38.950 -0.452 RESID 110 (F): H 8.965 8.965 8.475 0.490 RESID 111 (P): HA 3.349 3.349 2.995 0.354 RESID 111 (P): CA 61.072 61.072 61.067 0.005 RESID 112 (P): HA 4.318 4.318 4.248 0.070 RESID 112 (P): C 177.703 177.703 178.146 -0.443 RESID 112 (P): CA 63.589 63.589 63.678 -0.089 RESID 112 (P): CB 31.758 31.758 31.133 0.625 RESID 113 (G): N 110.960 110.960 111.020 -0.060 RESID 113 (G): C 174.074 174.074 175.018 -0.944 RESID 113 (G): CA 45.160 45.160 45.461 -0.301 RESID 113 (G): H 8.682 8.682 8.656 0.026 RESID 114 (F): N 120.992 120.992 120.678 0.314 RESID 114 (F): HA 4.310 4.310 4.331 -0.021 RESID 114 (F): C 174.567 174.567 176.602 -2.035 RESID 114 (F): CA 59.324 59.324 59.670 -0.346 RESID 114 (F): CB 40.149 40.149 39.669 0.480 RESID 114 (F): H 7.771 7.771 7.853 -0.082 N HA C CA CB H RESID 43 (M): -0.294 0.098 0.979 0.153 1.123 0.604 RESID 44 (G): -0.434 ----- -0.339 0.035 ----- 0.215 RESID 45 (P): ----- -0.208 1.020 0.955 -0.535 ----- RESID 46 (Q): 1.355 0.128 0.073 0.135 0.273 0.192 RESID 47 (G): 0.730 ----- 0.732 0.726 ----- -0.332 RESID 48 (S): 1.704 -0.286 1.680 0.808 -1.951 -0.309 RESID 49 (T): 1.882 -0.101 1.244 0.110 0.082 0.087 RESID 50 (Q): -0.669 0.149 0.148 0.215 1.999 0.036 RESID 51 (N): -0.105 0.144 0.346 0.096 0.558 -0.009 RESID 52 (A): 1.385 -0.249 1.601 1.497 -0.354 0.427 RESID 53 (L): -2.351 -0.421 1.238 1.886 -2.441 -0.286 RESID 54 (R): -0.317 0.160 0.945 -0.593 0.591 -0.230 RESID 55 (R): -3.172 -0.071 0.647 -0.049 0.261 -0.190 RESID 56 (T): -4.973 -0.251 0.969 0.408 -0.441 -0.361 RESID 57 (G): -0.838 ----- 0.950 0.306 ----- 0.103 RESID 58 (R): 1.577 -0.380 0.694 1.955 -1.088 0.003 RESID 59 (V): 2.868 -0.431 0.462 1.513 2.548 -0.061 RESID 60 (N): -0.283 0.093 -0.190 0.000 2.208 0.212 RESID 61 (G): 2.190 ----- 0.523 -0.213 ----- 0.198 RESID 62 (G): 2.894 ----- 1.825 0.286 ----- 0.850 RESID 63 (H): 2.017 -0.476 -0.520 1.054 -1.252 0.066 RESID 64 (P): ----- -0.020 0.196 0.037 -0.208 ----- RESID 65 (V): 5.231 -0.449 0.976 2.913 0.153 0.191 RESID 66 (T): 5.391 0.040 0.745 -0.747 0.101 -0.278 RESID 67 (T): -0.515 -0.108 -0.358 0.310 -0.103 0.314 RESID 68 (Q): 0.466 0.008 0.766 1.077 0.234 -0.573 RESID 69 (M): 1.676 -0.276 -0.700 0.920 2.481 0.066 RESID 70 (V): -1.034 -0.256 -0.182 0.075 0.921 -0.251 RESID 71 (E): 0.050 0.007 0.019 -0.208 0.809 0.263 RESID 72 (T): -1.652 0.006 0.090 0.200 -0.066 0.340 RESID 73 (V): -1.870 -0.057 -0.581 -0.229 -0.543 -0.175 RESID 74 (Q): 1.146 -0.285 -0.581 0.085 0.940 0.360 RESID 75 (N): -4.421 -0.059 -1.542 -0.277 0.490 -0.781 RESID 76 (L): 1.115 -0.012 -0.723 -0.786 1.045 -0.527 RESID 77 (A): 3.811 -0.028 -1.049 0.572 -1.027 0.036 RESID 78 (P): ----- 0.000 0.288 0.468 0.249 ----- RESID 79 (N): -3.878 0.122 -0.150 -0.621 -1.347 -0.297 RESID 80 (L): 0.572 0.150 -0.630 -0.202 0.440 -0.078 RESID 81 (H): 2.149 0.067 1.362 0.334 0.904 0.662 RESID 82 (P): ----- -0.445 0.406 1.164 -0.293 ----- RESID 83 (E): 1.173 0.083 2.952 0.408 -0.371 3.669 RESID 84 (Q): -3.011 0.015 1.247 0.196 2.116 0.036 RESID 85 (I): 0.003 -0.362 -0.440 1.050 0.217 -0.014 RESID 86 (R): -0.052 -0.172 -1.334 1.383 0.570 1.192 RESID 87 (Y): -3.508 0.173 -0.602 0.117 0.423 -0.783 RESID 88 (S): -5.050 0.225 0.813 -0.558 0.088 -0.744 RESID 89 (L): -3.170 0.154 0.135 -0.683 1.575 -0.228 RESID 90 (E): 1.216 -0.110 -1.617 -0.439 0.510 0.147 RESID 91 (N): -0.990 0.066 -0.073 -0.017 1.729 -0.456 RESID 92 (T): -0.450 -0.127 0.563 -1.080 0.329 1.036 RESID 93 (G): 1.690 ----- 0.288 0.651 ----- 0.614 RESID 94 (S): -3.766 0.054 -0.518 -0.672 -1.473 0.776 RESID 95 (V): 2.031 -0.247 -0.578 -0.227 0.444 0.109 RESID 96 (E): -1.455 -0.170 0.521 1.072 0.520 -0.091 RESID 97 (E): -0.499 0.079 0.002 -0.644 0.485 -0.394 RESID 98 (T): 1.870 -0.256 -1.140 3.232 0.334 0.321 RESID 99 (V): -0.894 -0.205 -0.145 1.092 0.075 0.368 RESID 100 (E): 1.414 -0.103 0.537 0.529 -0.316 -0.257 RESID 101 (R): 0.447 -0.381 0.039 1.205 0.059 0.019 RESID 102 (Y): -4.166 0.088 2.062 0.263 -0.946 -0.060 RESID 103 (L): 3.193 0.202 1.135 -0.052 0.303 0.743 RESID 104 (R): -2.917 0.094 -0.672 0.850 0.081 0.336 RESID 105 (G): -2.095 ----- -0.103 0.018 ----- -0.305 RESID 106 (D): 0.649 -0.243 -0.917 0.398 -1.799 -0.245 RESID 107 (E): 0.703 -0.091 1.474 -0.085 0.155 -0.139 RESID 108 (F): 6.402 -0.146 0.860 -0.046 -0.257 0.674 RESID 109 (S): 2.253 -0.173 1.663 1.369 -0.093 0.174 RESID 110 (F): 1.988 -0.360 -1.001 2.678 -0.452 0.490 RESID 111 (P): ----- 0.354 ----- 0.005 ----- ----- RESID 112 (P): ----- 0.070 -0.443 -0.089 0.625 ----- RESID 113 (G): -0.060 ----- -0.944 -0.301 ----- 0.026 RESID 114 (F): 0.314 -0.021 -2.035 -0.346 0.480 -0.082 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 66 Average Difference: -0.101 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 81 Average Difference: 0.060 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 72 Average Difference: -0.201 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 73 Average Difference: -0.366 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 64 Average Difference: -0.197 +/- 0.991 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 66 Average Difference: -0.112 +/- 0.607 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.220 0.137 RESID 42 (A): C 177.825 177.825 177.934 -0.109 RESID 42 (A): CA 52.674 52.674 52.400 0.274 RESID 42 (A): CB 19.452 19.452 18.340 1.113 RESID 43 (M): N 119.667 119.667 119.236 0.431 RESID 43 (M): HA 4.549 4.549 4.589 -0.040 RESID 43 (M): C 176.478 176.478 177.069 -0.591 RESID 43 (M): CA 55.344 55.344 55.626 -0.281 RESID 43 (M): CB 33.129 33.129 33.339 -0.210 RESID 43 (M): H 8.507 8.507 8.053 0.455 RESID 44 (G): N 110.244 110.244 110.921 -0.677 RESID 44 (G): C 172.009 172.009 174.361 -2.352 RESID 44 (G): CA 44.642 44.642 44.861 -0.219 RESID 44 (G): H 8.251 8.251 8.534 -0.283 RESID 45 (P): HA 4.433 4.433 4.308 0.125 RESID 45 (P): C 177.510 177.510 177.325 0.185 RESID 45 (P): CA 63.405 63.405 64.007 -0.602 RESID 45 (P): CB 32.106 32.106 32.101 0.005 RESID 46 (Q): N 120.607 120.607 117.879 2.728 RESID 46 (Q): HA 4.346 4.346 4.293 0.053 RESID 46 (Q): C 176.687 176.687 176.682 0.005 RESID 46 (Q): CA 56.056 56.056 55.894 0.162 RESID 46 (Q): CB 29.423 29.423 28.864 0.559 RESID 46 (Q): H 8.628 8.628 8.146 0.482 RESID 47 (G): N 110.011 110.011 109.005 1.006 RESID 47 (G): C 174.308 174.308 174.544 -0.236 RESID 47 (G): CA 45.434 45.434 45.659 -0.225 RESID 47 (G): H 8.411 8.411 7.968 0.443 RESID 48 (S): N 115.646 115.646 117.461 -1.815 RESID 48 (S): HA 4.542 4.542 4.857 -0.315 RESID 48 (S): C 175.288 175.288 175.397 -0.109 RESID 48 (S): CA 58.437 58.437 56.417 2.020 RESID 48 (S): CB 63.965 63.965 64.234 -0.269 RESID 48 (S): H 8.284 8.284 8.232 0.052 RESID 49 (T): N 115.928 115.928 115.945 -0.017 RESID 49 (T): HA 4.343 4.343 4.310 0.033 RESID 49 (T): C 174.948 174.948 174.480 0.468 RESID 49 (T): CA 62.294 62.294 61.926 0.368 RESID 49 (T): CB 69.614 69.614 67.596 2.018 RESID 49 (T): H 8.282 8.282 8.440 -0.158 RESID 50 (Q): N 122.155 122.155 121.338 0.817 RESID 50 (Q): HA 4.387 4.387 4.312 0.075 RESID 50 (Q): C 176.071 176.071 176.073 -0.002 RESID 50 (Q): CA 56.390 56.390 55.875 0.515 RESID 50 (Q): CB 29.226 29.226 29.561 -0.335 RESID 50 (Q): H 8.401 8.401 7.901 0.500 RESID 51 (N): N 119.604 119.604 118.530 1.074 RESID 51 (N): HA 4.638 4.638 4.523 0.115 RESID 51 (N): C 175.275 175.275 174.610 0.665 RESID 51 (N): CA 53.650 53.650 53.906 -0.255 RESID 51 (N): CB 38.857 38.857 38.570 0.287 RESID 51 (N): H 8.395 8.395 8.515 -0.120 RESID 52 (A): N 124.054 124.054 126.909 -2.855 RESID 52 (A): HA 4.262 4.262 4.707 -0.445 RESID 52 (A): C 177.915 177.915 175.594 2.321 RESID 52 (A): CA 53.091 53.091 51.885 1.206 RESID 52 (A): CB 19.174 19.174 20.453 -1.279 RESID 52 (A): H 8.227 8.227 8.452 -0.225 RESID 53 (L): N 120.325 120.325 120.524 -0.199 RESID 53 (L): HA 4.292 4.292 4.687 -0.395 RESID 53 (L): C 177.531 177.531 175.666 1.865 RESID 53 (L): CA 55.443 55.443 54.300 1.143 RESID 53 (L): CB 42.207 42.207 44.504 -2.297 RESID 53 (L): H 8.097 8.097 8.136 -0.039 RESID 54 (R): N 121.409 121.409 121.737 -0.328 RESID 54 (R): HA 4.333 4.333 4.336 -0.003 RESID 54 (R): C 176.332 176.332 175.955 0.377 RESID 54 (R): CA 56.187 56.187 56.169 0.018 RESID 54 (R): CB 30.736 30.736 30.583 0.153 RESID 54 (R): H 8.155 8.155 8.493 -0.338 RESID 55 (R): N 122.380 122.380 124.431 -2.051 RESID 55 (R): HA 4.418 4.418 4.234 0.184 RESID 55 (R): C 176.563 176.563 175.752 0.811 RESID 55 (R): CA 56.289 56.289 56.467 -0.178 RESID 55 (R): CB 30.838 30.838 30.937 -0.099 RESID 55 (R): H 8.389 8.389 8.455 -0.066 RESID 56 (T): N 114.693 114.693 118.601 -3.908 RESID 56 (T): HA 4.372 4.372 4.465 -0.093 RESID 56 (T): C 175.062 175.062 174.031 1.031 RESID 56 (T): CA 61.926 61.926 62.162 -0.236 RESID 56 (T): CB 70.016 70.016 69.295 0.721 RESID 56 (T): H 8.204 8.204 8.316 -0.112 RESID 57 (G): N 111.042 111.042 113.889 -2.847 RESID 57 (G): C 173.868 173.868 174.094 -0.226 RESID 57 (G): CA 45.291 45.291 45.291 -0.000 RESID 57 (G): H 8.424 8.424 8.320 0.104 RESID 58 (R): N 120.824 120.824 119.739 1.085 RESID 58 (R): HA 4.386 4.386 4.697 -0.311 RESID 58 (R): C 176.522 176.522 176.600 -0.078 RESID 58 (R): CA 56.111 56.111 55.040 1.071 RESID 58 (R): CB 31.074 31.074 32.136 -1.062 RESID 58 (R): H 8.232 8.232 7.917 0.315 RESID 59 (V): N 121.437 121.437 121.355 0.082 RESID 59 (V): HA 4.120 4.120 3.896 0.224 RESID 59 (V): C 176.022 176.022 175.939 0.083 RESID 59 (V): CA 62.413 62.413 62.488 -0.075 RESID 59 (V): CB 32.815 32.815 32.041 0.774 RESID 59 (V): H 8.307 8.307 8.261 0.046 RESID 60 (N): N 122.487 122.487 123.368 -0.881 RESID 60 (N): HA 4.737 4.737 4.646 0.091 RESID 60 (N): C 175.521 175.521 175.311 0.210 RESID 60 (N): CA 53.375 53.375 52.989 0.386 RESID 60 (N): CB 39.098 39.098 39.021 0.077 RESID 60 (N): H 8.593 8.593 8.374 0.219 RESID 61 (G): N 109.681 109.681 106.929 2.752 RESID 61 (G): C 174.361 174.361 173.449 0.912 RESID 61 (G): CA 45.499 45.499 44.811 0.688 RESID 61 (G): H 8.407 8.407 8.354 0.053 RESID 62 (G): N 108.197 108.197 108.754 -0.557 RESID 62 (G): C 173.866 173.866 173.318 0.548 RESID 62 (G): CA 45.112 45.112 44.755 0.357 RESID 62 (G): H 8.209 8.209 7.286 0.923 RESID 63 (H): N 121.370 121.370 122.049 -0.679 RESID 63 (H): HA 4.799 4.799 4.961 -0.162 RESID 63 (H): C 173.562 173.562 173.740 -0.178 RESID 63 (H): CA 54.846 54.846 53.836 1.010 RESID 63 (H): CB 30.172 30.172 32.019 -1.847 RESID 63 (H): H 8.587 8.587 8.193 0.394 RESID 64 (P): HA 4.461 4.461 4.591 -0.130 RESID 64 (P): C 176.406 176.406 176.538 -0.132 RESID 64 (P): CA 63.088 63.088 62.851 0.237 RESID 64 (P): CB 32.003 32.003 32.122 -0.119 RESID 65 (V): N 122.214 122.214 116.924 5.290 RESID 65 (V): HA 4.354 4.354 4.766 -0.412 RESID 65 (V): C 176.217 176.217 175.479 0.738 RESID 65 (V): CA 62.233 62.233 59.468 2.765 RESID 65 (V): CB 34.354 34.354 34.521 -0.167 RESID 65 (V): H 8.436 8.436 8.197 0.239 RESID 66 (T): N 118.215 118.215 113.931 4.284 RESID 66 (T): HA 4.844 4.844 4.699 0.145 RESID 66 (T): C 175.632 175.632 175.041 0.591 RESID 66 (T): CA 59.250 59.250 59.583 -0.333 RESID 66 (T): CB 71.632 71.632 71.556 0.076 RESID 66 (T): H 7.765 7.765 8.116 -0.351 RESID 67 (T): N 116.809 116.809 117.963 -1.154 RESID 67 (T): HA 3.846 3.846 3.926 -0.080 RESID 67 (T): C 176.323 176.323 176.568 -0.245 RESID 67 (T): CA 66.206 66.206 66.086 0.120 RESID 67 (T): CB 68.417 68.417 68.434 -0.017 RESID 67 (T): H 8.901 8.901 8.593 0.308 RESID 68 (Q): N 120.255 120.255 118.994 1.261 RESID 68 (Q): HA 4.083 4.083 4.255 -0.172 RESID 68 (Q): C 179.056 179.056 178.435 0.621 RESID 68 (Q): CA 59.654 59.654 58.684 0.970 RESID 68 (Q): CB 27.931 27.931 27.783 0.148 RESID 68 (Q): H 8.290 8.290 8.775 -0.485 RESID 69 (M): N 120.434 120.434 118.996 1.438 RESID 69 (M): HA 3.918 3.918 4.177 -0.259 RESID 69 (M): C 177.390 177.390 178.142 -0.752 RESID 69 (M): CA 59.757 59.757 59.087 0.670 RESID 69 (M): CB 35.178 35.178 32.308 2.870 RESID 69 (M): H 7.718 7.718 7.862 -0.144 RESID 70 (V): N 118.137 118.137 118.896 -0.759 RESID 70 (V): HA 3.334 3.334 3.594 -0.260 RESID 70 (V): C 177.985 177.985 177.989 -0.004 RESID 70 (V): CA 66.374 66.374 66.878 -0.504 RESID 70 (V): CB 31.689 31.689 31.084 0.605 RESID 70 (V): H 7.322 7.322 7.552 -0.230 RESID 71 (E): N 118.717 118.717 118.482 0.235 RESID 71 (E): HA 3.932 3.932 3.922 0.010 RESID 71 (E): C 178.984 178.984 179.108 -0.124 RESID 71 (E): CA 59.328 59.328 59.533 -0.205 RESID 71 (E): CB 29.582 29.582 28.852 0.730 RESID 71 (E): H 8.446 8.446 8.326 0.120 RESID 72 (T): N 116.413 116.413 117.363 -0.950 RESID 72 (T): HA 3.885 3.885 3.956 -0.071 RESID 72 (T): C 176.837 176.837 176.788 0.049 RESID 72 (T): CA 66.924 66.924 66.606 0.318 RESID 72 (T): CB 68.594 68.594 68.551 0.043 RESID 72 (T): H 8.055 8.055 7.797 0.258 RESID 73 (V): N 119.440 119.440 121.432 -1.992 RESID 73 (V): HA 3.361 3.361 3.449 -0.088 RESID 73 (V): C 177.119 177.119 177.746 -0.627 RESID 73 (V): CA 66.473 66.473 66.802 -0.329 RESID 73 (V): CB 30.913 30.913 31.411 -0.498 RESID 73 (V): H 7.521 7.521 7.824 -0.303 RESID 74 (Q): N 120.105 120.105 118.914 1.191 RESID 74 (Q): HA 3.641 3.641 3.942 -0.301 RESID 74 (Q): C 177.761 177.761 178.369 -0.608 RESID 74 (Q): CA 58.724 58.724 58.554 0.169 RESID 74 (Q): CB 29.297 29.297 28.307 0.990 RESID 74 (Q): H 8.884 8.884 8.444 0.440 RESID 75 (N): N 113.460 113.460 117.780 -4.320 RESID 75 (N): HA 4.362 4.362 4.451 -0.089 RESID 75 (N): C 176.122 176.122 177.561 -1.439 RESID 75 (N): CA 55.491 55.491 55.788 -0.297 RESID 75 (N): CB 38.972 38.972 38.534 0.438 RESID 75 (N): H 7.472 7.472 8.322 -0.850 RESID 76 (L): N 118.225 118.225 116.499 1.726 RESID 76 (L): HA 4.307 4.307 4.436 -0.129 RESID 76 (L): C 175.358 175.358 176.272 -0.914 RESID 76 (L): CA 55.378 55.378 55.573 -0.195 RESID 76 (L): CB 43.436 43.436 42.643 0.793 RESID 76 (L): H 7.130 7.130 7.503 -0.373 RESID 77 (A): N 122.753 122.753 119.460 3.293 RESID 77 (A): HA 4.446 4.446 4.645 -0.199 RESID 77 (A): C 173.976 173.976 174.847 -0.871 RESID 77 (A): CA 49.422 49.422 49.338 0.084 RESID 77 (A): CB 17.383 17.383 18.659 -1.276 RESID 77 (A): H 7.784 7.784 7.681 0.103 RESID 78 (P): HA 4.386 4.386 4.394 -0.008 RESID 78 (P): C 177.311 177.311 176.939 0.372 RESID 78 (P): CA 64.598 64.598 64.132 0.466 RESID 78 (P): CB 32.141 32.141 31.740 0.401 RESID 79 (N): N 111.571 111.571 115.549 -3.978 RESID 79 (N): HA 4.754 4.754 4.700 0.054 RESID 79 (N): C 175.765 175.765 175.801 -0.036 RESID 79 (N): CA 53.162 53.162 53.412 -0.250 RESID 79 (N): CB 37.882 37.882 39.403 -1.521 RESID 79 (N): H 7.868 7.868 7.779 0.089 RESID 80 (L): N 119.219 119.219 119.008 0.211 RESID 80 (L): HA 4.368 4.368 4.233 0.135 RESID 80 (L): C 175.715 175.715 176.130 -0.415 RESID 80 (L): CA 53.849 53.849 53.928 -0.079 RESID 80 (L): CB 43.172 43.172 42.795 0.377 RESID 80 (L): H 7.176 7.176 7.337 -0.161 RESID 81 (H): N 123.894 123.894 122.312 1.582 RESID 81 (H): HA 4.742 4.742 4.679 0.063 RESID 81 (H): C 176.185 176.185 174.914 1.271 RESID 81 (H): CA 55.492 55.492 55.350 0.142 RESID 81 (H): CB 33.176 33.176 32.235 0.941 RESID 81 (H): H 9.023 9.023 8.415 0.608 RESID 82 (P): HA 4.013 4.013 4.228 -0.215 RESID 82 (P): C 178.774 178.774 178.206 0.568 RESID 82 (P): CA 66.395 66.395 65.277 1.118 RESID 82 (P): CB 32.035 32.035 31.933 0.102 RESID 83 (E): N 120.128 120.128 119.194 0.934 RESID 83 (E): HA 4.410 4.410 4.261 0.149 RESID 83 (E): C 181.651 181.651 178.676 2.975 RESID 83 (E): CA 59.229 59.229 58.774 0.455 RESID 83 (E): CB 29.296 29.296 29.590 -0.294 RESID 83 (E): H 11.938 11.938 8.397 3.541 RESID 84 (Q): N 117.052 117.052 119.790 -2.738 RESID 84 (Q): HA 3.981 3.981 3.925 0.056 RESID 84 (Q): C 179.958 179.958 178.701 1.257 RESID 84 (Q): CA 58.950 58.950 58.791 0.159 RESID 84 (Q): CB 30.670 30.670 28.581 2.089 RESID 84 (Q): H 7.467 7.467 7.542 -0.075 RESID 85 (I): N 120.448 120.448 120.217 0.231 RESID 85 (I): HA 3.333 3.333 3.705 -0.372 RESID 85 (I): C 176.960 176.960 177.457 -0.497 RESID 85 (I): CA 66.528 66.528 65.749 0.779 RESID 85 (I): CB 37.812 37.812 37.641 0.171 RESID 85 (I): H 7.750 7.750 7.881 -0.131 RESID 86 (R): N 119.593 119.593 119.481 0.112 RESID 86 (R): HA 3.723 3.723 3.878 -0.155 RESID 86 (R): C 177.115 177.115 178.513 -1.398 RESID 86 (R): CA 60.819 60.819 59.529 1.290 RESID 86 (R): CB 30.226 30.226 29.721 0.505 RESID 86 (R): H 8.868 8.868 7.714 1.154 RESID 87 (Y): N 116.869 116.869 119.824 -2.955 RESID 87 (Y): HA 4.500 4.500 4.372 0.128 RESID 87 (Y): C 177.597 177.597 178.349 -0.752 RESID 87 (Y): CA 60.123 60.123 60.320 -0.197 RESID 87 (Y): CB 38.435 38.435 38.239 0.196 RESID 87 (Y): H 7.684 7.684 7.862 -0.178 RESID 88 (S): N 110.655 110.655 116.358 -5.703 RESID 88 (S): HA 4.155 4.155 3.932 0.223 RESID 88 (S): C 177.666 177.666 176.729 0.937 RESID 88 (S): CA 61.207 61.207 62.602 -1.395 RESID 88 (S): CB 62.880 62.880 62.930 -0.050 RESID 88 (S): H 7.510 7.510 8.361 -0.851 RESID 89 (L): N 119.356 119.356 122.102 -2.746 RESID 89 (L): HA 4.193 4.193 4.110 0.083 RESID 89 (L): C 180.057 180.057 179.948 0.109 RESID 89 (L): CA 57.377 57.377 57.818 -0.441 RESID 89 (L): CB 43.345 43.345 41.682 1.663 RESID 89 (L): H 8.522 8.522 8.682 -0.160 RESID 90 (E): N 120.190 120.190 119.142 1.048 RESID 90 (E): HA 4.116 4.116 4.220 -0.104 RESID 90 (E): C 177.812 177.812 179.248 -1.436 RESID 90 (E): CA 59.042 59.042 59.316 -0.274 RESID 90 (E): CB 29.992 29.992 29.336 0.656 RESID 90 (E): H 8.511 8.511 7.961 0.550 RESID 91 (N): N 115.736 115.736 118.185 -2.449 RESID 91 (N): HA 4.686 4.686 4.581 0.105 RESID 91 (N): C 177.109 177.109 178.032 -0.923 RESID 91 (N): CA 55.690 55.690 56.176 -0.486 RESID 91 (N): CB 40.486 40.486 38.861 1.625 RESID 91 (N): H 7.465 7.465 7.867 -0.402 RESID 92 (T): N 110.330 110.330 111.651 -1.321 RESID 92 (T): HA 4.142 4.142 4.312 -0.170 RESID 92 (T): C 176.599 176.599 176.092 0.507 RESID 92 (T): CA 62.581 62.581 64.355 -1.774 RESID 92 (T): CB 70.198 70.198 69.441 0.757 RESID 92 (T): H 9.251 9.251 8.362 0.889 RESID 93 (G): N 112.211 112.211 109.990 2.221 RESID 93 (G): C 174.132 174.132 173.722 0.410 RESID 93 (G): CA 45.671 45.671 44.922 0.749 RESID 93 (G): H 8.682 8.682 7.958 0.724 RESID 94 (S): N 111.808 111.808 114.511 -2.703 RESID 94 (S): HA 4.784 4.784 4.744 0.040 RESID 94 (S): C 173.862 173.862 174.508 -0.646 RESID 94 (S): CA 56.221 56.221 56.154 0.067 RESID 94 (S): CB 64.454 64.454 65.868 -1.414 RESID 94 (S): H 8.058 8.058 7.620 0.438 RESID 95 (V): N 129.818 129.818 125.964 3.854 RESID 95 (V): HA 3.357 3.357 3.635 -0.278 RESID 95 (V): C 176.909 176.909 177.430 -0.521 RESID 95 (V): CA 66.806 66.806 67.207 -0.400 RESID 95 (V): CB 32.319 32.319 31.837 0.482 RESID 95 (V): H 8.983 8.983 8.939 0.044 RESID 96 (E): N 117.745 117.745 120.208 -2.463 RESID 96 (E): HA 3.824 3.824 4.023 -0.199 RESID 96 (E): C 179.126 179.126 178.326 0.800 RESID 96 (E): CA 60.825 60.825 59.566 1.259 RESID 96 (E): CB 29.009 29.009 28.464 0.545 RESID 96 (E): H 8.673 8.673 8.615 0.058 RESID 97 (E): N 120.049 120.049 118.920 1.129 RESID 97 (E): HA 4.146 4.146 4.076 0.070 RESID 97 (E): C 178.947 178.947 178.809 0.138 RESID 97 (E): CA 58.941 58.941 59.464 -0.523 RESID 97 (E): CB 29.744 29.744 29.216 0.528 RESID 97 (E): H 8.125 8.125 8.529 -0.404 RESID 98 (T): N 118.623 118.623 116.497 2.126 RESID 98 (T): HA 3.805 3.805 4.069 -0.264 RESID 98 (T): C 175.676 175.676 176.695 -1.019 RESID 98 (T): CA 70.162 70.162 67.319 2.843 RESID 98 (T): CB 69.317 69.317 68.591 0.726 RESID 98 (T): H 8.038 8.038 7.636 0.402 RESID 99 (V): N 120.683 120.683 121.026 -0.343 RESID 99 (V): HA 3.541 3.541 3.819 -0.278 RESID 99 (V): C 177.456 177.456 177.659 -0.203 RESID 99 (V): CA 67.924 67.924 66.239 1.685 RESID 99 (V): CB 31.566 31.566 30.886 0.680 RESID 99 (V): H 8.724 8.724 8.479 0.245 RESID 100 (E): N 120.914 120.914 119.867 1.047 RESID 100 (E): HA 4.014 4.014 4.081 -0.067 RESID 100 (E): C 179.857 179.857 179.382 0.475 RESID 100 (E): CA 60.220 60.220 59.984 0.236 RESID 100 (E): CB 29.208 29.208 29.555 -0.347 RESID 100 (E): H 8.324 8.324 8.338 -0.014 RESID 101 (R): N 118.451 118.451 117.898 0.553 RESID 101 (R): HA 3.873 3.873 4.229 -0.356 RESID 101 (R): C 178.078 178.078 178.038 0.040 RESID 101 (R): CA 59.978 59.978 58.935 1.042 RESID 101 (R): CB 29.946 29.946 29.910 0.036 RESID 101 (R): H 8.197 8.197 8.323 -0.126 RESID 102 (Y): N 119.888 119.888 123.751 -3.863 RESID 102 (Y): HA 4.475 4.475 4.300 0.175 RESID 102 (Y): C 180.056 180.056 177.994 2.062 RESID 102 (Y): CA 61.526 61.526 61.171 0.355 RESID 102 (Y): CB 37.516 37.516 38.386 -0.870 RESID 102 (Y): H 8.180 8.180 8.120 0.060 RESID 103 (L): N 122.091 122.091 119.007 3.084 RESID 103 (L): HA 3.831 3.831 3.577 0.254 RESID 103 (L): C 178.973 178.973 178.020 0.953 RESID 103 (L): CA 57.425 57.425 57.478 -0.053 RESID 103 (L): CB 41.622 41.622 41.329 0.293 RESID 103 (L): H 9.050 9.050 8.208 0.842 RESID 104 (R): N 116.388 116.388 119.171 -2.783 RESID 104 (R): HA 4.376 4.376 4.338 0.038 RESID 104 (R): C 176.877 176.877 177.256 -0.379 RESID 104 (R): CA 56.572 56.572 55.951 0.621 RESID 104 (R): CB 30.478 30.478 30.596 -0.118 RESID 104 (R): H 7.888 7.888 7.706 0.182 RESID 105 (G): N 107.432 107.432 108.238 -0.806 RESID 105 (G): C 174.796 174.796 174.332 0.464 RESID 105 (G): CA 45.332 45.332 44.716 0.616 RESID 105 (G): H 7.688 7.688 7.888 -0.200 RESID 106 (D): N 121.505 121.505 120.448 1.057 RESID 106 (D): HA 4.381 4.381 4.625 -0.244 RESID 106 (D): C 175.595 175.595 176.487 -0.892 RESID 106 (D): CA 55.037 55.037 54.691 0.346 RESID 106 (D): CB 40.571 40.571 42.161 -1.591 RESID 106 (D): H 7.878 7.878 8.224 -0.346 RESID 107 (E): N 119.581 119.581 118.588 0.993 RESID 107 (E): HA 4.382 4.382 4.480 -0.098 RESID 107 (E): C 177.123 177.123 175.533 1.590 RESID 107 (E): CA 56.475 56.475 56.526 -0.051 RESID 107 (E): CB 30.522 30.522 30.405 0.117 RESID 107 (E): H 8.394 8.394 8.456 -0.062 RESID 108 (F): N 126.975 126.975 120.820 6.155 RESID 108 (F): HA 4.622 4.622 4.770 -0.148 RESID 108 (F): C 176.186 176.186 175.290 0.896 RESID 108 (F): CA 57.230 57.230 57.323 -0.093 RESID 108 (F): CB 40.244 40.244 40.678 -0.434 RESID 108 (F): H 9.373 9.373 8.654 0.719 RESID 109 (S): N 121.198 121.198 119.740 1.458 RESID 109 (S): HA 4.582 4.582 4.615 -0.033 RESID 109 (S): C 175.060 175.060 173.093 1.967 RESID 109 (S): CA 58.928 58.928 58.088 0.840 RESID 109 (S): CB 64.213 64.213 64.453 -0.240 RESID 109 (S): H 8.694 8.694 8.315 0.379 RESID 110 (F): N 121.734 121.734 119.287 2.447 RESID 110 (F): HA 4.187 4.187 4.623 -0.436 RESID 110 (F): C 172.930 172.930 173.592 -0.662 RESID 110 (F): CA 57.749 57.749 55.562 2.187 RESID 110 (F): CB 38.497 38.497 40.419 -1.922 RESID 110 (F): H 8.965 8.965 8.367 0.598 RESID 111 (P): HA 3.349 3.349 3.263 0.086 RESID 111 (P): CA 61.072 61.072 61.171 -0.099 RESID 112 (P): HA 4.318 4.318 4.223 0.095 RESID 112 (P): C 177.703 177.703 178.011 -0.308 RESID 112 (P): CA 63.589 63.589 63.706 -0.117 RESID 112 (P): CB 31.758 31.758 31.891 -0.133 RESID 113 (G): N 110.960 110.960 109.619 1.341 RESID 113 (G): C 174.074 174.074 175.445 -1.371 RESID 113 (G): CA 45.160 45.160 45.555 -0.395 RESID 113 (G): H 8.682 8.682 8.718 -0.036 RESID 114 (F): N 120.992 120.992 122.025 -1.033 RESID 114 (F): HA 4.310 4.310 4.223 0.087 RESID 114 (F): C 174.567 174.567 176.731 -2.164 RESID 114 (F): CA 59.324 59.324 60.142 -0.819 RESID 114 (F): CB 40.149 40.149 39.484 0.665 RESID 114 (F): H 7.771 7.771 7.693 0.078 N HA C CA CB H RESID 43 (M): 0.431 -0.040 -0.591 -0.281 -0.210 0.455 RESID 44 (G): -0.677 ----- -2.352 -0.219 ----- -0.283 RESID 45 (P): ----- 0.125 0.185 -0.602 0.005 ----- RESID 46 (Q): 2.728 0.053 0.005 0.162 0.559 0.482 RESID 47 (G): 1.006 ----- -0.236 -0.225 ----- 0.443 RESID 48 (S): -1.815 -0.315 -0.109 2.020 -0.269 0.052 RESID 49 (T): -0.017 0.033 0.468 0.368 2.018 -0.158 RESID 50 (Q): 0.817 0.075 -0.002 0.515 -0.335 0.500 RESID 51 (N): 1.074 0.115 0.665 -0.255 0.287 -0.120 RESID 52 (A): -2.855 -0.445 2.321 1.206 -1.279 -0.225 RESID 53 (L): -0.199 -0.395 1.865 1.143 -2.297 -0.039 RESID 54 (R): -0.328 -0.003 0.377 0.018 0.153 -0.338 RESID 55 (R): -2.051 0.184 0.811 -0.178 -0.099 -0.066 RESID 56 (T): -3.908 -0.093 1.031 -0.236 0.721 -0.112 RESID 57 (G): -2.847 ----- -0.226 -0.000 ----- 0.104 RESID 58 (R): 1.085 -0.311 -0.078 1.071 -1.062 0.315 RESID 59 (V): 0.082 0.224 0.083 -0.075 0.774 0.046 RESID 60 (N): -0.881 0.091 0.210 0.386 0.077 0.219 RESID 61 (G): 2.752 ----- 0.912 0.688 ----- 0.053 RESID 62 (G): -0.557 ----- 0.548 0.357 ----- 0.923 RESID 63 (H): -0.679 -0.162 -0.178 1.010 -1.847 0.394 RESID 64 (P): ----- -0.130 -0.132 0.237 -0.119 ----- RESID 65 (V): 5.290 -0.412 0.738 2.765 -0.167 0.239 RESID 66 (T): 4.284 0.145 0.591 -0.333 0.076 -0.351 RESID 67 (T): -1.154 -0.080 -0.245 0.120 -0.017 0.308 RESID 68 (Q): 1.261 -0.172 0.621 0.970 0.148 -0.485 RESID 69 (M): 1.438 -0.259 -0.752 0.670 2.870 -0.144 RESID 70 (V): -0.759 -0.260 -0.004 -0.504 0.605 -0.230 RESID 71 (E): 0.235 0.010 -0.124 -0.205 0.730 0.120 RESID 72 (T): -0.950 -0.071 0.049 0.318 0.043 0.258 RESID 73 (V): -1.992 -0.088 -0.627 -0.329 -0.498 -0.303 RESID 74 (Q): 1.191 -0.301 -0.608 0.169 0.990 0.440 RESID 75 (N): -4.320 -0.089 -1.439 -0.297 0.438 -0.850 RESID 76 (L): 1.726 -0.129 -0.914 -0.195 0.793 -0.373 RESID 77 (A): 3.293 -0.199 -0.871 0.084 -1.276 0.103 RESID 78 (P): ----- -0.008 0.372 0.466 0.401 ----- RESID 79 (N): -3.978 0.054 -0.036 -0.250 -1.521 0.089 RESID 80 (L): 0.211 0.135 -0.415 -0.079 0.377 -0.161 RESID 81 (H): 1.582 0.063 1.271 0.142 0.941 0.608 RESID 82 (P): ----- -0.215 0.568 1.118 0.102 ----- RESID 83 (E): 0.934 0.149 2.975 0.455 -0.294 3.541 RESID 84 (Q): -2.738 0.056 1.257 0.159 2.089 -0.075 RESID 85 (I): 0.231 -0.372 -0.497 0.779 0.171 -0.131 RESID 86 (R): 0.112 -0.155 -1.398 1.290 0.505 1.154 RESID 87 (Y): -2.955 0.128 -0.752 -0.197 0.196 -0.178 RESID 88 (S): -5.703 0.223 0.937 -1.395 -0.050 -0.851 RESID 89 (L): -2.746 0.083 0.109 -0.441 1.663 -0.160 RESID 90 (E): 1.048 -0.104 -1.436 -0.274 0.656 0.550 RESID 91 (N): -2.449 0.105 -0.923 -0.486 1.625 -0.402 RESID 92 (T): -1.321 -0.170 0.507 -1.774 0.757 0.889 RESID 93 (G): 2.221 ----- 0.410 0.749 ----- 0.724 RESID 94 (S): -2.703 0.040 -0.646 0.067 -1.414 0.438 RESID 95 (V): 3.854 -0.278 -0.521 -0.400 0.482 0.044 RESID 96 (E): -2.463 -0.199 0.800 1.259 0.545 0.058 RESID 97 (E): 1.129 0.070 0.138 -0.523 0.528 -0.404 RESID 98 (T): 2.126 -0.264 -1.019 2.843 0.726 0.402 RESID 99 (V): -0.343 -0.278 -0.203 1.685 0.680 0.245 RESID 100 (E): 1.047 -0.067 0.475 0.236 -0.347 -0.014 RESID 101 (R): 0.553 -0.356 0.040 1.042 0.036 -0.126 RESID 102 (Y): -3.863 0.175 2.062 0.355 -0.870 0.060 RESID 103 (L): 3.084 0.254 0.953 -0.053 0.293 0.842 RESID 104 (R): -2.783 0.038 -0.379 0.621 -0.118 0.182 RESID 105 (G): -0.806 ----- 0.464 0.616 ----- -0.200 RESID 106 (D): 1.057 -0.244 -0.892 0.346 -1.591 -0.346 RESID 107 (E): 0.993 -0.098 1.590 -0.051 0.117 -0.062 RESID 108 (F): 6.155 -0.148 0.896 -0.093 -0.434 0.719 RESID 109 (S): 1.458 -0.033 1.967 0.840 -0.240 0.379 RESID 110 (F): 2.447 -0.436 -0.662 2.187 -1.922 0.598 RESID 111 (P): ----- 0.086 ----- -0.099 ----- ----- RESID 112 (P): ----- 0.095 -0.308 -0.117 -0.133 ----- RESID 113 (G): 1.341 ----- -1.371 -0.395 ----- -0.036 RESID 114 (F): -1.033 0.087 -2.164 -0.819 0.665 0.078 DATA CS_STAT_INFO N RMS: 2.335 ppm Count: 66 Average Difference: 0.024 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 81 Average Difference: 0.027 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 72 Average Difference: -0.084 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 0.848 ppm Count: 73 Average Difference: -0.280 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 64 Average Difference: -0.118 +/- 0.951 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 66 Average Difference: -0.149 +/- 0.583 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.582 -0.225 RESID 42 (A): C 177.825 177.825 177.108 0.717 RESID 42 (A): CA 52.674 52.674 51.873 0.801 RESID 42 (A): CB 19.452 19.452 20.549 -1.097 RESID 43 (M): N 119.667 119.667 122.227 -2.560 RESID 43 (M): HA 4.549 4.549 4.641 -0.092 RESID 43 (M): C 176.478 176.478 175.545 0.933 RESID 43 (M): CA 55.344 55.344 54.160 1.183 RESID 43 (M): CB 33.129 33.129 29.985 3.144 RESID 43 (M): H 8.507 8.507 8.456 0.051 RESID 44 (G): N 110.244 110.244 111.227 -0.983 RESID 44 (G): C 172.009 172.009 172.311 -0.302 RESID 44 (G): CA 44.642 44.642 45.382 -0.740 RESID 44 (G): H 8.251 8.251 8.208 0.043 RESID 45 (P): HA 4.433 4.433 4.306 0.127 RESID 45 (P): C 177.510 177.510 176.189 1.321 RESID 45 (P): CA 63.405 63.405 63.561 -0.156 RESID 45 (P): CB 32.106 32.106 31.328 0.778 RESID 46 (Q): N 120.607 120.607 122.053 -1.446 RESID 46 (Q): HA 4.346 4.346 4.492 -0.146 RESID 46 (Q): C 176.687 176.687 175.235 1.452 RESID 46 (Q): CA 56.056 56.056 55.685 0.371 RESID 46 (Q): CB 29.423 29.423 31.475 -2.052 RESID 46 (Q): H 8.628 8.628 8.175 0.453 RESID 47 (G): N 110.011 110.011 111.537 -1.526 RESID 47 (G): C 174.308 174.308 173.085 1.223 RESID 47 (G): CA 45.434 45.434 45.856 -0.422 RESID 47 (G): H 8.411 8.411 8.616 -0.205 RESID 48 (S): N 115.646 115.646 116.192 -0.546 RESID 48 (S): HA 4.542 4.542 4.703 -0.161 RESID 48 (S): C 175.288 175.288 173.583 1.705 RESID 48 (S): CA 58.437 58.437 57.081 1.356 RESID 48 (S): CB 63.965 63.965 65.197 -1.232 RESID 48 (S): H 8.284 8.284 7.869 0.415 RESID 49 (T): N 115.928 115.928 114.221 1.707 RESID 49 (T): HA 4.343 4.343 4.184 0.160 RESID 49 (T): C 174.948 174.948 174.875 0.073 RESID 49 (T): CA 62.294 62.294 63.498 -1.204 RESID 49 (T): CB 69.614 69.614 69.027 0.587 RESID 49 (T): H 8.282 8.282 8.235 0.047 RESID 50 (Q): N 122.155 122.155 118.917 3.238 RESID 50 (Q): HA 4.387 4.387 4.051 0.336 RESID 50 (Q): C 176.071 176.071 175.097 0.974 RESID 50 (Q): CA 56.390 56.390 56.565 -0.175 RESID 50 (Q): CB 29.226 29.226 26.185 3.041 RESID 50 (Q): H 8.401 8.401 8.767 -0.366 RESID 51 (N): N 119.604 119.604 117.099 2.505 RESID 51 (N): HA 4.638 4.638 4.543 0.095 RESID 51 (N): C 175.275 175.275 175.389 -0.114 RESID 51 (N): CA 53.650 53.650 53.751 -0.101 RESID 51 (N): CB 38.857 38.857 38.914 -0.057 RESID 51 (N): H 8.395 8.395 7.661 0.734 RESID 52 (A): N 124.054 124.054 127.001 -2.947 RESID 52 (A): HA 4.262 4.262 4.399 -0.137 RESID 52 (A): C 177.915 177.915 176.371 1.544 RESID 52 (A): CA 53.091 53.091 52.339 0.752 RESID 52 (A): CB 19.174 19.174 18.942 0.232 RESID 52 (A): H 8.227 8.227 8.462 -0.235 RESID 53 (L): N 120.325 120.325 123.468 -3.143 RESID 53 (L): HA 4.292 4.292 4.822 -0.530 RESID 53 (L): C 177.531 177.531 176.292 1.239 RESID 53 (L): CA 55.443 55.443 54.378 1.065 RESID 53 (L): CB 42.207 42.207 44.337 -2.130 RESID 53 (L): H 8.097 8.097 8.520 -0.423 RESID 54 (R): N 121.409 121.409 120.389 1.020 RESID 54 (R): HA 4.333 4.333 4.691 -0.358 RESID 54 (R): C 176.332 176.332 175.581 0.751 RESID 54 (R): CA 56.187 56.187 55.223 0.964 RESID 54 (R): CB 30.736 30.736 31.025 -0.289 RESID 54 (R): H 8.155 8.155 8.284 -0.129 RESID 55 (R): N 122.380 122.380 121.980 0.400 RESID 55 (R): HA 4.418 4.418 4.580 -0.162 RESID 55 (R): C 176.563 176.563 175.571 0.992 RESID 55 (R): CA 56.289 56.289 55.815 0.474 RESID 55 (R): CB 30.838 30.838 29.803 1.035 RESID 55 (R): H 8.389 8.389 8.485 -0.096 RESID 56 (T): N 114.693 114.693 119.078 -4.385 RESID 56 (T): HA 4.372 4.372 4.381 -0.009 RESID 56 (T): C 175.062 175.062 175.286 -0.224 RESID 56 (T): CA 61.926 61.926 62.644 -0.718 RESID 56 (T): CB 70.016 70.016 69.688 0.328 RESID 56 (T): H 8.204 8.204 8.350 -0.146 RESID 57 (G): N 111.042 111.042 112.513 -1.471 RESID 57 (G): C 173.868 173.868 173.140 0.728 RESID 57 (G): CA 45.291 45.291 44.460 0.831 RESID 57 (G): H 8.424 8.424 8.043 0.381 RESID 58 (R): N 120.824 120.824 121.651 -0.827 RESID 58 (R): HA 4.386 4.386 4.689 -0.303 RESID 58 (R): C 176.522 176.522 176.613 -0.091 RESID 58 (R): CA 56.111 56.111 55.658 0.452 RESID 58 (R): CB 31.074 31.074 30.916 0.158 RESID 58 (R): H 8.232 8.232 8.411 -0.179 RESID 59 (V): N 121.437 121.437 120.512 0.925 RESID 59 (V): HA 4.120 4.120 4.017 0.103 RESID 59 (V): C 176.022 176.022 176.172 -0.150 RESID 59 (V): CA 62.413 62.413 62.682 -0.269 RESID 59 (V): CB 32.815 32.815 31.743 1.072 RESID 59 (V): H 8.307 8.307 8.460 -0.153 RESID 60 (N): N 122.487 122.487 117.975 4.512 RESID 60 (N): HA 4.737 4.737 4.514 0.223 RESID 60 (N): C 175.521 175.521 176.584 -1.063 RESID 60 (N): CA 53.375 53.375 55.245 -1.870 RESID 60 (N): CB 39.098 39.098 38.720 0.378 RESID 60 (N): H 8.593 8.593 8.041 0.552 RESID 61 (G): N 109.681 109.681 106.816 2.865 RESID 61 (G): C 174.361 174.361 174.235 0.126 RESID 61 (G): CA 45.499 45.499 45.009 0.490 RESID 61 (G): H 8.407 8.407 8.359 0.048 RESID 62 (G): N 108.197 108.197 110.742 -2.545 RESID 62 (G): C 173.866 173.866 173.401 0.465 RESID 62 (G): CA 45.112 45.112 44.182 0.930 RESID 62 (G): H 8.209 8.209 7.779 0.430 RESID 63 (H): N 121.370 121.370 119.113 2.257 RESID 63 (H): HA 4.799 4.799 4.745 0.054 RESID 63 (H): C 173.562 173.562 174.349 -0.787 RESID 63 (H): CA 54.846 54.846 55.505 -0.659 RESID 63 (H): CB 30.172 30.172 30.436 -0.264 RESID 63 (H): H 8.587 8.587 8.245 0.342 RESID 64 (P): HA 4.461 4.461 4.443 0.018 RESID 64 (P): C 176.406 176.406 176.368 0.038 RESID 64 (P): CA 63.088 63.088 62.943 0.145 RESID 64 (P): CB 32.003 32.003 32.264 -0.261 RESID 65 (V): N 122.214 122.214 118.124 4.090 RESID 65 (V): HA 4.354 4.354 4.564 -0.210 RESID 65 (V): C 176.217 176.217 175.056 1.161 RESID 65 (V): CA 62.233 62.233 60.563 1.669 RESID 65 (V): CB 34.354 34.354 33.603 0.751 RESID 65 (V): H 8.436 8.436 7.948 0.488 RESID 66 (T): N 118.215 118.215 112.134 6.081 RESID 66 (T): HA 4.844 4.844 4.716 0.128 RESID 66 (T): C 175.632 175.632 175.067 0.565 RESID 66 (T): CA 59.250 59.250 60.243 -0.993 RESID 66 (T): CB 71.632 71.632 71.247 0.385 RESID 66 (T): H 7.765 7.765 8.024 -0.259 RESID 67 (T): N 116.809 116.809 117.015 -0.206 RESID 67 (T): HA 3.846 3.846 3.975 -0.129 RESID 67 (T): C 176.323 176.323 176.466 -0.143 RESID 67 (T): CA 66.206 66.206 66.166 0.040 RESID 67 (T): CB 68.417 68.417 68.594 -0.177 RESID 67 (T): H 8.901 8.901 8.539 0.362 RESID 68 (Q): N 120.255 120.255 119.236 1.019 RESID 68 (Q): HA 4.083 4.083 4.287 -0.204 RESID 68 (Q): C 179.056 179.056 178.226 0.830 RESID 68 (Q): CA 59.654 59.654 58.746 0.908 RESID 68 (Q): CB 27.931 27.931 27.541 0.390 RESID 68 (Q): H 8.290 8.290 8.766 -0.476 RESID 69 (M): N 120.434 120.434 118.717 1.717 RESID 69 (M): HA 3.918 3.918 4.173 -0.255 RESID 69 (M): C 177.390 177.390 178.183 -0.793 RESID 69 (M): CA 59.757 59.757 58.913 0.843 RESID 69 (M): CB 35.178 35.178 32.169 3.009 RESID 69 (M): H 7.718 7.718 7.641 0.077 RESID 70 (V): N 118.137 118.137 119.080 -0.943 RESID 70 (V): HA 3.334 3.334 3.577 -0.243 RESID 70 (V): C 177.985 177.985 177.851 0.134 RESID 70 (V): CA 66.374 66.374 67.213 -0.839 RESID 70 (V): CB 31.689 31.689 31.158 0.531 RESID 70 (V): H 7.322 7.322 7.434 -0.112 RESID 71 (E): N 118.717 118.717 118.732 -0.015 RESID 71 (E): HA 3.932 3.932 3.935 -0.003 RESID 71 (E): C 178.984 178.984 179.219 -0.235 RESID 71 (E): CA 59.328 59.328 59.432 -0.104 RESID 71 (E): CB 29.582 29.582 28.899 0.683 RESID 71 (E): H 8.446 8.446 8.100 0.346 RESID 72 (T): N 116.413 116.413 117.476 -1.063 RESID 72 (T): HA 3.885 3.885 3.960 -0.075 RESID 72 (T): C 176.837 176.837 176.791 0.046 RESID 72 (T): CA 66.924 66.924 66.510 0.414 RESID 72 (T): CB 68.594 68.594 68.565 0.029 RESID 72 (T): H 8.055 8.055 8.445 -0.390 RESID 73 (V): N 119.440 119.440 121.365 -1.925 RESID 73 (V): HA 3.361 3.361 3.516 -0.155 RESID 73 (V): C 177.119 177.119 177.696 -0.577 RESID 73 (V): CA 66.473 66.473 66.995 -0.522 RESID 73 (V): CB 30.913 30.913 31.200 -0.287 RESID 73 (V): H 7.521 7.521 7.822 -0.301 RESID 74 (Q): N 120.105 120.105 118.884 1.221 RESID 74 (Q): HA 3.641 3.641 3.929 -0.288 RESID 74 (Q): C 177.761 177.761 178.371 -0.610 RESID 74 (Q): CA 58.724 58.724 58.728 -0.005 RESID 74 (Q): CB 29.297 29.297 28.340 0.957 RESID 74 (Q): H 8.884 8.884 8.307 0.577 RESID 75 (N): N 113.460 113.460 117.586 -4.126 RESID 75 (N): HA 4.362 4.362 4.439 -0.077 RESID 75 (N): C 176.122 176.122 177.485 -1.363 RESID 75 (N): CA 55.491 55.491 55.776 -0.285 RESID 75 (N): CB 38.972 38.972 38.627 0.345 RESID 75 (N): H 7.472 7.472 8.197 -0.725 RESID 76 (L): N 118.225 118.225 117.028 1.197 RESID 76 (L): HA 4.307 4.307 4.440 -0.133 RESID 76 (L): C 175.358 175.358 176.659 -1.301 RESID 76 (L): CA 55.378 55.378 55.719 -0.341 RESID 76 (L): CB 43.436 43.436 42.639 0.797 RESID 76 (L): H 7.130 7.130 7.564 -0.434 RESID 77 (A): N 122.753 122.753 119.486 3.267 RESID 77 (A): HA 4.446 4.446 4.477 -0.031 RESID 77 (A): C 173.976 173.976 175.122 -1.146 RESID 77 (A): CA 49.422 49.422 49.250 0.172 RESID 77 (A): CB 17.383 17.383 18.467 -1.084 RESID 77 (A): H 7.784 7.784 7.779 0.005 RESID 78 (P): HA 4.386 4.386 4.432 -0.046 RESID 78 (P): C 177.311 177.311 176.744 0.567 RESID 78 (P): CA 64.598 64.598 63.890 0.708 RESID 78 (P): CB 32.141 32.141 31.763 0.378 RESID 79 (N): N 111.571 111.571 115.965 -4.394 RESID 79 (N): HA 4.754 4.754 4.699 0.055 RESID 79 (N): C 175.765 175.765 175.495 0.270 RESID 79 (N): CA 53.162 53.162 53.573 -0.411 RESID 79 (N): CB 37.882 37.882 39.336 -1.454 RESID 79 (N): H 7.868 7.868 8.385 -0.517 RESID 80 (L): N 119.219 119.219 119.962 -0.743 RESID 80 (L): HA 4.368 4.368 4.369 -0.001 RESID 80 (L): C 175.715 175.715 175.713 0.002 RESID 80 (L): CA 53.849 53.849 54.114 -0.265 RESID 80 (L): CB 43.172 43.172 43.481 -0.309 RESID 80 (L): H 7.176 7.176 7.321 -0.145 RESID 81 (H): N 123.894 123.894 121.005 2.889 RESID 81 (H): HA 4.742 4.742 4.816 -0.074 RESID 81 (H): C 176.185 176.185 174.461 1.724 RESID 81 (H): CA 55.492 55.492 54.940 0.552 RESID 81 (H): CB 33.176 33.176 32.974 0.202 RESID 81 (H): H 9.023 9.023 9.014 0.009 RESID 82 (P): HA 4.013 4.013 4.372 -0.359 RESID 82 (P): C 178.774 178.774 178.579 0.195 RESID 82 (P): CA 66.395 66.395 65.427 0.968 RESID 82 (P): CB 32.035 32.035 32.281 -0.246 RESID 83 (E): N 120.128 120.128 119.009 1.119 RESID 83 (E): HA 4.410 4.410 4.165 0.245 RESID 83 (E): C 181.651 181.651 178.777 2.874 RESID 83 (E): CA 59.229 59.229 59.309 -0.080 RESID 83 (E): CB 29.296 29.296 29.628 -0.332 RESID 83 (E): H 11.938 11.938 8.441 3.497 RESID 84 (Q): N 117.052 117.052 119.316 -2.264 RESID 84 (Q): HA 3.981 3.981 3.890 0.091 RESID 84 (Q): C 179.958 179.958 178.807 1.151 RESID 84 (Q): CA 58.950 58.950 58.658 0.292 RESID 84 (Q): CB 30.670 30.670 28.544 2.126 RESID 84 (Q): H 7.467 7.467 7.616 -0.149 RESID 85 (I): N 120.448 120.448 120.773 -0.325 RESID 85 (I): HA 3.333 3.333 3.770 -0.437 RESID 85 (I): C 176.960 176.960 178.122 -1.162 RESID 85 (I): CA 66.528 66.528 65.391 1.137 RESID 85 (I): CB 37.812 37.812 37.696 0.116 RESID 85 (I): H 7.750 7.750 7.672 0.078 RESID 86 (R): N 119.593 119.593 119.595 -0.002 RESID 86 (R): HA 3.723 3.723 3.875 -0.152 RESID 86 (R): C 177.115 177.115 178.366 -1.251 RESID 86 (R): CA 60.819 60.819 59.589 1.230 RESID 86 (R): CB 30.226 30.226 29.710 0.516 RESID 86 (R): H 8.868 8.868 7.626 1.242 RESID 87 (Y): N 116.869 116.869 120.696 -3.827 RESID 87 (Y): HA 4.500 4.500 4.571 -0.071 RESID 87 (Y): C 177.597 177.597 178.233 -0.636 RESID 87 (Y): CA 60.123 60.123 60.228 -0.105 RESID 87 (Y): CB 38.435 38.435 38.565 -0.130 RESID 87 (Y): H 7.684 7.684 7.887 -0.203 RESID 88 (S): N 110.655 110.655 115.955 -5.300 RESID 88 (S): HA 4.155 4.155 3.820 0.335 RESID 88 (S): C 177.666 177.666 176.818 0.848 RESID 88 (S): CA 61.207 61.207 61.740 -0.533 RESID 88 (S): CB 62.880 62.880 63.002 -0.122 RESID 88 (S): H 7.510 7.510 8.492 -0.982 RESID 89 (L): N 119.356 119.356 123.262 -3.906 RESID 89 (L): HA 4.193 4.193 4.181 0.012 RESID 89 (L): C 180.057 180.057 179.702 0.355 RESID 89 (L): CA 57.377 57.377 57.822 -0.445 RESID 89 (L): CB 43.345 43.345 41.760 1.585 RESID 89 (L): H 8.522 8.522 8.825 -0.303 RESID 90 (E): N 120.190 120.190 119.618 0.572 RESID 90 (E): HA 4.116 4.116 4.246 -0.130 RESID 90 (E): C 177.812 177.812 179.358 -1.546 RESID 90 (E): CA 59.042 59.042 59.498 -0.456 RESID 90 (E): CB 29.992 29.992 29.401 0.591 RESID 90 (E): H 8.511 8.511 8.036 0.475 RESID 91 (N): N 115.736 115.736 117.395 -1.659 RESID 91 (N): HA 4.686 4.686 4.500 0.186 RESID 91 (N): C 177.109 177.109 177.847 -0.738 RESID 91 (N): CA 55.690 55.690 55.945 -0.255 RESID 91 (N): CB 40.486 40.486 38.673 1.813 RESID 91 (N): H 7.465 7.465 7.885 -0.420 RESID 92 (T): N 110.330 110.330 110.468 -0.138 RESID 92 (T): HA 4.142 4.142 4.151 -0.009 RESID 92 (T): C 176.599 176.599 176.310 0.289 RESID 92 (T): CA 62.581 62.581 64.098 -1.517 RESID 92 (T): CB 70.198 70.198 69.861 0.338 RESID 92 (T): H 9.251 9.251 8.177 1.074 RESID 93 (G): N 112.211 112.211 111.670 0.541 RESID 93 (G): C 174.132 174.132 173.501 0.631 RESID 93 (G): CA 45.671 45.671 45.076 0.595 RESID 93 (G): H 8.682 8.682 8.403 0.279 RESID 94 (S): N 111.808 111.808 113.842 -2.034 RESID 94 (S): HA 4.784 4.784 4.738 0.046 RESID 94 (S): C 173.862 173.862 174.829 -0.967 RESID 94 (S): CA 56.221 56.221 55.906 0.315 RESID 94 (S): CB 64.454 64.454 65.500 -1.046 RESID 94 (S): H 8.058 8.058 7.269 0.789 RESID 95 (V): N 129.818 129.818 127.684 2.134 RESID 95 (V): HA 3.357 3.357 3.632 -0.275 RESID 95 (V): C 176.909 176.909 177.254 -0.345 RESID 95 (V): CA 66.806 66.806 67.111 -0.304 RESID 95 (V): CB 32.319 32.319 31.997 0.322 RESID 95 (V): H 8.983 8.983 9.080 -0.097 RESID 96 (E): N 117.745 117.745 119.079 -1.334 RESID 96 (E): HA 3.824 3.824 3.861 -0.037 RESID 96 (E): C 179.126 179.126 178.493 0.633 RESID 96 (E): CA 60.825 60.825 59.810 1.015 RESID 96 (E): CB 29.009 29.009 28.762 0.246 RESID 96 (E): H 8.673 8.673 8.281 0.392 RESID 97 (E): N 120.049 120.049 119.468 0.581 RESID 97 (E): HA 4.146 4.146 4.165 -0.019 RESID 97 (E): C 178.947 178.947 178.801 0.146 RESID 97 (E): CA 58.941 58.941 58.797 0.144 RESID 97 (E): CB 29.744 29.744 28.901 0.844 RESID 97 (E): H 8.125 8.125 8.018 0.107 RESID 98 (T): N 118.623 118.623 117.764 0.859 RESID 98 (T): HA 3.805 3.805 4.095 -0.289 RESID 98 (T): C 175.676 175.676 177.240 -1.564 RESID 98 (T): CA 70.162 70.162 67.062 3.100 RESID 98 (T): CB 69.317 69.317 68.789 0.528 RESID 98 (T): H 8.038 8.038 7.553 0.485 RESID 99 (V): N 120.683 120.683 121.371 -0.688 RESID 99 (V): HA 3.541 3.541 3.733 -0.192 RESID 99 (V): C 177.456 177.456 177.558 -0.102 RESID 99 (V): CA 67.924 67.924 66.899 1.025 RESID 99 (V): CB 31.566 31.566 31.582 -0.016 RESID 99 (V): H 8.724 8.724 8.533 0.191 RESID 100 (E): N 120.914 120.914 120.118 0.796 RESID 100 (E): HA 4.014 4.014 4.087 -0.073 RESID 100 (E): C 179.857 179.857 179.301 0.556 RESID 100 (E): CA 60.220 60.220 59.997 0.223 RESID 100 (E): CB 29.208 29.208 29.555 -0.347 RESID 100 (E): H 8.324 8.324 8.191 0.133 RESID 101 (R): N 118.451 118.451 118.349 0.102 RESID 101 (R): HA 3.873 3.873 4.170 -0.297 RESID 101 (R): C 178.078 178.078 178.248 -0.170 RESID 101 (R): CA 59.978 59.978 59.075 0.903 RESID 101 (R): CB 29.946 29.946 29.906 0.040 RESID 101 (R): H 8.197 8.197 8.481 -0.284 RESID 102 (Y): N 119.888 119.888 123.734 -3.846 RESID 102 (Y): HA 4.475 4.475 4.313 0.162 RESID 102 (Y): C 180.056 180.056 178.047 2.009 RESID 102 (Y): CA 61.526 61.526 61.254 0.272 RESID 102 (Y): CB 37.516 37.516 38.415 -0.899 RESID 102 (Y): H 8.180 8.180 8.184 -0.004 RESID 103 (L): N 122.091 122.091 118.747 3.344 RESID 103 (L): HA 3.831 3.831 3.684 0.147 RESID 103 (L): C 178.973 178.973 177.970 1.003 RESID 103 (L): CA 57.425 57.425 57.350 0.075 RESID 103 (L): CB 41.622 41.622 41.349 0.273 RESID 103 (L): H 9.050 9.050 8.414 0.636 RESID 104 (R): N 116.388 116.388 119.379 -2.991 RESID 104 (R): HA 4.376 4.376 4.368 0.008 RESID 104 (R): C 176.877 176.877 177.151 -0.274 RESID 104 (R): CA 56.572 56.572 55.812 0.759 RESID 104 (R): CB 30.478 30.478 30.644 -0.166 RESID 104 (R): H 7.888 7.888 7.680 0.208 RESID 105 (G): N 107.432 107.432 108.102 -0.670 RESID 105 (G): C 174.796 174.796 174.256 0.540 RESID 105 (G): CA 45.332 45.332 44.835 0.497 RESID 105 (G): H 7.688 7.688 7.729 -0.041 RESID 106 (D): N 121.505 121.505 120.563 0.942 RESID 106 (D): HA 4.381 4.381 4.674 -0.293 RESID 106 (D): C 175.595 175.595 176.248 -0.653 RESID 106 (D): CA 55.037 55.037 53.742 1.295 RESID 106 (D): CB 40.571 40.571 42.663 -2.092 RESID 106 (D): H 7.878 7.878 8.122 -0.244 RESID 107 (E): N 119.581 119.581 119.226 0.355 RESID 107 (E): HA 4.382 4.382 4.562 -0.180 RESID 107 (E): C 177.123 177.123 176.177 0.946 RESID 107 (E): CA 56.475 56.475 56.367 0.108 RESID 107 (E): CB 30.522 30.522 30.509 0.013 RESID 107 (E): H 8.394 8.394 8.533 -0.139 RESID 108 (F): N 126.975 126.975 122.608 4.367 RESID 108 (F): HA 4.622 4.622 4.780 -0.158 RESID 108 (F): C 176.186 176.186 175.221 0.965 RESID 108 (F): CA 57.230 57.230 57.440 -0.210 RESID 108 (F): CB 40.244 40.244 40.045 0.199 RESID 108 (F): H 9.373 9.373 8.802 0.571 RESID 109 (S): N 121.198 121.198 118.838 2.360 RESID 109 (S): HA 4.582 4.582 4.789 -0.207 RESID 109 (S): C 175.060 175.060 172.927 2.133 RESID 109 (S): CA 58.928 58.928 57.378 1.550 RESID 109 (S): CB 64.213 64.213 64.953 -0.740 RESID 109 (S): H 8.694 8.694 8.550 0.144 RESID 110 (F): N 121.734 121.734 119.201 2.533 RESID 110 (F): HA 4.187 4.187 4.520 -0.333 RESID 110 (F): C 172.930 172.930 173.408 -0.478 RESID 110 (F): CA 57.749 57.749 55.339 2.410 RESID 110 (F): CB 38.497 38.497 39.509 -1.012 RESID 110 (F): H 8.965 8.965 8.328 0.637 RESID 111 (P): HA 3.349 3.349 3.694 -0.345 RESID 111 (P): CA 61.072 61.072 61.176 -0.104 RESID 112 (P): HA 4.318 4.318 4.201 0.117 RESID 112 (P): C 177.703 177.703 177.781 -0.078 RESID 112 (P): CA 63.589 63.589 63.879 -0.290 RESID 112 (P): CB 31.758 31.758 31.702 0.056 RESID 113 (G): N 110.960 110.960 111.338 -0.378 RESID 113 (G): C 174.074 174.074 174.811 -0.737 RESID 113 (G): CA 45.160 45.160 45.121 0.039 RESID 113 (G): H 8.682 8.682 8.580 0.102 RESID 114 (F): N 120.992 120.992 121.836 -0.844 RESID 114 (F): HA 4.310 4.310 4.306 0.004 RESID 114 (F): C 174.567 174.567 176.375 -1.808 RESID 114 (F): CA 59.324 59.324 59.819 -0.495 RESID 114 (F): CB 40.149 40.149 39.747 0.402 RESID 114 (F): H 7.771 7.771 7.958 -0.187 N HA C CA CB H RESID 43 (M): -2.560 -0.092 0.933 1.183 3.144 0.051 RESID 44 (G): -0.983 ----- -0.302 -0.740 ----- 0.043 RESID 45 (P): ----- 0.127 1.321 -0.156 0.778 ----- RESID 46 (Q): -1.446 -0.146 1.452 0.371 -2.052 0.453 RESID 47 (G): -1.526 ----- 1.223 -0.422 ----- -0.205 RESID 48 (S): -0.546 -0.161 1.705 1.356 -1.232 0.415 RESID 49 (T): 1.707 0.160 0.073 -1.204 0.587 0.047 RESID 50 (Q): 3.238 0.336 0.974 -0.175 3.041 -0.366 RESID 51 (N): 2.505 0.095 -0.114 -0.101 -0.057 0.734 RESID 52 (A): -2.947 -0.137 1.544 0.752 0.232 -0.235 RESID 53 (L): -3.143 -0.530 1.239 1.065 -2.130 -0.423 RESID 54 (R): 1.020 -0.358 0.751 0.964 -0.289 -0.129 RESID 55 (R): 0.400 -0.162 0.992 0.474 1.035 -0.096 RESID 56 (T): -4.385 -0.009 -0.224 -0.718 0.328 -0.146 RESID 57 (G): -1.471 ----- 0.728 0.831 ----- 0.381 RESID 58 (R): -0.827 -0.303 -0.091 0.452 0.158 -0.179 RESID 59 (V): 0.925 0.103 -0.150 -0.269 1.072 -0.153 RESID 60 (N): 4.512 0.223 -1.063 -1.870 0.378 0.552 RESID 61 (G): 2.865 ----- 0.126 0.490 ----- 0.048 RESID 62 (G): -2.545 ----- 0.465 0.930 ----- 0.430 RESID 63 (H): 2.257 0.054 -0.787 -0.659 -0.264 0.342 RESID 64 (P): ----- 0.018 0.038 0.145 -0.261 ----- RESID 65 (V): 4.090 -0.210 1.161 1.669 0.751 0.488 RESID 66 (T): 6.081 0.128 0.565 -0.993 0.385 -0.259 RESID 67 (T): -0.206 -0.129 -0.143 0.040 -0.177 0.362 RESID 68 (Q): 1.019 -0.204 0.830 0.908 0.390 -0.476 RESID 69 (M): 1.717 -0.255 -0.793 0.843 3.009 0.077 RESID 70 (V): -0.943 -0.243 0.134 -0.839 0.531 -0.112 RESID 71 (E): -0.015 -0.003 -0.235 -0.104 0.683 0.346 RESID 72 (T): -1.063 -0.075 0.046 0.414 0.029 -0.390 RESID 73 (V): -1.925 -0.155 -0.577 -0.522 -0.287 -0.301 RESID 74 (Q): 1.221 -0.288 -0.610 -0.005 0.957 0.577 RESID 75 (N): -4.126 -0.077 -1.363 -0.285 0.345 -0.725 RESID 76 (L): 1.197 -0.133 -1.301 -0.341 0.797 -0.434 RESID 77 (A): 3.267 -0.031 -1.146 0.172 -1.084 0.005 RESID 78 (P): ----- -0.046 0.567 0.708 0.378 ----- RESID 79 (N): -4.394 0.055 0.270 -0.411 -1.454 -0.517 RESID 80 (L): -0.743 -0.001 0.002 -0.265 -0.309 -0.145 RESID 81 (H): 2.889 -0.074 1.724 0.552 0.202 0.009 RESID 82 (P): ----- -0.359 0.195 0.968 -0.246 ----- RESID 83 (E): 1.119 0.245 2.874 -0.080 -0.332 3.497 RESID 84 (Q): -2.264 0.091 1.151 0.292 2.126 -0.149 RESID 85 (I): -0.325 -0.437 -1.162 1.137 0.116 0.078 RESID 86 (R): -0.002 -0.152 -1.251 1.230 0.516 1.242 RESID 87 (Y): -3.827 -0.071 -0.636 -0.105 -0.130 -0.203 RESID 88 (S): -5.300 0.335 0.848 -0.533 -0.122 -0.982 RESID 89 (L): -3.906 0.012 0.355 -0.445 1.585 -0.303 RESID 90 (E): 0.572 -0.130 -1.546 -0.456 0.591 0.475 RESID 91 (N): -1.659 0.186 -0.738 -0.255 1.813 -0.420 RESID 92 (T): -0.138 -0.009 0.289 -1.517 0.338 1.074 RESID 93 (G): 0.541 ----- 0.631 0.595 ----- 0.279 RESID 94 (S): -2.034 0.046 -0.967 0.315 -1.046 0.789 RESID 95 (V): 2.134 -0.275 -0.345 -0.304 0.322 -0.097 RESID 96 (E): -1.334 -0.037 0.633 1.015 0.246 0.392 RESID 97 (E): 0.581 -0.019 0.146 0.144 0.844 0.107 RESID 98 (T): 0.859 -0.289 -1.564 3.100 0.528 0.485 RESID 99 (V): -0.688 -0.192 -0.102 1.025 -0.016 0.191 RESID 100 (E): 0.796 -0.073 0.556 0.223 -0.347 0.133 RESID 101 (R): 0.102 -0.297 -0.170 0.903 0.040 -0.284 RESID 102 (Y): -3.846 0.162 2.009 0.272 -0.899 -0.004 RESID 103 (L): 3.344 0.147 1.003 0.075 0.273 0.636 RESID 104 (R): -2.991 0.008 -0.274 0.759 -0.166 0.208 RESID 105 (G): -0.670 ----- 0.540 0.497 ----- -0.041 RESID 106 (D): 0.942 -0.293 -0.653 1.295 -2.092 -0.244 RESID 107 (E): 0.355 -0.180 0.946 0.108 0.013 -0.139 RESID 108 (F): 4.367 -0.158 0.965 -0.210 0.199 0.571 RESID 109 (S): 2.360 -0.207 2.133 1.550 -0.740 0.144 RESID 110 (F): 2.533 -0.333 -0.478 2.410 -1.012 0.637 RESID 111 (P): ----- -0.345 ----- -0.104 ----- ----- RESID 112 (P): ----- 0.117 -0.078 -0.290 0.056 ----- RESID 113 (G): -0.378 ----- -0.737 0.039 ----- 0.102 RESID 114 (F): -0.844 0.004 -1.808 -0.495 0.402 -0.187 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 66 Average Difference: 0.068 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 81 Average Difference: 0.063 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 72 Average Difference: -0.187 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 73 Average Difference: -0.249 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 64 Average Difference: -0.178 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 66 Average Difference: -0.122 +/- 0.590 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 5.172 -0.815 RESID 42 (A): C 177.825 177.825 177.399 0.426 RESID 42 (A): CA 52.674 52.674 52.218 0.456 RESID 42 (A): CB 19.452 19.452 19.853 -0.401 RESID 43 (M): N 119.667 119.667 117.709 1.958 RESID 43 (M): HA 4.549 4.549 5.059 -0.510 RESID 43 (M): C 176.478 176.478 175.992 0.486 RESID 43 (M): CA 55.344 55.344 55.067 0.277 RESID 43 (M): CB 33.129 33.129 35.768 -2.639 RESID 43 (M): H 8.507 8.507 9.077 -0.570 RESID 44 (G): N 110.244 110.244 108.867 1.377 RESID 44 (G): C 172.009 172.009 171.983 0.026 RESID 44 (G): CA 44.642 44.642 44.854 -0.212 RESID 44 (G): H 8.251 8.251 8.458 -0.207 RESID 45 (P): HA 4.433 4.433 4.345 0.088 RESID 45 (P): C 177.510 177.510 175.774 1.736 RESID 45 (P): CA 63.405 63.405 63.059 0.346 RESID 45 (P): CB 32.106 32.106 31.620 0.486 RESID 46 (Q): N 120.607 120.607 124.186 -3.579 RESID 46 (Q): HA 4.346 4.346 4.537 -0.191 RESID 46 (Q): C 176.687 176.687 175.953 0.734 RESID 46 (Q): CA 56.056 56.056 55.829 0.227 RESID 46 (Q): CB 29.423 29.423 30.328 -0.905 RESID 46 (Q): H 8.628 8.628 8.237 0.391 RESID 47 (G): N 110.011 110.011 113.852 -3.841 RESID 47 (G): C 174.308 174.308 174.894 -0.586 RESID 47 (G): CA 45.434 45.434 44.559 0.875 RESID 47 (G): H 8.411 8.411 8.796 -0.385 RESID 48 (S): N 115.646 115.646 117.701 -2.055 RESID 48 (S): HA 4.542 4.542 4.306 0.236 RESID 48 (S): C 175.288 175.288 175.066 0.222 RESID 48 (S): CA 58.437 58.437 59.727 -1.290 RESID 48 (S): CB 63.965 63.965 63.665 0.300 RESID 48 (S): H 8.284 8.284 8.059 0.225 RESID 49 (T): N 115.928 115.928 113.646 2.282 RESID 49 (T): HA 4.343 4.343 4.433 -0.090 RESID 49 (T): C 174.948 174.948 172.673 2.275 RESID 49 (T): CA 62.294 62.294 61.989 0.305 RESID 49 (T): CB 69.614 69.614 69.787 -0.173 RESID 49 (T): H 8.282 8.282 7.864 0.418 RESID 50 (Q): N 122.155 122.155 121.365 0.790 RESID 50 (Q): HA 4.387 4.387 4.684 -0.297 RESID 50 (Q): C 176.071 176.071 173.851 2.220 RESID 50 (Q): CA 56.390 56.390 55.282 1.108 RESID 50 (Q): CB 29.226 29.226 30.226 -1.000 RESID 50 (Q): H 8.401 8.401 8.388 0.013 RESID 51 (N): N 119.604 119.604 117.706 1.898 RESID 51 (N): HA 4.638 4.638 4.876 -0.238 RESID 51 (N): C 175.275 175.275 173.527 1.748 RESID 51 (N): CA 53.650 53.650 52.748 0.902 RESID 51 (N): CB 38.857 38.857 40.116 -1.259 RESID 51 (N): H 8.395 8.395 8.574 -0.179 RESID 52 (A): N 124.054 124.054 123.442 0.612 RESID 52 (A): HA 4.262 4.262 4.660 -0.398 RESID 52 (A): C 177.915 177.915 176.337 1.578 RESID 52 (A): CA 53.091 53.091 51.740 1.351 RESID 52 (A): CB 19.174 19.174 19.620 -0.446 RESID 52 (A): H 8.227 8.227 8.266 -0.039 RESID 53 (L): N 120.325 120.325 121.486 -1.161 RESID 53 (L): HA 4.292 4.292 4.320 -0.028 RESID 53 (L): C 177.531 177.531 177.290 0.241 RESID 53 (L): CA 55.443 55.443 54.816 0.627 RESID 53 (L): CB 42.207 42.207 42.843 -0.635 RESID 53 (L): H 8.097 8.097 8.171 -0.074 RESID 54 (R): N 121.409 121.409 122.423 -1.014 RESID 54 (R): HA 4.333 4.333 4.279 0.054 RESID 54 (R): C 176.332 176.332 175.933 0.399 RESID 54 (R): CA 56.187 56.187 56.427 -0.240 RESID 54 (R): CB 30.736 30.736 30.149 0.587 RESID 54 (R): H 8.155 8.155 8.402 -0.247 RESID 55 (R): N 122.380 122.380 120.577 1.803 RESID 55 (R): HA 4.418 4.418 4.728 -0.310 RESID 55 (R): C 176.563 176.563 175.649 0.914 RESID 55 (R): CA 56.289 56.289 55.232 1.057 RESID 55 (R): CB 30.838 30.838 31.913 -1.075 RESID 55 (R): H 8.389 8.389 8.558 -0.169 RESID 56 (T): N 114.693 114.693 115.390 -0.697 RESID 56 (T): HA 4.372 4.372 4.465 -0.093 RESID 56 (T): C 175.062 175.062 175.812 -0.750 RESID 56 (T): CA 61.926 61.926 62.708 -0.782 RESID 56 (T): CB 70.016 70.016 69.449 0.567 RESID 56 (T): H 8.204 8.204 8.343 -0.139 RESID 57 (G): N 111.042 111.042 111.676 -0.634 RESID 57 (G): C 173.868 173.868 174.179 -0.311 RESID 57 (G): CA 45.291 45.291 45.605 -0.314 RESID 57 (G): H 8.424 8.424 8.148 0.276 RESID 58 (R): N 120.824 120.824 114.322 6.502 RESID 58 (R): HA 4.386 4.386 3.954 0.432 RESID 58 (R): C 176.522 176.522 175.345 1.177 RESID 58 (R): CA 56.111 56.111 56.580 -0.468 RESID 58 (R): CB 31.074 31.074 28.027 3.047 RESID 58 (R): H 8.232 8.232 8.511 -0.279 RESID 59 (V): N 121.437 121.437 121.196 0.241 RESID 59 (V): HA 4.120 4.120 4.102 0.018 RESID 59 (V): C 176.022 176.022 175.258 0.764 RESID 59 (V): CA 62.413 62.413 62.442 -0.029 RESID 59 (V): CB 32.815 32.815 32.548 0.267 RESID 59 (V): H 8.307 8.307 7.670 0.637 RESID 60 (N): N 122.487 122.487 123.539 -1.052 RESID 60 (N): HA 4.737 4.737 5.123 -0.386 RESID 60 (N): C 175.521 175.521 174.177 1.344 RESID 60 (N): CA 53.375 53.375 52.824 0.551 RESID 60 (N): CB 39.098 39.098 42.084 -2.986 RESID 60 (N): H 8.593 8.593 8.431 0.162 RESID 61 (G): N 109.681 109.681 107.113 2.568 RESID 61 (G): C 174.361 174.361 173.579 0.782 RESID 61 (G): CA 45.499 45.499 45.475 0.024 RESID 61 (G): H 8.407 8.407 8.527 -0.120 RESID 62 (G): N 108.197 108.197 114.857 -6.660 RESID 62 (G): C 173.866 173.866 172.940 0.926 RESID 62 (G): CA 45.112 45.112 44.797 0.315 RESID 62 (G): H 8.209 8.209 8.263 -0.054 RESID 63 (H): N 121.370 121.370 121.155 0.215 RESID 63 (H): HA 4.799 4.799 4.932 -0.133 RESID 63 (H): C 173.562 173.562 173.384 0.178 RESID 63 (H): CA 54.846 54.846 54.178 0.668 RESID 63 (H): CB 30.172 30.172 32.459 -2.287 RESID 63 (H): H 8.587 8.587 8.057 0.530 RESID 64 (P): HA 4.461 4.461 4.488 -0.027 RESID 64 (P): C 176.406 176.406 176.150 0.256 RESID 64 (P): CA 63.088 63.088 63.109 -0.021 RESID 64 (P): CB 32.003 32.003 31.985 0.018 RESID 65 (V): N 122.214 122.214 116.184 6.030 RESID 65 (V): HA 4.354 4.354 4.801 -0.447 RESID 65 (V): C 176.217 176.217 175.400 0.817 RESID 65 (V): CA 62.233 62.233 59.143 3.090 RESID 65 (V): CB 34.354 34.354 35.049 -0.695 RESID 65 (V): H 8.436 8.436 8.015 0.421 RESID 66 (T): N 118.215 118.215 113.842 4.373 RESID 66 (T): HA 4.844 4.844 4.744 0.100 RESID 66 (T): C 175.632 175.632 174.671 0.961 RESID 66 (T): CA 59.250 59.250 59.588 -0.338 RESID 66 (T): CB 71.632 71.632 71.217 0.415 RESID 66 (T): H 7.765 7.765 8.121 -0.356 RESID 67 (T): N 116.809 116.809 117.553 -0.744 RESID 67 (T): HA 3.846 3.846 3.915 -0.069 RESID 67 (T): C 176.323 176.323 176.355 -0.032 RESID 67 (T): CA 66.206 66.206 65.975 0.231 RESID 67 (T): CB 68.417 68.417 68.378 0.039 RESID 67 (T): H 8.901 8.901 8.571 0.330 RESID 68 (Q): N 120.255 120.255 120.037 0.218 RESID 68 (Q): HA 4.083 4.083 4.035 0.048 RESID 68 (Q): C 179.056 179.056 178.126 0.930 RESID 68 (Q): CA 59.654 59.654 58.691 0.963 RESID 68 (Q): CB 27.931 27.931 27.768 0.163 RESID 68 (Q): H 8.290 8.290 8.830 -0.540 RESID 69 (M): N 120.434 120.434 118.995 1.439 RESID 69 (M): HA 3.918 3.918 4.191 -0.273 RESID 69 (M): C 177.390 177.390 178.473 -1.083 RESID 69 (M): CA 59.757 59.757 58.950 0.807 RESID 69 (M): CB 35.178 35.178 32.556 2.622 RESID 69 (M): H 7.718 7.718 7.858 -0.140 RESID 70 (V): N 118.137 118.137 119.406 -1.269 RESID 70 (V): HA 3.334 3.334 3.469 -0.135 RESID 70 (V): C 177.985 177.985 177.975 0.010 RESID 70 (V): CA 66.374 66.374 66.635 -0.261 RESID 70 (V): CB 31.689 31.689 31.278 0.411 RESID 70 (V): H 7.322 7.322 7.350 -0.028 RESID 71 (E): N 118.717 118.717 118.832 -0.115 RESID 71 (E): HA 3.932 3.932 3.951 -0.019 RESID 71 (E): C 178.984 178.984 179.009 -0.025 RESID 71 (E): CA 59.328 59.328 59.413 -0.085 RESID 71 (E): CB 29.582 29.582 28.899 0.683 RESID 71 (E): H 8.446 8.446 8.146 0.300 RESID 72 (T): N 116.413 116.413 117.841 -1.428 RESID 72 (T): HA 3.885 3.885 3.916 -0.031 RESID 72 (T): C 176.837 176.837 176.629 0.208 RESID 72 (T): CA 66.924 66.924 66.847 0.077 RESID 72 (T): CB 68.594 68.594 68.417 0.177 RESID 72 (T): H 8.055 8.055 8.366 -0.311 RESID 73 (V): N 119.440 119.440 121.250 -1.810 RESID 73 (V): HA 3.361 3.361 3.520 -0.159 RESID 73 (V): C 177.119 177.119 177.686 -0.567 RESID 73 (V): CA 66.473 66.473 67.356 -0.883 RESID 73 (V): CB 30.913 30.913 31.304 -0.391 RESID 73 (V): H 7.521 7.521 7.776 -0.255 RESID 74 (Q): N 120.105 120.105 118.968 1.137 RESID 74 (Q): HA 3.641 3.641 3.938 -0.297 RESID 74 (Q): C 177.761 177.761 178.189 -0.428 RESID 74 (Q): CA 58.724 58.724 58.589 0.135 RESID 74 (Q): CB 29.297 29.297 28.286 1.011 RESID 74 (Q): H 8.884 8.884 8.367 0.517 RESID 75 (N): N 113.460 113.460 117.903 -4.443 RESID 75 (N): HA 4.362 4.362 4.430 -0.068 RESID 75 (N): C 176.122 176.122 177.632 -1.510 RESID 75 (N): CA 55.491 55.491 55.730 -0.239 RESID 75 (N): CB 38.972 38.972 38.438 0.534 RESID 75 (N): H 7.472 7.472 8.267 -0.795 RESID 76 (L): N 118.225 118.225 117.793 0.432 RESID 76 (L): HA 4.307 4.307 4.317 -0.010 RESID 76 (L): C 175.358 175.358 176.970 -1.612 RESID 76 (L): CA 55.378 55.378 56.366 -0.988 RESID 76 (L): CB 43.436 43.436 42.405 1.031 RESID 76 (L): H 7.130 7.130 7.734 -0.604 RESID 77 (A): N 122.753 122.753 119.154 3.599 RESID 77 (A): HA 4.446 4.446 4.491 -0.045 RESID 77 (A): C 173.976 173.976 175.478 -1.502 RESID 77 (A): CA 49.422 49.422 48.637 0.785 RESID 77 (A): CB 17.383 17.383 18.470 -1.087 RESID 77 (A): H 7.784 7.784 7.699 0.085 RESID 78 (P): HA 4.386 4.386 4.403 -0.017 RESID 78 (P): C 177.311 177.311 177.077 0.234 RESID 78 (P): CA 64.598 64.598 64.238 0.360 RESID 78 (P): CB 32.141 32.141 32.030 0.111 RESID 79 (N): N 111.571 111.571 114.957 -3.386 RESID 79 (N): HA 4.754 4.754 4.637 0.117 RESID 79 (N): C 175.765 175.765 175.779 -0.014 RESID 79 (N): CA 53.162 53.162 53.517 -0.355 RESID 79 (N): CB 37.882 37.882 39.146 -1.264 RESID 79 (N): H 7.868 7.868 8.349 -0.481 RESID 80 (L): N 119.219 119.219 119.287 -0.068 RESID 80 (L): HA 4.368 4.368 4.112 0.256 RESID 80 (L): C 175.715 175.715 175.969 -0.254 RESID 80 (L): CA 53.849 53.849 54.309 -0.460 RESID 80 (L): CB 43.172 43.172 42.621 0.551 RESID 80 (L): H 7.176 7.176 7.274 -0.098 RESID 81 (H): N 123.894 123.894 121.732 2.162 RESID 81 (H): HA 4.742 4.742 4.721 0.021 RESID 81 (H): C 176.185 176.185 174.793 1.392 RESID 81 (H): CA 55.492 55.492 55.083 0.409 RESID 81 (H): CB 33.176 33.176 32.495 0.681 RESID 81 (H): H 9.023 9.023 8.125 0.898 RESID 82 (P): HA 4.013 4.013 4.201 -0.188 RESID 82 (P): C 178.774 178.774 178.432 0.342 RESID 82 (P): CA 66.395 66.395 65.450 0.945 RESID 82 (P): CB 32.035 32.035 32.123 -0.088 RESID 83 (E): N 120.128 120.128 119.001 1.127 RESID 83 (E): HA 4.410 4.410 4.219 0.191 RESID 83 (E): C 181.651 181.651 178.958 2.693 RESID 83 (E): CA 59.229 59.229 59.114 0.115 RESID 83 (E): CB 29.296 29.296 29.467 -0.171 RESID 83 (E): H 11.938 11.938 8.238 3.700 RESID 84 (Q): N 117.052 117.052 119.229 -2.177 RESID 84 (Q): HA 3.981 3.981 3.875 0.106 RESID 84 (Q): C 179.958 179.958 178.863 1.095 RESID 84 (Q): CA 58.950 58.950 58.500 0.450 RESID 84 (Q): CB 30.670 30.670 28.430 2.240 RESID 84 (Q): H 7.467 7.467 7.544 -0.077 RESID 85 (I): N 120.448 120.448 121.787 -1.339 RESID 85 (I): HA 3.333 3.333 3.712 -0.379 RESID 85 (I): C 176.960 176.960 177.903 -0.943 RESID 85 (I): CA 66.528 66.528 65.391 1.137 RESID 85 (I): CB 37.812 37.812 37.663 0.149 RESID 85 (I): H 7.750 7.750 7.730 0.020 RESID 86 (R): N 119.593 119.593 119.339 0.254 RESID 86 (R): HA 3.723 3.723 3.906 -0.183 RESID 86 (R): C 177.115 177.115 178.369 -1.254 RESID 86 (R): CA 60.819 60.819 59.356 1.463 RESID 86 (R): CB 30.226 30.226 29.693 0.533 RESID 86 (R): H 8.868 8.868 7.629 1.239 RESID 87 (Y): N 116.869 116.869 120.717 -3.848 RESID 87 (Y): HA 4.500 4.500 4.223 0.277 RESID 87 (Y): C 177.597 177.597 177.865 -0.268 RESID 87 (Y): CA 60.123 60.123 60.727 -0.604 RESID 87 (Y): CB 38.435 38.435 38.321 0.114 RESID 87 (Y): H 7.684 7.684 7.846 -0.162 RESID 88 (S): N 110.655 110.655 115.814 -5.159 RESID 88 (S): HA 4.155 4.155 3.875 0.280 RESID 88 (S): C 177.666 177.666 176.834 0.832 RESID 88 (S): CA 61.207 61.207 62.094 -0.887 RESID 88 (S): CB 62.880 62.880 62.875 0.005 RESID 88 (S): H 7.510 7.510 8.506 -0.996 RESID 89 (L): N 119.356 119.356 123.433 -4.077 RESID 89 (L): HA 4.193 4.193 4.134 0.059 RESID 89 (L): C 180.057 180.057 179.948 0.109 RESID 89 (L): CA 57.377 57.377 57.818 -0.441 RESID 89 (L): CB 43.345 43.345 41.512 1.833 RESID 89 (L): H 8.522 8.522 8.803 -0.281 RESID 90 (E): N 120.190 120.190 119.293 0.897 RESID 90 (E): HA 4.116 4.116 4.273 -0.157 RESID 90 (E): C 177.812 177.812 179.264 -1.452 RESID 90 (E): CA 59.042 59.042 59.520 -0.478 RESID 90 (E): CB 29.992 29.992 29.278 0.714 RESID 90 (E): H 8.511 8.511 7.966 0.545 RESID 91 (N): N 115.736 115.736 118.224 -2.488 RESID 91 (N): HA 4.686 4.686 4.489 0.197 RESID 91 (N): C 177.109 177.109 178.015 -0.906 RESID 91 (N): CA 55.690 55.690 56.179 -0.489 RESID 91 (N): CB 40.486 40.486 38.748 1.738 RESID 91 (N): H 7.465 7.465 7.853 -0.388 RESID 92 (T): N 110.330 110.330 110.862 -0.532 RESID 92 (T): HA 4.142 4.142 4.138 0.004 RESID 92 (T): C 176.599 176.599 175.944 0.655 RESID 92 (T): CA 62.581 62.581 64.213 -1.632 RESID 92 (T): CB 70.198 70.198 69.279 0.919 RESID 92 (T): H 9.251 9.251 8.208 1.043 RESID 93 (G): N 112.211 112.211 110.503 1.708 RESID 93 (G): C 174.132 174.132 173.724 0.408 RESID 93 (G): CA 45.671 45.671 45.264 0.407 RESID 93 (G): H 8.682 8.682 8.277 0.405 RESID 94 (S): N 111.808 111.808 115.199 -3.391 RESID 94 (S): HA 4.784 4.784 4.719 0.065 RESID 94 (S): C 173.862 173.862 174.337 -0.475 RESID 94 (S): CA 56.221 56.221 56.503 -0.282 RESID 94 (S): CB 64.454 64.454 66.507 -2.053 RESID 94 (S): H 8.058 8.058 7.146 0.912 RESID 95 (V): N 129.818 129.818 126.069 3.749 RESID 95 (V): HA 3.357 3.357 3.676 -0.319 RESID 95 (V): C 176.909 176.909 177.629 -0.720 RESID 95 (V): CA 66.806 66.806 66.497 0.309 RESID 95 (V): CB 32.319 32.319 31.665 0.654 RESID 95 (V): H 8.983 8.983 8.941 0.042 RESID 96 (E): N 117.745 117.745 119.545 -1.800 RESID 96 (E): HA 3.824 3.824 3.933 -0.109 RESID 96 (E): C 179.126 179.126 178.339 0.787 RESID 96 (E): CA 60.825 60.825 59.741 1.084 RESID 96 (E): CB 29.009 29.009 28.630 0.379 RESID 96 (E): H 8.673 8.673 8.765 -0.092 RESID 97 (E): N 120.049 120.049 119.739 0.310 RESID 97 (E): HA 4.146 4.146 4.282 -0.136 RESID 97 (E): C 178.947 178.947 178.985 -0.038 RESID 97 (E): CA 58.941 58.941 59.057 -0.116 RESID 97 (E): CB 29.744 29.744 29.035 0.709 RESID 97 (E): H 8.125 8.125 8.471 -0.346 RESID 98 (T): N 118.623 118.623 117.107 1.516 RESID 98 (T): HA 3.805 3.805 4.082 -0.277 RESID 98 (T): C 175.676 175.676 176.900 -1.224 RESID 98 (T): CA 70.162 70.162 67.557 2.605 RESID 98 (T): CB 69.317 69.317 68.592 0.725 RESID 98 (T): H 8.038 8.038 7.706 0.332 RESID 99 (V): N 120.683 120.683 120.593 0.090 RESID 99 (V): HA 3.541 3.541 3.854 -0.313 RESID 99 (V): C 177.456 177.456 177.810 -0.354 RESID 99 (V): CA 67.924 67.924 66.086 1.838 RESID 99 (V): CB 31.566 31.566 30.848 0.718 RESID 99 (V): H 8.724 8.724 8.650 0.074 RESID 100 (E): N 120.914 120.914 120.107 0.807 RESID 100 (E): HA 4.014 4.014 4.058 -0.044 RESID 100 (E): C 179.857 179.857 179.364 0.493 RESID 100 (E): CA 60.220 60.220 60.199 0.021 RESID 100 (E): CB 29.208 29.208 29.459 -0.251 RESID 100 (E): H 8.324 8.324 8.152 0.172 RESID 101 (R): N 118.451 118.451 118.549 -0.098 RESID 101 (R): HA 3.873 3.873 4.150 -0.277 RESID 101 (R): C 178.078 178.078 178.307 -0.229 RESID 101 (R): CA 59.978 59.978 58.934 1.044 RESID 101 (R): CB 29.946 29.946 29.826 0.120 RESID 101 (R): H 8.197 8.197 8.485 -0.288 RESID 102 (Y): N 119.888 119.888 123.804 -3.916 RESID 102 (Y): HA 4.475 4.475 4.444 0.031 RESID 102 (Y): C 180.056 180.056 178.059 1.997 RESID 102 (Y): CA 61.526 61.526 61.117 0.409 RESID 102 (Y): CB 37.516 37.516 38.430 -0.914 RESID 102 (Y): H 8.180 8.180 8.179 0.001 RESID 103 (L): N 122.091 122.091 118.589 3.502 RESID 103 (L): HA 3.831 3.831 3.549 0.282 RESID 103 (L): C 178.973 178.973 178.090 0.883 RESID 103 (L): CA 57.425 57.425 57.170 0.255 RESID 103 (L): CB 41.622 41.622 41.342 0.280 RESID 103 (L): H 9.050 9.050 8.160 0.890 RESID 104 (R): N 116.388 116.388 119.292 -2.904 RESID 104 (R): HA 4.376 4.376 4.314 0.062 RESID 104 (R): C 176.877 176.877 177.099 -0.222 RESID 104 (R): CA 56.572 56.572 56.181 0.391 RESID 104 (R): CB 30.478 30.478 30.708 -0.230 RESID 104 (R): H 7.888 7.888 7.686 0.202 RESID 105 (G): N 107.432 107.432 109.564 -2.132 RESID 105 (G): C 174.796 174.796 174.290 0.506 RESID 105 (G): CA 45.332 45.332 45.065 0.267 RESID 105 (G): H 7.688 7.688 7.870 -0.182 RESID 106 (D): N 121.505 121.505 121.000 0.505 RESID 106 (D): HA 4.381 4.381 4.675 -0.294 RESID 106 (D): C 175.595 175.595 176.481 -0.886 RESID 106 (D): CA 55.037 55.037 53.724 1.313 RESID 106 (D): CB 40.571 40.571 42.359 -1.788 RESID 106 (D): H 7.878 7.878 8.180 -0.302 RESID 107 (E): N 119.581 119.581 118.567 1.014 RESID 107 (E): HA 4.382 4.382 4.432 -0.050 RESID 107 (E): C 177.123 177.123 175.306 1.817 RESID 107 (E): CA 56.475 56.475 56.711 -0.236 RESID 107 (E): CB 30.522 30.522 30.041 0.481 RESID 107 (E): H 8.394 8.394 8.342 0.052 RESID 108 (F): N 126.975 126.975 122.815 4.160 RESID 108 (F): HA 4.622 4.622 4.737 -0.115 RESID 108 (F): C 176.186 176.186 174.959 1.227 RESID 108 (F): CA 57.230 57.230 57.334 -0.104 RESID 108 (F): CB 40.244 40.244 40.571 -0.327 RESID 108 (F): H 9.373 9.373 8.654 0.719 RESID 109 (S): N 121.198 121.198 118.998 2.200 RESID 109 (S): HA 4.582 4.582 4.757 -0.175 RESID 109 (S): C 175.060 175.060 173.343 1.717 RESID 109 (S): CA 58.928 58.928 57.538 1.390 RESID 109 (S): CB 64.213 64.213 64.470 -0.257 RESID 109 (S): H 8.694 8.694 8.479 0.215 RESID 110 (F): N 121.734 121.734 119.095 2.639 RESID 110 (F): HA 4.187 4.187 4.472 -0.285 RESID 110 (F): C 172.930 172.930 173.763 -0.833 RESID 110 (F): CA 57.749 57.749 55.395 2.354 RESID 110 (F): CB 38.497 38.497 39.721 -1.224 RESID 110 (F): H 8.965 8.965 8.286 0.679 RESID 111 (P): HA 3.349 3.349 3.711 -0.362 RESID 111 (P): CA 61.072 61.072 61.107 -0.035 RESID 112 (P): HA 4.318 4.318 4.293 0.025 RESID 112 (P): C 177.703 177.703 177.774 -0.071 RESID 112 (P): CA 63.589 63.589 63.676 -0.087 RESID 112 (P): CB 31.758 31.758 31.269 0.489 RESID 113 (G): N 110.960 110.960 111.558 -0.598 RESID 113 (G): C 174.074 174.074 174.852 -0.778 RESID 113 (G): CA 45.160 45.160 44.937 0.223 RESID 113 (G): H 8.682 8.682 8.690 -0.008 RESID 114 (F): N 120.992 120.992 121.145 -0.153 RESID 114 (F): HA 4.310 4.310 4.427 -0.117 RESID 114 (F): C 174.567 174.567 176.066 -1.499 RESID 114 (F): CA 59.324 59.324 59.427 -0.103 RESID 114 (F): CB 40.149 40.149 39.899 0.250 RESID 114 (F): H 7.771 7.771 7.982 -0.211 N HA C CA CB H RESID 43 (M): 1.958 -0.510 0.486 0.277 -2.639 -0.570 RESID 44 (G): 1.377 ----- 0.026 -0.212 ----- -0.207 RESID 45 (P): ----- 0.088 1.736 0.346 0.486 ----- RESID 46 (Q): -3.579 -0.191 0.734 0.227 -0.905 0.391 RESID 47 (G): -3.841 ----- -0.586 0.875 ----- -0.385 RESID 48 (S): -2.055 0.236 0.222 -1.290 0.300 0.225 RESID 49 (T): 2.282 -0.090 2.275 0.305 -0.173 0.418 RESID 50 (Q): 0.790 -0.297 2.220 1.108 -1.000 0.013 RESID 51 (N): 1.898 -0.238 1.748 0.902 -1.259 -0.179 RESID 52 (A): 0.612 -0.398 1.578 1.351 -0.446 -0.039 RESID 53 (L): -1.161 -0.028 0.241 0.627 -0.635 -0.074 RESID 54 (R): -1.014 0.054 0.399 -0.240 0.587 -0.247 RESID 55 (R): 1.803 -0.310 0.914 1.057 -1.075 -0.169 RESID 56 (T): -0.697 -0.093 -0.750 -0.782 0.567 -0.139 RESID 57 (G): -0.634 ----- -0.311 -0.314 ----- 0.276 RESID 58 (R): 6.502 0.432 1.177 -0.468 3.047 -0.279 RESID 59 (V): 0.241 0.018 0.764 -0.029 0.267 0.637 RESID 60 (N): -1.052 -0.386 1.344 0.551 -2.986 0.162 RESID 61 (G): 2.568 ----- 0.782 0.024 ----- -0.120 RESID 62 (G): -6.660 ----- 0.926 0.315 ----- -0.054 RESID 63 (H): 0.215 -0.133 0.178 0.668 -2.287 0.530 RESID 64 (P): ----- -0.027 0.256 -0.021 0.018 ----- RESID 65 (V): 6.030 -0.447 0.817 3.090 -0.695 0.421 RESID 66 (T): 4.373 0.100 0.961 -0.338 0.415 -0.356 RESID 67 (T): -0.744 -0.069 -0.032 0.231 0.039 0.330 RESID 68 (Q): 0.218 0.048 0.930 0.963 0.163 -0.540 RESID 69 (M): 1.439 -0.273 -1.083 0.807 2.622 -0.140 RESID 70 (V): -1.269 -0.135 0.010 -0.261 0.411 -0.028 RESID 71 (E): -0.115 -0.019 -0.025 -0.085 0.683 0.300 RESID 72 (T): -1.428 -0.031 0.208 0.077 0.177 -0.311 RESID 73 (V): -1.810 -0.159 -0.567 -0.883 -0.391 -0.255 RESID 74 (Q): 1.137 -0.297 -0.428 0.135 1.011 0.517 RESID 75 (N): -4.443 -0.068 -1.510 -0.239 0.534 -0.795 RESID 76 (L): 0.432 -0.010 -1.612 -0.988 1.031 -0.604 RESID 77 (A): 3.599 -0.045 -1.502 0.785 -1.087 0.085 RESID 78 (P): ----- -0.017 0.234 0.360 0.111 ----- RESID 79 (N): -3.386 0.117 -0.014 -0.355 -1.264 -0.481 RESID 80 (L): -0.068 0.256 -0.254 -0.460 0.551 -0.098 RESID 81 (H): 2.162 0.021 1.392 0.409 0.681 0.898 RESID 82 (P): ----- -0.188 0.342 0.945 -0.088 ----- RESID 83 (E): 1.127 0.191 2.693 0.115 -0.171 3.700 RESID 84 (Q): -2.177 0.106 1.095 0.450 2.240 -0.077 RESID 85 (I): -1.339 -0.379 -0.943 1.137 0.149 0.020 RESID 86 (R): 0.254 -0.183 -1.254 1.463 0.533 1.239 RESID 87 (Y): -3.848 0.277 -0.268 -0.604 0.114 -0.162 RESID 88 (S): -5.159 0.280 0.832 -0.887 0.005 -0.996 RESID 89 (L): -4.077 0.059 0.109 -0.441 1.833 -0.281 RESID 90 (E): 0.897 -0.157 -1.452 -0.478 0.714 0.545 RESID 91 (N): -2.488 0.197 -0.906 -0.489 1.738 -0.388 RESID 92 (T): -0.532 0.004 0.655 -1.632 0.919 1.043 RESID 93 (G): 1.708 ----- 0.408 0.407 ----- 0.405 RESID 94 (S): -3.391 0.065 -0.475 -0.282 -2.053 0.912 RESID 95 (V): 3.749 -0.319 -0.720 0.309 0.654 0.042 RESID 96 (E): -1.800 -0.109 0.787 1.084 0.379 -0.092 RESID 97 (E): 0.310 -0.136 -0.038 -0.116 0.709 -0.346 RESID 98 (T): 1.516 -0.277 -1.224 2.605 0.725 0.332 RESID 99 (V): 0.090 -0.313 -0.354 1.838 0.718 0.074 RESID 100 (E): 0.807 -0.044 0.493 0.021 -0.251 0.172 RESID 101 (R): -0.098 -0.277 -0.229 1.044 0.120 -0.288 RESID 102 (Y): -3.916 0.031 1.997 0.409 -0.914 0.001 RESID 103 (L): 3.502 0.282 0.883 0.255 0.280 0.890 RESID 104 (R): -2.904 0.062 -0.222 0.391 -0.230 0.202 RESID 105 (G): -2.132 ----- 0.506 0.267 ----- -0.182 RESID 106 (D): 0.505 -0.294 -0.886 1.313 -1.788 -0.302 RESID 107 (E): 1.014 -0.050 1.817 -0.236 0.481 0.052 RESID 108 (F): 4.160 -0.115 1.227 -0.104 -0.327 0.719 RESID 109 (S): 2.200 -0.175 1.717 1.390 -0.257 0.215 RESID 110 (F): 2.639 -0.285 -0.833 2.354 -1.224 0.679 RESID 111 (P): ----- -0.362 ----- -0.035 ----- ----- RESID 112 (P): ----- 0.025 -0.071 -0.087 0.489 ----- RESID 113 (G): -0.598 ----- -0.778 0.223 ----- -0.008 RESID 114 (F): -0.153 -0.117 -1.499 -0.103 0.250 -0.211 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 66 Average Difference: 0.067 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 81 Average Difference: 0.058 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 72 Average Difference: -0.246 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 73 Average Difference: -0.295 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 64 Average Difference: -0.035 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 66 Average Difference: -0.107 +/- 0.629 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.893 -0.536 RESID 42 (A): C 177.825 177.825 178.006 -0.181 RESID 42 (A): CA 52.674 52.674 53.038 -0.364 RESID 42 (A): CB 19.452 19.452 20.327 -0.875 RESID 43 (M): N 119.667 119.667 119.105 0.562 RESID 43 (M): HA 4.549 4.549 4.831 -0.282 RESID 43 (M): C 176.478 176.478 176.411 0.067 RESID 43 (M): CA 55.344 55.344 57.341 -1.997 RESID 43 (M): CB 33.129 33.129 34.102 -0.973 RESID 43 (M): H 8.507 8.507 8.905 -0.398 RESID 44 (G): N 110.244 110.244 109.630 0.614 RESID 44 (G): C 172.009 172.009 172.740 -0.731 RESID 44 (G): CA 44.642 44.642 44.744 -0.102 RESID 44 (G): H 8.251 8.251 8.256 -0.005 RESID 45 (P): HA 4.433 4.433 4.409 0.024 RESID 45 (P): C 177.510 177.510 176.523 0.987 RESID 45 (P): CA 63.405 63.405 63.448 -0.043 RESID 45 (P): CB 32.106 32.106 32.257 -0.151 RESID 46 (Q): N 120.607 120.607 117.585 3.022 RESID 46 (Q): HA 4.346 4.346 4.402 -0.056 RESID 46 (Q): C 176.687 176.687 173.995 2.692 RESID 46 (Q): CA 56.056 56.056 55.246 0.810 RESID 46 (Q): CB 29.423 29.423 30.032 -0.609 RESID 46 (Q): H 8.628 8.628 7.594 1.034 RESID 47 (G): N 110.011 110.011 108.591 1.420 RESID 47 (G): C 174.308 174.308 173.351 0.957 RESID 47 (G): CA 45.434 45.434 44.718 0.716 RESID 47 (G): H 8.411 8.411 8.205 0.206 RESID 48 (S): N 115.646 115.646 117.225 -1.579 RESID 48 (S): HA 4.542 4.542 4.921 -0.379 RESID 48 (S): C 175.288 175.288 173.853 1.435 RESID 48 (S): CA 58.437 58.437 57.927 0.510 RESID 48 (S): CB 63.965 63.965 65.967 -2.002 RESID 48 (S): H 8.284 8.284 8.347 -0.063 RESID 49 (T): N 115.928 115.928 116.736 -0.808 RESID 49 (T): HA 4.343 4.343 4.452 -0.109 RESID 49 (T): C 174.948 174.948 174.006 0.942 RESID 49 (T): CA 62.294 62.294 61.852 0.441 RESID 49 (T): CB 69.614 69.614 69.426 0.188 RESID 49 (T): H 8.282 8.282 8.151 0.131 RESID 50 (Q): N 122.155 122.155 122.468 -0.313 RESID 50 (Q): HA 4.387 4.387 4.623 -0.236 RESID 50 (Q): C 176.071 176.071 174.669 1.402 RESID 50 (Q): CA 56.390 56.390 55.279 1.111 RESID 50 (Q): CB 29.226 29.226 29.736 -0.510 RESID 50 (Q): H 8.401 8.401 8.561 -0.160 RESID 51 (N): N 119.604 119.604 118.529 1.075 RESID 51 (N): HA 4.638 4.638 5.092 -0.454 RESID 51 (N): C 175.275 175.275 174.477 0.798 RESID 51 (N): CA 53.650 53.650 52.545 1.105 RESID 51 (N): CB 38.857 38.857 39.870 -1.013 RESID 51 (N): H 8.395 8.395 8.520 -0.125 RESID 52 (A): N 124.054 124.054 122.950 1.104 RESID 52 (A): HA 4.262 4.262 4.353 -0.091 RESID 52 (A): C 177.915 177.915 176.334 1.581 RESID 52 (A): CA 53.091 53.091 52.120 0.971 RESID 52 (A): CB 19.174 19.174 19.670 -0.496 RESID 52 (A): H 8.227 8.227 8.503 -0.276 RESID 53 (L): N 120.325 120.325 121.206 -0.881 RESID 53 (L): HA 4.292 4.292 4.605 -0.313 RESID 53 (L): C 177.531 177.531 176.919 0.612 RESID 53 (L): CA 55.443 55.443 54.369 1.074 RESID 53 (L): CB 42.207 42.207 44.734 -2.527 RESID 53 (L): H 8.097 8.097 8.149 -0.052 RESID 54 (R): N 121.409 121.409 122.486 -1.077 RESID 54 (R): HA 4.333 4.333 4.329 0.004 RESID 54 (R): C 176.332 176.332 175.670 0.662 RESID 54 (R): CA 56.187 56.187 56.067 0.120 RESID 54 (R): CB 30.736 30.736 30.831 -0.095 RESID 54 (R): H 8.155 8.155 8.338 -0.183 RESID 55 (R): N 122.380 122.380 121.712 0.668 RESID 55 (R): HA 4.418 4.418 4.272 0.145 RESID 55 (R): C 176.563 176.563 176.166 0.397 RESID 55 (R): CA 56.289 56.289 56.855 -0.566 RESID 55 (R): CB 30.838 30.838 30.692 0.146 RESID 55 (R): H 8.389 8.389 8.502 -0.113 RESID 56 (T): N 114.693 114.693 118.608 -3.915 RESID 56 (T): HA 4.372 4.372 4.436 -0.064 RESID 56 (T): C 175.062 175.062 174.526 0.536 RESID 56 (T): CA 61.926 61.926 61.987 -0.062 RESID 56 (T): CB 70.016 70.016 69.647 0.369 RESID 56 (T): H 8.204 8.204 8.578 -0.374 RESID 57 (G): N 111.042 111.042 110.447 0.595 RESID 57 (G): C 173.868 173.868 174.248 -0.380 RESID 57 (G): CA 45.291 45.291 44.621 0.670 RESID 57 (G): H 8.424 8.424 8.227 0.197 RESID 58 (R): N 120.824 120.824 121.223 -0.399 RESID 58 (R): HA 4.386 4.386 4.279 0.107 RESID 58 (R): C 176.522 176.522 177.955 -1.433 RESID 58 (R): CA 56.111 56.111 55.960 0.151 RESID 58 (R): CB 31.074 31.074 31.184 -0.110 RESID 58 (R): H 8.232 8.232 8.411 -0.179 RESID 59 (V): N 121.437 121.437 120.086 1.351 RESID 59 (V): HA 4.120 4.120 3.833 0.287 RESID 59 (V): C 176.022 176.022 175.453 0.569 RESID 59 (V): CA 62.413 62.413 63.770 -1.357 RESID 59 (V): CB 32.815 32.815 32.011 0.804 RESID 59 (V): H 8.307 8.307 8.476 -0.169 RESID 60 (N): N 122.487 122.487 118.563 3.924 RESID 60 (N): HA 4.737 4.737 4.780 -0.043 RESID 60 (N): C 175.521 175.521 175.968 -0.447 RESID 60 (N): CA 53.375 53.375 53.277 0.098 RESID 60 (N): CB 39.098 39.098 38.787 0.311 RESID 60 (N): H 8.593 8.593 7.760 0.833 RESID 61 (G): N 109.681 109.681 109.706 -0.025 RESID 61 (G): C 174.361 174.361 174.514 -0.153 RESID 61 (G): CA 45.499 45.499 45.913 -0.414 RESID 61 (G): H 8.407 8.407 8.666 -0.259 RESID 62 (G): N 108.197 108.197 106.819 1.378 RESID 62 (G): C 173.866 173.866 173.232 0.634 RESID 62 (G): CA 45.112 45.112 44.145 0.967 RESID 62 (G): H 8.209 8.209 7.820 0.389 RESID 63 (H): N 121.370 121.370 119.279 2.091 RESID 63 (H): HA 4.799 4.799 4.860 -0.061 RESID 63 (H): C 173.562 173.562 173.971 -0.409 RESID 63 (H): CA 54.846 54.846 52.957 1.889 RESID 63 (H): CB 30.172 30.172 29.925 0.247 RESID 63 (H): H 8.587 8.587 8.330 0.257 RESID 64 (P): HA 4.461 4.461 4.695 -0.234 RESID 64 (P): C 176.406 176.406 177.148 -0.742 RESID 64 (P): CA 63.088 63.088 62.733 0.355 RESID 64 (P): CB 32.003 32.003 31.998 0.005 RESID 65 (V): N 122.214 122.214 119.667 2.547 RESID 65 (V): HA 4.354 4.354 4.633 -0.279 RESID 65 (V): C 176.217 176.217 175.752 0.465 RESID 65 (V): CA 62.233 62.233 59.436 2.797 RESID 65 (V): CB 34.354 34.354 33.569 0.785 RESID 65 (V): H 8.436 8.436 8.244 0.192 RESID 66 (T): N 118.215 118.215 112.757 5.458 RESID 66 (T): HA 4.844 4.844 4.742 0.102 RESID 66 (T): C 175.632 175.632 174.841 0.791 RESID 66 (T): CA 59.250 59.250 59.981 -0.731 RESID 66 (T): CB 71.632 71.632 71.414 0.218 RESID 66 (T): H 7.765 7.765 7.775 -0.010 RESID 67 (T): N 116.809 116.809 116.750 0.059 RESID 67 (T): HA 3.846 3.846 3.908 -0.062 RESID 67 (T): C 176.323 176.323 176.276 0.047 RESID 67 (T): CA 66.206 66.206 66.672 -0.466 RESID 67 (T): CB 68.417 68.417 68.431 -0.014 RESID 67 (T): H 8.901 8.901 8.575 0.326 RESID 68 (Q): N 120.255 120.255 119.705 0.550 RESID 68 (Q): HA 4.083 4.083 4.247 -0.164 RESID 68 (Q): C 179.056 179.056 178.099 0.957 RESID 68 (Q): CA 59.654 59.654 58.766 0.888 RESID 68 (Q): CB 27.931 27.931 27.748 0.183 RESID 68 (Q): H 8.290 8.290 8.771 -0.481 RESID 69 (M): N 120.434 120.434 118.649 1.785 RESID 69 (M): HA 3.918 3.918 4.184 -0.266 RESID 69 (M): C 177.390 177.390 178.253 -0.863 RESID 69 (M): CA 59.757 59.757 58.740 1.017 RESID 69 (M): CB 35.178 35.178 32.468 2.710 RESID 69 (M): H 7.718 7.718 7.715 0.003 RESID 70 (V): N 118.137 118.137 120.129 -1.992 RESID 70 (V): HA 3.334 3.334 3.528 -0.194 RESID 70 (V): C 177.985 177.985 177.672 0.313 RESID 70 (V): CA 66.374 66.374 67.595 -1.221 RESID 70 (V): CB 31.689 31.689 31.230 0.459 RESID 70 (V): H 7.322 7.322 7.659 -0.337 RESID 71 (E): N 118.717 118.717 119.014 -0.297 RESID 71 (E): HA 3.932 3.932 3.905 0.027 RESID 71 (E): C 178.984 178.984 179.084 -0.100 RESID 71 (E): CA 59.328 59.328 59.571 -0.243 RESID 71 (E): CB 29.582 29.582 28.810 0.772 RESID 71 (E): H 8.446 8.446 8.195 0.251 RESID 72 (T): N 116.413 116.413 117.603 -1.190 RESID 72 (T): HA 3.885 3.885 3.949 -0.064 RESID 72 (T): C 176.837 176.837 176.615 0.222 RESID 72 (T): CA 66.924 66.924 66.949 -0.025 RESID 72 (T): CB 68.594 68.594 68.510 0.084 RESID 72 (T): H 8.055 8.055 8.162 -0.107 RESID 73 (V): N 119.440 119.440 121.298 -1.858 RESID 73 (V): HA 3.361 3.361 3.532 -0.171 RESID 73 (V): C 177.119 177.119 177.619 -0.500 RESID 73 (V): CA 66.473 66.473 67.010 -0.537 RESID 73 (V): CB 30.913 30.913 31.407 -0.494 RESID 73 (V): H 7.521 7.521 7.804 -0.283 RESID 74 (Q): N 120.105 120.105 118.738 1.367 RESID 74 (Q): HA 3.641 3.641 3.817 -0.176 RESID 74 (Q): C 177.761 177.761 178.295 -0.534 RESID 74 (Q): CA 58.724 58.724 58.643 0.081 RESID 74 (Q): CB 29.297 29.297 28.284 1.013 RESID 74 (Q): H 8.884 8.884 8.494 0.390 RESID 75 (N): N 113.460 113.460 117.556 -4.096 RESID 75 (N): HA 4.362 4.362 4.450 -0.088 RESID 75 (N): C 176.122 176.122 177.614 -1.492 RESID 75 (N): CA 55.491 55.491 55.860 -0.369 RESID 75 (N): CB 38.972 38.972 38.661 0.311 RESID 75 (N): H 7.472 7.472 8.304 -0.832 RESID 76 (L): N 118.225 118.225 116.736 1.489 RESID 76 (L): HA 4.307 4.307 4.370 -0.063 RESID 76 (L): C 175.358 175.358 176.180 -0.822 RESID 76 (L): CA 55.378 55.378 55.765 -0.387 RESID 76 (L): CB 43.436 43.436 42.430 1.006 RESID 76 (L): H 7.130 7.130 7.540 -0.410 RESID 77 (A): N 122.753 122.753 119.084 3.669 RESID 77 (A): HA 4.446 4.446 4.471 -0.025 RESID 77 (A): C 173.976 173.976 174.750 -0.774 RESID 77 (A): CA 49.422 49.422 49.124 0.298 RESID 77 (A): CB 17.383 17.383 18.941 -1.558 RESID 77 (A): H 7.784 7.784 7.609 0.175 RESID 78 (P): HA 4.386 4.386 4.460 -0.074 RESID 78 (P): C 177.311 177.311 176.594 0.717 RESID 78 (P): CA 64.598 64.598 63.714 0.884 RESID 78 (P): CB 32.141 32.141 31.625 0.516 RESID 79 (N): N 111.571 111.571 116.376 -4.805 RESID 79 (N): HA 4.754 4.754 4.810 -0.056 RESID 79 (N): C 175.765 175.765 174.927 0.838 RESID 79 (N): CA 53.162 53.162 53.202 -0.040 RESID 79 (N): CB 37.882 37.882 39.445 -1.563 RESID 79 (N): H 7.868 7.868 8.240 -0.372 RESID 80 (L): N 119.219 119.219 119.273 -0.054 RESID 80 (L): HA 4.368 4.368 4.486 -0.118 RESID 80 (L): C 175.715 175.715 175.089 0.626 RESID 80 (L): CA 53.849 53.849 53.342 0.507 RESID 80 (L): CB 43.172 43.172 44.816 -1.644 RESID 80 (L): H 7.176 7.176 7.299 -0.123 RESID 81 (H): N 123.894 123.894 121.378 2.516 RESID 81 (H): HA 4.742 4.742 4.846 -0.104 RESID 81 (H): C 176.185 176.185 174.585 1.600 RESID 81 (H): CA 55.492 55.492 54.891 0.601 RESID 81 (H): CB 33.176 33.176 32.834 0.342 RESID 81 (H): H 9.023 9.023 8.126 0.897 RESID 82 (P): HA 4.013 4.013 4.222 -0.209 RESID 82 (P): C 178.774 178.774 178.526 0.248 RESID 82 (P): CA 66.395 66.395 65.537 0.858 RESID 82 (P): CB 32.035 32.035 32.078 -0.043 RESID 83 (E): N 120.128 120.128 118.945 1.183 RESID 83 (E): HA 4.410 4.410 4.256 0.154 RESID 83 (E): C 181.651 181.651 178.874 2.777 RESID 83 (E): CA 59.229 59.229 59.193 0.036 RESID 83 (E): CB 29.296 29.296 29.565 -0.269 RESID 83 (E): H 11.938 11.938 8.466 3.472 RESID 84 (Q): N 117.052 117.052 119.670 -2.618 RESID 84 (Q): HA 3.981 3.981 3.920 0.061 RESID 84 (Q): C 179.958 179.958 178.668 1.290 RESID 84 (Q): CA 58.950 58.950 58.664 0.286 RESID 84 (Q): CB 30.670 30.670 28.489 2.181 RESID 84 (Q): H 7.467 7.467 7.548 -0.081 RESID 85 (I): N 120.448 120.448 120.630 -0.182 RESID 85 (I): HA 3.333 3.333 3.707 -0.374 RESID 85 (I): C 176.960 176.960 178.082 -1.122 RESID 85 (I): CA 66.528 66.528 65.362 1.166 RESID 85 (I): CB 37.812 37.812 37.680 0.132 RESID 85 (I): H 7.750 7.750 7.849 -0.099 RESID 86 (R): N 119.593 119.593 119.430 0.163 RESID 86 (R): HA 3.723 3.723 3.860 -0.137 RESID 86 (R): C 177.115 177.115 178.357 -1.242 RESID 86 (R): CA 60.819 60.819 59.578 1.242 RESID 86 (R): CB 30.226 30.226 29.739 0.487 RESID 86 (R): H 8.868 8.868 7.593 1.275 RESID 87 (Y): N 116.869 116.869 120.115 -3.246 RESID 87 (Y): HA 4.500 4.500 4.174 0.326 RESID 87 (Y): C 177.597 177.597 177.715 -0.118 RESID 87 (Y): CA 60.123 60.123 61.109 -0.986 RESID 87 (Y): CB 38.435 38.435 38.227 0.208 RESID 87 (Y): H 7.684 7.684 7.816 -0.132 RESID 88 (S): N 110.655 110.655 116.278 -5.623 RESID 88 (S): HA 4.155 4.155 3.892 0.263 RESID 88 (S): C 177.666 177.666 176.524 1.142 RESID 88 (S): CA 61.207 61.207 61.593 -0.385 RESID 88 (S): CB 62.880 62.880 62.234 0.646 RESID 88 (S): H 7.510 7.510 8.354 -0.844 RESID 89 (L): N 119.356 119.356 123.205 -3.849 RESID 89 (L): HA 4.193 4.193 4.174 0.019 RESID 89 (L): C 180.057 180.057 179.860 0.197 RESID 89 (L): CA 57.377 57.377 57.646 -0.269 RESID 89 (L): CB 43.345 43.345 41.372 1.973 RESID 89 (L): H 8.522 8.522 8.630 -0.108 RESID 90 (E): N 120.190 120.190 119.566 0.624 RESID 90 (E): HA 4.116 4.116 4.328 -0.212 RESID 90 (E): C 177.812 177.812 179.278 -1.466 RESID 90 (E): CA 59.042 59.042 59.348 -0.306 RESID 90 (E): CB 29.992 29.992 29.116 0.876 RESID 90 (E): H 8.511 8.511 7.970 0.541 RESID 91 (N): N 115.736 115.736 116.430 -0.694 RESID 91 (N): HA 4.686 4.686 4.406 0.280 RESID 91 (N): C 177.109 177.109 177.107 0.002 RESID 91 (N): CA 55.690 55.690 55.549 0.141 RESID 91 (N): CB 40.486 40.486 38.736 1.750 RESID 91 (N): H 7.465 7.465 7.902 -0.437 RESID 92 (T): N 110.330 110.330 110.430 -0.100 RESID 92 (T): HA 4.142 4.142 4.228 -0.086 RESID 92 (T): C 176.599 176.599 176.059 0.540 RESID 92 (T): CA 62.581 62.581 63.719 -1.138 RESID 92 (T): CB 70.198 70.198 70.385 -0.187 RESID 92 (T): H 9.251 9.251 8.114 1.137 RESID 93 (G): N 112.211 112.211 112.044 0.167 RESID 93 (G): C 174.132 174.132 173.410 0.722 RESID 93 (G): CA 45.671 45.671 45.365 0.306 RESID 93 (G): H 8.682 8.682 8.242 0.440 RESID 94 (S): N 111.808 111.808 113.605 -1.797 RESID 94 (S): HA 4.784 4.784 4.774 0.010 RESID 94 (S): C 173.862 173.862 174.398 -0.536 RESID 94 (S): CA 56.221 56.221 55.913 0.308 RESID 94 (S): CB 64.454 64.454 65.016 -0.562 RESID 94 (S): H 8.058 8.058 7.271 0.787 RESID 95 (V): N 129.818 129.818 125.382 4.436 RESID 95 (V): HA 3.357 3.357 3.783 -0.426 RESID 95 (V): C 176.909 176.909 177.265 -0.356 RESID 95 (V): CA 66.806 66.806 64.920 1.886 RESID 95 (V): CB 32.319 32.319 31.876 0.443 RESID 95 (V): H 8.983 8.983 8.770 0.213 RESID 96 (E): N 117.745 117.745 119.479 -1.734 RESID 96 (E): HA 3.824 3.824 3.841 -0.017 RESID 96 (E): C 179.126 179.126 178.219 0.907 RESID 96 (E): CA 60.825 60.825 60.089 0.737 RESID 96 (E): CB 29.009 29.009 28.887 0.122 RESID 96 (E): H 8.673 8.673 8.005 0.668 RESID 97 (E): N 120.049 120.049 119.201 0.848 RESID 97 (E): HA 4.146 4.146 4.155 -0.009 RESID 97 (E): C 178.947 178.947 178.773 0.174 RESID 97 (E): CA 58.941 58.941 58.992 -0.051 RESID 97 (E): CB 29.744 29.744 28.879 0.865 RESID 97 (E): H 8.125 8.125 8.136 -0.011 RESID 98 (T): N 118.623 118.623 116.613 2.010 RESID 98 (T): HA 3.805 3.805 4.068 -0.263 RESID 98 (T): C 175.676 175.676 176.716 -1.040 RESID 98 (T): CA 70.162 70.162 67.017 3.145 RESID 98 (T): CB 69.317 69.317 68.593 0.725 RESID 98 (T): H 8.038 8.038 7.481 0.557 RESID 99 (V): N 120.683 120.683 120.565 0.118 RESID 99 (V): HA 3.541 3.541 3.854 -0.313 RESID 99 (V): C 177.456 177.456 177.959 -0.503 RESID 99 (V): CA 67.924 67.924 66.198 1.726 RESID 99 (V): CB 31.566 31.566 30.653 0.913 RESID 99 (V): H 8.724 8.724 8.528 0.196 RESID 100 (E): N 120.914 120.914 120.103 0.811 RESID 100 (E): HA 4.014 4.014 4.145 -0.131 RESID 100 (E): C 179.857 179.857 179.378 0.479 RESID 100 (E): CA 60.220 60.220 59.801 0.419 RESID 100 (E): CB 29.208 29.208 29.470 -0.262 RESID 100 (E): H 8.324 8.324 8.026 0.298 RESID 101 (R): N 118.451 118.451 118.039 0.412 RESID 101 (R): HA 3.873 3.873 4.175 -0.302 RESID 101 (R): C 178.078 178.078 178.349 -0.271 RESID 101 (R): CA 59.978 59.978 59.102 0.876 RESID 101 (R): CB 29.946 29.946 29.845 0.102 RESID 101 (R): H 8.197 8.197 8.599 -0.402 RESID 102 (Y): N 119.888 119.888 123.518 -3.630 RESID 102 (Y): HA 4.475 4.475 4.194 0.281 RESID 102 (Y): C 180.056 180.056 177.878 2.178 RESID 102 (Y): CA 61.526 61.526 61.316 0.210 RESID 102 (Y): CB 37.516 37.516 38.383 -0.867 RESID 102 (Y): H 8.180 8.180 8.214 -0.034 RESID 103 (L): N 122.091 122.091 118.945 3.146 RESID 103 (L): HA 3.831 3.831 3.652 0.179 RESID 103 (L): C 178.973 178.973 178.035 0.938 RESID 103 (L): CA 57.425 57.425 57.404 0.021 RESID 103 (L): CB 41.622 41.622 41.261 0.361 RESID 103 (L): H 9.050 9.050 8.188 0.862 RESID 104 (R): N 116.388 116.388 119.553 -3.165 RESID 104 (R): HA 4.376 4.376 4.257 0.119 RESID 104 (R): C 176.877 176.877 177.566 -0.689 RESID 104 (R): CA 56.572 56.572 55.913 0.659 RESID 104 (R): CB 30.478 30.478 30.391 0.087 RESID 104 (R): H 7.888 7.888 7.517 0.371 RESID 105 (G): N 107.432 107.432 109.723 -2.291 RESID 105 (G): C 174.796 174.796 174.695 0.101 RESID 105 (G): CA 45.332 45.332 45.330 0.002 RESID 105 (G): H 7.688 7.688 7.932 -0.244 RESID 106 (D): N 121.505 121.505 120.559 0.946 RESID 106 (D): HA 4.381 4.381 4.629 -0.248 RESID 106 (D): C 175.595 175.595 176.053 -0.458 RESID 106 (D): CA 55.037 55.037 54.792 0.245 RESID 106 (D): CB 40.571 40.571 42.493 -1.922 RESID 106 (D): H 7.878 7.878 8.116 -0.238 RESID 107 (E): N 119.581 119.581 118.807 0.774 RESID 107 (E): HA 4.382 4.382 4.432 -0.050 RESID 107 (E): C 177.123 177.123 175.326 1.797 RESID 107 (E): CA 56.475 56.475 56.855 -0.380 RESID 107 (E): CB 30.522 30.522 29.867 0.654 RESID 107 (E): H 8.394 8.394 8.424 -0.030 RESID 108 (F): N 126.975 126.975 124.223 2.752 RESID 108 (F): HA 4.622 4.622 4.721 -0.099 RESID 108 (F): C 176.186 176.186 174.837 1.349 RESID 108 (F): CA 57.230 57.230 57.073 0.157 RESID 108 (F): CB 40.244 40.244 40.696 -0.452 RESID 108 (F): H 9.373 9.373 8.715 0.658 RESID 109 (S): N 121.198 121.198 118.948 2.250 RESID 109 (S): HA 4.582 4.582 4.584 -0.002 RESID 109 (S): C 175.060 175.060 173.153 1.907 RESID 109 (S): CA 58.928 58.928 57.682 1.246 RESID 109 (S): CB 64.213 64.213 64.930 -0.716 RESID 109 (S): H 8.694 8.694 8.542 0.152 RESID 110 (F): N 121.734 121.734 119.934 1.800 RESID 110 (F): HA 4.187 4.187 4.351 -0.164 RESID 110 (F): C 172.930 172.930 173.919 -0.989 RESID 110 (F): CA 57.749 57.749 55.670 2.079 RESID 110 (F): CB 38.497 38.497 39.343 -0.846 RESID 110 (F): H 8.965 8.965 8.209 0.756 RESID 111 (P): HA 3.349 3.349 3.909 -0.560 RESID 111 (P): CA 61.072 61.072 61.376 -0.304 RESID 112 (P): HA 4.318 4.318 4.321 -0.003 RESID 112 (P): C 177.703 177.703 177.959 -0.256 RESID 112 (P): CA 63.589 63.589 63.852 -0.263 RESID 112 (P): CB 31.758 31.758 31.499 0.259 RESID 113 (G): N 110.960 110.960 110.429 0.531 RESID 113 (G): C 174.074 174.074 174.951 -0.877 RESID 113 (G): CA 45.160 45.160 45.210 -0.050 RESID 113 (G): H 8.682 8.682 8.402 0.280 RESID 114 (F): N 120.992 120.992 120.919 0.073 RESID 114 (F): HA 4.310 4.310 4.348 -0.038 RESID 114 (F): C 174.567 174.567 176.454 -1.887 RESID 114 (F): CA 59.324 59.324 58.829 0.495 RESID 114 (F): CB 40.149 40.149 39.657 0.492 RESID 114 (F): H 7.771 7.771 7.902 -0.131 N HA C CA CB H RESID 43 (M): 0.562 -0.282 0.067 -1.997 -0.973 -0.398 RESID 44 (G): 0.614 ----- -0.731 -0.102 ----- -0.005 RESID 45 (P): ----- 0.024 0.987 -0.043 -0.151 ----- RESID 46 (Q): 3.022 -0.056 2.692 0.810 -0.609 1.034 RESID 47 (G): 1.420 ----- 0.957 0.716 ----- 0.206 RESID 48 (S): -1.579 -0.379 1.435 0.510 -2.002 -0.063 RESID 49 (T): -0.808 -0.109 0.942 0.441 0.188 0.131 RESID 50 (Q): -0.313 -0.236 1.402 1.111 -0.510 -0.160 RESID 51 (N): 1.075 -0.454 0.798 1.105 -1.013 -0.125 RESID 52 (A): 1.104 -0.091 1.581 0.971 -0.496 -0.276 RESID 53 (L): -0.881 -0.313 0.612 1.074 -2.527 -0.052 RESID 54 (R): -1.077 0.004 0.662 0.120 -0.095 -0.183 RESID 55 (R): 0.668 0.145 0.397 -0.566 0.146 -0.113 RESID 56 (T): -3.915 -0.064 0.536 -0.062 0.369 -0.374 RESID 57 (G): 0.595 ----- -0.380 0.670 ----- 0.197 RESID 58 (R): -0.399 0.107 -1.433 0.151 -0.110 -0.179 RESID 59 (V): 1.351 0.287 0.569 -1.357 0.804 -0.169 RESID 60 (N): 3.924 -0.043 -0.447 0.098 0.311 0.833 RESID 61 (G): -0.025 ----- -0.153 -0.414 ----- -0.259 RESID 62 (G): 1.378 ----- 0.634 0.967 ----- 0.389 RESID 63 (H): 2.091 -0.061 -0.409 1.889 0.247 0.257 RESID 64 (P): ----- -0.234 -0.742 0.355 0.005 ----- RESID 65 (V): 2.547 -0.279 0.465 2.797 0.785 0.192 RESID 66 (T): 5.458 0.102 0.791 -0.731 0.218 -0.010 RESID 67 (T): 0.059 -0.062 0.047 -0.466 -0.014 0.326 RESID 68 (Q): 0.550 -0.164 0.957 0.888 0.183 -0.481 RESID 69 (M): 1.785 -0.266 -0.863 1.017 2.710 0.003 RESID 70 (V): -1.992 -0.194 0.313 -1.221 0.459 -0.337 RESID 71 (E): -0.297 0.027 -0.100 -0.243 0.772 0.251 RESID 72 (T): -1.190 -0.064 0.222 -0.025 0.084 -0.107 RESID 73 (V): -1.858 -0.171 -0.500 -0.537 -0.494 -0.283 RESID 74 (Q): 1.367 -0.176 -0.534 0.081 1.013 0.390 RESID 75 (N): -4.096 -0.088 -1.492 -0.369 0.311 -0.832 RESID 76 (L): 1.489 -0.063 -0.822 -0.387 1.006 -0.410 RESID 77 (A): 3.669 -0.025 -0.774 0.298 -1.558 0.175 RESID 78 (P): ----- -0.074 0.717 0.884 0.516 ----- RESID 79 (N): -4.805 -0.056 0.838 -0.040 -1.563 -0.372 RESID 80 (L): -0.054 -0.118 0.626 0.507 -1.644 -0.123 RESID 81 (H): 2.516 -0.104 1.600 0.601 0.342 0.897 RESID 82 (P): ----- -0.209 0.248 0.858 -0.043 ----- RESID 83 (E): 1.183 0.154 2.777 0.036 -0.269 3.472 RESID 84 (Q): -2.618 0.061 1.290 0.286 2.181 -0.081 RESID 85 (I): -0.182 -0.374 -1.122 1.166 0.132 -0.099 RESID 86 (R): 0.163 -0.137 -1.242 1.242 0.487 1.275 RESID 87 (Y): -3.246 0.326 -0.118 -0.986 0.208 -0.132 RESID 88 (S): -5.623 0.263 1.142 -0.385 0.646 -0.844 RESID 89 (L): -3.849 0.019 0.197 -0.269 1.973 -0.108 RESID 90 (E): 0.624 -0.212 -1.466 -0.306 0.876 0.541 RESID 91 (N): -0.694 0.280 0.002 0.141 1.750 -0.437 RESID 92 (T): -0.100 -0.086 0.540 -1.138 -0.187 1.137 RESID 93 (G): 0.167 ----- 0.722 0.306 ----- 0.440 RESID 94 (S): -1.797 0.010 -0.536 0.308 -0.562 0.787 RESID 95 (V): 4.436 -0.426 -0.356 1.886 0.443 0.213 RESID 96 (E): -1.734 -0.017 0.907 0.737 0.122 0.668 RESID 97 (E): 0.848 -0.009 0.174 -0.051 0.865 -0.011 RESID 98 (T): 2.010 -0.263 -1.040 3.145 0.725 0.557 RESID 99 (V): 0.118 -0.313 -0.503 1.726 0.913 0.196 RESID 100 (E): 0.811 -0.131 0.479 0.419 -0.262 0.298 RESID 101 (R): 0.412 -0.302 -0.271 0.876 0.102 -0.402 RESID 102 (Y): -3.630 0.281 2.178 0.210 -0.867 -0.034 RESID 103 (L): 3.146 0.179 0.938 0.021 0.361 0.862 RESID 104 (R): -3.165 0.119 -0.689 0.659 0.087 0.371 RESID 105 (G): -2.291 ----- 0.101 0.002 ----- -0.244 RESID 106 (D): 0.946 -0.248 -0.458 0.245 -1.922 -0.238 RESID 107 (E): 0.774 -0.050 1.797 -0.380 0.654 -0.030 RESID 108 (F): 2.752 -0.099 1.349 0.157 -0.452 0.658 RESID 109 (S): 2.250 -0.002 1.907 1.246 -0.716 0.152 RESID 110 (F): 1.800 -0.164 -0.989 2.079 -0.846 0.756 RESID 111 (P): ----- -0.560 ----- -0.304 ----- ----- RESID 112 (P): ----- -0.003 -0.256 -0.263 0.259 ----- RESID 113 (G): 0.531 ----- -0.877 -0.050 ----- 0.280 RESID 114 (F): 0.073 -0.038 -1.887 0.495 0.492 -0.131 DATA CS_STAT_INFO N RMS: 2.220 ppm Count: 66 Average Difference: -0.122 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 81 Average Difference: 0.067 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 72 Average Difference: -0.225 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 73 Average Difference: -0.319 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 64 Average Difference: -0.047 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 66 Average Difference: -0.149 +/- 0.609 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 42 (A): HA 4.357 4.357 4.412 -0.055 RESID 42 (A): C 177.825 177.825 177.699 0.126 RESID 42 (A): CA 52.674 52.674 52.016 0.659 RESID 42 (A): CB 19.452 19.452 19.404 0.048 RESID 43 (M): N 119.667 119.667 118.231 1.436 RESID 43 (M): HA 4.549 4.549 4.117 0.432 RESID 43 (M): C 176.478 176.478 175.491 0.987 RESID 43 (M): CA 55.344 55.344 55.070 0.274 RESID 43 (M): CB 33.129 33.129 31.554 1.575 RESID 43 (M): H 8.507 8.507 8.061 0.446 RESID 44 (G): N 110.244 110.244 108.425 1.819 RESID 44 (G): C 172.009 172.009 172.015 -0.006 RESID 44 (G): CA 44.642 44.642 44.165 0.477 RESID 44 (G): H 8.251 8.251 8.250 0.001 RESID 45 (P): HA 4.433 4.433 4.586 -0.153 RESID 45 (P): C 177.510 177.510 176.687 0.823 RESID 45 (P): CA 63.405 63.405 62.433 0.972 RESID 45 (P): CB 32.106 32.106 32.501 -0.395 RESID 46 (Q): N 120.607 120.607 118.354 2.253 RESID 46 (Q): HA 4.346 4.346 4.298 0.048 RESID 46 (Q): C 176.687 176.687 176.557 0.130 RESID 46 (Q): CA 56.056 56.056 56.256 -0.200 RESID 46 (Q): CB 29.423 29.423 29.011 0.412 RESID 46 (Q): H 8.628 8.628 8.402 0.226 RESID 47 (G): N 110.011 110.011 107.616 2.395 RESID 47 (G): C 174.308 174.308 172.850 1.458 RESID 47 (G): CA 45.434 45.434 44.769 0.665 RESID 47 (G): H 8.411 8.411 7.850 0.561 RESID 48 (S): N 115.646 115.646 116.456 -0.810 RESID 48 (S): HA 4.542 4.542 4.658 -0.116 RESID 48 (S): C 175.288 175.288 173.738 1.550 RESID 48 (S): CA 58.437 58.437 57.675 0.762 RESID 48 (S): CB 63.965 63.965 64.065 -0.100 RESID 48 (S): H 8.284 8.284 8.270 0.014 RESID 49 (T): N 115.928 115.928 113.701 2.227 RESID 49 (T): HA 4.343 4.343 4.022 0.321 RESID 49 (T): C 174.948 174.948 174.343 0.605 RESID 49 (T): CA 62.294 62.294 63.344 -1.050 RESID 49 (T): CB 69.614 69.614 67.522 2.092 RESID 49 (T): H 8.282 8.282 8.475 -0.193 RESID 50 (Q): N 122.155 122.155 121.552 0.603 RESID 50 (Q): HA 4.387 4.387 4.177 0.210 RESID 50 (Q): C 176.071 176.071 176.170 -0.099 RESID 50 (Q): CA 56.390 56.390 56.653 -0.263 RESID 50 (Q): CB 29.226 29.226 29.833 -0.607 RESID 50 (Q): H 8.401 8.401 8.340 0.061 RESID 51 (N): N 119.604 119.604 116.997 2.607 RESID 51 (N): HA 4.638 4.638 4.726 -0.088 RESID 51 (N): C 175.275 175.275 174.974 0.301 RESID 51 (N): CA 53.650 53.650 52.389 1.261 RESID 51 (N): CB 38.857 38.857 39.252 -0.395 RESID 51 (N): H 8.395 8.395 8.287 0.108 RESID 52 (A): N 124.054 124.054 120.233 3.821 RESID 52 (A): HA 4.262 4.262 4.102 0.160 RESID 52 (A): C 177.915 177.915 177.151 0.764 RESID 52 (A): CA 53.091 53.091 52.927 0.164 RESID 52 (A): CB 19.174 19.174 17.104 2.070 RESID 52 (A): H 8.227 8.227 8.448 -0.221 RESID 53 (L): N 120.325 120.325 116.439 3.886 RESID 53 (L): HA 4.292 4.292 4.333 -0.041 RESID 53 (L): C 177.531 177.531 176.991 0.540 RESID 53 (L): CA 55.443 55.443 54.536 0.907 RESID 53 (L): CB 42.207 42.207 42.375 -0.168 RESID 53 (L): H 8.097 8.097 7.604 0.493 RESID 54 (R): N 121.409 121.409 121.227 0.182 RESID 54 (R): HA 4.333 4.333 4.199 0.134 RESID 54 (R): C 176.332 176.332 176.475 -0.143 RESID 54 (R): CA 56.187 56.187 56.213 -0.026 RESID 54 (R): CB 30.736 30.736 30.595 0.141 RESID 54 (R): H 8.155 8.155 8.327 -0.172 RESID 55 (R): N 122.380 122.380 125.333 -2.953 RESID 55 (R): HA 4.418 4.418 4.195 0.223 RESID 55 (R): C 176.563 176.563 175.544 1.019 RESID 55 (R): CA 56.289 56.289 57.414 -1.125 RESID 55 (R): CB 30.838 30.838 29.604 1.234 RESID 55 (R): H 8.389 8.389 8.615 -0.226 RESID 56 (T): N 114.693 114.693 116.397 -1.704 RESID 56 (T): HA 4.372 4.372 4.579 -0.207 RESID 56 (T): C 175.062 175.062 174.582 0.480 RESID 56 (T): CA 61.926 61.926 61.364 0.562 RESID 56 (T): CB 70.016 70.016 71.257 -1.241 RESID 56 (T): H 8.204 8.204 8.230 -0.026 RESID 57 (G): N 111.042 111.042 108.230 2.812 RESID 57 (G): C 173.868 173.868 174.297 -0.429 RESID 57 (G): CA 45.291 45.291 45.150 0.141 RESID 57 (G): H 8.424 8.424 8.671 -0.247 RESID 58 (R): N 120.824 120.824 120.262 0.562 RESID 58 (R): HA 4.386 4.386 4.485 -0.099 RESID 58 (R): C 176.522 176.522 174.289 2.233 RESID 58 (R): CA 56.111 56.111 55.853 0.258 RESID 58 (R): CB 31.074 31.074 31.573 -0.499 RESID 58 (R): H 8.232 8.232 7.850 0.382 RESID 59 (V): N 121.437 121.437 122.662 -1.225 RESID 59 (V): HA 4.120 4.120 4.265 -0.145 RESID 59 (V): C 176.022 176.022 175.357 0.665 RESID 59 (V): CA 62.413 62.413 61.014 1.399 RESID 59 (V): CB 32.815 32.815 34.257 -1.442 RESID 59 (V): H 8.307 8.307 8.270 0.037 RESID 60 (N): N 122.487 122.487 119.986 2.501 RESID 60 (N): HA 4.737 4.737 4.695 0.042 RESID 60 (N): C 175.521 175.521 176.103 -0.582 RESID 60 (N): CA 53.375 53.375 54.001 -0.626 RESID 60 (N): CB 39.098 39.098 39.083 0.015 RESID 60 (N): H 8.593 8.593 8.288 0.305 RESID 61 (G): N 109.681 109.681 108.850 0.831 RESID 61 (G): C 174.361 174.361 173.176 1.185 RESID 61 (G): CA 45.499 45.499 45.019 0.480 RESID 61 (G): H 8.407 8.407 8.686 -0.279 RESID 62 (G): N 108.197 108.197 110.379 -2.182 RESID 62 (G): C 173.866 173.866 173.725 0.141 RESID 62 (G): CA 45.112 45.112 44.752 0.360 RESID 62 (G): H 8.209 8.209 7.913 0.296 RESID 63 (H): N 121.370 121.370 119.687 1.683 RESID 63 (H): HA 4.799 4.799 4.882 -0.083 RESID 63 (H): C 173.562 173.562 174.885 -1.323 RESID 63 (H): CA 54.846 54.846 55.338 -0.492 RESID 63 (H): CB 30.172 30.172 29.693 0.479 RESID 63 (H): H 8.587 8.587 8.401 0.186 RESID 64 (P): HA 4.461 4.461 4.518 -0.057 RESID 64 (P): C 176.406 176.406 175.801 0.605 RESID 64 (P): CA 63.088 63.088 63.146 -0.058 RESID 64 (P): CB 32.003 32.003 32.140 -0.137 RESID 65 (V): N 122.214 122.214 116.167 6.047 RESID 65 (V): HA 4.354 4.354 4.747 -0.393 RESID 65 (V): C 176.217 176.217 174.963 1.254 RESID 65 (V): CA 62.233 62.233 58.970 3.263 RESID 65 (V): CB 34.354 34.354 35.592 -1.238 RESID 65 (V): H 8.436 8.436 8.033 0.403 RESID 66 (T): N 118.215 118.215 112.354 5.861 RESID 66 (T): HA 4.844 4.844 4.824 0.020 RESID 66 (T): C 175.632 175.632 176.250 -0.618 RESID 66 (T): CA 59.250 59.250 59.897 -0.646 RESID 66 (T): CB 71.632 71.632 72.120 -0.488 RESID 66 (T): H 7.765 7.765 8.054 -0.289 RESID 67 (T): N 116.809 116.809 118.413 -1.604 RESID 67 (T): HA 3.846 3.846 3.802 0.044 RESID 67 (T): C 176.323 176.323 176.627 -0.304 RESID 67 (T): CA 66.206 66.206 67.445 -1.239 RESID 67 (T): CB 68.417 68.417 68.440 -0.023 RESID 67 (T): H 8.901 8.901 8.893 0.008 RESID 68 (Q): N 120.255 120.255 119.366 0.889 RESID 68 (Q): HA 4.083 4.083 4.130 -0.047 RESID 68 (Q): C 179.056 179.056 178.356 0.700 RESID 68 (Q): CA 59.654 59.654 58.680 0.974 RESID 68 (Q): CB 27.931 27.931 27.774 0.157 RESID 68 (Q): H 8.290 8.290 8.766 -0.476 RESID 69 (M): N 120.434 120.434 118.728 1.706 RESID 69 (M): HA 3.918 3.918 4.130 -0.212 RESID 69 (M): C 177.390 177.390 178.249 -0.859 RESID 69 (M): CA 59.757 59.757 59.000 0.757 RESID 69 (M): CB 35.178 35.178 32.498 2.680 RESID 69 (M): H 7.718 7.718 8.188 -0.470 RESID 70 (V): N 118.137 118.137 119.780 -1.643 RESID 70 (V): HA 3.334 3.334 3.461 -0.127 RESID 70 (V): C 177.985 177.985 177.904 0.081 RESID 70 (V): CA 66.374 66.374 66.816 -0.442 RESID 70 (V): CB 31.689 31.689 31.182 0.507 RESID 70 (V): H 7.322 7.322 7.612 -0.290 RESID 71 (E): N 118.717 118.717 118.184 0.533 RESID 71 (E): HA 3.932 3.932 3.912 0.020 RESID 71 (E): C 178.984 178.984 179.174 -0.190 RESID 71 (E): CA 59.328 59.328 59.350 -0.022 RESID 71 (E): CB 29.582 29.582 28.962 0.620 RESID 71 (E): H 8.446 8.446 8.110 0.336 RESID 72 (T): N 116.413 116.413 117.186 -0.773 RESID 72 (T): HA 3.885 3.885 3.966 -0.081 RESID 72 (T): C 176.837 176.837 176.783 0.054 RESID 72 (T): CA 66.924 66.924 66.423 0.501 RESID 72 (T): CB 68.594 68.594 68.626 -0.032 RESID 72 (T): H 8.055 8.055 8.024 0.031 RESID 73 (V): N 119.440 119.440 121.359 -1.919 RESID 73 (V): HA 3.361 3.361 3.527 -0.166 RESID 73 (V): C 177.119 177.119 177.708 -0.589 RESID 73 (V): CA 66.473 66.473 67.216 -0.743 RESID 73 (V): CB 30.913 30.913 31.197 -0.284 RESID 73 (V): H 7.521 7.521 7.831 -0.310 RESID 74 (Q): N 120.105 120.105 118.877 1.228 RESID 74 (Q): HA 3.641 3.641 3.970 -0.329 RESID 74 (Q): C 177.761 177.761 178.097 -0.336 RESID 74 (Q): CA 58.724 58.724 58.544 0.180 RESID 74 (Q): CB 29.297 29.297 28.226 1.071 RESID 74 (Q): H 8.884 8.884 8.503 0.381 RESID 75 (N): N 113.460 113.460 117.720 -4.260 RESID 75 (N): HA 4.362 4.362 4.448 -0.086 RESID 75 (N): C 176.122 176.122 177.530 -1.408 RESID 75 (N): CA 55.491 55.491 55.884 -0.393 RESID 75 (N): CB 38.972 38.972 38.649 0.323 RESID 75 (N): H 7.472 7.472 8.093 -0.621 RESID 76 (L): N 118.225 118.225 117.842 0.383 RESID 76 (L): HA 4.307 4.307 4.269 0.038 RESID 76 (L): C 175.358 175.358 176.746 -1.388 RESID 76 (L): CA 55.378 55.378 56.713 -1.335 RESID 76 (L): CB 43.436 43.436 42.578 0.858 RESID 76 (L): H 7.130 7.130 7.644 -0.514 RESID 77 (A): N 122.753 122.753 119.425 3.328 RESID 77 (A): HA 4.446 4.446 4.530 -0.084 RESID 77 (A): C 173.976 173.976 175.205 -1.229 RESID 77 (A): CA 49.422 49.422 48.448 0.974 RESID 77 (A): CB 17.383 17.383 18.622 -1.239 RESID 77 (A): H 7.784 7.784 7.998 -0.214 RESID 78 (P): HA 4.386 4.386 4.378 0.008 RESID 78 (P): C 177.311 177.311 176.866 0.445 RESID 78 (P): CA 64.598 64.598 63.963 0.635 RESID 78 (P): CB 32.141 32.141 31.779 0.362 RESID 79 (N): N 111.571 111.571 115.847 -4.276 RESID 79 (N): HA 4.754 4.754 4.665 0.089 RESID 79 (N): C 175.765 175.765 175.749 0.016 RESID 79 (N): CA 53.162 53.162 53.316 -0.154 RESID 79 (N): CB 37.882 37.882 39.355 -1.474 RESID 79 (N): H 7.868 7.868 7.975 -0.107 RESID 80 (L): N 119.219 119.219 119.974 -0.755 RESID 80 (L): HA 4.368 4.368 4.314 0.054 RESID 80 (L): C 175.715 175.715 175.656 0.059 RESID 80 (L): CA 53.849 53.849 54.026 -0.177 RESID 80 (L): CB 43.172 43.172 43.662 -0.490 RESID 80 (L): H 7.176 7.176 7.458 -0.282 RESID 81 (H): N 123.894 123.894 121.851 2.043 RESID 81 (H): HA 4.742 4.742 4.771 -0.029 RESID 81 (H): C 176.185 176.185 174.691 1.494 RESID 81 (H): CA 55.492 55.492 55.726 -0.234 RESID 81 (H): CB 33.176 33.176 32.700 0.475 RESID 81 (H): H 9.023 9.023 8.834 0.189 RESID 82 (P): HA 4.013 4.013 4.241 -0.228 RESID 82 (P): C 178.774 178.774 178.487 0.287 RESID 82 (P): CA 66.395 66.395 65.588 0.806 RESID 82 (P): CB 32.035 32.035 32.091 -0.056 RESID 83 (E): N 120.128 120.128 118.804 1.324 RESID 83 (E): HA 4.410 4.410 4.183 0.227 RESID 83 (E): C 181.651 181.651 178.833 2.818 RESID 83 (E): CA 59.229 59.229 59.194 0.035 RESID 83 (E): CB 29.296 29.296 29.571 -0.275 RESID 83 (E): H 11.938 11.938 8.270 3.668 RESID 84 (Q): N 117.052 117.052 119.361 -2.309 RESID 84 (Q): HA 3.981 3.981 3.778 0.203 RESID 84 (Q): C 179.958 179.958 178.563 1.395 RESID 84 (Q): CA 58.950 58.950 58.628 0.322 RESID 84 (Q): CB 30.670 30.670 28.447 2.223 RESID 84 (Q): H 7.467 7.467 7.500 -0.033 RESID 85 (I): N 120.448 120.448 120.356 0.092 RESID 85 (I): HA 3.333 3.333 3.618 -0.285 RESID 85 (I): C 176.960 176.960 177.534 -0.574 RESID 85 (I): CA 66.528 66.528 65.382 1.146 RESID 85 (I): CB 37.812 37.812 37.499 0.313 RESID 85 (I): H 7.750 7.750 7.601 0.149 RESID 86 (R): N 119.593 119.593 119.351 0.242 RESID 86 (R): HA 3.723 3.723 3.877 -0.154 RESID 86 (R): C 177.115 177.115 178.325 -1.210 RESID 86 (R): CA 60.819 60.819 59.880 0.939 RESID 86 (R): CB 30.226 30.226 29.712 0.514 RESID 86 (R): H 8.868 8.868 7.802 1.066 RESID 87 (Y): N 116.869 116.869 119.284 -2.415 RESID 87 (Y): HA 4.500 4.500 4.302 0.198 RESID 87 (Y): C 177.597 177.597 178.133 -0.536 RESID 87 (Y): CA 60.123 60.123 60.712 -0.589 RESID 87 (Y): CB 38.435 38.435 38.061 0.374 RESID 87 (Y): H 7.684 7.684 7.670 0.014 RESID 88 (S): N 110.655 110.655 116.200 -5.545 RESID 88 (S): HA 4.155 4.155 3.965 0.190 RESID 88 (S): C 177.666 177.666 176.779 0.887 RESID 88 (S): CA 61.207 61.207 62.564 -1.357 RESID 88 (S): CB 62.880 62.880 62.995 -0.115 RESID 88 (S): H 7.510 7.510 8.329 -0.819 RESID 89 (L): N 119.356 119.356 122.424 -3.068 RESID 89 (L): HA 4.193 4.193 4.099 0.094 RESID 89 (L): C 180.057 180.057 179.961 0.096 RESID 89 (L): CA 57.377 57.377 57.991 -0.614 RESID 89 (L): CB 43.345 43.345 41.664 1.681 RESID 89 (L): H 8.522 8.522 8.891 -0.369 RESID 90 (E): N 120.190 120.190 119.475 0.715 RESID 90 (E): HA 4.116 4.116 4.192 -0.076 RESID 90 (E): C 177.812 177.812 179.223 -1.411 RESID 90 (E): CA 59.042 59.042 59.607 -0.565 RESID 90 (E): CB 29.992 29.992 29.395 0.597 RESID 90 (E): H 8.511 8.511 8.045 0.466 RESID 91 (N): N 115.736 115.736 116.727 -0.991 RESID 91 (N): HA 4.686 4.686 4.496 0.190 RESID 91 (N): C 177.109 177.109 177.340 -0.231 RESID 91 (N): CA 55.690 55.690 55.663 0.027 RESID 91 (N): CB 40.486 40.486 38.804 1.682 RESID 91 (N): H 7.465 7.465 7.889 -0.424 RESID 92 (T): N 110.330 110.330 110.602 -0.272 RESID 92 (T): HA 4.142 4.142 4.255 -0.113 RESID 92 (T): C 176.599 176.599 176.108 0.491 RESID 92 (T): CA 62.581 62.581 64.050 -1.469 RESID 92 (T): CB 70.198 70.198 69.937 0.261 RESID 92 (T): H 9.251 9.251 8.252 0.999 RESID 93 (G): N 112.211 112.211 110.374 1.837 RESID 93 (G): C 174.132 174.132 173.689 0.443 RESID 93 (G): CA 45.671 45.671 45.068 0.603 RESID 93 (G): H 8.682 8.682 8.271 0.411 RESID 94 (S): N 111.808 111.808 115.023 -3.215 RESID 94 (S): HA 4.784 4.784 4.832 -0.048 RESID 94 (S): C 173.862 173.862 174.237 -0.375 RESID 94 (S): CA 56.221 56.221 57.461 -1.240 RESID 94 (S): CB 64.454 64.454 66.422 -1.968 RESID 94 (S): H 8.058 8.058 7.397 0.661 RESID 95 (V): N 129.818 129.818 125.980 3.838 RESID 95 (V): HA 3.357 3.357 3.605 -0.248 RESID 95 (V): C 176.909 176.909 177.656 -0.747 RESID 95 (V): CA 66.806 66.806 67.369 -0.563 RESID 95 (V): CB 32.319 32.319 31.709 0.611 RESID 95 (V): H 8.983 8.983 8.972 0.011 RESID 96 (E): N 117.745 117.745 119.405 -1.660 RESID 96 (E): HA 3.824 3.824 3.998 -0.174 RESID 96 (E): C 179.126 179.126 178.310 0.816 RESID 96 (E): CA 60.825 60.825 59.662 1.163 RESID 96 (E): CB 29.009 29.009 28.693 0.316 RESID 96 (E): H 8.673 8.673 8.600 0.073 RESID 97 (E): N 120.049 120.049 120.006 0.043 RESID 97 (E): HA 4.146 4.146 4.107 0.039 RESID 97 (E): C 178.947 178.947 178.941 0.006 RESID 97 (E): CA 58.941 58.941 59.401 -0.460 RESID 97 (E): CB 29.744 29.744 28.977 0.767 RESID 97 (E): H 8.125 8.125 8.647 -0.522 RESID 98 (T): N 118.623 118.623 116.607 2.016 RESID 98 (T): HA 3.805 3.805 4.006 -0.201 RESID 98 (T): C 175.676 175.676 176.681 -1.005 RESID 98 (T): CA 70.162 70.162 67.212 2.950 RESID 98 (T): CB 69.317 69.317 68.878 0.439 RESID 98 (T): H 8.038 8.038 7.537 0.501 RESID 99 (V): N 120.683 120.683 121.447 -0.764 RESID 99 (V): HA 3.541 3.541 3.697 -0.156 RESID 99 (V): C 177.456 177.456 177.622 -0.166 RESID 99 (V): CA 67.924 67.924 66.764 1.160 RESID 99 (V): CB 31.566 31.566 31.489 0.077 RESID 99 (V): H 8.724 8.724 8.265 0.459 RESID 100 (E): N 120.914 120.914 119.837 1.077 RESID 100 (E): HA 4.014 4.014 4.121 -0.107 RESID 100 (E): C 179.857 179.857 178.785 1.072 RESID 100 (E): CA 60.220 60.220 59.846 0.374 RESID 100 (E): CB 29.208 29.208 29.593 -0.385 RESID 100 (E): H 8.324 8.324 8.428 -0.104 RESID 101 (R): N 118.451 118.451 117.239 1.212 RESID 101 (R): HA 3.873 3.873 4.236 -0.363 RESID 101 (R): C 178.078 178.078 178.248 -0.170 RESID 101 (R): CA 59.978 59.978 58.837 1.141 RESID 101 (R): CB 29.946 29.946 30.132 -0.186 RESID 101 (R): H 8.197 8.197 8.229 -0.032 RESID 102 (Y): N 119.888 119.888 123.848 -3.960 RESID 102 (Y): HA 4.475 4.475 4.391 0.084 RESID 102 (Y): C 180.056 180.056 177.915 2.141 RESID 102 (Y): CA 61.526 61.526 61.491 0.035 RESID 102 (Y): CB 37.516 37.516 38.485 -0.969 RESID 102 (Y): H 8.180 8.180 8.212 -0.032 RESID 103 (L): N 122.091 122.091 117.850 4.241 RESID 103 (L): HA 3.831 3.831 3.840 -0.009 RESID 103 (L): C 178.973 178.973 177.909 1.064 RESID 103 (L): CA 57.425 57.425 57.222 0.203 RESID 103 (L): CB 41.622 41.622 41.306 0.316 RESID 103 (L): H 9.050 9.050 8.112 0.938 RESID 104 (R): N 116.388 116.388 120.432 -4.044 RESID 104 (R): HA 4.376 4.376 4.317 0.059 RESID 104 (R): C 176.877 176.877 177.256 -0.379 RESID 104 (R): CA 56.572 56.572 56.363 0.209 RESID 104 (R): CB 30.478 30.478 31.018 -0.540 RESID 104 (R): H 7.888 7.888 7.873 0.015 RESID 105 (G): N 107.432 107.432 109.259 -1.827 RESID 105 (G): C 174.796 174.796 174.481 0.315 RESID 105 (G): CA 45.332 45.332 44.872 0.460 RESID 105 (G): H 7.688 7.688 8.017 -0.329 RESID 106 (D): N 121.505 121.505 121.250 0.255 RESID 106 (D): HA 4.381 4.381 4.608 -0.227 RESID 106 (D): C 175.595 175.595 176.756 -1.161 RESID 106 (D): CA 55.037 55.037 54.373 0.664 RESID 106 (D): CB 40.571 40.571 42.366 -1.795 RESID 106 (D): H 7.878 7.878 7.949 -0.071 RESID 107 (E): N 119.581 119.581 117.930 1.651 RESID 107 (E): HA 4.382 4.382 4.439 -0.057 RESID 107 (E): C 177.123 177.123 175.431 1.692 RESID 107 (E): CA 56.475 56.475 56.812 -0.337 RESID 107 (E): CB 30.522 30.522 30.158 0.364 RESID 107 (E): H 8.394 8.394 8.413 -0.019 RESID 108 (F): N 126.975 126.975 122.825 4.150 RESID 108 (F): HA 4.622 4.622 4.879 -0.257 RESID 108 (F): C 176.186 176.186 175.452 0.734 RESID 108 (F): CA 57.230 57.230 57.346 -0.116 RESID 108 (F): CB 40.244 40.244 40.618 -0.374 RESID 108 (F): H 9.373 9.373 8.767 0.606 RESID 109 (S): N 121.198 121.198 118.992 2.206 RESID 109 (S): HA 4.582 4.582 4.732 -0.150 RESID 109 (S): C 175.060 175.060 173.012 2.048 RESID 109 (S): CA 58.928 58.928 57.649 1.279 RESID 109 (S): CB 64.213 64.213 64.731 -0.518 RESID 109 (S): H 8.694 8.694 8.361 0.333 RESID 110 (F): N 121.734 121.734 119.581 2.153 RESID 110 (F): HA 4.187 4.187 4.449 -0.262 RESID 110 (F): C 172.930 172.930 173.700 -0.770 RESID 110 (F): CA 57.749 57.749 55.526 2.223 RESID 110 (F): CB 38.497 38.497 39.235 -0.738 RESID 110 (F): H 8.965 8.965 8.302 0.663 RESID 111 (P): HA 3.349 3.349 3.463 -0.114 RESID 111 (P): CA 61.072 61.072 61.174 -0.102 RESID 112 (P): HA 4.318 4.318 4.252 0.066 RESID 112 (P): C 177.703 177.703 178.233 -0.530 RESID 112 (P): CA 63.589 63.589 63.344 0.245 RESID 112 (P): CB 31.758 31.758 31.795 -0.037 RESID 113 (G): N 110.960 110.960 110.351 0.609 RESID 113 (G): C 174.074 174.074 175.086 -1.012 RESID 113 (G): CA 45.160 45.160 45.387 -0.227 RESID 113 (G): H 8.682 8.682 8.711 -0.029 RESID 114 (F): N 120.992 120.992 120.492 0.500 RESID 114 (F): HA 4.310 4.310 4.469 -0.159 RESID 114 (F): C 174.567 174.567 176.316 -1.749 RESID 114 (F): CA 59.324 59.324 58.958 0.366 RESID 114 (F): CB 40.149 40.149 39.929 0.220 RESID 114 (F): H 7.771 7.771 7.984 -0.213 N HA C CA CB H RESID 43 (M): 1.436 0.432 0.987 0.274 1.575 0.446 RESID 44 (G): 1.819 ----- -0.006 0.477 ----- 0.001 RESID 45 (P): ----- -0.153 0.823 0.972 -0.395 ----- RESID 46 (Q): 2.253 0.048 0.130 -0.200 0.412 0.226 RESID 47 (G): 2.395 ----- 1.458 0.665 ----- 0.561 RESID 48 (S): -0.810 -0.116 1.550 0.762 -0.100 0.014 RESID 49 (T): 2.227 0.321 0.605 -1.050 2.092 -0.193 RESID 50 (Q): 0.603 0.210 -0.099 -0.263 -0.607 0.061 RESID 51 (N): 2.607 -0.088 0.301 1.261 -0.395 0.108 RESID 52 (A): 3.821 0.160 0.764 0.164 2.070 -0.221 RESID 53 (L): 3.886 -0.041 0.540 0.907 -0.168 0.493 RESID 54 (R): 0.182 0.134 -0.143 -0.026 0.141 -0.172 RESID 55 (R): -2.953 0.223 1.019 -1.125 1.234 -0.226 RESID 56 (T): -1.704 -0.207 0.480 0.562 -1.241 -0.026 RESID 57 (G): 2.812 ----- -0.429 0.141 ----- -0.247 RESID 58 (R): 0.562 -0.099 2.233 0.258 -0.499 0.382 RESID 59 (V): -1.225 -0.145 0.665 1.399 -1.442 0.037 RESID 60 (N): 2.501 0.042 -0.582 -0.626 0.015 0.305 RESID 61 (G): 0.831 ----- 1.185 0.480 ----- -0.279 RESID 62 (G): -2.182 ----- 0.141 0.360 ----- 0.296 RESID 63 (H): 1.683 -0.083 -1.323 -0.492 0.479 0.186 RESID 64 (P): ----- -0.057 0.605 -0.058 -0.137 ----- RESID 65 (V): 6.047 -0.393 1.254 3.263 -1.238 0.403 RESID 66 (T): 5.861 0.020 -0.618 -0.646 -0.488 -0.289 RESID 67 (T): -1.604 0.044 -0.304 -1.239 -0.023 0.008 RESID 68 (Q): 0.889 -0.047 0.700 0.974 0.157 -0.476 RESID 69 (M): 1.706 -0.212 -0.859 0.757 2.680 -0.470 RESID 70 (V): -1.643 -0.127 0.081 -0.442 0.507 -0.290 RESID 71 (E): 0.533 0.020 -0.190 -0.022 0.620 0.336 RESID 72 (T): -0.773 -0.081 0.054 0.501 -0.032 0.031 RESID 73 (V): -1.919 -0.166 -0.589 -0.743 -0.284 -0.310 RESID 74 (Q): 1.228 -0.329 -0.336 0.180 1.071 0.381 RESID 75 (N): -4.260 -0.086 -1.408 -0.393 0.323 -0.621 RESID 76 (L): 0.383 0.038 -1.388 -1.335 0.858 -0.514 RESID 77 (A): 3.328 -0.084 -1.229 0.974 -1.239 -0.214 RESID 78 (P): ----- 0.008 0.445 0.635 0.362 ----- RESID 79 (N): -4.276 0.089 0.016 -0.154 -1.474 -0.107 RESID 80 (L): -0.755 0.054 0.059 -0.177 -0.490 -0.282 RESID 81 (H): 2.043 -0.029 1.494 -0.234 0.475 0.189 RESID 82 (P): ----- -0.228 0.287 0.806 -0.056 ----- RESID 83 (E): 1.324 0.227 2.818 0.035 -0.275 3.668 RESID 84 (Q): -2.309 0.203 1.395 0.322 2.223 -0.033 RESID 85 (I): 0.092 -0.285 -0.574 1.146 0.313 0.149 RESID 86 (R): 0.242 -0.154 -1.210 0.939 0.514 1.066 RESID 87 (Y): -2.415 0.198 -0.536 -0.589 0.374 0.014 RESID 88 (S): -5.545 0.190 0.887 -1.357 -0.115 -0.819 RESID 89 (L): -3.068 0.094 0.096 -0.614 1.681 -0.369 RESID 90 (E): 0.715 -0.076 -1.411 -0.565 0.597 0.466 RESID 91 (N): -0.991 0.190 -0.231 0.027 1.682 -0.424 RESID 92 (T): -0.272 -0.113 0.491 -1.469 0.261 0.999 RESID 93 (G): 1.837 ----- 0.443 0.603 ----- 0.411 RESID 94 (S): -3.215 -0.048 -0.375 -1.240 -1.968 0.661 RESID 95 (V): 3.838 -0.248 -0.747 -0.563 0.611 0.011 RESID 96 (E): -1.660 -0.174 0.816 1.163 0.316 0.073 RESID 97 (E): 0.043 0.039 0.006 -0.460 0.767 -0.522 RESID 98 (T): 2.016 -0.201 -1.005 2.950 0.439 0.501 RESID 99 (V): -0.764 -0.156 -0.166 1.160 0.077 0.459 RESID 100 (E): 1.077 -0.107 1.072 0.374 -0.385 -0.104 RESID 101 (R): 1.212 -0.363 -0.170 1.141 -0.186 -0.032 RESID 102 (Y): -3.960 0.084 2.141 0.035 -0.969 -0.032 RESID 103 (L): 4.241 -0.009 1.064 0.203 0.316 0.938 RESID 104 (R): -4.044 0.059 -0.379 0.209 -0.540 0.015 RESID 105 (G): -1.827 ----- 0.315 0.460 ----- -0.329 RESID 106 (D): 0.255 -0.227 -1.161 0.664 -1.795 -0.071 RESID 107 (E): 1.651 -0.057 1.692 -0.337 0.364 -0.019 RESID 108 (F): 4.150 -0.257 0.734 -0.116 -0.374 0.606 RESID 109 (S): 2.206 -0.150 2.048 1.279 -0.518 0.333 RESID 110 (F): 2.153 -0.262 -0.770 2.223 -0.738 0.663 RESID 111 (P): ----- -0.114 ----- -0.102 ----- ----- RESID 112 (P): ----- 0.066 -0.530 0.245 -0.037 ----- RESID 113 (G): 0.609 ----- -1.012 -0.227 ----- -0.029 RESID 114 (F): 0.500 -0.159 -1.749 0.366 0.220 -0.213 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 66 Average Difference: -0.388 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 81 Average Difference: 0.023 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 72 Average Difference: -0.173 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 73 Average Difference: -0.221 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 64 Average Difference: -0.120 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 66 Average Difference: -0.115 +/- 0.591 ppm