For BMRB entry 18869: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.883 -0.146 RESID 59 (H): C 174.845 174.845 174.539 0.306 RESID 59 (H): CA 56.432 56.432 56.465 -0.033 RESID 59 (H): CB 30.554 30.554 30.905 -0.351 RESID 60 (M): N 121.666 121.666 124.783 -3.117 RESID 60 (M): HA 4.462 4.462 4.374 0.088 RESID 60 (M): C 175.495 175.495 174.813 0.682 RESID 60 (M): CA 55.475 55.475 55.724 -0.249 RESID 60 (M): H 8.324 8.324 8.227 0.097 RESID 61 (A): N 125.934 125.934 123.690 2.244 RESID 61 (A): HA 4.347 4.347 4.418 -0.071 RESID 61 (A): C 177.394 177.394 176.420 0.974 RESID 61 (A): CA 52.572 52.572 51.867 0.705 RESID 61 (A): CB 19.475 19.475 19.839 -0.364 RESID 61 (A): H 8.438 8.438 7.794 0.644 RESID 62 (M): N 120.125 120.125 120.795 -0.670 RESID 62 (M): HA 4.489 4.489 4.595 -0.106 RESID 62 (M): C 175.850 175.850 176.594 -0.744 RESID 62 (M): CA 55.350 55.350 54.689 0.661 RESID 62 (M): H 8.369 8.369 7.972 0.397 RESID 63 (K): N 124.280 124.280 126.258 -1.978 RESID 63 (K): HA 4.645 4.645 4.700 -0.056 RESID 63 (K): C 173.722 173.722 174.178 -0.456 RESID 63 (K): CA 54.242 54.242 54.537 -0.295 RESID 63 (K): CB 32.640 32.640 33.001 -0.361 RESID 63 (K): H 8.390 8.390 8.419 -0.029 RESID 64 (P): HA 4.743 4.743 4.849 -0.106 RESID 64 (P): CA 61.556 61.556 61.227 0.328 RESID 64 (P): CB 30.947 30.947 32.395 -1.448 RESID 65 (P): HA 4.463 4.463 4.253 0.210 RESID 65 (P): C 177.677 177.677 177.075 0.602 RESID 65 (P): CA 63.478 63.478 63.304 0.174 RESID 65 (P): CB 32.089 32.089 32.275 -0.186 RESID 66 (G): N 109.177 109.177 104.618 4.559 RESID 66 (G): C 173.968 173.968 173.884 0.084 RESID 66 (G): CA 45.248 45.248 44.785 0.464 RESID 66 (G): H 8.501 8.501 7.712 0.789 RESID 67 (A): N 123.867 123.867 126.315 -2.448 RESID 67 (A): HA 4.388 4.388 4.198 0.190 RESID 67 (A): C 177.984 177.984 178.557 -0.573 RESID 67 (A): CA 52.558 52.558 53.166 -0.608 RESID 67 (A): CB 19.392 19.392 19.188 0.204 RESID 67 (A): H 8.224 8.224 8.609 -0.385 RESID 68 (Q): N 119.754 119.754 119.379 0.375 RESID 68 (Q): HA 4.389 4.389 4.445 -0.056 RESID 68 (Q): C 176.666 176.666 175.869 0.797 RESID 68 (Q): CA 56.258 56.258 55.167 1.091 RESID 68 (Q): CB 29.511 29.511 29.405 0.106 RESID 68 (Q): H 8.540 8.540 8.260 0.280 RESID 69 (G): N 110.258 110.258 111.294 -1.036 RESID 69 (G): C 174.333 174.333 174.311 0.022 RESID 69 (G): CA 45.516 45.516 45.515 0.001 RESID 69 (G): H 8.516 8.516 8.661 -0.145 RESID 70 (S): N 116.141 116.141 117.032 -0.891 RESID 70 (S): HA 4.504 4.504 4.528 -0.024 RESID 70 (S): C 174.792 174.792 173.933 0.859 RESID 70 (S): CA 58.792 58.792 59.256 -0.464 RESID 70 (S): CB 64.011 64.011 63.784 0.227 RESID 70 (S): H 8.387 8.387 8.165 0.222 RESID 71 (Q): N 122.245 122.245 118.766 3.479 RESID 71 (Q): HA 4.404 4.404 4.588 -0.184 RESID 71 (Q): C 176.805 176.805 174.946 1.859 RESID 71 (Q): CA 57.233 57.233 55.698 1.535 RESID 71 (Q): CB 29.111 29.111 29.449 -0.338 RESID 71 (Q): H 8.639 8.639 7.976 0.663 RESID 72 (S): N 116.778 116.778 115.796 0.982 RESID 72 (S): HA 4.536 4.536 4.406 0.130 RESID 72 (S): C 175.305 175.305 176.296 -0.991 RESID 72 (S): CA 59.356 59.356 60.298 -0.942 RESID 72 (S): CB 63.977 63.977 62.942 1.035 RESID 72 (S): H 8.516 8.516 8.444 0.072 RESID 73 (T): N 119.063 119.063 117.226 1.837 RESID 73 (T): HA 4.045 4.045 4.243 -0.198 RESID 73 (T): C 176.016 176.016 176.627 -0.611 RESID 73 (T): CA 65.705 65.705 65.203 0.502 RESID 73 (T): CB 68.743 68.743 68.767 -0.024 RESID 73 (T): H 8.305 8.305 8.364 -0.059 RESID 74 (Y): N 118.707 118.707 122.150 -3.443 RESID 74 (Y): HA 4.274 4.274 4.416 -0.142 RESID 74 (Y): C 177.613 177.613 177.746 -0.133 RESID 74 (Y): CA 61.104 61.104 60.016 1.088 RESID 74 (Y): CB 38.117 38.117 38.109 0.008 RESID 74 (Y): H 7.905 7.905 8.262 -0.357 RESID 75 (T): N 114.583 114.583 116.893 -2.310 RESID 75 (T): HA 3.992 3.992 3.869 0.123 RESID 75 (T): C 177.381 177.381 175.811 1.570 RESID 75 (T): CA 66.363 66.363 67.442 -1.079 RESID 75 (T): CB 68.324 68.324 68.296 0.028 RESID 75 (T): H 8.027 8.027 7.810 0.217 RESID 76 (D): N 124.495 124.495 122.528 1.967 RESID 76 (D): HA 4.497 4.497 4.310 0.187 RESID 76 (D): C 178.510 178.510 177.769 0.741 RESID 76 (D): CA 57.287 57.287 57.242 0.045 RESID 76 (D): CB 40.229 40.229 40.910 -0.680 RESID 76 (D): H 8.293 8.293 7.637 0.656 RESID 77 (L): N 121.803 121.803 120.431 1.372 RESID 77 (L): HA 4.003 4.003 3.927 0.076 RESID 77 (L): C 177.976 177.976 177.548 0.428 RESID 77 (L): CA 58.024 58.024 57.749 0.275 RESID 77 (L): CB 41.922 41.922 41.620 0.302 RESID 77 (L): H 8.301 8.301 7.267 1.034 RESID 78 (L): N 119.070 119.070 119.123 -0.053 RESID 78 (L): HA 4.037 4.037 3.807 0.230 RESID 78 (L): C 179.095 179.095 178.565 0.530 RESID 78 (L): CA 58.646 58.646 57.794 0.852 RESID 78 (L): CB 41.317 41.317 41.205 0.112 RESID 78 (L): H 8.380 8.380 7.280 1.100 RESID 79 (S): N 114.297 114.297 115.354 -1.057 RESID 79 (S): HA 4.337 4.337 4.111 0.226 RESID 79 (S): C 176.729 176.729 176.859 -0.130 RESID 79 (S): CA 62.031 62.031 61.725 0.306 RESID 79 (S): CB 62.761 62.761 62.523 0.238 RESID 79 (S): H 7.976 7.976 7.513 0.463 RESID 80 (V): N 122.776 122.776 122.071 0.705 RESID 80 (V): HA 3.861 3.861 3.490 0.371 RESID 80 (V): C 178.463 178.463 177.945 0.518 RESID 80 (V): CA 66.195 66.195 66.082 0.113 RESID 80 (V): CB 31.912 31.912 31.245 0.667 RESID 80 (V): H 8.126 8.126 7.764 0.362 RESID 81 (I): N 121.312 121.312 118.556 2.756 RESID 81 (I): HA 3.795 3.795 3.677 0.118 RESID 81 (I): C 177.475 177.475 178.319 -0.844 RESID 81 (I): CA 65.125 65.125 63.980 1.145 RESID 81 (I): CB 37.730 37.730 36.211 1.519 RESID 81 (I): H 8.236 8.236 8.118 0.118 RESID 82 (E): N 119.637 119.637 119.742 -0.105 RESID 82 (E): HA 4.159 4.159 4.009 0.150 RESID 82 (E): C 180.592 180.592 178.961 1.631 RESID 82 (E): CA 59.178 59.178 59.296 -0.118 RESID 82 (E): CB 29.267 29.267 29.453 -0.186 RESID 82 (E): H 8.326 8.326 7.903 0.423 RESID 83 (E): N 119.955 119.955 117.980 1.975 RESID 83 (E): HA 4.059 4.059 4.166 -0.107 RESID 83 (E): C 179.428 179.428 178.781 0.647 RESID 83 (E): CA 59.590 59.590 57.602 1.988 RESID 83 (E): CB 29.271 29.271 29.174 0.097 RESID 83 (E): H 8.383 8.383 7.953 0.430 RESID 84 (M): N 118.367 118.367 118.121 0.246 RESID 84 (M): HA 4.066 4.066 4.340 -0.274 RESID 84 (M): C 179.303 179.303 178.209 1.094 RESID 84 (M): CA 60.047 60.047 58.662 1.385 RESID 84 (M): CB 34.431 34.431 32.772 1.659 RESID 84 (M): H 8.335 8.335 8.021 0.314 RESID 85 (G): N 104.067 104.067 106.552 -2.485 RESID 85 (G): C 176.612 176.612 175.225 1.387 RESID 85 (G): CA 47.543 47.543 47.136 0.407 RESID 85 (G): H 8.219 8.219 7.914 0.305 RESID 86 (K): N 119.651 119.651 118.562 1.089 RESID 86 (K): HA 4.273 4.273 4.320 -0.047 RESID 86 (K): C 177.390 177.390 177.985 -0.595 RESID 86 (K): CA 58.481 58.481 58.418 0.063 RESID 86 (K): CB 32.594 32.594 32.127 0.468 RESID 86 (K): H 7.585 7.585 7.449 0.136 RESID 87 (E): N 114.250 114.250 118.888 -4.638 RESID 87 (E): HA 5.185 5.185 4.242 0.943 RESID 87 (E): C 179.381 179.381 178.411 0.970 RESID 87 (E): CA 54.803 54.803 57.623 -2.820 RESID 87 (E): CB 29.632 29.632 29.363 0.268 RESID 87 (E): H 7.710 7.710 7.603 0.107 RESID 88 (I): N 122.587 122.587 120.342 2.245 RESID 88 (I): HA 3.476 3.476 3.695 -0.219 RESID 88 (I): C 175.990 175.990 177.633 -1.643 RESID 88 (I): CA 67.511 67.511 65.566 1.945 RESID 88 (I): CB 37.958 37.958 37.368 0.590 RESID 88 (I): H 7.471 7.471 7.472 -0.001 RESID 89 (R): N 118.954 118.954 119.003 -0.049 RESID 89 (R): HA 4.369 4.369 4.258 0.111 RESID 89 (R): C 176.834 176.834 175.907 0.927 RESID 89 (R): CA 61.389 61.389 61.536 -0.147 RESID 89 (R): CB 26.898 26.898 27.946 -1.048 RESID 89 (R): H 8.983 8.983 8.423 0.560 RESID 90 (P): HA 4.537 4.537 4.324 0.213 RESID 90 (P): C 178.848 178.848 178.580 0.268 RESID 90 (P): CA 65.970 65.970 65.760 0.210 RESID 90 (P): CB 30.262 30.262 31.282 -1.020 RESID 91 (T): N 118.284 118.284 116.627 1.657 RESID 91 (T): HA 4.461 4.461 4.192 0.269 RESID 91 (T): C 176.982 176.982 177.204 -0.222 RESID 91 (T): CA 67.247 67.247 67.094 0.154 RESID 91 (T): CB 69.454 69.454 68.817 0.637 RESID 91 (T): H 7.734 7.734 8.058 -0.324 RESID 92 (Y): N 123.739 123.739 122.895 0.844 RESID 92 (Y): HA 4.844 4.844 4.229 0.615 RESID 92 (Y): C 177.320 177.320 175.773 1.547 RESID 92 (Y): CA 58.808 58.808 60.462 -1.654 RESID 92 (Y): CB 39.201 39.201 38.386 0.814 RESID 92 (Y): H 8.420 8.420 8.208 0.212 RESID 93 (A): N 120.159 120.159 118.160 1.999 RESID 93 (A): HA 4.171 4.171 4.213 -0.042 RESID 93 (A): C 177.685 177.685 177.739 -0.054 RESID 93 (A): CA 51.979 51.979 51.998 -0.020 RESID 93 (A): CB 18.511 18.511 19.142 -0.631 RESID 93 (A): H 7.929 7.929 7.477 0.452 RESID 94 (G): N 108.770 108.770 106.526 2.244 RESID 94 (G): C 174.896 174.896 174.873 0.023 RESID 94 (G): CA 45.882 45.882 45.036 0.846 RESID 94 (G): H 8.311 8.311 7.708 0.603 RESID 95 (S): N 115.316 115.316 118.963 -3.647 RESID 95 (S): HA 4.774 4.774 4.542 0.232 RESID 95 (S): C 175.089 175.089 175.041 0.048 RESID 95 (S): CA 57.083 57.083 57.788 -0.704 RESID 95 (S): CB 62.543 62.543 62.420 0.123 RESID 95 (S): H 8.363 8.363 8.061 0.302 RESID 96 (K): N 134.180 134.180 127.467 6.713 RESID 96 (K): HA 3.984 3.984 4.066 -0.083 RESID 96 (K): C 178.195 178.195 178.381 -0.186 RESID 96 (K): CA 59.897 59.897 59.353 0.544 RESID 96 (K): CB 32.947 32.947 31.983 0.964 RESID 96 (K): H 9.099 9.099 8.395 0.704 RESID 97 (S): N 113.650 113.650 115.187 -1.537 RESID 97 (S): HA 4.230 4.230 4.114 0.116 RESID 97 (S): C 177.304 177.304 176.131 1.173 RESID 97 (S): CA 61.152 61.152 60.971 0.181 RESID 97 (S): CB 62.101 62.101 62.760 -0.658 RESID 97 (S): H 8.383 8.383 8.457 -0.074 RESID 98 (A): N 126.790 126.790 124.132 2.658 RESID 98 (A): HA 4.027 4.027 4.253 -0.226 RESID 98 (A): C 178.317 178.317 179.628 -1.311 RESID 98 (A): CA 55.307 55.307 54.492 0.815 RESID 98 (A): CB 19.758 19.758 18.516 1.242 RESID 98 (A): H 7.771 7.771 8.084 -0.313 RESID 99 (M): N 119.910 119.910 119.095 0.815 RESID 99 (M): HA 3.944 3.944 4.294 -0.350 RESID 99 (M): C 178.584 178.584 178.132 0.452 RESID 99 (M): CA 59.584 59.584 57.691 1.893 RESID 99 (M): H 7.856 7.856 8.195 -0.339 RESID 100 (E): N 118.105 118.105 120.085 -1.980 RESID 100 (E): HA 3.983 3.983 4.073 -0.090 RESID 100 (E): C 180.292 180.292 178.973 1.319 RESID 100 (E): CA 59.434 59.434 59.334 0.100 RESID 100 (E): CB 29.248 29.248 29.172 0.076 RESID 100 (E): H 8.255 8.255 8.088 0.167 RESID 101 (R): N 120.780 120.780 119.360 1.420 RESID 101 (R): HA 4.033 4.033 4.116 -0.083 RESID 101 (R): C 180.619 180.619 179.205 1.414 RESID 101 (R): CA 60.797 60.797 58.986 1.811 RESID 101 (R): CB 30.805 30.805 30.170 0.635 RESID 101 (R): H 7.973 7.973 7.830 0.143 RESID 102 (L): N 125.866 125.866 121.918 3.948 RESID 102 (L): HA 4.143 4.143 4.171 -0.028 RESID 102 (L): C 178.209 178.209 177.965 0.244 RESID 102 (L): CA 59.192 59.192 57.731 1.461 RESID 102 (L): CB 41.820 41.820 41.769 0.051 RESID 102 (L): H 8.781 8.781 8.105 0.676 RESID 103 (K): N 118.426 118.426 119.039 -0.613 RESID 103 (K): HA 3.848 3.848 3.938 -0.090 RESID 103 (K): C 179.666 179.666 179.172 0.494 RESID 103 (K): CA 60.600 60.600 60.386 0.214 RESID 103 (K): CB 32.731 32.731 32.214 0.517 RESID 103 (K): H 8.573 8.573 8.113 0.461 RESID 104 (R): N 117.936 117.936 118.773 -0.837 RESID 104 (R): HA 4.050 4.050 4.162 -0.112 RESID 104 (R): C 179.190 179.190 178.964 0.226 RESID 104 (R): CA 59.536 59.536 58.787 0.749 RESID 104 (R): CB 30.050 30.050 29.980 0.070 RESID 104 (R): H 8.154 8.154 8.387 -0.233 RESID 105 (G): N 110.339 110.339 109.159 1.180 RESID 105 (G): C 174.974 174.974 175.873 -0.899 RESID 105 (G): CA 47.706 47.706 46.959 0.748 RESID 105 (G): H 8.265 8.265 7.936 0.329 RESID 106 (I): N 122.669 122.669 123.427 -0.758 RESID 106 (I): HA 3.721 3.721 3.937 -0.216 RESID 106 (I): C 177.749 177.749 178.267 -0.518 RESID 106 (I): CA 63.111 63.111 63.833 -0.722 RESID 106 (I): CB 36.286 36.286 38.053 -1.767 RESID 106 (I): H 8.028 8.028 7.754 0.274 RESID 107 (I): N 119.626 119.626 119.842 -0.216 RESID 107 (I): HA 3.652 3.652 3.656 -0.004 RESID 107 (I): C 179.292 179.292 177.886 1.406 RESID 107 (I): CA 65.307 65.307 64.713 0.594 RESID 107 (I): CB 38.409 38.409 37.484 0.925 RESID 107 (I): H 7.481 7.481 8.200 -0.719 RESID 108 (H): N 120.644 120.644 119.642 1.002 RESID 108 (H): HA 4.702 4.702 4.207 0.495 RESID 108 (H): C 177.121 177.121 177.102 0.019 RESID 108 (H): CA 57.564 57.564 59.369 -1.805 RESID 108 (H): CB 30.444 30.444 30.444 0.000 RESID 108 (H): H 8.396 8.396 7.984 0.412 RESID 109 (A): N 121.460 121.460 121.681 -0.221 RESID 109 (A): HA 3.908 3.908 3.909 -0.001 RESID 109 (A): C 178.810 178.810 179.163 -0.353 RESID 109 (A): CA 55.575 55.575 55.345 0.230 RESID 109 (A): CB 17.599 17.599 18.376 -0.777 RESID 109 (A): H 9.416 9.416 8.291 1.125 RESID 110 (R): N 116.845 116.845 119.141 -2.296 RESID 110 (R): HA 3.733 3.733 4.070 -0.337 RESID 110 (R): C 177.800 177.800 178.221 -0.421 RESID 110 (R): CA 60.431 60.431 59.135 1.296 RESID 110 (R): CB 30.890 30.890 30.273 0.617 RESID 110 (R): H 8.579 8.579 8.446 0.133 RESID 111 (A): N 120.689 120.689 123.034 -2.345 RESID 111 (A): HA 4.160 4.160 4.092 0.068 RESID 111 (A): C 181.315 181.315 179.434 1.881 RESID 111 (A): CA 55.413 55.413 55.127 0.286 RESID 111 (A): CB 18.066 18.066 18.399 -0.333 RESID 111 (A): H 7.808 7.808 7.549 0.259 RESID 112 (L): N 119.511 119.511 118.450 1.061 RESID 112 (L): C 179.788 179.788 179.217 0.571 RESID 112 (L): CA 57.997 57.997 57.707 0.290 RESID 112 (L): CB 42.873 42.873 41.733 1.140 RESID 112 (L): H 8.308 8.308 7.628 0.680 RESID 113 (V): N 119.879 119.879 118.644 1.235 RESID 113 (V): HA 3.554 3.554 3.697 -0.143 RESID 113 (V): C 178.238 178.238 177.727 0.511 RESID 113 (V): CA 67.641 67.641 67.322 0.319 RESID 113 (V): CB 31.376 31.376 31.408 -0.032 RESID 113 (V): H 8.502 8.502 8.080 0.422 RESID 114 (R): N 118.928 118.928 119.101 -0.173 RESID 114 (R): HA 3.989 3.989 4.109 -0.120 RESID 114 (R): C 179.368 179.368 178.645 0.723 RESID 114 (R): CA 60.207 60.207 59.158 1.049 RESID 114 (R): CB 28.572 28.572 29.565 -0.993 RESID 114 (R): H 8.335 8.335 7.806 0.529 RESID 115 (E): N 120.444 120.444 120.731 -0.287 RESID 115 (E): HA 4.208 4.208 4.170 0.038 RESID 115 (E): C 178.931 178.931 178.732 0.199 RESID 115 (E): CA 59.283 59.283 59.053 0.230 RESID 115 (E): CB 29.101 29.101 29.115 -0.014 RESID 115 (E): H 7.971 7.971 8.447 -0.476 RESID 116 (C): N 118.789 118.789 118.436 0.353 RESID 116 (C): HA 4.107 4.107 4.194 -0.087 RESID 116 (C): C 177.264 177.264 176.795 0.469 RESID 116 (C): CA 62.959 62.959 63.050 -0.091 RESID 116 (C): CB 26.607 26.607 27.684 -1.077 RESID 116 (C): H 7.989 7.989 7.581 0.408 RESID 117 (L): N 120.670 120.670 120.856 -0.186 RESID 117 (L): HA 3.948 3.948 3.857 0.091 RESID 117 (L): C 178.291 178.291 178.777 -0.486 RESID 117 (L): CA 57.269 57.269 57.816 -0.548 RESID 117 (L): CB 42.233 42.233 41.172 1.061 RESID 117 (L): H 8.028 8.028 8.228 -0.200 RESID 118 (A): N 122.520 122.520 121.453 1.067 RESID 118 (A): HA 4.204 4.204 3.954 0.250 RESID 118 (A): C 179.805 179.805 178.881 0.924 RESID 118 (A): CA 54.409 54.409 55.241 -0.832 RESID 118 (A): CB 18.370 18.370 18.262 0.108 RESID 118 (A): H 8.000 8.000 7.645 0.355 RESID 119 (E): N 118.901 118.901 114.724 4.177 RESID 119 (E): HA 4.184 4.184 4.237 -0.053 RESID 119 (E): C 178.082 178.082 178.308 -0.226 RESID 119 (E): CA 58.452 58.452 58.188 0.264 RESID 119 (E): CB 29.666 29.666 29.682 -0.016 RESID 119 (E): H 8.094 8.094 7.912 0.182 RESID 120 (T): N 113.828 113.828 116.127 -2.299 RESID 120 (T): HA 4.251 4.251 4.084 0.167 RESID 120 (T): C 176.051 176.051 175.358 0.693 RESID 120 (T): CA 64.664 64.664 65.698 -1.034 RESID 120 (T): CB 69.543 69.543 68.688 0.855 RESID 120 (T): H 7.976 7.976 8.030 -0.055 RESID 121 (E): N 121.927 121.927 118.779 3.148 RESID 121 (E): HA 4.244 4.244 4.143 0.101 RESID 121 (E): C 177.730 177.730 177.556 0.174 RESID 121 (E): CA 57.924 57.924 58.106 -0.182 RESID 121 (E): CB 29.902 29.902 28.922 0.980 RESID 121 (E): H 8.073 8.073 7.808 0.265 RESID 122 (R): N 120.226 120.226 119.207 1.019 RESID 122 (R): HA 4.254 4.254 4.135 0.119 RESID 122 (R): C 177.289 177.289 177.077 0.212 RESID 122 (R): CA 57.711 57.711 57.052 0.659 RESID 122 (R): CB 30.822 30.822 30.619 0.203 RESID 122 (R): H 8.081 8.081 7.986 0.095 RESID 123 (N): N 118.062 118.062 117.826 0.236 RESID 123 (N): HA 4.742 4.742 4.644 0.098 RESID 123 (N): C 175.035 175.035 173.256 1.779 RESID 123 (N): CA 53.720 53.720 53.320 0.400 RESID 123 (N): CB 39.042 39.042 39.828 -0.785 RESID 123 (N): H 8.229 8.229 7.599 0.630 RESID 124 (A): N 123.469 123.469 124.960 -1.491 RESID 124 (A): HA 4.392 4.392 4.573 -0.181 RESID 124 (A): C 177.587 177.587 176.839 0.748 RESID 124 (A): CA 52.779 52.779 51.992 0.787 RESID 124 (A): CB 19.365 19.365 19.593 -0.228 RESID 124 (A): H 7.989 7.989 8.426 -0.437 RESID 125 (R): N 120.186 120.186 121.835 -1.649 RESID 125 (R): HA 4.486 4.486 4.730 -0.244 RESID 125 (R): C 175.804 175.804 176.544 -0.740 RESID 125 (R): CA 56.252 56.252 56.921 -0.669 RESID 125 (R): CB 30.858 30.858 30.494 0.364 RESID 125 (R): H 8.200 8.200 8.897 -0.697 N HA C CA CB H RESID 60 (M): -3.117 0.088 0.682 -0.249 ----- 0.097 RESID 61 (A): 2.244 -0.071 0.974 0.705 -0.364 0.644 RESID 62 (M): -0.670 -0.106 -0.744 0.661 ----- 0.397 RESID 63 (K): -1.978 -0.056 -0.456 -0.295 -0.361 -0.029 RESID 64 (P): ----- -0.106 ----- 0.328 -1.448 ----- RESID 65 (P): ----- 0.210 0.602 0.174 -0.186 ----- RESID 66 (G): 4.559 ----- 0.084 0.464 ----- 0.789 RESID 67 (A): -2.448 0.190 -0.573 -0.608 0.204 -0.385 RESID 68 (Q): 0.375 -0.056 0.797 1.091 0.106 0.280 RESID 69 (G): -1.036 ----- 0.022 0.001 ----- -0.145 RESID 70 (S): -0.891 -0.024 0.859 -0.464 0.227 0.222 RESID 71 (Q): 3.479 -0.184 1.859 1.535 -0.338 0.663 RESID 72 (S): 0.982 0.130 -0.991 -0.942 1.035 0.072 RESID 73 (T): 1.837 -0.198 -0.611 0.502 -0.024 -0.059 RESID 74 (Y): -3.443 -0.142 -0.133 1.088 0.008 -0.357 RESID 75 (T): -2.310 0.123 1.570 -1.079 0.028 0.217 RESID 76 (D): 1.967 0.187 0.741 0.045 -0.680 0.656 RESID 77 (L): 1.372 0.076 0.428 0.275 0.302 1.034 RESID 78 (L): -0.053 0.230 0.530 0.852 0.112 1.100 RESID 79 (S): -1.057 0.226 -0.130 0.306 0.238 0.463 RESID 80 (V): 0.705 0.371 0.518 0.113 0.667 0.362 RESID 81 (I): 2.756 0.118 -0.844 1.145 1.519 0.118 RESID 82 (E): -0.105 0.150 1.631 -0.118 -0.186 0.423 RESID 83 (E): 1.975 -0.107 0.647 1.988 0.097 0.430 RESID 84 (M): 0.246 -0.274 1.094 1.385 1.659 0.314 RESID 85 (G): -2.485 ----- 1.387 0.407 ----- 0.305 RESID 86 (K): 1.089 -0.047 -0.595 0.063 0.468 0.136 RESID 87 (E): -4.638 0.943 0.970 -2.820 0.268 0.107 RESID 88 (I): 2.245 -0.219 -1.643 1.945 0.590 -0.001 RESID 89 (R): -0.049 0.111 0.927 -0.147 -1.048 0.560 RESID 90 (P): ----- 0.213 0.268 0.210 -1.020 ----- RESID 91 (T): 1.657 0.269 -0.222 0.154 0.637 -0.324 RESID 92 (Y): 0.844 0.615 1.547 -1.654 0.814 0.212 RESID 93 (A): 1.999 -0.042 -0.054 -0.020 -0.631 0.452 RESID 94 (G): 2.244 ----- 0.023 0.846 ----- 0.603 RESID 95 (S): -3.647 0.232 0.048 -0.704 0.123 0.302 RESID 96 (K): 6.713 -0.083 -0.186 0.544 0.964 0.704 RESID 97 (S): -1.537 0.116 1.173 0.181 -0.658 -0.074 RESID 98 (A): 2.658 -0.226 -1.311 0.815 1.242 -0.313 RESID 99 (M): 0.815 -0.350 0.452 1.893 ----- -0.339 RESID 100 (E): -1.980 -0.090 1.319 0.100 0.076 0.167 RESID 101 (R): 1.420 -0.083 1.414 1.811 0.635 0.143 RESID 102 (L): 3.948 -0.028 0.244 1.461 0.051 0.676 RESID 103 (K): -0.613 -0.090 0.494 0.214 0.517 0.461 RESID 104 (R): -0.837 -0.112 0.226 0.749 0.070 -0.233 RESID 105 (G): 1.180 ----- -0.899 0.748 ----- 0.329 RESID 106 (I): -0.758 -0.216 -0.518 -0.722 -1.767 0.274 RESID 107 (I): -0.216 -0.004 1.406 0.594 0.925 -0.719 RESID 108 (H): 1.002 0.495 0.019 -1.805 0.000 0.412 RESID 109 (A): -0.221 -0.001 -0.353 0.230 -0.777 1.125 RESID 110 (R): -2.296 -0.337 -0.421 1.296 0.617 0.133 RESID 111 (A): -2.345 0.068 1.881 0.286 -0.333 0.259 RESID 112 (L): 1.061 ----- 0.571 0.290 1.140 0.680 RESID 113 (V): 1.235 -0.143 0.511 0.319 -0.032 0.422 RESID 114 (R): -0.173 -0.120 0.723 1.049 -0.993 0.529 RESID 115 (E): -0.287 0.038 0.199 0.230 -0.014 -0.476 RESID 116 (C): 0.353 -0.087 0.469 -0.091 -1.077 0.408 RESID 117 (L): -0.186 0.091 -0.486 -0.548 1.061 -0.200 RESID 118 (A): 1.067 0.250 0.924 -0.832 0.108 0.355 RESID 119 (E): 4.177 -0.053 -0.226 0.264 -0.016 0.182 RESID 120 (T): -2.299 0.167 0.693 -1.034 0.855 -0.055 RESID 121 (E): 3.148 0.101 0.174 -0.182 0.980 0.265 RESID 122 (R): 1.019 0.119 0.212 0.659 0.203 0.095 RESID 123 (N): 0.236 0.098 1.779 0.400 -0.785 0.630 RESID 124 (A): -1.491 -0.181 0.748 0.787 -0.228 -0.437 RESID 125 (R): -1.649 -0.244 -0.740 -0.669 0.364 -0.697 DATA CS_STAT_INFO N RMS: 2.162 ppm Count: 63 Average Difference: -0.282 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 61 Average Difference: -0.030 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 66 Average Difference: -0.333 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 67 Average Difference: -0.242 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 0.713 ppm Count: 59 Average Difference: -0.095 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 63 Average Difference: -0.228 +/- 0.402 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.815 -0.078 RESID 59 (H): C 174.845 174.845 175.775 -0.930 RESID 59 (H): CA 56.432 56.432 55.971 0.461 RESID 59 (H): CB 30.554 30.554 30.083 0.471 RESID 60 (M): N 121.666 121.666 125.935 -4.269 RESID 60 (M): HA 4.462 4.462 4.303 0.160 RESID 60 (M): C 175.495 175.495 175.584 -0.089 RESID 60 (M): CA 55.475 55.475 55.795 -0.320 RESID 60 (M): H 8.324 8.324 8.724 -0.400 RESID 61 (A): N 125.934 125.934 120.812 5.122 RESID 61 (A): HA 4.347 4.347 4.061 0.286 RESID 61 (A): C 177.394 177.394 177.030 0.364 RESID 61 (A): CA 52.572 52.572 52.425 0.147 RESID 61 (A): CB 19.475 19.475 17.268 2.207 RESID 61 (A): H 8.438 8.438 8.209 0.229 RESID 62 (M): N 120.125 120.125 119.730 0.395 RESID 62 (M): HA 4.489 4.489 4.374 0.115 RESID 62 (M): C 175.850 175.850 175.172 0.678 RESID 62 (M): CA 55.350 55.350 56.206 -0.856 RESID 62 (M): H 8.369 8.369 7.833 0.536 RESID 63 (K): N 124.280 124.280 126.504 -2.224 RESID 63 (K): HA 4.645 4.645 4.691 -0.046 RESID 63 (K): C 173.722 173.722 174.083 -0.361 RESID 63 (K): CA 54.242 54.242 54.417 -0.175 RESID 63 (K): CB 32.640 32.640 31.445 1.195 RESID 63 (K): H 8.390 8.390 8.431 -0.041 RESID 64 (P): HA 4.743 4.743 4.558 0.185 RESID 64 (P): CA 61.556 61.556 62.236 -0.680 RESID 64 (P): CB 30.947 30.947 31.191 -0.244 RESID 65 (P): HA 4.463 4.463 4.433 0.030 RESID 65 (P): C 177.677 177.677 176.904 0.773 RESID 65 (P): CA 63.478 63.478 63.204 0.274 RESID 65 (P): CB 32.089 32.089 31.565 0.524 RESID 66 (G): N 109.177 109.177 113.055 -3.878 RESID 66 (G): C 173.968 173.968 173.242 0.726 RESID 66 (G): CA 45.248 45.248 45.092 0.156 RESID 66 (G): H 8.501 8.501 8.423 0.078 RESID 67 (A): N 123.867 123.867 125.402 -1.535 RESID 67 (A): HA 4.388 4.388 4.376 0.012 RESID 67 (A): C 177.984 177.984 176.927 1.057 RESID 67 (A): CA 52.558 52.558 52.227 0.331 RESID 67 (A): CB 19.392 19.392 18.191 1.201 RESID 67 (A): H 8.224 8.224 8.292 -0.068 RESID 68 (Q): N 119.754 119.754 123.101 -3.347 RESID 68 (Q): HA 4.389 4.389 4.541 -0.152 RESID 68 (Q): C 176.666 176.666 176.044 0.622 RESID 68 (Q): CA 56.258 56.258 54.693 1.565 RESID 68 (Q): CB 29.511 29.511 29.471 0.040 RESID 68 (Q): H 8.540 8.540 8.325 0.215 RESID 69 (G): N 110.258 110.258 106.459 3.799 RESID 69 (G): C 174.333 174.333 175.322 -0.989 RESID 69 (G): CA 45.516 45.516 45.535 -0.020 RESID 69 (G): H 8.516 8.516 8.696 -0.180 RESID 70 (S): N 116.141 116.141 116.157 -0.016 RESID 70 (S): HA 4.504 4.504 4.233 0.271 RESID 70 (S): C 174.792 174.792 176.671 -1.879 RESID 70 (S): CA 58.792 58.792 60.300 -1.508 RESID 70 (S): CB 64.011 64.011 63.320 0.691 RESID 70 (S): H 8.387 8.387 8.147 0.240 RESID 71 (Q): N 122.245 122.245 121.274 0.971 RESID 71 (Q): HA 4.404 4.404 4.309 0.096 RESID 71 (Q): C 176.805 176.805 178.353 -1.548 RESID 71 (Q): CA 57.233 57.233 57.510 -0.277 RESID 71 (Q): CB 29.111 29.111 28.346 0.765 RESID 71 (Q): H 8.639 8.639 8.299 0.340 RESID 72 (S): N 116.778 116.778 115.618 1.160 RESID 72 (S): HA 4.536 4.536 4.118 0.418 RESID 72 (S): C 175.305 175.305 176.051 -0.746 RESID 72 (S): CA 59.356 59.356 61.610 -2.254 RESID 72 (S): CB 63.977 63.977 62.903 1.074 RESID 72 (S): H 8.516 8.516 7.937 0.579 RESID 73 (T): N 119.063 119.063 116.047 3.016 RESID 73 (T): HA 4.045 4.045 4.174 -0.129 RESID 73 (T): C 176.016 176.016 176.423 -0.407 RESID 73 (T): CA 65.705 65.705 64.879 0.826 RESID 73 (T): CB 68.743 68.743 69.120 -0.377 RESID 73 (T): H 8.305 8.305 7.700 0.605 RESID 74 (Y): N 118.707 118.707 120.684 -1.977 RESID 74 (Y): HA 4.274 4.274 4.595 -0.321 RESID 74 (Y): C 177.613 177.613 176.906 0.707 RESID 74 (Y): CA 61.104 61.104 60.158 0.946 RESID 74 (Y): CB 38.117 38.117 38.960 -0.843 RESID 74 (Y): H 7.905 7.905 7.756 0.149 RESID 75 (T): N 114.583 114.583 116.650 -2.067 RESID 75 (T): HA 3.992 3.992 3.876 0.116 RESID 75 (T): C 177.381 177.381 175.685 1.696 RESID 75 (T): CA 66.363 66.363 66.893 -0.530 RESID 75 (T): CB 68.324 68.324 68.056 0.268 RESID 75 (T): H 8.027 8.027 8.043 -0.016 RESID 76 (D): N 124.495 124.495 121.922 2.573 RESID 76 (D): HA 4.497 4.497 4.332 0.165 RESID 76 (D): C 178.510 178.510 177.877 0.633 RESID 76 (D): CA 57.287 57.287 57.222 0.065 RESID 76 (D): CB 40.229 40.229 40.845 -0.616 RESID 76 (D): H 8.293 8.293 7.923 0.370 RESID 77 (L): N 121.803 121.803 120.278 1.525 RESID 77 (L): HA 4.003 4.003 3.949 0.054 RESID 77 (L): C 177.976 177.976 177.586 0.390 RESID 77 (L): CA 58.024 58.024 57.837 0.187 RESID 77 (L): CB 41.922 41.922 41.358 0.563 RESID 77 (L): H 8.301 8.301 7.361 0.940 RESID 78 (L): N 119.070 119.070 118.826 0.244 RESID 78 (L): HA 4.037 4.037 3.812 0.225 RESID 78 (L): C 179.095 179.095 178.690 0.405 RESID 78 (L): CA 58.646 58.646 57.972 0.673 RESID 78 (L): CB 41.317 41.317 41.206 0.111 RESID 78 (L): H 8.380 8.380 7.484 0.896 RESID 79 (S): N 114.297 114.297 114.164 0.133 RESID 79 (S): HA 4.337 4.337 4.146 0.191 RESID 79 (S): C 176.729 176.729 176.604 0.125 RESID 79 (S): CA 62.031 62.031 61.441 0.590 RESID 79 (S): CB 62.761 62.761 62.783 -0.022 RESID 79 (S): H 7.976 7.976 7.588 0.388 RESID 80 (V): N 122.776 122.776 121.841 0.935 RESID 80 (V): HA 3.861 3.861 3.589 0.272 RESID 80 (V): C 178.463 178.463 178.149 0.314 RESID 80 (V): CA 66.195 66.195 66.593 -0.397 RESID 80 (V): CB 31.912 31.912 31.562 0.350 RESID 80 (V): H 8.126 8.126 7.975 0.151 RESID 81 (I): N 121.312 121.312 118.760 2.552 RESID 81 (I): HA 3.795 3.795 3.756 0.039 RESID 81 (I): C 177.475 177.475 178.517 -1.042 RESID 81 (I): CA 65.125 65.125 63.950 1.175 RESID 81 (I): CB 37.730 37.730 36.496 1.234 RESID 81 (I): H 8.236 8.236 8.024 0.212 RESID 82 (E): N 119.637 119.637 119.639 -0.002 RESID 82 (E): HA 4.159 4.159 4.058 0.101 RESID 82 (E): C 180.592 180.592 178.863 1.729 RESID 82 (E): CA 59.178 59.178 59.385 -0.207 RESID 82 (E): CB 29.267 29.267 29.500 -0.233 RESID 82 (E): H 8.326 8.326 7.966 0.360 RESID 83 (E): N 119.955 119.955 118.200 1.755 RESID 83 (E): HA 4.059 4.059 4.200 -0.141 RESID 83 (E): C 179.428 179.428 179.069 0.359 RESID 83 (E): CA 59.590 59.590 58.155 1.435 RESID 83 (E): CB 29.271 29.271 29.522 -0.251 RESID 83 (E): H 8.383 8.383 8.253 0.130 RESID 84 (M): N 118.367 118.367 116.834 1.533 RESID 84 (M): HA 4.066 4.066 4.481 -0.415 RESID 84 (M): C 179.303 179.303 178.205 1.098 RESID 84 (M): CA 60.047 60.047 58.434 1.613 RESID 84 (M): CB 34.431 34.431 32.350 2.081 RESID 84 (M): H 8.335 8.335 8.164 0.171 RESID 85 (G): N 104.067 104.067 107.455 -3.388 RESID 85 (G): C 176.612 176.612 175.233 1.379 RESID 85 (G): CA 47.543 47.543 46.796 0.747 RESID 85 (G): H 8.219 8.219 7.961 0.258 RESID 86 (K): N 119.651 119.651 118.586 1.065 RESID 86 (K): HA 4.273 4.273 4.282 -0.009 RESID 86 (K): C 177.390 177.390 178.446 -1.056 RESID 86 (K): CA 58.481 58.481 58.304 0.177 RESID 86 (K): CB 32.594 32.594 32.408 0.186 RESID 86 (K): H 7.585 7.585 7.542 0.043 RESID 87 (E): N 114.250 114.250 119.915 -5.665 RESID 87 (E): HA 5.185 5.185 4.237 0.948 RESID 87 (E): C 179.381 179.381 178.247 1.134 RESID 87 (E): CA 54.803 54.803 57.753 -2.950 RESID 87 (E): CB 29.632 29.632 29.289 0.343 RESID 87 (E): H 7.710 7.710 7.565 0.145 RESID 88 (I): N 122.587 122.587 120.373 2.214 RESID 88 (I): HA 3.476 3.476 3.710 -0.234 RESID 88 (I): C 175.990 175.990 177.490 -1.500 RESID 88 (I): CA 67.511 67.511 65.122 2.389 RESID 88 (I): CB 37.958 37.958 37.520 0.438 RESID 88 (I): H 7.471 7.471 7.703 -0.232 RESID 89 (R): N 118.954 118.954 120.367 -1.413 RESID 89 (R): HA 4.369 4.369 4.316 0.053 RESID 89 (R): C 176.834 176.834 175.548 1.286 RESID 89 (R): CA 61.389 61.389 61.555 -0.166 RESID 89 (R): CB 26.898 26.898 28.572 -1.674 RESID 89 (R): H 8.983 8.983 7.644 1.339 RESID 90 (P): HA 4.537 4.537 4.300 0.237 RESID 90 (P): C 178.848 178.848 178.786 0.062 RESID 90 (P): CA 65.970 65.970 65.644 0.326 RESID 90 (P): CB 30.262 30.262 31.223 -0.961 RESID 91 (T): N 118.284 118.284 116.146 2.138 RESID 91 (T): HA 4.461 4.461 4.226 0.235 RESID 91 (T): C 176.982 176.982 177.075 -0.093 RESID 91 (T): CA 67.247 67.247 67.276 -0.029 RESID 91 (T): CB 69.454 69.454 68.541 0.913 RESID 91 (T): H 7.734 7.734 7.957 -0.223 RESID 92 (Y): N 123.739 123.739 123.260 0.479 RESID 92 (Y): HA 4.844 4.844 4.248 0.596 RESID 92 (Y): C 177.320 177.320 175.877 1.443 RESID 92 (Y): CA 58.808 58.808 60.182 -1.374 RESID 92 (Y): CB 39.201 39.201 38.209 0.992 RESID 92 (Y): H 8.420 8.420 8.191 0.229 RESID 93 (A): N 120.159 120.159 118.495 1.664 RESID 93 (A): HA 4.171 4.171 4.321 -0.150 RESID 93 (A): C 177.685 177.685 177.590 0.095 RESID 93 (A): CA 51.979 51.979 51.309 0.670 RESID 93 (A): CB 18.511 18.511 18.547 -0.036 RESID 93 (A): H 7.929 7.929 7.236 0.693 RESID 94 (G): N 108.770 108.770 107.067 1.703 RESID 94 (G): C 174.896 174.896 174.683 0.213 RESID 94 (G): CA 45.882 45.882 45.218 0.664 RESID 94 (G): H 8.311 8.311 7.901 0.410 RESID 95 (S): N 115.316 115.316 118.582 -3.266 RESID 95 (S): HA 4.774 4.774 4.551 0.223 RESID 95 (S): C 175.089 175.089 174.973 0.116 RESID 95 (S): CA 57.083 57.083 57.705 -0.622 RESID 95 (S): CB 62.543 62.543 62.465 0.078 RESID 95 (S): H 8.363 8.363 7.961 0.402 RESID 96 (K): N 134.180 134.180 127.174 7.006 RESID 96 (K): HA 3.984 3.984 4.050 -0.066 RESID 96 (K): C 178.195 178.195 178.077 0.118 RESID 96 (K): CA 59.897 59.897 59.382 0.515 RESID 96 (K): CB 32.947 32.947 31.907 1.040 RESID 96 (K): H 9.099 9.099 8.304 0.795 RESID 97 (S): N 113.650 113.650 116.361 -2.711 RESID 97 (S): HA 4.230 4.230 4.233 -0.003 RESID 97 (S): C 177.304 177.304 176.519 0.785 RESID 97 (S): CA 61.152 61.152 60.987 0.165 RESID 97 (S): CB 62.101 62.101 62.239 -0.138 RESID 97 (S): H 8.383 8.383 8.423 -0.040 RESID 98 (A): N 126.790 126.790 125.348 1.442 RESID 98 (A): HA 4.027 4.027 4.490 -0.463 RESID 98 (A): C 178.317 178.317 179.876 -1.559 RESID 98 (A): CA 55.307 55.307 54.694 0.613 RESID 98 (A): CB 19.758 19.758 18.501 1.257 RESID 98 (A): H 7.771 7.771 7.661 0.110 RESID 99 (M): N 119.910 119.910 119.074 0.836 RESID 99 (M): HA 3.944 3.944 4.245 -0.301 RESID 99 (M): C 178.584 178.584 178.227 0.357 RESID 99 (M): CA 59.584 59.584 57.644 1.940 RESID 99 (M): H 7.856 7.856 7.865 -0.009 RESID 100 (E): N 118.105 118.105 120.281 -2.176 RESID 100 (E): HA 3.983 3.983 4.045 -0.062 RESID 100 (E): C 180.292 180.292 178.916 1.376 RESID 100 (E): CA 59.434 59.434 59.736 -0.302 RESID 100 (E): CB 29.248 29.248 29.279 -0.031 RESID 100 (E): H 8.255 8.255 8.314 -0.059 RESID 101 (R): N 120.780 120.780 118.949 1.831 RESID 101 (R): HA 4.033 4.033 4.129 -0.096 RESID 101 (R): C 180.619 180.619 179.177 1.442 RESID 101 (R): CA 60.797 60.797 58.694 2.103 RESID 101 (R): CB 30.805 30.805 30.214 0.591 RESID 101 (R): H 7.973 7.973 7.557 0.416 RESID 102 (L): N 125.866 125.866 122.224 3.642 RESID 102 (L): HA 4.143 4.143 4.130 0.013 RESID 102 (L): C 178.209 178.209 177.897 0.312 RESID 102 (L): CA 59.192 59.192 57.769 1.423 RESID 102 (L): CB 41.820 41.820 41.769 0.051 RESID 102 (L): H 8.781 8.781 8.196 0.585 RESID 103 (K): N 118.426 118.426 118.604 -0.178 RESID 103 (K): HA 3.848 3.848 3.877 -0.029 RESID 103 (K): C 179.666 179.666 179.028 0.638 RESID 103 (K): CA 60.600 60.600 60.246 0.353 RESID 103 (K): CB 32.731 32.731 32.173 0.558 RESID 103 (K): H 8.573 8.573 8.016 0.557 RESID 104 (R): N 117.936 117.936 119.671 -1.735 RESID 104 (R): HA 4.050 4.050 4.068 -0.018 RESID 104 (R): C 179.190 179.190 178.436 0.754 RESID 104 (R): CA 59.536 59.536 59.069 0.467 RESID 104 (R): CB 30.050 30.050 30.023 0.027 RESID 104 (R): H 8.154 8.154 7.968 0.186 RESID 105 (G): N 110.339 110.339 108.485 1.854 RESID 105 (G): C 174.974 174.974 176.219 -1.245 RESID 105 (G): CA 47.706 47.706 47.251 0.456 RESID 105 (G): H 8.265 8.265 7.838 0.427 RESID 106 (I): N 122.669 122.669 122.649 0.020 RESID 106 (I): HA 3.721 3.721 3.820 -0.099 RESID 106 (I): C 177.749 177.749 178.279 -0.530 RESID 106 (I): CA 63.111 63.111 63.975 -0.864 RESID 106 (I): CB 36.286 36.286 37.829 -1.543 RESID 106 (I): H 8.028 8.028 7.474 0.554 RESID 107 (I): N 119.626 119.626 120.447 -0.821 RESID 107 (I): HA 3.652 3.652 3.496 0.156 RESID 107 (I): C 179.292 179.292 177.968 1.324 RESID 107 (I): CA 65.307 65.307 66.094 -0.786 RESID 107 (I): CB 38.409 38.409 37.559 0.850 RESID 107 (I): H 7.481 7.481 7.725 -0.244 RESID 108 (H): N 120.644 120.644 118.949 1.695 RESID 108 (H): HA 4.702 4.702 4.219 0.483 RESID 108 (H): C 177.121 177.121 177.213 -0.092 RESID 108 (H): CA 57.564 57.564 59.542 -1.978 RESID 108 (H): CB 30.444 30.444 30.704 -0.260 RESID 108 (H): H 8.396 8.396 8.068 0.328 RESID 109 (A): N 121.460 121.460 121.755 -0.295 RESID 109 (A): HA 3.908 3.908 3.866 0.042 RESID 109 (A): C 178.810 178.810 179.074 -0.264 RESID 109 (A): CA 55.575 55.575 55.183 0.392 RESID 109 (A): CB 17.599 17.599 18.510 -0.911 RESID 109 (A): H 9.416 9.416 8.332 1.084 RESID 110 (R): N 116.845 116.845 118.161 -1.316 RESID 110 (R): HA 3.733 3.733 4.066 -0.333 RESID 110 (R): C 177.800 177.800 178.105 -0.305 RESID 110 (R): CA 60.431 60.431 59.080 1.351 RESID 110 (R): CB 30.890 30.890 29.944 0.946 RESID 110 (R): H 8.579 8.579 8.265 0.314 RESID 111 (A): N 120.689 120.689 122.991 -2.302 RESID 111 (A): HA 4.160 4.160 4.141 0.019 RESID 111 (A): C 181.315 181.315 179.499 1.816 RESID 111 (A): CA 55.413 55.413 54.765 0.648 RESID 111 (A): CB 18.066 18.066 18.463 -0.397 RESID 111 (A): H 7.808 7.808 7.419 0.389 RESID 112 (L): N 119.511 119.511 118.410 1.101 RESID 112 (L): C 179.788 179.788 179.310 0.478 RESID 112 (L): CA 57.997 57.997 57.692 0.305 RESID 112 (L): CB 42.873 42.873 41.717 1.156 RESID 112 (L): H 8.308 8.308 7.718 0.590 RESID 113 (V): N 119.879 119.879 117.695 2.184 RESID 113 (V): HA 3.554 3.554 3.804 -0.250 RESID 113 (V): C 178.238 178.238 177.615 0.623 RESID 113 (V): CA 67.641 67.641 66.631 1.010 RESID 113 (V): CB 31.376 31.376 31.570 -0.194 RESID 113 (V): H 8.502 8.502 7.558 0.944 RESID 114 (R): N 118.928 118.928 119.455 -0.527 RESID 114 (R): HA 3.989 3.989 4.074 -0.085 RESID 114 (R): C 179.368 179.368 178.400 0.968 RESID 114 (R): CA 60.207 60.207 59.208 0.999 RESID 114 (R): CB 28.572 28.572 29.653 -1.081 RESID 114 (R): H 8.335 8.335 8.031 0.304 RESID 115 (E): N 120.444 120.444 118.756 1.688 RESID 115 (E): HA 4.208 4.208 4.248 -0.040 RESID 115 (E): C 178.931 178.931 178.667 0.264 RESID 115 (E): CA 59.283 59.283 58.226 1.057 RESID 115 (E): CB 29.101 29.101 29.299 -0.198 RESID 115 (E): H 7.971 7.971 8.203 -0.232 RESID 116 (C): N 118.789 118.789 120.293 -1.504 RESID 116 (C): HA 4.107 4.107 4.305 -0.198 RESID 116 (C): C 177.264 177.264 176.382 0.882 RESID 116 (C): CA 62.959 62.959 59.969 2.990 RESID 116 (C): CB 26.607 26.607 26.203 0.404 RESID 116 (C): H 7.989 7.989 7.596 0.393 RESID 117 (L): N 120.670 120.670 120.325 0.345 RESID 117 (L): HA 3.948 3.948 3.801 0.147 RESID 117 (L): C 178.291 178.291 178.528 -0.237 RESID 117 (L): CA 57.269 57.269 57.660 -0.391 RESID 117 (L): CB 42.233 42.233 41.161 1.072 RESID 117 (L): H 8.028 8.028 7.940 0.088 RESID 118 (A): N 122.520 122.520 120.551 1.969 RESID 118 (A): HA 4.204 4.204 3.963 0.241 RESID 118 (A): C 179.805 179.805 179.312 0.493 RESID 118 (A): CA 54.409 54.409 55.142 -0.733 RESID 118 (A): CB 18.370 18.370 18.087 0.283 RESID 118 (A): H 8.000 8.000 7.646 0.354 RESID 119 (E): N 118.901 118.901 117.110 1.791 RESID 119 (E): HA 4.184 4.184 4.161 0.023 RESID 119 (E): C 178.082 178.082 178.784 -0.702 RESID 119 (E): CA 58.452 58.452 58.560 -0.108 RESID 119 (E): CB 29.666 29.666 29.556 0.110 RESID 119 (E): H 8.094 8.094 7.863 0.231 RESID 120 (T): N 113.828 113.828 116.743 -2.915 RESID 120 (T): HA 4.251 4.251 3.938 0.313 RESID 120 (T): C 176.051 176.051 175.569 0.482 RESID 120 (T): CA 64.664 64.664 66.198 -1.534 RESID 120 (T): CB 69.543 69.543 68.611 0.932 RESID 120 (T): H 7.976 7.976 7.860 0.116 RESID 121 (E): N 121.927 121.927 120.182 1.745 RESID 121 (E): HA 4.244 4.244 3.967 0.277 RESID 121 (E): C 177.730 177.730 177.659 0.071 RESID 121 (E): CA 57.924 57.924 58.813 -0.889 RESID 121 (E): CB 29.902 29.902 29.844 0.058 RESID 121 (E): H 8.073 8.073 7.925 0.148 RESID 122 (R): N 120.226 120.226 117.304 2.922 RESID 122 (R): HA 4.254 4.254 4.143 0.111 RESID 122 (R): C 177.289 177.289 177.208 0.081 RESID 122 (R): CA 57.711 57.711 57.512 0.199 RESID 122 (R): CB 30.822 30.822 30.538 0.284 RESID 122 (R): H 8.081 8.081 7.532 0.549 RESID 123 (N): N 118.062 118.062 119.075 -1.013 RESID 123 (N): HA 4.742 4.742 4.614 0.128 RESID 123 (N): C 175.035 175.035 174.068 0.967 RESID 123 (N): CA 53.720 53.720 52.721 0.999 RESID 123 (N): CB 39.042 39.042 37.954 1.088 RESID 123 (N): H 8.229 8.229 7.600 0.629 RESID 124 (A): N 123.469 123.469 128.267 -4.798 RESID 124 (A): HA 4.392 4.392 4.389 0.003 RESID 124 (A): C 177.587 177.587 177.038 0.549 RESID 124 (A): CA 52.779 52.779 52.272 0.507 RESID 124 (A): CB 19.365 19.365 18.639 0.726 RESID 124 (A): H 7.989 7.989 7.862 0.127 RESID 125 (R): N 120.186 120.186 124.271 -4.085 RESID 125 (R): HA 4.486 4.486 4.514 -0.028 RESID 125 (R): C 175.804 175.804 177.094 -1.290 RESID 125 (R): CA 56.252 56.252 57.033 -0.781 RESID 125 (R): CB 30.858 30.858 31.465 -0.607 RESID 125 (R): H 8.200 8.200 8.438 -0.238 N HA C CA CB H RESID 60 (M): -4.269 0.160 -0.089 -0.320 ----- -0.400 RESID 61 (A): 5.122 0.286 0.364 0.147 2.207 0.229 RESID 62 (M): 0.395 0.115 0.678 -0.856 ----- 0.536 RESID 63 (K): -2.224 -0.046 -0.361 -0.175 1.195 -0.041 RESID 64 (P): ----- 0.185 ----- -0.680 -0.244 ----- RESID 65 (P): ----- 0.030 0.773 0.274 0.524 ----- RESID 66 (G): -3.878 ----- 0.726 0.156 ----- 0.078 RESID 67 (A): -1.535 0.012 1.057 0.331 1.201 -0.068 RESID 68 (Q): -3.347 -0.152 0.622 1.565 0.040 0.215 RESID 69 (G): 3.799 ----- -0.989 -0.020 ----- -0.180 RESID 70 (S): -0.016 0.271 -1.879 -1.508 0.691 0.240 RESID 71 (Q): 0.971 0.096 -1.548 -0.277 0.765 0.340 RESID 72 (S): 1.160 0.418 -0.746 -2.254 1.074 0.579 RESID 73 (T): 3.016 -0.129 -0.407 0.826 -0.377 0.605 RESID 74 (Y): -1.977 -0.321 0.707 0.946 -0.843 0.149 RESID 75 (T): -2.067 0.116 1.696 -0.530 0.268 -0.016 RESID 76 (D): 2.573 0.165 0.633 0.065 -0.616 0.370 RESID 77 (L): 1.525 0.054 0.390 0.187 0.563 0.940 RESID 78 (L): 0.244 0.225 0.405 0.673 0.111 0.896 RESID 79 (S): 0.133 0.191 0.125 0.590 -0.022 0.388 RESID 80 (V): 0.935 0.272 0.314 -0.397 0.350 0.151 RESID 81 (I): 2.552 0.039 -1.042 1.175 1.234 0.212 RESID 82 (E): -0.002 0.101 1.729 -0.207 -0.233 0.360 RESID 83 (E): 1.755 -0.141 0.359 1.435 -0.251 0.130 RESID 84 (M): 1.533 -0.415 1.098 1.613 2.081 0.171 RESID 85 (G): -3.388 ----- 1.379 0.747 ----- 0.258 RESID 86 (K): 1.065 -0.009 -1.056 0.177 0.186 0.043 RESID 87 (E): -5.665 0.948 1.134 -2.950 0.343 0.145 RESID 88 (I): 2.214 -0.234 -1.500 2.389 0.438 -0.232 RESID 89 (R): -1.413 0.053 1.286 -0.166 -1.674 1.339 RESID 90 (P): ----- 0.237 0.062 0.326 -0.961 ----- RESID 91 (T): 2.138 0.235 -0.093 -0.029 0.913 -0.223 RESID 92 (Y): 0.479 0.596 1.443 -1.374 0.992 0.229 RESID 93 (A): 1.664 -0.150 0.095 0.670 -0.036 0.693 RESID 94 (G): 1.703 ----- 0.213 0.664 ----- 0.410 RESID 95 (S): -3.266 0.223 0.116 -0.622 0.078 0.402 RESID 96 (K): 7.006 -0.066 0.118 0.515 1.040 0.795 RESID 97 (S): -2.711 -0.003 0.785 0.165 -0.138 -0.040 RESID 98 (A): 1.442 -0.463 -1.559 0.613 1.257 0.110 RESID 99 (M): 0.836 -0.301 0.357 1.940 ----- -0.009 RESID 100 (E): -2.176 -0.062 1.376 -0.302 -0.031 -0.059 RESID 101 (R): 1.831 -0.096 1.442 2.103 0.591 0.416 RESID 102 (L): 3.642 0.013 0.312 1.423 0.051 0.585 RESID 103 (K): -0.178 -0.029 0.638 0.353 0.558 0.557 RESID 104 (R): -1.735 -0.018 0.754 0.467 0.027 0.186 RESID 105 (G): 1.854 ----- -1.245 0.456 ----- 0.427 RESID 106 (I): 0.020 -0.099 -0.530 -0.864 -1.543 0.554 RESID 107 (I): -0.821 0.156 1.324 -0.786 0.850 -0.244 RESID 108 (H): 1.695 0.483 -0.092 -1.978 -0.260 0.328 RESID 109 (A): -0.295 0.042 -0.264 0.392 -0.911 1.084 RESID 110 (R): -1.316 -0.333 -0.305 1.351 0.946 0.314 RESID 111 (A): -2.302 0.019 1.816 0.648 -0.397 0.389 RESID 112 (L): 1.101 ----- 0.478 0.305 1.156 0.590 RESID 113 (V): 2.184 -0.250 0.623 1.010 -0.194 0.944 RESID 114 (R): -0.527 -0.085 0.968 0.999 -1.081 0.304 RESID 115 (E): 1.688 -0.040 0.264 1.057 -0.198 -0.232 RESID 116 (C): -1.504 -0.198 0.882 2.990 0.404 0.393 RESID 117 (L): 0.345 0.147 -0.237 -0.391 1.072 0.088 RESID 118 (A): 1.969 0.241 0.493 -0.733 0.283 0.354 RESID 119 (E): 1.791 0.023 -0.702 -0.108 0.110 0.231 RESID 120 (T): -2.915 0.313 0.482 -1.534 0.932 0.116 RESID 121 (E): 1.745 0.277 0.071 -0.889 0.058 0.148 RESID 122 (R): 2.922 0.111 0.081 0.199 0.284 0.549 RESID 123 (N): -1.013 0.128 0.967 0.999 1.088 0.629 RESID 124 (A): -4.798 0.003 0.549 0.507 0.726 0.127 RESID 125 (R): -4.085 -0.028 -1.290 -0.781 -0.607 -0.238 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 63 Average Difference: -0.121 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 61 Average Difference: -0.053 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 66 Average Difference: -0.232 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 67 Average Difference: -0.197 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 59 Average Difference: -0.280 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 63 Average Difference: -0.291 +/- 0.344 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.764 -0.027 RESID 59 (H): C 174.845 174.845 174.610 0.235 RESID 59 (H): CA 56.432 56.432 56.087 0.344 RESID 59 (H): CB 30.554 30.554 30.575 -0.021 RESID 60 (M): N 121.666 121.666 126.897 -5.231 RESID 60 (M): HA 4.462 4.462 4.588 -0.126 RESID 60 (M): C 175.495 175.495 175.205 0.290 RESID 60 (M): CA 55.475 55.475 54.536 0.939 RESID 60 (M): H 8.324 8.324 8.711 -0.387 RESID 61 (A): N 125.934 125.934 129.047 -3.113 RESID 61 (A): HA 4.347 4.347 4.759 -0.412 RESID 61 (A): C 177.394 177.394 177.128 0.266 RESID 61 (A): CA 52.572 52.572 51.842 0.730 RESID 61 (A): CB 19.475 19.475 19.369 0.106 RESID 61 (A): H 8.438 8.438 8.647 -0.209 RESID 62 (M): N 120.125 120.125 121.993 -1.868 RESID 62 (M): HA 4.489 4.489 4.443 0.046 RESID 62 (M): C 175.850 175.850 176.181 -0.331 RESID 62 (M): CA 55.350 55.350 55.732 -0.382 RESID 62 (M): H 8.369 8.369 8.295 0.074 RESID 63 (K): N 124.280 124.280 120.479 3.801 RESID 63 (K): HA 4.645 4.645 4.674 -0.029 RESID 63 (K): C 173.722 173.722 173.942 -0.220 RESID 63 (K): CA 54.242 54.242 54.917 -0.675 RESID 63 (K): CB 32.640 32.640 32.146 0.494 RESID 63 (K): H 8.390 8.390 8.477 -0.087 RESID 64 (P): HA 4.743 4.743 4.756 -0.013 RESID 64 (P): CA 61.556 61.556 62.003 -0.447 RESID 64 (P): CB 30.947 30.947 31.270 -0.323 RESID 65 (P): HA 4.463 4.463 4.401 0.062 RESID 65 (P): C 177.677 177.677 177.136 0.541 RESID 65 (P): CA 63.478 63.478 62.705 0.773 RESID 65 (P): CB 32.089 32.089 32.403 -0.314 RESID 66 (G): N 109.177 109.177 108.661 0.516 RESID 66 (G): C 173.968 173.968 174.662 -0.694 RESID 66 (G): CA 45.248 45.248 44.508 0.740 RESID 66 (G): H 8.501 8.501 8.271 0.230 RESID 67 (A): N 123.867 123.867 126.648 -2.781 RESID 67 (A): HA 4.388 4.388 4.208 0.180 RESID 67 (A): C 177.984 177.984 177.214 0.770 RESID 67 (A): CA 52.558 52.558 52.717 -0.159 RESID 67 (A): CB 19.392 19.392 17.689 1.703 RESID 67 (A): H 8.224 8.224 8.441 -0.217 RESID 68 (Q): N 119.754 119.754 119.996 -0.242 RESID 68 (Q): HA 4.389 4.389 4.748 -0.359 RESID 68 (Q): C 176.666 176.666 175.433 1.233 RESID 68 (Q): CA 56.258 56.258 55.330 0.928 RESID 68 (Q): CB 29.511 29.511 32.310 -2.799 RESID 68 (Q): H 8.540 8.540 8.541 -0.001 RESID 69 (G): N 110.258 110.258 110.532 -0.274 RESID 69 (G): C 174.333 174.333 173.571 0.762 RESID 69 (G): CA 45.516 45.516 45.627 -0.111 RESID 69 (G): H 8.516 8.516 8.323 0.193 RESID 70 (S): N 116.141 116.141 118.238 -2.097 RESID 70 (S): HA 4.504 4.504 4.423 0.081 RESID 70 (S): C 174.792 174.792 175.752 -0.960 RESID 70 (S): CA 58.792 58.792 59.181 -0.389 RESID 70 (S): CB 64.011 64.011 63.516 0.495 RESID 70 (S): H 8.387 8.387 8.715 -0.328 RESID 71 (Q): N 122.245 122.245 120.207 2.038 RESID 71 (Q): HA 4.404 4.404 4.449 -0.045 RESID 71 (Q): C 176.805 176.805 177.399 -0.594 RESID 71 (Q): CA 57.233 57.233 55.959 1.274 RESID 71 (Q): CB 29.111 29.111 29.158 -0.047 RESID 71 (Q): H 8.639 8.639 8.540 0.099 RESID 72 (S): N 116.778 116.778 116.279 0.499 RESID 72 (S): HA 4.536 4.536 4.135 0.401 RESID 72 (S): C 175.305 175.305 176.456 -1.151 RESID 72 (S): CA 59.356 59.356 62.045 -2.689 RESID 72 (S): CB 63.977 63.977 62.432 1.545 RESID 72 (S): H 8.516 8.516 8.794 -0.278 RESID 73 (T): N 119.063 119.063 118.269 0.794 RESID 73 (T): HA 4.045 4.045 4.094 -0.049 RESID 73 (T): C 176.016 176.016 176.328 -0.312 RESID 73 (T): CA 65.705 65.705 66.661 -0.956 RESID 73 (T): CB 68.743 68.743 68.745 -0.002 RESID 73 (T): H 8.305 8.305 8.279 0.026 RESID 74 (Y): N 118.707 118.707 122.312 -3.605 RESID 74 (Y): HA 4.274 4.274 4.377 -0.103 RESID 74 (Y): C 177.613 177.613 177.175 0.438 RESID 74 (Y): CA 61.104 61.104 60.559 0.545 RESID 74 (Y): CB 38.117 38.117 38.366 -0.249 RESID 74 (Y): H 7.905 7.905 7.824 0.081 RESID 75 (T): N 114.583 114.583 115.183 -0.600 RESID 75 (T): HA 3.992 3.992 3.948 0.044 RESID 75 (T): C 177.381 177.381 176.189 1.192 RESID 75 (T): CA 66.363 66.363 66.150 0.213 RESID 75 (T): CB 68.324 68.324 68.145 0.178 RESID 75 (T): H 8.027 8.027 8.196 -0.169 RESID 76 (D): N 124.495 124.495 122.955 1.540 RESID 76 (D): HA 4.497 4.497 4.433 0.064 RESID 76 (D): C 178.510 178.510 177.978 0.532 RESID 76 (D): CA 57.287 57.287 57.165 0.122 RESID 76 (D): CB 40.229 40.229 40.913 -0.684 RESID 76 (D): H 8.293 8.293 8.048 0.245 RESID 77 (L): N 121.803 121.803 121.288 0.515 RESID 77 (L): HA 4.003 4.003 3.894 0.109 RESID 77 (L): C 177.976 177.976 177.528 0.448 RESID 77 (L): CA 58.024 58.024 57.937 0.087 RESID 77 (L): CB 41.922 41.922 41.653 0.269 RESID 77 (L): H 8.301 8.301 7.424 0.877 RESID 78 (L): N 119.070 119.070 118.609 0.461 RESID 78 (L): HA 4.037 4.037 3.823 0.214 RESID 78 (L): C 179.095 179.095 178.707 0.388 RESID 78 (L): CA 58.646 58.646 57.894 0.752 RESID 78 (L): CB 41.317 41.317 41.091 0.226 RESID 78 (L): H 8.380 8.380 7.383 0.997 RESID 79 (S): N 114.297 114.297 114.448 -0.151 RESID 79 (S): HA 4.337 4.337 4.205 0.132 RESID 79 (S): C 176.729 176.729 176.538 0.191 RESID 79 (S): CA 62.031 62.031 61.255 0.776 RESID 79 (S): CB 62.761 62.761 62.692 0.069 RESID 79 (S): H 7.976 7.976 7.630 0.346 RESID 80 (V): N 122.776 122.776 121.868 0.908 RESID 80 (V): HA 3.861 3.861 3.623 0.238 RESID 80 (V): C 178.463 178.463 177.791 0.672 RESID 80 (V): CA 66.195 66.195 66.897 -0.702 RESID 80 (V): CB 31.912 31.912 31.325 0.587 RESID 80 (V): H 8.126 8.126 7.831 0.295 RESID 81 (I): N 121.312 121.312 119.463 1.849 RESID 81 (I): HA 3.795 3.795 3.650 0.145 RESID 81 (I): C 177.475 177.475 178.173 -0.698 RESID 81 (I): CA 65.125 65.125 64.091 1.034 RESID 81 (I): CB 37.730 37.730 36.306 1.424 RESID 81 (I): H 8.236 8.236 7.998 0.238 RESID 82 (E): N 119.637 119.637 119.876 -0.239 RESID 82 (E): HA 4.159 4.159 3.950 0.209 RESID 82 (E): C 180.592 180.592 179.050 1.542 RESID 82 (E): CA 59.178 59.178 59.522 -0.344 RESID 82 (E): CB 29.267 29.267 29.555 -0.287 RESID 82 (E): H 8.326 8.326 7.642 0.684 RESID 83 (E): N 119.955 119.955 119.387 0.568 RESID 83 (E): HA 4.059 4.059 4.030 0.029 RESID 83 (E): C 179.428 179.428 179.281 0.147 RESID 83 (E): CA 59.590 59.590 58.993 0.597 RESID 83 (E): CB 29.271 29.271 29.276 -0.005 RESID 83 (E): H 8.383 8.383 8.073 0.310 RESID 84 (M): N 118.367 118.367 117.855 0.512 RESID 84 (M): HA 4.066 4.066 4.208 -0.142 RESID 84 (M): C 179.303 179.303 178.955 0.348 RESID 84 (M): CA 60.047 60.047 58.931 1.116 RESID 84 (M): CB 34.431 34.431 32.678 1.753 RESID 84 (M): H 8.335 8.335 8.299 0.036 RESID 85 (G): N 104.067 104.067 105.349 -1.282 RESID 85 (G): C 176.612 176.612 175.018 1.594 RESID 85 (G): CA 47.543 47.543 46.746 0.797 RESID 85 (G): H 8.219 8.219 8.027 0.192 RESID 86 (K): N 119.651 119.651 120.219 -0.568 RESID 86 (K): HA 4.273 4.273 4.215 0.058 RESID 86 (K): C 177.390 177.390 178.938 -1.548 RESID 86 (K): CA 58.481 58.481 59.199 -0.718 RESID 86 (K): CB 32.594 32.594 32.682 -0.088 RESID 86 (K): H 7.585 7.585 7.391 0.194 RESID 87 (E): N 114.250 114.250 119.507 -5.257 RESID 87 (E): HA 5.185 5.185 4.190 0.995 RESID 87 (E): C 179.381 179.381 178.599 0.782 RESID 87 (E): CA 54.803 54.803 57.885 -3.082 RESID 87 (E): CB 29.632 29.632 29.082 0.550 RESID 87 (E): H 7.710 7.710 7.645 0.065 RESID 88 (I): N 122.587 122.587 121.023 1.564 RESID 88 (I): HA 3.476 3.476 3.672 -0.196 RESID 88 (I): C 175.990 175.990 177.475 -1.485 RESID 88 (I): CA 67.511 67.511 65.221 2.290 RESID 88 (I): CB 37.958 37.958 37.478 0.480 RESID 88 (I): H 7.471 7.471 7.649 -0.178 RESID 89 (R): N 118.954 118.954 120.738 -1.784 RESID 89 (R): HA 4.369 4.369 4.228 0.141 RESID 89 (R): C 176.834 176.834 175.533 1.301 RESID 89 (R): CA 61.389 61.389 61.737 -0.348 RESID 89 (R): CB 26.898 26.898 28.537 -1.639 RESID 89 (R): H 8.983 8.983 7.780 1.203 RESID 90 (P): HA 4.537 4.537 4.336 0.201 RESID 90 (P): C 178.848 178.848 178.556 0.292 RESID 90 (P): CA 65.970 65.970 65.633 0.337 RESID 90 (P): CB 30.262 30.262 31.183 -0.921 RESID 91 (T): N 118.284 118.284 116.321 1.963 RESID 91 (T): HA 4.461 4.461 4.233 0.228 RESID 91 (T): C 176.982 176.982 177.204 -0.222 RESID 91 (T): CA 67.247 67.247 67.435 -0.188 RESID 91 (T): CB 69.454 69.454 68.568 0.886 RESID 91 (T): H 7.734 7.734 7.651 0.083 RESID 92 (Y): N 123.739 123.739 123.086 0.653 RESID 92 (Y): HA 4.844 4.844 4.234 0.611 RESID 92 (Y): C 177.320 177.320 175.919 1.401 RESID 92 (Y): CA 58.808 58.808 60.486 -1.678 RESID 92 (Y): CB 39.201 39.201 38.308 0.893 RESID 92 (Y): H 8.420 8.420 8.295 0.125 RESID 93 (A): N 120.159 120.159 118.215 1.944 RESID 93 (A): HA 4.171 4.171 4.306 -0.135 RESID 93 (A): C 177.685 177.685 177.794 -0.109 RESID 93 (A): CA 51.979 51.979 52.046 -0.067 RESID 93 (A): CB 18.511 18.511 19.145 -0.634 RESID 93 (A): H 7.929 7.929 7.538 0.391 RESID 94 (G): N 108.770 108.770 106.721 2.049 RESID 94 (G): C 174.896 174.896 174.912 -0.016 RESID 94 (G): CA 45.882 45.882 45.056 0.826 RESID 94 (G): H 8.311 8.311 7.713 0.598 RESID 95 (S): N 115.316 115.316 119.568 -4.252 RESID 95 (S): HA 4.774 4.774 4.543 0.231 RESID 95 (S): C 175.089 175.089 175.159 -0.070 RESID 95 (S): CA 57.083 57.083 57.781 -0.698 RESID 95 (S): CB 62.543 62.543 62.709 -0.166 RESID 95 (S): H 8.363 8.363 7.908 0.455 RESID 96 (K): N 134.180 134.180 128.349 5.831 RESID 96 (K): HA 3.984 3.984 3.863 0.121 RESID 96 (K): C 178.195 178.195 178.354 -0.159 RESID 96 (K): CA 59.897 59.897 59.655 0.242 RESID 96 (K): CB 32.947 32.947 31.509 1.438 RESID 96 (K): H 9.099 9.099 8.346 0.753 RESID 97 (S): N 113.650 113.650 115.239 -1.589 RESID 97 (S): HA 4.230 4.230 4.147 0.083 RESID 97 (S): C 177.304 177.304 176.415 0.889 RESID 97 (S): CA 61.152 61.152 61.631 -0.479 RESID 97 (S): CB 62.101 62.101 62.669 -0.568 RESID 97 (S): H 8.383 8.383 8.537 -0.154 RESID 98 (A): N 126.790 126.790 124.064 2.726 RESID 98 (A): HA 4.027 4.027 4.031 -0.004 RESID 98 (A): C 178.317 178.317 179.587 -1.270 RESID 98 (A): CA 55.307 55.307 54.790 0.517 RESID 98 (A): CB 19.758 19.758 18.178 1.580 RESID 98 (A): H 7.771 7.771 8.113 -0.342 RESID 99 (M): N 119.910 119.910 119.705 0.205 RESID 99 (M): HA 3.944 3.944 4.174 -0.230 RESID 99 (M): C 178.584 178.584 178.226 0.358 RESID 99 (M): CA 59.584 59.584 57.998 1.586 RESID 99 (M): H 7.856 7.856 8.021 -0.165 RESID 100 (E): N 118.105 118.105 119.728 -1.623 RESID 100 (E): HA 3.983 3.983 3.967 0.016 RESID 100 (E): C 180.292 180.292 179.116 1.176 RESID 100 (E): CA 59.434 59.434 59.670 -0.236 RESID 100 (E): CB 29.248 29.248 29.603 -0.355 RESID 100 (E): H 8.255 8.255 8.272 -0.017 RESID 101 (R): N 120.780 120.780 118.778 2.002 RESID 101 (R): HA 4.033 4.033 4.176 -0.143 RESID 101 (R): C 180.619 180.619 179.053 1.566 RESID 101 (R): CA 60.797 60.797 57.892 2.905 RESID 101 (R): CB 30.805 30.805 29.800 1.005 RESID 101 (R): H 7.973 7.973 7.999 -0.026 RESID 102 (L): N 125.866 125.866 122.196 3.670 RESID 102 (L): HA 4.143 4.143 4.149 -0.006 RESID 102 (L): C 178.209 178.209 178.131 0.078 RESID 102 (L): CA 59.192 59.192 57.699 1.493 RESID 102 (L): CB 41.820 41.820 41.783 0.037 RESID 102 (L): H 8.781 8.781 8.078 0.703 RESID 103 (K): N 118.426 118.426 117.780 0.646 RESID 103 (K): HA 3.848 3.848 3.938 -0.090 RESID 103 (K): C 179.666 179.666 178.994 0.672 RESID 103 (K): CA 60.600 60.600 59.670 0.930 RESID 103 (K): CB 32.731 32.731 32.073 0.658 RESID 103 (K): H 8.573 8.573 7.952 0.621 RESID 104 (R): N 117.936 117.936 120.024 -2.088 RESID 104 (R): HA 4.050 4.050 4.102 -0.052 RESID 104 (R): C 179.190 179.190 178.339 0.851 RESID 104 (R): CA 59.536 59.536 59.000 0.536 RESID 104 (R): CB 30.050 30.050 30.058 -0.008 RESID 104 (R): H 8.154 8.154 7.589 0.565 RESID 105 (G): N 110.339 110.339 107.723 2.616 RESID 105 (G): C 174.974 174.974 176.163 -1.189 RESID 105 (G): CA 47.706 47.706 47.131 0.575 RESID 105 (G): H 8.265 8.265 7.741 0.524 RESID 106 (I): N 122.669 122.669 121.676 0.993 RESID 106 (I): HA 3.721 3.721 3.873 -0.152 RESID 106 (I): C 177.749 177.749 178.071 -0.322 RESID 106 (I): CA 63.111 63.111 63.517 -0.406 RESID 106 (I): CB 36.286 36.286 38.080 -1.794 RESID 106 (I): H 8.028 8.028 7.421 0.607 RESID 107 (I): N 119.626 119.626 120.082 -0.456 RESID 107 (I): HA 3.652 3.652 3.572 0.080 RESID 107 (I): C 179.292 179.292 177.928 1.364 RESID 107 (I): CA 65.307 65.307 65.595 -0.288 RESID 107 (I): CB 38.409 38.409 37.489 0.920 RESID 107 (I): H 7.481 7.481 7.156 0.325 RESID 108 (H): N 120.644 120.644 119.336 1.308 RESID 108 (H): HA 4.702 4.702 4.187 0.515 RESID 108 (H): C 177.121 177.121 177.164 -0.043 RESID 108 (H): CA 57.564 57.564 59.452 -1.888 RESID 108 (H): CB 30.444 30.444 30.626 -0.182 RESID 108 (H): H 8.396 8.396 7.765 0.631 RESID 109 (A): N 121.460 121.460 122.063 -0.603 RESID 109 (A): HA 3.908 3.908 3.759 0.149 RESID 109 (A): C 178.810 178.810 178.996 -0.186 RESID 109 (A): CA 55.575 55.575 55.418 0.157 RESID 109 (A): CB 17.599 17.599 18.220 -0.621 RESID 109 (A): H 9.416 9.416 8.451 0.965 RESID 110 (R): N 116.845 116.845 118.996 -2.151 RESID 110 (R): HA 3.733 3.733 4.092 -0.359 RESID 110 (R): C 177.800 177.800 178.410 -0.610 RESID 110 (R): CA 60.431 60.431 58.805 1.626 RESID 110 (R): CB 30.890 30.890 30.309 0.581 RESID 110 (R): H 8.579 8.579 8.189 0.390 RESID 111 (A): N 120.689 120.689 123.677 -2.988 RESID 111 (A): HA 4.160 4.160 4.115 0.045 RESID 111 (A): C 181.315 181.315 179.185 2.130 RESID 111 (A): CA 55.413 55.413 55.121 0.292 RESID 111 (A): CB 18.066 18.066 18.452 -0.386 RESID 111 (A): H 7.808 7.808 7.740 0.068 RESID 112 (L): N 119.511 119.511 119.034 0.477 RESID 112 (L): C 179.788 179.788 179.455 0.333 RESID 112 (L): CA 57.997 57.997 57.737 0.260 RESID 112 (L): CB 42.873 42.873 41.550 1.323 RESID 112 (L): H 8.308 8.308 7.844 0.464 RESID 113 (V): N 119.879 119.879 118.006 1.873 RESID 113 (V): HA 3.554 3.554 3.649 -0.095 RESID 113 (V): C 178.238 178.238 177.980 0.258 RESID 113 (V): CA 67.641 67.641 66.298 1.343 RESID 113 (V): CB 31.376 31.376 30.926 0.450 RESID 113 (V): H 8.502 8.502 8.129 0.373 RESID 114 (R): N 118.928 118.928 120.228 -1.300 RESID 114 (R): HA 3.989 3.989 3.942 0.047 RESID 114 (R): C 179.368 179.368 178.656 0.712 RESID 114 (R): CA 60.207 60.207 59.731 0.476 RESID 114 (R): CB 28.572 28.572 30.194 -1.621 RESID 114 (R): H 8.335 8.335 7.778 0.557 RESID 115 (E): N 120.444 120.444 118.022 2.422 RESID 115 (E): HA 4.208 4.208 4.145 0.063 RESID 115 (E): C 178.931 178.931 179.038 -0.107 RESID 115 (E): CA 59.283 59.283 58.788 0.495 RESID 115 (E): CB 29.101 29.101 29.132 -0.031 RESID 115 (E): H 7.971 7.971 8.383 -0.412 RESID 116 (C): N 118.789 118.789 118.293 0.496 RESID 116 (C): HA 4.107 4.107 4.257 -0.150 RESID 116 (C): C 177.264 177.264 176.579 0.685 RESID 116 (C): CA 62.959 62.959 62.217 0.743 RESID 116 (C): CB 26.607 26.607 26.973 -0.366 RESID 116 (C): H 7.989 7.989 7.832 0.157 RESID 117 (L): N 120.670 120.670 120.714 -0.044 RESID 117 (L): HA 3.948 3.948 3.795 0.153 RESID 117 (L): C 178.291 178.291 178.763 -0.472 RESID 117 (L): CA 57.269 57.269 58.081 -0.812 RESID 117 (L): CB 42.233 42.233 41.365 0.868 RESID 117 (L): H 8.028 8.028 8.074 -0.046 RESID 118 (A): N 122.520 122.520 119.982 2.538 RESID 118 (A): HA 4.204 4.204 4.028 0.176 RESID 118 (A): C 179.805 179.805 178.512 1.293 RESID 118 (A): CA 54.409 54.409 54.766 -0.357 RESID 118 (A): CB 18.370 18.370 18.333 0.037 RESID 118 (A): H 8.000 8.000 7.732 0.268 RESID 119 (E): N 118.901 118.901 116.986 1.915 RESID 119 (E): HA 4.184 4.184 4.222 -0.038 RESID 119 (E): C 178.082 178.082 178.995 -0.913 RESID 119 (E): CA 58.452 58.452 58.283 0.169 RESID 119 (E): CB 29.666 29.666 29.762 -0.096 RESID 119 (E): H 8.094 8.094 7.869 0.225 RESID 120 (T): N 113.828 113.828 117.580 -3.752 RESID 120 (T): HA 4.251 4.251 3.979 0.272 RESID 120 (T): C 176.051 176.051 176.181 -0.130 RESID 120 (T): CA 64.664 64.664 65.998 -1.334 RESID 120 (T): CB 69.543 69.543 68.366 1.177 RESID 120 (T): H 7.976 7.976 8.377 -0.401 RESID 121 (E): N 121.927 121.927 122.472 -0.545 RESID 121 (E): HA 4.244 4.244 3.991 0.253 RESID 121 (E): C 177.730 177.730 177.955 -0.225 RESID 121 (E): CA 57.924 57.924 59.066 -1.142 RESID 121 (E): CB 29.902 29.902 29.453 0.449 RESID 121 (E): H 8.073 8.073 7.819 0.254 RESID 122 (R): N 120.226 120.226 118.101 2.125 RESID 122 (R): HA 4.254 4.254 4.105 0.149 RESID 122 (R): C 177.289 177.289 176.552 0.737 RESID 122 (R): CA 57.711 57.711 57.198 0.513 RESID 122 (R): CB 30.822 30.822 30.635 0.187 RESID 122 (R): H 8.081 8.081 7.575 0.506 RESID 123 (N): N 118.062 118.062 117.325 0.737 RESID 123 (N): HA 4.742 4.742 4.772 -0.030 RESID 123 (N): C 175.035 175.035 173.984 1.051 RESID 123 (N): CA 53.720 53.720 52.374 1.346 RESID 123 (N): CB 39.042 39.042 39.185 -0.143 RESID 123 (N): H 8.229 8.229 7.701 0.528 RESID 124 (A): N 123.469 123.469 128.411 -4.942 RESID 124 (A): HA 4.392 4.392 4.640 -0.248 RESID 124 (A): C 177.587 177.587 177.295 0.292 RESID 124 (A): CA 52.779 52.779 51.528 1.251 RESID 124 (A): CB 19.365 19.365 18.818 0.547 RESID 124 (A): H 7.989 7.989 8.607 -0.618 RESID 125 (R): N 120.186 120.186 120.998 -0.812 RESID 125 (R): HA 4.486 4.486 4.391 0.095 RESID 125 (R): C 175.804 175.804 176.600 -0.796 RESID 125 (R): CA 56.252 56.252 56.646 -0.394 RESID 125 (R): CB 30.858 30.858 30.546 0.312 RESID 125 (R): H 8.200 8.200 8.892 -0.692 N HA C CA CB H RESID 60 (M): -5.231 -0.126 0.290 0.939 ----- -0.387 RESID 61 (A): -3.113 -0.412 0.266 0.730 0.106 -0.209 RESID 62 (M): -1.868 0.046 -0.331 -0.382 ----- 0.074 RESID 63 (K): 3.801 -0.029 -0.220 -0.675 0.494 -0.087 RESID 64 (P): ----- -0.013 ----- -0.447 -0.323 ----- RESID 65 (P): ----- 0.062 0.541 0.773 -0.314 ----- RESID 66 (G): 0.516 ----- -0.694 0.740 ----- 0.230 RESID 67 (A): -2.781 0.180 0.770 -0.159 1.703 -0.217 RESID 68 (Q): -0.242 -0.359 1.233 0.928 -2.799 -0.001 RESID 69 (G): -0.274 ----- 0.762 -0.111 ----- 0.193 RESID 70 (S): -2.097 0.081 -0.960 -0.389 0.495 -0.328 RESID 71 (Q): 2.038 -0.045 -0.594 1.274 -0.047 0.099 RESID 72 (S): 0.499 0.401 -1.151 -2.689 1.545 -0.278 RESID 73 (T): 0.794 -0.049 -0.312 -0.956 -0.002 0.026 RESID 74 (Y): -3.605 -0.103 0.438 0.545 -0.249 0.081 RESID 75 (T): -0.600 0.044 1.192 0.213 0.178 -0.169 RESID 76 (D): 1.540 0.064 0.532 0.122 -0.684 0.245 RESID 77 (L): 0.515 0.109 0.448 0.087 0.269 0.877 RESID 78 (L): 0.461 0.214 0.388 0.752 0.226 0.997 RESID 79 (S): -0.151 0.132 0.191 0.776 0.069 0.346 RESID 80 (V): 0.908 0.238 0.672 -0.702 0.587 0.295 RESID 81 (I): 1.849 0.145 -0.698 1.034 1.424 0.238 RESID 82 (E): -0.239 0.209 1.542 -0.344 -0.287 0.684 RESID 83 (E): 0.568 0.029 0.147 0.597 -0.005 0.310 RESID 84 (M): 0.512 -0.142 0.348 1.116 1.753 0.036 RESID 85 (G): -1.282 ----- 1.594 0.797 ----- 0.192 RESID 86 (K): -0.568 0.058 -1.548 -0.718 -0.088 0.194 RESID 87 (E): -5.257 0.995 0.782 -3.082 0.550 0.065 RESID 88 (I): 1.564 -0.196 -1.485 2.290 0.480 -0.178 RESID 89 (R): -1.784 0.141 1.301 -0.348 -1.639 1.203 RESID 90 (P): ----- 0.201 0.292 0.337 -0.921 ----- RESID 91 (T): 1.963 0.228 -0.222 -0.188 0.886 0.083 RESID 92 (Y): 0.653 0.611 1.401 -1.678 0.893 0.125 RESID 93 (A): 1.944 -0.135 -0.109 -0.067 -0.634 0.391 RESID 94 (G): 2.049 ----- -0.016 0.826 ----- 0.598 RESID 95 (S): -4.252 0.231 -0.070 -0.698 -0.166 0.455 RESID 96 (K): 5.831 0.121 -0.159 0.242 1.438 0.753 RESID 97 (S): -1.589 0.083 0.889 -0.479 -0.568 -0.154 RESID 98 (A): 2.726 -0.004 -1.270 0.517 1.580 -0.342 RESID 99 (M): 0.205 -0.230 0.358 1.586 ----- -0.165 RESID 100 (E): -1.623 0.016 1.176 -0.236 -0.355 -0.017 RESID 101 (R): 2.002 -0.143 1.566 2.905 1.005 -0.026 RESID 102 (L): 3.670 -0.006 0.078 1.493 0.037 0.703 RESID 103 (K): 0.646 -0.090 0.672 0.930 0.658 0.621 RESID 104 (R): -2.088 -0.052 0.851 0.536 -0.008 0.565 RESID 105 (G): 2.616 ----- -1.189 0.575 ----- 0.524 RESID 106 (I): 0.993 -0.152 -0.322 -0.406 -1.794 0.607 RESID 107 (I): -0.456 0.080 1.364 -0.288 0.920 0.325 RESID 108 (H): 1.308 0.515 -0.043 -1.888 -0.182 0.631 RESID 109 (A): -0.603 0.149 -0.186 0.157 -0.621 0.965 RESID 110 (R): -2.151 -0.359 -0.610 1.626 0.581 0.390 RESID 111 (A): -2.988 0.045 2.130 0.292 -0.386 0.068 RESID 112 (L): 0.477 ----- 0.333 0.260 1.323 0.464 RESID 113 (V): 1.873 -0.095 0.258 1.343 0.450 0.373 RESID 114 (R): -1.300 0.047 0.712 0.476 -1.621 0.557 RESID 115 (E): 2.422 0.063 -0.107 0.495 -0.031 -0.412 RESID 116 (C): 0.496 -0.150 0.685 0.743 -0.366 0.157 RESID 117 (L): -0.044 0.153 -0.472 -0.812 0.868 -0.046 RESID 118 (A): 2.538 0.176 1.293 -0.357 0.037 0.268 RESID 119 (E): 1.915 -0.038 -0.913 0.169 -0.096 0.225 RESID 120 (T): -3.752 0.272 -0.130 -1.334 1.177 -0.401 RESID 121 (E): -0.545 0.253 -0.225 -1.142 0.449 0.254 RESID 122 (R): 2.125 0.149 0.737 0.513 0.187 0.506 RESID 123 (N): 0.737 -0.030 1.051 1.346 -0.143 0.528 RESID 124 (A): -4.942 -0.248 0.292 1.251 0.547 -0.618 RESID 125 (R): -0.812 0.095 -0.796 -0.394 0.312 -0.692 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 63 Average Difference: 0.024 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 61 Average Difference: -0.056 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 66 Average Difference: -0.227 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 67 Average Difference: -0.175 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 59 Average Difference: -0.151 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 63 Average Difference: -0.203 +/- 0.396 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.840 -0.103 RESID 59 (H): C 174.845 174.845 174.933 -0.088 RESID 59 (H): CA 56.432 56.432 55.363 1.069 RESID 59 (H): CB 30.554 30.554 31.201 -0.647 RESID 60 (M): N 121.666 121.666 121.876 -0.210 RESID 60 (M): HA 4.462 4.462 4.164 0.298 RESID 60 (M): C 175.495 175.495 174.880 0.615 RESID 60 (M): CA 55.475 55.475 56.122 -0.647 RESID 60 (M): H 8.324 8.324 7.889 0.435 RESID 61 (A): N 125.934 125.934 130.505 -4.571 RESID 61 (A): HA 4.347 4.347 4.572 -0.225 RESID 61 (A): C 177.394 177.394 175.860 1.534 RESID 61 (A): CA 52.572 52.572 51.799 0.773 RESID 61 (A): CB 19.475 19.475 19.487 -0.012 RESID 61 (A): H 8.438 8.438 8.546 -0.108 RESID 62 (M): N 120.125 120.125 119.052 1.073 RESID 62 (M): HA 4.489 4.489 5.159 -0.670 RESID 62 (M): C 175.850 175.850 174.128 1.722 RESID 62 (M): CA 55.350 55.350 54.528 0.822 RESID 62 (M): H 8.369 8.369 8.230 0.139 RESID 63 (K): N 124.280 124.280 121.217 3.063 RESID 63 (K): HA 4.645 4.645 4.784 -0.139 RESID 63 (K): C 173.722 173.722 173.771 -0.049 RESID 63 (K): CA 54.242 54.242 55.029 -0.787 RESID 63 (K): CB 32.640 32.640 33.939 -1.299 RESID 63 (K): H 8.390 8.390 8.599 -0.209 RESID 64 (P): HA 4.743 4.743 4.632 0.111 RESID 64 (P): CA 61.556 61.556 61.834 -0.278 RESID 64 (P): CB 30.947 30.947 31.466 -0.519 RESID 65 (P): HA 4.463 4.463 4.330 0.133 RESID 65 (P): C 177.677 177.677 176.760 0.917 RESID 65 (P): CA 63.478 63.478 62.923 0.555 RESID 65 (P): CB 32.089 32.089 30.865 1.224 RESID 66 (G): N 109.177 109.177 112.269 -3.092 RESID 66 (G): C 173.968 173.968 173.920 0.048 RESID 66 (G): CA 45.248 45.248 44.495 0.753 RESID 66 (G): H 8.501 8.501 7.976 0.525 RESID 67 (A): N 123.867 123.867 126.358 -2.491 RESID 67 (A): HA 4.388 4.388 4.266 0.122 RESID 67 (A): C 177.984 177.984 178.003 -0.019 RESID 67 (A): CA 52.558 52.558 51.858 0.700 RESID 67 (A): CB 19.392 19.392 19.693 -0.301 RESID 67 (A): H 8.224 8.224 7.610 0.614 RESID 68 (Q): N 119.754 119.754 123.018 -3.264 RESID 68 (Q): HA 4.389 4.389 4.122 0.267 RESID 68 (Q): C 176.666 176.666 176.617 0.049 RESID 68 (Q): CA 56.258 56.258 58.323 -2.065 RESID 68 (Q): CB 29.511 29.511 28.797 0.713 RESID 68 (Q): H 8.540 8.540 8.662 -0.122 RESID 69 (G): N 110.258 110.258 105.554 4.704 RESID 69 (G): C 174.333 174.333 175.510 -1.177 RESID 69 (G): CA 45.516 45.516 44.834 0.682 RESID 69 (G): H 8.516 8.516 7.912 0.604 RESID 70 (S): N 116.141 116.141 116.297 -0.156 RESID 70 (S): HA 4.504 4.504 4.271 0.233 RESID 70 (S): C 174.792 174.792 176.549 -1.757 RESID 70 (S): CA 58.792 58.792 60.427 -1.635 RESID 70 (S): CB 64.011 64.011 63.225 0.786 RESID 70 (S): H 8.387 8.387 8.148 0.239 RESID 71 (Q): N 122.245 122.245 119.553 2.692 RESID 71 (Q): HA 4.404 4.404 4.335 0.069 RESID 71 (Q): C 176.805 176.805 177.593 -0.788 RESID 71 (Q): CA 57.233 57.233 56.496 0.737 RESID 71 (Q): CB 29.111 29.111 28.274 0.837 RESID 71 (Q): H 8.639 8.639 8.683 -0.044 RESID 72 (S): N 116.778 116.778 115.597 1.181 RESID 72 (S): HA 4.536 4.536 4.239 0.297 RESID 72 (S): C 175.305 175.305 176.460 -1.155 RESID 72 (S): CA 59.356 59.356 61.737 -2.381 RESID 72 (S): CB 63.977 63.977 62.812 1.165 RESID 72 (S): H 8.516 8.516 8.406 0.110 RESID 73 (T): N 119.063 119.063 117.454 1.609 RESID 73 (T): HA 4.045 4.045 4.213 -0.168 RESID 73 (T): C 176.016 176.016 176.698 -0.682 RESID 73 (T): CA 65.705 65.705 66.536 -0.831 RESID 73 (T): CB 68.743 68.743 68.638 0.105 RESID 73 (T): H 8.305 8.305 8.141 0.164 RESID 74 (Y): N 118.707 118.707 121.771 -3.064 RESID 74 (Y): HA 4.274 4.274 4.436 -0.162 RESID 74 (Y): C 177.613 177.613 177.244 0.369 RESID 74 (Y): CA 61.104 61.104 59.558 1.546 RESID 74 (Y): CB 38.117 38.117 38.169 -0.052 RESID 74 (Y): H 7.905 7.905 7.724 0.181 RESID 75 (T): N 114.583 114.583 117.214 -2.631 RESID 75 (T): HA 3.992 3.992 3.787 0.205 RESID 75 (T): C 177.381 177.381 176.143 1.238 RESID 75 (T): CA 66.363 66.363 67.106 -0.743 RESID 75 (T): CB 68.324 68.324 68.427 -0.103 RESID 75 (T): H 8.027 8.027 8.159 -0.132 RESID 76 (D): N 124.495 124.495 121.613 2.882 RESID 76 (D): HA 4.497 4.497 4.273 0.224 RESID 76 (D): C 178.510 178.510 178.010 0.500 RESID 76 (D): CA 57.287 57.287 58.001 -0.714 RESID 76 (D): CB 40.229 40.229 40.655 -0.426 RESID 76 (D): H 8.293 8.293 8.271 0.022 RESID 77 (L): N 121.803 121.803 120.787 1.016 RESID 77 (L): HA 4.003 4.003 3.905 0.098 RESID 77 (L): C 177.976 177.976 177.851 0.125 RESID 77 (L): CA 58.024 58.024 57.784 0.240 RESID 77 (L): CB 41.922 41.922 41.632 0.290 RESID 77 (L): H 8.301 8.301 7.165 1.136 RESID 78 (L): N 119.070 119.070 118.641 0.429 RESID 78 (L): HA 4.037 4.037 3.739 0.298 RESID 78 (L): C 179.095 179.095 178.561 0.534 RESID 78 (L): CA 58.646 58.646 58.072 0.574 RESID 78 (L): CB 41.317 41.317 41.401 -0.084 RESID 78 (L): H 8.380 8.380 7.332 1.048 RESID 79 (S): N 114.297 114.297 115.002 -0.705 RESID 79 (S): HA 4.337 4.337 4.152 0.185 RESID 79 (S): C 176.729 176.729 176.589 0.140 RESID 79 (S): CA 62.031 62.031 62.369 -0.338 RESID 79 (S): CB 62.761 62.761 63.029 -0.268 RESID 79 (S): H 7.976 7.976 7.488 0.488 RESID 80 (V): N 122.776 122.776 123.749 -0.973 RESID 80 (V): HA 3.861 3.861 3.932 -0.071 RESID 80 (V): C 178.463 178.463 177.899 0.564 RESID 80 (V): CA 66.195 66.195 66.349 -0.154 RESID 80 (V): CB 31.912 31.912 31.257 0.655 RESID 80 (V): H 8.126 8.126 8.050 0.076 RESID 81 (I): N 121.312 121.312 119.750 1.562 RESID 81 (I): HA 3.795 3.795 3.661 0.134 RESID 81 (I): C 177.475 177.475 178.105 -0.630 RESID 81 (I): CA 65.125 65.125 64.046 1.079 RESID 81 (I): CB 37.730 37.730 36.099 1.631 RESID 81 (I): H 8.236 8.236 7.929 0.307 RESID 82 (E): N 119.637 119.637 120.159 -0.522 RESID 82 (E): HA 4.159 4.159 3.960 0.199 RESID 82 (E): C 180.592 180.592 179.176 1.416 RESID 82 (E): CA 59.178 59.178 59.521 -0.343 RESID 82 (E): CB 29.267 29.267 29.322 -0.055 RESID 82 (E): H 8.326 8.326 7.683 0.643 RESID 83 (E): N 119.955 119.955 119.115 0.840 RESID 83 (E): HA 4.059 4.059 4.049 0.010 RESID 83 (E): C 179.428 179.428 179.337 0.091 RESID 83 (E): CA 59.590 59.590 58.781 0.809 RESID 83 (E): CB 29.271 29.271 29.546 -0.275 RESID 83 (E): H 8.383 8.383 8.079 0.304 RESID 84 (M): N 118.367 118.367 118.438 -0.071 RESID 84 (M): HA 4.066 4.066 4.107 -0.041 RESID 84 (M): C 179.303 179.303 178.487 0.816 RESID 84 (M): CA 60.047 60.047 59.268 0.779 RESID 84 (M): CB 34.431 34.431 32.682 1.749 RESID 84 (M): H 8.335 8.335 8.124 0.211 RESID 85 (G): N 104.067 104.067 104.500 -0.433 RESID 85 (G): C 176.612 176.612 174.894 1.718 RESID 85 (G): CA 47.543 47.543 46.444 1.099 RESID 85 (G): H 8.219 8.219 7.925 0.294 RESID 86 (K): N 119.651 119.651 120.002 -0.351 RESID 86 (K): HA 4.273 4.273 4.170 0.103 RESID 86 (K): C 177.390 177.390 178.670 -1.280 RESID 86 (K): CA 58.481 58.481 59.154 -0.673 RESID 86 (K): CB 32.594 32.594 32.629 -0.035 RESID 86 (K): H 7.585 7.585 7.333 0.252 RESID 87 (E): N 114.250 114.250 119.135 -4.885 RESID 87 (E): HA 5.185 5.185 4.217 0.968 RESID 87 (E): C 179.381 179.381 178.742 0.639 RESID 87 (E): CA 54.803 54.803 57.694 -2.891 RESID 87 (E): CB 29.632 29.632 28.722 0.910 RESID 87 (E): H 7.710 7.710 7.614 0.096 RESID 88 (I): N 122.587 122.587 121.168 1.419 RESID 88 (I): HA 3.476 3.476 3.641 -0.165 RESID 88 (I): C 175.990 175.990 177.602 -1.612 RESID 88 (I): CA 67.511 67.511 65.251 2.260 RESID 88 (I): CB 37.958 37.958 37.590 0.367 RESID 88 (I): H 7.471 7.471 7.591 -0.120 RESID 89 (R): N 118.954 118.954 120.290 -1.336 RESID 89 (R): HA 4.369 4.369 4.244 0.125 RESID 89 (R): C 176.834 176.834 175.635 1.199 RESID 89 (R): CA 61.389 61.389 61.552 -0.163 RESID 89 (R): CB 26.898 26.898 28.612 -1.714 RESID 89 (R): H 8.983 8.983 7.668 1.315 RESID 90 (P): HA 4.537 4.537 4.365 0.172 RESID 90 (P): C 178.848 178.848 178.207 0.641 RESID 90 (P): CA 65.970 65.970 65.398 0.572 RESID 90 (P): CB 30.262 30.262 31.346 -1.084 RESID 91 (T): N 118.284 118.284 116.630 1.654 RESID 91 (T): HA 4.461 4.461 4.207 0.254 RESID 91 (T): C 176.982 176.982 177.198 -0.216 RESID 91 (T): CA 67.247 67.247 67.075 0.173 RESID 91 (T): CB 69.454 69.454 68.809 0.645 RESID 91 (T): H 7.734 7.734 8.061 -0.327 RESID 92 (Y): N 123.739 123.739 123.123 0.616 RESID 92 (Y): HA 4.844 4.844 4.228 0.616 RESID 92 (Y): C 177.320 177.320 176.093 1.227 RESID 92 (Y): CA 58.808 58.808 60.522 -1.714 RESID 92 (Y): CB 39.201 39.201 38.427 0.774 RESID 92 (Y): H 8.420 8.420 8.369 0.051 RESID 93 (A): N 120.159 120.159 117.958 2.201 RESID 93 (A): HA 4.171 4.171 4.360 -0.189 RESID 93 (A): C 177.685 177.685 177.789 -0.104 RESID 93 (A): CA 51.979 51.979 51.899 0.080 RESID 93 (A): CB 18.511 18.511 19.117 -0.606 RESID 93 (A): H 7.929 7.929 7.534 0.395 RESID 94 (G): N 108.770 108.770 106.971 1.799 RESID 94 (G): C 174.896 174.896 174.998 -0.102 RESID 94 (G): CA 45.882 45.882 45.030 0.852 RESID 94 (G): H 8.311 8.311 7.746 0.565 RESID 95 (S): N 115.316 115.316 118.875 -3.559 RESID 95 (S): HA 4.774 4.774 4.496 0.278 RESID 95 (S): C 175.089 175.089 174.995 0.094 RESID 95 (S): CA 57.083 57.083 57.725 -0.642 RESID 95 (S): CB 62.543 62.543 62.203 0.340 RESID 95 (S): H 8.363 8.363 8.094 0.269 RESID 96 (K): N 134.180 134.180 127.371 6.809 RESID 96 (K): HA 3.984 3.984 4.014 -0.030 RESID 96 (K): C 178.195 178.195 178.182 0.013 RESID 96 (K): CA 59.897 59.897 59.344 0.553 RESID 96 (K): CB 32.947 32.947 31.881 1.066 RESID 96 (K): H 9.099 9.099 8.215 0.884 RESID 97 (S): N 113.650 113.650 116.487 -2.837 RESID 97 (S): HA 4.230 4.230 4.230 0.000 RESID 97 (S): C 177.304 177.304 176.343 0.961 RESID 97 (S): CA 61.152 61.152 61.081 0.071 RESID 97 (S): CB 62.101 62.101 62.073 0.028 RESID 97 (S): H 8.383 8.383 8.388 -0.005 RESID 98 (A): N 126.790 126.790 124.442 2.348 RESID 98 (A): HA 4.027 4.027 4.138 -0.111 RESID 98 (A): C 178.317 178.317 179.579 -1.262 RESID 98 (A): CA 55.307 55.307 54.824 0.483 RESID 98 (A): CB 19.758 19.758 18.122 1.637 RESID 98 (A): H 7.771 7.771 7.462 0.309 RESID 99 (M): N 119.910 119.910 119.069 0.841 RESID 99 (M): HA 3.944 3.944 4.119 -0.175 RESID 99 (M): C 178.584 178.584 178.105 0.479 RESID 99 (M): CA 59.584 59.584 58.939 0.645 RESID 99 (M): H 7.856 7.856 8.096 -0.240 RESID 100 (E): N 118.105 118.105 119.340 -1.235 RESID 100 (E): HA 3.983 3.983 4.070 -0.087 RESID 100 (E): C 180.292 180.292 178.729 1.563 RESID 100 (E): CA 59.434 59.434 59.353 0.081 RESID 100 (E): CB 29.248 29.248 29.207 0.041 RESID 100 (E): H 8.255 8.255 7.973 0.282 RESID 101 (R): N 120.780 120.780 119.523 1.257 RESID 101 (R): HA 4.033 4.033 4.175 -0.142 RESID 101 (R): C 180.619 180.619 178.989 1.630 RESID 101 (R): CA 60.797 60.797 58.706 2.091 RESID 101 (R): CB 30.805 30.805 30.268 0.537 RESID 101 (R): H 7.973 7.973 7.678 0.295 RESID 102 (L): N 125.866 125.866 121.855 4.011 RESID 102 (L): HA 4.143 4.143 4.127 0.016 RESID 102 (L): C 178.209 178.209 178.008 0.201 RESID 102 (L): CA 59.192 59.192 57.746 1.446 RESID 102 (L): CB 41.820 41.820 41.893 -0.073 RESID 102 (L): H 8.781 8.781 8.204 0.577 RESID 103 (K): N 118.426 118.426 119.549 -1.123 RESID 103 (K): HA 3.848 3.848 3.869 -0.021 RESID 103 (K): C 179.666 179.666 179.134 0.532 RESID 103 (K): CA 60.600 60.600 60.615 -0.015 RESID 103 (K): CB 32.731 32.731 32.197 0.534 RESID 103 (K): H 8.573 8.573 8.284 0.289 RESID 104 (R): N 117.936 117.936 118.261 -0.325 RESID 104 (R): HA 4.050 4.050 4.110 -0.060 RESID 104 (R): C 179.190 179.190 179.032 0.158 RESID 104 (R): CA 59.536 59.536 58.897 0.639 RESID 104 (R): CB 30.050 30.050 29.945 0.104 RESID 104 (R): H 8.154 8.154 8.362 -0.208 RESID 105 (G): N 110.339 110.339 108.865 1.474 RESID 105 (G): C 174.974 174.974 175.917 -0.943 RESID 105 (G): CA 47.706 47.706 46.823 0.883 RESID 105 (G): H 8.265 8.265 7.845 0.420 RESID 106 (I): N 122.669 122.669 123.808 -1.139 RESID 106 (I): HA 3.721 3.721 3.857 -0.136 RESID 106 (I): C 177.749 177.749 178.146 -0.397 RESID 106 (I): CA 63.111 63.111 64.013 -0.902 RESID 106 (I): CB 36.286 36.286 38.072 -1.786 RESID 106 (I): H 8.028 8.028 7.969 0.059 RESID 107 (I): N 119.626 119.626 118.943 0.683 RESID 107 (I): HA 3.652 3.652 3.571 0.081 RESID 107 (I): C 179.292 179.292 178.114 1.178 RESID 107 (I): CA 65.307 65.307 65.499 -0.192 RESID 107 (I): CB 38.409 38.409 37.521 0.888 RESID 107 (I): H 7.481 7.481 7.932 -0.451 RESID 108 (H): N 120.644 120.644 119.412 1.232 RESID 108 (H): HA 4.702 4.702 4.324 0.378 RESID 108 (H): C 177.121 177.121 176.957 0.164 RESID 108 (H): CA 57.564 57.564 59.036 -1.472 RESID 108 (H): CB 30.444 30.444 30.649 -0.205 RESID 108 (H): H 8.396 8.396 7.902 0.494 RESID 109 (A): N 121.460 121.460 121.697 -0.237 RESID 109 (A): HA 3.908 3.908 3.974 -0.066 RESID 109 (A): C 178.810 178.810 179.272 -0.462 RESID 109 (A): CA 55.575 55.575 55.029 0.546 RESID 109 (A): CB 17.599 17.599 18.263 -0.664 RESID 109 (A): H 9.416 9.416 8.401 1.015 RESID 110 (R): N 116.845 116.845 119.094 -2.249 RESID 110 (R): HA 3.733 3.733 4.067 -0.334 RESID 110 (R): C 177.800 177.800 178.226 -0.426 RESID 110 (R): CA 60.431 60.431 59.140 1.291 RESID 110 (R): CB 30.890 30.890 30.256 0.634 RESID 110 (R): H 8.579 8.579 8.465 0.114 RESID 111 (A): N 120.689 120.689 122.584 -1.895 RESID 111 (A): HA 4.160 4.160 4.134 0.026 RESID 111 (A): C 181.315 181.315 179.335 1.980 RESID 111 (A): CA 55.413 55.413 55.067 0.346 RESID 111 (A): CB 18.066 18.066 18.516 -0.450 RESID 111 (A): H 7.808 7.808 7.528 0.280 RESID 112 (L): N 119.511 119.511 118.182 1.329 RESID 112 (L): C 179.788 179.788 179.345 0.443 RESID 112 (L): CA 57.997 57.997 57.318 0.679 RESID 112 (L): CB 42.873 42.873 41.859 1.014 RESID 112 (L): H 8.308 8.308 7.637 0.671 RESID 113 (V): N 119.879 119.879 119.356 0.523 RESID 113 (V): HA 3.554 3.554 3.672 -0.118 RESID 113 (V): C 178.238 178.238 177.500 0.738 RESID 113 (V): CA 67.641 67.641 66.759 0.882 RESID 113 (V): CB 31.376 31.376 31.666 -0.290 RESID 113 (V): H 8.502 8.502 8.175 0.327 RESID 114 (R): N 118.928 118.928 119.214 -0.286 RESID 114 (R): HA 3.989 3.989 4.079 -0.090 RESID 114 (R): C 179.368 179.368 178.706 0.662 RESID 114 (R): CA 60.207 60.207 59.342 0.865 RESID 114 (R): CB 28.572 28.572 29.665 -1.093 RESID 114 (R): H 8.335 8.335 8.076 0.259 RESID 115 (E): N 120.444 120.444 119.576 0.868 RESID 115 (E): HA 4.208 4.208 4.177 0.031 RESID 115 (E): C 178.931 178.931 178.403 0.528 RESID 115 (E): CA 59.283 59.283 58.732 0.551 RESID 115 (E): CB 29.101 29.101 29.129 -0.028 RESID 115 (E): H 7.971 7.971 8.239 -0.268 RESID 116 (C): N 118.789 118.789 119.565 -0.776 RESID 116 (C): HA 4.107 4.107 4.127 -0.020 RESID 116 (C): C 177.264 177.264 176.665 0.599 RESID 116 (C): CA 62.959 62.959 61.655 1.304 RESID 116 (C): CB 26.607 26.607 26.863 -0.256 RESID 116 (C): H 7.989 7.989 7.615 0.374 RESID 117 (L): N 120.670 120.670 120.496 0.174 RESID 117 (L): HA 3.948 3.948 3.843 0.105 RESID 117 (L): C 178.291 178.291 178.663 -0.372 RESID 117 (L): CA 57.269 57.269 57.750 -0.481 RESID 117 (L): CB 42.233 42.233 41.460 0.773 RESID 117 (L): H 8.028 8.028 8.381 -0.353 RESID 118 (A): N 122.520 122.520 120.202 2.318 RESID 118 (A): HA 4.204 4.204 4.263 -0.059 RESID 118 (A): C 179.805 179.805 179.277 0.528 RESID 118 (A): CA 54.409 54.409 54.732 -0.323 RESID 118 (A): CB 18.370 18.370 18.444 -0.074 RESID 118 (A): H 8.000 8.000 7.892 0.108 RESID 119 (E): N 118.901 118.901 115.911 2.990 RESID 119 (E): HA 4.184 4.184 4.168 0.016 RESID 119 (E): C 178.082 178.082 178.427 -0.345 RESID 119 (E): CA 58.452 58.452 58.322 0.130 RESID 119 (E): CB 29.666 29.666 29.683 -0.017 RESID 119 (E): H 8.094 8.094 7.810 0.284 RESID 120 (T): N 113.828 113.828 116.334 -2.506 RESID 120 (T): HA 4.251 4.251 3.990 0.261 RESID 120 (T): C 176.051 176.051 175.273 0.778 RESID 120 (T): CA 64.664 64.664 66.753 -2.089 RESID 120 (T): CB 69.543 69.543 68.719 0.825 RESID 120 (T): H 7.976 7.976 8.187 -0.211 RESID 121 (E): N 121.927 121.927 119.751 2.176 RESID 121 (E): HA 4.244 4.244 4.033 0.211 RESID 121 (E): C 177.730 177.730 178.894 -1.164 RESID 121 (E): CA 57.924 57.924 58.683 -0.759 RESID 121 (E): CB 29.902 29.902 29.300 0.602 RESID 121 (E): H 8.073 8.073 8.018 0.055 RESID 122 (R): N 120.226 120.226 118.330 1.896 RESID 122 (R): HA 4.254 4.254 4.266 -0.012 RESID 122 (R): C 177.289 177.289 177.740 -0.451 RESID 122 (R): CA 57.711 57.711 58.166 -0.455 RESID 122 (R): CB 30.822 30.822 30.705 0.117 RESID 122 (R): H 8.081 8.081 7.472 0.609 RESID 123 (N): N 118.062 118.062 116.598 1.464 RESID 123 (N): HA 4.742 4.742 4.917 -0.175 RESID 123 (N): C 175.035 175.035 175.162 -0.127 RESID 123 (N): CA 53.720 53.720 52.678 1.042 RESID 123 (N): CB 39.042 39.042 38.578 0.464 RESID 123 (N): H 8.229 8.229 8.183 0.046 RESID 124 (A): N 123.469 123.469 123.393 0.076 RESID 124 (A): HA 4.392 4.392 4.153 0.239 RESID 124 (A): C 177.587 177.587 177.893 -0.306 RESID 124 (A): CA 52.779 52.779 54.129 -1.350 RESID 124 (A): CB 19.365 19.365 19.163 0.202 RESID 124 (A): H 7.989 7.989 7.675 0.314 RESID 125 (R): N 120.186 120.186 119.681 0.505 RESID 125 (R): HA 4.486 4.486 4.636 -0.150 RESID 125 (R): C 175.804 175.804 175.830 -0.026 RESID 125 (R): CA 56.252 56.252 55.425 0.827 RESID 125 (R): CB 30.858 30.858 30.541 0.317 RESID 125 (R): H 8.200 8.200 8.200 -0.000 N HA C CA CB H RESID 60 (M): -0.210 0.298 0.615 -0.647 ----- 0.435 RESID 61 (A): -4.571 -0.225 1.534 0.773 -0.012 -0.108 RESID 62 (M): 1.073 -0.670 1.722 0.822 ----- 0.139 RESID 63 (K): 3.063 -0.139 -0.049 -0.787 -1.299 -0.209 RESID 64 (P): ----- 0.111 ----- -0.278 -0.519 ----- RESID 65 (P): ----- 0.133 0.917 0.555 1.224 ----- RESID 66 (G): -3.092 ----- 0.048 0.753 ----- 0.525 RESID 67 (A): -2.491 0.122 -0.019 0.700 -0.301 0.614 RESID 68 (Q): -3.264 0.267 0.049 -2.065 0.713 -0.122 RESID 69 (G): 4.704 ----- -1.177 0.682 ----- 0.604 RESID 70 (S): -0.156 0.233 -1.757 -1.635 0.786 0.239 RESID 71 (Q): 2.692 0.069 -0.788 0.737 0.837 -0.044 RESID 72 (S): 1.181 0.297 -1.155 -2.381 1.165 0.110 RESID 73 (T): 1.609 -0.168 -0.682 -0.831 0.105 0.164 RESID 74 (Y): -3.064 -0.162 0.369 1.546 -0.052 0.181 RESID 75 (T): -2.631 0.205 1.238 -0.743 -0.103 -0.132 RESID 76 (D): 2.882 0.224 0.500 -0.714 -0.426 0.022 RESID 77 (L): 1.016 0.098 0.125 0.240 0.290 1.136 RESID 78 (L): 0.429 0.298 0.534 0.574 -0.084 1.048 RESID 79 (S): -0.705 0.185 0.140 -0.338 -0.268 0.488 RESID 80 (V): -0.973 -0.071 0.564 -0.154 0.655 0.076 RESID 81 (I): 1.562 0.134 -0.630 1.079 1.631 0.307 RESID 82 (E): -0.522 0.199 1.416 -0.343 -0.055 0.643 RESID 83 (E): 0.840 0.010 0.091 0.809 -0.275 0.304 RESID 84 (M): -0.071 -0.041 0.816 0.779 1.749 0.211 RESID 85 (G): -0.433 ----- 1.718 1.099 ----- 0.294 RESID 86 (K): -0.351 0.103 -1.280 -0.673 -0.035 0.252 RESID 87 (E): -4.885 0.968 0.639 -2.891 0.910 0.096 RESID 88 (I): 1.419 -0.165 -1.612 2.260 0.367 -0.120 RESID 89 (R): -1.336 0.125 1.199 -0.163 -1.714 1.315 RESID 90 (P): ----- 0.172 0.641 0.572 -1.084 ----- RESID 91 (T): 1.654 0.254 -0.216 0.173 0.645 -0.327 RESID 92 (Y): 0.616 0.616 1.227 -1.714 0.774 0.051 RESID 93 (A): 2.201 -0.189 -0.104 0.080 -0.606 0.395 RESID 94 (G): 1.799 ----- -0.102 0.852 ----- 0.565 RESID 95 (S): -3.559 0.278 0.094 -0.642 0.340 0.269 RESID 96 (K): 6.809 -0.030 0.013 0.553 1.066 0.884 RESID 97 (S): -2.837 0.000 0.961 0.071 0.028 -0.005 RESID 98 (A): 2.348 -0.111 -1.262 0.483 1.637 0.309 RESID 99 (M): 0.841 -0.175 0.479 0.645 ----- -0.240 RESID 100 (E): -1.235 -0.087 1.563 0.081 0.041 0.282 RESID 101 (R): 1.257 -0.142 1.630 2.091 0.537 0.295 RESID 102 (L): 4.011 0.016 0.201 1.446 -0.073 0.577 RESID 103 (K): -1.123 -0.021 0.532 -0.015 0.534 0.289 RESID 104 (R): -0.325 -0.060 0.158 0.639 0.104 -0.208 RESID 105 (G): 1.474 ----- -0.943 0.883 ----- 0.420 RESID 106 (I): -1.139 -0.136 -0.397 -0.902 -1.786 0.059 RESID 107 (I): 0.683 0.081 1.178 -0.192 0.888 -0.451 RESID 108 (H): 1.232 0.378 0.164 -1.472 -0.205 0.494 RESID 109 (A): -0.237 -0.066 -0.462 0.546 -0.664 1.015 RESID 110 (R): -2.249 -0.334 -0.426 1.291 0.634 0.114 RESID 111 (A): -1.895 0.026 1.980 0.346 -0.450 0.280 RESID 112 (L): 1.329 ----- 0.443 0.679 1.014 0.671 RESID 113 (V): 0.523 -0.118 0.738 0.882 -0.290 0.327 RESID 114 (R): -0.286 -0.090 0.662 0.865 -1.093 0.259 RESID 115 (E): 0.868 0.031 0.528 0.551 -0.028 -0.268 RESID 116 (C): -0.776 -0.020 0.599 1.304 -0.256 0.374 RESID 117 (L): 0.174 0.105 -0.372 -0.481 0.773 -0.353 RESID 118 (A): 2.318 -0.059 0.528 -0.323 -0.074 0.108 RESID 119 (E): 2.990 0.016 -0.345 0.130 -0.017 0.284 RESID 120 (T): -2.506 0.261 0.778 -2.089 0.825 -0.211 RESID 121 (E): 2.176 0.211 -1.164 -0.759 0.602 0.055 RESID 122 (R): 1.896 -0.012 -0.451 -0.455 0.117 0.609 RESID 123 (N): 1.464 -0.175 -0.127 1.042 0.464 0.046 RESID 124 (A): 0.076 0.239 -0.306 -1.350 0.202 0.314 RESID 125 (R): 0.505 -0.150 -0.026 0.827 0.317 -0.000 DATA CS_STAT_INFO N RMS: 2.197 ppm Count: 63 Average Difference: -0.235 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 61 Average Difference: -0.050 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.868 ppm Count: 66 Average Difference: -0.203 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 67 Average Difference: -0.097 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 59 Average Difference: -0.162 +/- 0.750 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 63 Average Difference: -0.250 +/- 0.364 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.730 0.007 RESID 59 (H): C 174.845 174.845 173.909 0.936 RESID 59 (H): CA 56.432 56.432 56.521 -0.089 RESID 59 (H): CB 30.554 30.554 29.067 1.487 RESID 60 (M): N 121.666 121.666 122.745 -1.079 RESID 60 (M): HA 4.462 4.462 4.489 -0.027 RESID 60 (M): C 175.495 175.495 175.339 0.156 RESID 60 (M): CA 55.475 55.475 54.081 1.395 RESID 60 (M): H 8.324 8.324 7.789 0.535 RESID 61 (A): N 125.934 125.934 125.314 0.620 RESID 61 (A): HA 4.347 4.347 4.367 -0.020 RESID 61 (A): C 177.394 177.394 177.173 0.221 RESID 61 (A): CA 52.572 52.572 51.959 0.613 RESID 61 (A): CB 19.475 19.475 17.373 2.102 RESID 61 (A): H 8.438 8.438 8.399 0.039 RESID 62 (M): N 120.125 120.125 119.691 0.434 RESID 62 (M): HA 4.489 4.489 4.360 0.129 RESID 62 (M): C 175.850 175.850 175.811 0.039 RESID 62 (M): CA 55.350 55.350 56.217 -0.867 RESID 62 (M): H 8.369 8.369 7.896 0.473 RESID 63 (K): N 124.280 124.280 124.768 -0.488 RESID 63 (K): HA 4.645 4.645 4.647 -0.002 RESID 63 (K): C 173.722 173.722 173.740 -0.018 RESID 63 (K): CA 54.242 54.242 55.485 -1.243 RESID 63 (K): CB 32.640 32.640 33.497 -0.857 RESID 63 (K): H 8.390 8.390 8.419 -0.029 RESID 64 (P): HA 4.743 4.743 4.764 -0.021 RESID 64 (P): CA 61.556 61.556 61.660 -0.104 RESID 64 (P): CB 30.947 30.947 32.139 -1.192 RESID 65 (P): HA 4.463 4.463 4.342 0.121 RESID 65 (P): C 177.677 177.677 178.011 -0.334 RESID 65 (P): CA 63.478 63.478 63.776 -0.298 RESID 65 (P): CB 32.089 32.089 31.984 0.105 RESID 66 (G): N 109.177 109.177 108.198 0.979 RESID 66 (G): C 173.968 173.968 173.691 0.277 RESID 66 (G): CA 45.248 45.248 44.508 0.740 RESID 66 (G): H 8.501 8.501 8.292 0.209 RESID 67 (A): N 123.867 123.867 124.348 -0.481 RESID 67 (A): HA 4.388 4.388 4.560 -0.172 RESID 67 (A): C 177.984 177.984 176.753 1.231 RESID 67 (A): CA 52.558 52.558 51.653 0.905 RESID 67 (A): CB 19.392 19.392 19.312 0.080 RESID 67 (A): H 8.224 8.224 7.691 0.533 RESID 68 (Q): N 119.754 119.754 120.918 -1.164 RESID 68 (Q): HA 4.389 4.389 4.319 0.070 RESID 68 (Q): C 176.666 176.666 175.439 1.227 RESID 68 (Q): CA 56.258 56.258 55.934 0.324 RESID 68 (Q): CB 29.511 29.511 27.843 1.668 RESID 68 (Q): H 8.540 8.540 8.114 0.426 RESID 69 (G): N 110.258 110.258 113.644 -3.386 RESID 69 (G): C 174.333 174.333 172.924 1.409 RESID 69 (G): CA 45.516 45.516 44.516 1.000 RESID 69 (G): H 8.516 8.516 8.405 0.110 RESID 70 (S): N 116.141 116.141 116.969 -0.828 RESID 70 (S): HA 4.504 4.504 4.785 -0.281 RESID 70 (S): C 174.792 174.792 175.919 -1.127 RESID 70 (S): CA 58.792 58.792 56.717 2.075 RESID 70 (S): CB 64.011 64.011 64.526 -0.515 RESID 70 (S): H 8.387 8.387 7.939 0.448 RESID 71 (Q): N 122.245 122.245 121.048 1.197 RESID 71 (Q): HA 4.404 4.404 4.271 0.133 RESID 71 (Q): C 176.805 176.805 177.631 -0.826 RESID 71 (Q): CA 57.233 57.233 58.407 -1.175 RESID 71 (Q): CB 29.111 29.111 28.192 0.919 RESID 71 (Q): H 8.639 8.639 8.818 -0.179 RESID 72 (S): N 116.778 116.778 114.388 2.390 RESID 72 (S): HA 4.536 4.536 4.173 0.363 RESID 72 (S): C 175.305 175.305 175.905 -0.600 RESID 72 (S): CA 59.356 59.356 61.434 -2.078 RESID 72 (S): CB 63.977 63.977 62.371 1.606 RESID 72 (S): H 8.516 8.516 8.552 -0.036 RESID 73 (T): N 119.063 119.063 114.855 4.208 RESID 73 (T): HA 4.045 4.045 4.237 -0.192 RESID 73 (T): C 176.016 176.016 176.733 -0.717 RESID 73 (T): CA 65.705 65.705 64.666 1.039 RESID 73 (T): CB 68.743 68.743 69.279 -0.536 RESID 73 (T): H 8.305 8.305 7.490 0.815 RESID 74 (Y): N 118.707 118.707 122.109 -3.402 RESID 74 (Y): HA 4.274 4.274 4.525 -0.251 RESID 74 (Y): C 177.613 177.613 177.362 0.251 RESID 74 (Y): CA 61.104 61.104 59.356 1.748 RESID 74 (Y): CB 38.117 38.117 38.453 -0.336 RESID 74 (Y): H 7.905 7.905 7.952 -0.047 RESID 75 (T): N 114.583 114.583 116.163 -1.580 RESID 75 (T): HA 3.992 3.992 3.813 0.179 RESID 75 (T): C 177.381 177.381 175.739 1.642 RESID 75 (T): CA 66.363 66.363 66.368 -0.005 RESID 75 (T): CB 68.324 68.324 67.836 0.488 RESID 75 (T): H 8.027 8.027 8.196 -0.169 RESID 76 (D): N 124.495 124.495 122.431 2.064 RESID 76 (D): HA 4.497 4.497 4.297 0.200 RESID 76 (D): C 178.510 178.510 177.704 0.806 RESID 76 (D): CA 57.287 57.287 57.342 -0.055 RESID 76 (D): CB 40.229 40.229 40.865 -0.636 RESID 76 (D): H 8.293 8.293 7.629 0.664 RESID 77 (L): N 121.803 121.803 120.499 1.304 RESID 77 (L): HA 4.003 4.003 3.914 0.089 RESID 77 (L): C 177.976 177.976 177.461 0.515 RESID 77 (L): CA 58.024 58.024 57.630 0.394 RESID 77 (L): CB 41.922 41.922 41.581 0.341 RESID 77 (L): H 8.301 8.301 7.359 0.942 RESID 78 (L): N 119.070 119.070 118.877 0.193 RESID 78 (L): HA 4.037 4.037 3.795 0.242 RESID 78 (L): C 179.095 179.095 178.099 0.996 RESID 78 (L): CA 58.646 58.646 58.079 0.567 RESID 78 (L): CB 41.317 41.317 41.460 -0.143 RESID 78 (L): H 8.380 8.380 7.374 1.006 RESID 79 (S): N 114.297 114.297 114.983 -0.686 RESID 79 (S): HA 4.337 4.337 4.066 0.271 RESID 79 (S): C 176.729 176.729 176.374 0.355 RESID 79 (S): CA 62.031 62.031 62.282 -0.252 RESID 79 (S): CB 62.761 62.761 62.727 0.034 RESID 79 (S): H 7.976 7.976 7.486 0.490 RESID 80 (V): N 122.776 122.776 121.633 1.143 RESID 80 (V): HA 3.861 3.861 3.507 0.354 RESID 80 (V): C 178.463 178.463 177.763 0.700 RESID 80 (V): CA 66.195 66.195 66.125 0.070 RESID 80 (V): CB 31.912 31.912 30.538 1.374 RESID 80 (V): H 8.126 8.126 7.459 0.667 RESID 81 (I): N 121.312 121.312 119.155 2.157 RESID 81 (I): HA 3.795 3.795 3.680 0.115 RESID 81 (I): C 177.475 177.475 178.259 -0.784 RESID 81 (I): CA 65.125 65.125 63.928 1.197 RESID 81 (I): CB 37.730 37.730 36.217 1.513 RESID 81 (I): H 8.236 8.236 8.115 0.121 RESID 82 (E): N 119.637 119.637 120.043 -0.406 RESID 82 (E): HA 4.159 4.159 3.940 0.219 RESID 82 (E): C 180.592 180.592 179.085 1.507 RESID 82 (E): CA 59.178 59.178 59.541 -0.362 RESID 82 (E): CB 29.267 29.267 29.519 -0.252 RESID 82 (E): H 8.326 8.326 7.625 0.701 RESID 83 (E): N 119.955 119.955 119.101 0.854 RESID 83 (E): HA 4.059 4.059 4.004 0.055 RESID 83 (E): C 179.428 179.428 179.210 0.218 RESID 83 (E): CA 59.590 59.590 59.088 0.502 RESID 83 (E): CB 29.271 29.271 29.232 0.039 RESID 83 (E): H 8.383 8.383 8.095 0.288 RESID 84 (M): N 118.367 118.367 118.236 0.131 RESID 84 (M): HA 4.066 4.066 4.133 -0.067 RESID 84 (M): C 179.303 179.303 178.701 0.602 RESID 84 (M): CA 60.047 60.047 59.111 0.936 RESID 84 (M): CB 34.431 34.431 32.559 1.873 RESID 84 (M): H 8.335 8.335 7.902 0.433 RESID 85 (G): N 104.067 104.067 104.691 -0.624 RESID 85 (G): C 176.612 176.612 175.053 1.559 RESID 85 (G): CA 47.543 47.543 46.498 1.045 RESID 85 (G): H 8.219 8.219 8.108 0.111 RESID 86 (K): N 119.651 119.651 120.634 -0.983 RESID 86 (K): HA 4.273 4.273 4.191 0.082 RESID 86 (K): C 177.390 177.390 178.263 -0.873 RESID 86 (K): CA 58.481 58.481 59.401 -0.920 RESID 86 (K): CB 32.594 32.594 32.857 -0.263 RESID 86 (K): H 7.585 7.585 7.460 0.125 RESID 87 (E): N 114.250 114.250 119.307 -5.057 RESID 87 (E): HA 5.185 5.185 4.245 0.940 RESID 87 (E): C 179.381 179.381 178.184 1.197 RESID 87 (E): CA 54.803 54.803 57.393 -2.590 RESID 87 (E): CB 29.632 29.632 29.101 0.531 RESID 87 (E): H 7.710 7.710 7.587 0.123 RESID 88 (I): N 122.587 122.587 120.561 2.026 RESID 88 (I): HA 3.476 3.476 3.761 -0.285 RESID 88 (I): C 175.990 175.990 177.581 -1.591 RESID 88 (I): CA 67.511 67.511 64.778 2.732 RESID 88 (I): CB 37.958 37.958 37.440 0.519 RESID 88 (I): H 7.471 7.471 7.653 -0.182 RESID 89 (R): N 118.954 118.954 121.352 -2.398 RESID 89 (R): HA 4.369 4.369 4.306 0.063 RESID 89 (R): C 176.834 176.834 175.190 1.644 RESID 89 (R): CA 61.389 61.389 60.342 1.048 RESID 89 (R): CB 26.898 26.898 27.823 -0.925 RESID 89 (R): H 8.983 8.983 7.621 1.362 RESID 90 (P): HA 4.537 4.537 4.322 0.215 RESID 90 (P): C 178.848 178.848 178.322 0.526 RESID 90 (P): CA 65.970 65.970 65.668 0.302 RESID 90 (P): CB 30.262 30.262 31.252 -0.990 RESID 91 (T): N 118.284 118.284 115.601 2.683 RESID 91 (T): HA 4.461 4.461 4.256 0.205 RESID 91 (T): C 176.982 176.982 177.030 -0.048 RESID 91 (T): CA 67.247 67.247 67.164 0.083 RESID 91 (T): CB 69.454 69.454 68.709 0.745 RESID 91 (T): H 7.734 7.734 7.623 0.111 RESID 92 (Y): N 123.739 123.739 122.726 1.013 RESID 92 (Y): HA 4.844 4.844 4.265 0.579 RESID 92 (Y): C 177.320 177.320 175.895 1.425 RESID 92 (Y): CA 58.808 58.808 60.366 -1.558 RESID 92 (Y): CB 39.201 39.201 38.456 0.745 RESID 92 (Y): H 8.420 8.420 8.139 0.281 RESID 93 (A): N 120.159 120.159 118.127 2.032 RESID 93 (A): HA 4.171 4.171 4.276 -0.105 RESID 93 (A): C 177.685 177.685 177.900 -0.215 RESID 93 (A): CA 51.979 51.979 52.212 -0.233 RESID 93 (A): CB 18.511 18.511 19.134 -0.623 RESID 93 (A): H 7.929 7.929 7.583 0.346 RESID 94 (G): N 108.770 108.770 106.216 2.554 RESID 94 (G): C 174.896 174.896 174.963 -0.067 RESID 94 (G): CA 45.882 45.882 45.079 0.803 RESID 94 (G): H 8.311 8.311 7.702 0.609 RESID 95 (S): N 115.316 115.316 119.695 -4.379 RESID 95 (S): HA 4.774 4.774 4.510 0.264 RESID 95 (S): C 175.089 175.089 175.089 0.000 RESID 95 (S): CA 57.083 57.083 57.887 -0.804 RESID 95 (S): CB 62.543 62.543 62.554 -0.011 RESID 95 (S): H 8.363 8.363 7.957 0.406 RESID 96 (K): N 134.180 134.180 127.760 6.420 RESID 96 (K): HA 3.984 3.984 3.957 0.027 RESID 96 (K): C 178.195 178.195 178.275 -0.080 RESID 96 (K): CA 59.897 59.897 59.497 0.400 RESID 96 (K): CB 32.947 32.947 31.600 1.347 RESID 96 (K): H 9.099 9.099 8.221 0.878 RESID 97 (S): N 113.650 113.650 115.005 -1.355 RESID 97 (S): HA 4.230 4.230 4.447 -0.217 RESID 97 (S): C 177.304 177.304 176.460 0.844 RESID 97 (S): CA 61.152 61.152 60.768 0.384 RESID 97 (S): CB 62.101 62.101 62.902 -0.801 RESID 97 (S): H 8.383 8.383 8.487 -0.104 RESID 98 (A): N 126.790 126.790 124.005 2.785 RESID 98 (A): HA 4.027 4.027 4.079 -0.052 RESID 98 (A): C 178.317 178.317 179.196 -0.879 RESID 98 (A): CA 55.307 55.307 54.385 0.923 RESID 98 (A): CB 19.758 19.758 18.470 1.288 RESID 98 (A): H 7.771 7.771 8.099 -0.328 RESID 99 (M): N 119.910 119.910 119.892 0.018 RESID 99 (M): HA 3.944 3.944 4.127 -0.183 RESID 99 (M): C 178.584 178.584 177.888 0.696 RESID 99 (M): CA 59.584 59.584 58.856 0.728 RESID 99 (M): H 7.856 7.856 7.852 0.004 RESID 100 (E): N 118.105 118.105 118.026 0.079 RESID 100 (E): HA 3.983 3.983 3.970 0.013 RESID 100 (E): C 180.292 180.292 178.908 1.384 RESID 100 (E): CA 59.434 59.434 59.206 0.228 RESID 100 (E): CB 29.248 29.248 28.957 0.291 RESID 100 (E): H 8.255 8.255 8.381 -0.126 RESID 101 (R): N 120.780 120.780 120.811 -0.031 RESID 101 (R): HA 4.033 4.033 4.135 -0.102 RESID 101 (R): C 180.619 180.619 178.465 2.154 RESID 101 (R): CA 60.797 60.797 58.142 2.655 RESID 101 (R): CB 30.805 30.805 29.713 1.092 RESID 101 (R): H 7.973 7.973 7.578 0.395 RESID 102 (L): N 125.866 125.866 120.726 5.140 RESID 102 (L): HA 4.143 4.143 4.108 0.035 RESID 102 (L): C 178.209 178.209 178.499 -0.290 RESID 102 (L): CA 59.192 59.192 58.003 1.189 RESID 102 (L): CB 41.820 41.820 41.838 -0.018 RESID 102 (L): H 8.781 8.781 8.047 0.734 RESID 103 (K): N 118.426 118.426 118.035 0.391 RESID 103 (K): HA 3.848 3.848 3.959 -0.111 RESID 103 (K): C 179.666 179.666 179.177 0.489 RESID 103 (K): CA 60.600 60.600 58.968 1.632 RESID 103 (K): CB 32.731 32.731 31.766 0.965 RESID 103 (K): H 8.573 8.573 8.336 0.237 RESID 104 (R): N 117.936 117.936 120.129 -2.193 RESID 104 (R): HA 4.050 4.050 4.071 -0.021 RESID 104 (R): C 179.190 179.190 178.479 0.711 RESID 104 (R): CA 59.536 59.536 58.987 0.549 RESID 104 (R): CB 30.050 30.050 29.992 0.057 RESID 104 (R): H 8.154 8.154 7.895 0.259 RESID 105 (G): N 110.339 110.339 107.441 2.898 RESID 105 (G): C 174.974 174.974 176.088 -1.114 RESID 105 (G): CA 47.706 47.706 47.270 0.436 RESID 105 (G): H 8.265 8.265 8.223 0.042 RESID 106 (I): N 122.669 122.669 122.547 0.122 RESID 106 (I): HA 3.721 3.721 3.905 -0.184 RESID 106 (I): C 177.749 177.749 178.052 -0.303 RESID 106 (I): CA 63.111 63.111 63.500 -0.389 RESID 106 (I): CB 36.286 36.286 38.032 -1.746 RESID 106 (I): H 8.028 8.028 7.511 0.517 RESID 107 (I): N 119.626 119.626 120.494 -0.868 RESID 107 (I): HA 3.652 3.652 3.611 0.041 RESID 107 (I): C 179.292 179.292 177.986 1.306 RESID 107 (I): CA 65.307 65.307 65.140 0.167 RESID 107 (I): CB 38.409 38.409 37.482 0.927 RESID 107 (I): H 7.481 7.481 7.561 -0.080 RESID 108 (H): N 120.644 120.644 119.276 1.368 RESID 108 (H): HA 4.702 4.702 4.248 0.454 RESID 108 (H): C 177.121 177.121 177.111 0.010 RESID 108 (H): CA 57.564 57.564 59.277 -1.713 RESID 108 (H): CB 30.444 30.444 30.625 -0.181 RESID 108 (H): H 8.396 8.396 8.098 0.298 RESID 109 (A): N 121.460 121.460 121.365 0.095 RESID 109 (A): HA 3.908 3.908 3.927 -0.019 RESID 109 (A): C 178.810 178.810 179.263 -0.453 RESID 109 (A): CA 55.575 55.575 55.422 0.153 RESID 109 (A): CB 17.599 17.599 18.393 -0.794 RESID 109 (A): H 9.416 9.416 8.351 1.065 RESID 110 (R): N 116.845 116.845 118.974 -2.129 RESID 110 (R): HA 3.733 3.733 4.108 -0.375 RESID 110 (R): C 177.800 177.800 178.055 -0.255 RESID 110 (R): CA 60.431 60.431 59.111 1.320 RESID 110 (R): CB 30.890 30.890 30.320 0.570 RESID 110 (R): H 8.579 8.579 8.345 0.234 RESID 111 (A): N 120.689 120.689 122.414 -1.725 RESID 111 (A): HA 4.160 4.160 4.152 0.008 RESID 111 (A): C 181.315 181.315 180.119 1.196 RESID 111 (A): CA 55.413 55.413 54.841 0.572 RESID 111 (A): CB 18.066 18.066 18.074 -0.008 RESID 111 (A): H 7.808 7.808 7.670 0.138 RESID 112 (L): N 119.511 119.511 119.388 0.123 RESID 112 (L): C 179.788 179.788 179.111 0.677 RESID 112 (L): CA 57.997 57.997 57.865 0.132 RESID 112 (L): CB 42.873 42.873 41.807 1.065 RESID 112 (L): H 8.308 8.308 7.722 0.586 RESID 113 (V): N 119.879 119.879 118.341 1.538 RESID 113 (V): HA 3.554 3.554 3.722 -0.168 RESID 113 (V): C 178.238 178.238 178.269 -0.031 RESID 113 (V): CA 67.641 67.641 66.293 1.348 RESID 113 (V): CB 31.376 31.376 31.087 0.289 RESID 113 (V): H 8.502 8.502 7.809 0.693 RESID 114 (R): N 118.928 118.928 119.026 -0.098 RESID 114 (R): HA 3.989 3.989 4.059 -0.070 RESID 114 (R): C 179.368 179.368 178.318 1.050 RESID 114 (R): CA 60.207 60.207 58.903 1.304 RESID 114 (R): CB 28.572 28.572 29.243 -0.671 RESID 114 (R): H 8.335 8.335 8.131 0.204 RESID 115 (E): N 120.444 120.444 118.859 1.585 RESID 115 (E): HA 4.208 4.208 4.225 -0.017 RESID 115 (E): C 178.931 178.931 178.696 0.235 RESID 115 (E): CA 59.283 59.283 58.654 0.629 RESID 115 (E): CB 29.101 29.101 29.680 -0.579 RESID 115 (E): H 7.971 7.971 7.752 0.219 RESID 116 (C): N 118.789 118.789 118.475 0.314 RESID 116 (C): HA 4.107 4.107 4.581 -0.474 RESID 116 (C): C 177.264 177.264 176.778 0.486 RESID 116 (C): CA 62.959 62.959 61.536 1.423 RESID 116 (C): CB 26.607 26.607 26.883 -0.276 RESID 116 (C): H 7.989 7.989 8.066 -0.077 RESID 117 (L): N 120.670 120.670 120.746 -0.076 RESID 117 (L): HA 3.948 3.948 3.846 0.102 RESID 117 (L): C 178.291 178.291 178.489 -0.198 RESID 117 (L): CA 57.269 57.269 57.937 -0.668 RESID 117 (L): CB 42.233 42.233 41.288 0.945 RESID 117 (L): H 8.028 8.028 8.304 -0.276 RESID 118 (A): N 122.520 122.520 121.589 0.931 RESID 118 (A): HA 4.204 4.204 4.330 -0.126 RESID 118 (A): C 179.805 179.805 179.541 0.264 RESID 118 (A): CA 54.409 54.409 54.688 -0.279 RESID 118 (A): CB 18.370 18.370 18.518 -0.148 RESID 118 (A): H 8.000 8.000 7.466 0.534 RESID 119 (E): N 118.901 118.901 117.165 1.736 RESID 119 (E): HA 4.184 4.184 4.038 0.146 RESID 119 (E): C 178.082 178.082 178.934 -0.852 RESID 119 (E): CA 58.452 58.452 59.127 -0.675 RESID 119 (E): CB 29.666 29.666 29.103 0.563 RESID 119 (E): H 8.094 8.094 8.185 -0.091 RESID 120 (T): N 113.828 113.828 115.260 -1.432 RESID 120 (T): HA 4.251 4.251 4.310 -0.059 RESID 120 (T): C 176.051 176.051 174.937 1.114 RESID 120 (T): CA 64.664 64.664 65.860 -1.196 RESID 120 (T): CB 69.543 69.543 69.084 0.459 RESID 120 (T): H 7.976 7.976 7.884 0.092 RESID 121 (E): N 121.927 121.927 119.691 2.236 RESID 121 (E): HA 4.244 4.244 4.176 0.068 RESID 121 (E): C 177.730 177.730 178.491 -0.761 RESID 121 (E): CA 57.924 57.924 57.937 -0.013 RESID 121 (E): CB 29.902 29.902 29.759 0.144 RESID 121 (E): H 8.073 8.073 7.871 0.202 RESID 122 (R): N 120.226 120.226 118.168 2.058 RESID 122 (R): HA 4.254 4.254 4.244 0.010 RESID 122 (R): C 177.289 177.289 177.017 0.272 RESID 122 (R): CA 57.711 57.711 57.701 0.010 RESID 122 (R): CB 30.822 30.822 30.995 -0.173 RESID 122 (R): H 8.081 8.081 7.887 0.194 RESID 123 (N): N 118.062 118.062 119.373 -1.311 RESID 123 (N): HA 4.742 4.742 4.854 -0.112 RESID 123 (N): C 175.035 175.035 173.060 1.975 RESID 123 (N): CA 53.720 53.720 52.667 1.053 RESID 123 (N): CB 39.042 39.042 39.449 -0.407 RESID 123 (N): H 8.229 8.229 7.842 0.387 RESID 124 (A): N 123.469 123.469 124.321 -0.852 RESID 124 (A): HA 4.392 4.392 4.582 -0.190 RESID 124 (A): C 177.587 177.587 176.971 0.616 RESID 124 (A): CA 52.779 52.779 51.431 1.348 RESID 124 (A): CB 19.365 19.365 21.033 -1.668 RESID 124 (A): H 7.989 7.989 8.383 -0.394 RESID 125 (R): N 120.186 120.186 126.558 -6.372 RESID 125 (R): HA 4.486 4.486 4.436 0.050 RESID 125 (R): C 175.804 175.804 176.246 -0.442 RESID 125 (R): CA 56.252 56.252 55.836 0.416 RESID 125 (R): CB 30.858 30.858 28.807 2.051 RESID 125 (R): H 8.200 8.200 8.607 -0.407 N HA C CA CB H RESID 60 (M): -1.079 -0.027 0.156 1.395 ----- 0.535 RESID 61 (A): 0.620 -0.020 0.221 0.613 2.102 0.039 RESID 62 (M): 0.434 0.129 0.039 -0.867 ----- 0.473 RESID 63 (K): -0.488 -0.002 -0.018 -1.243 -0.857 -0.029 RESID 64 (P): ----- -0.021 ----- -0.104 -1.192 ----- RESID 65 (P): ----- 0.121 -0.334 -0.298 0.105 ----- RESID 66 (G): 0.979 ----- 0.277 0.740 ----- 0.209 RESID 67 (A): -0.481 -0.172 1.231 0.905 0.080 0.533 RESID 68 (Q): -1.164 0.070 1.227 0.324 1.668 0.426 RESID 69 (G): -3.386 ----- 1.409 1.000 ----- 0.110 RESID 70 (S): -0.828 -0.281 -1.127 2.075 -0.515 0.448 RESID 71 (Q): 1.197 0.133 -0.826 -1.175 0.919 -0.179 RESID 72 (S): 2.390 0.363 -0.600 -2.078 1.606 -0.036 RESID 73 (T): 4.208 -0.192 -0.717 1.039 -0.536 0.815 RESID 74 (Y): -3.402 -0.251 0.251 1.748 -0.336 -0.047 RESID 75 (T): -1.580 0.179 1.642 -0.005 0.488 -0.169 RESID 76 (D): 2.064 0.200 0.806 -0.055 -0.636 0.664 RESID 77 (L): 1.304 0.089 0.515 0.394 0.341 0.942 RESID 78 (L): 0.193 0.242 0.996 0.567 -0.143 1.006 RESID 79 (S): -0.686 0.271 0.355 -0.252 0.034 0.490 RESID 80 (V): 1.143 0.354 0.700 0.070 1.374 0.667 RESID 81 (I): 2.157 0.115 -0.784 1.197 1.513 0.121 RESID 82 (E): -0.406 0.219 1.507 -0.362 -0.252 0.701 RESID 83 (E): 0.854 0.055 0.218 0.502 0.039 0.288 RESID 84 (M): 0.131 -0.067 0.602 0.936 1.873 0.433 RESID 85 (G): -0.624 ----- 1.559 1.045 ----- 0.111 RESID 86 (K): -0.983 0.082 -0.873 -0.920 -0.263 0.125 RESID 87 (E): -5.057 0.940 1.197 -2.590 0.531 0.123 RESID 88 (I): 2.026 -0.285 -1.591 2.732 0.519 -0.182 RESID 89 (R): -2.398 0.063 1.644 1.048 -0.925 1.362 RESID 90 (P): ----- 0.215 0.526 0.302 -0.990 ----- RESID 91 (T): 2.683 0.205 -0.048 0.083 0.745 0.111 RESID 92 (Y): 1.013 0.579 1.425 -1.558 0.745 0.281 RESID 93 (A): 2.032 -0.105 -0.215 -0.233 -0.623 0.346 RESID 94 (G): 2.554 ----- -0.067 0.803 ----- 0.609 RESID 95 (S): -4.379 0.264 0.000 -0.804 -0.011 0.406 RESID 96 (K): 6.420 0.027 -0.080 0.400 1.347 0.878 RESID 97 (S): -1.355 -0.217 0.844 0.384 -0.801 -0.104 RESID 98 (A): 2.785 -0.052 -0.879 0.923 1.288 -0.328 RESID 99 (M): 0.018 -0.183 0.696 0.728 ----- 0.004 RESID 100 (E): 0.079 0.013 1.384 0.228 0.291 -0.126 RESID 101 (R): -0.031 -0.102 2.154 2.655 1.092 0.395 RESID 102 (L): 5.140 0.035 -0.290 1.189 -0.018 0.734 RESID 103 (K): 0.391 -0.111 0.489 1.632 0.965 0.237 RESID 104 (R): -2.193 -0.021 0.711 0.549 0.057 0.259 RESID 105 (G): 2.898 ----- -1.114 0.436 ----- 0.042 RESID 106 (I): 0.122 -0.184 -0.303 -0.389 -1.746 0.517 RESID 107 (I): -0.868 0.041 1.306 0.167 0.927 -0.080 RESID 108 (H): 1.368 0.454 0.010 -1.713 -0.181 0.298 RESID 109 (A): 0.095 -0.019 -0.453 0.153 -0.794 1.065 RESID 110 (R): -2.129 -0.375 -0.255 1.320 0.570 0.234 RESID 111 (A): -1.725 0.008 1.196 0.572 -0.008 0.138 RESID 112 (L): 0.123 ----- 0.677 0.132 1.065 0.586 RESID 113 (V): 1.538 -0.168 -0.031 1.348 0.289 0.693 RESID 114 (R): -0.098 -0.070 1.050 1.304 -0.671 0.204 RESID 115 (E): 1.585 -0.017 0.235 0.629 -0.579 0.219 RESID 116 (C): 0.314 -0.474 0.486 1.423 -0.276 -0.077 RESID 117 (L): -0.076 0.102 -0.198 -0.668 0.945 -0.276 RESID 118 (A): 0.931 -0.126 0.264 -0.279 -0.148 0.534 RESID 119 (E): 1.736 0.146 -0.852 -0.675 0.563 -0.091 RESID 120 (T): -1.432 -0.059 1.114 -1.196 0.459 0.092 RESID 121 (E): 2.236 0.068 -0.761 -0.013 0.144 0.202 RESID 122 (R): 2.058 0.010 0.272 0.010 -0.173 0.194 RESID 123 (N): -1.311 -0.112 1.975 1.053 -0.407 0.387 RESID 124 (A): -0.852 -0.190 0.616 1.348 -1.668 -0.394 RESID 125 (R): -6.372 0.050 -0.442 0.416 2.051 -0.407 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 63 Average Difference: -0.197 +/- 2.219 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 61 Average Difference: -0.032 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 66 Average Difference: -0.334 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 67 Average Difference: -0.313 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 59 Average Difference: -0.228 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 63 Average Difference: -0.282 +/- 0.372 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.607 0.130 RESID 59 (H): C 174.845 174.845 174.661 0.184 RESID 59 (H): CA 56.432 56.432 55.766 0.666 RESID 59 (H): CB 30.554 30.554 29.157 1.397 RESID 60 (M): N 121.666 121.666 124.561 -2.895 RESID 60 (M): HA 4.462 4.462 4.479 -0.017 RESID 60 (M): C 175.495 175.495 175.565 -0.070 RESID 60 (M): CA 55.475 55.475 55.090 0.385 RESID 60 (M): H 8.324 8.324 8.165 0.159 RESID 61 (A): N 125.934 125.934 130.329 -4.395 RESID 61 (A): HA 4.347 4.347 4.763 -0.416 RESID 61 (A): C 177.394 177.394 176.216 1.178 RESID 61 (A): CA 52.572 52.572 51.730 0.842 RESID 61 (A): CB 19.475 19.475 19.375 0.101 RESID 61 (A): H 8.438 8.438 8.378 0.060 RESID 62 (M): N 120.125 120.125 119.517 0.608 RESID 62 (M): HA 4.489 4.489 4.839 -0.350 RESID 62 (M): C 175.850 175.850 175.104 0.746 RESID 62 (M): CA 55.350 55.350 55.607 -0.257 RESID 62 (M): H 8.369 8.369 8.132 0.237 RESID 63 (K): N 124.280 124.280 120.544 3.736 RESID 63 (K): HA 4.645 4.645 4.744 -0.099 RESID 63 (K): C 173.722 173.722 173.879 -0.157 RESID 63 (K): CA 54.242 54.242 55.365 -1.123 RESID 63 (K): CB 32.640 32.640 31.438 1.202 RESID 63 (K): H 8.390 8.390 8.607 -0.217 RESID 64 (P): HA 4.743 4.743 4.752 -0.009 RESID 64 (P): CA 61.556 61.556 61.816 -0.260 RESID 64 (P): CB 30.947 30.947 31.644 -0.697 RESID 65 (P): HA 4.463 4.463 4.443 0.020 RESID 65 (P): C 177.677 177.677 177.047 0.630 RESID 65 (P): CA 63.478 63.478 62.900 0.578 RESID 65 (P): CB 32.089 32.089 31.239 0.850 RESID 66 (G): N 109.177 109.177 111.564 -2.387 RESID 66 (G): C 173.968 173.968 174.742 -0.774 RESID 66 (G): CA 45.248 45.248 45.527 -0.279 RESID 66 (G): H 8.501 8.501 8.494 0.007 RESID 67 (A): N 123.867 123.867 121.447 2.420 RESID 67 (A): HA 4.388 4.388 4.508 -0.120 RESID 67 (A): C 177.984 177.984 177.647 0.337 RESID 67 (A): CA 52.558 52.558 52.562 -0.004 RESID 67 (A): CB 19.392 19.392 19.476 -0.083 RESID 67 (A): H 8.224 8.224 7.776 0.448 RESID 68 (Q): N 119.754 119.754 121.291 -1.537 RESID 68 (Q): HA 4.389 4.389 4.332 0.057 RESID 68 (Q): C 176.666 176.666 176.114 0.552 RESID 68 (Q): CA 56.258 56.258 55.111 1.147 RESID 68 (Q): CB 29.511 29.511 27.525 1.986 RESID 68 (Q): H 8.540 8.540 8.305 0.235 RESID 69 (G): N 110.258 110.258 111.967 -1.709 RESID 69 (G): C 174.333 174.333 174.976 -0.643 RESID 69 (G): CA 45.516 45.516 44.567 0.949 RESID 69 (G): H 8.516 8.516 8.275 0.241 RESID 70 (S): N 116.141 116.141 120.327 -4.186 RESID 70 (S): HA 4.504 4.504 4.190 0.314 RESID 70 (S): C 174.792 174.792 175.636 -0.844 RESID 70 (S): CA 58.792 58.792 61.284 -2.492 RESID 70 (S): CB 64.011 64.011 63.171 0.840 RESID 70 (S): H 8.387 8.387 7.946 0.441 RESID 71 (Q): N 122.245 122.245 118.992 3.253 RESID 71 (Q): HA 4.404 4.404 4.442 -0.038 RESID 71 (Q): C 176.805 176.805 177.925 -1.120 RESID 71 (Q): CA 57.233 57.233 56.619 0.614 RESID 71 (Q): CB 29.111 29.111 28.445 0.666 RESID 71 (Q): H 8.639 8.639 8.397 0.242 RESID 72 (S): N 116.778 116.778 116.476 0.302 RESID 72 (S): HA 4.536 4.536 4.019 0.517 RESID 72 (S): C 175.305 175.305 176.081 -0.776 RESID 72 (S): CA 59.356 59.356 62.142 -2.786 RESID 72 (S): CB 63.977 63.977 62.960 1.017 RESID 72 (S): H 8.516 8.516 7.939 0.577 RESID 73 (T): N 119.063 119.063 116.231 2.832 RESID 73 (T): HA 4.045 4.045 4.068 -0.023 RESID 73 (T): C 176.016 176.016 176.974 -0.958 RESID 73 (T): CA 65.705 65.705 65.519 0.186 RESID 73 (T): CB 68.743 68.743 68.883 -0.140 RESID 73 (T): H 8.305 8.305 8.319 -0.014 RESID 74 (Y): N 118.707 118.707 121.455 -2.748 RESID 74 (Y): HA 4.274 4.274 4.464 -0.190 RESID 74 (Y): C 177.613 177.613 177.122 0.491 RESID 74 (Y): CA 61.104 61.104 59.655 1.449 RESID 74 (Y): CB 38.117 38.117 38.491 -0.374 RESID 74 (Y): H 7.905 7.905 8.096 -0.191 RESID 75 (T): N 114.583 114.583 116.213 -1.630 RESID 75 (T): HA 3.992 3.992 3.822 0.170 RESID 75 (T): C 177.381 177.381 176.058 1.323 RESID 75 (T): CA 66.363 66.363 66.446 -0.083 RESID 75 (T): CB 68.324 68.324 68.324 -0.000 RESID 75 (T): H 8.027 8.027 8.221 -0.194 RESID 76 (D): N 124.495 124.495 122.108 2.387 RESID 76 (D): HA 4.497 4.497 4.329 0.168 RESID 76 (D): C 178.510 178.510 177.754 0.756 RESID 76 (D): CA 57.287 57.287 57.268 0.019 RESID 76 (D): CB 40.229 40.229 40.837 -0.609 RESID 76 (D): H 8.293 8.293 7.653 0.640 RESID 77 (L): N 121.803 121.803 120.674 1.129 RESID 77 (L): HA 4.003 4.003 3.840 0.163 RESID 77 (L): C 177.976 177.976 177.548 0.428 RESID 77 (L): CA 58.024 58.024 57.703 0.321 RESID 77 (L): CB 41.922 41.922 41.341 0.581 RESID 77 (L): H 8.301 8.301 7.247 1.054 RESID 78 (L): N 119.070 119.070 118.634 0.436 RESID 78 (L): HA 4.037 4.037 3.821 0.216 RESID 78 (L): C 179.095 179.095 178.188 0.907 RESID 78 (L): CA 58.646 58.646 57.922 0.724 RESID 78 (L): CB 41.317 41.317 41.509 -0.192 RESID 78 (L): H 8.380 8.380 7.377 1.003 RESID 79 (S): N 114.297 114.297 115.138 -0.841 RESID 79 (S): HA 4.337 4.337 4.096 0.241 RESID 79 (S): C 176.729 176.729 176.419 0.310 RESID 79 (S): CA 62.031 62.031 62.367 -0.336 RESID 79 (S): CB 62.761 62.761 62.965 -0.204 RESID 79 (S): H 7.976 7.976 7.695 0.281 RESID 80 (V): N 122.776 122.776 121.689 1.087 RESID 80 (V): HA 3.861 3.861 3.641 0.220 RESID 80 (V): C 178.463 178.463 177.632 0.831 RESID 80 (V): CA 66.195 66.195 66.082 0.113 RESID 80 (V): CB 31.912 31.912 30.574 1.338 RESID 80 (V): H 8.126 8.126 7.975 0.151 RESID 81 (I): N 121.312 121.312 119.060 2.252 RESID 81 (I): HA 3.795 3.795 3.705 0.090 RESID 81 (I): C 177.475 177.475 178.274 -0.799 RESID 81 (I): CA 65.125 65.125 64.490 0.635 RESID 81 (I): CB 37.730 37.730 35.963 1.767 RESID 81 (I): H 8.236 8.236 7.908 0.328 RESID 82 (E): N 119.637 119.637 119.869 -0.232 RESID 82 (E): HA 4.159 4.159 4.014 0.145 RESID 82 (E): C 180.592 180.592 179.180 1.412 RESID 82 (E): CA 59.178 59.178 59.520 -0.342 RESID 82 (E): CB 29.267 29.267 29.071 0.196 RESID 82 (E): H 8.326 8.326 7.830 0.496 RESID 83 (E): N 119.955 119.955 119.054 0.901 RESID 83 (E): HA 4.059 4.059 4.071 -0.012 RESID 83 (E): C 179.428 179.428 179.268 0.160 RESID 83 (E): CA 59.590 59.590 58.685 0.904 RESID 83 (E): CB 29.271 29.271 29.219 0.052 RESID 83 (E): H 8.383 8.383 8.351 0.032 RESID 84 (M): N 118.367 118.367 118.883 -0.516 RESID 84 (M): HA 4.066 4.066 4.070 -0.004 RESID 84 (M): C 179.303 179.303 178.578 0.725 RESID 84 (M): CA 60.047 60.047 59.545 0.502 RESID 84 (M): CB 34.431 34.431 32.592 1.839 RESID 84 (M): H 8.335 8.335 8.272 0.063 RESID 85 (G): N 104.067 104.067 104.554 -0.487 RESID 85 (G): C 176.612 176.612 174.874 1.738 RESID 85 (G): CA 47.543 47.543 46.681 0.862 RESID 85 (G): H 8.219 8.219 7.960 0.259 RESID 86 (K): N 119.651 119.651 119.105 0.546 RESID 86 (K): HA 4.273 4.273 4.212 0.061 RESID 86 (K): C 177.390 177.390 178.696 -1.306 RESID 86 (K): CA 58.481 58.481 59.027 -0.546 RESID 86 (K): CB 32.594 32.594 32.638 -0.044 RESID 86 (K): H 7.585 7.585 7.186 0.399 RESID 87 (E): N 114.250 114.250 119.699 -5.449 RESID 87 (E): HA 5.185 5.185 4.185 1.000 RESID 87 (E): C 179.381 179.381 178.868 0.513 RESID 87 (E): CA 54.803 54.803 57.969 -3.166 RESID 87 (E): CB 29.632 29.632 29.049 0.583 RESID 87 (E): H 7.710 7.710 7.748 -0.038 RESID 88 (I): N 122.587 122.587 120.065 2.522 RESID 88 (I): HA 3.476 3.476 3.722 -0.246 RESID 88 (I): C 175.990 175.990 177.686 -1.696 RESID 88 (I): CA 67.511 67.511 64.897 2.615 RESID 88 (I): CB 37.958 37.958 37.379 0.579 RESID 88 (I): H 7.471 7.471 7.953 -0.482 RESID 89 (R): N 118.954 118.954 119.612 -0.658 RESID 89 (R): HA 4.369 4.369 4.252 0.117 RESID 89 (R): C 176.834 176.834 175.759 1.075 RESID 89 (R): CA 61.389 61.389 61.538 -0.149 RESID 89 (R): CB 26.898 26.898 27.916 -1.018 RESID 89 (R): H 8.983 8.983 7.568 1.415 RESID 90 (P): HA 4.537 4.537 4.404 0.134 RESID 90 (P): C 178.848 178.848 178.622 0.226 RESID 90 (P): CA 65.970 65.970 65.668 0.302 RESID 90 (P): CB 30.262 30.262 31.331 -1.069 RESID 91 (T): N 118.284 118.284 116.696 1.588 RESID 91 (T): HA 4.461 4.461 4.267 0.194 RESID 91 (T): C 176.982 176.982 177.079 -0.097 RESID 91 (T): CA 67.247 67.247 67.382 -0.135 RESID 91 (T): CB 69.454 69.454 68.599 0.855 RESID 91 (T): H 7.734 7.734 8.015 -0.281 RESID 92 (Y): N 123.739 123.739 122.924 0.815 RESID 92 (Y): HA 4.844 4.844 4.264 0.580 RESID 92 (Y): C 177.320 177.320 176.159 1.161 RESID 92 (Y): CA 58.808 58.808 60.335 -1.527 RESID 92 (Y): CB 39.201 39.201 38.454 0.747 RESID 92 (Y): H 8.420 8.420 8.117 0.303 RESID 93 (A): N 120.159 120.159 117.977 2.182 RESID 93 (A): HA 4.171 4.171 4.428 -0.257 RESID 93 (A): C 177.685 177.685 177.558 0.127 RESID 93 (A): CA 51.979 51.979 51.744 0.235 RESID 93 (A): CB 18.511 18.511 19.009 -0.499 RESID 93 (A): H 7.929 7.929 7.535 0.394 RESID 94 (G): N 108.770 108.770 106.965 1.805 RESID 94 (G): C 174.896 174.896 175.005 -0.109 RESID 94 (G): CA 45.882 45.882 44.979 0.903 RESID 94 (G): H 8.311 8.311 7.735 0.576 RESID 95 (S): N 115.316 115.316 119.315 -3.999 RESID 95 (S): HA 4.774 4.774 4.539 0.235 RESID 95 (S): C 175.089 175.089 174.919 0.170 RESID 95 (S): CA 57.083 57.083 57.848 -0.765 RESID 95 (S): CB 62.543 62.543 62.187 0.356 RESID 95 (S): H 8.363 8.363 8.217 0.146 RESID 96 (K): N 134.180 134.180 125.455 8.725 RESID 96 (K): HA 3.984 3.984 4.066 -0.081 RESID 96 (K): C 178.195 178.195 177.925 0.270 RESID 96 (K): CA 59.897 59.897 59.273 0.624 RESID 96 (K): CB 32.947 32.947 32.127 0.820 RESID 96 (K): H 9.099 9.099 7.878 1.221 RESID 97 (S): N 113.650 113.650 117.424 -3.774 RESID 97 (S): HA 4.230 4.230 4.259 -0.029 RESID 97 (S): C 177.304 177.304 175.760 1.544 RESID 97 (S): CA 61.152 61.152 61.034 0.118 RESID 97 (S): CB 62.101 62.101 62.492 -0.391 RESID 97 (S): H 8.383 8.383 8.349 0.034 RESID 98 (A): N 126.790 126.790 123.181 3.609 RESID 98 (A): HA 4.027 4.027 4.417 -0.390 RESID 98 (A): C 178.317 178.317 179.574 -1.257 RESID 98 (A): CA 55.307 55.307 54.375 0.932 RESID 98 (A): CB 19.758 19.758 18.783 0.975 RESID 98 (A): H 7.771 7.771 7.997 -0.226 RESID 99 (M): N 119.910 119.910 119.808 0.102 RESID 99 (M): HA 3.944 3.944 4.121 -0.177 RESID 99 (M): C 178.584 178.584 177.747 0.837 RESID 99 (M): CA 59.584 59.584 58.829 0.755 RESID 99 (M): H 7.856 7.856 7.949 -0.093 RESID 100 (E): N 118.105 118.105 119.100 -0.995 RESID 100 (E): HA 3.983 3.983 3.961 0.022 RESID 100 (E): C 180.292 180.292 178.720 1.572 RESID 100 (E): CA 59.434 59.434 59.831 -0.397 RESID 100 (E): CB 29.248 29.248 29.409 -0.161 RESID 100 (E): H 8.255 8.255 8.015 0.240 RESID 101 (R): N 120.780 120.780 118.701 2.079 RESID 101 (R): HA 4.033 4.033 4.167 -0.134 RESID 101 (R): C 180.619 180.619 179.112 1.507 RESID 101 (R): CA 60.797 60.797 58.143 2.654 RESID 101 (R): CB 30.805 30.805 29.799 1.006 RESID 101 (R): H 7.973 7.973 7.651 0.322 RESID 102 (L): N 125.866 125.866 122.758 3.108 RESID 102 (L): HA 4.143 4.143 4.092 0.051 RESID 102 (L): C 178.209 178.209 178.023 0.186 RESID 102 (L): CA 59.192 59.192 57.861 1.331 RESID 102 (L): CB 41.820 41.820 41.712 0.108 RESID 102 (L): H 8.781 8.781 7.688 1.093 RESID 103 (K): N 118.426 118.426 118.637 -0.211 RESID 103 (K): HA 3.848 3.848 3.876 -0.028 RESID 103 (K): C 179.666 179.666 179.049 0.617 RESID 103 (K): CA 60.600 60.600 60.242 0.358 RESID 103 (K): CB 32.731 32.731 32.135 0.596 RESID 103 (K): H 8.573 8.573 8.245 0.328 RESID 104 (R): N 117.936 117.936 119.795 -1.859 RESID 104 (R): HA 4.050 4.050 4.039 0.011 RESID 104 (R): C 179.190 179.190 178.477 0.713 RESID 104 (R): CA 59.536 59.536 59.063 0.473 RESID 104 (R): CB 30.050 30.050 30.008 0.042 RESID 104 (R): H 8.154 8.154 8.064 0.090 RESID 105 (G): N 110.339 110.339 107.303 3.036 RESID 105 (G): C 174.974 174.974 176.182 -1.208 RESID 105 (G): CA 47.706 47.706 47.205 0.501 RESID 105 (G): H 8.265 8.265 8.045 0.220 RESID 106 (I): N 122.669 122.669 122.943 -0.274 RESID 106 (I): HA 3.721 3.721 3.854 -0.133 RESID 106 (I): C 177.749 177.749 178.226 -0.477 RESID 106 (I): CA 63.111 63.111 63.503 -0.392 RESID 106 (I): CB 36.286 36.286 38.006 -1.720 RESID 106 (I): H 8.028 8.028 7.505 0.523 RESID 107 (I): N 119.626 119.626 119.943 -0.317 RESID 107 (I): HA 3.652 3.652 3.624 0.028 RESID 107 (I): C 179.292 179.292 177.929 1.363 RESID 107 (I): CA 65.307 65.307 65.213 0.093 RESID 107 (I): CB 38.409 38.409 37.514 0.895 RESID 107 (I): H 7.481 7.481 7.564 -0.083 RESID 108 (H): N 120.644 120.644 119.346 1.298 RESID 108 (H): HA 4.702 4.702 4.122 0.580 RESID 108 (H): C 177.121 177.121 177.317 -0.196 RESID 108 (H): CA 57.564 57.564 58.987 -1.423 RESID 108 (H): CB 30.444 30.444 30.826 -0.382 RESID 108 (H): H 8.396 8.396 8.463 -0.067 RESID 109 (A): N 121.460 121.460 122.028 -0.568 RESID 109 (A): HA 3.908 3.908 3.808 0.100 RESID 109 (A): C 178.810 178.810 179.004 -0.194 RESID 109 (A): CA 55.575 55.575 55.294 0.282 RESID 109 (A): CB 17.599 17.599 18.205 -0.606 RESID 109 (A): H 9.416 9.416 8.368 1.048 RESID 110 (R): N 116.845 116.845 119.550 -2.705 RESID 110 (R): HA 3.733 3.733 3.985 -0.252 RESID 110 (R): C 177.800 177.800 178.172 -0.372 RESID 110 (R): CA 60.431 60.431 59.432 0.999 RESID 110 (R): CB 30.890 30.890 30.177 0.713 RESID 110 (R): H 8.579 8.579 8.347 0.232 RESID 111 (A): N 120.689 120.689 122.044 -1.355 RESID 111 (A): HA 4.160 4.160 4.146 0.014 RESID 111 (A): C 181.315 181.315 179.907 1.408 RESID 111 (A): CA 55.413 55.413 54.974 0.439 RESID 111 (A): CB 18.066 18.066 18.215 -0.149 RESID 111 (A): H 7.808 7.808 7.564 0.244 RESID 112 (L): N 119.511 119.511 119.176 0.335 RESID 112 (L): C 179.788 179.788 179.650 0.138 RESID 112 (L): CA 57.997 57.997 57.659 0.338 RESID 112 (L): CB 42.873 42.873 41.708 1.165 RESID 112 (L): H 8.308 8.308 7.933 0.375 RESID 113 (V): N 119.879 119.879 119.078 0.801 RESID 113 (V): HA 3.554 3.554 3.734 -0.180 RESID 113 (V): C 178.238 178.238 177.828 0.410 RESID 113 (V): CA 67.641 67.641 66.731 0.910 RESID 113 (V): CB 31.376 31.376 31.361 0.015 RESID 113 (V): H 8.502 8.502 8.041 0.461 RESID 114 (R): N 118.928 118.928 119.873 -0.945 RESID 114 (R): HA 3.989 3.989 4.003 -0.014 RESID 114 (R): C 179.368 179.368 178.557 0.811 RESID 114 (R): CA 60.207 60.207 59.300 0.908 RESID 114 (R): CB 28.572 28.572 29.870 -1.298 RESID 114 (R): H 8.335 8.335 8.172 0.163 RESID 115 (E): N 120.444 120.444 117.863 2.581 RESID 115 (E): HA 4.208 4.208 4.177 0.031 RESID 115 (E): C 178.931 178.931 179.025 -0.094 RESID 115 (E): CA 59.283 59.283 58.992 0.291 RESID 115 (E): CB 29.101 29.101 29.797 -0.696 RESID 115 (E): H 7.971 7.971 8.241 -0.270 RESID 116 (C): N 118.789 118.789 120.119 -1.330 RESID 116 (C): HA 4.107 4.107 4.241 -0.134 RESID 116 (C): C 177.264 177.264 176.490 0.774 RESID 116 (C): CA 62.959 62.959 61.053 1.906 RESID 116 (C): CB 26.607 26.607 26.305 0.302 RESID 116 (C): H 7.989 7.989 7.891 0.098 RESID 117 (L): N 120.670 120.670 120.592 0.078 RESID 117 (L): HA 3.948 3.948 3.804 0.144 RESID 117 (L): C 178.291 178.291 178.575 -0.284 RESID 117 (L): CA 57.269 57.269 57.656 -0.387 RESID 117 (L): CB 42.233 42.233 41.443 0.790 RESID 117 (L): H 8.028 8.028 8.186 -0.158 RESID 118 (A): N 122.520 122.520 121.071 1.449 RESID 118 (A): HA 4.204 4.204 3.954 0.250 RESID 118 (A): C 179.805 179.805 179.236 0.569 RESID 118 (A): CA 54.409 54.409 55.257 -0.848 RESID 118 (A): CB 18.370 18.370 18.055 0.315 RESID 118 (A): H 8.000 8.000 7.707 0.293 RESID 119 (E): N 118.901 118.901 118.042 0.859 RESID 119 (E): HA 4.184 4.184 4.013 0.171 RESID 119 (E): C 178.082 178.082 178.890 -0.808 RESID 119 (E): CA 58.452 58.452 58.816 -0.364 RESID 119 (E): CB 29.666 29.666 28.972 0.694 RESID 119 (E): H 8.094 8.094 8.622 -0.528 RESID 120 (T): N 113.828 113.828 115.678 -1.850 RESID 120 (T): HA 4.251 4.251 3.988 0.263 RESID 120 (T): C 176.051 176.051 175.265 0.786 RESID 120 (T): CA 64.664 64.664 66.276 -1.612 RESID 120 (T): CB 69.543 69.543 68.780 0.763 RESID 120 (T): H 7.976 7.976 8.028 -0.052 RESID 121 (E): N 121.927 121.927 119.420 2.507 RESID 121 (E): HA 4.244 4.244 4.083 0.161 RESID 121 (E): C 177.730 177.730 177.593 0.137 RESID 121 (E): CA 57.924 57.924 58.403 -0.479 RESID 121 (E): CB 29.902 29.902 29.768 0.134 RESID 121 (E): H 8.073 8.073 7.859 0.214 RESID 122 (R): N 120.226 120.226 118.216 2.010 RESID 122 (R): HA 4.254 4.254 4.248 0.006 RESID 122 (R): C 177.289 177.289 176.616 0.673 RESID 122 (R): CA 57.711 57.711 56.205 1.506 RESID 122 (R): CB 30.822 30.822 30.756 0.066 RESID 122 (R): H 8.081 8.081 7.490 0.591 RESID 123 (N): N 118.062 118.062 119.281 -1.219 RESID 123 (N): HA 4.742 4.742 4.561 0.181 RESID 123 (N): C 175.035 175.035 174.599 0.436 RESID 123 (N): CA 53.720 53.720 53.719 0.001 RESID 123 (N): CB 39.042 39.042 39.052 -0.010 RESID 123 (N): H 8.229 8.229 7.590 0.639 RESID 124 (A): N 123.469 123.469 124.769 -1.300 RESID 124 (A): HA 4.392 4.392 4.400 -0.008 RESID 124 (A): C 177.587 177.587 176.232 1.355 RESID 124 (A): CA 52.779 52.779 51.487 1.292 RESID 124 (A): CB 19.365 19.365 19.610 -0.246 RESID 124 (A): H 7.989 7.989 8.437 -0.448 RESID 125 (R): N 120.186 120.186 121.449 -1.263 RESID 125 (R): HA 4.486 4.486 4.637 -0.151 RESID 125 (R): C 175.804 175.804 174.856 0.948 RESID 125 (R): CA 56.252 56.252 55.615 0.637 RESID 125 (R): CB 30.858 30.858 30.250 0.608 RESID 125 (R): H 8.200 8.200 8.066 0.134 N HA C CA CB H RESID 60 (M): -2.895 -0.017 -0.070 0.385 ----- 0.159 RESID 61 (A): -4.395 -0.416 1.178 0.842 0.101 0.060 RESID 62 (M): 0.608 -0.350 0.746 -0.257 ----- 0.237 RESID 63 (K): 3.736 -0.099 -0.157 -1.123 1.202 -0.217 RESID 64 (P): ----- -0.009 ----- -0.260 -0.697 ----- RESID 65 (P): ----- 0.020 0.630 0.578 0.850 ----- RESID 66 (G): -2.387 ----- -0.774 -0.279 ----- 0.007 RESID 67 (A): 2.420 -0.120 0.337 -0.004 -0.083 0.448 RESID 68 (Q): -1.537 0.057 0.552 1.147 1.986 0.235 RESID 69 (G): -1.709 ----- -0.643 0.949 ----- 0.241 RESID 70 (S): -4.186 0.314 -0.844 -2.492 0.840 0.441 RESID 71 (Q): 3.253 -0.038 -1.120 0.614 0.666 0.242 RESID 72 (S): 0.302 0.517 -0.776 -2.786 1.017 0.577 RESID 73 (T): 2.832 -0.023 -0.958 0.186 -0.140 -0.014 RESID 74 (Y): -2.748 -0.190 0.491 1.449 -0.374 -0.191 RESID 75 (T): -1.630 0.170 1.323 -0.083 -0.000 -0.194 RESID 76 (D): 2.387 0.168 0.756 0.019 -0.609 0.640 RESID 77 (L): 1.129 0.163 0.428 0.321 0.581 1.054 RESID 78 (L): 0.436 0.216 0.907 0.724 -0.192 1.003 RESID 79 (S): -0.841 0.241 0.310 -0.336 -0.204 0.281 RESID 80 (V): 1.087 0.220 0.831 0.113 1.338 0.151 RESID 81 (I): 2.252 0.090 -0.799 0.635 1.767 0.328 RESID 82 (E): -0.232 0.145 1.412 -0.342 0.196 0.496 RESID 83 (E): 0.901 -0.012 0.160 0.904 0.052 0.032 RESID 84 (M): -0.516 -0.004 0.725 0.502 1.839 0.063 RESID 85 (G): -0.487 ----- 1.738 0.862 ----- 0.259 RESID 86 (K): 0.546 0.061 -1.306 -0.546 -0.044 0.399 RESID 87 (E): -5.449 1.000 0.513 -3.166 0.583 -0.038 RESID 88 (I): 2.522 -0.246 -1.696 2.615 0.579 -0.482 RESID 89 (R): -0.658 0.117 1.075 -0.149 -1.018 1.415 RESID 90 (P): ----- 0.134 0.226 0.302 -1.069 ----- RESID 91 (T): 1.588 0.194 -0.097 -0.135 0.855 -0.281 RESID 92 (Y): 0.815 0.580 1.161 -1.527 0.747 0.303 RESID 93 (A): 2.182 -0.257 0.127 0.235 -0.499 0.394 RESID 94 (G): 1.805 ----- -0.109 0.903 ----- 0.576 RESID 95 (S): -3.999 0.235 0.170 -0.765 0.356 0.146 RESID 96 (K): 8.725 -0.081 0.270 0.624 0.820 1.221 RESID 97 (S): -3.774 -0.029 1.544 0.118 -0.391 0.034 RESID 98 (A): 3.609 -0.390 -1.257 0.932 0.975 -0.226 RESID 99 (M): 0.102 -0.177 0.837 0.755 ----- -0.093 RESID 100 (E): -0.995 0.022 1.572 -0.397 -0.161 0.240 RESID 101 (R): 2.079 -0.134 1.507 2.654 1.006 0.322 RESID 102 (L): 3.108 0.051 0.186 1.331 0.108 1.093 RESID 103 (K): -0.211 -0.028 0.617 0.358 0.596 0.328 RESID 104 (R): -1.859 0.011 0.713 0.473 0.042 0.090 RESID 105 (G): 3.036 ----- -1.208 0.501 ----- 0.220 RESID 106 (I): -0.274 -0.133 -0.477 -0.392 -1.720 0.523 RESID 107 (I): -0.317 0.028 1.363 0.093 0.895 -0.083 RESID 108 (H): 1.298 0.580 -0.196 -1.423 -0.382 -0.067 RESID 109 (A): -0.568 0.100 -0.194 0.282 -0.606 1.048 RESID 110 (R): -2.705 -0.252 -0.372 0.999 0.713 0.232 RESID 111 (A): -1.355 0.014 1.408 0.439 -0.149 0.244 RESID 112 (L): 0.335 ----- 0.138 0.338 1.165 0.375 RESID 113 (V): 0.801 -0.180 0.410 0.910 0.015 0.461 RESID 114 (R): -0.945 -0.014 0.811 0.908 -1.298 0.163 RESID 115 (E): 2.581 0.031 -0.094 0.291 -0.696 -0.270 RESID 116 (C): -1.330 -0.134 0.774 1.906 0.302 0.098 RESID 117 (L): 0.078 0.144 -0.284 -0.387 0.790 -0.158 RESID 118 (A): 1.449 0.250 0.569 -0.848 0.315 0.293 RESID 119 (E): 0.859 0.171 -0.808 -0.364 0.694 -0.528 RESID 120 (T): -1.850 0.263 0.786 -1.612 0.763 -0.052 RESID 121 (E): 2.507 0.161 0.137 -0.479 0.134 0.214 RESID 122 (R): 2.010 0.006 0.673 1.506 0.066 0.591 RESID 123 (N): -1.219 0.181 0.436 0.001 -0.010 0.639 RESID 124 (A): -1.300 -0.008 1.355 1.292 -0.246 -0.448 RESID 125 (R): -1.263 -0.151 0.948 0.637 0.608 0.134 DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 63 Average Difference: -0.155 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 61 Average Difference: -0.054 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 66 Average Difference: -0.285 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 67 Average Difference: -0.181 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 59 Average Difference: -0.277 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 63 Average Difference: -0.245 +/- 0.400 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.689 0.048 RESID 59 (H): C 174.845 174.845 173.866 0.979 RESID 59 (H): CA 56.432 56.432 56.762 -0.330 RESID 59 (H): CB 30.554 30.554 30.594 -0.040 RESID 60 (M): N 121.666 121.666 127.216 -5.550 RESID 60 (M): HA 4.462 4.462 4.573 -0.111 RESID 60 (M): C 175.495 175.495 174.744 0.751 RESID 60 (M): CA 55.475 55.475 54.339 1.136 RESID 60 (M): H 8.324 8.324 8.267 0.057 RESID 61 (A): N 125.934 125.934 125.761 0.173 RESID 61 (A): HA 4.347 4.347 4.555 -0.208 RESID 61 (A): C 177.394 177.394 176.079 1.315 RESID 61 (A): CA 52.572 52.572 52.246 0.326 RESID 61 (A): CB 19.475 19.475 20.220 -0.744 RESID 61 (A): H 8.438 8.438 8.148 0.290 RESID 62 (M): N 120.125 120.125 121.343 -1.218 RESID 62 (M): HA 4.489 4.489 4.788 -0.299 RESID 62 (M): C 175.850 175.850 175.623 0.227 RESID 62 (M): CA 55.350 55.350 54.820 0.530 RESID 62 (M): H 8.369 8.369 8.096 0.273 RESID 63 (K): N 124.280 124.280 120.609 3.671 RESID 63 (K): HA 4.645 4.645 4.297 0.348 RESID 63 (K): C 173.722 173.722 174.160 -0.438 RESID 63 (K): CA 54.242 54.242 56.170 -1.928 RESID 63 (K): CB 32.640 32.640 30.553 2.087 RESID 63 (K): H 8.390 8.390 8.272 0.118 RESID 64 (P): HA 4.743 4.743 4.699 0.044 RESID 64 (P): CA 61.556 61.556 61.861 -0.305 RESID 64 (P): CB 30.947 30.947 32.066 -1.119 RESID 65 (P): HA 4.463 4.463 4.435 0.028 RESID 65 (P): C 177.677 177.677 176.955 0.722 RESID 65 (P): CA 63.478 63.478 63.079 0.399 RESID 65 (P): CB 32.089 32.089 32.307 -0.218 RESID 66 (G): N 109.177 109.177 107.721 1.456 RESID 66 (G): C 173.968 173.968 172.954 1.014 RESID 66 (G): CA 45.248 45.248 44.038 1.210 RESID 66 (G): H 8.501 8.501 7.579 0.922 RESID 67 (A): N 123.867 123.867 123.328 0.539 RESID 67 (A): HA 4.388 4.388 4.660 -0.272 RESID 67 (A): C 177.984 177.984 177.241 0.743 RESID 67 (A): CA 52.558 52.558 52.372 0.186 RESID 67 (A): CB 19.392 19.392 20.129 -0.737 RESID 67 (A): H 8.224 8.224 8.300 -0.076 RESID 68 (Q): N 119.754 119.754 120.208 -0.454 RESID 68 (Q): HA 4.389 4.389 4.602 -0.213 RESID 68 (Q): C 176.666 176.666 176.879 -0.213 RESID 68 (Q): CA 56.258 56.258 55.273 0.985 RESID 68 (Q): CB 29.511 29.511 29.461 0.050 RESID 68 (Q): H 8.540 8.540 8.410 0.130 RESID 69 (G): N 110.258 110.258 107.735 2.523 RESID 69 (G): C 174.333 174.333 176.273 -1.940 RESID 69 (G): CA 45.516 45.516 45.610 -0.094 RESID 69 (G): H 8.516 8.516 8.210 0.306 RESID 70 (S): N 116.141 116.141 115.580 0.561 RESID 70 (S): HA 4.504 4.504 4.404 0.100 RESID 70 (S): C 174.792 174.792 176.843 -2.051 RESID 70 (S): CA 58.792 58.792 60.045 -1.253 RESID 70 (S): CB 64.011 64.011 62.904 1.107 RESID 70 (S): H 8.387 8.387 8.293 0.094 RESID 71 (Q): N 122.245 122.245 120.922 1.323 RESID 71 (Q): HA 4.404 4.404 4.062 0.342 RESID 71 (Q): C 176.805 176.805 177.520 -0.715 RESID 71 (Q): CA 57.233 57.233 58.188 -0.955 RESID 71 (Q): CB 29.111 29.111 28.434 0.677 RESID 71 (Q): H 8.639 8.639 8.697 -0.058 RESID 72 (S): N 116.778 116.778 113.272 3.506 RESID 72 (S): HA 4.536 4.536 4.179 0.357 RESID 72 (S): C 175.305 175.305 175.761 -0.456 RESID 72 (S): CA 59.356 59.356 61.156 -1.800 RESID 72 (S): CB 63.977 63.977 62.998 0.979 RESID 72 (S): H 8.516 8.516 7.718 0.798 RESID 73 (T): N 119.063 119.063 115.072 3.991 RESID 73 (T): HA 4.045 4.045 4.249 -0.204 RESID 73 (T): C 176.016 176.016 176.725 -0.709 RESID 73 (T): CA 65.705 65.705 64.689 1.016 RESID 73 (T): CB 68.743 68.743 69.428 -0.685 RESID 73 (T): H 8.305 8.305 7.557 0.748 RESID 74 (Y): N 118.707 118.707 122.817 -4.110 RESID 74 (Y): HA 4.274 4.274 4.447 -0.173 RESID 74 (Y): C 177.613 177.613 177.146 0.467 RESID 74 (Y): CA 61.104 61.104 60.643 0.461 RESID 74 (Y): CB 38.117 38.117 38.409 -0.292 RESID 74 (Y): H 7.905 7.905 7.981 -0.076 RESID 75 (T): N 114.583 114.583 116.220 -1.637 RESID 75 (T): HA 3.992 3.992 3.868 0.124 RESID 75 (T): C 177.381 177.381 175.836 1.545 RESID 75 (T): CA 66.363 66.363 67.201 -0.839 RESID 75 (T): CB 68.324 68.324 68.184 0.140 RESID 75 (T): H 8.027 8.027 8.325 -0.298 RESID 76 (D): N 124.495 124.495 121.784 2.711 RESID 76 (D): HA 4.497 4.497 4.292 0.205 RESID 76 (D): C 178.510 178.510 177.803 0.707 RESID 76 (D): CA 57.287 57.287 57.551 -0.264 RESID 76 (D): CB 40.229 40.229 40.895 -0.666 RESID 76 (D): H 8.293 8.293 7.674 0.619 RESID 77 (L): N 121.803 121.803 120.524 1.279 RESID 77 (L): HA 4.003 4.003 3.781 0.222 RESID 77 (L): C 177.976 177.976 177.680 0.296 RESID 77 (L): CA 58.024 58.024 57.727 0.297 RESID 77 (L): CB 41.922 41.922 41.240 0.682 RESID 77 (L): H 8.301 8.301 7.358 0.943 RESID 78 (L): N 119.070 119.070 118.821 0.249 RESID 78 (L): HA 4.037 4.037 3.817 0.220 RESID 78 (L): C 179.095 179.095 178.580 0.515 RESID 78 (L): CA 58.646 58.646 58.167 0.479 RESID 78 (L): CB 41.317 41.317 41.552 -0.235 RESID 78 (L): H 8.380 8.380 7.398 0.982 RESID 79 (S): N 114.297 114.297 114.866 -0.569 RESID 79 (S): HA 4.337 4.337 4.142 0.195 RESID 79 (S): C 176.729 176.729 176.748 -0.019 RESID 79 (S): CA 62.031 62.031 62.258 -0.227 RESID 79 (S): CB 62.761 62.761 63.084 -0.323 RESID 79 (S): H 7.976 7.976 7.612 0.364 RESID 80 (V): N 122.776 122.776 123.344 -0.568 RESID 80 (V): HA 3.861 3.861 3.866 -0.005 RESID 80 (V): C 178.463 178.463 177.928 0.535 RESID 80 (V): CA 66.195 66.195 66.119 0.076 RESID 80 (V): CB 31.912 31.912 31.413 0.499 RESID 80 (V): H 8.126 8.126 7.943 0.183 RESID 81 (I): N 121.312 121.312 119.361 1.951 RESID 81 (I): HA 3.795 3.795 3.706 0.089 RESID 81 (I): C 177.475 177.475 178.446 -0.971 RESID 81 (I): CA 65.125 65.125 63.620 1.505 RESID 81 (I): CB 37.730 37.730 36.284 1.446 RESID 81 (I): H 8.236 8.236 7.819 0.417 RESID 82 (E): N 119.637 119.637 119.188 0.449 RESID 82 (E): HA 4.159 4.159 4.025 0.134 RESID 82 (E): C 180.592 180.592 179.322 1.270 RESID 82 (E): CA 59.178 59.178 59.087 0.091 RESID 82 (E): CB 29.267 29.267 29.218 0.049 RESID 82 (E): H 8.326 8.326 7.680 0.646 RESID 83 (E): N 119.955 119.955 120.248 -0.293 RESID 83 (E): HA 4.059 4.059 4.048 0.011 RESID 83 (E): C 179.428 179.428 179.396 0.032 RESID 83 (E): CA 59.590 59.590 59.094 0.496 RESID 83 (E): CB 29.271 29.271 29.635 -0.364 RESID 83 (E): H 8.383 8.383 8.104 0.279 RESID 84 (M): N 118.367 118.367 118.763 -0.396 RESID 84 (M): HA 4.066 4.066 4.185 -0.119 RESID 84 (M): C 179.303 179.303 178.402 0.901 RESID 84 (M): CA 60.047 60.047 59.277 0.770 RESID 84 (M): CB 34.431 34.431 32.643 1.788 RESID 84 (M): H 8.335 8.335 8.265 0.070 RESID 85 (G): N 104.067 104.067 104.678 -0.611 RESID 85 (G): C 176.612 176.612 175.030 1.582 RESID 85 (G): CA 47.543 47.543 46.520 1.023 RESID 85 (G): H 8.219 8.219 8.123 0.096 RESID 86 (K): N 119.651 119.651 119.176 0.475 RESID 86 (K): HA 4.273 4.273 4.384 -0.111 RESID 86 (K): C 177.390 177.390 178.453 -1.063 RESID 86 (K): CA 58.481 58.481 58.274 0.207 RESID 86 (K): CB 32.594 32.594 32.886 -0.292 RESID 86 (K): H 7.585 7.585 7.554 0.031 RESID 87 (E): N 114.250 114.250 120.346 -6.096 RESID 87 (E): HA 5.185 5.185 4.152 1.033 RESID 87 (E): C 179.381 179.381 178.469 0.912 RESID 87 (E): CA 54.803 54.803 58.315 -3.512 RESID 87 (E): CB 29.632 29.632 29.299 0.333 RESID 87 (E): H 7.710 7.710 7.513 0.197 RESID 88 (I): N 122.587 122.587 120.273 2.314 RESID 88 (I): HA 3.476 3.476 3.686 -0.210 RESID 88 (I): C 175.990 175.990 177.488 -1.498 RESID 88 (I): CA 67.511 67.511 65.231 2.280 RESID 88 (I): CB 37.958 37.958 37.464 0.494 RESID 88 (I): H 7.471 7.471 7.727 -0.256 RESID 89 (R): N 118.954 118.954 120.493 -1.539 RESID 89 (R): HA 4.369 4.369 4.279 0.090 RESID 89 (R): C 176.834 176.834 175.564 1.270 RESID 89 (R): CA 61.389 61.389 61.524 -0.135 RESID 89 (R): CB 26.898 26.898 28.431 -1.533 RESID 89 (R): H 8.983 8.983 7.698 1.285 RESID 90 (P): HA 4.537 4.537 4.274 0.263 RESID 90 (P): C 178.848 178.848 178.760 0.088 RESID 90 (P): CA 65.970 65.970 65.823 0.146 RESID 90 (P): CB 30.262 30.262 31.295 -1.033 RESID 91 (T): N 118.284 118.284 116.059 2.225 RESID 91 (T): HA 4.461 4.461 4.156 0.305 RESID 91 (T): C 176.982 176.982 177.229 -0.247 RESID 91 (T): CA 67.247 67.247 66.980 0.267 RESID 91 (T): CB 69.454 69.454 68.799 0.655 RESID 91 (T): H 7.734 7.734 7.909 -0.175 RESID 92 (Y): N 123.739 123.739 122.878 0.861 RESID 92 (Y): HA 4.844 4.844 4.225 0.619 RESID 92 (Y): C 177.320 177.320 175.802 1.518 RESID 92 (Y): CA 58.808 58.808 60.402 -1.594 RESID 92 (Y): CB 39.201 39.201 38.323 0.878 RESID 92 (Y): H 8.420 8.420 8.202 0.218 RESID 93 (A): N 120.159 120.159 117.927 2.232 RESID 93 (A): HA 4.171 4.171 4.251 -0.080 RESID 93 (A): C 177.685 177.685 177.866 -0.181 RESID 93 (A): CA 51.979 51.979 52.020 -0.042 RESID 93 (A): CB 18.511 18.511 19.128 -0.617 RESID 93 (A): H 7.929 7.929 7.518 0.411 RESID 94 (G): N 108.770 108.770 106.674 2.096 RESID 94 (G): C 174.896 174.896 174.928 -0.032 RESID 94 (G): CA 45.882 45.882 45.129 0.753 RESID 94 (G): H 8.311 8.311 7.716 0.595 RESID 95 (S): N 115.316 115.316 119.033 -3.717 RESID 95 (S): HA 4.774 4.774 4.486 0.288 RESID 95 (S): C 175.089 175.089 175.044 0.045 RESID 95 (S): CA 57.083 57.083 57.874 -0.791 RESID 95 (S): CB 62.543 62.543 62.129 0.414 RESID 95 (S): H 8.363 8.363 8.011 0.352 RESID 96 (K): N 134.180 134.180 126.890 7.290 RESID 96 (K): HA 3.984 3.984 3.933 0.051 RESID 96 (K): C 178.195 178.195 178.085 0.110 RESID 96 (K): CA 59.897 59.897 59.867 0.030 RESID 96 (K): CB 32.947 32.947 31.985 0.962 RESID 96 (K): H 9.099 9.099 7.944 1.155 RESID 97 (S): N 113.650 113.650 116.989 -3.339 RESID 97 (S): HA 4.230 4.230 4.153 0.077 RESID 97 (S): C 177.304 177.304 176.448 0.856 RESID 97 (S): CA 61.152 61.152 61.098 0.054 RESID 97 (S): CB 62.101 62.101 62.608 -0.506 RESID 97 (S): H 8.383 8.383 8.503 -0.120 RESID 98 (A): N 126.790 126.790 124.354 2.436 RESID 98 (A): HA 4.027 4.027 4.153 -0.126 RESID 98 (A): C 178.317 178.317 179.724 -1.407 RESID 98 (A): CA 55.307 55.307 54.782 0.525 RESID 98 (A): CB 19.758 19.758 18.408 1.350 RESID 98 (A): H 7.771 7.771 8.284 -0.513 RESID 99 (M): N 119.910 119.910 119.875 0.035 RESID 99 (M): HA 3.944 3.944 4.311 -0.367 RESID 99 (M): C 178.584 178.584 178.212 0.372 RESID 99 (M): CA 59.584 59.584 57.825 1.759 RESID 99 (M): H 7.856 7.856 7.897 -0.041 RESID 100 (E): N 118.105 118.105 120.399 -2.294 RESID 100 (E): HA 3.983 3.983 4.015 -0.032 RESID 100 (E): C 180.292 180.292 178.914 1.378 RESID 100 (E): CA 59.434 59.434 59.789 -0.355 RESID 100 (E): CB 29.248 29.248 29.319 -0.071 RESID 100 (E): H 8.255 8.255 8.262 -0.007 RESID 101 (R): N 120.780 120.780 119.319 1.461 RESID 101 (R): HA 4.033 4.033 4.158 -0.125 RESID 101 (R): C 180.619 180.619 178.812 1.807 RESID 101 (R): CA 60.797 60.797 58.145 2.652 RESID 101 (R): CB 30.805 30.805 29.922 0.883 RESID 101 (R): H 7.973 7.973 7.803 0.170 RESID 102 (L): N 125.866 125.866 120.828 5.038 RESID 102 (L): HA 4.143 4.143 4.092 0.051 RESID 102 (L): C 178.209 178.209 178.303 -0.094 RESID 102 (L): CA 59.192 59.192 58.032 1.160 RESID 102 (L): CB 41.820 41.820 41.646 0.174 RESID 102 (L): H 8.781 8.781 8.007 0.774 RESID 103 (K): N 118.426 118.426 118.530 -0.104 RESID 103 (K): HA 3.848 3.848 3.865 -0.017 RESID 103 (K): C 179.666 179.666 179.010 0.656 RESID 103 (K): CA 60.600 60.600 60.353 0.247 RESID 103 (K): CB 32.731 32.731 32.121 0.610 RESID 103 (K): H 8.573 8.573 8.038 0.535 RESID 104 (R): N 117.936 117.936 119.789 -1.853 RESID 104 (R): HA 4.050 4.050 4.111 -0.061 RESID 104 (R): C 179.190 179.190 178.665 0.525 RESID 104 (R): CA 59.536 59.536 58.754 0.782 RESID 104 (R): CB 30.050 30.050 30.130 -0.080 RESID 104 (R): H 8.154 8.154 7.883 0.271 RESID 105 (G): N 110.339 110.339 108.395 1.944 RESID 105 (G): C 174.974 174.974 176.154 -1.180 RESID 105 (G): CA 47.706 47.706 47.204 0.502 RESID 105 (G): H 8.265 8.265 8.366 -0.101 RESID 106 (I): N 122.669 122.669 123.178 -0.509 RESID 106 (I): HA 3.721 3.721 3.871 -0.150 RESID 106 (I): C 177.749 177.749 178.202 -0.453 RESID 106 (I): CA 63.111 63.111 63.801 -0.690 RESID 106 (I): CB 36.286 36.286 38.010 -1.724 RESID 106 (I): H 8.028 8.028 7.546 0.482 RESID 107 (I): N 119.626 119.626 119.462 0.164 RESID 107 (I): HA 3.652 3.652 3.634 0.018 RESID 107 (I): C 179.292 179.292 178.050 1.242 RESID 107 (I): CA 65.307 65.307 64.754 0.553 RESID 107 (I): CB 38.409 38.409 37.476 0.933 RESID 107 (I): H 7.481 7.481 7.661 -0.180 RESID 108 (H): N 120.644 120.644 119.664 0.980 RESID 108 (H): HA 4.702 4.702 4.241 0.461 RESID 108 (H): C 177.121 177.121 177.129 -0.008 RESID 108 (H): CA 57.564 57.564 59.376 -1.812 RESID 108 (H): CB 30.444 30.444 30.703 -0.259 RESID 108 (H): H 8.396 8.396 8.309 0.087 RESID 109 (A): N 121.460 121.460 121.739 -0.279 RESID 109 (A): HA 3.908 3.908 3.728 0.180 RESID 109 (A): C 178.810 178.810 179.339 -0.529 RESID 109 (A): CA 55.575 55.575 55.233 0.342 RESID 109 (A): CB 17.599 17.599 18.128 -0.529 RESID 109 (A): H 9.416 9.416 8.314 1.102 RESID 110 (R): N 116.845 116.845 118.949 -2.104 RESID 110 (R): HA 3.733 3.733 4.086 -0.353 RESID 110 (R): C 177.800 177.800 178.372 -0.572 RESID 110 (R): CA 60.431 60.431 58.696 1.735 RESID 110 (R): CB 30.890 30.890 30.064 0.826 RESID 110 (R): H 8.579 8.579 8.426 0.153 RESID 111 (A): N 120.689 120.689 122.219 -1.530 RESID 111 (A): HA 4.160 4.160 4.189 -0.029 RESID 111 (A): C 181.315 181.315 179.850 1.465 RESID 111 (A): CA 55.413 55.413 54.824 0.589 RESID 111 (A): CB 18.066 18.066 18.228 -0.162 RESID 111 (A): H 7.808 7.808 7.488 0.320 RESID 112 (L): N 119.511 119.511 118.789 0.722 RESID 112 (L): C 179.788 179.788 178.845 0.943 RESID 112 (L): CA 57.997 57.997 57.498 0.499 RESID 112 (L): CB 42.873 42.873 41.654 1.219 RESID 112 (L): H 8.308 8.308 7.875 0.433 RESID 113 (V): N 119.879 119.879 117.579 2.300 RESID 113 (V): HA 3.554 3.554 3.724 -0.170 RESID 113 (V): C 178.238 178.238 178.057 0.181 RESID 113 (V): CA 67.641 67.641 66.014 1.627 RESID 113 (V): CB 31.376 31.376 30.932 0.444 RESID 113 (V): H 8.502 8.502 7.944 0.558 RESID 114 (R): N 118.928 118.928 120.464 -1.536 RESID 114 (R): HA 3.989 3.989 4.045 -0.056 RESID 114 (R): C 179.368 179.368 178.134 1.234 RESID 114 (R): CA 60.207 60.207 59.458 0.749 RESID 114 (R): CB 28.572 28.572 30.040 -1.468 RESID 114 (R): H 8.335 8.335 7.926 0.409 RESID 115 (E): N 120.444 120.444 117.379 3.065 RESID 115 (E): HA 4.208 4.208 4.197 0.011 RESID 115 (E): C 178.931 178.931 179.159 -0.228 RESID 115 (E): CA 59.283 59.283 58.907 0.376 RESID 115 (E): CB 29.101 29.101 29.371 -0.270 RESID 115 (E): H 7.971 7.971 8.146 -0.175 RESID 116 (C): N 118.789 118.789 119.269 -0.480 RESID 116 (C): HA 4.107 4.107 4.318 -0.211 RESID 116 (C): C 177.264 177.264 176.614 0.650 RESID 116 (C): CA 62.959 62.959 62.790 0.169 RESID 116 (C): CB 26.607 26.607 27.525 -0.918 RESID 116 (C): H 7.989 7.989 7.632 0.357 RESID 117 (L): N 120.670 120.670 120.883 -0.213 RESID 117 (L): HA 3.948 3.948 3.943 0.005 RESID 117 (L): C 178.291 178.291 178.730 -0.439 RESID 117 (L): CA 57.269 57.269 57.808 -0.539 RESID 117 (L): CB 42.233 42.233 41.611 0.622 RESID 117 (L): H 8.028 8.028 8.079 -0.051 RESID 118 (A): N 122.520 122.520 119.921 2.599 RESID 118 (A): HA 4.204 4.204 4.014 0.190 RESID 118 (A): C 179.805 179.805 179.407 0.398 RESID 118 (A): CA 54.409 54.409 54.896 -0.487 RESID 118 (A): CB 18.370 18.370 18.282 0.088 RESID 118 (A): H 8.000 8.000 7.506 0.494 RESID 119 (E): N 118.901 118.901 116.944 1.957 RESID 119 (E): HA 4.184 4.184 4.025 0.159 RESID 119 (E): C 178.082 178.082 178.363 -0.281 RESID 119 (E): CA 58.452 58.452 58.529 -0.077 RESID 119 (E): CB 29.666 29.666 28.652 1.014 RESID 119 (E): H 8.094 8.094 8.576 -0.482 RESID 120 (T): N 113.828 113.828 115.975 -2.147 RESID 120 (T): HA 4.251 4.251 3.930 0.321 RESID 120 (T): C 176.051 176.051 175.548 0.503 RESID 120 (T): CA 64.664 64.664 66.524 -1.860 RESID 120 (T): CB 69.543 69.543 68.249 1.294 RESID 120 (T): H 7.976 7.976 7.912 0.064 RESID 121 (E): N 121.927 121.927 120.680 1.247 RESID 121 (E): HA 4.244 4.244 4.031 0.213 RESID 121 (E): C 177.730 177.730 178.263 -0.533 RESID 121 (E): CA 57.924 57.924 58.753 -0.829 RESID 121 (E): CB 29.902 29.902 29.905 -0.003 RESID 121 (E): H 8.073 8.073 7.594 0.479 RESID 122 (R): N 120.226 120.226 117.751 2.475 RESID 122 (R): HA 4.254 4.254 3.979 0.275 RESID 122 (R): C 177.289 177.289 177.528 -0.239 RESID 122 (R): CA 57.711 57.711 57.647 0.064 RESID 122 (R): CB 30.822 30.822 30.131 0.691 RESID 122 (R): H 8.081 8.081 7.627 0.454 RESID 123 (N): N 118.062 118.062 118.394 -0.332 RESID 123 (N): HA 4.742 4.742 4.588 0.154 RESID 123 (N): C 175.035 175.035 174.756 0.279 RESID 123 (N): CA 53.720 53.720 53.145 0.575 RESID 123 (N): CB 39.042 39.042 38.835 0.207 RESID 123 (N): H 8.229 8.229 7.969 0.260 RESID 124 (A): N 123.469 123.469 129.324 -5.855 RESID 124 (A): HA 4.392 4.392 4.402 -0.010 RESID 124 (A): C 177.587 177.587 177.122 0.465 RESID 124 (A): CA 52.779 52.779 52.034 0.745 RESID 124 (A): CB 19.365 19.365 17.767 1.598 RESID 124 (A): H 7.989 7.989 8.784 -0.795 RESID 125 (R): N 120.186 120.186 120.492 -0.306 RESID 125 (R): HA 4.486 4.486 4.512 -0.026 RESID 125 (R): C 175.804 175.804 177.112 -1.308 RESID 125 (R): CA 56.252 56.252 55.680 0.572 RESID 125 (R): CB 30.858 30.858 31.203 -0.344 RESID 125 (R): H 8.200 8.200 8.352 -0.152 N HA C CA CB H RESID 60 (M): -5.550 -0.111 0.751 1.136 ----- 0.057 RESID 61 (A): 0.173 -0.208 1.315 0.326 -0.744 0.290 RESID 62 (M): -1.218 -0.299 0.227 0.530 ----- 0.273 RESID 63 (K): 3.671 0.348 -0.438 -1.928 2.087 0.118 RESID 64 (P): ----- 0.044 ----- -0.305 -1.119 ----- RESID 65 (P): ----- 0.028 0.722 0.399 -0.218 ----- RESID 66 (G): 1.456 ----- 1.014 1.210 ----- 0.922 RESID 67 (A): 0.539 -0.272 0.743 0.186 -0.737 -0.076 RESID 68 (Q): -0.454 -0.213 -0.213 0.985 0.050 0.130 RESID 69 (G): 2.523 ----- -1.940 -0.094 ----- 0.306 RESID 70 (S): 0.561 0.100 -2.051 -1.253 1.107 0.094 RESID 71 (Q): 1.323 0.342 -0.715 -0.955 0.677 -0.058 RESID 72 (S): 3.506 0.357 -0.456 -1.800 0.979 0.798 RESID 73 (T): 3.991 -0.204 -0.709 1.016 -0.685 0.748 RESID 74 (Y): -4.110 -0.173 0.467 0.461 -0.292 -0.076 RESID 75 (T): -1.637 0.124 1.545 -0.839 0.140 -0.298 RESID 76 (D): 2.711 0.205 0.707 -0.264 -0.666 0.619 RESID 77 (L): 1.279 0.222 0.296 0.297 0.682 0.943 RESID 78 (L): 0.249 0.220 0.515 0.479 -0.235 0.982 RESID 79 (S): -0.569 0.195 -0.019 -0.227 -0.323 0.364 RESID 80 (V): -0.568 -0.005 0.535 0.076 0.499 0.183 RESID 81 (I): 1.951 0.089 -0.971 1.505 1.446 0.417 RESID 82 (E): 0.449 0.134 1.270 0.091 0.049 0.646 RESID 83 (E): -0.293 0.011 0.032 0.496 -0.364 0.279 RESID 84 (M): -0.396 -0.119 0.901 0.770 1.788 0.070 RESID 85 (G): -0.611 ----- 1.582 1.023 ----- 0.096 RESID 86 (K): 0.475 -0.111 -1.063 0.207 -0.292 0.031 RESID 87 (E): -6.096 1.033 0.912 -3.512 0.333 0.197 RESID 88 (I): 2.314 -0.210 -1.498 2.280 0.494 -0.256 RESID 89 (R): -1.539 0.090 1.270 -0.135 -1.533 1.285 RESID 90 (P): ----- 0.263 0.088 0.146 -1.033 ----- RESID 91 (T): 2.225 0.305 -0.247 0.267 0.655 -0.175 RESID 92 (Y): 0.861 0.619 1.518 -1.594 0.878 0.218 RESID 93 (A): 2.232 -0.080 -0.181 -0.042 -0.617 0.411 RESID 94 (G): 2.096 ----- -0.032 0.753 ----- 0.595 RESID 95 (S): -3.717 0.288 0.045 -0.791 0.414 0.352 RESID 96 (K): 7.290 0.051 0.110 0.030 0.962 1.155 RESID 97 (S): -3.339 0.077 0.856 0.054 -0.506 -0.120 RESID 98 (A): 2.436 -0.126 -1.407 0.525 1.350 -0.513 RESID 99 (M): 0.035 -0.367 0.372 1.759 ----- -0.041 RESID 100 (E): -2.294 -0.032 1.378 -0.355 -0.071 -0.007 RESID 101 (R): 1.461 -0.125 1.807 2.652 0.883 0.170 RESID 102 (L): 5.038 0.051 -0.094 1.160 0.174 0.774 RESID 103 (K): -0.104 -0.017 0.656 0.247 0.610 0.535 RESID 104 (R): -1.853 -0.061 0.525 0.782 -0.080 0.271 RESID 105 (G): 1.944 ----- -1.180 0.502 ----- -0.101 RESID 106 (I): -0.509 -0.150 -0.453 -0.690 -1.724 0.482 RESID 107 (I): 0.164 0.018 1.242 0.553 0.933 -0.180 RESID 108 (H): 0.980 0.461 -0.008 -1.812 -0.259 0.087 RESID 109 (A): -0.279 0.180 -0.529 0.342 -0.529 1.102 RESID 110 (R): -2.104 -0.353 -0.572 1.735 0.826 0.153 RESID 111 (A): -1.530 -0.029 1.465 0.589 -0.162 0.320 RESID 112 (L): 0.722 ----- 0.943 0.499 1.219 0.433 RESID 113 (V): 2.300 -0.170 0.181 1.627 0.444 0.558 RESID 114 (R): -1.536 -0.056 1.234 0.749 -1.468 0.409 RESID 115 (E): 3.065 0.011 -0.228 0.376 -0.270 -0.175 RESID 116 (C): -0.480 -0.211 0.650 0.169 -0.918 0.357 RESID 117 (L): -0.213 0.005 -0.439 -0.539 0.622 -0.051 RESID 118 (A): 2.599 0.190 0.398 -0.487 0.088 0.494 RESID 119 (E): 1.957 0.159 -0.281 -0.077 1.014 -0.482 RESID 120 (T): -2.147 0.321 0.503 -1.860 1.294 0.064 RESID 121 (E): 1.247 0.213 -0.533 -0.829 -0.003 0.479 RESID 122 (R): 2.475 0.275 -0.239 0.064 0.691 0.454 RESID 123 (N): -0.332 0.154 0.279 0.575 0.207 0.260 RESID 124 (A): -5.855 -0.010 0.465 0.745 1.598 -0.795 RESID 125 (R): -0.306 -0.026 -1.308 0.572 -0.344 -0.152 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 63 Average Difference: -0.296 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 61 Average Difference: -0.057 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 66 Average Difference: -0.192 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 67 Average Difference: -0.153 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 59 Average Difference: -0.169 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 63 Average Difference: -0.261 +/- 0.410 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.835 -0.098 RESID 59 (H): C 174.845 174.845 174.964 -0.119 RESID 59 (H): CA 56.432 56.432 55.712 0.721 RESID 59 (H): CB 30.554 30.554 30.779 -0.225 RESID 60 (M): N 121.666 121.666 125.196 -3.530 RESID 60 (M): HA 4.462 4.462 4.383 0.079 RESID 60 (M): C 175.495 175.495 175.757 -0.262 RESID 60 (M): CA 55.475 55.475 55.212 0.263 RESID 60 (M): H 8.324 8.324 8.686 -0.362 RESID 61 (A): N 125.934 125.934 130.705 -4.771 RESID 61 (A): HA 4.347 4.347 4.723 -0.376 RESID 61 (A): C 177.394 177.394 176.495 0.899 RESID 61 (A): CA 52.572 52.572 52.046 0.526 RESID 61 (A): CB 19.475 19.475 19.458 0.017 RESID 61 (A): H 8.438 8.438 8.527 -0.089 RESID 62 (M): N 120.125 120.125 121.215 -1.090 RESID 62 (M): HA 4.489 4.489 4.603 -0.114 RESID 62 (M): C 175.850 175.850 175.389 0.461 RESID 62 (M): CA 55.350 55.350 55.810 -0.460 RESID 62 (M): H 8.369 8.369 8.330 0.039 RESID 63 (K): N 124.280 124.280 126.662 -2.382 RESID 63 (K): HA 4.645 4.645 4.677 -0.032 RESID 63 (K): C 173.722 173.722 174.367 -0.645 RESID 63 (K): CA 54.242 54.242 54.493 -0.251 RESID 63 (K): CB 32.640 32.640 33.584 -0.944 RESID 63 (K): H 8.390 8.390 8.417 -0.027 RESID 64 (P): HA 4.743 4.743 4.550 0.193 RESID 64 (P): CA 61.556 61.556 62.112 -0.556 RESID 64 (P): CB 30.947 30.947 31.252 -0.305 RESID 65 (P): HA 4.463 4.463 4.339 0.124 RESID 65 (P): C 177.677 177.677 177.870 -0.193 RESID 65 (P): CA 63.478 63.478 63.193 0.285 RESID 65 (P): CB 32.089 32.089 31.405 0.684 RESID 66 (G): N 109.177 109.177 112.443 -3.266 RESID 66 (G): C 173.968 173.968 174.823 -0.855 RESID 66 (G): CA 45.248 45.248 46.054 -0.806 RESID 66 (G): H 8.501 8.501 8.537 -0.036 RESID 67 (A): N 123.867 123.867 122.189 1.678 RESID 67 (A): HA 4.388 4.388 4.152 0.236 RESID 67 (A): C 177.984 177.984 178.080 -0.096 RESID 67 (A): CA 52.558 52.558 52.790 -0.232 RESID 67 (A): CB 19.392 19.392 18.529 0.863 RESID 67 (A): H 8.224 8.224 7.681 0.543 RESID 68 (Q): N 119.754 119.754 120.422 -0.668 RESID 68 (Q): HA 4.389 4.389 4.135 0.254 RESID 68 (Q): C 176.666 176.666 176.258 0.408 RESID 68 (Q): CA 56.258 56.258 55.916 0.342 RESID 68 (Q): CB 29.511 29.511 29.159 0.352 RESID 68 (Q): H 8.540 8.540 7.577 0.963 RESID 69 (G): N 110.258 110.258 114.924 -4.666 RESID 69 (G): C 174.333 174.333 174.569 -0.236 RESID 69 (G): CA 45.516 45.516 44.704 0.812 RESID 69 (G): H 8.516 8.516 8.732 -0.216 RESID 70 (S): N 116.141 116.141 115.967 0.174 RESID 70 (S): HA 4.504 4.504 4.307 0.197 RESID 70 (S): C 174.792 174.792 175.890 -1.098 RESID 70 (S): CA 58.792 58.792 60.401 -1.609 RESID 70 (S): CB 64.011 64.011 63.598 0.413 RESID 70 (S): H 8.387 8.387 8.583 -0.196 RESID 71 (Q): N 122.245 122.245 119.512 2.733 RESID 71 (Q): HA 4.404 4.404 4.453 -0.049 RESID 71 (Q): C 176.805 176.805 176.997 -0.192 RESID 71 (Q): CA 57.233 57.233 56.103 1.130 RESID 71 (Q): CB 29.111 29.111 28.015 1.096 RESID 71 (Q): H 8.639 8.639 8.729 -0.090 RESID 72 (S): N 116.778 116.778 115.738 1.040 RESID 72 (S): HA 4.536 4.536 4.264 0.272 RESID 72 (S): C 175.305 175.305 176.244 -0.939 RESID 72 (S): CA 59.356 59.356 61.796 -2.440 RESID 72 (S): CB 63.977 63.977 62.771 1.206 RESID 72 (S): H 8.516 8.516 7.713 0.803 RESID 73 (T): N 119.063 119.063 117.393 1.670 RESID 73 (T): HA 4.045 4.045 4.110 -0.065 RESID 73 (T): C 176.016 176.016 176.252 -0.236 RESID 73 (T): CA 65.705 65.705 65.520 0.185 RESID 73 (T): CB 68.743 68.743 68.675 0.068 RESID 73 (T): H 8.305 8.305 8.323 -0.018 RESID 74 (Y): N 118.707 118.707 120.642 -1.935 RESID 74 (Y): HA 4.274 4.274 4.459 -0.185 RESID 74 (Y): C 177.613 177.613 177.105 0.508 RESID 74 (Y): CA 61.104 61.104 59.866 1.238 RESID 74 (Y): CB 38.117 38.117 38.042 0.075 RESID 74 (Y): H 7.905 7.905 8.422 -0.517 RESID 75 (T): N 114.583 114.583 116.564 -1.981 RESID 75 (T): HA 3.992 3.992 3.889 0.103 RESID 75 (T): C 177.381 177.381 175.815 1.566 RESID 75 (T): CA 66.363 66.363 67.125 -0.762 RESID 75 (T): CB 68.324 68.324 68.381 -0.057 RESID 75 (T): H 8.027 8.027 7.889 0.138 RESID 76 (D): N 124.495 124.495 122.305 2.190 RESID 76 (D): HA 4.497 4.497 4.351 0.146 RESID 76 (D): C 178.510 178.510 178.063 0.447 RESID 76 (D): CA 57.287 57.287 57.359 -0.072 RESID 76 (D): CB 40.229 40.229 40.978 -0.749 RESID 76 (D): H 8.293 8.293 7.970 0.323 RESID 77 (L): N 121.803 121.803 120.588 1.215 RESID 77 (L): HA 4.003 4.003 3.887 0.116 RESID 77 (L): C 177.976 177.976 177.947 0.029 RESID 77 (L): CA 58.024 58.024 57.881 0.143 RESID 77 (L): CB 41.922 41.922 41.678 0.244 RESID 77 (L): H 8.301 8.301 7.654 0.647 RESID 78 (L): N 119.070 119.070 118.561 0.509 RESID 78 (L): HA 4.037 4.037 3.835 0.202 RESID 78 (L): C 179.095 179.095 178.636 0.459 RESID 78 (L): CA 58.646 58.646 57.845 0.801 RESID 78 (L): CB 41.317 41.317 41.371 -0.054 RESID 78 (L): H 8.380 8.380 7.519 0.861 RESID 79 (S): N 114.297 114.297 114.634 -0.337 RESID 79 (S): HA 4.337 4.337 4.228 0.109 RESID 79 (S): C 176.729 176.729 176.630 0.099 RESID 79 (S): CA 62.031 62.031 61.839 0.192 RESID 79 (S): CB 62.761 62.761 62.797 -0.036 RESID 79 (S): H 7.976 7.976 7.637 0.339 RESID 80 (V): N 122.776 122.776 123.333 -0.557 RESID 80 (V): HA 3.861 3.861 3.899 -0.038 RESID 80 (V): C 178.463 178.463 177.416 1.047 RESID 80 (V): CA 66.195 66.195 65.923 0.272 RESID 80 (V): CB 31.912 31.912 31.145 0.767 RESID 80 (V): H 8.126 8.126 7.810 0.316 RESID 81 (I): N 121.312 121.312 119.229 2.083 RESID 81 (I): HA 3.795 3.795 3.700 0.095 RESID 81 (I): C 177.475 177.475 178.206 -0.731 RESID 81 (I): CA 65.125 65.125 63.238 1.887 RESID 81 (I): CB 37.730 37.730 36.126 1.604 RESID 81 (I): H 8.236 8.236 7.668 0.568 RESID 82 (E): N 119.637 119.637 120.510 -0.873 RESID 82 (E): HA 4.159 4.159 4.033 0.126 RESID 82 (E): C 180.592 180.592 178.650 1.942 RESID 82 (E): CA 59.178 59.178 59.362 -0.184 RESID 82 (E): CB 29.267 29.267 29.490 -0.223 RESID 82 (E): H 8.326 8.326 7.724 0.602 RESID 83 (E): N 119.955 119.955 119.243 0.712 RESID 83 (E): HA 4.059 4.059 4.021 0.038 RESID 83 (E): C 179.428 179.428 179.314 0.114 RESID 83 (E): CA 59.590 59.590 59.284 0.306 RESID 83 (E): CB 29.271 29.271 29.713 -0.442 RESID 83 (E): H 8.383 8.383 7.877 0.506 RESID 84 (M): N 118.367 118.367 115.652 2.715 RESID 84 (M): HA 4.066 4.066 4.415 -0.349 RESID 84 (M): C 179.303 179.303 178.362 0.941 RESID 84 (M): CA 60.047 60.047 58.521 1.526 RESID 84 (M): CB 34.431 34.431 32.484 1.947 RESID 84 (M): H 8.335 8.335 8.196 0.139 RESID 85 (G): N 104.067 104.067 107.563 -3.496 RESID 85 (G): C 176.612 176.612 175.527 1.085 RESID 85 (G): CA 47.543 47.543 46.847 0.696 RESID 85 (G): H 8.219 8.219 7.919 0.300 RESID 86 (K): N 119.651 119.651 118.818 0.833 RESID 86 (K): HA 4.273 4.273 4.261 0.012 RESID 86 (K): C 177.390 177.390 178.734 -1.344 RESID 86 (K): CA 58.481 58.481 58.591 -0.110 RESID 86 (K): CB 32.594 32.594 32.502 0.092 RESID 86 (K): H 7.585 7.585 7.817 -0.232 RESID 87 (E): N 114.250 114.250 119.585 -5.335 RESID 87 (E): HA 5.185 5.185 4.224 0.961 RESID 87 (E): C 179.381 179.381 178.398 0.983 RESID 87 (E): CA 54.803 54.803 57.103 -2.300 RESID 87 (E): CB 29.632 29.632 28.543 1.089 RESID 87 (E): H 7.710 7.710 7.644 0.066 RESID 88 (I): N 122.587 122.587 121.038 1.549 RESID 88 (I): HA 3.476 3.476 3.663 -0.187 RESID 88 (I): C 175.990 175.990 177.632 -1.642 RESID 88 (I): CA 67.511 67.511 65.242 2.269 RESID 88 (I): CB 37.958 37.958 37.503 0.455 RESID 88 (I): H 7.471 7.471 7.626 -0.155 RESID 89 (R): N 118.954 118.954 120.266 -1.312 RESID 89 (R): HA 4.369 4.369 4.228 0.141 RESID 89 (R): C 176.834 176.834 175.630 1.204 RESID 89 (R): CA 61.389 61.389 61.522 -0.133 RESID 89 (R): CB 26.898 26.898 28.518 -1.620 RESID 89 (R): H 8.983 8.983 7.726 1.257 RESID 90 (P): HA 4.537 4.537 4.367 0.170 RESID 90 (P): C 178.848 178.848 178.446 0.402 RESID 90 (P): CA 65.970 65.970 65.608 0.362 RESID 90 (P): CB 30.262 30.262 31.278 -1.016 RESID 91 (T): N 118.284 118.284 116.603 1.681 RESID 91 (T): HA 4.461 4.461 4.259 0.202 RESID 91 (T): C 176.982 176.982 177.037 -0.055 RESID 91 (T): CA 67.247 67.247 67.339 -0.092 RESID 91 (T): CB 69.454 69.454 68.606 0.848 RESID 91 (T): H 7.734 7.734 7.847 -0.113 RESID 92 (Y): N 123.739 123.739 122.813 0.926 RESID 92 (Y): HA 4.844 4.844 4.261 0.583 RESID 92 (Y): C 177.320 177.320 176.293 1.027 RESID 92 (Y): CA 58.808 58.808 60.314 -1.506 RESID 92 (Y): CB 39.201 39.201 38.397 0.804 RESID 92 (Y): H 8.420 8.420 8.235 0.185 RESID 93 (A): N 120.159 120.159 118.098 2.061 RESID 93 (A): HA 4.171 4.171 4.369 -0.198 RESID 93 (A): C 177.685 177.685 177.619 0.066 RESID 93 (A): CA 51.979 51.979 51.817 0.162 RESID 93 (A): CB 18.511 18.511 18.840 -0.329 RESID 93 (A): H 7.929 7.929 7.541 0.388 RESID 94 (G): N 108.770 108.770 107.127 1.643 RESID 94 (G): C 174.896 174.896 174.987 -0.091 RESID 94 (G): CA 45.882 45.882 45.026 0.856 RESID 94 (G): H 8.311 8.311 7.682 0.629 RESID 95 (S): N 115.316 115.316 119.714 -4.398 RESID 95 (S): HA 4.774 4.774 4.562 0.212 RESID 95 (S): C 175.089 175.089 175.168 -0.079 RESID 95 (S): CA 57.083 57.083 57.969 -0.886 RESID 95 (S): CB 62.543 62.543 62.918 -0.375 RESID 95 (S): H 8.363 8.363 7.869 0.494 RESID 96 (K): N 134.180 134.180 127.871 6.309 RESID 96 (K): HA 3.984 3.984 4.050 -0.066 RESID 96 (K): C 178.195 178.195 178.491 -0.296 RESID 96 (K): CA 59.897 59.897 59.307 0.590 RESID 96 (K): CB 32.947 32.947 31.857 1.090 RESID 96 (K): H 9.099 9.099 8.297 0.802 RESID 97 (S): N 113.650 113.650 115.572 -1.922 RESID 97 (S): HA 4.230 4.230 4.230 0.000 RESID 97 (S): C 177.304 177.304 175.899 1.405 RESID 97 (S): CA 61.152 61.152 60.798 0.354 RESID 97 (S): CB 62.101 62.101 62.362 -0.261 RESID 97 (S): H 8.383 8.383 8.443 -0.060 RESID 98 (A): N 126.790 126.790 123.578 3.212 RESID 98 (A): HA 4.027 4.027 4.220 -0.193 RESID 98 (A): C 178.317 178.317 179.616 -1.299 RESID 98 (A): CA 55.307 55.307 54.626 0.681 RESID 98 (A): CB 19.758 19.758 18.396 1.361 RESID 98 (A): H 7.771 7.771 8.114 -0.343 RESID 99 (M): N 119.910 119.910 119.910 0.000 RESID 99 (M): HA 3.944 3.944 4.215 -0.271 RESID 99 (M): C 178.584 178.584 178.131 0.453 RESID 99 (M): CA 59.584 59.584 58.102 1.482 RESID 99 (M): H 7.856 7.856 7.955 -0.099 RESID 100 (E): N 118.105 118.105 119.268 -1.163 RESID 100 (E): HA 3.983 3.983 3.995 -0.012 RESID 100 (E): C 180.292 180.292 178.915 1.377 RESID 100 (E): CA 59.434 59.434 59.565 -0.131 RESID 100 (E): CB 29.248 29.248 29.529 -0.281 RESID 100 (E): H 8.255 8.255 8.209 0.046 RESID 101 (R): N 120.780 120.780 119.362 1.418 RESID 101 (R): HA 4.033 4.033 4.207 -0.174 RESID 101 (R): C 180.619 180.619 178.824 1.795 RESID 101 (R): CA 60.797 60.797 58.672 2.125 RESID 101 (R): CB 30.805 30.805 30.245 0.560 RESID 101 (R): H 7.973 7.973 7.477 0.496 RESID 102 (L): N 125.866 125.866 121.647 4.219 RESID 102 (L): HA 4.143 4.143 4.224 -0.081 RESID 102 (L): C 178.209 178.209 178.018 0.191 RESID 102 (L): CA 59.192 59.192 57.756 1.436 RESID 102 (L): CB 41.820 41.820 41.980 -0.160 RESID 102 (L): H 8.781 8.781 8.187 0.594 RESID 103 (K): N 118.426 118.426 118.876 -0.450 RESID 103 (K): HA 3.848 3.848 3.927 -0.079 RESID 103 (K): C 179.666 179.666 178.889 0.777 RESID 103 (K): CA 60.600 60.600 60.003 0.597 RESID 103 (K): CB 32.731 32.731 32.042 0.689 RESID 103 (K): H 8.573 8.573 8.121 0.452 RESID 104 (R): N 117.936 117.936 119.966 -2.030 RESID 104 (R): HA 4.050 4.050 4.067 -0.017 RESID 104 (R): C 179.190 179.190 178.468 0.722 RESID 104 (R): CA 59.536 59.536 59.227 0.309 RESID 104 (R): CB 30.050 30.050 30.037 0.013 RESID 104 (R): H 8.154 8.154 8.015 0.139 RESID 105 (G): N 110.339 110.339 107.986 2.353 RESID 105 (G): C 174.974 174.974 176.312 -1.338 RESID 105 (G): CA 47.706 47.706 47.292 0.414 RESID 105 (G): H 8.265 8.265 8.040 0.225 RESID 106 (I): N 122.669 122.669 122.914 -0.245 RESID 106 (I): HA 3.721 3.721 3.883 -0.162 RESID 106 (I): C 177.749 177.749 178.155 -0.406 RESID 106 (I): CA 63.111 63.111 63.449 -0.338 RESID 106 (I): CB 36.286 36.286 37.989 -1.703 RESID 106 (I): H 8.028 8.028 7.478 0.550 RESID 107 (I): N 119.626 119.626 120.295 -0.669 RESID 107 (I): HA 3.652 3.652 3.525 0.127 RESID 107 (I): C 179.292 179.292 177.867 1.425 RESID 107 (I): CA 65.307 65.307 65.983 -0.676 RESID 107 (I): CB 38.409 38.409 37.583 0.826 RESID 107 (I): H 7.481 7.481 7.999 -0.518 RESID 108 (H): N 120.644 120.644 119.563 1.081 RESID 108 (H): HA 4.702 4.702 4.160 0.542 RESID 108 (H): C 177.121 177.121 177.190 -0.069 RESID 108 (H): CA 57.564 57.564 59.479 -1.915 RESID 108 (H): CB 30.444 30.444 30.501 -0.057 RESID 108 (H): H 8.396 8.396 8.396 -0.000 RESID 109 (A): N 121.460 121.460 121.082 0.378 RESID 109 (A): HA 3.908 3.908 3.884 0.024 RESID 109 (A): C 178.810 178.810 179.173 -0.363 RESID 109 (A): CA 55.575 55.575 55.344 0.231 RESID 109 (A): CB 17.599 17.599 18.320 -0.721 RESID 109 (A): H 9.416 9.416 8.125 1.291 RESID 110 (R): N 116.845 116.845 119.385 -2.540 RESID 110 (R): HA 3.733 3.733 4.065 -0.332 RESID 110 (R): C 177.800 177.800 178.366 -0.566 RESID 110 (R): CA 60.431 60.431 59.204 1.227 RESID 110 (R): CB 30.890 30.890 30.321 0.569 RESID 110 (R): H 8.579 8.579 8.366 0.213 RESID 111 (A): N 120.689 120.689 122.322 -1.633 RESID 111 (A): HA 4.160 4.160 4.134 0.026 RESID 111 (A): C 181.315 181.315 179.802 1.513 RESID 111 (A): CA 55.413 55.413 55.015 0.398 RESID 111 (A): CB 18.066 18.066 18.116 -0.050 RESID 111 (A): H 7.808 7.808 7.801 0.007 RESID 112 (L): N 119.511 119.511 119.750 -0.239 RESID 112 (L): C 179.788 179.788 179.528 0.260 RESID 112 (L): CA 57.997 57.997 57.521 0.476 RESID 112 (L): CB 42.873 42.873 41.988 0.885 RESID 112 (L): H 8.308 8.308 7.583 0.725 RESID 113 (V): N 119.879 119.879 117.570 2.309 RESID 113 (V): HA 3.554 3.554 3.664 -0.110 RESID 113 (V): C 178.238 178.238 178.247 -0.009 RESID 113 (V): CA 67.641 67.641 66.010 1.631 RESID 113 (V): CB 31.376 31.376 30.988 0.388 RESID 113 (V): H 8.502 8.502 8.257 0.245 RESID 114 (R): N 118.928 118.928 120.186 -1.258 RESID 114 (R): HA 3.989 3.989 3.990 -0.001 RESID 114 (R): C 179.368 179.368 178.308 1.060 RESID 114 (R): CA 60.207 60.207 59.041 1.166 RESID 114 (R): CB 28.572 28.572 29.839 -1.267 RESID 114 (R): H 8.335 8.335 8.202 0.133 RESID 115 (E): N 120.444 120.444 118.458 1.986 RESID 115 (E): HA 4.208 4.208 4.130 0.078 RESID 115 (E): C 178.931 178.931 179.384 -0.453 RESID 115 (E): CA 59.283 59.283 58.878 0.405 RESID 115 (E): CB 29.101 29.101 29.232 -0.131 RESID 115 (E): H 7.971 7.971 8.074 -0.103 RESID 116 (C): N 118.789 118.789 118.780 0.009 RESID 116 (C): HA 4.107 4.107 4.339 -0.232 RESID 116 (C): C 177.264 177.264 176.324 0.940 RESID 116 (C): CA 62.959 62.959 62.230 0.729 RESID 116 (C): CB 26.607 26.607 27.227 -0.620 RESID 116 (C): H 7.989 7.989 7.875 0.114 RESID 117 (L): N 120.670 120.670 121.226 -0.556 RESID 117 (L): HA 3.948 3.948 3.816 0.132 RESID 117 (L): C 178.291 178.291 178.463 -0.172 RESID 117 (L): CA 57.269 57.269 57.945 -0.676 RESID 117 (L): CB 42.233 42.233 41.278 0.955 RESID 117 (L): H 8.028 8.028 8.097 -0.069 RESID 118 (A): N 122.520 122.520 121.492 1.028 RESID 118 (A): HA 4.204 4.204 3.969 0.235 RESID 118 (A): C 179.805 179.805 178.601 1.204 RESID 118 (A): CA 54.409 54.409 55.078 -0.669 RESID 118 (A): CB 18.370 18.370 18.157 0.213 RESID 118 (A): H 8.000 8.000 7.570 0.430 RESID 119 (E): N 118.901 118.901 115.950 2.951 RESID 119 (E): HA 4.184 4.184 4.207 -0.023 RESID 119 (E): C 178.082 178.082 178.979 -0.897 RESID 119 (E): CA 58.452 58.452 58.339 0.113 RESID 119 (E): CB 29.666 29.666 29.491 0.175 RESID 119 (E): H 8.094 8.094 7.899 0.195 RESID 120 (T): N 113.828 113.828 117.527 -3.699 RESID 120 (T): HA 4.251 4.251 4.071 0.180 RESID 120 (T): C 176.051 176.051 175.658 0.393 RESID 120 (T): CA 64.664 64.664 65.511 -0.847 RESID 120 (T): CB 69.543 69.543 68.447 1.096 RESID 120 (T): H 7.976 7.976 8.114 -0.138 RESID 121 (E): N 121.927 121.927 119.991 1.936 RESID 121 (E): HA 4.244 4.244 4.096 0.148 RESID 121 (E): C 177.730 177.730 177.900 -0.170 RESID 121 (E): CA 57.924 57.924 58.388 -0.464 RESID 121 (E): CB 29.902 29.902 29.396 0.506 RESID 121 (E): H 8.073 8.073 7.688 0.385 RESID 122 (R): N 120.226 120.226 117.128 3.098 RESID 122 (R): HA 4.254 4.254 4.173 0.081 RESID 122 (R): C 177.289 177.289 176.577 0.712 RESID 122 (R): CA 57.711 57.711 56.517 1.194 RESID 122 (R): CB 30.822 30.822 30.626 0.196 RESID 122 (R): H 8.081 8.081 7.423 0.658 RESID 123 (N): N 118.062 118.062 118.823 -0.761 RESID 123 (N): HA 4.742 4.742 4.588 0.154 RESID 123 (N): C 175.035 175.035 174.194 0.841 RESID 123 (N): CA 53.720 53.720 54.056 -0.336 RESID 123 (N): CB 39.042 39.042 39.254 -0.212 RESID 123 (N): H 8.229 8.229 7.636 0.593 RESID 124 (A): N 123.469 123.469 124.601 -1.132 RESID 124 (A): HA 4.392 4.392 4.445 -0.053 RESID 124 (A): C 177.587 177.587 176.298 1.289 RESID 124 (A): CA 52.779 52.779 51.227 1.552 RESID 124 (A): CB 19.365 19.365 19.170 0.195 RESID 124 (A): H 7.989 7.989 8.247 -0.258 RESID 125 (R): N 120.186 120.186 121.958 -1.772 RESID 125 (R): HA 4.486 4.486 4.431 0.055 RESID 125 (R): C 175.804 175.804 176.517 -0.713 RESID 125 (R): CA 56.252 56.252 56.235 0.017 RESID 125 (R): CB 30.858 30.858 31.202 -0.344 RESID 125 (R): H 8.200 8.200 8.174 0.026 N HA C CA CB H RESID 60 (M): -3.530 0.079 -0.262 0.263 ----- -0.362 RESID 61 (A): -4.771 -0.376 0.899 0.526 0.017 -0.089 RESID 62 (M): -1.090 -0.114 0.461 -0.460 ----- 0.039 RESID 63 (K): -2.382 -0.032 -0.645 -0.251 -0.944 -0.027 RESID 64 (P): ----- 0.193 ----- -0.556 -0.305 ----- RESID 65 (P): ----- 0.124 -0.193 0.285 0.684 ----- RESID 66 (G): -3.266 ----- -0.855 -0.806 ----- -0.036 RESID 67 (A): 1.678 0.236 -0.096 -0.232 0.863 0.543 RESID 68 (Q): -0.668 0.254 0.408 0.342 0.352 0.963 RESID 69 (G): -4.666 ----- -0.236 0.812 ----- -0.216 RESID 70 (S): 0.174 0.197 -1.098 -1.609 0.413 -0.196 RESID 71 (Q): 2.733 -0.049 -0.192 1.130 1.096 -0.090 RESID 72 (S): 1.040 0.272 -0.939 -2.440 1.206 0.803 RESID 73 (T): 1.670 -0.065 -0.236 0.185 0.068 -0.018 RESID 74 (Y): -1.935 -0.185 0.508 1.238 0.075 -0.517 RESID 75 (T): -1.981 0.103 1.566 -0.762 -0.057 0.138 RESID 76 (D): 2.190 0.146 0.447 -0.072 -0.749 0.323 RESID 77 (L): 1.215 0.116 0.029 0.143 0.244 0.647 RESID 78 (L): 0.509 0.202 0.459 0.801 -0.054 0.861 RESID 79 (S): -0.337 0.109 0.099 0.192 -0.036 0.339 RESID 80 (V): -0.557 -0.038 1.047 0.272 0.767 0.316 RESID 81 (I): 2.083 0.095 -0.731 1.887 1.604 0.568 RESID 82 (E): -0.873 0.126 1.942 -0.184 -0.223 0.602 RESID 83 (E): 0.712 0.038 0.114 0.306 -0.442 0.506 RESID 84 (M): 2.715 -0.349 0.941 1.526 1.947 0.139 RESID 85 (G): -3.496 ----- 1.085 0.696 ----- 0.300 RESID 86 (K): 0.833 0.012 -1.344 -0.110 0.092 -0.232 RESID 87 (E): -5.335 0.961 0.983 -2.300 1.089 0.066 RESID 88 (I): 1.549 -0.187 -1.642 2.269 0.455 -0.155 RESID 89 (R): -1.312 0.141 1.204 -0.133 -1.620 1.257 RESID 90 (P): ----- 0.170 0.402 0.362 -1.016 ----- RESID 91 (T): 1.681 0.202 -0.055 -0.092 0.848 -0.113 RESID 92 (Y): 0.926 0.583 1.027 -1.506 0.804 0.185 RESID 93 (A): 2.061 -0.198 0.066 0.162 -0.329 0.388 RESID 94 (G): 1.643 ----- -0.091 0.856 ----- 0.629 RESID 95 (S): -4.398 0.212 -0.079 -0.886 -0.375 0.494 RESID 96 (K): 6.309 -0.066 -0.296 0.590 1.090 0.802 RESID 97 (S): -1.922 0.000 1.405 0.354 -0.261 -0.060 RESID 98 (A): 3.212 -0.193 -1.299 0.681 1.361 -0.343 RESID 99 (M): 0.000 -0.271 0.453 1.482 ----- -0.099 RESID 100 (E): -1.163 -0.012 1.377 -0.131 -0.281 0.046 RESID 101 (R): 1.418 -0.174 1.795 2.125 0.560 0.496 RESID 102 (L): 4.219 -0.081 0.191 1.436 -0.160 0.594 RESID 103 (K): -0.450 -0.079 0.777 0.597 0.689 0.452 RESID 104 (R): -2.030 -0.017 0.722 0.309 0.013 0.139 RESID 105 (G): 2.353 ----- -1.338 0.414 ----- 0.225 RESID 106 (I): -0.245 -0.162 -0.406 -0.338 -1.703 0.550 RESID 107 (I): -0.669 0.127 1.425 -0.676 0.826 -0.518 RESID 108 (H): 1.081 0.542 -0.069 -1.915 -0.057 -0.000 RESID 109 (A): 0.378 0.024 -0.363 0.231 -0.721 1.291 RESID 110 (R): -2.540 -0.332 -0.566 1.227 0.569 0.213 RESID 111 (A): -1.633 0.026 1.513 0.398 -0.050 0.007 RESID 112 (L): -0.239 ----- 0.260 0.476 0.885 0.725 RESID 113 (V): 2.309 -0.110 -0.009 1.631 0.388 0.245 RESID 114 (R): -1.258 -0.001 1.060 1.166 -1.267 0.133 RESID 115 (E): 1.986 0.078 -0.453 0.405 -0.131 -0.103 RESID 116 (C): 0.009 -0.232 0.940 0.729 -0.620 0.114 RESID 117 (L): -0.556 0.132 -0.172 -0.676 0.955 -0.069 RESID 118 (A): 1.028 0.235 1.204 -0.669 0.213 0.430 RESID 119 (E): 2.951 -0.023 -0.897 0.113 0.175 0.195 RESID 120 (T): -3.699 0.180 0.393 -0.847 1.096 -0.138 RESID 121 (E): 1.936 0.148 -0.170 -0.464 0.506 0.385 RESID 122 (R): 3.098 0.081 0.712 1.194 0.196 0.658 RESID 123 (N): -0.761 0.154 0.841 -0.336 -0.212 0.593 RESID 124 (A): -1.132 -0.053 1.289 1.552 0.195 -0.258 RESID 125 (R): -1.772 0.055 -0.713 0.017 -0.344 0.026 DATA CS_STAT_INFO N RMS: 2.327 ppm Count: 63 Average Difference: 0.047 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 61 Average Difference: -0.047 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 66 Average Difference: -0.219 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 67 Average Difference: -0.204 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.757 ppm Count: 59 Average Difference: -0.172 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 63 Average Difference: -0.235 +/- 0.397 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.804 -0.067 RESID 59 (H): C 174.845 174.845 173.888 0.957 RESID 59 (H): CA 56.432 56.432 55.488 0.944 RESID 59 (H): CB 30.554 30.554 31.742 -1.188 RESID 60 (M): N 121.666 121.666 122.341 -0.675 RESID 60 (M): HA 4.462 4.462 4.489 -0.027 RESID 60 (M): C 175.495 175.495 176.071 -0.576 RESID 60 (M): CA 55.475 55.475 55.120 0.355 RESID 60 (M): H 8.324 8.324 8.684 -0.360 RESID 61 (A): N 125.934 125.934 124.391 1.543 RESID 61 (A): HA 4.347 4.347 4.438 -0.091 RESID 61 (A): C 177.394 177.394 177.931 -0.537 RESID 61 (A): CA 52.572 52.572 52.221 0.351 RESID 61 (A): CB 19.475 19.475 19.486 -0.011 RESID 61 (A): H 8.438 8.438 8.065 0.373 RESID 62 (M): N 120.125 120.125 119.675 0.450 RESID 62 (M): HA 4.489 4.489 4.367 0.122 RESID 62 (M): C 175.850 175.850 175.433 0.417 RESID 62 (M): CA 55.350 55.350 55.715 -0.365 RESID 62 (M): H 8.369 8.369 7.866 0.503 RESID 63 (K): N 124.280 124.280 122.286 1.994 RESID 63 (K): HA 4.645 4.645 4.212 0.433 RESID 63 (K): C 173.722 173.722 174.316 -0.594 RESID 63 (K): CA 54.242 54.242 56.149 -1.907 RESID 63 (K): CB 32.640 32.640 30.727 1.913 RESID 63 (K): H 8.390 8.390 8.516 -0.126 RESID 64 (P): HA 4.743 4.743 4.716 0.027 RESID 64 (P): CA 61.556 61.556 61.186 0.370 RESID 64 (P): CB 30.947 30.947 31.924 -0.977 RESID 65 (P): HA 4.463 4.463 4.333 0.130 RESID 65 (P): C 177.677 177.677 177.437 0.240 RESID 65 (P): CA 63.478 63.478 63.338 0.140 RESID 65 (P): CB 32.089 32.089 31.731 0.358 RESID 66 (G): N 109.177 109.177 112.609 -3.432 RESID 66 (G): C 173.968 173.968 173.378 0.590 RESID 66 (G): CA 45.248 45.248 44.861 0.387 RESID 66 (G): H 8.501 8.501 8.453 0.048 RESID 67 (A): N 123.867 123.867 127.915 -4.048 RESID 67 (A): HA 4.388 4.388 4.613 -0.225 RESID 67 (A): C 177.984 177.984 177.864 0.120 RESID 67 (A): CA 52.558 52.558 52.272 0.286 RESID 67 (A): CB 19.392 19.392 20.203 -0.811 RESID 67 (A): H 8.224 8.224 7.928 0.296 RESID 68 (Q): N 119.754 119.754 126.159 -6.405 RESID 68 (Q): HA 4.389 4.389 4.112 0.277 RESID 68 (Q): C 176.666 176.666 177.115 -0.449 RESID 68 (Q): CA 56.258 56.258 56.254 0.004 RESID 68 (Q): CB 29.511 29.511 28.864 0.647 RESID 68 (Q): H 8.540 8.540 8.658 -0.118 RESID 69 (G): N 110.258 110.258 109.851 0.407 RESID 69 (G): C 174.333 174.333 174.812 -0.479 RESID 69 (G): CA 45.516 45.516 45.008 0.508 RESID 69 (G): H 8.516 8.516 8.234 0.282 RESID 70 (S): N 116.141 116.141 114.576 1.565 RESID 70 (S): HA 4.504 4.504 4.275 0.229 RESID 70 (S): C 174.792 174.792 176.074 -1.282 RESID 70 (S): CA 58.792 58.792 60.085 -1.293 RESID 70 (S): CB 64.011 64.011 63.642 0.370 RESID 70 (S): H 8.387 8.387 8.355 0.032 RESID 71 (Q): N 122.245 122.245 119.980 2.265 RESID 71 (Q): HA 4.404 4.404 4.543 -0.139 RESID 71 (Q): C 176.805 176.805 177.643 -0.838 RESID 71 (Q): CA 57.233 57.233 56.275 0.958 RESID 71 (Q): CB 29.111 29.111 28.746 0.365 RESID 71 (Q): H 8.639 8.639 8.573 0.066 RESID 72 (S): N 116.778 116.778 116.706 0.072 RESID 72 (S): HA 4.536 4.536 4.142 0.394 RESID 72 (S): C 175.305 175.305 176.336 -1.031 RESID 72 (S): CA 59.356 59.356 61.614 -2.257 RESID 72 (S): CB 63.977 63.977 62.678 1.299 RESID 72 (S): H 8.516 8.516 8.202 0.314 RESID 73 (T): N 119.063 119.063 116.809 2.254 RESID 73 (T): HA 4.045 4.045 4.037 0.008 RESID 73 (T): C 176.016 176.016 176.756 -0.740 RESID 73 (T): CA 65.705 65.705 66.142 -0.437 RESID 73 (T): CB 68.743 68.743 68.790 -0.048 RESID 73 (T): H 8.305 8.305 8.454 -0.149 RESID 74 (Y): N 118.707 118.707 120.540 -1.833 RESID 74 (Y): HA 4.274 4.274 4.499 -0.225 RESID 74 (Y): C 177.613 177.613 177.452 0.161 RESID 74 (Y): CA 61.104 61.104 58.913 2.191 RESID 74 (Y): CB 38.117 38.117 38.302 -0.185 RESID 74 (Y): H 7.905 7.905 7.858 0.047 RESID 75 (T): N 114.583 114.583 116.614 -2.031 RESID 75 (T): HA 3.992 3.992 3.957 0.035 RESID 75 (T): C 177.381 177.381 176.595 0.786 RESID 75 (T): CA 66.363 66.363 66.931 -0.568 RESID 75 (T): CB 68.324 68.324 68.406 -0.082 RESID 75 (T): H 8.027 8.027 8.159 -0.132 RESID 76 (D): N 124.495 124.495 122.545 1.950 RESID 76 (D): HA 4.497 4.497 4.418 0.079 RESID 76 (D): C 178.510 178.510 178.114 0.396 RESID 76 (D): CA 57.287 57.287 57.989 -0.702 RESID 76 (D): CB 40.229 40.229 40.836 -0.607 RESID 76 (D): H 8.293 8.293 8.514 -0.221 RESID 77 (L): N 121.803 121.803 121.318 0.485 RESID 77 (L): HA 4.003 4.003 4.010 -0.007 RESID 77 (L): C 177.976 177.976 177.853 0.123 RESID 77 (L): CA 58.024 58.024 57.679 0.345 RESID 77 (L): CB 41.922 41.922 41.715 0.207 RESID 77 (L): H 8.301 8.301 7.349 0.951 RESID 78 (L): N 119.070 119.070 118.933 0.137 RESID 78 (L): HA 4.037 4.037 3.832 0.205 RESID 78 (L): C 179.095 179.095 178.865 0.230 RESID 78 (L): CA 58.646 58.646 57.998 0.648 RESID 78 (L): CB 41.317 41.317 41.166 0.151 RESID 78 (L): H 8.380 8.380 7.743 0.637 RESID 79 (S): N 114.297 114.297 113.507 0.790 RESID 79 (S): HA 4.337 4.337 4.226 0.111 RESID 79 (S): C 176.729 176.729 176.607 0.122 RESID 79 (S): CA 62.031 62.031 61.160 0.870 RESID 79 (S): CB 62.761 62.761 62.911 -0.150 RESID 79 (S): H 7.976 7.976 7.628 0.348 RESID 80 (V): N 122.776 122.776 122.610 0.166 RESID 80 (V): HA 3.861 3.861 3.644 0.217 RESID 80 (V): C 178.463 178.463 177.762 0.701 RESID 80 (V): CA 66.195 66.195 66.765 -0.570 RESID 80 (V): CB 31.912 31.912 31.610 0.302 RESID 80 (V): H 8.126 8.126 8.046 0.080 RESID 81 (I): N 121.312 121.312 119.216 2.096 RESID 81 (I): HA 3.795 3.795 3.709 0.086 RESID 81 (I): C 177.475 177.475 178.417 -0.942 RESID 81 (I): CA 65.125 65.125 63.695 1.430 RESID 81 (I): CB 37.730 37.730 36.112 1.618 RESID 81 (I): H 8.236 8.236 8.056 0.180 RESID 82 (E): N 119.637 119.637 120.008 -0.371 RESID 82 (E): HA 4.159 4.159 3.985 0.174 RESID 82 (E): C 180.592 180.592 179.093 1.499 RESID 82 (E): CA 59.178 59.178 59.347 -0.169 RESID 82 (E): CB 29.267 29.267 29.321 -0.054 RESID 82 (E): H 8.326 8.326 7.692 0.634 RESID 83 (E): N 119.955 119.955 118.324 1.631 RESID 83 (E): HA 4.059 4.059 4.077 -0.018 RESID 83 (E): C 179.428 179.428 179.239 0.189 RESID 83 (E): CA 59.590 59.590 58.441 1.149 RESID 83 (E): CB 29.271 29.271 29.309 -0.038 RESID 83 (E): H 8.383 8.383 7.955 0.428 RESID 84 (M): N 118.367 118.367 118.717 -0.350 RESID 84 (M): HA 4.066 4.066 4.044 0.022 RESID 84 (M): C 179.303 179.303 178.617 0.686 RESID 84 (M): CA 60.047 60.047 59.484 0.563 RESID 84 (M): CB 34.431 34.431 32.507 1.924 RESID 84 (M): H 8.335 8.335 8.447 -0.112 RESID 85 (G): N 104.067 104.067 104.360 -0.293 RESID 85 (G): C 176.612 176.612 174.874 1.738 RESID 85 (G): CA 47.543 47.543 46.655 0.888 RESID 85 (G): H 8.219 8.219 7.986 0.233 RESID 86 (K): N 119.651 119.651 119.293 0.358 RESID 86 (K): HA 4.273 4.273 4.359 -0.086 RESID 86 (K): C 177.390 177.390 178.911 -1.521 RESID 86 (K): CA 58.481 58.481 58.663 -0.182 RESID 86 (K): CB 32.594 32.594 32.761 -0.167 RESID 86 (K): H 7.585 7.585 7.307 0.278 RESID 87 (E): N 114.250 114.250 119.729 -5.479 RESID 87 (E): HA 5.185 5.185 4.192 0.993 RESID 87 (E): C 179.381 179.381 178.560 0.821 RESID 87 (E): CA 54.803 54.803 57.733 -2.929 RESID 87 (E): CB 29.632 29.632 28.784 0.848 RESID 87 (E): H 7.710 7.710 7.791 -0.081 RESID 88 (I): N 122.587 122.587 120.410 2.177 RESID 88 (I): HA 3.476 3.476 3.745 -0.269 RESID 88 (I): C 175.990 175.990 177.745 -1.755 RESID 88 (I): CA 67.511 67.511 64.796 2.715 RESID 88 (I): CB 37.958 37.958 37.566 0.392 RESID 88 (I): H 7.471 7.471 7.527 -0.056 RESID 89 (R): N 118.954 118.954 120.898 -1.944 RESID 89 (R): HA 4.369 4.369 4.304 0.065 RESID 89 (R): C 176.834 176.834 175.442 1.392 RESID 89 (R): CA 61.389 61.389 60.313 1.075 RESID 89 (R): CB 26.898 26.898 27.892 -0.994 RESID 89 (R): H 8.983 8.983 7.677 1.306 RESID 90 (P): HA 4.537 4.537 4.366 0.171 RESID 90 (P): C 178.848 178.848 178.246 0.602 RESID 90 (P): CA 65.970 65.970 65.533 0.437 RESID 90 (P): CB 30.262 30.262 31.264 -1.002 RESID 91 (T): N 118.284 118.284 116.371 1.913 RESID 91 (T): HA 4.461 4.461 4.235 0.226 RESID 91 (T): C 176.982 176.982 177.119 -0.137 RESID 91 (T): CA 67.247 67.247 67.406 -0.159 RESID 91 (T): CB 69.454 69.454 68.628 0.826 RESID 91 (T): H 7.734 7.734 7.742 -0.008 RESID 92 (Y): N 123.739 123.739 122.821 0.918 RESID 92 (Y): HA 4.844 4.844 4.279 0.565 RESID 92 (Y): C 177.320 177.320 176.450 0.870 RESID 92 (Y): CA 58.808 58.808 60.237 -1.429 RESID 92 (Y): CB 39.201 39.201 38.359 0.842 RESID 92 (Y): H 8.420 8.420 8.298 0.122 RESID 93 (A): N 120.159 120.159 118.105 2.054 RESID 93 (A): HA 4.171 4.171 4.276 -0.105 RESID 93 (A): C 177.685 177.685 177.961 -0.276 RESID 93 (A): CA 51.979 51.979 52.088 -0.109 RESID 93 (A): CB 18.511 18.511 18.825 -0.314 RESID 93 (A): H 7.929 7.929 7.616 0.313 RESID 94 (G): N 108.770 108.770 106.501 2.269 RESID 94 (G): C 174.896 174.896 175.037 -0.141 RESID 94 (G): CA 45.882 45.882 45.114 0.768 RESID 94 (G): H 8.311 8.311 7.686 0.625 RESID 95 (S): N 115.316 115.316 119.002 -3.686 RESID 95 (S): HA 4.774 4.774 4.456 0.318 RESID 95 (S): C 175.089 175.089 175.068 0.021 RESID 95 (S): CA 57.083 57.083 57.773 -0.690 RESID 95 (S): CB 62.543 62.543 62.343 0.200 RESID 95 (S): H 8.363 8.363 7.853 0.510 RESID 96 (K): N 134.180 134.180 128.700 5.480 RESID 96 (K): HA 3.984 3.984 3.898 0.086 RESID 96 (K): C 178.195 178.195 178.445 -0.250 RESID 96 (K): CA 59.897 59.897 59.216 0.681 RESID 96 (K): CB 32.947 32.947 31.392 1.555 RESID 96 (K): H 9.099 9.099 8.182 0.917 RESID 97 (S): N 113.650 113.650 116.184 -2.534 RESID 97 (S): HA 4.230 4.230 4.405 -0.175 RESID 97 (S): C 177.304 177.304 176.649 0.655 RESID 97 (S): CA 61.152 61.152 62.241 -1.089 RESID 97 (S): CB 62.101 62.101 62.764 -0.663 RESID 97 (S): H 8.383 8.383 8.436 -0.053 RESID 98 (A): N 126.790 126.790 124.925 1.865 RESID 98 (A): HA 4.027 4.027 4.128 -0.101 RESID 98 (A): C 178.317 178.317 179.321 -1.004 RESID 98 (A): CA 55.307 55.307 54.600 0.707 RESID 98 (A): CB 19.758 19.758 18.512 1.246 RESID 98 (A): H 7.771 7.771 7.550 0.221 RESID 99 (M): N 119.910 119.910 119.742 0.168 RESID 99 (M): HA 3.944 3.944 4.171 -0.227 RESID 99 (M): C 178.584 178.584 178.244 0.340 RESID 99 (M): CA 59.584 59.584 58.071 1.513 RESID 99 (M): H 7.856 7.856 7.636 0.220 RESID 100 (E): N 118.105 118.105 118.974 -0.869 RESID 100 (E): HA 3.983 3.983 3.952 0.031 RESID 100 (E): C 180.292 180.292 179.092 1.200 RESID 100 (E): CA 59.434 59.434 59.523 -0.090 RESID 100 (E): CB 29.248 29.248 29.268 -0.020 RESID 100 (E): H 8.255 8.255 8.319 -0.064 RESID 101 (R): N 120.780 120.780 119.716 1.064 RESID 101 (R): HA 4.033 4.033 4.205 -0.172 RESID 101 (R): C 180.619 180.619 178.743 1.876 RESID 101 (R): CA 60.797 60.797 57.965 2.832 RESID 101 (R): CB 30.805 30.805 29.823 0.982 RESID 101 (R): H 7.973 7.973 7.640 0.333 RESID 102 (L): N 125.866 125.866 121.705 4.161 RESID 102 (L): HA 4.143 4.143 4.122 0.021 RESID 102 (L): C 178.209 178.209 178.172 0.037 RESID 102 (L): CA 59.192 59.192 58.130 1.062 RESID 102 (L): CB 41.820 41.820 41.917 -0.097 RESID 102 (L): H 8.781 8.781 8.202 0.579 RESID 103 (K): N 118.426 118.426 118.413 0.013 RESID 103 (K): HA 3.848 3.848 3.934 -0.086 RESID 103 (K): C 179.666 179.666 178.932 0.734 RESID 103 (K): CA 60.600 60.600 60.083 0.517 RESID 103 (K): CB 32.731 32.731 32.116 0.615 RESID 103 (K): H 8.573 8.573 8.059 0.514 RESID 104 (R): N 117.936 117.936 120.278 -2.342 RESID 104 (R): HA 4.050 4.050 4.060 -0.010 RESID 104 (R): C 179.190 179.190 178.487 0.703 RESID 104 (R): CA 59.536 59.536 59.356 0.180 RESID 104 (R): CB 30.050 30.050 29.996 0.054 RESID 104 (R): H 8.154 8.154 8.025 0.129 RESID 105 (G): N 110.339 110.339 107.862 2.477 RESID 105 (G): C 174.974 174.974 176.330 -1.356 RESID 105 (G): CA 47.706 47.706 47.152 0.554 RESID 105 (G): H 8.265 8.265 8.038 0.227 RESID 106 (I): N 122.669 122.669 123.404 -0.735 RESID 106 (I): HA 3.721 3.721 3.866 -0.145 RESID 106 (I): C 177.749 177.749 178.267 -0.518 RESID 106 (I): CA 63.111 63.111 63.670 -0.559 RESID 106 (I): CB 36.286 36.286 38.008 -1.722 RESID 106 (I): H 8.028 8.028 7.660 0.368 RESID 107 (I): N 119.626 119.626 119.723 -0.097 RESID 107 (I): HA 3.652 3.652 3.524 0.128 RESID 107 (I): C 179.292 179.292 178.045 1.247 RESID 107 (I): CA 65.307 65.307 65.892 -0.585 RESID 107 (I): CB 38.409 38.409 37.593 0.816 RESID 107 (I): H 7.481 7.481 8.049 -0.568 RESID 108 (H): N 120.644 120.644 119.384 1.260 RESID 108 (H): HA 4.702 4.702 4.159 0.543 RESID 108 (H): C 177.121 177.121 177.086 0.035 RESID 108 (H): CA 57.564 57.564 59.459 -1.895 RESID 108 (H): CB 30.444 30.444 30.775 -0.331 RESID 108 (H): H 8.396 8.396 8.303 0.093 RESID 109 (A): N 121.460 121.460 121.950 -0.490 RESID 109 (A): HA 3.908 3.908 3.735 0.173 RESID 109 (A): C 178.810 178.810 179.090 -0.280 RESID 109 (A): CA 55.575 55.575 55.203 0.373 RESID 109 (A): CB 17.599 17.599 18.149 -0.550 RESID 109 (A): H 9.416 9.416 8.503 0.913 RESID 110 (R): N 116.845 116.845 119.454 -2.609 RESID 110 (R): HA 3.733 3.733 4.056 -0.323 RESID 110 (R): C 177.800 177.800 178.183 -0.383 RESID 110 (R): CA 60.431 60.431 58.851 1.580 RESID 110 (R): CB 30.890 30.890 29.907 0.983 RESID 110 (R): H 8.579 8.579 8.269 0.310 RESID 111 (A): N 120.689 120.689 122.326 -1.637 RESID 111 (A): HA 4.160 4.160 4.111 0.049 RESID 111 (A): C 181.315 181.315 179.917 1.398 RESID 111 (A): CA 55.413 55.413 54.990 0.423 RESID 111 (A): CB 18.066 18.066 18.078 -0.011 RESID 111 (A): H 7.808 7.808 7.530 0.278 RESID 112 (L): N 119.511 119.511 118.466 1.045 RESID 112 (L): C 179.788 179.788 179.297 0.491 RESID 112 (L): CA 57.997 57.997 57.612 0.385 RESID 112 (L): CB 42.873 42.873 41.707 1.166 RESID 112 (L): H 8.308 8.308 7.793 0.515 RESID 113 (V): N 119.879 119.879 117.970 1.909 RESID 113 (V): HA 3.554 3.554 3.511 0.043 RESID 113 (V): C 178.238 178.238 177.871 0.367 RESID 113 (V): CA 67.641 67.641 66.329 1.312 RESID 113 (V): CB 31.376 31.376 31.423 -0.047 RESID 113 (V): H 8.502 8.502 7.764 0.738 RESID 114 (R): N 118.928 118.928 120.165 -1.237 RESID 114 (R): HA 3.989 3.989 3.896 0.093 RESID 114 (R): C 179.368 179.368 178.207 1.161 RESID 114 (R): CA 60.207 60.207 59.534 0.673 RESID 114 (R): CB 28.572 28.572 29.935 -1.363 RESID 114 (R): H 8.335 8.335 7.973 0.362 RESID 115 (E): N 120.444 120.444 117.364 3.080 RESID 115 (E): HA 4.208 4.208 4.099 0.109 RESID 115 (E): C 178.931 178.931 179.018 -0.087 RESID 115 (E): CA 59.283 59.283 58.961 0.322 RESID 115 (E): CB 29.101 29.101 29.024 0.077 RESID 115 (E): H 7.971 7.971 8.197 -0.226 RESID 116 (C): N 118.789 118.789 118.616 0.173 RESID 116 (C): HA 4.107 4.107 4.145 -0.038 RESID 116 (C): C 177.264 177.264 176.940 0.324 RESID 116 (C): CA 62.959 62.959 62.960 -0.001 RESID 116 (C): CB 26.607 26.607 27.711 -1.104 RESID 116 (C): H 7.989 7.989 7.438 0.551 RESID 117 (L): N 120.670 120.670 121.093 -0.423 RESID 117 (L): HA 3.948 3.948 3.735 0.213 RESID 117 (L): C 178.291 178.291 178.934 -0.643 RESID 117 (L): CA 57.269 57.269 58.152 -0.883 RESID 117 (L): CB 42.233 42.233 41.497 0.736 RESID 117 (L): H 8.028 8.028 8.226 -0.198 RESID 118 (A): N 122.520 122.520 120.191 2.329 RESID 118 (A): HA 4.204 4.204 3.966 0.238 RESID 118 (A): C 179.805 179.805 178.359 1.446 RESID 118 (A): CA 54.409 54.409 54.980 -0.571 RESID 118 (A): CB 18.370 18.370 18.258 0.112 RESID 118 (A): H 8.000 8.000 7.554 0.446 RESID 119 (E): N 118.901 118.901 116.587 2.314 RESID 119 (E): HA 4.184 4.184 4.261 -0.077 RESID 119 (E): C 178.082 178.082 178.917 -0.835 RESID 119 (E): CA 58.452 58.452 58.068 0.384 RESID 119 (E): CB 29.666 29.666 29.816 -0.150 RESID 119 (E): H 8.094 8.094 7.822 0.272 RESID 120 (T): N 113.828 113.828 117.597 -3.769 RESID 120 (T): HA 4.251 4.251 4.145 0.106 RESID 120 (T): C 176.051 176.051 176.365 -0.314 RESID 120 (T): CA 64.664 64.664 65.348 -0.684 RESID 120 (T): CB 69.543 69.543 68.561 0.982 RESID 120 (T): H 7.976 7.976 8.345 -0.369 RESID 121 (E): N 121.927 121.927 123.072 -1.145 RESID 121 (E): HA 4.244 4.244 4.011 0.233 RESID 121 (E): C 177.730 177.730 177.543 0.187 RESID 121 (E): CA 57.924 57.924 58.683 -0.759 RESID 121 (E): CB 29.902 29.902 29.232 0.670 RESID 121 (E): H 8.073 8.073 7.914 0.159 RESID 122 (R): N 120.226 120.226 116.680 3.546 RESID 122 (R): HA 4.254 4.254 4.225 0.029 RESID 122 (R): C 177.289 177.289 176.945 0.344 RESID 122 (R): CA 57.711 57.711 55.646 2.065 RESID 122 (R): CB 30.822 30.822 29.794 1.028 RESID 122 (R): H 8.081 8.081 7.454 0.627 RESID 123 (N): N 118.062 118.062 119.018 -0.956 RESID 123 (N): HA 4.742 4.742 4.611 0.131 RESID 123 (N): C 175.035 175.035 175.480 -0.445 RESID 123 (N): CA 53.720 53.720 53.537 0.183 RESID 123 (N): CB 39.042 39.042 39.631 -0.589 RESID 123 (N): H 8.229 8.229 7.527 0.702 RESID 124 (A): N 123.469 123.469 128.693 -5.224 RESID 124 (A): HA 4.392 4.392 4.350 0.042 RESID 124 (A): C 177.587 177.587 177.398 0.189 RESID 124 (A): CA 52.779 52.779 52.636 0.143 RESID 124 (A): CB 19.365 19.365 17.804 1.561 RESID 124 (A): H 7.989 7.989 8.793 -0.804 RESID 125 (R): N 120.186 120.186 122.476 -2.290 RESID 125 (R): HA 4.486 4.486 4.327 0.159 RESID 125 (R): C 175.804 175.804 176.447 -0.643 RESID 125 (R): CA 56.252 56.252 56.668 -0.416 RESID 125 (R): CB 30.858 30.858 30.900 -0.042 RESID 125 (R): H 8.200 8.200 8.391 -0.191 N HA C CA CB H RESID 60 (M): -0.675 -0.027 -0.576 0.355 ----- -0.360 RESID 61 (A): 1.543 -0.091 -0.537 0.351 -0.011 0.373 RESID 62 (M): 0.450 0.122 0.417 -0.365 ----- 0.503 RESID 63 (K): 1.994 0.433 -0.594 -1.907 1.913 -0.126 RESID 64 (P): ----- 0.027 ----- 0.370 -0.977 ----- RESID 65 (P): ----- 0.130 0.240 0.140 0.358 ----- RESID 66 (G): -3.432 ----- 0.590 0.387 ----- 0.048 RESID 67 (A): -4.048 -0.225 0.120 0.286 -0.811 0.296 RESID 68 (Q): -6.405 0.277 -0.449 0.004 0.647 -0.118 RESID 69 (G): 0.407 ----- -0.479 0.508 ----- 0.282 RESID 70 (S): 1.565 0.229 -1.282 -1.293 0.370 0.032 RESID 71 (Q): 2.265 -0.139 -0.838 0.958 0.365 0.066 RESID 72 (S): 0.072 0.394 -1.031 -2.257 1.299 0.314 RESID 73 (T): 2.254 0.008 -0.740 -0.437 -0.048 -0.149 RESID 74 (Y): -1.833 -0.225 0.161 2.191 -0.185 0.047 RESID 75 (T): -2.031 0.035 0.786 -0.568 -0.082 -0.132 RESID 76 (D): 1.950 0.079 0.396 -0.702 -0.607 -0.221 RESID 77 (L): 0.485 -0.007 0.123 0.345 0.207 0.951 RESID 78 (L): 0.137 0.205 0.230 0.648 0.151 0.637 RESID 79 (S): 0.790 0.111 0.122 0.870 -0.150 0.348 RESID 80 (V): 0.166 0.217 0.701 -0.570 0.302 0.080 RESID 81 (I): 2.096 0.086 -0.942 1.430 1.618 0.180 RESID 82 (E): -0.371 0.174 1.499 -0.169 -0.054 0.634 RESID 83 (E): 1.631 -0.018 0.189 1.149 -0.038 0.428 RESID 84 (M): -0.350 0.022 0.686 0.563 1.924 -0.112 RESID 85 (G): -0.293 ----- 1.738 0.888 ----- 0.233 RESID 86 (K): 0.358 -0.086 -1.521 -0.182 -0.167 0.278 RESID 87 (E): -5.479 0.993 0.821 -2.929 0.848 -0.081 RESID 88 (I): 2.177 -0.269 -1.755 2.715 0.392 -0.056 RESID 89 (R): -1.944 0.065 1.392 1.075 -0.994 1.306 RESID 90 (P): ----- 0.171 0.602 0.437 -1.002 ----- RESID 91 (T): 1.913 0.226 -0.137 -0.159 0.826 -0.008 RESID 92 (Y): 0.918 0.565 0.870 -1.429 0.842 0.122 RESID 93 (A): 2.054 -0.105 -0.276 -0.109 -0.314 0.313 RESID 94 (G): 2.269 ----- -0.141 0.768 ----- 0.625 RESID 95 (S): -3.686 0.318 0.021 -0.690 0.200 0.510 RESID 96 (K): 5.480 0.086 -0.250 0.681 1.555 0.917 RESID 97 (S): -2.534 -0.175 0.655 -1.089 -0.663 -0.053 RESID 98 (A): 1.865 -0.101 -1.004 0.707 1.246 0.221 RESID 99 (M): 0.168 -0.227 0.340 1.513 ----- 0.220 RESID 100 (E): -0.869 0.031 1.200 -0.090 -0.020 -0.064 RESID 101 (R): 1.064 -0.172 1.876 2.832 0.982 0.333 RESID 102 (L): 4.161 0.021 0.037 1.062 -0.097 0.579 RESID 103 (K): 0.013 -0.086 0.734 0.517 0.615 0.514 RESID 104 (R): -2.342 -0.010 0.703 0.180 0.054 0.129 RESID 105 (G): 2.477 ----- -1.356 0.554 ----- 0.227 RESID 106 (I): -0.735 -0.145 -0.518 -0.559 -1.722 0.368 RESID 107 (I): -0.097 0.128 1.247 -0.585 0.816 -0.568 RESID 108 (H): 1.260 0.543 0.035 -1.895 -0.331 0.093 RESID 109 (A): -0.490 0.173 -0.280 0.373 -0.550 0.913 RESID 110 (R): -2.609 -0.323 -0.383 1.580 0.983 0.310 RESID 111 (A): -1.637 0.049 1.398 0.423 -0.011 0.278 RESID 112 (L): 1.045 ----- 0.491 0.385 1.166 0.515 RESID 113 (V): 1.909 0.043 0.367 1.312 -0.047 0.738 RESID 114 (R): -1.237 0.093 1.161 0.673 -1.363 0.362 RESID 115 (E): 3.080 0.109 -0.087 0.322 0.077 -0.226 RESID 116 (C): 0.173 -0.038 0.324 -0.001 -1.104 0.551 RESID 117 (L): -0.423 0.213 -0.643 -0.883 0.736 -0.198 RESID 118 (A): 2.329 0.238 1.446 -0.571 0.112 0.446 RESID 119 (E): 2.314 -0.077 -0.835 0.384 -0.150 0.272 RESID 120 (T): -3.769 0.106 -0.314 -0.684 0.982 -0.369 RESID 121 (E): -1.145 0.233 0.187 -0.759 0.670 0.159 RESID 122 (R): 3.546 0.029 0.344 2.065 1.028 0.627 RESID 123 (N): -0.956 0.131 -0.445 0.183 -0.589 0.702 RESID 124 (A): -5.224 0.042 0.189 0.143 1.561 -0.804 RESID 125 (R): -2.290 0.159 -0.643 -0.416 -0.042 -0.191 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 63 Average Difference: -0.023 +/- 2.361 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 61 Average Difference: -0.077 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 66 Average Difference: -0.111 +/- 0.811 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 67 Average Difference: -0.179 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 59 Average Difference: -0.195 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 63 Average Difference: -0.226 +/- 0.379 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.715 0.022 RESID 59 (H): C 174.845 174.845 173.949 0.896 RESID 59 (H): CA 56.432 56.432 55.800 0.632 RESID 59 (H): CB 30.554 30.554 30.709 -0.155 RESID 60 (M): N 121.666 121.666 122.250 -0.584 RESID 60 (M): HA 4.462 4.462 4.516 -0.054 RESID 60 (M): C 175.495 175.495 175.994 -0.499 RESID 60 (M): CA 55.475 55.475 54.081 1.394 RESID 60 (M): H 8.324 8.324 8.161 0.163 RESID 61 (A): N 125.934 125.934 130.006 -4.072 RESID 61 (A): HA 4.347 4.347 4.429 -0.082 RESID 61 (A): C 177.394 177.394 176.936 0.458 RESID 61 (A): CA 52.572 52.572 51.710 0.862 RESID 61 (A): CB 19.475 19.475 18.382 1.093 RESID 61 (A): H 8.438 8.438 8.708 -0.270 RESID 62 (M): N 120.125 120.125 122.329 -2.204 RESID 62 (M): HA 4.489 4.489 4.354 0.135 RESID 62 (M): C 175.850 175.850 175.873 -0.023 RESID 62 (M): CA 55.350 55.350 56.231 -0.881 RESID 62 (M): H 8.369 8.369 8.044 0.325 RESID 63 (K): N 124.280 124.280 125.631 -1.351 RESID 63 (K): HA 4.645 4.645 4.697 -0.052 RESID 63 (K): C 173.722 173.722 174.123 -0.401 RESID 63 (K): CA 54.242 54.242 54.085 0.157 RESID 63 (K): CB 32.640 32.640 32.331 0.309 RESID 63 (K): H 8.390 8.390 8.588 -0.198 RESID 64 (P): HA 4.743 4.743 4.688 0.055 RESID 64 (P): CA 61.556 61.556 62.049 -0.493 RESID 64 (P): CB 30.947 30.947 31.592 -0.645 RESID 65 (P): HA 4.463 4.463 4.491 -0.028 RESID 65 (P): C 177.677 177.677 176.720 0.957 RESID 65 (P): CA 63.478 63.478 62.899 0.579 RESID 65 (P): CB 32.089 32.089 32.481 -0.392 RESID 66 (G): N 109.177 109.177 109.686 -0.509 RESID 66 (G): C 173.968 173.968 173.784 0.184 RESID 66 (G): CA 45.248 45.248 44.336 0.912 RESID 66 (G): H 8.501 8.501 8.554 -0.053 RESID 67 (A): N 123.867 123.867 121.233 2.634 RESID 67 (A): HA 4.388 4.388 4.477 -0.089 RESID 67 (A): C 177.984 177.984 177.561 0.423 RESID 67 (A): CA 52.558 52.558 51.503 1.055 RESID 67 (A): CB 19.392 19.392 19.809 -0.417 RESID 67 (A): H 8.224 8.224 8.319 -0.095 RESID 68 (Q): N 119.754 119.754 121.670 -1.916 RESID 68 (Q): HA 4.389 4.389 4.232 0.157 RESID 68 (Q): C 176.666 176.666 176.661 0.005 RESID 68 (Q): CA 56.258 56.258 56.354 -0.096 RESID 68 (Q): CB 29.511 29.511 29.082 0.429 RESID 68 (Q): H 8.540 8.540 8.617 -0.077 RESID 69 (G): N 110.258 110.258 114.522 -4.264 RESID 69 (G): C 174.333 174.333 174.371 -0.038 RESID 69 (G): CA 45.516 45.516 44.690 0.826 RESID 69 (G): H 8.516 8.516 8.925 -0.409 RESID 70 (S): N 116.141 116.141 117.078 -0.937 RESID 70 (S): HA 4.504 4.504 4.688 -0.184 RESID 70 (S): C 174.792 174.792 175.123 -0.331 RESID 70 (S): CA 58.792 58.792 57.541 1.251 RESID 70 (S): CB 64.011 64.011 64.349 -0.338 RESID 70 (S): H 8.387 8.387 7.956 0.431 RESID 71 (Q): N 122.245 122.245 121.004 1.241 RESID 71 (Q): HA 4.404 4.404 3.891 0.513 RESID 71 (Q): C 176.805 176.805 174.945 1.860 RESID 71 (Q): CA 57.233 57.233 57.002 0.231 RESID 71 (Q): CB 29.111 29.111 27.029 2.082 RESID 71 (Q): H 8.639 8.639 9.003 -0.364 RESID 72 (S): N 116.778 116.778 113.374 3.404 RESID 72 (S): HA 4.536 4.536 4.285 0.251 RESID 72 (S): C 175.305 175.305 176.552 -1.247 RESID 72 (S): CA 59.356 59.356 61.472 -2.116 RESID 72 (S): CB 63.977 63.977 62.958 1.020 RESID 72 (S): H 8.516 8.516 8.507 0.009 RESID 73 (T): N 119.063 119.063 117.553 1.510 RESID 73 (T): HA 4.045 4.045 4.460 -0.415 RESID 73 (T): C 176.016 176.016 176.376 -0.360 RESID 73 (T): CA 65.705 65.705 64.023 1.682 RESID 73 (T): CB 68.743 68.743 68.868 -0.125 RESID 73 (T): H 8.305 8.305 8.333 -0.028 RESID 74 (Y): N 118.707 118.707 121.882 -3.175 RESID 74 (Y): HA 4.274 4.274 4.378 -0.104 RESID 74 (Y): C 177.613 177.613 177.644 -0.031 RESID 74 (Y): CA 61.104 61.104 60.999 0.105 RESID 74 (Y): CB 38.117 38.117 38.730 -0.613 RESID 74 (Y): H 7.905 7.905 8.204 -0.299 RESID 75 (T): N 114.583 114.583 115.585 -1.002 RESID 75 (T): HA 3.992 3.992 4.022 -0.030 RESID 75 (T): C 177.381 177.381 176.289 1.092 RESID 75 (T): CA 66.363 66.363 66.546 -0.183 RESID 75 (T): CB 68.324 68.324 68.061 0.263 RESID 75 (T): H 8.027 8.027 7.865 0.162 RESID 76 (D): N 124.495 124.495 122.148 2.347 RESID 76 (D): HA 4.497 4.497 4.368 0.129 RESID 76 (D): C 178.510 178.510 178.134 0.376 RESID 76 (D): CA 57.287 57.287 58.089 -0.802 RESID 76 (D): CB 40.229 40.229 40.325 -0.096 RESID 76 (D): H 8.293 8.293 7.657 0.636 RESID 77 (L): N 121.803 121.803 120.482 1.321 RESID 77 (L): HA 4.003 4.003 3.887 0.116 RESID 77 (L): C 177.976 177.976 177.792 0.184 RESID 77 (L): CA 58.024 58.024 57.788 0.236 RESID 77 (L): CB 41.922 41.922 41.569 0.353 RESID 77 (L): H 8.301 8.301 7.119 1.182 RESID 78 (L): N 119.070 119.070 118.702 0.368 RESID 78 (L): HA 4.037 4.037 3.859 0.178 RESID 78 (L): C 179.095 179.095 178.818 0.277 RESID 78 (L): CA 58.646 58.646 57.854 0.792 RESID 78 (L): CB 41.317 41.317 41.278 0.039 RESID 78 (L): H 8.380 8.380 7.410 0.970 RESID 79 (S): N 114.297 114.297 114.457 -0.160 RESID 79 (S): HA 4.337 4.337 4.242 0.095 RESID 79 (S): C 176.729 176.729 176.798 -0.069 RESID 79 (S): CA 62.031 62.031 61.527 0.504 RESID 79 (S): CB 62.761 62.761 62.900 -0.139 RESID 79 (S): H 7.976 7.976 7.823 0.153 RESID 80 (V): N 122.776 122.776 122.927 -0.151 RESID 80 (V): HA 3.861 3.861 4.010 -0.148 RESID 80 (V): C 178.463 178.463 178.120 0.343 RESID 80 (V): CA 66.195 66.195 66.080 0.115 RESID 80 (V): CB 31.912 31.912 31.039 0.873 RESID 80 (V): H 8.126 8.126 8.085 0.041 RESID 81 (I): N 121.312 121.312 119.310 2.002 RESID 81 (I): HA 3.795 3.795 3.726 0.069 RESID 81 (I): C 177.475 177.475 178.413 -0.938 RESID 81 (I): CA 65.125 65.125 63.702 1.423 RESID 81 (I): CB 37.730 37.730 36.090 1.640 RESID 81 (I): H 8.236 8.236 7.659 0.577 RESID 82 (E): N 119.637 119.637 119.937 -0.300 RESID 82 (E): HA 4.159 4.159 4.022 0.137 RESID 82 (E): C 180.592 180.592 179.014 1.578 RESID 82 (E): CA 59.178 59.178 58.934 0.244 RESID 82 (E): CB 29.267 29.267 29.223 0.044 RESID 82 (E): H 8.326 8.326 7.680 0.646 RESID 83 (E): N 119.955 119.955 119.415 0.540 RESID 83 (E): HA 4.059 4.059 3.987 0.072 RESID 83 (E): C 179.428 179.428 179.171 0.257 RESID 83 (E): CA 59.590 59.590 59.178 0.412 RESID 83 (E): CB 29.271 29.271 29.658 -0.387 RESID 83 (E): H 8.383 8.383 7.997 0.386 RESID 84 (M): N 118.367 118.367 117.986 0.381 RESID 84 (M): HA 4.066 4.066 4.123 -0.057 RESID 84 (M): C 179.303 179.303 178.495 0.808 RESID 84 (M): CA 60.047 60.047 59.107 0.940 RESID 84 (M): CB 34.431 34.431 32.718 1.714 RESID 84 (M): H 8.335 8.335 8.049 0.286 RESID 85 (G): N 104.067 104.067 105.016 -0.949 RESID 85 (G): C 176.612 176.612 175.059 1.553 RESID 85 (G): CA 47.543 47.543 46.703 0.840 RESID 85 (G): H 8.219 8.219 8.018 0.201 RESID 86 (K): N 119.651 119.651 118.708 0.943 RESID 86 (K): HA 4.273 4.273 4.395 -0.122 RESID 86 (K): C 177.390 177.390 177.395 -0.005 RESID 86 (K): CA 58.481 58.481 57.879 0.602 RESID 86 (K): CB 32.594 32.594 32.593 0.001 RESID 86 (K): H 7.585 7.585 7.352 0.233 RESID 87 (E): N 114.250 114.250 117.278 -3.028 RESID 87 (E): HA 5.185 5.185 4.315 0.870 RESID 87 (E): C 179.381 179.381 178.383 0.998 RESID 87 (E): CA 54.803 54.803 56.948 -2.145 RESID 87 (E): CB 29.632 29.632 29.886 -0.254 RESID 87 (E): H 7.710 7.710 7.612 0.098 RESID 88 (I): N 122.587 122.587 120.572 2.015 RESID 88 (I): HA 3.476 3.476 3.694 -0.218 RESID 88 (I): C 175.990 175.990 177.695 -1.705 RESID 88 (I): CA 67.511 67.511 65.590 1.921 RESID 88 (I): CB 37.958 37.958 37.469 0.489 RESID 88 (I): H 7.471 7.471 7.478 -0.007 RESID 89 (R): N 118.954 118.954 120.196 -1.242 RESID 89 (R): HA 4.369 4.369 4.243 0.126 RESID 89 (R): C 176.834 176.834 175.388 1.446 RESID 89 (R): CA 61.389 61.389 61.475 -0.086 RESID 89 (R): CB 26.898 26.898 28.297 -1.399 RESID 89 (R): H 8.983 8.983 8.552 0.431 RESID 90 (P): HA 4.537 4.537 4.287 0.250 RESID 90 (P): C 178.848 178.848 178.808 0.040 RESID 90 (P): CA 65.970 65.970 65.796 0.174 RESID 90 (P): CB 30.262 30.262 31.236 -0.975 RESID 91 (T): N 118.284 118.284 116.347 1.937 RESID 91 (T): HA 4.461 4.461 4.232 0.229 RESID 91 (T): C 176.982 176.982 177.328 -0.346 RESID 91 (T): CA 67.247 67.247 66.982 0.265 RESID 91 (T): CB 69.454 69.454 68.810 0.644 RESID 91 (T): H 7.734 7.734 8.017 -0.283 RESID 92 (Y): N 123.739 123.739 123.161 0.578 RESID 92 (Y): HA 4.844 4.844 4.225 0.619 RESID 92 (Y): C 177.320 177.320 175.999 1.321 RESID 92 (Y): CA 58.808 58.808 60.605 -1.797 RESID 92 (Y): CB 39.201 39.201 38.436 0.765 RESID 92 (Y): H 8.420 8.420 8.125 0.295 RESID 93 (A): N 120.159 120.159 117.604 2.555 RESID 93 (A): HA 4.171 4.171 4.248 -0.077 RESID 93 (A): C 177.685 177.685 177.919 -0.234 RESID 93 (A): CA 51.979 51.979 52.260 -0.281 RESID 93 (A): CB 18.511 18.511 19.218 -0.707 RESID 93 (A): H 7.929 7.929 7.711 0.218 RESID 94 (G): N 108.770 108.770 106.149 2.621 RESID 94 (G): C 174.896 174.896 174.898 -0.002 RESID 94 (G): CA 45.882 45.882 44.777 1.105 RESID 94 (G): H 8.311 8.311 7.644 0.667 RESID 95 (S): N 115.316 115.316 119.631 -4.315 RESID 95 (S): HA 4.774 4.774 4.504 0.270 RESID 95 (S): C 175.089 175.089 175.039 0.050 RESID 95 (S): CA 57.083 57.083 57.995 -0.912 RESID 95 (S): CB 62.543 62.543 62.228 0.315 RESID 95 (S): H 8.363 8.363 8.201 0.162 RESID 96 (K): N 134.180 134.180 126.225 7.955 RESID 96 (K): HA 3.984 3.984 3.968 0.016 RESID 96 (K): C 178.195 178.195 177.932 0.263 RESID 96 (K): CA 59.897 59.897 59.722 0.175 RESID 96 (K): CB 32.947 32.947 32.043 0.904 RESID 96 (K): H 9.099 9.099 7.868 1.231 RESID 97 (S): N 113.650 113.650 117.735 -4.085 RESID 97 (S): HA 4.230 4.230 4.213 0.017 RESID 97 (S): C 177.304 177.304 176.377 0.927 RESID 97 (S): CA 61.152 61.152 61.235 -0.083 RESID 97 (S): CB 62.101 62.101 62.234 -0.133 RESID 97 (S): H 8.383 8.383 8.336 0.047 RESID 98 (A): N 126.790 126.790 124.995 1.795 RESID 98 (A): HA 4.027 4.027 4.448 -0.421 RESID 98 (A): C 178.317 178.317 179.994 -1.677 RESID 98 (A): CA 55.307 55.307 54.784 0.523 RESID 98 (A): CB 19.758 19.758 18.476 1.282 RESID 98 (A): H 7.771 7.771 8.222 -0.451 RESID 99 (M): N 119.910 119.910 119.953 -0.043 RESID 99 (M): HA 3.944 3.944 4.183 -0.239 RESID 99 (M): C 178.584 178.584 178.124 0.460 RESID 99 (M): CA 59.584 59.584 58.078 1.506 RESID 99 (M): H 7.856 7.856 7.925 -0.069 RESID 100 (E): N 118.105 118.105 119.424 -1.319 RESID 100 (E): HA 3.983 3.983 3.980 0.003 RESID 100 (E): C 180.292 180.292 178.974 1.318 RESID 100 (E): CA 59.434 59.434 59.652 -0.218 RESID 100 (E): CB 29.248 29.248 29.457 -0.209 RESID 100 (E): H 8.255 8.255 8.238 0.017 RESID 101 (R): N 120.780 120.780 119.125 1.655 RESID 101 (R): HA 4.033 4.033 4.107 -0.074 RESID 101 (R): C 180.619 180.619 179.200 1.419 RESID 101 (R): CA 60.797 60.797 58.943 1.854 RESID 101 (R): CB 30.805 30.805 30.198 0.607 RESID 101 (R): H 7.973 7.973 7.648 0.325 RESID 102 (L): N 125.866 125.866 122.013 3.853 RESID 102 (L): HA 4.143 4.143 4.132 0.011 RESID 102 (L): C 178.209 178.209 177.967 0.242 RESID 102 (L): CA 59.192 59.192 57.738 1.454 RESID 102 (L): CB 41.820 41.820 41.814 0.006 RESID 102 (L): H 8.781 8.781 8.221 0.560 RESID 103 (K): N 118.426 118.426 118.729 -0.303 RESID 103 (K): HA 3.848 3.848 3.932 -0.084 RESID 103 (K): C 179.666 179.666 178.978 0.688 RESID 103 (K): CA 60.600 60.600 60.224 0.376 RESID 103 (K): CB 32.731 32.731 32.154 0.577 RESID 103 (K): H 8.573 8.573 8.214 0.359 RESID 104 (R): N 117.936 117.936 119.930 -1.994 RESID 104 (R): HA 4.050 4.050 4.109 -0.059 RESID 104 (R): C 179.190 179.190 178.590 0.600 RESID 104 (R): CA 59.536 59.536 59.043 0.493 RESID 104 (R): CB 30.050 30.050 30.037 0.013 RESID 104 (R): H 8.154 8.154 8.225 -0.071 RESID 105 (G): N 110.339 110.339 108.403 1.936 RESID 105 (G): C 174.974 174.974 176.121 -1.147 RESID 105 (G): CA 47.706 47.706 47.112 0.594 RESID 105 (G): H 8.265 8.265 7.870 0.395 RESID 106 (I): N 122.669 122.669 123.577 -0.908 RESID 106 (I): HA 3.721 3.721 3.832 -0.111 RESID 106 (I): C 177.749 177.749 178.233 -0.484 RESID 106 (I): CA 63.111 63.111 63.818 -0.707 RESID 106 (I): CB 36.286 36.286 38.006 -1.720 RESID 106 (I): H 8.028 8.028 7.509 0.519 RESID 107 (I): N 119.626 119.626 119.386 0.240 RESID 107 (I): HA 3.652 3.652 3.493 0.159 RESID 107 (I): C 179.292 179.292 178.038 1.254 RESID 107 (I): CA 65.307 65.307 65.869 -0.562 RESID 107 (I): CB 38.409 38.409 37.502 0.907 RESID 107 (I): H 7.481 7.481 8.049 -0.568 RESID 108 (H): N 120.644 120.644 119.288 1.356 RESID 108 (H): HA 4.702 4.702 4.206 0.496 RESID 108 (H): C 177.121 177.121 177.133 -0.012 RESID 108 (H): CA 57.564 57.564 59.412 -1.848 RESID 108 (H): CB 30.444 30.444 30.672 -0.228 RESID 108 (H): H 8.396 8.396 8.132 0.264 RESID 109 (A): N 121.460 121.460 121.639 -0.179 RESID 109 (A): HA 3.908 3.908 3.728 0.180 RESID 109 (A): C 178.810 178.810 179.131 -0.321 RESID 109 (A): CA 55.575 55.575 55.328 0.247 RESID 109 (A): CB 17.599 17.599 18.256 -0.657 RESID 109 (A): H 9.416 9.416 8.407 1.009 RESID 110 (R): N 116.845 116.845 119.439 -2.594 RESID 110 (R): HA 3.733 3.733 4.035 -0.302 RESID 110 (R): C 177.800 177.800 178.401 -0.601 RESID 110 (R): CA 60.431 60.431 58.358 2.073 RESID 110 (R): CB 30.890 30.890 29.803 1.087 RESID 110 (R): H 8.579 8.579 8.355 0.224 RESID 111 (A): N 120.689 120.689 122.012 -1.323 RESID 111 (A): HA 4.160 4.160 4.188 -0.028 RESID 111 (A): C 181.315 181.315 179.773 1.542 RESID 111 (A): CA 55.413 55.413 54.766 0.647 RESID 111 (A): CB 18.066 18.066 18.204 -0.138 RESID 111 (A): H 7.808 7.808 7.514 0.294 RESID 112 (L): N 119.511 119.511 119.578 -0.067 RESID 112 (L): C 179.788 179.788 179.427 0.361 RESID 112 (L): CA 57.997 57.997 57.583 0.415 RESID 112 (L): CB 42.873 42.873 41.752 1.121 RESID 112 (L): H 8.308 8.308 7.706 0.602 RESID 113 (V): N 119.879 119.879 116.887 2.992 RESID 113 (V): HA 3.554 3.554 3.548 0.006 RESID 113 (V): C 178.238 178.238 177.804 0.434 RESID 113 (V): CA 67.641 67.641 66.968 0.673 RESID 113 (V): CB 31.376 31.376 31.293 0.083 RESID 113 (V): H 8.502 8.502 8.249 0.253 RESID 114 (R): N 118.928 118.928 120.108 -1.180 RESID 114 (R): HA 3.989 3.989 3.952 0.037 RESID 114 (R): C 179.368 179.368 178.639 0.729 RESID 114 (R): CA 60.207 60.207 59.702 0.505 RESID 114 (R): CB 28.572 28.572 30.075 -1.503 RESID 114 (R): H 8.335 8.335 7.627 0.708 RESID 115 (E): N 120.444 120.444 118.237 2.207 RESID 115 (E): HA 4.208 4.208 4.164 0.044 RESID 115 (E): C 178.931 178.931 178.836 0.095 RESID 115 (E): CA 59.283 59.283 58.844 0.439 RESID 115 (E): CB 29.101 29.101 29.557 -0.456 RESID 115 (E): H 7.971 7.971 8.049 -0.078 RESID 116 (C): N 118.789 118.789 118.185 0.604 RESID 116 (C): HA 4.107 4.107 4.388 -0.281 RESID 116 (C): C 177.264 177.264 176.335 0.929 RESID 116 (C): CA 62.959 62.959 62.191 0.767 RESID 116 (C): CB 26.607 26.607 27.281 -0.674 RESID 116 (C): H 7.989 7.989 8.063 -0.074 RESID 117 (L): N 120.670 120.670 120.987 -0.317 RESID 117 (L): HA 3.948 3.948 3.894 0.054 RESID 117 (L): C 178.291 178.291 178.706 -0.415 RESID 117 (L): CA 57.269 57.269 58.078 -0.809 RESID 117 (L): CB 42.233 42.233 41.254 0.979 RESID 117 (L): H 8.028 8.028 8.308 -0.280 RESID 118 (A): N 122.520 122.520 121.848 0.672 RESID 118 (A): HA 4.204 4.204 3.951 0.253 RESID 118 (A): C 179.805 179.805 179.107 0.698 RESID 118 (A): CA 54.409 54.409 55.592 -1.183 RESID 118 (A): CB 18.370 18.370 17.949 0.421 RESID 118 (A): H 8.000 8.000 7.763 0.237 RESID 119 (E): N 118.901 118.901 116.312 2.589 RESID 119 (E): HA 4.184 4.184 4.071 0.113 RESID 119 (E): C 178.082 178.082 178.527 -0.445 RESID 119 (E): CA 58.452 58.452 58.730 -0.278 RESID 119 (E): CB 29.666 29.666 29.015 0.651 RESID 119 (E): H 8.094 8.094 8.195 -0.101 RESID 120 (T): N 113.828 113.828 115.746 -1.918 RESID 120 (T): HA 4.251 4.251 4.026 0.225 RESID 120 (T): C 176.051 176.051 175.654 0.397 RESID 120 (T): CA 64.664 64.664 66.357 -1.693 RESID 120 (T): CB 69.543 69.543 68.538 1.005 RESID 120 (T): H 7.976 7.976 8.145 -0.169 RESID 121 (E): N 121.927 121.927 119.929 1.998 RESID 121 (E): HA 4.244 4.244 4.081 0.163 RESID 121 (E): C 177.730 177.730 177.805 -0.075 RESID 121 (E): CA 57.924 57.924 58.184 -0.260 RESID 121 (E): CB 29.902 29.902 29.692 0.210 RESID 121 (E): H 8.073 8.073 7.823 0.250 RESID 122 (R): N 120.226 120.226 116.401 3.825 RESID 122 (R): HA 4.254 4.254 4.197 0.057 RESID 122 (R): C 177.289 177.289 176.719 0.570 RESID 122 (R): CA 57.711 57.711 57.383 0.328 RESID 122 (R): CB 30.822 30.822 30.473 0.349 RESID 122 (R): H 8.081 8.081 7.383 0.698 RESID 123 (N): N 118.062 118.062 118.308 -0.246 RESID 123 (N): HA 4.742 4.742 4.736 0.006 RESID 123 (N): C 175.035 175.035 175.042 -0.007 RESID 123 (N): CA 53.720 53.720 52.953 0.767 RESID 123 (N): CB 39.042 39.042 38.426 0.616 RESID 123 (N): H 8.229 8.229 7.494 0.735 RESID 124 (A): N 123.469 123.469 126.286 -2.817 RESID 124 (A): HA 4.392 4.392 4.420 -0.028 RESID 124 (A): C 177.587 177.587 178.124 -0.537 RESID 124 (A): CA 52.779 52.779 53.228 -0.450 RESID 124 (A): CB 19.365 19.365 19.038 0.327 RESID 124 (A): H 7.989 7.989 8.755 -0.766 RESID 125 (R): N 120.186 120.186 118.358 1.828 RESID 125 (R): HA 4.486 4.486 4.243 0.243 RESID 125 (R): C 175.804 175.804 177.021 -1.217 RESID 125 (R): CA 56.252 56.252 56.808 -0.556 RESID 125 (R): CB 30.858 30.858 30.237 0.621 RESID 125 (R): H 8.200 8.200 8.270 -0.070 N HA C CA CB H RESID 60 (M): -0.584 -0.054 -0.499 1.394 ----- 0.163 RESID 61 (A): -4.072 -0.082 0.458 0.862 1.093 -0.270 RESID 62 (M): -2.204 0.135 -0.023 -0.881 ----- 0.325 RESID 63 (K): -1.351 -0.052 -0.401 0.157 0.309 -0.198 RESID 64 (P): ----- 0.055 ----- -0.493 -0.645 ----- RESID 65 (P): ----- -0.028 0.957 0.579 -0.392 ----- RESID 66 (G): -0.509 ----- 0.184 0.912 ----- -0.053 RESID 67 (A): 2.634 -0.089 0.423 1.055 -0.417 -0.095 RESID 68 (Q): -1.916 0.157 0.005 -0.096 0.429 -0.077 RESID 69 (G): -4.264 ----- -0.038 0.826 ----- -0.409 RESID 70 (S): -0.937 -0.184 -0.331 1.251 -0.338 0.431 RESID 71 (Q): 1.241 0.513 1.860 0.231 2.082 -0.364 RESID 72 (S): 3.404 0.251 -1.247 -2.116 1.020 0.009 RESID 73 (T): 1.510 -0.415 -0.360 1.682 -0.125 -0.028 RESID 74 (Y): -3.175 -0.104 -0.031 0.105 -0.613 -0.299 RESID 75 (T): -1.002 -0.030 1.092 -0.183 0.263 0.162 RESID 76 (D): 2.347 0.129 0.376 -0.802 -0.096 0.636 RESID 77 (L): 1.321 0.116 0.184 0.236 0.353 1.182 RESID 78 (L): 0.368 0.178 0.277 0.792 0.039 0.970 RESID 79 (S): -0.160 0.095 -0.069 0.504 -0.139 0.153 RESID 80 (V): -0.151 -0.148 0.343 0.115 0.873 0.041 RESID 81 (I): 2.002 0.069 -0.938 1.423 1.640 0.577 RESID 82 (E): -0.300 0.137 1.578 0.244 0.044 0.646 RESID 83 (E): 0.540 0.072 0.257 0.412 -0.387 0.386 RESID 84 (M): 0.381 -0.057 0.808 0.940 1.714 0.286 RESID 85 (G): -0.949 ----- 1.553 0.840 ----- 0.201 RESID 86 (K): 0.943 -0.122 -0.005 0.602 0.001 0.233 RESID 87 (E): -3.028 0.870 0.998 -2.145 -0.254 0.098 RESID 88 (I): 2.015 -0.218 -1.705 1.921 0.489 -0.007 RESID 89 (R): -1.242 0.126 1.446 -0.086 -1.399 0.431 RESID 90 (P): ----- 0.250 0.040 0.174 -0.975 ----- RESID 91 (T): 1.937 0.229 -0.346 0.265 0.644 -0.283 RESID 92 (Y): 0.578 0.619 1.321 -1.797 0.765 0.295 RESID 93 (A): 2.555 -0.077 -0.234 -0.281 -0.707 0.218 RESID 94 (G): 2.621 ----- -0.002 1.105 ----- 0.667 RESID 95 (S): -4.315 0.270 0.050 -0.912 0.315 0.162 RESID 96 (K): 7.955 0.016 0.263 0.175 0.904 1.231 RESID 97 (S): -4.085 0.017 0.927 -0.083 -0.133 0.047 RESID 98 (A): 1.795 -0.421 -1.677 0.523 1.282 -0.451 RESID 99 (M): -0.043 -0.239 0.460 1.506 ----- -0.069 RESID 100 (E): -1.319 0.003 1.318 -0.218 -0.209 0.017 RESID 101 (R): 1.655 -0.074 1.419 1.854 0.607 0.325 RESID 102 (L): 3.853 0.011 0.242 1.454 0.006 0.560 RESID 103 (K): -0.303 -0.084 0.688 0.376 0.577 0.359 RESID 104 (R): -1.994 -0.059 0.600 0.493 0.013 -0.071 RESID 105 (G): 1.936 ----- -1.147 0.594 ----- 0.395 RESID 106 (I): -0.908 -0.111 -0.484 -0.707 -1.720 0.519 RESID 107 (I): 0.240 0.159 1.254 -0.562 0.907 -0.568 RESID 108 (H): 1.356 0.496 -0.012 -1.848 -0.228 0.264 RESID 109 (A): -0.179 0.180 -0.321 0.247 -0.657 1.009 RESID 110 (R): -2.594 -0.302 -0.601 2.073 1.087 0.224 RESID 111 (A): -1.323 -0.028 1.542 0.647 -0.138 0.294 RESID 112 (L): -0.067 ----- 0.361 0.415 1.121 0.602 RESID 113 (V): 2.992 0.006 0.434 0.673 0.083 0.253 RESID 114 (R): -1.180 0.037 0.729 0.505 -1.503 0.708 RESID 115 (E): 2.207 0.044 0.095 0.439 -0.456 -0.078 RESID 116 (C): 0.604 -0.281 0.929 0.767 -0.674 -0.074 RESID 117 (L): -0.317 0.054 -0.415 -0.809 0.979 -0.280 RESID 118 (A): 0.672 0.253 0.698 -1.183 0.421 0.237 RESID 119 (E): 2.589 0.113 -0.445 -0.278 0.651 -0.101 RESID 120 (T): -1.918 0.225 0.397 -1.693 1.005 -0.169 RESID 121 (E): 1.998 0.163 -0.075 -0.260 0.210 0.250 RESID 122 (R): 3.825 0.057 0.570 0.328 0.349 0.698 RESID 123 (N): -0.246 0.006 -0.007 0.767 0.616 0.735 RESID 124 (A): -2.817 -0.028 -0.537 -0.450 0.327 -0.766 RESID 125 (R): 1.828 0.243 -1.217 -0.556 0.621 -0.070 DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 63 Average Difference: -0.198 +/- 2.273 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 61 Average Difference: -0.051 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.809 ppm Count: 66 Average Difference: -0.225 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 67 Average Difference: -0.219 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 0.783 ppm Count: 59 Average Difference: -0.195 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 63 Average Difference: -0.194 +/- 0.407 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.579 0.158 RESID 59 (H): C 174.845 174.845 174.850 -0.005 RESID 59 (H): CA 56.432 56.432 55.985 0.447 RESID 59 (H): CB 30.554 30.554 29.766 0.788 RESID 60 (M): N 121.666 121.666 128.034 -6.368 RESID 60 (M): HA 4.462 4.462 4.843 -0.381 RESID 60 (M): C 175.495 175.495 174.759 0.736 RESID 60 (M): CA 55.475 55.475 54.730 0.745 RESID 60 (M): H 8.324 8.324 8.283 0.041 RESID 61 (A): N 125.934 125.934 129.606 -3.672 RESID 61 (A): HA 4.347 4.347 4.606 -0.259 RESID 61 (A): C 177.394 177.394 177.416 -0.022 RESID 61 (A): CA 52.572 52.572 51.974 0.598 RESID 61 (A): CB 19.475 19.475 19.545 -0.070 RESID 61 (A): H 8.438 8.438 8.302 0.136 RESID 62 (M): N 120.125 120.125 118.973 1.152 RESID 62 (M): HA 4.489 4.489 4.202 0.287 RESID 62 (M): C 175.850 175.850 175.516 0.334 RESID 62 (M): CA 55.350 55.350 56.141 -0.791 RESID 62 (M): H 8.369 8.369 8.483 -0.114 RESID 63 (K): N 124.280 124.280 120.056 4.224 RESID 63 (K): HA 4.645 4.645 4.759 -0.114 RESID 63 (K): C 173.722 173.722 174.167 -0.445 RESID 63 (K): CA 54.242 54.242 54.826 -0.584 RESID 63 (K): CB 32.640 32.640 34.329 -1.689 RESID 63 (K): H 8.390 8.390 7.955 0.435 RESID 64 (P): HA 4.743 4.743 4.817 -0.074 RESID 64 (P): CA 61.556 61.556 61.342 0.214 RESID 64 (P): CB 30.947 30.947 31.838 -0.891 RESID 65 (P): HA 4.463 4.463 4.390 0.073 RESID 65 (P): C 177.677 177.677 177.101 0.576 RESID 65 (P): CA 63.478 63.478 62.997 0.481 RESID 65 (P): CB 32.089 32.089 31.864 0.225 RESID 66 (G): N 109.177 109.177 111.215 -2.038 RESID 66 (G): C 173.968 173.968 174.447 -0.479 RESID 66 (G): CA 45.248 45.248 44.516 0.732 RESID 66 (G): H 8.501 8.501 8.590 -0.089 RESID 67 (A): N 123.867 123.867 119.958 3.909 RESID 67 (A): HA 4.388 4.388 3.929 0.459 RESID 67 (A): C 177.984 177.984 177.075 0.909 RESID 67 (A): CA 52.558 52.558 52.976 -0.418 RESID 67 (A): CB 19.392 19.392 17.683 1.709 RESID 67 (A): H 8.224 8.224 8.375 -0.151 RESID 68 (Q): N 119.754 119.754 118.693 1.061 RESID 68 (Q): HA 4.389 4.389 4.374 0.015 RESID 68 (Q): C 176.666 176.666 176.621 0.045 RESID 68 (Q): CA 56.258 56.258 55.382 0.876 RESID 68 (Q): CB 29.511 29.511 29.037 0.474 RESID 68 (Q): H 8.540 8.540 7.824 0.716 RESID 69 (G): N 110.258 110.258 115.749 -5.491 RESID 69 (G): C 174.333 174.333 174.188 0.145 RESID 69 (G): CA 45.516 45.516 44.804 0.712 RESID 69 (G): H 8.516 8.516 8.535 -0.019 RESID 70 (S): N 116.141 116.141 116.657 -0.516 RESID 70 (S): HA 4.504 4.504 4.412 0.092 RESID 70 (S): C 174.792 174.792 175.954 -1.162 RESID 70 (S): CA 58.792 58.792 58.132 0.660 RESID 70 (S): CB 64.011 64.011 63.791 0.220 RESID 70 (S): H 8.387 8.387 8.198 0.189 RESID 71 (Q): N 122.245 122.245 122.990 -0.745 RESID 71 (Q): HA 4.404 4.404 4.410 -0.006 RESID 71 (Q): C 176.805 176.805 177.175 -0.370 RESID 71 (Q): CA 57.233 57.233 57.225 0.008 RESID 71 (Q): CB 29.111 29.111 28.499 0.612 RESID 71 (Q): H 8.639 8.639 8.804 -0.165 RESID 72 (S): N 116.778 116.778 117.506 -0.728 RESID 72 (S): HA 4.536 4.536 4.198 0.338 RESID 72 (S): C 175.305 175.305 176.408 -1.103 RESID 72 (S): CA 59.356 59.356 61.898 -2.542 RESID 72 (S): CB 63.977 63.977 62.338 1.639 RESID 72 (S): H 8.516 8.516 8.487 0.029 RESID 73 (T): N 119.063 119.063 116.589 2.474 RESID 73 (T): HA 4.045 4.045 4.044 0.001 RESID 73 (T): C 176.016 176.016 176.283 -0.267 RESID 73 (T): CA 65.705 65.705 65.482 0.223 RESID 73 (T): CB 68.743 68.743 68.924 -0.181 RESID 73 (T): H 8.305 8.305 8.209 0.096 RESID 74 (Y): N 118.707 118.707 120.124 -1.417 RESID 74 (Y): HA 4.274 4.274 4.527 -0.253 RESID 74 (Y): C 177.613 177.613 177.823 -0.210 RESID 74 (Y): CA 61.104 61.104 59.353 1.751 RESID 74 (Y): CB 38.117 38.117 39.175 -1.058 RESID 74 (Y): H 7.905 7.905 7.701 0.204 RESID 75 (T): N 114.583 114.583 116.773 -2.190 RESID 75 (T): HA 3.992 3.992 3.749 0.243 RESID 75 (T): C 177.381 177.381 175.855 1.526 RESID 75 (T): CA 66.363 66.363 66.521 -0.158 RESID 75 (T): CB 68.324 68.324 67.750 0.574 RESID 75 (T): H 8.027 8.027 8.159 -0.132 RESID 76 (D): N 124.495 124.495 122.735 1.760 RESID 76 (D): HA 4.497 4.497 4.300 0.197 RESID 76 (D): C 178.510 178.510 177.956 0.554 RESID 76 (D): CA 57.287 57.287 57.629 -0.342 RESID 76 (D): CB 40.229 40.229 40.898 -0.669 RESID 76 (D): H 8.293 8.293 7.709 0.584 RESID 77 (L): N 121.803 121.803 120.568 1.235 RESID 77 (L): HA 4.003 4.003 3.949 0.054 RESID 77 (L): C 177.976 177.976 177.712 0.264 RESID 77 (L): CA 58.024 58.024 57.983 0.041 RESID 77 (L): CB 41.922 41.922 41.607 0.315 RESID 77 (L): H 8.301 8.301 7.629 0.672 RESID 78 (L): N 119.070 119.070 118.725 0.345 RESID 78 (L): HA 4.037 4.037 3.821 0.216 RESID 78 (L): C 179.095 179.095 178.255 0.840 RESID 78 (L): CA 58.646 58.646 58.068 0.578 RESID 78 (L): CB 41.317 41.317 41.339 -0.021 RESID 78 (L): H 8.380 8.380 7.431 0.949 RESID 79 (S): N 114.297 114.297 115.214 -0.917 RESID 79 (S): HA 4.337 4.337 4.221 0.116 RESID 79 (S): C 176.729 176.729 176.983 -0.254 RESID 79 (S): CA 62.031 62.031 61.382 0.649 RESID 79 (S): CB 62.761 62.761 62.724 0.037 RESID 79 (S): H 7.976 7.976 7.630 0.346 RESID 80 (V): N 122.776 122.776 122.545 0.231 RESID 80 (V): HA 3.861 3.861 3.610 0.251 RESID 80 (V): C 178.463 178.463 177.891 0.572 RESID 80 (V): CA 66.195 66.195 66.476 -0.281 RESID 80 (V): CB 31.912 31.912 31.519 0.393 RESID 80 (V): H 8.126 8.126 7.971 0.155 RESID 81 (I): N 121.312 121.312 119.531 1.781 RESID 81 (I): HA 3.795 3.795 3.714 0.081 RESID 81 (I): C 177.475 177.475 178.508 -1.033 RESID 81 (I): CA 65.125 65.125 64.644 0.481 RESID 81 (I): CB 37.730 37.730 36.413 1.317 RESID 81 (I): H 8.236 8.236 8.025 0.211 RESID 82 (E): N 119.637 119.637 118.585 1.052 RESID 82 (E): HA 4.159 4.159 4.031 0.128 RESID 82 (E): C 180.592 180.592 179.155 1.437 RESID 82 (E): CA 59.178 59.178 59.316 -0.138 RESID 82 (E): CB 29.267 29.267 29.118 0.149 RESID 82 (E): H 8.326 8.326 8.136 0.190 RESID 83 (E): N 119.955 119.955 119.127 0.828 RESID 83 (E): HA 4.059 4.059 4.127 -0.068 RESID 83 (E): C 179.428 179.428 179.040 0.388 RESID 83 (E): CA 59.590 59.590 58.652 0.938 RESID 83 (E): CB 29.271 29.271 29.332 -0.061 RESID 83 (E): H 8.383 8.383 8.142 0.241 RESID 84 (M): N 118.367 118.367 118.401 -0.034 RESID 84 (M): HA 4.066 4.066 4.491 -0.425 RESID 84 (M): C 179.303 179.303 178.728 0.575 RESID 84 (M): CA 60.047 60.047 58.853 1.194 RESID 84 (M): CB 34.431 34.431 32.974 1.457 RESID 84 (M): H 8.335 8.335 8.198 0.137 RESID 85 (G): N 104.067 104.067 105.579 -1.512 RESID 85 (G): C 176.612 176.612 175.097 1.515 RESID 85 (G): CA 47.543 47.543 47.010 0.533 RESID 85 (G): H 8.219 8.219 8.097 0.122 RESID 86 (K): N 119.651 119.651 118.172 1.479 RESID 86 (K): HA 4.273 4.273 4.357 -0.084 RESID 86 (K): C 177.390 177.390 178.375 -0.985 RESID 86 (K): CA 58.481 58.481 57.958 0.523 RESID 86 (K): CB 32.594 32.594 32.678 -0.084 RESID 86 (K): H 7.585 7.585 7.526 0.059 RESID 87 (E): N 114.250 114.250 120.380 -6.130 RESID 87 (E): HA 5.185 5.185 4.222 0.963 RESID 87 (E): C 179.381 179.381 178.360 1.021 RESID 87 (E): CA 54.803 54.803 57.890 -3.087 RESID 87 (E): CB 29.632 29.632 29.322 0.310 RESID 87 (E): H 7.710 7.710 7.761 -0.051 RESID 88 (I): N 122.587 122.587 120.276 2.311 RESID 88 (I): HA 3.476 3.476 3.720 -0.244 RESID 88 (I): C 175.990 175.990 177.388 -1.398 RESID 88 (I): CA 67.511 67.511 65.110 2.401 RESID 88 (I): CB 37.958 37.958 37.551 0.407 RESID 88 (I): H 7.471 7.471 7.742 -0.271 RESID 89 (R): N 118.954 118.954 120.805 -1.851 RESID 89 (R): HA 4.369 4.369 4.269 0.100 RESID 89 (R): C 176.834 176.834 175.534 1.300 RESID 89 (R): CA 61.389 61.389 61.557 -0.168 RESID 89 (R): CB 26.898 26.898 28.470 -1.572 RESID 89 (R): H 8.983 8.983 7.652 1.331 RESID 90 (P): HA 4.537 4.537 4.326 0.211 RESID 90 (P): C 178.848 178.848 178.471 0.377 RESID 90 (P): CA 65.970 65.970 65.529 0.441 RESID 90 (P): CB 30.262 30.262 31.125 -0.864 RESID 91 (T): N 118.284 118.284 116.250 2.034 RESID 91 (T): HA 4.461 4.461 4.256 0.205 RESID 91 (T): C 176.982 176.982 177.225 -0.243 RESID 91 (T): CA 67.247 67.247 67.309 -0.062 RESID 91 (T): CB 69.454 69.454 68.574 0.880 RESID 91 (T): H 7.734 7.734 7.826 -0.092 RESID 92 (Y): N 123.739 123.739 123.319 0.420 RESID 92 (Y): HA 4.844 4.844 4.286 0.558 RESID 92 (Y): C 177.320 177.320 176.189 1.131 RESID 92 (Y): CA 58.808 58.808 60.083 -1.275 RESID 92 (Y): CB 39.201 39.201 38.230 0.971 RESID 92 (Y): H 8.420 8.420 8.341 0.079 RESID 93 (A): N 120.159 120.159 118.202 1.957 RESID 93 (A): HA 4.171 4.171 4.361 -0.190 RESID 93 (A): C 177.685 177.685 177.633 0.052 RESID 93 (A): CA 51.979 51.979 51.778 0.201 RESID 93 (A): CB 18.511 18.511 18.962 -0.451 RESID 93 (A): H 7.929 7.929 7.522 0.407 RESID 94 (G): N 108.770 108.770 107.103 1.667 RESID 94 (G): C 174.896 174.896 174.972 -0.076 RESID 94 (G): CA 45.882 45.882 45.000 0.882 RESID 94 (G): H 8.311 8.311 7.686 0.625 RESID 95 (S): N 115.316 115.316 119.395 -4.079 RESID 95 (S): HA 4.774 4.774 4.535 0.239 RESID 95 (S): C 175.089 175.089 175.220 -0.131 RESID 95 (S): CA 57.083 57.083 58.061 -0.978 RESID 95 (S): CB 62.543 62.543 62.969 -0.426 RESID 95 (S): H 8.363 8.363 7.971 0.393 RESID 96 (K): N 134.180 134.180 127.620 6.560 RESID 96 (K): HA 3.984 3.984 3.978 0.006 RESID 96 (K): C 178.195 178.195 178.217 -0.022 RESID 96 (K): CA 59.897 59.897 59.440 0.457 RESID 96 (K): CB 32.947 32.947 31.900 1.047 RESID 96 (K): H 9.099 9.099 8.430 0.669 RESID 97 (S): N 113.650 113.650 114.371 -0.721 RESID 97 (S): HA 4.230 4.230 4.178 0.052 RESID 97 (S): C 177.304 177.304 176.166 1.138 RESID 97 (S): CA 61.152 61.152 60.643 0.509 RESID 97 (S): CB 62.101 62.101 62.531 -0.430 RESID 97 (S): H 8.383 8.383 8.343 0.040 RESID 98 (A): N 126.790 126.790 124.257 2.533 RESID 98 (A): HA 4.027 4.027 4.110 -0.083 RESID 98 (A): C 178.317 178.317 179.282 -0.965 RESID 98 (A): CA 55.307 55.307 54.303 1.004 RESID 98 (A): CB 19.758 19.758 18.373 1.385 RESID 98 (A): H 7.771 7.771 8.035 -0.264 RESID 99 (M): N 119.910 119.910 119.978 -0.068 RESID 99 (M): HA 3.944 3.944 4.221 -0.277 RESID 99 (M): C 178.584 178.584 178.084 0.500 RESID 99 (M): CA 59.584 59.584 58.010 1.574 RESID 99 (M): H 7.856 7.856 8.043 -0.187 RESID 100 (E): N 118.105 118.105 119.717 -1.612 RESID 100 (E): HA 3.983 3.983 3.963 0.020 RESID 100 (E): C 180.292 180.292 178.931 1.361 RESID 100 (E): CA 59.434 59.434 59.793 -0.359 RESID 100 (E): CB 29.248 29.248 29.520 -0.272 RESID 100 (E): H 8.255 8.255 8.159 0.096 RESID 101 (R): N 120.780 120.780 119.583 1.197 RESID 101 (R): HA 4.033 4.033 4.159 -0.126 RESID 101 (R): C 180.619 180.619 178.984 1.635 RESID 101 (R): CA 60.797 60.797 58.044 2.753 RESID 101 (R): CB 30.805 30.805 29.833 0.972 RESID 101 (R): H 7.973 7.973 7.634 0.339 RESID 102 (L): N 125.866 125.866 121.816 4.050 RESID 102 (L): HA 4.143 4.143 4.153 -0.010 RESID 102 (L): C 178.209 178.209 178.739 -0.530 RESID 102 (L): CA 59.192 59.192 57.732 1.460 RESID 102 (L): CB 41.820 41.820 41.813 0.007 RESID 102 (L): H 8.781 8.781 8.254 0.527 RESID 103 (K): N 118.426 118.426 118.387 0.039 RESID 103 (K): HA 3.848 3.848 3.920 -0.072 RESID 103 (K): C 179.666 179.666 178.999 0.667 RESID 103 (K): CA 60.600 60.600 60.073 0.527 RESID 103 (K): CB 32.731 32.731 32.169 0.562 RESID 103 (K): H 8.573 8.573 8.102 0.471 RESID 104 (R): N 117.936 117.936 120.057 -2.121 RESID 104 (R): HA 4.050 4.050 4.059 -0.009 RESID 104 (R): C 179.190 179.190 178.606 0.584 RESID 104 (R): CA 59.536 59.536 59.268 0.268 RESID 104 (R): CB 30.050 30.050 30.030 0.020 RESID 104 (R): H 8.154 8.154 8.305 -0.151 RESID 105 (G): N 110.339 110.339 107.839 2.500 RESID 105 (G): C 174.974 174.974 176.293 -1.319 RESID 105 (G): CA 47.706 47.706 47.042 0.664 RESID 105 (G): H 8.265 8.265 8.190 0.075 RESID 106 (I): N 122.669 122.669 123.409 -0.740 RESID 106 (I): HA 3.721 3.721 3.886 -0.165 RESID 106 (I): C 177.749 177.749 178.184 -0.435 RESID 106 (I): CA 63.111 63.111 63.699 -0.588 RESID 106 (I): CB 36.286 36.286 38.081 -1.795 RESID 106 (I): H 8.028 8.028 7.660 0.368 RESID 107 (I): N 119.626 119.626 119.753 -0.127 RESID 107 (I): HA 3.652 3.652 3.557 0.095 RESID 107 (I): C 179.292 179.292 178.016 1.276 RESID 107 (I): CA 65.307 65.307 65.704 -0.397 RESID 107 (I): CB 38.409 38.409 37.517 0.891 RESID 107 (I): H 7.481 7.481 7.905 -0.424 RESID 108 (H): N 120.644 120.644 119.449 1.195 RESID 108 (H): HA 4.702 4.702 4.130 0.572 RESID 108 (H): C 177.121 177.121 177.182 -0.061 RESID 108 (H): CA 57.564 57.564 59.529 -1.965 RESID 108 (H): CB 30.444 30.444 30.729 -0.284 RESID 108 (H): H 8.396 8.396 8.117 0.279 RESID 109 (A): N 121.460 121.460 121.910 -0.450 RESID 109 (A): HA 3.908 3.908 3.834 0.074 RESID 109 (A): C 178.810 178.810 179.177 -0.367 RESID 109 (A): CA 55.575 55.575 55.292 0.283 RESID 109 (A): CB 17.599 17.599 18.229 -0.630 RESID 109 (A): H 9.416 9.416 8.355 1.061 RESID 110 (R): N 116.845 116.845 119.272 -2.427 RESID 110 (R): HA 3.733 3.733 4.118 -0.385 RESID 110 (R): C 177.800 177.800 178.364 -0.564 RESID 110 (R): CA 60.431 60.431 58.600 1.831 RESID 110 (R): CB 30.890 30.890 30.070 0.820 RESID 110 (R): H 8.579 8.579 8.308 0.271 RESID 111 (A): N 120.689 120.689 122.471 -1.782 RESID 111 (A): HA 4.160 4.160 4.135 0.025 RESID 111 (A): C 181.315 181.315 179.883 1.432 RESID 111 (A): CA 55.413 55.413 54.880 0.533 RESID 111 (A): CB 18.066 18.066 18.128 -0.062 RESID 111 (A): H 7.808 7.808 7.489 0.319 RESID 112 (L): N 119.511 119.511 119.876 -0.365 RESID 112 (L): C 179.788 179.788 179.418 0.370 RESID 112 (L): CA 57.997 57.997 57.746 0.251 RESID 112 (L): CB 42.873 42.873 41.934 0.939 RESID 112 (L): H 8.308 8.308 7.715 0.593 RESID 113 (V): N 119.879 119.879 117.809 2.070 RESID 113 (V): HA 3.554 3.554 3.578 -0.024 RESID 113 (V): C 178.238 178.238 178.057 0.181 RESID 113 (V): CA 67.641 67.641 66.450 1.191 RESID 113 (V): CB 31.376 31.376 31.505 -0.129 RESID 113 (V): H 8.502 8.502 8.333 0.169 RESID 114 (R): N 118.928 118.928 120.037 -1.109 RESID 114 (R): HA 3.989 3.989 3.987 0.002 RESID 114 (R): C 179.368 179.368 178.198 1.170 RESID 114 (R): CA 60.207 60.207 58.971 1.236 RESID 114 (R): CB 28.572 28.572 29.554 -0.982 RESID 114 (R): H 8.335 8.335 7.954 0.381 RESID 115 (E): N 120.444 120.444 118.757 1.687 RESID 115 (E): HA 4.208 4.208 4.135 0.073 RESID 115 (E): C 178.931 178.931 179.195 -0.264 RESID 115 (E): CA 59.283 59.283 59.010 0.273 RESID 115 (E): CB 29.101 29.101 29.438 -0.337 RESID 115 (E): H 7.971 7.971 7.947 0.024 RESID 116 (C): N 118.789 118.789 117.694 1.095 RESID 116 (C): HA 4.107 4.107 4.214 -0.107 RESID 116 (C): C 177.264 177.264 176.479 0.785 RESID 116 (C): CA 62.959 62.959 62.688 0.271 RESID 116 (C): CB 26.607 26.607 27.400 -0.793 RESID 116 (C): H 7.989 7.989 8.240 -0.251 RESID 117 (L): N 120.670 120.670 121.873 -1.203 RESID 117 (L): HA 3.948 3.948 3.868 0.080 RESID 117 (L): C 178.291 178.291 178.563 -0.272 RESID 117 (L): CA 57.269 57.269 57.946 -0.677 RESID 117 (L): CB 42.233 42.233 41.605 0.628 RESID 117 (L): H 8.028 8.028 8.229 -0.201 RESID 118 (A): N 122.520 122.520 121.133 1.387 RESID 118 (A): HA 4.204 4.204 3.908 0.296 RESID 118 (A): C 179.805 179.805 179.083 0.722 RESID 118 (A): CA 54.409 54.409 55.632 -1.223 RESID 118 (A): CB 18.370 18.370 18.041 0.329 RESID 118 (A): H 8.000 8.000 7.691 0.309 RESID 119 (E): N 118.901 118.901 116.211 2.690 RESID 119 (E): HA 4.184 4.184 4.116 0.068 RESID 119 (E): C 178.082 178.082 178.808 -0.726 RESID 119 (E): CA 58.452 58.452 58.785 -0.333 RESID 119 (E): CB 29.666 29.666 29.184 0.482 RESID 119 (E): H 8.094 8.094 7.707 0.387 RESID 120 (T): N 113.828 113.828 116.515 -2.687 RESID 120 (T): HA 4.251 4.251 3.905 0.346 RESID 120 (T): C 176.051 176.051 175.844 0.207 RESID 120 (T): CA 64.664 64.664 66.515 -1.851 RESID 120 (T): CB 69.543 69.543 68.326 1.217 RESID 120 (T): H 7.976 7.976 8.188 -0.212 RESID 121 (E): N 121.927 121.927 119.961 1.966 RESID 121 (E): HA 4.244 4.244 4.028 0.216 RESID 121 (E): C 177.730 177.730 178.449 -0.719 RESID 121 (E): CA 57.924 57.924 59.087 -1.163 RESID 121 (E): CB 29.902 29.902 29.871 0.031 RESID 121 (E): H 8.073 8.073 7.865 0.208 RESID 122 (R): N 120.226 120.226 117.624 2.602 RESID 122 (R): HA 4.254 4.254 4.114 0.140 RESID 122 (R): C 177.289 177.289 176.891 0.398 RESID 122 (R): CA 57.711 57.711 57.582 0.129 RESID 122 (R): CB 30.822 30.822 30.288 0.534 RESID 122 (R): H 8.081 8.081 7.363 0.718 RESID 123 (N): N 118.062 118.062 118.548 -0.486 RESID 123 (N): HA 4.742 4.742 4.657 0.085 RESID 123 (N): C 175.035 175.035 174.385 0.650 RESID 123 (N): CA 53.720 53.720 53.359 0.361 RESID 123 (N): CB 39.042 39.042 38.893 0.149 RESID 123 (N): H 8.229 8.229 7.699 0.530 RESID 124 (A): N 123.469 123.469 124.008 -0.539 RESID 124 (A): HA 4.392 4.392 4.164 0.228 RESID 124 (A): C 177.587 177.587 177.235 0.352 RESID 124 (A): CA 52.779 52.779 52.984 -0.206 RESID 124 (A): CB 19.365 19.365 19.074 0.291 RESID 124 (A): H 7.989 7.989 8.347 -0.358 RESID 125 (R): N 120.186 120.186 122.048 -1.862 RESID 125 (R): HA 4.486 4.486 4.749 -0.263 RESID 125 (R): C 175.804 175.804 175.557 0.247 RESID 125 (R): CA 56.252 56.252 55.389 0.863 RESID 125 (R): CB 30.858 30.858 31.139 -0.281 RESID 125 (R): H 8.200 8.200 8.243 -0.043 N HA C CA CB H RESID 60 (M): -6.368 -0.381 0.736 0.745 ----- 0.041 RESID 61 (A): -3.672 -0.259 -0.022 0.598 -0.070 0.136 RESID 62 (M): 1.152 0.287 0.334 -0.791 ----- -0.114 RESID 63 (K): 4.224 -0.114 -0.445 -0.584 -1.689 0.435 RESID 64 (P): ----- -0.074 ----- 0.214 -0.891 ----- RESID 65 (P): ----- 0.073 0.576 0.481 0.225 ----- RESID 66 (G): -2.038 ----- -0.479 0.732 ----- -0.089 RESID 67 (A): 3.909 0.459 0.909 -0.418 1.709 -0.151 RESID 68 (Q): 1.061 0.015 0.045 0.876 0.474 0.716 RESID 69 (G): -5.491 ----- 0.145 0.712 ----- -0.019 RESID 70 (S): -0.516 0.092 -1.162 0.660 0.220 0.189 RESID 71 (Q): -0.745 -0.006 -0.370 0.008 0.612 -0.165 RESID 72 (S): -0.728 0.338 -1.103 -2.542 1.639 0.029 RESID 73 (T): 2.474 0.001 -0.267 0.223 -0.181 0.096 RESID 74 (Y): -1.417 -0.253 -0.210 1.751 -1.058 0.204 RESID 75 (T): -2.190 0.243 1.526 -0.158 0.574 -0.132 RESID 76 (D): 1.760 0.197 0.554 -0.342 -0.669 0.584 RESID 77 (L): 1.235 0.054 0.264 0.041 0.315 0.672 RESID 78 (L): 0.345 0.216 0.840 0.578 -0.021 0.949 RESID 79 (S): -0.917 0.116 -0.254 0.649 0.037 0.346 RESID 80 (V): 0.231 0.251 0.572 -0.281 0.393 0.155 RESID 81 (I): 1.781 0.081 -1.033 0.481 1.317 0.211 RESID 82 (E): 1.052 0.128 1.437 -0.138 0.149 0.190 RESID 83 (E): 0.828 -0.068 0.388 0.938 -0.061 0.241 RESID 84 (M): -0.034 -0.425 0.575 1.194 1.457 0.137 RESID 85 (G): -1.512 ----- 1.515 0.533 ----- 0.122 RESID 86 (K): 1.479 -0.084 -0.985 0.523 -0.084 0.059 RESID 87 (E): -6.130 0.963 1.021 -3.087 0.310 -0.051 RESID 88 (I): 2.311 -0.244 -1.398 2.401 0.407 -0.271 RESID 89 (R): -1.851 0.100 1.300 -0.168 -1.572 1.331 RESID 90 (P): ----- 0.211 0.377 0.441 -0.864 ----- RESID 91 (T): 2.034 0.205 -0.243 -0.062 0.880 -0.092 RESID 92 (Y): 0.420 0.558 1.131 -1.275 0.971 0.079 RESID 93 (A): 1.957 -0.190 0.052 0.201 -0.451 0.407 RESID 94 (G): 1.667 ----- -0.076 0.882 ----- 0.625 RESID 95 (S): -4.079 0.239 -0.131 -0.978 -0.426 0.393 RESID 96 (K): 6.560 0.006 -0.022 0.457 1.047 0.669 RESID 97 (S): -0.721 0.052 1.138 0.509 -0.430 0.040 RESID 98 (A): 2.533 -0.083 -0.965 1.004 1.385 -0.264 RESID 99 (M): -0.068 -0.277 0.500 1.574 ----- -0.187 RESID 100 (E): -1.612 0.020 1.361 -0.359 -0.272 0.096 RESID 101 (R): 1.197 -0.126 1.635 2.753 0.972 0.339 RESID 102 (L): 4.050 -0.010 -0.530 1.460 0.007 0.527 RESID 103 (K): 0.039 -0.072 0.667 0.527 0.562 0.471 RESID 104 (R): -2.121 -0.009 0.584 0.268 0.020 -0.151 RESID 105 (G): 2.500 ----- -1.319 0.664 ----- 0.075 RESID 106 (I): -0.740 -0.165 -0.435 -0.588 -1.795 0.368 RESID 107 (I): -0.127 0.095 1.276 -0.397 0.891 -0.424 RESID 108 (H): 1.195 0.572 -0.061 -1.965 -0.284 0.279 RESID 109 (A): -0.450 0.074 -0.367 0.283 -0.630 1.061 RESID 110 (R): -2.427 -0.385 -0.564 1.831 0.820 0.271 RESID 111 (A): -1.782 0.025 1.432 0.533 -0.062 0.319 RESID 112 (L): -0.365 ----- 0.370 0.251 0.939 0.593 RESID 113 (V): 2.070 -0.024 0.181 1.191 -0.129 0.169 RESID 114 (R): -1.109 0.002 1.170 1.236 -0.982 0.381 RESID 115 (E): 1.687 0.073 -0.264 0.273 -0.337 0.024 RESID 116 (C): 1.095 -0.107 0.785 0.271 -0.793 -0.251 RESID 117 (L): -1.203 0.080 -0.272 -0.677 0.628 -0.201 RESID 118 (A): 1.387 0.296 0.722 -1.223 0.329 0.309 RESID 119 (E): 2.690 0.068 -0.726 -0.333 0.482 0.387 RESID 120 (T): -2.687 0.346 0.207 -1.851 1.217 -0.212 RESID 121 (E): 1.966 0.216 -0.719 -1.163 0.031 0.208 RESID 122 (R): 2.602 0.140 0.398 0.129 0.534 0.718 RESID 123 (N): -0.486 0.085 0.650 0.361 0.149 0.530 RESID 124 (A): -0.539 0.228 0.352 -0.206 0.291 -0.358 RESID 125 (R): -1.862 -0.263 0.247 0.863 -0.281 -0.043 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 63 Average Difference: -0.087 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 61 Average Difference: -0.061 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.786 ppm Count: 66 Average Difference: -0.205 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 67 Average Difference: -0.196 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 0.794 ppm Count: 59 Average Difference: -0.148 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 63 Average Difference: -0.206 +/- 0.350 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.754 -0.017 RESID 59 (H): C 174.845 174.845 173.530 1.315 RESID 59 (H): CA 56.432 56.432 55.295 1.137 RESID 59 (H): CB 30.554 30.554 31.421 -0.867 RESID 60 (M): N 121.666 121.666 127.490 -5.824 RESID 60 (M): HA 4.462 4.462 4.698 -0.236 RESID 60 (M): C 175.495 175.495 175.308 0.187 RESID 60 (M): CA 55.475 55.475 55.130 0.345 RESID 60 (M): H 8.324 8.324 8.815 -0.491 RESID 61 (A): N 125.934 125.934 128.487 -2.553 RESID 61 (A): HA 4.347 4.347 4.395 -0.048 RESID 61 (A): C 177.394 177.394 177.187 0.207 RESID 61 (A): CA 52.572 52.572 53.297 -0.725 RESID 61 (A): CB 19.475 19.475 19.634 -0.160 RESID 61 (A): H 8.438 8.438 8.330 0.108 RESID 62 (M): N 120.125 120.125 115.755 4.370 RESID 62 (M): HA 4.489 4.489 4.691 -0.202 RESID 62 (M): C 175.850 175.850 174.316 1.534 RESID 62 (M): CA 55.350 55.350 54.309 1.041 RESID 62 (M): H 8.369 8.369 7.632 0.737 RESID 63 (K): N 124.280 124.280 121.309 2.971 RESID 63 (K): HA 4.645 4.645 4.646 -0.001 RESID 63 (K): C 173.722 173.722 174.410 -0.688 RESID 63 (K): CA 54.242 54.242 54.274 -0.032 RESID 63 (K): CB 32.640 32.640 31.994 0.646 RESID 63 (K): H 8.390 8.390 8.343 0.047 RESID 64 (P): HA 4.743 4.743 4.541 0.202 RESID 64 (P): CA 61.556 61.556 61.736 -0.180 RESID 64 (P): CB 30.947 30.947 31.487 -0.540 RESID 65 (P): HA 4.463 4.463 4.432 0.031 RESID 65 (P): C 177.677 177.677 177.408 0.269 RESID 65 (P): CA 63.478 63.478 62.858 0.620 RESID 65 (P): CB 32.089 32.089 31.637 0.452 RESID 66 (G): N 109.177 109.177 111.747 -2.570 RESID 66 (G): C 173.968 173.968 174.403 -0.435 RESID 66 (G): CA 45.248 45.248 45.703 -0.455 RESID 66 (G): H 8.501 8.501 8.318 0.183 RESID 67 (A): N 123.867 123.867 121.817 2.050 RESID 67 (A): HA 4.388 4.388 4.405 -0.017 RESID 67 (A): C 177.984 177.984 176.356 1.628 RESID 67 (A): CA 52.558 52.558 51.744 0.814 RESID 67 (A): CB 19.392 19.392 17.228 2.164 RESID 67 (A): H 8.224 8.224 8.257 -0.033 RESID 68 (Q): N 119.754 119.754 122.928 -3.174 RESID 68 (Q): HA 4.389 4.389 4.328 0.061 RESID 68 (Q): C 176.666 176.666 176.402 0.264 RESID 68 (Q): CA 56.258 56.258 56.206 0.052 RESID 68 (Q): CB 29.511 29.511 30.314 -0.803 RESID 68 (Q): H 8.540 8.540 8.105 0.435 RESID 69 (G): N 110.258 110.258 109.974 0.284 RESID 69 (G): C 174.333 174.333 174.923 -0.590 RESID 69 (G): CA 45.516 45.516 45.101 0.415 RESID 69 (G): H 8.516 8.516 8.534 -0.018 RESID 70 (S): N 116.141 116.141 119.572 -3.431 RESID 70 (S): HA 4.504 4.504 4.081 0.423 RESID 70 (S): C 174.792 174.792 175.786 -0.994 RESID 70 (S): CA 58.792 58.792 61.026 -2.234 RESID 70 (S): CB 64.011 64.011 63.370 0.641 RESID 70 (S): H 8.387 8.387 8.047 0.340 RESID 71 (Q): N 122.245 122.245 120.782 1.463 RESID 71 (Q): HA 4.404 4.404 4.547 -0.143 RESID 71 (Q): C 176.805 176.805 175.293 1.512 RESID 71 (Q): CA 57.233 57.233 55.342 1.891 RESID 71 (Q): CB 29.111 29.111 27.270 1.841 RESID 71 (Q): H 8.639 8.639 8.262 0.377 RESID 72 (S): N 116.778 116.778 118.944 -2.166 RESID 72 (S): HA 4.536 4.536 4.352 0.184 RESID 72 (S): C 175.305 175.305 175.644 -0.339 RESID 72 (S): CA 59.356 59.356 61.435 -2.079 RESID 72 (S): CB 63.977 63.977 63.086 0.891 RESID 72 (S): H 8.516 8.516 8.136 0.380 RESID 73 (T): N 119.063 119.063 115.590 3.473 RESID 73 (T): HA 4.045 4.045 4.313 -0.268 RESID 73 (T): C 176.016 176.016 175.477 0.539 RESID 73 (T): CA 65.705 65.705 63.503 2.202 RESID 73 (T): CB 68.743 68.743 69.014 -0.271 RESID 73 (T): H 8.305 8.305 8.603 -0.298 RESID 74 (Y): N 118.707 118.707 120.830 -2.123 RESID 74 (Y): HA 4.274 4.274 4.491 -0.217 RESID 74 (Y): C 177.613 177.613 176.885 0.728 RESID 74 (Y): CA 61.104 61.104 60.523 0.581 RESID 74 (Y): CB 38.117 38.117 38.801 -0.684 RESID 74 (Y): H 7.905 7.905 8.418 -0.513 RESID 75 (T): N 114.583 114.583 116.072 -1.489 RESID 75 (T): HA 3.992 3.992 3.935 0.057 RESID 75 (T): C 177.381 177.381 176.121 1.260 RESID 75 (T): CA 66.363 66.363 66.570 -0.207 RESID 75 (T): CB 68.324 68.324 68.388 -0.064 RESID 75 (T): H 8.027 8.027 7.686 0.341 RESID 76 (D): N 124.495 124.495 121.931 2.564 RESID 76 (D): HA 4.497 4.497 4.335 0.162 RESID 76 (D): C 178.510 178.510 177.851 0.659 RESID 76 (D): CA 57.287 57.287 57.548 -0.261 RESID 76 (D): CB 40.229 40.229 40.834 -0.605 RESID 76 (D): H 8.293 8.293 8.354 -0.061 RESID 77 (L): N 121.803 121.803 120.620 1.183 RESID 77 (L): HA 4.003 4.003 3.791 0.212 RESID 77 (L): C 177.976 177.976 177.579 0.397 RESID 77 (L): CA 58.024 58.024 57.695 0.329 RESID 77 (L): CB 41.922 41.922 41.330 0.592 RESID 77 (L): H 8.301 8.301 7.262 1.039 RESID 78 (L): N 119.070 119.070 118.858 0.212 RESID 78 (L): HA 4.037 4.037 3.804 0.233 RESID 78 (L): C 179.095 179.095 178.569 0.526 RESID 78 (L): CA 58.646 58.646 58.090 0.556 RESID 78 (L): CB 41.317 41.317 41.454 -0.137 RESID 78 (L): H 8.380 8.380 7.496 0.884 RESID 79 (S): N 114.297 114.297 114.934 -0.637 RESID 79 (S): HA 4.337 4.337 4.086 0.251 RESID 79 (S): C 176.729 176.729 176.471 0.258 RESID 79 (S): CA 62.031 62.031 62.397 -0.366 RESID 79 (S): CB 62.761 62.761 62.877 -0.116 RESID 79 (S): H 7.976 7.976 7.813 0.163 RESID 80 (V): N 122.776 122.776 123.375 -0.599 RESID 80 (V): HA 3.861 3.861 3.781 0.080 RESID 80 (V): C 178.463 178.463 178.180 0.283 RESID 80 (V): CA 66.195 66.195 66.080 0.115 RESID 80 (V): CB 31.912 31.912 30.876 1.036 RESID 80 (V): H 8.126 8.126 7.865 0.261 RESID 81 (I): N 121.312 121.312 118.951 2.361 RESID 81 (I): HA 3.795 3.795 3.667 0.128 RESID 81 (I): C 177.475 177.475 178.371 -0.896 RESID 81 (I): CA 65.125 65.125 64.153 0.972 RESID 81 (I): CB 37.730 37.730 36.136 1.594 RESID 81 (I): H 8.236 8.236 7.919 0.317 RESID 82 (E): N 119.637 119.637 120.143 -0.506 RESID 82 (E): HA 4.159 4.159 3.983 0.176 RESID 82 (E): C 180.592 180.592 179.254 1.338 RESID 82 (E): CA 59.178 59.178 59.450 -0.272 RESID 82 (E): CB 29.267 29.267 29.392 -0.124 RESID 82 (E): H 8.326 8.326 7.660 0.666 RESID 83 (E): N 119.955 119.955 118.995 0.960 RESID 83 (E): HA 4.059 4.059 4.051 0.008 RESID 83 (E): C 179.428 179.428 179.283 0.145 RESID 83 (E): CA 59.590 59.590 58.709 0.881 RESID 83 (E): CB 29.271 29.271 29.602 -0.332 RESID 83 (E): H 8.383 8.383 8.202 0.181 RESID 84 (M): N 118.367 118.367 118.610 -0.243 RESID 84 (M): HA 4.066 4.066 4.104 -0.038 RESID 84 (M): C 179.303 179.303 178.353 0.950 RESID 84 (M): CA 60.047 60.047 59.230 0.817 RESID 84 (M): CB 34.431 34.431 32.676 1.755 RESID 84 (M): H 8.335 8.335 8.211 0.124 RESID 85 (G): N 104.067 104.067 105.126 -1.059 RESID 85 (G): C 176.612 176.612 174.915 1.697 RESID 85 (G): CA 47.543 47.543 46.762 0.781 RESID 85 (G): H 8.219 8.219 7.931 0.288 RESID 86 (K): N 119.651 119.651 118.971 0.680 RESID 86 (K): HA 4.273 4.273 4.165 0.108 RESID 86 (K): C 177.390 177.390 178.619 -1.229 RESID 86 (K): CA 58.481 58.481 58.897 -0.416 RESID 86 (K): CB 32.594 32.594 32.442 0.152 RESID 86 (K): H 7.585 7.585 7.269 0.316 RESID 87 (E): N 114.250 114.250 119.283 -5.033 RESID 87 (E): HA 5.185 5.185 4.172 1.013 RESID 87 (E): C 179.381 179.381 178.772 0.609 RESID 87 (E): CA 54.803 54.803 58.018 -3.215 RESID 87 (E): CB 29.632 29.632 28.874 0.758 RESID 87 (E): H 7.710 7.710 7.683 0.027 RESID 88 (I): N 122.587 122.587 120.696 1.891 RESID 88 (I): HA 3.476 3.476 3.748 -0.272 RESID 88 (I): C 175.990 175.990 177.790 -1.800 RESID 88 (I): CA 67.511 67.511 64.902 2.609 RESID 88 (I): CB 37.958 37.958 37.447 0.512 RESID 88 (I): H 7.471 7.471 7.533 -0.062 RESID 89 (R): N 118.954 118.954 120.814 -1.860 RESID 89 (R): HA 4.369 4.369 4.286 0.083 RESID 89 (R): C 176.834 176.834 175.495 1.339 RESID 89 (R): CA 61.389 61.389 60.456 0.933 RESID 89 (R): CB 26.898 26.898 27.938 -1.040 RESID 89 (R): H 8.983 8.983 7.587 1.396 RESID 90 (P): HA 4.537 4.537 4.379 0.158 RESID 90 (P): C 178.848 178.848 178.607 0.241 RESID 90 (P): CA 65.970 65.970 65.767 0.203 RESID 90 (P): CB 30.262 30.262 31.270 -1.008 RESID 91 (T): N 118.284 118.284 116.400 1.884 RESID 91 (T): HA 4.461 4.461 4.243 0.218 RESID 91 (T): C 176.982 176.982 177.181 -0.199 RESID 91 (T): CA 67.247 67.247 67.401 -0.154 RESID 91 (T): CB 69.454 69.454 68.628 0.826 RESID 91 (T): H 7.734 7.734 8.031 -0.297 RESID 92 (Y): N 123.739 123.739 122.781 0.958 RESID 92 (Y): HA 4.844 4.844 4.233 0.611 RESID 92 (Y): C 177.320 177.320 175.982 1.338 RESID 92 (Y): CA 58.808 58.808 60.677 -1.869 RESID 92 (Y): CB 39.201 39.201 38.505 0.695 RESID 92 (Y): H 8.420 8.420 8.129 0.291 RESID 93 (A): N 120.159 120.159 118.640 1.519 RESID 93 (A): HA 4.171 4.171 4.307 -0.136 RESID 93 (A): C 177.685 177.685 177.479 0.206 RESID 93 (A): CA 51.979 51.979 52.354 -0.375 RESID 93 (A): CB 18.511 18.511 19.481 -0.970 RESID 93 (A): H 7.929 7.929 7.713 0.216 RESID 94 (G): N 108.770 108.770 106.291 2.479 RESID 94 (G): C 174.896 174.896 174.855 0.041 RESID 94 (G): CA 45.882 45.882 44.704 1.178 RESID 94 (G): H 8.311 8.311 7.689 0.622 RESID 95 (S): N 115.316 115.316 119.416 -4.100 RESID 95 (S): HA 4.774 4.774 4.445 0.329 RESID 95 (S): C 175.089 175.089 175.183 -0.094 RESID 95 (S): CA 57.083 57.083 58.459 -1.376 RESID 95 (S): CB 62.543 62.543 62.357 0.186 RESID 95 (S): H 8.363 8.363 8.117 0.246 RESID 96 (K): N 134.180 134.180 127.309 6.871 RESID 96 (K): HA 3.984 3.984 3.927 0.057 RESID 96 (K): C 178.195 178.195 177.801 0.394 RESID 96 (K): CA 59.897 59.897 59.937 -0.040 RESID 96 (K): CB 32.947 32.947 32.052 0.895 RESID 96 (K): H 9.099 9.099 7.895 1.204 RESID 97 (S): N 113.650 113.650 116.066 -2.416 RESID 97 (S): HA 4.230 4.230 4.190 0.040 RESID 97 (S): C 177.304 177.304 176.260 1.044 RESID 97 (S): CA 61.152 61.152 61.647 -0.495 RESID 97 (S): CB 62.101 62.101 62.489 -0.388 RESID 97 (S): H 8.383 8.383 8.615 -0.232 RESID 98 (A): N 126.790 126.790 124.514 2.276 RESID 98 (A): HA 4.027 4.027 4.073 -0.046 RESID 98 (A): C 178.317 178.317 179.297 -0.980 RESID 98 (A): CA 55.307 55.307 54.427 0.880 RESID 98 (A): CB 19.758 19.758 18.573 1.185 RESID 98 (A): H 7.771 7.771 8.062 -0.291 RESID 99 (M): N 119.910 119.910 119.520 0.390 RESID 99 (M): HA 3.944 3.944 4.165 -0.221 RESID 99 (M): C 178.584 178.584 178.175 0.409 RESID 99 (M): CA 59.584 59.584 58.859 0.725 RESID 99 (M): H 7.856 7.856 8.064 -0.208 RESID 100 (E): N 118.105 118.105 119.480 -1.375 RESID 100 (E): HA 3.983 3.983 4.076 -0.093 RESID 100 (E): C 180.292 180.292 179.037 1.255 RESID 100 (E): CA 59.434 59.434 59.436 -0.002 RESID 100 (E): CB 29.248 29.248 29.160 0.088 RESID 100 (E): H 8.255 8.255 8.021 0.234 RESID 101 (R): N 120.780 120.780 119.393 1.387 RESID 101 (R): HA 4.033 4.033 4.124 -0.091 RESID 101 (R): C 180.619 180.619 178.990 1.629 RESID 101 (R): CA 60.797 60.797 58.937 1.860 RESID 101 (R): CB 30.805 30.805 30.210 0.595 RESID 101 (R): H 7.973 7.973 7.682 0.291 RESID 102 (L): N 125.866 125.866 121.823 4.043 RESID 102 (L): HA 4.143 4.143 4.061 0.082 RESID 102 (L): C 178.209 178.209 178.203 0.006 RESID 102 (L): CA 59.192 59.192 57.636 1.556 RESID 102 (L): CB 41.820 41.820 41.668 0.152 RESID 102 (L): H 8.781 8.781 8.407 0.374 RESID 103 (K): N 118.426 118.426 118.342 0.084 RESID 103 (K): HA 3.848 3.848 3.927 -0.079 RESID 103 (K): C 179.666 179.666 179.165 0.501 RESID 103 (K): CA 60.600 60.600 59.169 1.431 RESID 103 (K): CB 32.731 32.731 31.812 0.919 RESID 103 (K): H 8.573 8.573 8.166 0.407 RESID 104 (R): N 117.936 117.936 119.715 -1.779 RESID 104 (R): HA 4.050 4.050 4.049 0.001 RESID 104 (R): C 179.190 179.190 178.546 0.644 RESID 104 (R): CA 59.536 59.536 59.071 0.466 RESID 104 (R): CB 30.050 30.050 30.025 0.025 RESID 104 (R): H 8.154 8.154 8.046 0.108 RESID 105 (G): N 110.339 110.339 107.200 3.139 RESID 105 (G): C 174.974 174.974 176.121 -1.147 RESID 105 (G): CA 47.706 47.706 47.206 0.500 RESID 105 (G): H 8.265 8.265 8.168 0.098 RESID 106 (I): N 122.669 122.669 122.738 -0.069 RESID 106 (I): HA 3.721 3.721 3.886 -0.165 RESID 106 (I): C 177.749 177.749 178.208 -0.459 RESID 106 (I): CA 63.111 63.111 63.365 -0.254 RESID 106 (I): CB 36.286 36.286 38.066 -1.780 RESID 106 (I): H 8.028 8.028 7.530 0.498 RESID 107 (I): N 119.626 119.626 120.002 -0.376 RESID 107 (I): HA 3.652 3.652 3.669 -0.017 RESID 107 (I): C 179.292 179.292 177.806 1.486 RESID 107 (I): CA 65.307 65.307 64.734 0.573 RESID 107 (I): CB 38.409 38.409 37.465 0.944 RESID 107 (I): H 7.481 7.481 7.640 -0.159 RESID 108 (H): N 120.644 120.644 120.038 0.606 RESID 108 (H): HA 4.702 4.702 4.197 0.505 RESID 108 (H): C 177.121 177.121 177.138 -0.017 RESID 108 (H): CA 57.564 57.564 59.500 -1.936 RESID 108 (H): CB 30.444 30.444 30.499 -0.055 RESID 108 (H): H 8.396 8.396 8.433 -0.037 RESID 109 (A): N 121.460 121.460 121.101 0.359 RESID 109 (A): HA 3.908 3.908 3.910 -0.002 RESID 109 (A): C 178.810 178.810 179.136 -0.326 RESID 109 (A): CA 55.575 55.575 55.114 0.461 RESID 109 (A): CB 17.599 17.599 18.360 -0.761 RESID 109 (A): H 9.416 9.416 8.389 1.027 RESID 110 (R): N 116.845 116.845 120.203 -3.358 RESID 110 (R): HA 3.733 3.733 4.020 -0.287 RESID 110 (R): C 177.800 177.800 178.275 -0.475 RESID 110 (R): CA 60.431 60.431 58.463 1.968 RESID 110 (R): CB 30.890 30.890 29.610 1.280 RESID 110 (R): H 8.579 8.579 8.197 0.382 RESID 111 (A): N 120.689 120.689 121.175 -0.486 RESID 111 (A): HA 4.160 4.160 4.110 0.050 RESID 111 (A): C 181.315 181.315 179.649 1.666 RESID 111 (A): CA 55.413 55.413 55.008 0.405 RESID 111 (A): CB 18.066 18.066 18.489 -0.423 RESID 111 (A): H 7.808 7.808 7.758 0.050 RESID 112 (L): N 119.511 119.511 119.183 0.328 RESID 112 (L): C 179.788 179.788 179.243 0.545 RESID 112 (L): CA 57.997 57.997 57.841 0.156 RESID 112 (L): CB 42.873 42.873 41.974 0.899 RESID 112 (L): H 8.308 8.308 7.803 0.505 RESID 113 (V): N 119.879 119.879 118.162 1.717 RESID 113 (V): HA 3.554 3.554 3.571 -0.017 RESID 113 (V): C 178.238 178.238 177.855 0.383 RESID 113 (V): CA 67.641 67.641 66.629 1.012 RESID 113 (V): CB 31.376 31.376 31.424 -0.048 RESID 113 (V): H 8.502 8.502 8.063 0.439 RESID 114 (R): N 118.928 118.928 119.884 -0.956 RESID 114 (R): HA 3.989 3.989 3.992 -0.003 RESID 114 (R): C 179.368 179.368 178.630 0.738 RESID 114 (R): CA 60.207 60.207 59.304 0.903 RESID 114 (R): CB 28.572 28.572 29.630 -1.058 RESID 114 (R): H 8.335 8.335 7.736 0.599 RESID 115 (E): N 120.444 120.444 118.323 2.121 RESID 115 (E): HA 4.208 4.208 4.152 0.056 RESID 115 (E): C 178.931 178.931 179.036 -0.105 RESID 115 (E): CA 59.283 59.283 59.060 0.223 RESID 115 (E): CB 29.101 29.101 29.240 -0.139 RESID 115 (E): H 7.971 7.971 7.921 0.050 RESID 116 (C): N 118.789 118.789 118.203 0.586 RESID 116 (C): HA 4.107 4.107 4.297 -0.190 RESID 116 (C): C 177.264 177.264 176.957 0.307 RESID 116 (C): CA 62.959 62.959 62.992 -0.033 RESID 116 (C): CB 26.607 26.607 28.140 -1.533 RESID 116 (C): H 7.989 7.989 7.997 -0.008 RESID 117 (L): N 120.670 120.670 120.484 0.186 RESID 117 (L): HA 3.948 3.948 3.959 -0.011 RESID 117 (L): C 178.291 178.291 179.077 -0.786 RESID 117 (L): CA 57.269 57.269 57.697 -0.428 RESID 117 (L): CB 42.233 42.233 41.545 0.688 RESID 117 (L): H 8.028 8.028 8.078 -0.050 RESID 118 (A): N 122.520 122.520 120.271 2.249 RESID 118 (A): HA 4.204 4.204 4.059 0.145 RESID 118 (A): C 179.805 179.805 179.907 -0.102 RESID 118 (A): CA 54.409 54.409 54.883 -0.474 RESID 118 (A): CB 18.370 18.370 18.567 -0.197 RESID 118 (A): H 8.000 8.000 7.711 0.289 RESID 119 (E): N 118.901 118.901 117.870 1.031 RESID 119 (E): HA 4.184 4.184 4.145 0.039 RESID 119 (E): C 178.082 178.082 178.801 -0.719 RESID 119 (E): CA 58.452 58.452 58.761 -0.309 RESID 119 (E): CB 29.666 29.666 28.988 0.678 RESID 119 (E): H 8.094 8.094 8.053 0.041 RESID 120 (T): N 113.828 113.828 117.460 -3.632 RESID 120 (T): HA 4.251 4.251 3.889 0.362 RESID 120 (T): C 176.051 176.051 176.191 -0.140 RESID 120 (T): CA 64.664 64.664 66.972 -2.308 RESID 120 (T): CB 69.543 69.543 68.355 1.188 RESID 120 (T): H 7.976 7.976 8.252 -0.276 RESID 121 (E): N 121.927 121.927 120.652 1.275 RESID 121 (E): HA 4.244 4.244 4.049 0.195 RESID 121 (E): C 177.730 177.730 177.570 0.160 RESID 121 (E): CA 57.924 57.924 58.551 -0.627 RESID 121 (E): CB 29.902 29.902 28.883 1.019 RESID 121 (E): H 8.073 8.073 7.760 0.313 RESID 122 (R): N 120.226 120.226 117.895 2.331 RESID 122 (R): HA 4.254 4.254 4.221 0.033 RESID 122 (R): C 177.289 177.289 177.345 -0.056 RESID 122 (R): CA 57.711 57.711 56.828 0.883 RESID 122 (R): CB 30.822 30.822 30.349 0.473 RESID 122 (R): H 8.081 8.081 7.628 0.453 RESID 123 (N): N 118.062 118.062 119.175 -1.113 RESID 123 (N): HA 4.742 4.742 4.697 0.045 RESID 123 (N): C 175.035 175.035 175.158 -0.123 RESID 123 (N): CA 53.720 53.720 53.360 0.360 RESID 123 (N): CB 39.042 39.042 39.612 -0.570 RESID 123 (N): H 8.229 8.229 7.612 0.617 RESID 124 (A): N 123.469 123.469 125.152 -1.683 RESID 124 (A): HA 4.392 4.392 4.391 0.001 RESID 124 (A): C 177.587 177.587 177.392 0.195 RESID 124 (A): CA 52.779 52.779 51.285 1.494 RESID 124 (A): CB 19.365 19.365 19.000 0.365 RESID 124 (A): H 7.989 7.989 8.495 -0.506 RESID 125 (R): N 120.186 120.186 120.917 -0.731 RESID 125 (R): HA 4.486 4.486 4.203 0.283 RESID 125 (R): C 175.804 175.804 175.314 0.490 RESID 125 (R): CA 56.252 56.252 56.980 -0.728 RESID 125 (R): CB 30.858 30.858 30.639 0.220 RESID 125 (R): H 8.200 8.200 7.854 0.346 N HA C CA CB H RESID 60 (M): -5.824 -0.236 0.187 0.345 ----- -0.491 RESID 61 (A): -2.553 -0.048 0.207 -0.725 -0.160 0.108 RESID 62 (M): 4.370 -0.202 1.534 1.041 ----- 0.737 RESID 63 (K): 2.971 -0.001 -0.688 -0.032 0.646 0.047 RESID 64 (P): ----- 0.202 ----- -0.180 -0.540 ----- RESID 65 (P): ----- 0.031 0.269 0.620 0.452 ----- RESID 66 (G): -2.570 ----- -0.435 -0.455 ----- 0.183 RESID 67 (A): 2.050 -0.017 1.628 0.814 2.164 -0.033 RESID 68 (Q): -3.174 0.061 0.264 0.052 -0.803 0.435 RESID 69 (G): 0.284 ----- -0.590 0.415 ----- -0.018 RESID 70 (S): -3.431 0.423 -0.994 -2.234 0.641 0.340 RESID 71 (Q): 1.463 -0.143 1.512 1.891 1.841 0.377 RESID 72 (S): -2.166 0.184 -0.339 -2.079 0.891 0.380 RESID 73 (T): 3.473 -0.268 0.539 2.202 -0.271 -0.298 RESID 74 (Y): -2.123 -0.217 0.728 0.581 -0.684 -0.513 RESID 75 (T): -1.489 0.057 1.260 -0.207 -0.064 0.341 RESID 76 (D): 2.564 0.162 0.659 -0.261 -0.605 -0.061 RESID 77 (L): 1.183 0.212 0.397 0.329 0.592 1.039 RESID 78 (L): 0.212 0.233 0.526 0.556 -0.137 0.884 RESID 79 (S): -0.637 0.251 0.258 -0.366 -0.116 0.163 RESID 80 (V): -0.599 0.080 0.283 0.115 1.036 0.261 RESID 81 (I): 2.361 0.128 -0.896 0.972 1.594 0.317 RESID 82 (E): -0.506 0.176 1.338 -0.272 -0.124 0.666 RESID 83 (E): 0.960 0.008 0.145 0.881 -0.332 0.181 RESID 84 (M): -0.243 -0.038 0.950 0.817 1.755 0.124 RESID 85 (G): -1.059 ----- 1.697 0.781 ----- 0.288 RESID 86 (K): 0.680 0.108 -1.229 -0.416 0.152 0.316 RESID 87 (E): -5.033 1.013 0.609 -3.215 0.758 0.027 RESID 88 (I): 1.891 -0.272 -1.800 2.609 0.512 -0.062 RESID 89 (R): -1.860 0.083 1.339 0.933 -1.040 1.396 RESID 90 (P): ----- 0.158 0.241 0.203 -1.008 ----- RESID 91 (T): 1.884 0.218 -0.199 -0.154 0.826 -0.297 RESID 92 (Y): 0.958 0.611 1.338 -1.869 0.695 0.291 RESID 93 (A): 1.519 -0.136 0.206 -0.375 -0.970 0.216 RESID 94 (G): 2.479 ----- 0.041 1.178 ----- 0.622 RESID 95 (S): -4.100 0.329 -0.094 -1.376 0.186 0.246 RESID 96 (K): 6.871 0.057 0.394 -0.040 0.895 1.204 RESID 97 (S): -2.416 0.040 1.044 -0.495 -0.388 -0.232 RESID 98 (A): 2.276 -0.046 -0.980 0.880 1.185 -0.291 RESID 99 (M): 0.390 -0.221 0.409 0.725 ----- -0.208 RESID 100 (E): -1.375 -0.093 1.255 -0.002 0.088 0.234 RESID 101 (R): 1.387 -0.091 1.629 1.860 0.595 0.291 RESID 102 (L): 4.043 0.082 0.006 1.556 0.152 0.374 RESID 103 (K): 0.084 -0.079 0.501 1.431 0.919 0.407 RESID 104 (R): -1.779 0.001 0.644 0.466 0.025 0.108 RESID 105 (G): 3.139 ----- -1.147 0.500 ----- 0.098 RESID 106 (I): -0.069 -0.165 -0.459 -0.254 -1.780 0.498 RESID 107 (I): -0.376 -0.017 1.486 0.573 0.944 -0.159 RESID 108 (H): 0.606 0.505 -0.017 -1.936 -0.055 -0.037 RESID 109 (A): 0.359 -0.002 -0.326 0.461 -0.761 1.027 RESID 110 (R): -3.358 -0.287 -0.475 1.968 1.280 0.382 RESID 111 (A): -0.486 0.050 1.666 0.405 -0.423 0.050 RESID 112 (L): 0.328 ----- 0.545 0.156 0.899 0.505 RESID 113 (V): 1.717 -0.017 0.383 1.012 -0.048 0.439 RESID 114 (R): -0.956 -0.003 0.738 0.903 -1.058 0.599 RESID 115 (E): 2.121 0.056 -0.105 0.223 -0.139 0.050 RESID 116 (C): 0.586 -0.190 0.307 -0.033 -1.533 -0.008 RESID 117 (L): 0.186 -0.011 -0.786 -0.428 0.688 -0.050 RESID 118 (A): 2.249 0.145 -0.102 -0.474 -0.197 0.289 RESID 119 (E): 1.031 0.039 -0.719 -0.309 0.678 0.041 RESID 120 (T): -3.632 0.362 -0.140 -2.308 1.188 -0.276 RESID 121 (E): 1.275 0.195 0.160 -0.627 1.019 0.313 RESID 122 (R): 2.331 0.033 -0.056 0.883 0.473 0.453 RESID 123 (N): -1.113 0.045 -0.123 0.360 -0.570 0.617 RESID 124 (A): -1.683 0.001 0.195 1.494 0.365 -0.506 RESID 125 (R): -0.731 0.283 0.490 -0.728 0.220 0.346 DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 63 Average Difference: -0.110 +/- 2.372 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 61 Average Difference: -0.062 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 66 Average Difference: -0.282 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 67 Average Difference: -0.186 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 59 Average Difference: -0.198 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 63 Average Difference: -0.234 +/- 0.389 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.605 0.132 RESID 59 (H): C 174.845 174.845 174.459 0.386 RESID 59 (H): CA 56.432 56.432 56.022 0.410 RESID 59 (H): CB 30.554 30.554 28.808 1.746 RESID 60 (M): N 121.666 121.666 124.136 -2.470 RESID 60 (M): HA 4.462 4.462 4.546 -0.084 RESID 60 (M): C 175.495 175.495 175.619 -0.124 RESID 60 (M): CA 55.475 55.475 54.810 0.665 RESID 60 (M): H 8.324 8.324 7.946 0.378 RESID 61 (A): N 125.934 125.934 130.001 -4.067 RESID 61 (A): HA 4.347 4.347 4.598 -0.251 RESID 61 (A): C 177.394 177.394 176.775 0.619 RESID 61 (A): CA 52.572 52.572 51.130 1.442 RESID 61 (A): CB 19.475 19.475 19.246 0.229 RESID 61 (A): H 8.438 8.438 8.696 -0.258 RESID 62 (M): N 120.125 120.125 122.950 -2.825 RESID 62 (M): HA 4.489 4.489 4.337 0.152 RESID 62 (M): C 175.850 175.850 176.009 -0.159 RESID 62 (M): CA 55.350 55.350 55.361 -0.011 RESID 62 (M): H 8.369 8.369 8.598 -0.229 RESID 63 (K): N 124.280 124.280 125.461 -1.181 RESID 63 (K): HA 4.645 4.645 4.734 -0.089 RESID 63 (K): C 173.722 173.722 174.321 -0.599 RESID 63 (K): CA 54.242 54.242 54.612 -0.370 RESID 63 (K): CB 32.640 32.640 32.356 0.284 RESID 63 (K): H 8.390 8.390 8.576 -0.186 RESID 64 (P): HA 4.743 4.743 4.659 0.084 RESID 64 (P): CA 61.556 61.556 61.680 -0.124 RESID 64 (P): CB 30.947 30.947 31.438 -0.491 RESID 65 (P): HA 4.463 4.463 4.372 0.091 RESID 65 (P): C 177.677 177.677 176.641 1.036 RESID 65 (P): CA 63.478 63.478 63.060 0.417 RESID 65 (P): CB 32.089 32.089 31.129 0.960 RESID 66 (G): N 109.177 109.177 111.568 -2.391 RESID 66 (G): C 173.968 173.968 173.519 0.449 RESID 66 (G): CA 45.248 45.248 44.879 0.369 RESID 66 (G): H 8.501 8.501 8.021 0.480 RESID 67 (A): N 123.867 123.867 127.258 -3.391 RESID 67 (A): HA 4.388 4.388 4.666 -0.278 RESID 67 (A): C 177.984 177.984 176.969 1.015 RESID 67 (A): CA 52.558 52.558 52.320 0.238 RESID 67 (A): CB 19.392 19.392 20.369 -0.977 RESID 67 (A): H 8.224 8.224 8.496 -0.272 RESID 68 (Q): N 119.754 119.754 122.075 -2.321 RESID 68 (Q): HA 4.389 4.389 4.329 0.060 RESID 68 (Q): C 176.666 176.666 176.485 0.181 RESID 68 (Q): CA 56.258 56.258 55.683 0.575 RESID 68 (Q): CB 29.511 29.511 29.255 0.256 RESID 68 (Q): H 8.540 8.540 8.816 -0.276 RESID 69 (G): N 110.258 110.258 108.094 2.164 RESID 69 (G): C 174.333 174.333 173.795 0.538 RESID 69 (G): CA 45.516 45.516 44.545 0.971 RESID 69 (G): H 8.516 8.516 8.267 0.249 RESID 70 (S): N 116.141 116.141 117.722 -1.581 RESID 70 (S): HA 4.504 4.504 4.593 -0.089 RESID 70 (S): C 174.792 174.792 174.575 0.217 RESID 70 (S): CA 58.792 58.792 58.229 0.563 RESID 70 (S): CB 64.011 64.011 63.301 0.710 RESID 70 (S): H 8.387 8.387 8.495 -0.108 RESID 71 (Q): N 122.245 122.245 121.637 0.608 RESID 71 (Q): HA 4.404 4.404 4.542 -0.138 RESID 71 (Q): C 176.805 176.805 176.147 0.658 RESID 71 (Q): CA 57.233 57.233 55.088 2.145 RESID 71 (Q): CB 29.111 29.111 28.832 0.279 RESID 71 (Q): H 8.639 8.639 8.407 0.232 RESID 72 (S): N 116.778 116.778 115.741 1.037 RESID 72 (S): HA 4.536 4.536 4.303 0.233 RESID 72 (S): C 175.305 175.305 176.375 -1.070 RESID 72 (S): CA 59.356 59.356 61.815 -2.459 RESID 72 (S): CB 63.977 63.977 62.734 1.243 RESID 72 (S): H 8.516 8.516 8.378 0.138 RESID 73 (T): N 119.063 119.063 116.868 2.195 RESID 73 (T): HA 4.045 4.045 4.225 -0.180 RESID 73 (T): C 176.016 176.016 176.510 -0.494 RESID 73 (T): CA 65.705 65.705 64.935 0.770 RESID 73 (T): CB 68.743 68.743 68.944 -0.201 RESID 73 (T): H 8.305 8.305 8.304 0.001 RESID 74 (Y): N 118.707 118.707 120.393 -1.686 RESID 74 (Y): HA 4.274 4.274 4.353 -0.079 RESID 74 (Y): C 177.613 177.613 176.991 0.622 RESID 74 (Y): CA 61.104 61.104 60.090 1.014 RESID 74 (Y): CB 38.117 38.117 38.521 -0.404 RESID 74 (Y): H 7.905 7.905 8.086 -0.181 RESID 75 (T): N 114.583 114.583 116.366 -1.783 RESID 75 (T): HA 3.992 3.992 3.978 0.014 RESID 75 (T): C 177.381 177.381 175.534 1.847 RESID 75 (T): CA 66.363 66.363 66.774 -0.411 RESID 75 (T): CB 68.324 68.324 68.427 -0.103 RESID 75 (T): H 8.027 8.027 8.235 -0.208 RESID 76 (D): N 124.495 124.495 122.788 1.707 RESID 76 (D): HA 4.497 4.497 4.332 0.166 RESID 76 (D): C 178.510 178.510 178.087 0.423 RESID 76 (D): CA 57.287 57.287 57.516 -0.229 RESID 76 (D): CB 40.229 40.229 40.835 -0.606 RESID 76 (D): H 8.293 8.293 8.044 0.249 RESID 77 (L): N 121.803 121.803 120.439 1.364 RESID 77 (L): HA 4.003 4.003 3.866 0.137 RESID 77 (L): C 177.976 177.976 177.823 0.153 RESID 77 (L): CA 58.024 58.024 57.910 0.114 RESID 77 (L): CB 41.922 41.922 41.621 0.301 RESID 77 (L): H 8.301 8.301 7.478 0.823 RESID 78 (L): N 119.070 119.070 118.591 0.479 RESID 78 (L): HA 4.037 4.037 3.827 0.210 RESID 78 (L): C 179.095 179.095 178.584 0.511 RESID 78 (L): CA 58.646 58.646 57.825 0.821 RESID 78 (L): CB 41.317 41.317 41.281 0.036 RESID 78 (L): H 8.380 8.380 7.382 0.998 RESID 79 (S): N 114.297 114.297 115.205 -0.908 RESID 79 (S): HA 4.337 4.337 4.179 0.158 RESID 79 (S): C 176.729 176.729 176.889 -0.160 RESID 79 (S): CA 62.031 62.031 62.080 -0.049 RESID 79 (S): CB 62.761 62.761 62.709 0.052 RESID 79 (S): H 7.976 7.976 7.710 0.266 RESID 80 (V): N 122.776 122.776 123.376 -0.600 RESID 80 (V): HA 3.861 3.861 3.889 -0.028 RESID 80 (V): C 178.463 178.463 177.896 0.567 RESID 80 (V): CA 66.195 66.195 65.907 0.288 RESID 80 (V): CB 31.912 31.912 31.532 0.380 RESID 80 (V): H 8.126 8.126 7.905 0.221 RESID 81 (I): N 121.312 121.312 118.725 2.587 RESID 81 (I): HA 3.795 3.795 3.714 0.081 RESID 81 (I): C 177.475 177.475 178.444 -0.969 RESID 81 (I): CA 65.125 65.125 63.179 1.946 RESID 81 (I): CB 37.730 37.730 36.003 1.727 RESID 81 (I): H 8.236 8.236 7.778 0.458 RESID 82 (E): N 119.637 119.637 120.478 -0.841 RESID 82 (E): HA 4.159 4.159 4.009 0.150 RESID 82 (E): C 180.592 180.592 178.812 1.780 RESID 82 (E): CA 59.178 59.178 59.215 -0.037 RESID 82 (E): CB 29.267 29.267 29.207 0.060 RESID 82 (E): H 8.326 8.326 7.672 0.654 RESID 83 (E): N 119.955 119.955 117.874 2.081 RESID 83 (E): HA 4.059 4.059 4.110 -0.051 RESID 83 (E): C 179.428 179.428 178.399 1.029 RESID 83 (E): CA 59.590 59.590 58.401 1.189 RESID 83 (E): CB 29.271 29.271 29.721 -0.450 RESID 83 (E): H 8.383 8.383 7.849 0.534 RESID 84 (M): N 118.367 118.367 116.733 1.634 RESID 84 (M): HA 4.066 4.066 4.316 -0.250 RESID 84 (M): C 179.303 179.303 177.786 1.517 RESID 84 (M): CA 60.047 60.047 58.293 1.754 RESID 84 (M): CB 34.431 34.431 33.196 1.235 RESID 84 (M): H 8.335 8.335 8.024 0.311 RESID 85 (G): N 104.067 104.067 106.755 -2.688 RESID 85 (G): C 176.612 176.612 175.259 1.353 RESID 85 (G): CA 47.543 47.543 47.016 0.527 RESID 85 (G): H 8.219 8.219 7.999 0.220 RESID 86 (K): N 119.651 119.651 117.874 1.777 RESID 86 (K): HA 4.273 4.273 4.417 -0.144 RESID 86 (K): C 177.390 177.390 177.184 0.206 RESID 86 (K): CA 58.481 58.481 57.695 0.786 RESID 86 (K): CB 32.594 32.594 32.386 0.208 RESID 86 (K): H 7.585 7.585 7.543 0.042 RESID 87 (E): N 114.250 114.250 119.977 -5.727 RESID 87 (E): HA 5.185 5.185 4.308 0.877 RESID 87 (E): C 179.381 179.381 177.731 1.650 RESID 87 (E): CA 54.803 54.803 56.603 -1.800 RESID 87 (E): CB 29.632 29.632 29.642 -0.010 RESID 87 (E): H 7.710 7.710 7.567 0.143 RESID 88 (I): N 122.587 122.587 120.988 1.599 RESID 88 (I): HA 3.476 3.476 3.611 -0.135 RESID 88 (I): C 175.990 175.990 177.659 -1.669 RESID 88 (I): CA 67.511 67.511 66.070 1.441 RESID 88 (I): CB 37.958 37.958 37.550 0.408 RESID 88 (I): H 7.471 7.471 7.594 -0.123 RESID 89 (R): N 118.954 118.954 119.510 -0.556 RESID 89 (R): HA 4.369 4.369 4.256 0.113 RESID 89 (R): C 176.834 176.834 175.534 1.300 RESID 89 (R): CA 61.389 61.389 61.377 0.013 RESID 89 (R): CB 26.898 26.898 28.459 -1.561 RESID 89 (R): H 8.983 8.983 8.640 0.343 RESID 90 (P): HA 4.537 4.537 4.316 0.221 RESID 90 (P): C 178.848 178.848 178.554 0.294 RESID 90 (P): CA 65.970 65.970 65.857 0.113 RESID 90 (P): CB 30.262 30.262 31.265 -1.003 RESID 91 (T): N 118.284 118.284 116.046 2.238 RESID 91 (T): HA 4.461 4.461 4.272 0.189 RESID 91 (T): C 176.982 176.982 177.095 -0.113 RESID 91 (T): CA 67.247 67.247 67.222 0.025 RESID 91 (T): CB 69.454 69.454 68.656 0.798 RESID 91 (T): H 7.734 7.734 7.917 -0.183 RESID 92 (Y): N 123.739 123.739 123.153 0.586 RESID 92 (Y): HA 4.844 4.844 4.208 0.636 RESID 92 (Y): C 177.320 177.320 175.877 1.443 RESID 92 (Y): CA 58.808 58.808 60.663 -1.855 RESID 92 (Y): CB 39.201 39.201 38.388 0.813 RESID 92 (Y): H 8.420 8.420 8.220 0.200 RESID 93 (A): N 120.159 120.159 118.026 2.133 RESID 93 (A): HA 4.171 4.171 4.302 -0.131 RESID 93 (A): C 177.685 177.685 177.757 -0.072 RESID 93 (A): CA 51.979 51.979 51.996 -0.017 RESID 93 (A): CB 18.511 18.511 19.126 -0.615 RESID 93 (A): H 7.929 7.929 7.649 0.280 RESID 94 (G): N 108.770 108.770 106.700 2.070 RESID 94 (G): C 174.896 174.896 174.867 0.029 RESID 94 (G): CA 45.882 45.882 45.163 0.719 RESID 94 (G): H 8.311 8.311 7.767 0.544 RESID 95 (S): N 115.316 115.316 118.677 -3.361 RESID 95 (S): HA 4.774 4.774 4.503 0.271 RESID 95 (S): C 175.089 175.089 175.052 0.037 RESID 95 (S): CA 57.083 57.083 57.782 -0.699 RESID 95 (S): CB 62.543 62.543 62.347 0.196 RESID 95 (S): H 8.363 8.363 7.969 0.394 RESID 96 (K): N 134.180 134.180 126.086 8.094 RESID 96 (K): HA 3.984 3.984 3.999 -0.015 RESID 96 (K): C 178.195 178.195 178.002 0.193 RESID 96 (K): CA 59.897 59.897 59.636 0.261 RESID 96 (K): CB 32.947 32.947 32.035 0.911 RESID 96 (K): H 9.099 9.099 8.010 1.089 RESID 97 (S): N 113.650 113.650 116.550 -2.900 RESID 97 (S): HA 4.230 4.230 4.203 0.027 RESID 97 (S): C 177.304 177.304 176.171 1.133 RESID 97 (S): CA 61.152 61.152 61.532 -0.380 RESID 97 (S): CB 62.101 62.101 62.596 -0.495 RESID 97 (S): H 8.383 8.383 8.510 -0.127 RESID 98 (A): N 126.790 126.790 124.690 2.100 RESID 98 (A): HA 4.027 4.027 4.152 -0.125 RESID 98 (A): C 178.317 178.317 179.344 -1.027 RESID 98 (A): CA 55.307 55.307 54.567 0.740 RESID 98 (A): CB 19.758 19.758 18.348 1.410 RESID 98 (A): H 7.771 7.771 8.051 -0.280 RESID 99 (M): N 119.910 119.910 119.528 0.382 RESID 99 (M): HA 3.944 3.944 4.086 -0.142 RESID 99 (M): C 178.584 178.584 178.043 0.541 RESID 99 (M): CA 59.584 59.584 59.072 0.512 RESID 99 (M): H 7.856 7.856 8.249 -0.393 RESID 100 (E): N 118.105 118.105 119.876 -1.771 RESID 100 (E): HA 3.983 3.983 3.902 0.081 RESID 100 (E): C 180.292 180.292 178.698 1.594 RESID 100 (E): CA 59.434 59.434 59.951 -0.517 RESID 100 (E): CB 29.248 29.248 29.400 -0.152 RESID 100 (E): H 8.255 8.255 8.046 0.209 RESID 101 (R): N 120.780 120.780 119.548 1.232 RESID 101 (R): HA 4.033 4.033 4.122 -0.089 RESID 101 (R): C 180.619 180.619 178.947 1.672 RESID 101 (R): CA 60.797 60.797 58.459 2.338 RESID 101 (R): CB 30.805 30.805 29.948 0.857 RESID 101 (R): H 7.973 7.973 7.719 0.254 RESID 102 (L): N 125.866 125.866 120.686 5.180 RESID 102 (L): HA 4.143 4.143 4.158 -0.015 RESID 102 (L): C 178.209 178.209 178.341 -0.132 RESID 102 (L): CA 59.192 59.192 57.896 1.296 RESID 102 (L): CB 41.820 41.820 41.789 0.031 RESID 102 (L): H 8.781 8.781 8.373 0.408 RESID 103 (K): N 118.426 118.426 118.951 -0.525 RESID 103 (K): HA 3.848 3.848 3.903 -0.055 RESID 103 (K): C 179.666 179.666 178.942 0.724 RESID 103 (K): CA 60.600 60.600 60.368 0.231 RESID 103 (K): CB 32.731 32.731 32.165 0.566 RESID 103 (K): H 8.573 8.573 8.286 0.287 RESID 104 (R): N 117.936 117.936 119.921 -1.985 RESID 104 (R): HA 4.050 4.050 4.060 -0.010 RESID 104 (R): C 179.190 179.190 178.655 0.535 RESID 104 (R): CA 59.536 59.536 59.295 0.241 RESID 104 (R): CB 30.050 30.050 30.080 -0.030 RESID 104 (R): H 8.154 8.154 8.178 -0.024 RESID 105 (G): N 110.339 110.339 107.650 2.689 RESID 105 (G): C 174.974 174.974 176.267 -1.293 RESID 105 (G): CA 47.706 47.706 47.063 0.643 RESID 105 (G): H 8.265 8.265 8.193 0.072 RESID 106 (I): N 122.669 122.669 123.357 -0.688 RESID 106 (I): HA 3.721 3.721 3.823 -0.102 RESID 106 (I): C 177.749 177.749 178.220 -0.471 RESID 106 (I): CA 63.111 63.111 64.803 -1.692 RESID 106 (I): CB 36.286 36.286 38.328 -2.042 RESID 106 (I): H 8.028 8.028 7.791 0.237 RESID 107 (I): N 119.626 119.626 120.335 -0.709 RESID 107 (I): HA 3.652 3.652 3.518 0.134 RESID 107 (I): C 179.292 179.292 177.781 1.511 RESID 107 (I): CA 65.307 65.307 65.785 -0.478 RESID 107 (I): CB 38.409 38.409 37.534 0.875 RESID 107 (I): H 7.481 7.481 8.157 -0.676 RESID 108 (H): N 120.644 120.644 119.892 0.752 RESID 108 (H): HA 4.702 4.702 4.043 0.659 RESID 108 (H): C 177.121 177.121 177.224 -0.103 RESID 108 (H): CA 57.564 57.564 59.255 -1.690 RESID 108 (H): CB 30.444 30.444 30.478 -0.034 RESID 108 (H): H 8.396 8.396 8.272 0.124 RESID 109 (A): N 121.460 121.460 120.835 0.625 RESID 109 (A): HA 3.908 3.908 3.803 0.105 RESID 109 (A): C 178.810 178.810 179.421 -0.611 RESID 109 (A): CA 55.575 55.575 55.050 0.525 RESID 109 (A): CB 17.599 17.599 18.215 -0.616 RESID 109 (A): H 9.416 9.416 8.300 1.116 RESID 110 (R): N 116.845 116.845 119.180 -2.335 RESID 110 (R): HA 3.733 3.733 4.092 -0.359 RESID 110 (R): C 177.800 177.800 178.271 -0.471 RESID 110 (R): CA 60.431 60.431 58.660 1.771 RESID 110 (R): CB 30.890 30.890 30.020 0.870 RESID 110 (R): H 8.579 8.579 8.286 0.293 RESID 111 (A): N 120.689 120.689 121.914 -1.225 RESID 111 (A): HA 4.160 4.160 4.147 0.013 RESID 111 (A): C 181.315 181.315 180.055 1.260 RESID 111 (A): CA 55.413 55.413 54.945 0.468 RESID 111 (A): CB 18.066 18.066 18.089 -0.023 RESID 111 (A): H 7.808 7.808 7.582 0.226 RESID 112 (L): N 119.511 119.511 118.655 0.856 RESID 112 (L): C 179.788 179.788 179.510 0.278 RESID 112 (L): CA 57.997 57.997 57.729 0.268 RESID 112 (L): CB 42.873 42.873 41.727 1.146 RESID 112 (L): H 8.308 8.308 7.536 0.772 RESID 113 (V): N 119.879 119.879 117.531 2.348 RESID 113 (V): HA 3.554 3.554 3.765 -0.211 RESID 113 (V): C 178.238 178.238 177.817 0.421 RESID 113 (V): CA 67.641 67.641 66.638 1.004 RESID 113 (V): CB 31.376 31.376 31.523 -0.146 RESID 113 (V): H 8.502 8.502 7.641 0.861 RESID 114 (R): N 118.928 118.928 119.318 -0.390 RESID 114 (R): HA 3.989 3.989 4.102 -0.113 RESID 114 (R): C 179.368 179.368 178.348 1.020 RESID 114 (R): CA 60.207 60.207 58.594 1.613 RESID 114 (R): CB 28.572 28.572 29.228 -0.656 RESID 114 (R): H 8.335 8.335 7.741 0.594 RESID 115 (E): N 120.444 120.444 119.140 1.304 RESID 115 (E): HA 4.208 4.208 4.207 0.001 RESID 115 (E): C 178.931 178.931 178.936 -0.005 RESID 115 (E): CA 59.283 59.283 58.506 0.777 RESID 115 (E): CB 29.101 29.101 29.776 -0.675 RESID 115 (E): H 7.971 7.971 8.004 -0.033 RESID 116 (C): N 118.789 118.789 120.376 -1.587 RESID 116 (C): HA 4.107 4.107 4.263 -0.156 RESID 116 (C): C 177.264 177.264 176.303 0.961 RESID 116 (C): CA 62.959 62.959 61.053 1.906 RESID 116 (C): CB 26.607 26.607 26.394 0.213 RESID 116 (C): H 7.989 7.989 7.709 0.280 RESID 117 (L): N 120.670 120.670 119.793 0.877 RESID 117 (L): HA 3.948 3.948 3.832 0.116 RESID 117 (L): C 178.291 178.291 178.565 -0.274 RESID 117 (L): CA 57.269 57.269 57.441 -0.171 RESID 117 (L): CB 42.233 42.233 41.416 0.817 RESID 117 (L): H 8.028 8.028 7.740 0.288 RESID 118 (A): N 122.520 122.520 121.093 1.427 RESID 118 (A): HA 4.204 4.204 4.002 0.202 RESID 118 (A): C 179.805 179.805 178.923 0.882 RESID 118 (A): CA 54.409 54.409 55.101 -0.692 RESID 118 (A): CB 18.370 18.370 18.069 0.301 RESID 118 (A): H 8.000 8.000 7.562 0.438 RESID 119 (E): N 118.901 118.901 117.510 1.391 RESID 119 (E): HA 4.184 4.184 4.150 0.034 RESID 119 (E): C 178.082 178.082 179.012 -0.930 RESID 119 (E): CA 58.452 58.452 58.628 -0.176 RESID 119 (E): CB 29.666 29.666 29.472 0.194 RESID 119 (E): H 8.094 8.094 8.005 0.089 RESID 120 (T): N 113.828 113.828 116.768 -2.940 RESID 120 (T): HA 4.251 4.251 4.051 0.200 RESID 120 (T): C 176.051 176.051 176.424 -0.373 RESID 120 (T): CA 64.664 64.664 66.140 -1.476 RESID 120 (T): CB 69.543 69.543 68.671 0.872 RESID 120 (T): H 7.976 7.976 8.260 -0.284 RESID 121 (E): N 121.927 121.927 121.899 0.028 RESID 121 (E): HA 4.244 4.244 4.066 0.178 RESID 121 (E): C 177.730 177.730 177.281 0.449 RESID 121 (E): CA 57.924 57.924 58.169 -0.245 RESID 121 (E): CB 29.902 29.902 29.111 0.791 RESID 121 (E): H 8.073 8.073 7.851 0.222 RESID 122 (R): N 120.226 120.226 116.151 4.075 RESID 122 (R): HA 4.254 4.254 4.115 0.139 RESID 122 (R): C 177.289 177.289 176.797 0.492 RESID 122 (R): CA 57.711 57.711 56.886 0.825 RESID 122 (R): CB 30.822 30.822 30.202 0.620 RESID 122 (R): H 8.081 8.081 7.406 0.675 RESID 123 (N): N 118.062 118.062 118.820 -0.758 RESID 123 (N): HA 4.742 4.742 4.611 0.131 RESID 123 (N): C 175.035 175.035 175.019 0.016 RESID 123 (N): CA 53.720 53.720 52.842 0.878 RESID 123 (N): CB 39.042 39.042 38.699 0.343 RESID 123 (N): H 8.229 8.229 7.587 0.642 RESID 124 (A): N 123.469 123.469 128.214 -4.745 RESID 124 (A): HA 4.392 4.392 4.170 0.222 RESID 124 (A): C 177.587 177.587 177.648 -0.061 RESID 124 (A): CA 52.779 52.779 53.775 -0.996 RESID 124 (A): CB 19.365 19.365 19.369 -0.004 RESID 124 (A): H 7.989 7.989 8.010 -0.021 RESID 125 (R): N 120.186 120.186 121.049 -0.863 RESID 125 (R): HA 4.486 4.486 4.448 0.038 RESID 125 (R): C 175.804 175.804 175.295 0.509 RESID 125 (R): CA 56.252 56.252 55.022 1.230 RESID 125 (R): CB 30.858 30.858 27.628 3.230 RESID 125 (R): H 8.200 8.200 8.143 0.057 N HA C CA CB H RESID 60 (M): -2.470 -0.084 -0.124 0.665 ----- 0.378 RESID 61 (A): -4.067 -0.251 0.619 1.442 0.229 -0.258 RESID 62 (M): -2.825 0.152 -0.159 -0.011 ----- -0.229 RESID 63 (K): -1.181 -0.089 -0.599 -0.370 0.284 -0.186 RESID 64 (P): ----- 0.084 ----- -0.124 -0.491 ----- RESID 65 (P): ----- 0.091 1.036 0.417 0.960 ----- RESID 66 (G): -2.391 ----- 0.449 0.369 ----- 0.480 RESID 67 (A): -3.391 -0.278 1.015 0.238 -0.977 -0.272 RESID 68 (Q): -2.321 0.060 0.181 0.575 0.256 -0.276 RESID 69 (G): 2.164 ----- 0.538 0.971 ----- 0.249 RESID 70 (S): -1.581 -0.089 0.217 0.563 0.710 -0.108 RESID 71 (Q): 0.608 -0.138 0.658 2.145 0.279 0.232 RESID 72 (S): 1.037 0.233 -1.070 -2.459 1.243 0.138 RESID 73 (T): 2.195 -0.180 -0.494 0.770 -0.201 0.001 RESID 74 (Y): -1.686 -0.079 0.622 1.014 -0.404 -0.181 RESID 75 (T): -1.783 0.014 1.847 -0.411 -0.103 -0.208 RESID 76 (D): 1.707 0.166 0.423 -0.229 -0.606 0.249 RESID 77 (L): 1.364 0.137 0.153 0.114 0.301 0.823 RESID 78 (L): 0.479 0.210 0.511 0.821 0.036 0.998 RESID 79 (S): -0.908 0.158 -0.160 -0.049 0.052 0.266 RESID 80 (V): -0.600 -0.028 0.567 0.288 0.380 0.221 RESID 81 (I): 2.587 0.081 -0.969 1.946 1.727 0.458 RESID 82 (E): -0.841 0.150 1.780 -0.037 0.060 0.654 RESID 83 (E): 2.081 -0.051 1.029 1.189 -0.450 0.534 RESID 84 (M): 1.634 -0.250 1.517 1.754 1.235 0.311 RESID 85 (G): -2.688 ----- 1.353 0.527 ----- 0.220 RESID 86 (K): 1.777 -0.144 0.206 0.786 0.208 0.042 RESID 87 (E): -5.727 0.877 1.650 -1.800 -0.010 0.143 RESID 88 (I): 1.599 -0.135 -1.669 1.441 0.408 -0.123 RESID 89 (R): -0.556 0.113 1.300 0.013 -1.561 0.343 RESID 90 (P): ----- 0.221 0.294 0.113 -1.003 ----- RESID 91 (T): 2.238 0.189 -0.113 0.025 0.798 -0.183 RESID 92 (Y): 0.586 0.636 1.443 -1.855 0.813 0.200 RESID 93 (A): 2.133 -0.131 -0.072 -0.017 -0.615 0.280 RESID 94 (G): 2.070 ----- 0.029 0.719 ----- 0.544 RESID 95 (S): -3.361 0.271 0.037 -0.699 0.196 0.394 RESID 96 (K): 8.094 -0.015 0.193 0.261 0.911 1.089 RESID 97 (S): -2.900 0.027 1.133 -0.380 -0.495 -0.127 RESID 98 (A): 2.100 -0.125 -1.027 0.740 1.410 -0.280 RESID 99 (M): 0.382 -0.142 0.541 0.512 ----- -0.393 RESID 100 (E): -1.771 0.081 1.594 -0.517 -0.152 0.209 RESID 101 (R): 1.232 -0.089 1.672 2.338 0.857 0.254 RESID 102 (L): 5.180 -0.015 -0.132 1.296 0.031 0.408 RESID 103 (K): -0.525 -0.055 0.724 0.231 0.566 0.287 RESID 104 (R): -1.985 -0.010 0.535 0.241 -0.030 -0.024 RESID 105 (G): 2.689 ----- -1.293 0.643 ----- 0.072 RESID 106 (I): -0.688 -0.102 -0.471 -1.692 -2.042 0.237 RESID 107 (I): -0.709 0.134 1.511 -0.478 0.875 -0.676 RESID 108 (H): 0.752 0.659 -0.103 -1.690 -0.034 0.124 RESID 109 (A): 0.625 0.105 -0.611 0.525 -0.616 1.116 RESID 110 (R): -2.335 -0.359 -0.471 1.771 0.870 0.293 RESID 111 (A): -1.225 0.013 1.260 0.468 -0.023 0.226 RESID 112 (L): 0.856 ----- 0.278 0.268 1.146 0.772 RESID 113 (V): 2.348 -0.211 0.421 1.004 -0.146 0.861 RESID 114 (R): -0.390 -0.113 1.020 1.613 -0.656 0.594 RESID 115 (E): 1.304 0.001 -0.005 0.777 -0.675 -0.033 RESID 116 (C): -1.587 -0.156 0.961 1.906 0.213 0.280 RESID 117 (L): 0.877 0.116 -0.274 -0.171 0.817 0.288 RESID 118 (A): 1.427 0.202 0.882 -0.692 0.301 0.438 RESID 119 (E): 1.391 0.034 -0.930 -0.176 0.194 0.089 RESID 120 (T): -2.940 0.200 -0.373 -1.476 0.872 -0.284 RESID 121 (E): 0.028 0.178 0.449 -0.245 0.791 0.222 RESID 122 (R): 4.075 0.139 0.492 0.825 0.620 0.675 RESID 123 (N): -0.758 0.131 0.016 0.878 0.343 0.642 RESID 124 (A): -4.745 0.222 -0.061 -0.996 -0.004 -0.021 RESID 125 (R): -0.863 0.038 0.509 1.230 3.230 0.057 DATA CS_STAT_INFO N RMS: 2.394 ppm Count: 63 Average Difference: 0.035 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 61 Average Difference: -0.048 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 66 Average Difference: -0.347 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 67 Average Difference: -0.303 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 59 Average Difference: -0.249 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 63 Average Difference: -0.215 +/- 0.369 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.962 -0.225 RESID 59 (H): C 174.845 174.845 174.541 0.304 RESID 59 (H): CA 56.432 56.432 55.225 1.207 RESID 59 (H): CB 30.554 30.554 30.666 -0.112 RESID 60 (M): N 121.666 121.666 119.779 1.887 RESID 60 (M): HA 4.462 4.462 4.558 -0.096 RESID 60 (M): C 175.495 175.495 175.554 -0.059 RESID 60 (M): CA 55.475 55.475 54.941 0.534 RESID 60 (M): H 8.324 8.324 8.051 0.273 RESID 61 (A): N 125.934 125.934 125.926 0.008 RESID 61 (A): HA 4.347 4.347 4.567 -0.220 RESID 61 (A): C 177.394 177.394 176.141 1.253 RESID 61 (A): CA 52.572 52.572 52.001 0.571 RESID 61 (A): CB 19.475 19.475 20.924 -1.449 RESID 61 (A): H 8.438 8.438 8.310 0.128 RESID 62 (M): N 120.125 120.125 121.133 -1.008 RESID 62 (M): HA 4.489 4.489 4.370 0.119 RESID 62 (M): C 175.850 175.850 176.029 -0.179 RESID 62 (M): CA 55.350 55.350 55.952 -0.602 RESID 62 (M): H 8.369 8.369 8.627 -0.258 RESID 63 (K): N 124.280 124.280 117.119 7.161 RESID 63 (K): HA 4.645 4.645 4.073 0.572 RESID 63 (K): C 173.722 173.722 174.238 -0.516 RESID 63 (K): CA 54.242 54.242 55.740 -1.498 RESID 63 (K): CB 32.640 32.640 30.919 1.720 RESID 63 (K): H 8.390 8.390 8.209 0.181 RESID 64 (P): HA 4.743 4.743 4.606 0.137 RESID 64 (P): CA 61.556 61.556 61.947 -0.391 RESID 64 (P): CB 30.947 30.947 31.598 -0.651 RESID 65 (P): HA 4.463 4.463 4.475 -0.012 RESID 65 (P): C 177.677 177.677 177.330 0.347 RESID 65 (P): CA 63.478 63.478 63.459 0.019 RESID 65 (P): CB 32.089 32.089 32.036 0.053 RESID 66 (G): N 109.177 109.177 109.956 -0.779 RESID 66 (G): C 173.968 173.968 174.428 -0.460 RESID 66 (G): CA 45.248 45.248 44.298 0.950 RESID 66 (G): H 8.501 8.501 8.215 0.286 RESID 67 (A): N 123.867 123.867 126.036 -2.169 RESID 67 (A): HA 4.388 4.388 4.260 0.128 RESID 67 (A): C 177.984 177.984 177.184 0.800 RESID 67 (A): CA 52.558 52.558 52.420 0.138 RESID 67 (A): CB 19.392 19.392 17.409 1.983 RESID 67 (A): H 8.224 8.224 8.590 -0.366 RESID 68 (Q): N 119.754 119.754 122.479 -2.725 RESID 68 (Q): HA 4.389 4.389 4.419 -0.030 RESID 68 (Q): C 176.666 176.666 176.095 0.571 RESID 68 (Q): CA 56.258 56.258 55.653 0.605 RESID 68 (Q): CB 29.511 29.511 29.984 -0.473 RESID 68 (Q): H 8.540 8.540 8.170 0.370 RESID 69 (G): N 110.258 110.258 110.645 -0.387 RESID 69 (G): C 174.333 174.333 174.169 0.164 RESID 69 (G): CA 45.516 45.516 45.036 0.480 RESID 69 (G): H 8.516 8.516 8.072 0.444 RESID 70 (S): N 116.141 116.141 117.554 -1.413 RESID 70 (S): HA 4.504 4.504 4.560 -0.056 RESID 70 (S): C 174.792 174.792 174.494 0.298 RESID 70 (S): CA 58.792 58.792 58.145 0.647 RESID 70 (S): CB 64.011 64.011 64.207 -0.196 RESID 70 (S): H 8.387 8.387 8.109 0.278 RESID 71 (Q): N 122.245 122.245 120.411 1.834 RESID 71 (Q): HA 4.404 4.404 4.521 -0.117 RESID 71 (Q): C 176.805 176.805 176.464 0.341 RESID 71 (Q): CA 57.233 57.233 55.038 2.195 RESID 71 (Q): CB 29.111 29.111 27.065 2.046 RESID 71 (Q): H 8.639 8.639 8.500 0.139 RESID 72 (S): N 116.778 116.778 115.417 1.361 RESID 72 (S): HA 4.536 4.536 4.394 0.142 RESID 72 (S): C 175.305 175.305 175.681 -0.376 RESID 72 (S): CA 59.356 59.356 60.259 -0.903 RESID 72 (S): CB 63.977 63.977 63.166 0.811 RESID 72 (S): H 8.516 8.516 7.684 0.832 RESID 73 (T): N 119.063 119.063 117.328 1.735 RESID 73 (T): HA 4.045 4.045 4.164 -0.119 RESID 73 (T): C 176.016 176.016 175.817 0.199 RESID 73 (T): CA 65.705 65.705 65.334 0.371 RESID 73 (T): CB 68.743 68.743 69.006 -0.263 RESID 73 (T): H 8.305 8.305 8.289 0.016 RESID 74 (Y): N 118.707 118.707 121.075 -2.368 RESID 74 (Y): HA 4.274 4.274 4.379 -0.105 RESID 74 (Y): C 177.613 177.613 177.257 0.356 RESID 74 (Y): CA 61.104 61.104 61.433 -0.329 RESID 74 (Y): CB 38.117 38.117 38.109 0.007 RESID 74 (Y): H 7.905 7.905 8.300 -0.395 RESID 75 (T): N 114.583 114.583 114.841 -0.258 RESID 75 (T): HA 3.992 3.992 3.925 0.067 RESID 75 (T): C 177.381 177.381 176.399 0.982 RESID 75 (T): CA 66.363 66.363 66.796 -0.433 RESID 75 (T): CB 68.324 68.324 68.099 0.225 RESID 75 (T): H 8.027 8.027 7.630 0.397 RESID 76 (D): N 124.495 124.495 122.273 2.222 RESID 76 (D): HA 4.497 4.497 4.287 0.210 RESID 76 (D): C 178.510 178.510 177.755 0.755 RESID 76 (D): CA 57.287 57.287 57.635 -0.348 RESID 76 (D): CB 40.229 40.229 40.870 -0.641 RESID 76 (D): H 8.293 8.293 7.598 0.695 RESID 77 (L): N 121.803 121.803 120.832 0.971 RESID 77 (L): HA 4.003 4.003 3.819 0.184 RESID 77 (L): C 177.976 177.976 177.864 0.112 RESID 77 (L): CA 58.024 58.024 57.728 0.296 RESID 77 (L): CB 41.922 41.922 41.411 0.511 RESID 77 (L): H 8.301 8.301 7.243 1.058 RESID 78 (L): N 119.070 119.070 118.408 0.662 RESID 78 (L): HA 4.037 4.037 3.783 0.254 RESID 78 (L): C 179.095 179.095 178.504 0.591 RESID 78 (L): CA 58.646 58.646 57.931 0.715 RESID 78 (L): CB 41.317 41.317 41.412 -0.095 RESID 78 (L): H 8.380 8.380 7.354 1.026 RESID 79 (S): N 114.297 114.297 115.128 -0.831 RESID 79 (S): HA 4.337 4.337 4.112 0.225 RESID 79 (S): C 176.729 176.729 176.562 0.167 RESID 79 (S): CA 62.031 62.031 62.431 -0.400 RESID 79 (S): CB 62.761 62.761 63.011 -0.250 RESID 79 (S): H 7.976 7.976 7.654 0.322 RESID 80 (V): N 122.776 122.776 121.924 0.852 RESID 80 (V): HA 3.861 3.861 3.584 0.277 RESID 80 (V): C 178.463 178.463 177.571 0.892 RESID 80 (V): CA 66.195 66.195 66.592 -0.397 RESID 80 (V): CB 31.912 31.912 31.071 0.841 RESID 80 (V): H 8.126 8.126 8.038 0.088 RESID 81 (I): N 121.312 121.312 119.705 1.607 RESID 81 (I): HA 3.795 3.795 3.649 0.146 RESID 81 (I): C 177.475 177.475 178.374 -0.899 RESID 81 (I): CA 65.125 65.125 64.707 0.419 RESID 81 (I): CB 37.730 37.730 36.234 1.496 RESID 81 (I): H 8.236 8.236 7.695 0.541 RESID 82 (E): N 119.637 119.637 118.931 0.706 RESID 82 (E): HA 4.159 4.159 3.999 0.160 RESID 82 (E): C 180.592 180.592 179.303 1.289 RESID 82 (E): CA 59.178 59.178 59.285 -0.107 RESID 82 (E): CB 29.267 29.267 29.108 0.159 RESID 82 (E): H 8.326 8.326 8.337 -0.011 RESID 83 (E): N 119.955 119.955 119.680 0.275 RESID 83 (E): HA 4.059 4.059 4.029 0.030 RESID 83 (E): C 179.428 179.428 178.996 0.432 RESID 83 (E): CA 59.590 59.590 59.147 0.443 RESID 83 (E): CB 29.271 29.271 29.684 -0.413 RESID 83 (E): H 8.383 8.383 7.911 0.472 RESID 84 (M): N 118.367 118.367 118.534 -0.167 RESID 84 (M): HA 4.066 4.066 4.067 -0.001 RESID 84 (M): C 179.303 179.303 178.600 0.703 RESID 84 (M): CA 60.047 60.047 59.301 0.746 RESID 84 (M): CB 34.431 34.431 32.566 1.865 RESID 84 (M): H 8.335 8.335 8.347 -0.012 RESID 85 (G): N 104.067 104.067 105.636 -1.569 RESID 85 (G): C 176.612 176.612 175.103 1.509 RESID 85 (G): CA 47.543 47.543 47.166 0.377 RESID 85 (G): H 8.219 8.219 8.130 0.089 RESID 86 (K): N 119.651 119.651 120.453 -0.802 RESID 86 (K): HA 4.273 4.273 4.186 0.087 RESID 86 (K): C 177.390 177.390 179.452 -2.062 RESID 86 (K): CA 58.481 58.481 59.320 -0.839 RESID 86 (K): CB 32.594 32.594 32.379 0.215 RESID 86 (K): H 7.585 7.585 7.259 0.326 RESID 87 (E): N 114.250 114.250 119.029 -4.779 RESID 87 (E): HA 5.185 5.185 4.211 0.974 RESID 87 (E): C 179.381 179.381 178.602 0.779 RESID 87 (E): CA 54.803 54.803 57.196 -2.393 RESID 87 (E): CB 29.632 29.632 28.613 1.019 RESID 87 (E): H 7.710 7.710 7.691 0.019 RESID 88 (I): N 122.587 122.587 120.516 2.071 RESID 88 (I): HA 3.476 3.476 3.687 -0.211 RESID 88 (I): C 175.990 175.990 177.782 -1.792 RESID 88 (I): CA 67.511 67.511 65.066 2.445 RESID 88 (I): CB 37.958 37.958 37.390 0.568 RESID 88 (I): H 7.471 7.471 7.624 -0.153 RESID 89 (R): N 118.954 118.954 119.031 -0.077 RESID 89 (R): HA 4.369 4.369 4.362 0.007 RESID 89 (R): C 176.834 176.834 176.176 0.658 RESID 89 (R): CA 61.389 61.389 59.548 1.841 RESID 89 (R): CB 26.898 26.898 27.241 -0.344 RESID 89 (R): H 8.983 8.983 7.540 1.443 RESID 90 (P): HA 4.537 4.537 4.406 0.131 RESID 90 (P): C 178.848 178.848 178.431 0.417 RESID 90 (P): CA 65.970 65.970 65.602 0.368 RESID 90 (P): CB 30.262 30.262 31.264 -1.002 RESID 91 (T): N 118.284 118.284 116.172 2.112 RESID 91 (T): HA 4.461 4.461 4.167 0.294 RESID 91 (T): C 176.982 176.982 177.068 -0.086 RESID 91 (T): CA 67.247 67.247 67.067 0.180 RESID 91 (T): CB 69.454 69.454 68.867 0.587 RESID 91 (T): H 7.734 7.734 7.744 -0.010 RESID 92 (Y): N 123.739 123.739 122.737 1.002 RESID 92 (Y): HA 4.844 4.844 4.197 0.647 RESID 92 (Y): C 177.320 177.320 175.871 1.449 RESID 92 (Y): CA 58.808 58.808 60.689 -1.881 RESID 92 (Y): CB 39.201 39.201 38.388 0.813 RESID 92 (Y): H 8.420 8.420 8.166 0.254 RESID 93 (A): N 120.159 120.159 117.745 2.414 RESID 93 (A): HA 4.171 4.171 4.270 -0.099 RESID 93 (A): C 177.685 177.685 177.959 -0.274 RESID 93 (A): CA 51.979 51.979 52.138 -0.159 RESID 93 (A): CB 18.511 18.511 19.126 -0.615 RESID 93 (A): H 7.929 7.929 7.473 0.456 RESID 94 (G): N 108.770 108.770 106.645 2.125 RESID 94 (G): C 174.896 174.896 174.817 0.079 RESID 94 (G): CA 45.882 45.882 45.190 0.692 RESID 94 (G): H 8.311 8.311 7.786 0.525 RESID 95 (S): N 115.316 115.316 119.060 -3.744 RESID 95 (S): HA 4.774 4.774 4.600 0.174 RESID 95 (S): C 175.089 175.089 174.930 0.159 RESID 95 (S): CA 57.083 57.083 57.437 -0.354 RESID 95 (S): CB 62.543 62.543 62.986 -0.444 RESID 95 (S): H 8.363 8.363 7.898 0.465 RESID 96 (K): N 134.180 134.180 126.888 7.292 RESID 96 (K): HA 3.984 3.984 3.862 0.122 RESID 96 (K): C 178.195 178.195 177.916 0.279 RESID 96 (K): CA 59.897 59.897 59.935 -0.038 RESID 96 (K): CB 32.947 32.947 31.976 0.971 RESID 96 (K): H 9.099 9.099 8.095 1.004 RESID 97 (S): N 113.650 113.650 115.641 -1.991 RESID 97 (S): HA 4.230 4.230 4.343 -0.113 RESID 97 (S): C 177.304 177.304 176.179 1.125 RESID 97 (S): CA 61.152 61.152 60.828 0.324 RESID 97 (S): CB 62.101 62.101 62.515 -0.414 RESID 97 (S): H 8.383 8.383 8.164 0.219 RESID 98 (A): N 126.790 126.790 123.559 3.231 RESID 98 (A): HA 4.027 4.027 4.168 -0.141 RESID 98 (A): C 178.317 178.317 179.257 -0.940 RESID 98 (A): CA 55.307 55.307 54.561 0.746 RESID 98 (A): CB 19.758 19.758 18.538 1.220 RESID 98 (A): H 7.771 7.771 7.487 0.284 RESID 99 (M): N 119.910 119.910 119.925 -0.015 RESID 99 (M): HA 3.944 3.944 4.196 -0.252 RESID 99 (M): C 178.584 178.584 178.055 0.529 RESID 99 (M): CA 59.584 59.584 57.973 1.611 RESID 99 (M): H 7.856 7.856 7.578 0.278 RESID 100 (E): N 118.105 118.105 117.483 0.622 RESID 100 (E): HA 3.983 3.983 4.038 -0.055 RESID 100 (E): C 180.292 180.292 179.052 1.240 RESID 100 (E): CA 59.434 59.434 59.307 0.127 RESID 100 (E): CB 29.248 29.248 28.779 0.469 RESID 100 (E): H 8.255 8.255 8.635 -0.380 RESID 101 (R): N 120.780 120.780 118.978 1.802 RESID 101 (R): HA 4.033 4.033 4.255 -0.222 RESID 101 (R): C 180.619 180.619 178.868 1.751 RESID 101 (R): CA 60.797 60.797 58.079 2.718 RESID 101 (R): CB 30.805 30.805 30.239 0.566 RESID 101 (R): H 7.973 7.973 7.570 0.403 RESID 102 (L): N 125.866 125.866 122.872 2.994 RESID 102 (L): HA 4.143 4.143 4.178 -0.035 RESID 102 (L): C 178.209 178.209 177.828 0.381 RESID 102 (L): CA 59.192 59.192 57.565 1.627 RESID 102 (L): CB 41.820 41.820 41.835 -0.015 RESID 102 (L): H 8.781 8.781 8.295 0.486 RESID 103 (K): N 118.426 118.426 119.137 -0.711 RESID 103 (K): HA 3.848 3.848 3.880 -0.032 RESID 103 (K): C 179.666 179.666 178.809 0.857 RESID 103 (K): CA 60.600 60.600 60.499 0.101 RESID 103 (K): CB 32.731 32.731 32.096 0.635 RESID 103 (K): H 8.573 8.573 8.208 0.365 RESID 104 (R): N 117.936 117.936 119.759 -1.823 RESID 104 (R): HA 4.050 4.050 4.058 -0.008 RESID 104 (R): C 179.190 179.190 178.567 0.623 RESID 104 (R): CA 59.536 59.536 59.176 0.360 RESID 104 (R): CB 30.050 30.050 30.040 0.010 RESID 104 (R): H 8.154 8.154 7.814 0.340 RESID 105 (G): N 110.339 110.339 108.110 2.229 RESID 105 (G): C 174.974 174.974 176.304 -1.330 RESID 105 (G): CA 47.706 47.706 47.097 0.609 RESID 105 (G): H 8.265 8.265 7.831 0.434 RESID 106 (I): N 122.669 122.669 123.454 -0.785 RESID 106 (I): HA 3.721 3.721 3.849 -0.128 RESID 106 (I): C 177.749 177.749 178.312 -0.563 RESID 106 (I): CA 63.111 63.111 64.039 -0.928 RESID 106 (I): CB 36.286 36.286 38.056 -1.770 RESID 106 (I): H 8.028 8.028 7.890 0.138 RESID 107 (I): N 119.626 119.626 119.602 0.024 RESID 107 (I): HA 3.652 3.652 3.527 0.125 RESID 107 (I): C 179.292 179.292 177.938 1.354 RESID 107 (I): CA 65.307 65.307 65.791 -0.484 RESID 107 (I): CB 38.409 38.409 37.555 0.854 RESID 107 (I): H 7.481 7.481 7.947 -0.466 RESID 108 (H): N 120.644 120.644 119.536 1.108 RESID 108 (H): HA 4.702 4.702 4.213 0.489 RESID 108 (H): C 177.121 177.121 177.104 0.017 RESID 108 (H): CA 57.564 57.564 59.282 -1.718 RESID 108 (H): CB 30.444 30.444 30.578 -0.134 RESID 108 (H): H 8.396 8.396 8.187 0.209 RESID 109 (A): N 121.460 121.460 121.814 -0.354 RESID 109 (A): HA 3.908 3.908 3.776 0.132 RESID 109 (A): C 178.810 178.810 179.134 -0.324 RESID 109 (A): CA 55.575 55.575 55.180 0.395 RESID 109 (A): CB 17.599 17.599 18.265 -0.666 RESID 109 (A): H 9.416 9.416 8.395 1.021 RESID 110 (R): N 116.845 116.845 119.266 -2.421 RESID 110 (R): HA 3.733 3.733 4.050 -0.317 RESID 110 (R): C 177.800 177.800 178.098 -0.298 RESID 110 (R): CA 60.431 60.431 59.074 1.357 RESID 110 (R): CB 30.890 30.890 30.278 0.612 RESID 110 (R): H 8.579 8.579 8.281 0.298 RESID 111 (A): N 120.689 120.689 121.249 -0.560 RESID 111 (A): HA 4.160 4.160 4.164 -0.004 RESID 111 (A): C 181.315 181.315 179.732 1.583 RESID 111 (A): CA 55.413 55.413 54.838 0.575 RESID 111 (A): CB 18.066 18.066 18.169 -0.103 RESID 111 (A): H 7.808 7.808 7.827 -0.019 RESID 112 (L): N 119.511 119.511 118.652 0.859 RESID 112 (L): C 179.788 179.788 178.856 0.932 RESID 112 (L): CA 57.997 57.997 57.270 0.728 RESID 112 (L): CB 42.873 42.873 42.053 0.820 RESID 112 (L): H 8.308 8.308 7.217 1.091 RESID 113 (V): N 119.879 119.879 118.946 0.933 RESID 113 (V): HA 3.554 3.554 3.505 0.049 RESID 113 (V): C 178.238 178.238 177.955 0.283 RESID 113 (V): CA 67.641 67.641 66.835 0.806 RESID 113 (V): CB 31.376 31.376 31.526 -0.150 RESID 113 (V): H 8.502 8.502 7.973 0.529 RESID 114 (R): N 118.928 118.928 118.757 0.171 RESID 114 (R): HA 3.989 3.989 4.003 -0.014 RESID 114 (R): C 179.368 179.368 178.447 0.921 RESID 114 (R): CA 60.207 60.207 59.597 0.610 RESID 114 (R): CB 28.572 28.572 29.606 -1.034 RESID 114 (R): H 8.335 8.335 8.168 0.167 RESID 115 (E): N 120.444 120.444 119.035 1.409 RESID 115 (E): HA 4.208 4.208 4.257 -0.049 RESID 115 (E): C 178.931 178.931 178.415 0.516 RESID 115 (E): CA 59.283 59.283 58.519 0.764 RESID 115 (E): CB 29.101 29.101 29.393 -0.292 RESID 115 (E): H 7.971 7.971 7.970 0.001 RESID 116 (C): N 118.789 118.789 118.411 0.378 RESID 116 (C): HA 4.107 4.107 4.571 -0.464 RESID 116 (C): C 177.264 177.264 176.644 0.620 RESID 116 (C): CA 62.959 62.959 62.533 0.426 RESID 116 (C): CB 26.607 26.607 28.045 -1.438 RESID 116 (C): H 7.989 7.989 8.078 -0.089 RESID 117 (L): N 120.670 120.670 121.189 -0.519 RESID 117 (L): HA 3.948 3.948 3.923 0.025 RESID 117 (L): C 178.291 178.291 178.641 -0.350 RESID 117 (L): CA 57.269 57.269 57.913 -0.644 RESID 117 (L): CB 42.233 42.233 41.448 0.785 RESID 117 (L): H 8.028 8.028 8.413 -0.385 RESID 118 (A): N 122.520 122.520 121.203 1.317 RESID 118 (A): HA 4.204 4.204 3.986 0.218 RESID 118 (A): C 179.805 179.805 179.438 0.367 RESID 118 (A): CA 54.409 54.409 55.203 -0.794 RESID 118 (A): CB 18.370 18.370 18.002 0.369 RESID 118 (A): H 8.000 8.000 7.712 0.288 RESID 119 (E): N 118.901 118.901 117.908 0.993 RESID 119 (E): HA 4.184 4.184 4.065 0.119 RESID 119 (E): C 178.082 178.082 178.506 -0.424 RESID 119 (E): CA 58.452 58.452 58.853 -0.401 RESID 119 (E): CB 29.666 29.666 29.230 0.436 RESID 119 (E): H 8.094 8.094 8.250 -0.156 RESID 120 (T): N 113.828 113.828 114.903 -1.075 RESID 120 (T): HA 4.251 4.251 4.149 0.102 RESID 120 (T): C 176.051 176.051 176.776 -0.725 RESID 120 (T): CA 64.664 64.664 65.724 -1.060 RESID 120 (T): CB 69.543 69.543 68.737 0.806 RESID 120 (T): H 7.976 7.976 8.050 -0.074 RESID 121 (E): N 121.927 121.927 122.337 -0.410 RESID 121 (E): HA 4.244 4.244 4.101 0.143 RESID 121 (E): C 177.730 177.730 178.221 -0.491 RESID 121 (E): CA 57.924 57.924 58.992 -1.068 RESID 121 (E): CB 29.902 29.902 29.390 0.512 RESID 121 (E): H 8.073 8.073 7.775 0.298 RESID 122 (R): N 120.226 120.226 117.410 2.816 RESID 122 (R): HA 4.254 4.254 4.176 0.078 RESID 122 (R): C 177.289 177.289 176.947 0.342 RESID 122 (R): CA 57.711 57.711 57.150 0.561 RESID 122 (R): CB 30.822 30.822 30.006 0.816 RESID 122 (R): H 8.081 8.081 7.636 0.445 RESID 123 (N): N 118.062 118.062 118.220 -0.158 RESID 123 (N): HA 4.742 4.742 4.803 -0.061 RESID 123 (N): C 175.035 175.035 174.761 0.274 RESID 123 (N): CA 53.720 53.720 52.100 1.620 RESID 123 (N): CB 39.042 39.042 38.135 0.907 RESID 123 (N): H 8.229 8.229 7.581 0.648 RESID 124 (A): N 123.469 123.469 122.387 1.082 RESID 124 (A): HA 4.392 4.392 4.442 -0.050 RESID 124 (A): C 177.587 177.587 178.443 -0.856 RESID 124 (A): CA 52.779 52.779 51.822 0.957 RESID 124 (A): CB 19.365 19.365 18.608 0.757 RESID 124 (A): H 7.989 7.989 7.952 0.037 RESID 125 (R): N 120.186 120.186 120.731 -0.545 RESID 125 (R): HA 4.486 4.486 4.078 0.408 RESID 125 (R): C 175.804 175.804 175.721 0.083 RESID 125 (R): CA 56.252 56.252 56.967 -0.715 RESID 125 (R): CB 30.858 30.858 30.386 0.472 RESID 125 (R): H 8.200 8.200 8.552 -0.352 N HA C CA CB H RESID 60 (M): 1.887 -0.096 -0.059 0.534 ----- 0.273 RESID 61 (A): 0.008 -0.220 1.253 0.571 -1.449 0.128 RESID 62 (M): -1.008 0.119 -0.179 -0.602 ----- -0.258 RESID 63 (K): 7.161 0.572 -0.516 -1.498 1.720 0.181 RESID 64 (P): ----- 0.137 ----- -0.391 -0.651 ----- RESID 65 (P): ----- -0.012 0.347 0.019 0.053 ----- RESID 66 (G): -0.779 ----- -0.460 0.950 ----- 0.286 RESID 67 (A): -2.169 0.128 0.800 0.138 1.983 -0.366 RESID 68 (Q): -2.725 -0.030 0.571 0.605 -0.473 0.370 RESID 69 (G): -0.387 ----- 0.164 0.480 ----- 0.444 RESID 70 (S): -1.413 -0.056 0.298 0.647 -0.196 0.278 RESID 71 (Q): 1.834 -0.117 0.341 2.195 2.046 0.139 RESID 72 (S): 1.361 0.142 -0.376 -0.903 0.811 0.832 RESID 73 (T): 1.735 -0.119 0.199 0.371 -0.263 0.016 RESID 74 (Y): -2.368 -0.105 0.356 -0.329 0.007 -0.395 RESID 75 (T): -0.258 0.067 0.982 -0.433 0.225 0.397 RESID 76 (D): 2.222 0.210 0.755 -0.348 -0.641 0.695 RESID 77 (L): 0.971 0.184 0.112 0.296 0.511 1.058 RESID 78 (L): 0.662 0.254 0.591 0.715 -0.095 1.026 RESID 79 (S): -0.831 0.225 0.167 -0.400 -0.250 0.322 RESID 80 (V): 0.852 0.277 0.892 -0.397 0.841 0.088 RESID 81 (I): 1.607 0.146 -0.899 0.419 1.496 0.541 RESID 82 (E): 0.706 0.160 1.289 -0.107 0.159 -0.011 RESID 83 (E): 0.275 0.030 0.432 0.443 -0.413 0.472 RESID 84 (M): -0.167 -0.001 0.703 0.746 1.865 -0.012 RESID 85 (G): -1.569 ----- 1.509 0.377 ----- 0.089 RESID 86 (K): -0.802 0.087 -2.062 -0.839 0.215 0.326 RESID 87 (E): -4.779 0.974 0.779 -2.393 1.019 0.019 RESID 88 (I): 2.071 -0.211 -1.792 2.445 0.568 -0.153 RESID 89 (R): -0.077 0.007 0.658 1.841 -0.344 1.443 RESID 90 (P): ----- 0.131 0.417 0.368 -1.002 ----- RESID 91 (T): 2.112 0.294 -0.086 0.180 0.587 -0.010 RESID 92 (Y): 1.002 0.647 1.449 -1.881 0.813 0.254 RESID 93 (A): 2.414 -0.099 -0.274 -0.159 -0.615 0.456 RESID 94 (G): 2.125 ----- 0.079 0.692 ----- 0.525 RESID 95 (S): -3.744 0.174 0.159 -0.354 -0.444 0.465 RESID 96 (K): 7.292 0.122 0.279 -0.038 0.971 1.004 RESID 97 (S): -1.991 -0.113 1.125 0.324 -0.414 0.219 RESID 98 (A): 3.231 -0.141 -0.940 0.746 1.220 0.284 RESID 99 (M): -0.015 -0.252 0.529 1.611 ----- 0.278 RESID 100 (E): 0.622 -0.055 1.240 0.127 0.469 -0.380 RESID 101 (R): 1.802 -0.222 1.751 2.718 0.566 0.403 RESID 102 (L): 2.994 -0.035 0.381 1.627 -0.015 0.486 RESID 103 (K): -0.711 -0.032 0.857 0.101 0.635 0.365 RESID 104 (R): -1.823 -0.008 0.623 0.360 0.010 0.340 RESID 105 (G): 2.229 ----- -1.330 0.609 ----- 0.434 RESID 106 (I): -0.785 -0.128 -0.563 -0.928 -1.770 0.138 RESID 107 (I): 0.024 0.125 1.354 -0.484 0.854 -0.466 RESID 108 (H): 1.108 0.489 0.017 -1.718 -0.134 0.209 RESID 109 (A): -0.354 0.132 -0.324 0.395 -0.666 1.021 RESID 110 (R): -2.421 -0.317 -0.298 1.357 0.612 0.298 RESID 111 (A): -0.560 -0.004 1.583 0.575 -0.103 -0.019 RESID 112 (L): 0.859 ----- 0.932 0.728 0.820 1.091 RESID 113 (V): 0.933 0.049 0.283 0.806 -0.150 0.529 RESID 114 (R): 0.171 -0.014 0.921 0.610 -1.034 0.167 RESID 115 (E): 1.409 -0.049 0.516 0.764 -0.292 0.001 RESID 116 (C): 0.378 -0.464 0.620 0.426 -1.438 -0.089 RESID 117 (L): -0.519 0.025 -0.350 -0.644 0.785 -0.385 RESID 118 (A): 1.317 0.218 0.367 -0.794 0.369 0.288 RESID 119 (E): 0.993 0.119 -0.424 -0.401 0.436 -0.156 RESID 120 (T): -1.075 0.102 -0.725 -1.060 0.806 -0.074 RESID 121 (E): -0.410 0.143 -0.491 -1.068 0.512 0.298 RESID 122 (R): 2.816 0.078 0.342 0.561 0.816 0.445 RESID 123 (N): -0.158 -0.061 0.274 1.620 0.907 0.648 RESID 124 (A): 1.082 -0.050 -0.856 0.957 0.757 0.037 RESID 125 (R): -0.545 0.408 0.083 -0.715 0.472 -0.352 DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 63 Average Difference: -0.410 +/- 2.046 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 61 Average Difference: -0.061 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.802 ppm Count: 66 Average Difference: -0.253 +/- 0.767 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 67 Average Difference: -0.215 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 59 Average Difference: -0.237 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 63 Average Difference: -0.270 +/- 0.396 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.877 -0.140 RESID 59 (H): C 174.845 174.845 175.288 -0.443 RESID 59 (H): CA 56.432 56.432 55.570 0.862 RESID 59 (H): CB 30.554 30.554 30.759 -0.205 RESID 60 (M): N 121.666 121.666 120.665 1.001 RESID 60 (M): HA 4.462 4.462 4.536 -0.074 RESID 60 (M): C 175.495 175.495 176.389 -0.894 RESID 60 (M): CA 55.475 55.475 54.153 1.322 RESID 60 (M): H 8.324 8.324 8.444 -0.120 RESID 61 (A): N 125.934 125.934 124.081 1.853 RESID 61 (A): HA 4.347 4.347 4.277 0.070 RESID 61 (A): C 177.394 177.394 177.200 0.194 RESID 61 (A): CA 52.572 52.572 52.886 -0.314 RESID 61 (A): CB 19.475 19.475 18.266 1.209 RESID 61 (A): H 8.438 8.438 8.442 -0.004 RESID 62 (M): N 120.125 120.125 120.753 -0.628 RESID 62 (M): HA 4.489 4.489 4.515 -0.026 RESID 62 (M): C 175.850 175.850 176.049 -0.199 RESID 62 (M): CA 55.350 55.350 55.798 -0.448 RESID 62 (M): H 8.369 8.369 8.466 -0.097 RESID 63 (K): N 124.280 124.280 121.480 2.800 RESID 63 (K): HA 4.645 4.645 4.651 -0.006 RESID 63 (K): C 173.722 173.722 174.397 -0.675 RESID 63 (K): CA 54.242 54.242 54.494 -0.252 RESID 63 (K): CB 32.640 32.640 32.596 0.044 RESID 63 (K): H 8.390 8.390 7.568 0.822 RESID 64 (P): HA 4.743 4.743 4.684 0.059 RESID 64 (P): CA 61.556 61.556 61.937 -0.381 RESID 64 (P): CB 30.947 30.947 31.377 -0.430 RESID 65 (P): HA 4.463 4.463 4.459 0.004 RESID 65 (P): C 177.677 177.677 177.048 0.629 RESID 65 (P): CA 63.478 63.478 62.949 0.529 RESID 65 (P): CB 32.089 32.089 32.351 -0.262 RESID 66 (G): N 109.177 109.177 110.936 -1.759 RESID 66 (G): C 173.968 173.968 173.456 0.512 RESID 66 (G): CA 45.248 45.248 44.779 0.469 RESID 66 (G): H 8.501 8.501 8.334 0.167 RESID 67 (A): N 123.867 123.867 122.111 1.756 RESID 67 (A): HA 4.388 4.388 4.459 -0.071 RESID 67 (A): C 177.984 177.984 176.344 1.640 RESID 67 (A): CA 52.558 52.558 51.682 0.876 RESID 67 (A): CB 19.392 19.392 20.911 -1.519 RESID 67 (A): H 8.224 8.224 8.060 0.164 RESID 68 (Q): N 119.754 119.754 123.552 -3.798 RESID 68 (Q): HA 4.389 4.389 4.231 0.158 RESID 68 (Q): C 176.666 176.666 176.303 0.363 RESID 68 (Q): CA 56.258 56.258 55.810 0.448 RESID 68 (Q): CB 29.511 29.511 28.633 0.878 RESID 68 (Q): H 8.540 8.540 8.628 -0.088 RESID 69 (G): N 110.258 110.258 112.723 -2.465 RESID 69 (G): C 174.333 174.333 174.921 -0.588 RESID 69 (G): CA 45.516 45.516 44.488 1.028 RESID 69 (G): H 8.516 8.516 8.158 0.358 RESID 70 (S): N 116.141 116.141 116.112 0.029 RESID 70 (S): HA 4.504 4.504 4.238 0.266 RESID 70 (S): C 174.792 174.792 175.769 -0.977 RESID 70 (S): CA 58.792 58.792 59.712 -0.920 RESID 70 (S): CB 64.011 64.011 63.465 0.546 RESID 70 (S): H 8.387 8.387 8.580 -0.193 RESID 71 (Q): N 122.245 122.245 118.572 3.673 RESID 71 (Q): HA 4.404 4.404 4.473 -0.069 RESID 71 (Q): C 176.805 176.805 176.634 0.171 RESID 71 (Q): CA 57.233 57.233 56.090 1.143 RESID 71 (Q): CB 29.111 29.111 28.157 0.954 RESID 71 (Q): H 8.639 8.639 8.480 0.159 RESID 72 (S): N 116.778 116.778 116.530 0.248 RESID 72 (S): HA 4.536 4.536 4.311 0.225 RESID 72 (S): C 175.305 175.305 175.762 -0.457 RESID 72 (S): CA 59.356 59.356 61.013 -1.657 RESID 72 (S): CB 63.977 63.977 62.947 1.030 RESID 72 (S): H 8.516 8.516 7.986 0.530 RESID 73 (T): N 119.063 119.063 117.129 1.934 RESID 73 (T): HA 4.045 4.045 4.290 -0.245 RESID 73 (T): C 176.016 176.016 175.849 0.167 RESID 73 (T): CA 65.705 65.705 65.036 0.669 RESID 73 (T): CB 68.743 68.743 69.158 -0.415 RESID 73 (T): H 8.305 8.305 8.368 -0.063 RESID 74 (Y): N 118.707 118.707 122.018 -3.311 RESID 74 (Y): HA 4.274 4.274 4.474 -0.200 RESID 74 (Y): C 177.613 177.613 176.991 0.622 RESID 74 (Y): CA 61.104 61.104 59.582 1.522 RESID 74 (Y): CB 38.117 38.117 38.202 -0.085 RESID 74 (Y): H 7.905 7.905 8.241 -0.336 RESID 75 (T): N 114.583 114.583 116.573 -1.990 RESID 75 (T): HA 3.992 3.992 3.812 0.180 RESID 75 (T): C 177.381 177.381 175.651 1.730 RESID 75 (T): CA 66.363 66.363 66.805 -0.442 RESID 75 (T): CB 68.324 68.324 68.332 -0.008 RESID 75 (T): H 8.027 8.027 7.964 0.063 RESID 76 (D): N 124.495 124.495 121.727 2.768 RESID 76 (D): HA 4.497 4.497 4.370 0.127 RESID 76 (D): C 178.510 178.510 177.959 0.551 RESID 76 (D): CA 57.287 57.287 57.236 0.051 RESID 76 (D): CB 40.229 40.229 40.835 -0.606 RESID 76 (D): H 8.293 8.293 7.536 0.757 RESID 77 (L): N 121.803 121.803 120.406 1.397 RESID 77 (L): HA 4.003 4.003 3.881 0.122 RESID 77 (L): C 177.976 177.976 177.591 0.385 RESID 77 (L): CA 58.024 58.024 57.661 0.363 RESID 77 (L): CB 41.922 41.922 41.544 0.378 RESID 77 (L): H 8.301 8.301 7.121 1.180 RESID 78 (L): N 119.070 119.070 119.074 -0.004 RESID 78 (L): HA 4.037 4.037 3.811 0.226 RESID 78 (L): C 179.095 179.095 178.766 0.329 RESID 78 (L): CA 58.646 58.646 57.817 0.829 RESID 78 (L): CB 41.317 41.317 41.118 0.199 RESID 78 (L): H 8.380 8.380 7.219 1.161 RESID 79 (S): N 114.297 114.297 114.502 -0.205 RESID 79 (S): HA 4.337 4.337 4.165 0.172 RESID 79 (S): C 176.729 176.729 176.610 0.119 RESID 79 (S): CA 62.031 62.031 61.395 0.636 RESID 79 (S): CB 62.761 62.761 62.636 0.125 RESID 79 (S): H 7.976 7.976 7.651 0.325 RESID 80 (V): N 122.776 122.776 122.864 -0.088 RESID 80 (V): HA 3.861 3.861 3.658 0.203 RESID 80 (V): C 178.463 178.463 178.235 0.228 RESID 80 (V): CA 66.195 66.195 66.482 -0.287 RESID 80 (V): CB 31.912 31.912 31.270 0.642 RESID 80 (V): H 8.126 8.126 7.800 0.326 RESID 81 (I): N 121.312 121.312 118.776 2.536 RESID 81 (I): HA 3.795 3.795 3.675 0.120 RESID 81 (I): C 177.475 177.475 178.219 -0.744 RESID 81 (I): CA 65.125 65.125 63.961 1.164 RESID 81 (I): CB 37.730 37.730 36.015 1.715 RESID 81 (I): H 8.236 8.236 7.842 0.394 RESID 82 (E): N 119.637 119.637 120.254 -0.617 RESID 82 (E): HA 4.159 4.159 3.991 0.168 RESID 82 (E): C 180.592 180.592 179.178 1.414 RESID 82 (E): CA 59.178 59.178 59.437 -0.259 RESID 82 (E): CB 29.267 29.267 29.373 -0.106 RESID 82 (E): H 8.326 8.326 7.663 0.663 RESID 83 (E): N 119.955 119.955 119.639 0.316 RESID 83 (E): HA 4.059 4.059 4.005 0.054 RESID 83 (E): C 179.428 179.428 179.382 0.046 RESID 83 (E): CA 59.590 59.590 58.960 0.630 RESID 83 (E): CB 29.271 29.271 29.677 -0.406 RESID 83 (E): H 8.383 8.383 8.134 0.249 RESID 84 (M): N 118.367 118.367 118.525 -0.158 RESID 84 (M): HA 4.066 4.066 4.052 0.014 RESID 84 (M): C 179.303 179.303 178.493 0.810 RESID 84 (M): CA 60.047 60.047 59.447 0.600 RESID 84 (M): CB 34.431 34.431 32.613 1.818 RESID 84 (M): H 8.335 8.335 8.386 -0.051 RESID 85 (G): N 104.067 104.067 104.187 -0.120 RESID 85 (G): C 176.612 176.612 174.901 1.711 RESID 85 (G): CA 47.543 47.543 46.538 1.004 RESID 85 (G): H 8.219 8.219 7.976 0.243 RESID 86 (K): N 119.651 119.651 119.424 0.227 RESID 86 (K): HA 4.273 4.273 4.212 0.061 RESID 86 (K): C 177.390 177.390 178.390 -1.000 RESID 86 (K): CA 58.481 58.481 58.903 -0.422 RESID 86 (K): CB 32.594 32.594 32.661 -0.067 RESID 86 (K): H 7.585 7.585 7.366 0.219 RESID 87 (E): N 114.250 114.250 119.817 -5.567 RESID 87 (E): HA 5.185 5.185 4.206 0.979 RESID 87 (E): C 179.381 179.381 178.484 0.897 RESID 87 (E): CA 54.803 54.803 57.882 -3.079 RESID 87 (E): CB 29.632 29.632 28.474 1.158 RESID 87 (E): H 7.710 7.710 7.667 0.043 RESID 88 (I): N 122.587 122.587 121.159 1.428 RESID 88 (I): HA 3.476 3.476 3.647 -0.171 RESID 88 (I): C 175.990 175.990 177.618 -1.628 RESID 88 (I): CA 67.511 67.511 65.295 2.216 RESID 88 (I): CB 37.958 37.958 37.590 0.368 RESID 88 (I): H 7.471 7.471 7.643 -0.172 RESID 89 (R): N 118.954 118.954 120.396 -1.442 RESID 89 (R): HA 4.369 4.369 4.276 0.093 RESID 89 (R): C 176.834 176.834 175.643 1.191 RESID 89 (R): CA 61.389 61.389 61.572 -0.182 RESID 89 (R): CB 26.898 26.898 28.607 -1.709 RESID 89 (R): H 8.983 8.983 7.681 1.302 RESID 90 (P): HA 4.537 4.537 4.337 0.200 RESID 90 (P): C 178.848 178.848 178.486 0.362 RESID 90 (P): CA 65.970 65.970 65.593 0.377 RESID 90 (P): CB 30.262 30.262 31.234 -0.972 RESID 91 (T): N 118.284 118.284 116.192 2.092 RESID 91 (T): HA 4.461 4.461 4.233 0.228 RESID 91 (T): C 176.982 176.982 177.261 -0.279 RESID 91 (T): CA 67.247 67.247 67.495 -0.248 RESID 91 (T): CB 69.454 69.454 68.568 0.886 RESID 91 (T): H 7.734 7.734 7.854 -0.120 RESID 92 (Y): N 123.739 123.739 123.262 0.477 RESID 92 (Y): HA 4.844 4.844 4.208 0.636 RESID 92 (Y): C 177.320 177.320 176.040 1.280 RESID 92 (Y): CA 58.808 58.808 60.683 -1.875 RESID 92 (Y): CB 39.201 39.201 38.234 0.967 RESID 92 (Y): H 8.420 8.420 8.228 0.192 RESID 93 (A): N 120.159 120.159 118.685 1.474 RESID 93 (A): HA 4.171 4.171 4.147 0.024 RESID 93 (A): C 177.685 177.685 177.563 0.122 RESID 93 (A): CA 51.979 51.979 52.305 -0.326 RESID 93 (A): CB 18.511 18.511 19.276 -0.765 RESID 93 (A): H 7.929 7.929 7.632 0.297 RESID 94 (G): N 108.770 108.770 106.342 2.428 RESID 94 (G): C 174.896 174.896 174.833 0.063 RESID 94 (G): CA 45.882 45.882 44.740 1.142 RESID 94 (G): H 8.311 8.311 7.721 0.590 RESID 95 (S): N 115.316 115.316 119.872 -4.556 RESID 95 (S): HA 4.774 4.774 4.473 0.301 RESID 95 (S): C 175.089 175.089 174.843 0.246 RESID 95 (S): CA 57.083 57.083 58.455 -1.372 RESID 95 (S): CB 62.543 62.543 62.860 -0.317 RESID 95 (S): H 8.363 8.363 7.991 0.372 RESID 96 (K): N 134.180 134.180 126.499 7.681 RESID 96 (K): HA 3.984 3.984 4.018 -0.034 RESID 96 (K): C 178.195 178.195 177.705 0.490 RESID 96 (K): CA 59.897 59.897 59.335 0.562 RESID 96 (K): CB 32.947 32.947 32.132 0.815 RESID 96 (K): H 9.099 9.099 7.958 1.141 RESID 97 (S): N 113.650 113.650 115.329 -1.679 RESID 97 (S): HA 4.230 4.230 4.191 0.039 RESID 97 (S): C 177.304 177.304 176.205 1.099 RESID 97 (S): CA 61.152 61.152 60.818 0.334 RESID 97 (S): CB 62.101 62.101 62.364 -0.263 RESID 97 (S): H 8.383 8.383 8.411 -0.028 RESID 98 (A): N 126.790 126.790 123.920 2.870 RESID 98 (A): HA 4.027 4.027 4.207 -0.180 RESID 98 (A): C 178.317 178.317 179.356 -1.039 RESID 98 (A): CA 55.307 55.307 54.295 1.012 RESID 98 (A): CB 19.758 19.758 18.285 1.472 RESID 98 (A): H 7.771 7.771 7.980 -0.209 RESID 99 (M): N 119.910 119.910 119.828 0.082 RESID 99 (M): HA 3.944 3.944 4.302 -0.358 RESID 99 (M): C 178.584 178.584 178.144 0.440 RESID 99 (M): CA 59.584 59.584 57.855 1.729 RESID 99 (M): H 7.856 7.856 7.960 -0.104 RESID 100 (E): N 118.105 118.105 119.764 -1.659 RESID 100 (E): HA 3.983 3.983 4.080 -0.097 RESID 100 (E): C 180.292 180.292 178.860 1.432 RESID 100 (E): CA 59.434 59.434 59.269 0.165 RESID 100 (E): CB 29.248 29.248 29.248 -0.000 RESID 100 (E): H 8.255 8.255 8.273 -0.018 RESID 101 (R): N 120.780 120.780 120.145 0.635 RESID 101 (R): HA 4.033 4.033 4.175 -0.142 RESID 101 (R): C 180.619 180.619 178.786 1.833 RESID 101 (R): CA 60.797 60.797 58.278 2.519 RESID 101 (R): CB 30.805 30.805 29.733 1.072 RESID 101 (R): H 7.973 7.973 7.667 0.306 RESID 102 (L): N 125.866 125.866 120.514 5.352 RESID 102 (L): HA 4.143 4.143 4.157 -0.014 RESID 102 (L): C 178.209 178.209 178.103 0.106 RESID 102 (L): CA 59.192 59.192 57.864 1.328 RESID 102 (L): CB 41.820 41.820 41.840 -0.020 RESID 102 (L): H 8.781 8.781 8.064 0.717 RESID 103 (K): N 118.426 118.426 119.167 -0.741 RESID 103 (K): HA 3.848 3.848 3.867 -0.019 RESID 103 (K): C 179.666 179.666 178.898 0.768 RESID 103 (K): CA 60.600 60.600 60.396 0.204 RESID 103 (K): CB 32.731 32.731 32.108 0.622 RESID 103 (K): H 8.573 8.573 8.214 0.359 RESID 104 (R): N 117.936 117.936 119.861 -1.925 RESID 104 (R): HA 4.050 4.050 4.004 0.046 RESID 104 (R): C 179.190 179.190 178.462 0.728 RESID 104 (R): CA 59.536 59.536 59.209 0.327 RESID 104 (R): CB 30.050 30.050 30.024 0.026 RESID 104 (R): H 8.154 8.154 8.091 0.063 RESID 105 (G): N 110.339 110.339 107.775 2.564 RESID 105 (G): C 174.974 174.974 176.012 -1.038 RESID 105 (G): CA 47.706 47.706 47.272 0.434 RESID 105 (G): H 8.265 8.265 8.205 0.060 RESID 106 (I): N 122.669 122.669 123.215 -0.546 RESID 106 (I): HA 3.721 3.721 3.879 -0.158 RESID 106 (I): C 177.749 177.749 178.322 -0.573 RESID 106 (I): CA 63.111 63.111 63.408 -0.298 RESID 106 (I): CB 36.286 36.286 38.068 -1.782 RESID 106 (I): H 8.028 8.028 7.553 0.475 RESID 107 (I): N 119.626 119.626 119.801 -0.175 RESID 107 (I): HA 3.652 3.652 3.618 0.034 RESID 107 (I): C 179.292 179.292 177.816 1.476 RESID 107 (I): CA 65.307 65.307 65.134 0.173 RESID 107 (I): CB 38.409 38.409 37.381 1.028 RESID 107 (I): H 7.481 7.481 7.877 -0.396 RESID 108 (H): N 120.644 120.644 119.917 0.727 RESID 108 (H): HA 4.702 4.702 4.164 0.538 RESID 108 (H): C 177.121 177.121 177.266 -0.145 RESID 108 (H): CA 57.564 57.564 59.474 -1.911 RESID 108 (H): CB 30.444 30.444 30.509 -0.065 RESID 108 (H): H 8.396 8.396 8.256 0.140 RESID 109 (A): N 121.460 121.460 121.015 0.445 RESID 109 (A): HA 3.908 3.908 3.922 -0.014 RESID 109 (A): C 178.810 178.810 179.564 -0.754 RESID 109 (A): CA 55.575 55.575 54.993 0.582 RESID 109 (A): CB 17.599 17.599 18.259 -0.660 RESID 109 (A): H 9.416 9.416 8.452 0.964 RESID 110 (R): N 116.845 116.845 119.799 -2.954 RESID 110 (R): HA 3.733 3.733 4.059 -0.326 RESID 110 (R): C 177.800 177.800 178.260 -0.460 RESID 110 (R): CA 60.431 60.431 58.361 2.070 RESID 110 (R): CB 30.890 30.890 29.767 1.123 RESID 110 (R): H 8.579 8.579 8.387 0.192 RESID 111 (A): N 120.689 120.689 121.540 -0.851 RESID 111 (A): HA 4.160 4.160 4.204 -0.044 RESID 111 (A): C 181.315 181.315 180.031 1.284 RESID 111 (A): CA 55.413 55.413 54.918 0.495 RESID 111 (A): CB 18.066 18.066 18.165 -0.099 RESID 111 (A): H 7.808 7.808 7.908 -0.100 RESID 112 (L): N 119.511 119.511 118.730 0.781 RESID 112 (L): C 179.788 179.788 179.252 0.536 RESID 112 (L): CA 57.997 57.997 57.697 0.300 RESID 112 (L): CB 42.873 42.873 42.033 0.840 RESID 112 (L): H 8.308 8.308 7.647 0.661 RESID 113 (V): N 119.879 119.879 118.765 1.114 RESID 113 (V): HA 3.554 3.554 3.665 -0.111 RESID 113 (V): C 178.238 178.238 177.902 0.336 RESID 113 (V): CA 67.641 67.641 66.762 0.879 RESID 113 (V): CB 31.376 31.376 31.661 -0.285 RESID 113 (V): H 8.502 8.502 8.123 0.379 RESID 114 (R): N 118.928 118.928 118.917 0.011 RESID 114 (R): HA 3.989 3.989 4.033 -0.044 RESID 114 (R): C 179.368 179.368 177.841 1.527 RESID 114 (R): CA 60.207 60.207 58.854 1.353 RESID 114 (R): CB 28.572 28.572 29.231 -0.659 RESID 114 (R): H 8.335 8.335 8.025 0.310 RESID 115 (E): N 120.444 120.444 117.937 2.507 RESID 115 (E): HA 4.208 4.208 4.266 -0.058 RESID 115 (E): C 178.931 178.931 178.325 0.606 RESID 115 (E): CA 59.283 59.283 58.318 0.966 RESID 115 (E): CB 29.101 29.101 29.898 -0.797 RESID 115 (E): H 7.971 7.971 7.756 0.215 RESID 116 (C): N 118.789 118.789 118.635 0.154 RESID 116 (C): HA 4.107 4.107 4.262 -0.155 RESID 116 (C): C 177.264 177.264 176.820 0.444 RESID 116 (C): CA 62.959 62.959 62.777 0.182 RESID 116 (C): CB 26.607 26.607 27.259 -0.652 RESID 116 (C): H 7.989 7.989 7.802 0.187 RESID 117 (L): N 120.670 120.670 120.205 0.465 RESID 117 (L): HA 3.948 3.948 3.986 -0.038 RESID 117 (L): C 178.291 178.291 178.164 0.127 RESID 117 (L): CA 57.269 57.269 57.422 -0.153 RESID 117 (L): CB 42.233 42.233 41.380 0.853 RESID 117 (L): H 8.028 8.028 7.987 0.041 RESID 118 (A): N 122.520 122.520 120.132 2.388 RESID 118 (A): HA 4.204 4.204 4.065 0.139 RESID 118 (A): C 179.805 179.805 179.790 0.015 RESID 118 (A): CA 54.409 54.409 54.598 -0.189 RESID 118 (A): CB 18.370 18.370 18.496 -0.126 RESID 118 (A): H 8.000 8.000 7.306 0.694 RESID 119 (E): N 118.901 118.901 117.786 1.115 RESID 119 (E): HA 4.184 4.184 3.952 0.232 RESID 119 (E): C 178.082 178.082 178.875 -0.793 RESID 119 (E): CA 58.452 58.452 58.895 -0.443 RESID 119 (E): CB 29.666 29.666 28.641 1.025 RESID 119 (E): H 8.094 8.094 8.234 -0.140 RESID 120 (T): N 113.828 113.828 115.496 -1.668 RESID 120 (T): HA 4.251 4.251 3.959 0.292 RESID 120 (T): C 176.051 176.051 176.615 -0.564 RESID 120 (T): CA 64.664 64.664 65.505 -0.841 RESID 120 (T): CB 69.543 69.543 68.276 1.267 RESID 120 (T): H 7.976 7.976 7.711 0.265 RESID 121 (E): N 121.927 121.927 121.286 0.641 RESID 121 (E): HA 4.244 4.244 3.993 0.251 RESID 121 (E): C 177.730 177.730 177.790 -0.060 RESID 121 (E): CA 57.924 57.924 58.559 -0.635 RESID 121 (E): CB 29.902 29.902 28.459 1.443 RESID 121 (E): H 8.073 8.073 7.629 0.444 RESID 122 (R): N 120.226 120.226 118.941 1.285 RESID 122 (R): HA 4.254 4.254 4.141 0.113 RESID 122 (R): C 177.289 177.289 177.086 0.203 RESID 122 (R): CA 57.711 57.711 56.521 1.190 RESID 122 (R): CB 30.822 30.822 30.409 0.413 RESID 122 (R): H 8.081 8.081 7.694 0.387 RESID 123 (N): N 118.062 118.062 119.492 -1.430 RESID 123 (N): HA 4.742 4.742 4.571 0.171 RESID 123 (N): C 175.035 175.035 174.935 0.100 RESID 123 (N): CA 53.720 53.720 52.995 0.725 RESID 123 (N): CB 39.042 39.042 38.085 0.957 RESID 123 (N): H 8.229 8.229 7.719 0.510 RESID 124 (A): N 123.469 123.469 128.439 -4.970 RESID 124 (A): HA 4.392 4.392 4.184 0.208 RESID 124 (A): C 177.587 177.587 177.573 0.014 RESID 124 (A): CA 52.779 52.779 52.666 0.113 RESID 124 (A): CB 19.365 19.365 19.533 -0.168 RESID 124 (A): H 7.989 7.989 7.970 0.019 RESID 125 (R): N 120.186 120.186 123.901 -3.715 RESID 125 (R): HA 4.486 4.486 4.353 0.133 RESID 125 (R): C 175.804 175.804 175.450 0.354 RESID 125 (R): CA 56.252 56.252 55.986 0.266 RESID 125 (R): CB 30.858 30.858 28.915 1.943 RESID 125 (R): H 8.200 8.200 8.699 -0.499 N HA C CA CB H RESID 60 (M): 1.001 -0.074 -0.894 1.322 ----- -0.120 RESID 61 (A): 1.853 0.070 0.194 -0.314 1.209 -0.004 RESID 62 (M): -0.628 -0.026 -0.199 -0.448 ----- -0.097 RESID 63 (K): 2.800 -0.006 -0.675 -0.252 0.044 0.822 RESID 64 (P): ----- 0.059 ----- -0.381 -0.430 ----- RESID 65 (P): ----- 0.004 0.629 0.529 -0.262 ----- RESID 66 (G): -1.759 ----- 0.512 0.469 ----- 0.167 RESID 67 (A): 1.756 -0.071 1.640 0.876 -1.519 0.164 RESID 68 (Q): -3.798 0.158 0.363 0.448 0.878 -0.088 RESID 69 (G): -2.465 ----- -0.588 1.028 ----- 0.358 RESID 70 (S): 0.029 0.266 -0.977 -0.920 0.546 -0.193 RESID 71 (Q): 3.673 -0.069 0.171 1.143 0.954 0.159 RESID 72 (S): 0.248 0.225 -0.457 -1.657 1.030 0.530 RESID 73 (T): 1.934 -0.245 0.167 0.669 -0.415 -0.063 RESID 74 (Y): -3.311 -0.200 0.622 1.522 -0.085 -0.336 RESID 75 (T): -1.990 0.180 1.730 -0.442 -0.008 0.063 RESID 76 (D): 2.768 0.127 0.551 0.051 -0.606 0.757 RESID 77 (L): 1.397 0.122 0.385 0.363 0.378 1.180 RESID 78 (L): -0.004 0.226 0.329 0.829 0.199 1.161 RESID 79 (S): -0.205 0.172 0.119 0.636 0.125 0.325 RESID 80 (V): -0.088 0.203 0.228 -0.287 0.642 0.326 RESID 81 (I): 2.536 0.120 -0.744 1.164 1.715 0.394 RESID 82 (E): -0.617 0.168 1.414 -0.259 -0.106 0.663 RESID 83 (E): 0.316 0.054 0.046 0.630 -0.406 0.249 RESID 84 (M): -0.158 0.014 0.810 0.600 1.818 -0.051 RESID 85 (G): -0.120 ----- 1.711 1.004 ----- 0.243 RESID 86 (K): 0.227 0.061 -1.000 -0.422 -0.067 0.219 RESID 87 (E): -5.567 0.979 0.897 -3.079 1.158 0.043 RESID 88 (I): 1.428 -0.171 -1.628 2.216 0.368 -0.172 RESID 89 (R): -1.442 0.093 1.191 -0.182 -1.709 1.302 RESID 90 (P): ----- 0.200 0.362 0.377 -0.972 ----- RESID 91 (T): 2.092 0.228 -0.279 -0.248 0.886 -0.120 RESID 92 (Y): 0.477 0.636 1.280 -1.875 0.967 0.192 RESID 93 (A): 1.474 0.024 0.122 -0.326 -0.765 0.297 RESID 94 (G): 2.428 ----- 0.063 1.142 ----- 0.590 RESID 95 (S): -4.556 0.301 0.246 -1.372 -0.317 0.372 RESID 96 (K): 7.681 -0.034 0.490 0.562 0.815 1.141 RESID 97 (S): -1.679 0.039 1.099 0.334 -0.263 -0.028 RESID 98 (A): 2.870 -0.180 -1.039 1.012 1.472 -0.209 RESID 99 (M): 0.082 -0.358 0.440 1.729 ----- -0.104 RESID 100 (E): -1.659 -0.097 1.432 0.165 -0.000 -0.018 RESID 101 (R): 0.635 -0.142 1.833 2.519 1.072 0.306 RESID 102 (L): 5.352 -0.014 0.106 1.328 -0.020 0.717 RESID 103 (K): -0.741 -0.019 0.768 0.204 0.622 0.359 RESID 104 (R): -1.925 0.046 0.728 0.327 0.026 0.063 RESID 105 (G): 2.564 ----- -1.038 0.434 ----- 0.060 RESID 106 (I): -0.546 -0.158 -0.573 -0.298 -1.782 0.475 RESID 107 (I): -0.175 0.034 1.476 0.173 1.028 -0.396 RESID 108 (H): 0.727 0.538 -0.145 -1.911 -0.065 0.140 RESID 109 (A): 0.445 -0.014 -0.754 0.582 -0.660 0.964 RESID 110 (R): -2.954 -0.326 -0.460 2.070 1.123 0.192 RESID 111 (A): -0.851 -0.044 1.284 0.495 -0.099 -0.100 RESID 112 (L): 0.781 ----- 0.536 0.300 0.840 0.661 RESID 113 (V): 1.114 -0.111 0.336 0.879 -0.285 0.379 RESID 114 (R): 0.011 -0.044 1.527 1.353 -0.659 0.310 RESID 115 (E): 2.507 -0.058 0.606 0.966 -0.797 0.215 RESID 116 (C): 0.154 -0.155 0.444 0.182 -0.652 0.187 RESID 117 (L): 0.465 -0.038 0.127 -0.153 0.853 0.041 RESID 118 (A): 2.388 0.139 0.015 -0.189 -0.126 0.694 RESID 119 (E): 1.115 0.232 -0.793 -0.443 1.025 -0.140 RESID 120 (T): -1.668 0.292 -0.564 -0.841 1.267 0.265 RESID 121 (E): 0.641 0.251 -0.060 -0.635 1.443 0.444 RESID 122 (R): 1.285 0.113 0.203 1.190 0.413 0.387 RESID 123 (N): -1.430 0.171 0.100 0.725 0.957 0.510 RESID 124 (A): -4.970 0.208 0.014 0.113 -0.168 0.019 RESID 125 (R): -3.715 0.133 0.354 0.266 1.943 -0.499 DATA CS_STAT_INFO N RMS: 2.325 ppm Count: 63 Average Difference: -0.162 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 61 Average Difference: -0.067 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 66 Average Difference: -0.248 +/- 0.786 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 67 Average Difference: -0.281 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 59 Average Difference: -0.243 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 63 Average Difference: -0.260 +/- 0.390 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.501 0.236 RESID 59 (H): C 174.845 174.845 174.484 0.361 RESID 59 (H): CA 56.432 56.432 56.242 0.190 RESID 59 (H): CB 30.554 30.554 28.558 1.996 RESID 60 (M): N 121.666 121.666 121.539 0.127 RESID 60 (M): HA 4.462 4.462 4.878 -0.416 RESID 60 (M): C 175.495 175.495 174.862 0.633 RESID 60 (M): CA 55.475 55.475 54.957 0.518 RESID 60 (M): H 8.324 8.324 7.876 0.448 RESID 61 (A): N 125.934 125.934 127.765 -1.831 RESID 61 (A): HA 4.347 4.347 4.682 -0.335 RESID 61 (A): C 177.394 177.394 177.575 -0.181 RESID 61 (A): CA 52.572 52.572 51.649 0.923 RESID 61 (A): CB 19.475 19.475 20.461 -0.986 RESID 61 (A): H 8.438 8.438 8.381 0.057 RESID 62 (M): N 120.125 120.125 121.170 -1.045 RESID 62 (M): HA 4.489 4.489 4.333 0.156 RESID 62 (M): C 175.850 175.850 176.544 -0.694 RESID 62 (M): CA 55.350 55.350 55.657 -0.307 RESID 62 (M): H 8.369 8.369 8.394 -0.025 RESID 63 (K): N 124.280 124.280 118.958 5.322 RESID 63 (K): HA 4.645 4.645 4.182 0.463 RESID 63 (K): C 173.722 173.722 174.265 -0.543 RESID 63 (K): CA 54.242 54.242 55.998 -1.756 RESID 63 (K): CB 32.640 32.640 30.582 2.058 RESID 63 (K): H 8.390 8.390 8.246 0.144 RESID 64 (P): HA 4.743 4.743 4.567 0.176 RESID 64 (P): CA 61.556 61.556 61.790 -0.234 RESID 64 (P): CB 30.947 30.947 31.644 -0.697 RESID 65 (P): HA 4.463 4.463 4.392 0.071 RESID 65 (P): C 177.677 177.677 177.490 0.187 RESID 65 (P): CA 63.478 63.478 62.867 0.611 RESID 65 (P): CB 32.089 32.089 31.813 0.276 RESID 66 (G): N 109.177 109.177 113.038 -3.861 RESID 66 (G): C 173.968 173.968 174.129 -0.161 RESID 66 (G): CA 45.248 45.248 44.588 0.660 RESID 66 (G): H 8.501 8.501 8.563 -0.062 RESID 67 (A): N 123.867 123.867 126.535 -2.668 RESID 67 (A): HA 4.388 4.388 4.312 0.076 RESID 67 (A): C 177.984 177.984 177.103 0.881 RESID 67 (A): CA 52.558 52.558 52.533 0.025 RESID 67 (A): CB 19.392 19.392 19.651 -0.259 RESID 67 (A): H 8.224 8.224 7.692 0.532 RESID 68 (Q): N 119.754 119.754 121.248 -1.494 RESID 68 (Q): HA 4.389 4.389 4.390 -0.001 RESID 68 (Q): C 176.666 176.666 176.316 0.350 RESID 68 (Q): CA 56.258 56.258 55.767 0.492 RESID 68 (Q): CB 29.511 29.511 30.816 -1.305 RESID 68 (Q): H 8.540 8.540 8.289 0.251 RESID 69 (G): N 110.258 110.258 113.346 -3.088 RESID 69 (G): C 174.333 174.333 174.711 -0.378 RESID 69 (G): CA 45.516 45.516 45.247 0.269 RESID 69 (G): H 8.516 8.516 8.767 -0.251 RESID 70 (S): N 116.141 116.141 116.945 -0.804 RESID 70 (S): HA 4.504 4.504 4.425 0.079 RESID 70 (S): C 174.792 174.792 174.974 -0.182 RESID 70 (S): CA 58.792 58.792 58.455 0.337 RESID 70 (S): CB 64.011 64.011 63.472 0.539 RESID 70 (S): H 8.387 8.387 7.713 0.674 RESID 71 (Q): N 122.245 122.245 117.765 4.480 RESID 71 (Q): HA 4.404 4.404 4.056 0.348 RESID 71 (Q): C 176.805 176.805 175.912 0.893 RESID 71 (Q): CA 57.233 57.233 56.739 0.494 RESID 71 (Q): CB 29.111 29.111 26.812 2.299 RESID 71 (Q): H 8.639 8.639 8.049 0.590 RESID 72 (S): N 116.778 116.778 114.186 2.592 RESID 72 (S): HA 4.536 4.536 4.070 0.466 RESID 72 (S): C 175.305 175.305 176.347 -1.042 RESID 72 (S): CA 59.356 59.356 62.129 -2.773 RESID 72 (S): CB 63.977 63.977 62.928 1.049 RESID 72 (S): H 8.516 8.516 8.899 -0.383 RESID 73 (T): N 119.063 119.063 119.006 0.057 RESID 73 (T): HA 4.045 4.045 4.044 0.001 RESID 73 (T): C 176.016 176.016 176.326 -0.310 RESID 73 (T): CA 65.705 65.705 66.674 -0.969 RESID 73 (T): CB 68.743 68.743 68.670 0.073 RESID 73 (T): H 8.305 8.305 8.365 -0.060 RESID 74 (Y): N 118.707 118.707 120.803 -2.096 RESID 74 (Y): HA 4.274 4.274 4.362 -0.088 RESID 74 (Y): C 177.613 177.613 177.083 0.530 RESID 74 (Y): CA 61.104 61.104 59.442 1.662 RESID 74 (Y): CB 38.117 38.117 38.221 -0.104 RESID 74 (Y): H 7.905 7.905 8.069 -0.164 RESID 75 (T): N 114.583 114.583 115.957 -1.374 RESID 75 (T): HA 3.992 3.992 3.910 0.082 RESID 75 (T): C 177.381 177.381 176.075 1.306 RESID 75 (T): CA 66.363 66.363 66.757 -0.394 RESID 75 (T): CB 68.324 68.324 68.515 -0.191 RESID 75 (T): H 8.027 8.027 7.911 0.116 RESID 76 (D): N 124.495 124.495 122.381 2.114 RESID 76 (D): HA 4.497 4.497 4.379 0.118 RESID 76 (D): C 178.510 178.510 177.989 0.521 RESID 76 (D): CA 57.287 57.287 57.046 0.241 RESID 76 (D): CB 40.229 40.229 41.074 -0.845 RESID 76 (D): H 8.293 8.293 7.943 0.350 RESID 77 (L): N 121.803 121.803 120.388 1.415 RESID 77 (L): HA 4.003 4.003 3.996 0.007 RESID 77 (L): C 177.976 177.976 177.876 0.100 RESID 77 (L): CA 58.024 58.024 58.158 -0.134 RESID 77 (L): CB 41.922 41.922 41.821 0.102 RESID 77 (L): H 8.301 8.301 7.355 0.946 RESID 78 (L): N 119.070 119.070 118.125 0.945 RESID 78 (L): HA 4.037 4.037 3.938 0.099 RESID 78 (L): C 179.095 179.095 178.151 0.944 RESID 78 (L): CA 58.646 58.646 58.109 0.537 RESID 78 (L): CB 41.317 41.317 41.230 0.087 RESID 78 (L): H 8.380 8.380 7.483 0.897 RESID 79 (S): N 114.297 114.297 112.868 1.429 RESID 79 (S): HA 4.337 4.337 4.243 0.094 RESID 79 (S): C 176.729 176.729 176.598 0.131 RESID 79 (S): CA 62.031 62.031 60.929 1.102 RESID 79 (S): CB 62.761 62.761 62.272 0.489 RESID 79 (S): H 7.976 7.976 7.519 0.457 RESID 80 (V): N 122.776 122.776 123.746 -0.970 RESID 80 (V): HA 3.861 3.861 3.740 0.121 RESID 80 (V): C 178.463 178.463 177.918 0.545 RESID 80 (V): CA 66.195 66.195 66.244 -0.049 RESID 80 (V): CB 31.912 31.912 31.138 0.774 RESID 80 (V): H 8.126 8.126 7.843 0.283 RESID 81 (I): N 121.312 121.312 118.972 2.340 RESID 81 (I): HA 3.795 3.795 3.705 0.090 RESID 81 (I): C 177.475 177.475 178.461 -0.986 RESID 81 (I): CA 65.125 65.125 63.949 1.176 RESID 81 (I): CB 37.730 37.730 36.292 1.438 RESID 81 (I): H 8.236 8.236 8.204 0.032 RESID 82 (E): N 119.637 119.637 119.922 -0.285 RESID 82 (E): HA 4.159 4.159 3.973 0.186 RESID 82 (E): C 180.592 180.592 179.042 1.550 RESID 82 (E): CA 59.178 59.178 59.478 -0.300 RESID 82 (E): CB 29.267 29.267 29.640 -0.372 RESID 82 (E): H 8.326 8.326 7.633 0.693 RESID 83 (E): N 119.955 119.955 117.546 2.409 RESID 83 (E): HA 4.059 4.059 4.154 -0.095 RESID 83 (E): C 179.428 179.428 179.118 0.310 RESID 83 (E): CA 59.590 59.590 57.928 1.662 RESID 83 (E): CB 29.271 29.271 29.258 0.013 RESID 83 (E): H 8.383 8.383 8.014 0.369 RESID 84 (M): N 118.367 118.367 117.863 0.504 RESID 84 (M): HA 4.066 4.066 4.343 -0.277 RESID 84 (M): C 179.303 179.303 178.118 1.185 RESID 84 (M): CA 60.047 60.047 58.775 1.272 RESID 84 (M): CB 34.431 34.431 32.680 1.751 RESID 84 (M): H 8.335 8.335 7.974 0.361 RESID 85 (G): N 104.067 104.067 105.469 -1.402 RESID 85 (G): C 176.612 176.612 174.670 1.942 RESID 85 (G): CA 47.543 47.543 46.894 0.649 RESID 85 (G): H 8.219 8.219 7.839 0.380 RESID 86 (K): N 119.651 119.651 117.454 2.197 RESID 86 (K): HA 4.273 4.273 4.244 0.029 RESID 86 (K): C 177.390 177.390 178.505 -1.115 RESID 86 (K): CA 58.481 58.481 58.287 0.194 RESID 86 (K): CB 32.594 32.594 32.213 0.381 RESID 86 (K): H 7.585 7.585 7.500 0.085 RESID 87 (E): N 114.250 114.250 119.970 -5.720 RESID 87 (E): HA 5.185 5.185 4.291 0.894 RESID 87 (E): C 179.381 179.381 178.228 1.153 RESID 87 (E): CA 54.803 54.803 57.387 -2.584 RESID 87 (E): CB 29.632 29.632 29.433 0.199 RESID 87 (E): H 7.710 7.710 7.682 0.028 RESID 88 (I): N 122.587 122.587 120.291 2.296 RESID 88 (I): HA 3.476 3.476 3.721 -0.245 RESID 88 (I): C 175.990 175.990 177.548 -1.558 RESID 88 (I): CA 67.511 67.511 65.276 2.235 RESID 88 (I): CB 37.958 37.958 37.506 0.452 RESID 88 (I): H 7.471 7.471 7.626 -0.155 RESID 89 (R): N 118.954 118.954 119.630 -0.676 RESID 89 (R): HA 4.369 4.369 4.225 0.144 RESID 89 (R): C 176.834 176.834 175.750 1.084 RESID 89 (R): CA 61.389 61.389 61.493 -0.104 RESID 89 (R): CB 26.898 26.898 27.805 -0.907 RESID 89 (R): H 8.983 8.983 7.672 1.311 RESID 90 (P): HA 4.537 4.537 4.343 0.194 RESID 90 (P): C 178.848 178.848 178.346 0.502 RESID 90 (P): CA 65.970 65.970 65.631 0.339 RESID 90 (P): CB 30.262 30.262 31.213 -0.951 RESID 91 (T): N 118.284 118.284 115.983 2.301 RESID 91 (T): HA 4.461 4.461 4.055 0.406 RESID 91 (T): C 176.982 176.982 177.230 -0.248 RESID 91 (T): CA 67.247 67.247 67.418 -0.171 RESID 91 (T): CB 69.454 69.454 68.548 0.906 RESID 91 (T): H 7.734 7.734 7.818 -0.084 RESID 92 (Y): N 123.739 123.739 123.110 0.629 RESID 92 (Y): HA 4.844 4.844 4.239 0.605 RESID 92 (Y): C 177.320 177.320 176.483 0.837 RESID 92 (Y): CA 58.808 58.808 60.527 -1.719 RESID 92 (Y): CB 39.201 39.201 38.300 0.901 RESID 92 (Y): H 8.420 8.420 8.250 0.170 RESID 93 (A): N 120.159 120.159 119.083 1.076 RESID 93 (A): HA 4.171 4.171 4.276 -0.105 RESID 93 (A): C 177.685 177.685 177.521 0.164 RESID 93 (A): CA 51.979 51.979 52.505 -0.526 RESID 93 (A): CB 18.511 18.511 19.093 -0.582 RESID 93 (A): H 7.929 7.929 7.823 0.106 RESID 94 (G): N 108.770 108.770 106.459 2.311 RESID 94 (G): C 174.896 174.896 174.874 0.022 RESID 94 (G): CA 45.882 45.882 44.739 1.143 RESID 94 (G): H 8.311 8.311 7.642 0.669 RESID 95 (S): N 115.316 115.316 120.036 -4.720 RESID 95 (S): HA 4.774 4.774 4.337 0.438 RESID 95 (S): C 175.089 175.089 175.313 -0.224 RESID 95 (S): CA 57.083 57.083 58.538 -1.455 RESID 95 (S): CB 62.543 62.543 62.949 -0.406 RESID 95 (S): H 8.363 8.363 8.022 0.341 RESID 96 (K): N 134.180 134.180 127.695 6.485 RESID 96 (K): HA 3.984 3.984 3.918 0.066 RESID 96 (K): C 178.195 178.195 178.557 -0.362 RESID 96 (K): CA 59.897 59.897 59.326 0.571 RESID 96 (K): CB 32.947 32.947 31.865 1.082 RESID 96 (K): H 9.099 9.099 8.331 0.768 RESID 97 (S): N 113.650 113.650 115.019 -1.369 RESID 97 (S): HA 4.230 4.230 4.198 0.032 RESID 97 (S): C 177.304 177.304 176.453 0.851 RESID 97 (S): CA 61.152 61.152 60.380 0.772 RESID 97 (S): CB 62.101 62.101 62.658 -0.557 RESID 97 (S): H 8.383 8.383 8.322 0.061 RESID 98 (A): N 126.790 126.790 124.080 2.710 RESID 98 (A): HA 4.027 4.027 4.360 -0.333 RESID 98 (A): C 178.317 178.317 179.971 -1.654 RESID 98 (A): CA 55.307 55.307 54.632 0.675 RESID 98 (A): CB 19.758 19.758 18.476 1.282 RESID 98 (A): H 7.771 7.771 8.352 -0.581 RESID 99 (M): N 119.910 119.910 119.407 0.503 RESID 99 (M): HA 3.944 3.944 4.272 -0.328 RESID 99 (M): C 178.584 178.584 178.063 0.521 RESID 99 (M): CA 59.584 59.584 57.822 1.762 RESID 99 (M): H 7.856 7.856 7.919 -0.063 RESID 100 (E): N 118.105 118.105 120.125 -2.020 RESID 100 (E): HA 3.983 3.983 3.981 0.002 RESID 100 (E): C 180.292 180.292 178.956 1.336 RESID 100 (E): CA 59.434 59.434 59.761 -0.327 RESID 100 (E): CB 29.248 29.248 29.540 -0.291 RESID 100 (E): H 8.255 8.255 8.313 -0.058 RESID 101 (R): N 120.780 120.780 118.994 1.786 RESID 101 (R): HA 4.033 4.033 4.191 -0.158 RESID 101 (R): C 180.619 180.619 178.839 1.780 RESID 101 (R): CA 60.797 60.797 58.448 2.349 RESID 101 (R): CB 30.805 30.805 30.296 0.510 RESID 101 (R): H 7.973 7.973 7.770 0.203 RESID 102 (L): N 125.866 125.866 121.903 3.963 RESID 102 (L): HA 4.143 4.143 4.185 -0.042 RESID 102 (L): C 178.209 178.209 178.221 -0.012 RESID 102 (L): CA 59.192 59.192 57.819 1.373 RESID 102 (L): CB 41.820 41.820 41.997 -0.177 RESID 102 (L): H 8.781 8.781 7.971 0.810 RESID 103 (K): N 118.426 118.426 118.206 0.220 RESID 103 (K): HA 3.848 3.848 3.948 -0.100 RESID 103 (K): C 179.666 179.666 178.982 0.684 RESID 103 (K): CA 60.600 60.600 59.862 0.738 RESID 103 (K): CB 32.731 32.731 32.089 0.642 RESID 103 (K): H 8.573 8.573 7.981 0.592 RESID 104 (R): N 117.936 117.936 120.252 -2.316 RESID 104 (R): HA 4.050 4.050 4.087 -0.037 RESID 104 (R): C 179.190 179.190 178.503 0.687 RESID 104 (R): CA 59.536 59.536 59.267 0.268 RESID 104 (R): CB 30.050 30.050 30.029 0.021 RESID 104 (R): H 8.154 8.154 7.947 0.207 RESID 105 (G): N 110.339 110.339 107.628 2.711 RESID 105 (G): C 174.974 174.974 176.358 -1.384 RESID 105 (G): CA 47.706 47.706 47.139 0.567 RESID 105 (G): H 8.265 8.265 8.006 0.259 RESID 106 (I): N 122.669 122.669 123.061 -0.392 RESID 106 (I): HA 3.721 3.721 3.908 -0.187 RESID 106 (I): C 177.749 177.749 178.078 -0.329 RESID 106 (I): CA 63.111 63.111 63.405 -0.294 RESID 106 (I): CB 36.286 36.286 38.091 -1.805 RESID 106 (I): H 8.028 8.028 7.558 0.470 RESID 107 (I): N 119.626 119.626 120.222 -0.596 RESID 107 (I): HA 3.652 3.652 3.538 0.114 RESID 107 (I): C 179.292 179.292 177.995 1.297 RESID 107 (I): CA 65.307 65.307 65.840 -0.533 RESID 107 (I): CB 38.409 38.409 37.540 0.869 RESID 107 (I): H 7.481 7.481 7.957 -0.476 RESID 108 (H): N 120.644 120.644 119.559 1.085 RESID 108 (H): HA 4.702 4.702 4.288 0.414 RESID 108 (H): C 177.121 177.121 177.092 0.029 RESID 108 (H): CA 57.564 57.564 59.783 -2.219 RESID 108 (H): CB 30.444 30.444 30.763 -0.319 RESID 108 (H): H 8.396 8.396 8.298 0.098 RESID 109 (A): N 121.460 121.460 122.129 -0.669 RESID 109 (A): HA 3.908 3.908 3.845 0.063 RESID 109 (A): C 178.810 178.810 179.119 -0.309 RESID 109 (A): CA 55.575 55.575 55.242 0.333 RESID 109 (A): CB 17.599 17.599 18.262 -0.663 RESID 109 (A): H 9.416 9.416 8.319 1.097 RESID 110 (R): N 116.845 116.845 119.424 -2.579 RESID 110 (R): HA 3.733 3.733 4.016 -0.283 RESID 110 (R): C 177.800 177.800 178.188 -0.388 RESID 110 (R): CA 60.431 60.431 59.311 1.120 RESID 110 (R): CB 30.890 30.890 30.253 0.637 RESID 110 (R): H 8.579 8.579 8.395 0.184 RESID 111 (A): N 120.689 120.689 122.045 -1.356 RESID 111 (A): HA 4.160 4.160 4.098 0.062 RESID 111 (A): C 181.315 181.315 179.614 1.701 RESID 111 (A): CA 55.413 55.413 54.964 0.449 RESID 111 (A): CB 18.066 18.066 18.407 -0.341 RESID 111 (A): H 7.808 7.808 7.688 0.120 RESID 112 (L): N 119.511 119.511 119.043 0.468 RESID 112 (L): C 179.788 179.788 179.098 0.690 RESID 112 (L): CA 57.997 57.997 57.682 0.315 RESID 112 (L): CB 42.873 42.873 41.717 1.156 RESID 112 (L): H 8.308 8.308 7.790 0.518 RESID 113 (V): N 119.879 119.879 119.003 0.876 RESID 113 (V): HA 3.554 3.554 3.583 -0.029 RESID 113 (V): C 178.238 178.238 178.329 -0.091 RESID 113 (V): CA 67.641 67.641 66.024 1.617 RESID 113 (V): CB 31.376 31.376 30.944 0.432 RESID 113 (V): H 8.502 8.502 7.962 0.540 RESID 114 (R): N 118.928 118.928 119.761 -0.833 RESID 114 (R): HA 3.989 3.989 4.006 -0.017 RESID 114 (R): C 179.368 179.368 178.781 0.587 RESID 114 (R): CA 60.207 60.207 58.854 1.353 RESID 114 (R): CB 28.572 28.572 29.817 -1.245 RESID 114 (R): H 8.335 8.335 8.197 0.138 RESID 115 (E): N 120.444 120.444 118.561 1.883 RESID 115 (E): HA 4.208 4.208 4.134 0.074 RESID 115 (E): C 178.931 178.931 179.139 -0.208 RESID 115 (E): CA 59.283 59.283 58.668 0.615 RESID 115 (E): CB 29.101 29.101 29.325 -0.224 RESID 115 (E): H 7.971 7.971 8.155 -0.184 RESID 116 (C): N 118.789 118.789 119.950 -1.161 RESID 116 (C): HA 4.107 4.107 4.398 -0.291 RESID 116 (C): C 177.264 177.264 176.371 0.893 RESID 116 (C): CA 62.959 62.959 60.700 2.259 RESID 116 (C): CB 26.607 26.607 27.136 -0.529 RESID 116 (C): H 7.989 7.989 7.774 0.215 RESID 117 (L): N 120.670 120.670 120.332 0.338 RESID 117 (L): HA 3.948 3.948 3.795 0.153 RESID 117 (L): C 178.291 178.291 178.309 -0.018 RESID 117 (L): CA 57.269 57.269 57.686 -0.417 RESID 117 (L): CB 42.233 42.233 41.491 0.742 RESID 117 (L): H 8.028 8.028 7.922 0.106 RESID 118 (A): N 122.520 122.520 121.136 1.384 RESID 118 (A): HA 4.204 4.204 3.991 0.213 RESID 118 (A): C 179.805 179.805 179.427 0.378 RESID 118 (A): CA 54.409 54.409 54.638 -0.229 RESID 118 (A): CB 18.370 18.370 18.362 0.008 RESID 118 (A): H 8.000 8.000 7.476 0.524 RESID 119 (E): N 118.901 118.901 118.365 0.536 RESID 119 (E): HA 4.184 4.184 4.022 0.162 RESID 119 (E): C 178.082 178.082 178.823 -0.741 RESID 119 (E): CA 58.452 58.452 58.656 -0.203 RESID 119 (E): CB 29.666 29.666 29.133 0.533 RESID 119 (E): H 8.094 8.094 8.261 -0.167 RESID 120 (T): N 113.828 113.828 115.146 -1.318 RESID 120 (T): HA 4.251 4.251 3.997 0.254 RESID 120 (T): C 176.051 176.051 176.235 -0.184 RESID 120 (T): CA 64.664 64.664 64.895 -0.231 RESID 120 (T): CB 69.543 69.543 68.452 1.091 RESID 120 (T): H 7.976 7.976 8.362 -0.386 RESID 121 (E): N 121.927 121.927 121.945 -0.018 RESID 121 (E): HA 4.244 4.244 4.027 0.217 RESID 121 (E): C 177.730 177.730 177.910 -0.180 RESID 121 (E): CA 57.924 57.924 58.541 -0.617 RESID 121 (E): CB 29.902 29.902 29.208 0.694 RESID 121 (E): H 8.073 8.073 7.614 0.459 RESID 122 (R): N 120.226 120.226 116.675 3.551 RESID 122 (R): HA 4.254 4.254 4.106 0.148 RESID 122 (R): C 177.289 177.289 177.072 0.217 RESID 122 (R): CA 57.711 57.711 57.239 0.472 RESID 122 (R): CB 30.822 30.822 30.147 0.675 RESID 122 (R): H 8.081 8.081 7.694 0.387 RESID 123 (N): N 118.062 118.062 118.119 -0.057 RESID 123 (N): HA 4.742 4.742 4.717 0.025 RESID 123 (N): C 175.035 175.035 174.303 0.732 RESID 123 (N): CA 53.720 53.720 52.000 1.720 RESID 123 (N): CB 39.042 39.042 39.187 -0.145 RESID 123 (N): H 8.229 8.229 7.659 0.570 RESID 124 (A): N 123.469 123.469 129.254 -5.785 RESID 124 (A): HA 4.392 4.392 4.168 0.224 RESID 124 (A): C 177.587 177.587 176.849 0.738 RESID 124 (A): CA 52.779 52.779 52.574 0.205 RESID 124 (A): CB 19.365 19.365 18.317 1.048 RESID 124 (A): H 7.989 7.989 8.644 -0.655 RESID 125 (R): N 120.186 120.186 125.282 -5.096 RESID 125 (R): HA 4.486 4.486 4.621 -0.135 RESID 125 (R): C 175.804 175.804 175.970 -0.166 RESID 125 (R): CA 56.252 56.252 55.247 1.005 RESID 125 (R): CB 30.858 30.858 30.649 0.209 RESID 125 (R): H 8.200 8.200 7.874 0.326 N HA C CA CB H RESID 60 (M): 0.127 -0.416 0.633 0.518 ----- 0.448 RESID 61 (A): -1.831 -0.335 -0.181 0.923 -0.986 0.057 RESID 62 (M): -1.045 0.156 -0.694 -0.307 ----- -0.025 RESID 63 (K): 5.322 0.463 -0.543 -1.756 2.058 0.144 RESID 64 (P): ----- 0.176 ----- -0.234 -0.697 ----- RESID 65 (P): ----- 0.071 0.187 0.611 0.276 ----- RESID 66 (G): -3.861 ----- -0.161 0.660 ----- -0.062 RESID 67 (A): -2.668 0.076 0.881 0.025 -0.259 0.532 RESID 68 (Q): -1.494 -0.001 0.350 0.492 -1.305 0.251 RESID 69 (G): -3.088 ----- -0.378 0.269 ----- -0.251 RESID 70 (S): -0.804 0.079 -0.182 0.337 0.539 0.674 RESID 71 (Q): 4.480 0.348 0.893 0.494 2.299 0.590 RESID 72 (S): 2.592 0.466 -1.042 -2.773 1.049 -0.383 RESID 73 (T): 0.057 0.001 -0.310 -0.969 0.073 -0.060 RESID 74 (Y): -2.096 -0.088 0.530 1.662 -0.104 -0.164 RESID 75 (T): -1.374 0.082 1.306 -0.394 -0.191 0.116 RESID 76 (D): 2.114 0.118 0.521 0.241 -0.845 0.350 RESID 77 (L): 1.415 0.007 0.100 -0.134 0.102 0.946 RESID 78 (L): 0.945 0.099 0.944 0.537 0.087 0.897 RESID 79 (S): 1.429 0.094 0.131 1.102 0.489 0.457 RESID 80 (V): -0.970 0.121 0.545 -0.049 0.774 0.283 RESID 81 (I): 2.340 0.090 -0.986 1.176 1.438 0.032 RESID 82 (E): -0.285 0.186 1.550 -0.300 -0.372 0.693 RESID 83 (E): 2.409 -0.095 0.310 1.662 0.013 0.369 RESID 84 (M): 0.504 -0.277 1.185 1.272 1.751 0.361 RESID 85 (G): -1.402 ----- 1.942 0.649 ----- 0.380 RESID 86 (K): 2.197 0.029 -1.115 0.194 0.381 0.085 RESID 87 (E): -5.720 0.894 1.153 -2.584 0.199 0.028 RESID 88 (I): 2.296 -0.245 -1.558 2.235 0.452 -0.155 RESID 89 (R): -0.676 0.144 1.084 -0.104 -0.907 1.311 RESID 90 (P): ----- 0.194 0.502 0.339 -0.951 ----- RESID 91 (T): 2.301 0.406 -0.248 -0.171 0.906 -0.084 RESID 92 (Y): 0.629 0.605 0.837 -1.719 0.901 0.170 RESID 93 (A): 1.076 -0.105 0.164 -0.526 -0.582 0.106 RESID 94 (G): 2.311 ----- 0.022 1.143 ----- 0.669 RESID 95 (S): -4.720 0.438 -0.224 -1.455 -0.406 0.341 RESID 96 (K): 6.485 0.066 -0.362 0.571 1.082 0.768 RESID 97 (S): -1.369 0.032 0.851 0.772 -0.557 0.061 RESID 98 (A): 2.710 -0.333 -1.654 0.675 1.282 -0.581 RESID 99 (M): 0.503 -0.328 0.521 1.762 ----- -0.063 RESID 100 (E): -2.020 0.002 1.336 -0.327 -0.291 -0.058 RESID 101 (R): 1.786 -0.158 1.780 2.349 0.510 0.203 RESID 102 (L): 3.963 -0.042 -0.012 1.373 -0.177 0.810 RESID 103 (K): 0.220 -0.100 0.684 0.738 0.642 0.592 RESID 104 (R): -2.316 -0.037 0.687 0.268 0.021 0.207 RESID 105 (G): 2.711 ----- -1.384 0.567 ----- 0.259 RESID 106 (I): -0.392 -0.187 -0.329 -0.294 -1.805 0.470 RESID 107 (I): -0.596 0.114 1.297 -0.533 0.869 -0.476 RESID 108 (H): 1.085 0.414 0.029 -2.219 -0.319 0.098 RESID 109 (A): -0.669 0.063 -0.309 0.333 -0.663 1.097 RESID 110 (R): -2.579 -0.283 -0.388 1.120 0.637 0.184 RESID 111 (A): -1.356 0.062 1.701 0.449 -0.341 0.120 RESID 112 (L): 0.468 ----- 0.690 0.315 1.156 0.518 RESID 113 (V): 0.876 -0.029 -0.091 1.617 0.432 0.540 RESID 114 (R): -0.833 -0.017 0.587 1.353 -1.245 0.138 RESID 115 (E): 1.883 0.074 -0.208 0.615 -0.224 -0.184 RESID 116 (C): -1.161 -0.291 0.893 2.259 -0.529 0.215 RESID 117 (L): 0.338 0.153 -0.018 -0.417 0.742 0.106 RESID 118 (A): 1.384 0.213 0.378 -0.229 0.008 0.524 RESID 119 (E): 0.536 0.162 -0.741 -0.203 0.533 -0.167 RESID 120 (T): -1.318 0.254 -0.184 -0.231 1.091 -0.386 RESID 121 (E): -0.018 0.217 -0.180 -0.617 0.694 0.459 RESID 122 (R): 3.551 0.148 0.217 0.472 0.675 0.387 RESID 123 (N): -0.057 0.025 0.732 1.720 -0.145 0.570 RESID 124 (A): -5.785 0.224 0.738 0.205 1.048 -0.655 RESID 125 (R): -5.096 -0.135 -0.166 1.005 0.209 0.326 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 63 Average Difference: -0.086 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 61 Average Difference: -0.071 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 66 Average Difference: -0.236 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 67 Average Difference: -0.280 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 59 Average Difference: -0.229 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 63 Average Difference: -0.241 +/- 0.391 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 5.277 -0.540 RESID 59 (H): C 174.845 174.845 173.578 1.267 RESID 59 (H): CA 56.432 56.432 55.019 1.413 RESID 59 (H): CB 30.554 30.554 31.153 -0.599 RESID 60 (M): N 121.666 121.666 121.182 0.484 RESID 60 (M): HA 4.462 4.462 4.624 -0.162 RESID 60 (M): C 175.495 175.495 176.014 -0.519 RESID 60 (M): CA 55.475 55.475 54.270 1.206 RESID 60 (M): H 8.324 8.324 8.784 -0.460 RESID 61 (A): N 125.934 125.934 127.626 -1.692 RESID 61 (A): HA 4.347 4.347 4.503 -0.156 RESID 61 (A): C 177.394 177.394 176.638 0.756 RESID 61 (A): CA 52.572 52.572 51.791 0.781 RESID 61 (A): CB 19.475 19.475 17.502 1.973 RESID 61 (A): H 8.438 8.438 8.655 -0.217 RESID 62 (M): N 120.125 120.125 122.393 -2.268 RESID 62 (M): HA 4.489 4.489 4.419 0.070 RESID 62 (M): C 175.850 175.850 175.542 0.308 RESID 62 (M): CA 55.350 55.350 54.822 0.528 RESID 62 (M): H 8.369 8.369 7.871 0.498 RESID 63 (K): N 124.280 124.280 128.087 -3.807 RESID 63 (K): HA 4.645 4.645 4.639 0.006 RESID 63 (K): C 173.722 173.722 174.189 -0.467 RESID 63 (K): CA 54.242 54.242 54.581 -0.339 RESID 63 (K): CB 32.640 32.640 33.279 -0.639 RESID 63 (K): H 8.390 8.390 8.054 0.336 RESID 64 (P): HA 4.743 4.743 4.615 0.128 RESID 64 (P): CA 61.556 61.556 62.021 -0.465 RESID 64 (P): CB 30.947 30.947 31.690 -0.743 RESID 65 (P): HA 4.463 4.463 4.304 0.159 RESID 65 (P): C 177.677 177.677 177.530 0.147 RESID 65 (P): CA 63.478 63.478 62.977 0.501 RESID 65 (P): CB 32.089 32.089 32.209 -0.120 RESID 66 (G): N 109.177 109.177 107.117 2.060 RESID 66 (G): C 173.968 173.968 174.131 -0.163 RESID 66 (G): CA 45.248 45.248 44.635 0.613 RESID 66 (G): H 8.501 8.501 7.997 0.504 RESID 67 (A): N 123.867 123.867 122.452 1.415 RESID 67 (A): HA 4.388 4.388 4.257 0.131 RESID 67 (A): C 177.984 177.984 177.446 0.538 RESID 67 (A): CA 52.558 52.558 52.122 0.436 RESID 67 (A): CB 19.392 19.392 18.706 0.686 RESID 67 (A): H 8.224 8.224 8.185 0.039 RESID 68 (Q): N 119.754 119.754 124.245 -4.491 RESID 68 (Q): HA 4.389 4.389 4.115 0.274 RESID 68 (Q): C 176.666 176.666 175.520 1.146 RESID 68 (Q): CA 56.258 56.258 56.247 0.011 RESID 68 (Q): CB 29.511 29.511 27.870 1.641 RESID 68 (Q): H 8.540 8.540 8.683 -0.143 RESID 69 (G): N 110.258 110.258 110.304 -0.046 RESID 69 (G): C 174.333 174.333 174.006 0.327 RESID 69 (G): CA 45.516 45.516 45.744 -0.228 RESID 69 (G): H 8.516 8.516 8.044 0.472 RESID 70 (S): N 116.141 116.141 115.562 0.579 RESID 70 (S): HA 4.504 4.504 4.234 0.270 RESID 70 (S): C 174.792 174.792 174.027 0.765 RESID 70 (S): CA 58.792 58.792 60.642 -1.850 RESID 70 (S): CB 64.011 64.011 62.404 1.607 RESID 70 (S): H 8.387 8.387 8.402 -0.015 RESID 71 (Q): N 122.245 122.245 122.581 -0.336 RESID 71 (Q): HA 4.404 4.404 4.618 -0.214 RESID 71 (Q): C 176.805 176.805 175.809 0.996 RESID 71 (Q): CA 57.233 57.233 54.664 2.569 RESID 71 (Q): CB 29.111 29.111 30.355 -1.244 RESID 71 (Q): H 8.639 8.639 8.141 0.498 RESID 72 (S): N 116.778 116.778 123.733 -6.955 RESID 72 (S): HA 4.536 4.536 4.267 0.269 RESID 72 (S): C 175.305 175.305 176.643 -1.338 RESID 72 (S): CA 59.356 59.356 61.932 -2.576 RESID 72 (S): CB 63.977 63.977 63.442 0.535 RESID 72 (S): H 8.516 8.516 8.759 -0.243 RESID 73 (T): N 119.063 119.063 115.000 4.063 RESID 73 (T): HA 4.045 4.045 4.369 -0.324 RESID 73 (T): C 176.016 176.016 175.535 0.481 RESID 73 (T): CA 65.705 65.705 64.748 0.957 RESID 73 (T): CB 68.743 68.743 68.876 -0.133 RESID 73 (T): H 8.305 8.305 8.034 0.271 RESID 74 (Y): N 118.707 118.707 120.014 -1.307 RESID 74 (Y): HA 4.274 4.274 4.468 -0.194 RESID 74 (Y): C 177.613 177.613 176.684 0.929 RESID 74 (Y): CA 61.104 61.104 59.536 1.568 RESID 74 (Y): CB 38.117 38.117 37.611 0.506 RESID 74 (Y): H 7.905 7.905 8.250 -0.345 RESID 75 (T): N 114.583 114.583 117.382 -2.799 RESID 75 (T): HA 3.992 3.992 3.924 0.068 RESID 75 (T): C 177.381 177.381 176.295 1.086 RESID 75 (T): CA 66.363 66.363 67.001 -0.638 RESID 75 (T): CB 68.324 68.324 68.133 0.190 RESID 75 (T): H 8.027 8.027 7.823 0.204 RESID 76 (D): N 124.495 124.495 122.621 1.874 RESID 76 (D): HA 4.497 4.497 4.318 0.179 RESID 76 (D): C 178.510 178.510 178.309 0.201 RESID 76 (D): CA 57.287 57.287 58.095 -0.808 RESID 76 (D): CB 40.229 40.229 40.464 -0.235 RESID 76 (D): H 8.293 8.293 7.817 0.476 RESID 77 (L): N 121.803 121.803 120.474 1.329 RESID 77 (L): HA 4.003 4.003 3.999 0.004 RESID 77 (L): C 177.976 177.976 177.648 0.328 RESID 77 (L): CA 58.024 58.024 57.763 0.261 RESID 77 (L): CB 41.922 41.922 41.731 0.191 RESID 77 (L): H 8.301 8.301 7.316 0.985 RESID 78 (L): N 119.070 119.070 119.169 -0.099 RESID 78 (L): HA 4.037 4.037 3.806 0.231 RESID 78 (L): C 179.095 179.095 178.662 0.433 RESID 78 (L): CA 58.646 58.646 57.993 0.653 RESID 78 (L): CB 41.317 41.317 41.286 0.031 RESID 78 (L): H 8.380 8.380 7.363 1.017 RESID 79 (S): N 114.297 114.297 114.730 -0.433 RESID 79 (S): HA 4.337 4.337 4.199 0.138 RESID 79 (S): C 176.729 176.729 176.714 0.015 RESID 79 (S): CA 62.031 62.031 61.475 0.556 RESID 79 (S): CB 62.761 62.761 62.687 0.075 RESID 79 (S): H 7.976 7.976 7.555 0.421 RESID 80 (V): N 122.776 122.776 122.640 0.136 RESID 80 (V): HA 3.861 3.861 3.701 0.160 RESID 80 (V): C 178.463 178.463 177.794 0.669 RESID 80 (V): CA 66.195 66.195 66.061 0.134 RESID 80 (V): CB 31.912 31.912 30.904 1.008 RESID 80 (V): H 8.126 8.126 8.137 -0.011 RESID 81 (I): N 121.312 121.312 119.697 1.615 RESID 81 (I): HA 3.795 3.795 3.700 0.096 RESID 81 (I): C 177.475 177.475 178.367 -0.892 RESID 81 (I): CA 65.125 65.125 64.397 0.728 RESID 81 (I): CB 37.730 37.730 36.350 1.380 RESID 81 (I): H 8.236 8.236 8.423 -0.187 RESID 82 (E): N 119.637 119.637 119.731 -0.094 RESID 82 (E): HA 4.159 4.159 3.980 0.179 RESID 82 (E): C 180.592 180.592 178.974 1.618 RESID 82 (E): CA 59.178 59.178 59.528 -0.349 RESID 82 (E): CB 29.267 29.267 29.536 -0.269 RESID 82 (E): H 8.326 8.326 7.721 0.605 RESID 83 (E): N 119.955 119.955 119.477 0.478 RESID 83 (E): HA 4.059 4.059 4.050 0.009 RESID 83 (E): C 179.428 179.428 179.561 -0.133 RESID 83 (E): CA 59.590 59.590 59.107 0.483 RESID 83 (E): CB 29.271 29.271 29.307 -0.036 RESID 83 (E): H 8.383 8.383 8.145 0.238 RESID 84 (M): N 118.367 118.367 118.567 -0.200 RESID 84 (M): HA 4.066 4.066 4.024 0.042 RESID 84 (M): C 179.303 179.303 178.581 0.722 RESID 84 (M): CA 60.047 60.047 59.217 0.830 RESID 84 (M): CB 34.431 34.431 32.468 1.963 RESID 84 (M): H 8.335 8.335 8.489 -0.154 RESID 85 (G): N 104.067 104.067 105.849 -1.782 RESID 85 (G): C 176.612 176.612 176.527 0.085 RESID 85 (G): CA 47.543 47.543 46.972 0.571 RESID 85 (G): H 8.219 8.219 8.160 0.059 RESID 86 (K): N 119.651 119.651 121.161 -1.510 RESID 86 (K): HA 4.273 4.273 4.095 0.178 RESID 86 (K): C 177.390 177.390 178.902 -1.512 RESID 86 (K): CA 58.481 58.481 59.050 -0.569 RESID 86 (K): CB 32.594 32.594 32.178 0.416 RESID 86 (K): H 7.585 7.585 7.760 -0.175 RESID 87 (E): N 114.250 114.250 119.635 -5.385 RESID 87 (E): HA 5.185 5.185 4.246 0.939 RESID 87 (E): C 179.381 179.381 178.290 1.091 RESID 87 (E): CA 54.803 54.803 57.587 -2.784 RESID 87 (E): CB 29.632 29.632 29.138 0.494 RESID 87 (E): H 7.710 7.710 7.638 0.072 RESID 88 (I): N 122.587 122.587 120.480 2.107 RESID 88 (I): HA 3.476 3.476 3.750 -0.274 RESID 88 (I): C 175.990 175.990 177.361 -1.371 RESID 88 (I): CA 67.511 67.511 64.961 2.550 RESID 88 (I): CB 37.958 37.958 37.609 0.349 RESID 88 (I): H 7.471 7.471 7.775 -0.304 RESID 89 (R): N 118.954 118.954 120.971 -2.017 RESID 89 (R): HA 4.369 4.369 4.236 0.133 RESID 89 (R): C 176.834 176.834 175.510 1.324 RESID 89 (R): CA 61.389 61.389 61.671 -0.282 RESID 89 (R): CB 26.898 26.898 28.420 -1.522 RESID 89 (R): H 8.983 8.983 7.664 1.319 RESID 90 (P): HA 4.537 4.537 4.348 0.189 RESID 90 (P): C 178.848 178.848 178.314 0.534 RESID 90 (P): CA 65.970 65.970 65.526 0.444 RESID 90 (P): CB 30.262 30.262 31.099 -0.837 RESID 91 (T): N 118.284 118.284 116.058 2.226 RESID 91 (T): HA 4.461 4.461 4.261 0.200 RESID 91 (T): C 176.982 176.982 177.293 -0.311 RESID 91 (T): CA 67.247 67.247 67.306 -0.059 RESID 91 (T): CB 69.454 69.454 68.580 0.874 RESID 91 (T): H 7.734 7.734 7.703 0.031 RESID 92 (Y): N 123.739 123.739 123.318 0.421 RESID 92 (Y): HA 4.844 4.844 4.245 0.599 RESID 92 (Y): C 177.320 177.320 175.939 1.381 RESID 92 (Y): CA 58.808 58.808 60.575 -1.766 RESID 92 (Y): CB 39.201 39.201 38.300 0.901 RESID 92 (Y): H 8.420 8.420 8.258 0.162 RESID 93 (A): N 120.159 120.159 117.979 2.180 RESID 93 (A): HA 4.171 4.171 4.208 -0.037 RESID 93 (A): C 177.685 177.685 177.942 -0.257 RESID 93 (A): CA 51.979 51.979 52.350 -0.371 RESID 93 (A): CB 18.511 18.511 19.296 -0.785 RESID 93 (A): H 7.929 7.929 7.564 0.365 RESID 94 (G): N 108.770 108.770 106.266 2.504 RESID 94 (G): C 174.896 174.896 175.087 -0.191 RESID 94 (G): CA 45.882 45.882 44.886 0.996 RESID 94 (G): H 8.311 8.311 7.602 0.709 RESID 95 (S): N 115.316 115.316 120.321 -5.005 RESID 95 (S): HA 4.774 4.774 4.463 0.311 RESID 95 (S): C 175.089 175.089 175.247 -0.158 RESID 95 (S): CA 57.083 57.083 57.773 -0.690 RESID 95 (S): CB 62.543 62.543 62.535 0.008 RESID 95 (S): H 8.363 8.363 7.954 0.409 RESID 96 (K): N 134.180 134.180 128.538 5.642 RESID 96 (K): HA 3.984 3.984 3.917 0.067 RESID 96 (K): C 178.195 178.195 178.381 -0.186 RESID 96 (K): CA 59.897 59.897 59.063 0.834 RESID 96 (K): CB 32.947 32.947 31.728 1.219 RESID 96 (K): H 9.099 9.099 8.213 0.886 RESID 97 (S): N 113.650 113.650 115.030 -1.380 RESID 97 (S): HA 4.230 4.230 4.229 0.001 RESID 97 (S): C 177.304 177.304 176.107 1.197 RESID 97 (S): CA 61.152 61.152 61.227 -0.075 RESID 97 (S): CB 62.101 62.101 62.516 -0.415 RESID 97 (S): H 8.383 8.383 8.386 -0.003 RESID 98 (A): N 126.790 126.790 124.535 2.255 RESID 98 (A): HA 4.027 4.027 4.100 -0.073 RESID 98 (A): C 178.317 178.317 179.804 -1.487 RESID 98 (A): CA 55.307 55.307 54.776 0.531 RESID 98 (A): CB 19.758 19.758 18.343 1.415 RESID 98 (A): H 7.771 7.771 7.616 0.155 RESID 99 (M): N 119.910 119.910 119.361 0.549 RESID 99 (M): HA 3.944 3.944 4.106 -0.162 RESID 99 (M): C 178.584 178.584 178.016 0.568 RESID 99 (M): CA 59.584 59.584 58.937 0.647 RESID 99 (M): H 7.856 7.856 7.886 -0.030 RESID 100 (E): N 118.105 118.105 120.055 -1.950 RESID 100 (E): HA 3.983 3.983 3.956 0.027 RESID 100 (E): C 180.292 180.292 178.899 1.393 RESID 100 (E): CA 59.434 59.434 59.930 -0.496 RESID 100 (E): CB 29.248 29.248 29.421 -0.173 RESID 100 (E): H 8.255 8.255 8.119 0.136 RESID 101 (R): N 120.780 120.780 118.358 2.422 RESID 101 (R): HA 4.033 4.033 4.176 -0.143 RESID 101 (R): C 180.619 180.619 179.212 1.407 RESID 101 (R): CA 60.797 60.797 57.729 3.068 RESID 101 (R): CB 30.805 30.805 29.765 1.040 RESID 101 (R): H 7.973 7.973 7.680 0.293 RESID 102 (L): N 125.866 125.866 122.777 3.089 RESID 102 (L): HA 4.143 4.143 4.156 -0.013 RESID 102 (L): C 178.209 178.209 178.123 0.086 RESID 102 (L): CA 59.192 59.192 57.582 1.610 RESID 102 (L): CB 41.820 41.820 41.697 0.123 RESID 102 (L): H 8.781 8.781 8.233 0.548 RESID 103 (K): N 118.426 118.426 119.362 -0.936 RESID 103 (K): HA 3.848 3.848 3.902 -0.054 RESID 103 (K): C 179.666 179.666 179.132 0.534 RESID 103 (K): CA 60.600 60.600 60.434 0.166 RESID 103 (K): CB 32.731 32.731 32.206 0.524 RESID 103 (K): H 8.573 8.573 8.224 0.349 RESID 104 (R): N 117.936 117.936 118.755 -0.819 RESID 104 (R): HA 4.050 4.050 4.027 0.023 RESID 104 (R): C 179.190 179.190 178.863 0.327 RESID 104 (R): CA 59.536 59.536 59.321 0.215 RESID 104 (R): CB 30.050 30.050 29.960 0.090 RESID 104 (R): H 8.154 8.154 8.185 -0.031 RESID 105 (G): N 110.339 110.339 108.419 1.920 RESID 105 (G): C 174.974 174.974 176.126 -1.152 RESID 105 (G): CA 47.706 47.706 47.017 0.689 RESID 105 (G): H 8.265 8.265 7.899 0.366 RESID 106 (I): N 122.669 122.669 123.394 -0.725 RESID 106 (I): HA 3.721 3.721 3.815 -0.094 RESID 106 (I): C 177.749 177.749 178.246 -0.497 RESID 106 (I): CA 63.111 63.111 64.147 -1.036 RESID 106 (I): CB 36.286 36.286 37.986 -1.700 RESID 106 (I): H 8.028 8.028 7.605 0.423 RESID 107 (I): N 119.626 119.626 119.343 0.283 RESID 107 (I): HA 3.652 3.652 3.520 0.132 RESID 107 (I): C 179.292 179.292 178.147 1.145 RESID 107 (I): CA 65.307 65.307 65.873 -0.566 RESID 107 (I): CB 38.409 38.409 37.546 0.863 RESID 107 (I): H 7.481 7.481 7.887 -0.406 RESID 108 (H): N 120.644 120.644 119.214 1.430 RESID 108 (H): HA 4.702 4.702 4.260 0.442 RESID 108 (H): C 177.121 177.121 177.089 0.032 RESID 108 (H): CA 57.564 57.564 59.369 -1.805 RESID 108 (H): CB 30.444 30.444 30.750 -0.306 RESID 108 (H): H 8.396 8.396 7.922 0.474 RESID 109 (A): N 121.460 121.460 122.438 -0.978 RESID 109 (A): HA 3.908 3.908 3.778 0.130 RESID 109 (A): C 178.810 178.810 179.091 -0.281 RESID 109 (A): CA 55.575 55.575 55.289 0.286 RESID 109 (A): CB 17.599 17.599 18.258 -0.659 RESID 109 (A): H 9.416 9.416 8.418 0.998 RESID 110 (R): N 116.845 116.845 118.896 -2.051 RESID 110 (R): HA 3.733 3.733 4.069 -0.336 RESID 110 (R): C 177.800 177.800 178.250 -0.450 RESID 110 (R): CA 60.431 60.431 58.969 1.462 RESID 110 (R): CB 30.890 30.890 30.256 0.634 RESID 110 (R): H 8.579 8.579 8.285 0.294 RESID 111 (A): N 120.689 120.689 122.838 -2.149 RESID 111 (A): HA 4.160 4.160 4.138 0.022 RESID 111 (A): C 181.315 181.315 179.613 1.702 RESID 111 (A): CA 55.413 55.413 54.916 0.497 RESID 111 (A): CB 18.066 18.066 18.183 -0.117 RESID 111 (A): H 7.808 7.808 7.476 0.332 RESID 112 (L): N 119.511 119.511 118.822 0.689 RESID 112 (L): C 179.788 179.788 179.440 0.348 RESID 112 (L): CA 57.997 57.997 57.582 0.415 RESID 112 (L): CB 42.873 42.873 41.664 1.209 RESID 112 (L): H 8.308 8.308 7.552 0.756 RESID 113 (V): N 119.879 119.879 118.361 1.518 RESID 113 (V): HA 3.554 3.554 3.545 0.009 RESID 113 (V): C 178.238 178.238 177.667 0.571 RESID 113 (V): CA 67.641 67.641 67.012 0.629 RESID 113 (V): CB 31.376 31.376 31.317 0.059 RESID 113 (V): H 8.502 8.502 7.906 0.596 RESID 114 (R): N 118.928 118.928 119.466 -0.538 RESID 114 (R): HA 3.989 3.989 3.942 0.047 RESID 114 (R): C 179.368 179.368 178.654 0.714 RESID 114 (R): CA 60.207 60.207 59.519 0.688 RESID 114 (R): CB 28.572 28.572 30.073 -1.501 RESID 114 (R): H 8.335 8.335 7.660 0.675 RESID 115 (E): N 120.444 120.444 118.346 2.098 RESID 115 (E): HA 4.208 4.208 4.107 0.101 RESID 115 (E): C 178.931 178.931 179.030 -0.099 RESID 115 (E): CA 59.283 59.283 59.026 0.257 RESID 115 (E): CB 29.101 29.101 29.311 -0.210 RESID 115 (E): H 7.971 7.971 8.220 -0.249 RESID 116 (C): N 118.789 118.789 119.715 -0.926 RESID 116 (C): HA 4.107 4.107 4.176 -0.069 RESID 116 (C): C 177.264 177.264 176.633 0.631 RESID 116 (C): CA 62.959 62.959 61.173 1.786 RESID 116 (C): CB 26.607 26.607 26.491 0.116 RESID 116 (C): H 7.989 7.989 7.810 0.179 RESID 117 (L): N 120.670 120.670 120.546 0.124 RESID 117 (L): HA 3.948 3.948 3.732 0.216 RESID 117 (L): C 178.291 178.291 178.232 0.059 RESID 117 (L): CA 57.269 57.269 57.819 -0.550 RESID 117 (L): CB 42.233 42.233 41.542 0.691 RESID 117 (L): H 8.028 8.028 7.946 0.082 RESID 118 (A): N 122.520 122.520 120.509 2.011 RESID 118 (A): HA 4.204 4.204 4.121 0.083 RESID 118 (A): C 179.805 179.805 179.323 0.482 RESID 118 (A): CA 54.409 54.409 54.793 -0.384 RESID 118 (A): CB 18.370 18.370 18.430 -0.060 RESID 118 (A): H 8.000 8.000 7.673 0.327 RESID 119 (E): N 118.901 118.901 115.897 3.004 RESID 119 (E): HA 4.184 4.184 4.174 0.010 RESID 119 (E): C 178.082 178.082 178.703 -0.621 RESID 119 (E): CA 58.452 58.452 58.382 0.070 RESID 119 (E): CB 29.666 29.666 29.253 0.413 RESID 119 (E): H 8.094 8.094 7.826 0.268 RESID 120 (T): N 113.828 113.828 116.734 -2.906 RESID 120 (T): HA 4.251 4.251 4.002 0.249 RESID 120 (T): C 176.051 176.051 175.521 0.530 RESID 120 (T): CA 64.664 64.664 66.043 -1.379 RESID 120 (T): CB 69.543 69.543 68.483 1.060 RESID 120 (T): H 7.976 7.976 7.983 -0.007 RESID 121 (E): N 121.927 121.927 118.794 3.133 RESID 121 (E): HA 4.244 4.244 4.034 0.210 RESID 121 (E): C 177.730 177.730 177.778 -0.048 RESID 121 (E): CA 57.924 57.924 58.404 -0.480 RESID 121 (E): CB 29.902 29.902 29.738 0.164 RESID 121 (E): H 8.073 8.073 7.800 0.273 RESID 122 (R): N 120.226 120.226 116.175 4.051 RESID 122 (R): HA 4.254 4.254 4.201 0.053 RESID 122 (R): C 177.289 177.289 176.802 0.487 RESID 122 (R): CA 57.711 57.711 57.103 0.608 RESID 122 (R): CB 30.822 30.822 30.433 0.390 RESID 122 (R): H 8.081 8.081 7.325 0.756 RESID 123 (N): N 118.062 118.062 118.583 -0.521 RESID 123 (N): HA 4.742 4.742 4.653 0.089 RESID 123 (N): C 175.035 175.035 174.288 0.747 RESID 123 (N): CA 53.720 53.720 52.862 0.858 RESID 123 (N): CB 39.042 39.042 38.659 0.383 RESID 123 (N): H 8.229 8.229 7.559 0.670 RESID 124 (A): N 123.469 123.469 127.290 -3.821 RESID 124 (A): HA 4.392 4.392 4.449 -0.057 RESID 124 (A): C 177.587 177.587 177.276 0.311 RESID 124 (A): CA 52.779 52.779 51.316 1.463 RESID 124 (A): CB 19.365 19.365 20.618 -1.253 RESID 124 (A): H 7.989 7.989 8.271 -0.282 RESID 125 (R): N 120.186 120.186 123.132 -2.946 RESID 125 (R): HA 4.486 4.486 4.266 0.220 RESID 125 (R): C 175.804 175.804 175.866 -0.062 RESID 125 (R): CA 56.252 56.252 56.237 0.015 RESID 125 (R): CB 30.858 30.858 28.941 1.917 RESID 125 (R): H 8.200 8.200 8.669 -0.469 N HA C CA CB H RESID 60 (M): 0.484 -0.162 -0.519 1.206 ----- -0.460 RESID 61 (A): -1.692 -0.156 0.756 0.781 1.973 -0.217 RESID 62 (M): -2.268 0.070 0.308 0.528 ----- 0.498 RESID 63 (K): -3.807 0.006 -0.467 -0.339 -0.639 0.336 RESID 64 (P): ----- 0.128 ----- -0.465 -0.743 ----- RESID 65 (P): ----- 0.159 0.147 0.501 -0.120 ----- RESID 66 (G): 2.060 ----- -0.163 0.613 ----- 0.504 RESID 67 (A): 1.415 0.131 0.538 0.436 0.686 0.039 RESID 68 (Q): -4.491 0.274 1.146 0.011 1.641 -0.143 RESID 69 (G): -0.046 ----- 0.327 -0.228 ----- 0.472 RESID 70 (S): 0.579 0.270 0.765 -1.850 1.607 -0.015 RESID 71 (Q): -0.336 -0.214 0.996 2.569 -1.244 0.498 RESID 72 (S): -6.955 0.269 -1.338 -2.576 0.535 -0.243 RESID 73 (T): 4.063 -0.324 0.481 0.957 -0.133 0.271 RESID 74 (Y): -1.307 -0.194 0.929 1.568 0.506 -0.345 RESID 75 (T): -2.799 0.068 1.086 -0.638 0.190 0.204 RESID 76 (D): 1.874 0.179 0.201 -0.808 -0.235 0.476 RESID 77 (L): 1.329 0.004 0.328 0.261 0.191 0.985 RESID 78 (L): -0.099 0.231 0.433 0.653 0.031 1.017 RESID 79 (S): -0.433 0.138 0.015 0.556 0.075 0.421 RESID 80 (V): 0.136 0.160 0.669 0.134 1.008 -0.011 RESID 81 (I): 1.615 0.096 -0.892 0.728 1.380 -0.187 RESID 82 (E): -0.094 0.179 1.618 -0.349 -0.269 0.605 RESID 83 (E): 0.478 0.009 -0.133 0.483 -0.036 0.238 RESID 84 (M): -0.200 0.042 0.722 0.830 1.963 -0.154 RESID 85 (G): -1.782 ----- 0.085 0.571 ----- 0.059 RESID 86 (K): -1.510 0.178 -1.512 -0.569 0.416 -0.175 RESID 87 (E): -5.385 0.939 1.091 -2.784 0.494 0.072 RESID 88 (I): 2.107 -0.274 -1.371 2.550 0.349 -0.304 RESID 89 (R): -2.017 0.133 1.324 -0.282 -1.522 1.319 RESID 90 (P): ----- 0.189 0.534 0.444 -0.837 ----- RESID 91 (T): 2.226 0.200 -0.311 -0.059 0.874 0.031 RESID 92 (Y): 0.421 0.599 1.381 -1.766 0.901 0.162 RESID 93 (A): 2.180 -0.037 -0.257 -0.371 -0.785 0.365 RESID 94 (G): 2.504 ----- -0.191 0.996 ----- 0.709 RESID 95 (S): -5.005 0.311 -0.158 -0.690 0.008 0.409 RESID 96 (K): 5.642 0.067 -0.186 0.834 1.219 0.886 RESID 97 (S): -1.380 0.001 1.197 -0.075 -0.415 -0.003 RESID 98 (A): 2.255 -0.073 -1.487 0.531 1.415 0.155 RESID 99 (M): 0.549 -0.162 0.568 0.647 ----- -0.030 RESID 100 (E): -1.950 0.027 1.393 -0.496 -0.173 0.136 RESID 101 (R): 2.422 -0.143 1.407 3.068 1.040 0.293 RESID 102 (L): 3.089 -0.013 0.086 1.610 0.123 0.548 RESID 103 (K): -0.936 -0.054 0.534 0.166 0.524 0.349 RESID 104 (R): -0.819 0.023 0.327 0.215 0.090 -0.031 RESID 105 (G): 1.920 ----- -1.152 0.689 ----- 0.366 RESID 106 (I): -0.725 -0.094 -0.497 -1.036 -1.700 0.423 RESID 107 (I): 0.283 0.132 1.145 -0.566 0.863 -0.406 RESID 108 (H): 1.430 0.442 0.032 -1.805 -0.306 0.474 RESID 109 (A): -0.978 0.130 -0.281 0.286 -0.659 0.998 RESID 110 (R): -2.051 -0.336 -0.450 1.462 0.634 0.294 RESID 111 (A): -2.149 0.022 1.702 0.497 -0.117 0.332 RESID 112 (L): 0.689 ----- 0.348 0.415 1.209 0.756 RESID 113 (V): 1.518 0.009 0.571 0.629 0.059 0.596 RESID 114 (R): -0.538 0.047 0.714 0.688 -1.501 0.675 RESID 115 (E): 2.098 0.101 -0.099 0.257 -0.210 -0.249 RESID 116 (C): -0.926 -0.069 0.631 1.786 0.116 0.179 RESID 117 (L): 0.124 0.216 0.059 -0.550 0.691 0.082 RESID 118 (A): 2.011 0.083 0.482 -0.384 -0.060 0.327 RESID 119 (E): 3.004 0.010 -0.621 0.070 0.413 0.268 RESID 120 (T): -2.906 0.249 0.530 -1.379 1.060 -0.007 RESID 121 (E): 3.133 0.210 -0.048 -0.480 0.164 0.273 RESID 122 (R): 4.051 0.053 0.487 0.608 0.390 0.756 RESID 123 (N): -0.521 0.089 0.747 0.858 0.383 0.670 RESID 124 (A): -3.821 -0.057 0.311 1.463 -1.253 -0.282 RESID 125 (R): -2.946 0.220 -0.062 0.015 1.917 -0.469 DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 63 Average Difference: 0.082 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 61 Average Difference: -0.069 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 66 Average Difference: -0.276 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 67 Average Difference: -0.224 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 59 Average Difference: -0.230 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 63 Average Difference: -0.251 +/- 0.393 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.680 0.057 RESID 59 (H): C 174.845 174.845 174.357 0.488 RESID 59 (H): CA 56.432 56.432 56.275 0.157 RESID 59 (H): CB 30.554 30.554 29.895 0.659 RESID 60 (M): N 121.666 121.666 126.264 -4.598 RESID 60 (M): HA 4.462 4.462 4.627 -0.165 RESID 60 (M): C 175.495 175.495 174.221 1.274 RESID 60 (M): CA 55.475 55.475 55.371 0.104 RESID 60 (M): H 8.324 8.324 8.281 0.043 RESID 61 (A): N 125.934 125.934 128.000 -2.066 RESID 61 (A): HA 4.347 4.347 4.623 -0.276 RESID 61 (A): C 177.394 177.394 176.279 1.115 RESID 61 (A): CA 52.572 52.572 51.828 0.744 RESID 61 (A): CB 19.475 19.475 20.238 -0.763 RESID 61 (A): H 8.438 8.438 8.292 0.146 RESID 62 (M): N 120.125 120.125 119.991 0.134 RESID 62 (M): HA 4.489 4.489 4.445 0.044 RESID 62 (M): C 175.850 175.850 176.320 -0.470 RESID 62 (M): CA 55.350 55.350 55.467 -0.117 RESID 62 (M): H 8.369 8.369 8.367 0.002 RESID 63 (K): N 124.280 124.280 121.216 3.064 RESID 63 (K): HA 4.645 4.645 4.262 0.383 RESID 63 (K): C 173.722 173.722 174.161 -0.439 RESID 63 (K): CA 54.242 54.242 55.954 -1.712 RESID 63 (K): CB 32.640 32.640 31.487 1.153 RESID 63 (K): H 8.390 8.390 7.953 0.437 RESID 64 (P): HA 4.743 4.743 4.571 0.172 RESID 64 (P): CA 61.556 61.556 61.849 -0.293 RESID 64 (P): CB 30.947 30.947 31.746 -0.799 RESID 65 (P): HA 4.463 4.463 4.301 0.162 RESID 65 (P): C 177.677 177.677 176.952 0.725 RESID 65 (P): CA 63.478 63.478 63.154 0.325 RESID 65 (P): CB 32.089 32.089 31.188 0.901 RESID 66 (G): N 109.177 109.177 110.822 -1.645 RESID 66 (G): C 173.968 173.968 174.534 -0.566 RESID 66 (G): CA 45.248 45.248 44.569 0.679 RESID 66 (G): H 8.501 8.501 7.843 0.658 RESID 67 (A): N 123.867 123.867 120.456 3.411 RESID 67 (A): HA 4.388 4.388 4.083 0.305 RESID 67 (A): C 177.984 177.984 177.338 0.646 RESID 67 (A): CA 52.558 52.558 52.991 -0.433 RESID 67 (A): CB 19.392 19.392 17.869 1.524 RESID 67 (A): H 8.224 8.224 8.276 -0.052 RESID 68 (Q): N 119.754 119.754 119.881 -0.127 RESID 68 (Q): HA 4.389 4.389 4.237 0.152 RESID 68 (Q): C 176.666 176.666 175.863 0.803 RESID 68 (Q): CA 56.258 56.258 55.918 0.340 RESID 68 (Q): CB 29.511 29.511 28.175 1.336 RESID 68 (Q): H 8.540 8.540 8.234 0.306 RESID 69 (G): N 110.258 110.258 114.153 -3.895 RESID 69 (G): C 174.333 174.333 172.734 1.599 RESID 69 (G): CA 45.516 45.516 44.806 0.710 RESID 69 (G): H 8.516 8.516 8.063 0.453 RESID 70 (S): N 116.141 116.141 113.738 2.403 RESID 70 (S): HA 4.504 4.504 4.550 -0.046 RESID 70 (S): C 174.792 174.792 175.388 -0.596 RESID 70 (S): CA 58.792 58.792 57.473 1.319 RESID 70 (S): CB 64.011 64.011 64.106 -0.094 RESID 70 (S): H 8.387 8.387 8.119 0.268 RESID 71 (Q): N 122.245 122.245 121.465 0.780 RESID 71 (Q): HA 4.404 4.404 4.120 0.284 RESID 71 (Q): C 176.805 176.805 177.010 -0.205 RESID 71 (Q): CA 57.233 57.233 58.377 -1.144 RESID 71 (Q): CB 29.111 29.111 28.252 0.859 RESID 71 (Q): H 8.639 8.639 8.794 -0.155 RESID 72 (S): N 116.778 116.778 113.458 3.320 RESID 72 (S): HA 4.536 4.536 4.194 0.342 RESID 72 (S): C 175.305 175.305 176.344 -1.039 RESID 72 (S): CA 59.356 59.356 60.181 -0.825 RESID 72 (S): CB 63.977 63.977 62.404 1.573 RESID 72 (S): H 8.516 8.516 8.118 0.398 RESID 73 (T): N 119.063 119.063 117.053 2.010 RESID 73 (T): HA 4.045 4.045 4.142 -0.097 RESID 73 (T): C 176.016 176.016 175.454 0.562 RESID 73 (T): CA 65.705 65.705 65.004 0.701 RESID 73 (T): CB 68.743 68.743 69.083 -0.340 RESID 73 (T): H 8.305 8.305 7.559 0.746 RESID 74 (Y): N 118.707 118.707 119.638 -0.931 RESID 74 (Y): HA 4.274 4.274 4.521 -0.247 RESID 74 (Y): C 177.613 177.613 177.247 0.366 RESID 74 (Y): CA 61.104 61.104 59.766 1.338 RESID 74 (Y): CB 38.117 38.117 39.125 -1.008 RESID 74 (Y): H 7.905 7.905 7.877 0.028 RESID 75 (T): N 114.583 114.583 116.673 -2.090 RESID 75 (T): HA 3.992 3.992 3.827 0.165 RESID 75 (T): C 177.381 177.381 175.919 1.462 RESID 75 (T): CA 66.363 66.363 66.440 -0.077 RESID 75 (T): CB 68.324 68.324 67.829 0.495 RESID 75 (T): H 8.027 8.027 7.931 0.096 RESID 76 (D): N 124.495 124.495 122.319 2.176 RESID 76 (D): HA 4.497 4.497 4.321 0.176 RESID 76 (D): C 178.510 178.510 178.012 0.498 RESID 76 (D): CA 57.287 57.287 57.868 -0.581 RESID 76 (D): CB 40.229 40.229 40.357 -0.128 RESID 76 (D): H 8.293 8.293 7.978 0.315 RESID 77 (L): N 121.803 121.803 120.693 1.110 RESID 77 (L): HA 4.003 4.003 3.962 0.041 RESID 77 (L): C 177.976 177.976 177.498 0.478 RESID 77 (L): CA 58.024 58.024 57.612 0.411 RESID 77 (L): CB 41.922 41.922 41.575 0.347 RESID 77 (L): H 8.301 8.301 7.413 0.888 RESID 78 (L): N 119.070 119.070 119.214 -0.144 RESID 78 (L): HA 4.037 4.037 3.814 0.223 RESID 78 (L): C 179.095 179.095 178.167 0.928 RESID 78 (L): CA 58.646 58.646 58.201 0.445 RESID 78 (L): CB 41.317 41.317 41.321 -0.004 RESID 78 (L): H 8.380 8.380 7.475 0.905 RESID 79 (S): N 114.297 114.297 114.849 -0.552 RESID 79 (S): HA 4.337 4.337 4.170 0.167 RESID 79 (S): C 176.729 176.729 176.750 -0.021 RESID 79 (S): CA 62.031 62.031 61.734 0.297 RESID 79 (S): CB 62.761 62.761 62.501 0.260 RESID 79 (S): H 7.976 7.976 7.497 0.479 RESID 80 (V): N 122.776 122.776 122.303 0.473 RESID 80 (V): HA 3.861 3.861 3.701 0.160 RESID 80 (V): C 178.463 178.463 177.771 0.692 RESID 80 (V): CA 66.195 66.195 66.718 -0.523 RESID 80 (V): CB 31.912 31.912 31.426 0.486 RESID 80 (V): H 8.126 8.126 7.713 0.413 RESID 81 (I): N 121.312 121.312 119.926 1.386 RESID 81 (I): HA 3.795 3.795 3.648 0.147 RESID 81 (I): C 177.475 177.475 178.382 -0.907 RESID 81 (I): CA 65.125 65.125 64.302 0.823 RESID 81 (I): CB 37.730 37.730 36.166 1.564 RESID 81 (I): H 8.236 8.236 8.214 0.022 RESID 82 (E): N 119.637 119.637 118.917 0.720 RESID 82 (E): HA 4.159 4.159 4.053 0.106 RESID 82 (E): C 180.592 180.592 179.937 0.655 RESID 82 (E): CA 59.178 59.178 59.210 -0.032 RESID 82 (E): CB 29.267 29.267 29.082 0.185 RESID 82 (E): H 8.326 8.326 7.787 0.539 RESID 83 (E): N 119.955 119.955 120.147 -0.192 RESID 83 (E): HA 4.059 4.059 4.153 -0.094 RESID 83 (E): C 179.428 179.428 179.026 0.402 RESID 83 (E): CA 59.590 59.590 58.551 1.039 RESID 83 (E): CB 29.271 29.271 29.375 -0.104 RESID 83 (E): H 8.383 8.383 8.222 0.161 RESID 84 (M): N 118.367 118.367 118.642 -0.275 RESID 84 (M): HA 4.066 4.066 4.380 -0.314 RESID 84 (M): C 179.303 179.303 178.923 0.380 RESID 84 (M): CA 60.047 60.047 59.069 0.978 RESID 84 (M): CB 34.431 34.431 32.784 1.647 RESID 84 (M): H 8.335 8.335 8.413 -0.078 RESID 85 (G): N 104.067 104.067 103.918 0.149 RESID 85 (G): C 176.612 176.612 174.928 1.684 RESID 85 (G): CA 47.543 47.543 46.375 1.168 RESID 85 (G): H 8.219 8.219 8.031 0.188 RESID 86 (K): N 119.651 119.651 118.936 0.715 RESID 86 (K): HA 4.273 4.273 4.399 -0.126 RESID 86 (K): C 177.390 177.390 178.347 -0.957 RESID 86 (K): CA 58.481 58.481 58.224 0.257 RESID 86 (K): CB 32.594 32.594 32.974 -0.380 RESID 86 (K): H 7.585 7.585 7.455 0.130 RESID 87 (E): N 114.250 114.250 120.380 -6.130 RESID 87 (E): HA 5.185 5.185 4.182 1.003 RESID 87 (E): C 179.381 179.381 178.297 1.084 RESID 87 (E): CA 54.803 54.803 58.023 -3.220 RESID 87 (E): CB 29.632 29.632 29.368 0.264 RESID 87 (E): H 7.710 7.710 7.637 0.073 RESID 88 (I): N 122.587 122.587 120.420 2.167 RESID 88 (I): HA 3.476 3.476 3.706 -0.230 RESID 88 (I): C 175.990 175.990 177.505 -1.515 RESID 88 (I): CA 67.511 67.511 65.266 2.245 RESID 88 (I): CB 37.958 37.958 37.592 0.367 RESID 88 (I): H 7.471 7.471 7.797 -0.326 RESID 89 (R): N 118.954 118.954 120.479 -1.525 RESID 89 (R): HA 4.369 4.369 4.252 0.117 RESID 89 (R): C 176.834 176.834 175.602 1.232 RESID 89 (R): CA 61.389 61.389 61.699 -0.310 RESID 89 (R): CB 26.898 26.898 28.524 -1.626 RESID 89 (R): H 8.983 8.983 7.641 1.342 RESID 90 (P): HA 4.537 4.537 4.375 0.162 RESID 90 (P): C 178.848 178.848 178.380 0.468 RESID 90 (P): CA 65.970 65.970 65.635 0.335 RESID 90 (P): CB 30.262 30.262 31.301 -1.039 RESID 91 (T): N 118.284 118.284 116.569 1.715 RESID 91 (T): HA 4.461 4.461 4.261 0.200 RESID 91 (T): C 176.982 176.982 177.053 -0.071 RESID 91 (T): CA 67.247 67.247 67.329 -0.082 RESID 91 (T): CB 69.454 69.454 68.623 0.831 RESID 91 (T): H 7.734 7.734 7.740 -0.006 RESID 92 (Y): N 123.739 123.739 122.729 1.010 RESID 92 (Y): HA 4.844 4.844 4.233 0.611 RESID 92 (Y): C 177.320 177.320 175.850 1.470 RESID 92 (Y): CA 58.808 58.808 60.518 -1.710 RESID 92 (Y): CB 39.201 39.201 38.419 0.782 RESID 92 (Y): H 8.420 8.420 8.256 0.164 RESID 93 (A): N 120.159 120.159 118.153 2.006 RESID 93 (A): HA 4.171 4.171 4.286 -0.115 RESID 93 (A): C 177.685 177.685 177.797 -0.112 RESID 93 (A): CA 51.979 51.979 52.052 -0.073 RESID 93 (A): CB 18.511 18.511 19.078 -0.567 RESID 93 (A): H 7.929 7.929 7.489 0.440 RESID 94 (G): N 108.770 108.770 106.565 2.205 RESID 94 (G): C 174.896 174.896 174.867 0.029 RESID 94 (G): CA 45.882 45.882 45.080 0.802 RESID 94 (G): H 8.311 8.311 7.712 0.599 RESID 95 (S): N 115.316 115.316 119.372 -4.056 RESID 95 (S): HA 4.774 4.774 4.563 0.211 RESID 95 (S): C 175.089 175.089 175.040 0.049 RESID 95 (S): CA 57.083 57.083 57.675 -0.592 RESID 95 (S): CB 62.543 62.543 62.679 -0.136 RESID 95 (S): H 8.363 8.363 7.899 0.464 RESID 96 (K): N 134.180 134.180 128.315 5.865 RESID 96 (K): HA 3.984 3.984 3.947 0.037 RESID 96 (K): C 178.195 178.195 178.610 -0.415 RESID 96 (K): CA 59.897 59.897 59.511 0.385 RESID 96 (K): CB 32.947 32.947 31.647 1.300 RESID 96 (K): H 9.099 9.099 8.277 0.822 RESID 97 (S): N 113.650 113.650 115.035 -1.385 RESID 97 (S): HA 4.230 4.230 4.159 0.071 RESID 97 (S): C 177.304 177.304 176.093 1.211 RESID 97 (S): CA 61.152 61.152 61.137 0.015 RESID 97 (S): CB 62.101 62.101 62.725 -0.624 RESID 97 (S): H 8.383 8.383 8.402 -0.019 RESID 98 (A): N 126.790 126.790 123.429 3.361 RESID 98 (A): HA 4.027 4.027 4.016 0.011 RESID 98 (A): C 178.317 178.317 179.271 -0.954 RESID 98 (A): CA 55.307 55.307 54.744 0.563 RESID 98 (A): CB 19.758 19.758 18.297 1.461 RESID 98 (A): H 7.771 7.771 8.179 -0.408 RESID 99 (M): N 119.910 119.910 119.879 0.031 RESID 99 (M): HA 3.944 3.944 4.088 -0.144 RESID 99 (M): C 178.584 178.584 178.008 0.576 RESID 99 (M): CA 59.584 59.584 59.001 0.583 RESID 99 (M): H 7.856 7.856 7.857 -0.001 RESID 100 (E): N 118.105 118.105 119.499 -1.394 RESID 100 (E): HA 3.983 3.983 3.911 0.072 RESID 100 (E): C 180.292 180.292 178.883 1.409 RESID 100 (E): CA 59.434 59.434 59.840 -0.406 RESID 100 (E): CB 29.248 29.248 29.505 -0.257 RESID 100 (E): H 8.255 8.255 8.005 0.250 RESID 101 (R): N 120.780 120.780 119.405 1.375 RESID 101 (R): HA 4.033 4.033 4.069 -0.036 RESID 101 (R): C 180.619 180.619 178.977 1.642 RESID 101 (R): CA 60.797 60.797 58.566 2.231 RESID 101 (R): CB 30.805 30.805 29.662 1.143 RESID 101 (R): H 7.973 7.973 7.612 0.361 RESID 102 (L): N 125.866 125.866 121.462 4.404 RESID 102 (L): HA 4.143 4.143 4.088 0.055 RESID 102 (L): C 178.209 178.209 178.706 -0.497 RESID 102 (L): CA 59.192 59.192 57.921 1.271 RESID 102 (L): CB 41.820 41.820 41.738 0.082 RESID 102 (L): H 8.781 8.781 8.188 0.593 RESID 103 (K): N 118.426 118.426 118.043 0.383 RESID 103 (K): HA 3.848 3.848 3.928 -0.080 RESID 103 (K): C 179.666 179.666 179.082 0.584 RESID 103 (K): CA 60.600 60.600 59.947 0.653 RESID 103 (K): CB 32.731 32.731 32.206 0.525 RESID 103 (K): H 8.573 8.573 8.011 0.561 RESID 104 (R): N 117.936 117.936 120.193 -2.257 RESID 104 (R): HA 4.050 4.050 4.080 -0.030 RESID 104 (R): C 179.190 179.190 178.683 0.507 RESID 104 (R): CA 59.536 59.536 59.039 0.497 RESID 104 (R): CB 30.050 30.050 30.165 -0.115 RESID 104 (R): H 8.154 8.154 8.087 0.067 RESID 105 (G): N 110.339 110.339 107.348 2.991 RESID 105 (G): C 174.974 174.974 176.209 -1.235 RESID 105 (G): CA 47.706 47.706 46.954 0.752 RESID 105 (G): H 8.265 8.265 8.436 -0.171 RESID 106 (I): N 122.669 122.669 122.231 0.438 RESID 106 (I): HA 3.721 3.721 3.834 -0.113 RESID 106 (I): C 177.749 177.749 177.995 -0.246 RESID 106 (I): CA 63.111 63.111 63.707 -0.596 RESID 106 (I): CB 36.286 36.286 38.193 -1.907 RESID 106 (I): H 8.028 8.028 7.137 0.891 RESID 107 (I): N 119.626 119.626 120.071 -0.445 RESID 107 (I): HA 3.652 3.652 3.609 0.043 RESID 107 (I): C 179.292 179.292 177.727 1.565 RESID 107 (I): CA 65.307 65.307 65.358 -0.051 RESID 107 (I): CB 38.409 38.409 37.489 0.920 RESID 107 (I): H 7.481 7.481 7.505 -0.024 RESID 108 (H): N 120.644 120.644 118.568 2.076 RESID 108 (H): HA 4.702 4.702 4.273 0.429 RESID 108 (H): C 177.121 177.121 176.791 0.330 RESID 108 (H): CA 57.564 57.564 58.909 -1.345 RESID 108 (H): CB 30.444 30.444 31.169 -0.725 RESID 108 (H): H 8.396 8.396 7.685 0.711 RESID 109 (A): N 121.460 121.460 121.539 -0.079 RESID 109 (A): HA 3.908 3.908 3.891 0.017 RESID 109 (A): C 178.810 178.810 179.334 -0.524 RESID 109 (A): CA 55.575 55.575 55.111 0.465 RESID 109 (A): CB 17.599 17.599 18.352 -0.753 RESID 109 (A): H 9.416 9.416 8.260 1.156 RESID 110 (R): N 116.845 116.845 117.838 -0.993 RESID 110 (R): HA 3.733 3.733 4.029 -0.296 RESID 110 (R): C 177.800 177.800 178.044 -0.244 RESID 110 (R): CA 60.431 60.431 59.187 1.244 RESID 110 (R): CB 30.890 30.890 29.811 1.079 RESID 110 (R): H 8.579 8.579 8.394 0.185 RESID 111 (A): N 120.689 120.689 122.696 -2.007 RESID 111 (A): HA 4.160 4.160 4.158 0.002 RESID 111 (A): C 181.315 181.315 179.721 1.594 RESID 111 (A): CA 55.413 55.413 54.658 0.754 RESID 111 (A): CB 18.066 18.066 18.153 -0.087 RESID 111 (A): H 7.808 7.808 7.561 0.247 RESID 112 (L): N 119.511 119.511 118.634 0.877 RESID 112 (L): C 179.788 179.788 179.392 0.396 RESID 112 (L): CA 57.997 57.997 57.449 0.548 RESID 112 (L): CB 42.873 42.873 41.685 1.188 RESID 112 (L): H 8.308 8.308 7.756 0.552 RESID 113 (V): N 119.879 119.879 117.780 2.099 RESID 113 (V): HA 3.554 3.554 3.587 -0.033 RESID 113 (V): C 178.238 178.238 177.837 0.401 RESID 113 (V): CA 67.641 67.641 66.439 1.202 RESID 113 (V): CB 31.376 31.376 31.575 -0.199 RESID 113 (V): H 8.502 8.502 7.494 1.008 RESID 114 (R): N 118.928 118.928 119.966 -1.038 RESID 114 (R): HA 3.989 3.989 3.988 0.001 RESID 114 (R): C 179.368 179.368 178.423 0.945 RESID 114 (R): CA 60.207 60.207 59.566 0.642 RESID 114 (R): CB 28.572 28.572 30.253 -1.681 RESID 114 (R): H 8.335 8.335 8.124 0.211 RESID 115 (E): N 120.444 120.444 117.682 2.762 RESID 115 (E): HA 4.208 4.208 4.129 0.079 RESID 115 (E): C 178.931 178.931 178.223 0.708 RESID 115 (E): CA 59.283 59.283 58.869 0.414 RESID 115 (E): CB 29.101 29.101 29.360 -0.259 RESID 115 (E): H 7.971 7.971 8.208 -0.237 RESID 116 (C): N 118.789 118.789 116.853 1.936 RESID 116 (C): HA 4.107 4.107 4.422 -0.315 RESID 116 (C): C 177.264 177.264 176.658 0.606 RESID 116 (C): CA 62.959 62.959 60.830 2.129 RESID 116 (C): CB 26.607 26.607 27.534 -0.927 RESID 116 (C): H 7.989 7.989 7.329 0.660 RESID 117 (L): N 120.670 120.670 121.892 -1.222 RESID 117 (L): HA 3.948 3.948 3.795 0.153 RESID 117 (L): C 178.291 178.291 178.765 -0.474 RESID 117 (L): CA 57.269 57.269 58.146 -0.877 RESID 117 (L): CB 42.233 42.233 40.971 1.262 RESID 117 (L): H 8.028 8.028 7.804 0.224 RESID 118 (A): N 122.520 122.520 120.277 2.243 RESID 118 (A): HA 4.204 4.204 3.960 0.244 RESID 118 (A): C 179.805 179.805 179.344 0.461 RESID 118 (A): CA 54.409 54.409 55.033 -0.624 RESID 118 (A): CB 18.370 18.370 18.133 0.237 RESID 118 (A): H 8.000 8.000 8.092 -0.092 RESID 119 (E): N 118.901 118.901 117.818 1.083 RESID 119 (E): HA 4.184 4.184 3.999 0.185 RESID 119 (E): C 178.082 178.082 178.877 -0.795 RESID 119 (E): CA 58.452 58.452 58.859 -0.407 RESID 119 (E): CB 29.666 29.666 28.944 0.722 RESID 119 (E): H 8.094 8.094 8.633 -0.539 RESID 120 (T): N 113.828 113.828 116.814 -2.986 RESID 120 (T): HA 4.251 4.251 3.941 0.310 RESID 120 (T): C 176.051 176.051 175.792 0.259 RESID 120 (T): CA 64.664 64.664 66.651 -1.987 RESID 120 (T): CB 69.543 69.543 68.665 0.878 RESID 120 (T): H 7.976 7.976 7.965 0.011 RESID 121 (E): N 121.927 121.927 120.318 1.609 RESID 121 (E): HA 4.244 4.244 4.052 0.192 RESID 121 (E): C 177.730 177.730 177.708 0.022 RESID 121 (E): CA 57.924 57.924 58.159 -0.235 RESID 121 (E): CB 29.902 29.902 29.677 0.225 RESID 121 (E): H 8.073 8.073 7.697 0.376 RESID 122 (R): N 120.226 120.226 118.419 1.807 RESID 122 (R): HA 4.254 4.254 4.168 0.086 RESID 122 (R): C 177.289 177.289 176.513 0.776 RESID 122 (R): CA 57.711 57.711 57.166 0.545 RESID 122 (R): CB 30.822 30.822 30.327 0.495 RESID 122 (R): H 8.081 8.081 7.529 0.552 RESID 123 (N): N 118.062 118.062 117.681 0.381 RESID 123 (N): HA 4.742 4.742 4.744 -0.002 RESID 123 (N): C 175.035 175.035 174.758 0.277 RESID 123 (N): CA 53.720 53.720 53.300 0.420 RESID 123 (N): CB 39.042 39.042 39.348 -0.306 RESID 123 (N): H 8.229 8.229 7.478 0.751 RESID 124 (A): N 123.469 123.469 120.717 2.752 RESID 124 (A): HA 4.392 4.392 4.263 0.129 RESID 124 (A): C 177.587 177.587 177.724 -0.137 RESID 124 (A): CA 52.779 52.779 52.374 0.405 RESID 124 (A): CB 19.365 19.365 18.964 0.401 RESID 124 (A): H 7.989 7.989 8.610 -0.621 RESID 125 (R): N 120.186 120.186 121.191 -1.005 RESID 125 (R): HA 4.486 4.486 4.330 0.156 RESID 125 (R): C 175.804 175.804 175.323 0.481 RESID 125 (R): CA 56.252 56.252 55.452 0.800 RESID 125 (R): CB 30.858 30.858 28.580 2.278 RESID 125 (R): H 8.200 8.200 8.013 0.187 N HA C CA CB H RESID 60 (M): -4.598 -0.165 1.274 0.104 ----- 0.043 RESID 61 (A): -2.066 -0.276 1.115 0.744 -0.763 0.146 RESID 62 (M): 0.134 0.044 -0.470 -0.117 ----- 0.002 RESID 63 (K): 3.064 0.383 -0.439 -1.712 1.153 0.437 RESID 64 (P): ----- 0.172 ----- -0.293 -0.799 ----- RESID 65 (P): ----- 0.162 0.725 0.325 0.901 ----- RESID 66 (G): -1.645 ----- -0.566 0.679 ----- 0.658 RESID 67 (A): 3.411 0.305 0.646 -0.433 1.524 -0.052 RESID 68 (Q): -0.127 0.152 0.803 0.340 1.336 0.306 RESID 69 (G): -3.895 ----- 1.599 0.710 ----- 0.453 RESID 70 (S): 2.403 -0.046 -0.596 1.319 -0.094 0.268 RESID 71 (Q): 0.780 0.284 -0.205 -1.144 0.859 -0.155 RESID 72 (S): 3.320 0.342 -1.039 -0.825 1.573 0.398 RESID 73 (T): 2.010 -0.097 0.562 0.701 -0.340 0.746 RESID 74 (Y): -0.931 -0.247 0.366 1.338 -1.008 0.028 RESID 75 (T): -2.090 0.165 1.462 -0.077 0.495 0.096 RESID 76 (D): 2.176 0.176 0.498 -0.581 -0.128 0.315 RESID 77 (L): 1.110 0.041 0.478 0.411 0.347 0.888 RESID 78 (L): -0.144 0.223 0.928 0.445 -0.004 0.905 RESID 79 (S): -0.552 0.167 -0.021 0.297 0.260 0.479 RESID 80 (V): 0.473 0.160 0.692 -0.523 0.486 0.413 RESID 81 (I): 1.386 0.147 -0.907 0.823 1.564 0.022 RESID 82 (E): 0.720 0.106 0.655 -0.032 0.185 0.539 RESID 83 (E): -0.192 -0.094 0.402 1.039 -0.104 0.161 RESID 84 (M): -0.275 -0.314 0.380 0.978 1.647 -0.078 RESID 85 (G): 0.149 ----- 1.684 1.168 ----- 0.188 RESID 86 (K): 0.715 -0.126 -0.957 0.257 -0.380 0.130 RESID 87 (E): -6.130 1.003 1.084 -3.220 0.264 0.073 RESID 88 (I): 2.167 -0.230 -1.515 2.245 0.367 -0.326 RESID 89 (R): -1.525 0.117 1.232 -0.310 -1.626 1.342 RESID 90 (P): ----- 0.162 0.468 0.335 -1.039 ----- RESID 91 (T): 1.715 0.200 -0.071 -0.082 0.831 -0.006 RESID 92 (Y): 1.010 0.611 1.470 -1.710 0.782 0.164 RESID 93 (A): 2.006 -0.115 -0.112 -0.073 -0.567 0.440 RESID 94 (G): 2.205 ----- 0.029 0.802 ----- 0.599 RESID 95 (S): -4.056 0.211 0.049 -0.592 -0.136 0.464 RESID 96 (K): 5.865 0.037 -0.415 0.385 1.300 0.822 RESID 97 (S): -1.385 0.071 1.211 0.015 -0.624 -0.019 RESID 98 (A): 3.361 0.011 -0.954 0.563 1.461 -0.408 RESID 99 (M): 0.031 -0.144 0.576 0.583 ----- -0.001 RESID 100 (E): -1.394 0.072 1.409 -0.406 -0.257 0.250 RESID 101 (R): 1.375 -0.036 1.642 2.231 1.143 0.361 RESID 102 (L): 4.404 0.055 -0.497 1.271 0.082 0.593 RESID 103 (K): 0.383 -0.080 0.584 0.653 0.525 0.561 RESID 104 (R): -2.257 -0.030 0.507 0.497 -0.115 0.067 RESID 105 (G): 2.991 ----- -1.235 0.752 ----- -0.171 RESID 106 (I): 0.438 -0.113 -0.246 -0.596 -1.907 0.891 RESID 107 (I): -0.445 0.043 1.565 -0.051 0.920 -0.024 RESID 108 (H): 2.076 0.429 0.330 -1.345 -0.725 0.711 RESID 109 (A): -0.079 0.017 -0.524 0.465 -0.753 1.156 RESID 110 (R): -0.993 -0.296 -0.244 1.244 1.079 0.185 RESID 111 (A): -2.007 0.002 1.594 0.754 -0.087 0.247 RESID 112 (L): 0.877 ----- 0.396 0.548 1.188 0.552 RESID 113 (V): 2.099 -0.033 0.401 1.202 -0.199 1.008 RESID 114 (R): -1.038 0.001 0.945 0.642 -1.681 0.211 RESID 115 (E): 2.762 0.079 0.708 0.414 -0.259 -0.237 RESID 116 (C): 1.936 -0.315 0.606 2.129 -0.927 0.660 RESID 117 (L): -1.222 0.153 -0.474 -0.877 1.262 0.224 RESID 118 (A): 2.243 0.244 0.461 -0.624 0.237 -0.092 RESID 119 (E): 1.083 0.185 -0.795 -0.407 0.722 -0.539 RESID 120 (T): -2.986 0.310 0.259 -1.987 0.878 0.011 RESID 121 (E): 1.609 0.192 0.022 -0.235 0.225 0.376 RESID 122 (R): 1.807 0.086 0.776 0.545 0.495 0.552 RESID 123 (N): 0.381 -0.002 0.277 0.420 -0.306 0.751 RESID 124 (A): 2.752 0.129 -0.137 0.405 0.401 -0.621 RESID 125 (R): -1.005 0.156 0.481 0.800 2.278 0.187 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 63 Average Difference: -0.419 +/- 2.225 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 61 Average Difference: -0.080 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 66 Average Difference: -0.325 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 67 Average Difference: -0.201 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 59 Average Difference: -0.247 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 63 Average Difference: -0.291 +/- 0.396 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.839 -0.102 RESID 59 (H): C 174.845 174.845 174.804 0.041 RESID 59 (H): CA 56.432 56.432 55.780 0.652 RESID 59 (H): CB 30.554 30.554 29.152 1.402 RESID 60 (M): N 121.666 121.666 123.422 -1.756 RESID 60 (M): HA 4.462 4.462 4.420 0.042 RESID 60 (M): C 175.495 175.495 176.495 -1.000 RESID 60 (M): CA 55.475 55.475 55.287 0.188 RESID 60 (M): H 8.324 8.324 8.480 -0.156 RESID 61 (A): N 125.934 125.934 130.359 -4.425 RESID 61 (A): HA 4.347 4.347 4.560 -0.213 RESID 61 (A): C 177.394 177.394 176.254 1.140 RESID 61 (A): CA 52.572 52.572 51.700 0.872 RESID 61 (A): CB 19.475 19.475 18.006 1.469 RESID 61 (A): H 8.438 8.438 8.749 -0.311 RESID 62 (M): N 120.125 120.125 121.680 -1.555 RESID 62 (M): HA 4.489 4.489 4.661 -0.172 RESID 62 (M): C 175.850 175.850 175.243 0.607 RESID 62 (M): CA 55.350 55.350 55.478 -0.128 RESID 62 (M): H 8.369 8.369 7.795 0.574 RESID 63 (K): N 124.280 124.280 128.609 -4.329 RESID 63 (K): HA 4.645 4.645 4.641 0.004 RESID 63 (K): C 173.722 173.722 174.604 -0.882 RESID 63 (K): CA 54.242 54.242 54.345 -0.103 RESID 63 (K): CB 32.640 32.640 33.160 -0.520 RESID 63 (K): H 8.390 8.390 8.605 -0.215 RESID 64 (P): HA 4.743 4.743 4.707 0.036 RESID 64 (P): CA 61.556 61.556 61.942 -0.386 RESID 64 (P): CB 30.947 30.947 31.010 -0.063 RESID 65 (P): HA 4.463 4.463 4.368 0.095 RESID 65 (P): C 177.677 177.677 177.015 0.662 RESID 65 (P): CA 63.478 63.478 62.919 0.559 RESID 65 (P): CB 32.089 32.089 31.843 0.246 RESID 66 (G): N 109.177 109.177 107.348 1.829 RESID 66 (G): C 173.968 173.968 174.286 -0.318 RESID 66 (G): CA 45.248 45.248 44.519 0.729 RESID 66 (G): H 8.501 8.501 8.213 0.288 RESID 67 (A): N 123.867 123.867 123.288 0.579 RESID 67 (A): HA 4.388 4.388 4.185 0.203 RESID 67 (A): C 177.984 177.984 177.867 0.117 RESID 67 (A): CA 52.558 52.558 51.968 0.590 RESID 67 (A): CB 19.392 19.392 19.280 0.112 RESID 67 (A): H 8.224 8.224 8.100 0.124 RESID 68 (Q): N 119.754 119.754 123.509 -3.755 RESID 68 (Q): HA 4.389 4.389 4.161 0.228 RESID 68 (Q): C 176.666 176.666 176.107 0.559 RESID 68 (Q): CA 56.258 56.258 55.451 0.807 RESID 68 (Q): CB 29.511 29.511 28.460 1.050 RESID 68 (Q): H 8.540 8.540 8.754 -0.214 RESID 69 (G): N 110.258 110.258 113.561 -3.303 RESID 69 (G): C 174.333 174.333 173.589 0.744 RESID 69 (G): CA 45.516 45.516 45.118 0.398 RESID 69 (G): H 8.516 8.516 8.139 0.377 RESID 70 (S): N 116.141 116.141 116.179 -0.038 RESID 70 (S): HA 4.504 4.504 4.525 -0.021 RESID 70 (S): C 174.792 174.792 175.437 -0.645 RESID 70 (S): CA 58.792 58.792 58.426 0.366 RESID 70 (S): CB 64.011 64.011 63.701 0.310 RESID 70 (S): H 8.387 8.387 7.951 0.436 RESID 71 (Q): N 122.245 122.245 127.189 -4.944 RESID 71 (Q): HA 4.404 4.404 4.455 -0.051 RESID 71 (Q): C 176.805 176.805 176.933 -0.128 RESID 71 (Q): CA 57.233 57.233 55.938 1.295 RESID 71 (Q): CB 29.111 29.111 28.965 0.146 RESID 71 (Q): H 8.639 8.639 8.897 -0.258 RESID 72 (S): N 116.778 116.778 118.061 -1.283 RESID 72 (S): HA 4.536 4.536 4.100 0.436 RESID 72 (S): C 175.305 175.305 176.137 -0.832 RESID 72 (S): CA 59.356 59.356 61.802 -2.446 RESID 72 (S): CB 63.977 63.977 62.904 1.073 RESID 72 (S): H 8.516 8.516 7.901 0.615 RESID 73 (T): N 119.063 119.063 116.155 2.908 RESID 73 (T): HA 4.045 4.045 4.277 -0.232 RESID 73 (T): C 176.016 176.016 176.165 -0.149 RESID 73 (T): CA 65.705 65.705 65.556 0.149 RESID 73 (T): CB 68.743 68.743 68.931 -0.188 RESID 73 (T): H 8.305 8.305 8.551 -0.246 RESID 74 (Y): N 118.707 118.707 119.704 -0.997 RESID 74 (Y): HA 4.274 4.274 4.535 -0.261 RESID 74 (Y): C 177.613 177.613 176.676 0.937 RESID 74 (Y): CA 61.104 61.104 59.895 1.209 RESID 74 (Y): CB 38.117 38.117 38.752 -0.635 RESID 74 (Y): H 7.905 7.905 7.717 0.188 RESID 75 (T): N 114.583 114.583 116.533 -1.950 RESID 75 (T): HA 3.992 3.992 3.869 0.123 RESID 75 (T): C 177.381 177.381 176.162 1.219 RESID 75 (T): CA 66.363 66.363 66.491 -0.128 RESID 75 (T): CB 68.324 68.324 68.048 0.276 RESID 75 (T): H 8.027 8.027 8.015 0.012 RESID 76 (D): N 124.495 124.495 122.262 2.233 RESID 76 (D): HA 4.497 4.497 4.368 0.129 RESID 76 (D): C 178.510 178.510 178.012 0.498 RESID 76 (D): CA 57.287 57.287 57.831 -0.544 RESID 76 (D): CB 40.229 40.229 40.632 -0.403 RESID 76 (D): H 8.293 8.293 8.064 0.229 RESID 77 (L): N 121.803 121.803 120.830 0.973 RESID 77 (L): HA 4.003 4.003 4.007 -0.004 RESID 77 (L): C 177.976 177.976 177.739 0.237 RESID 77 (L): CA 58.024 58.024 57.423 0.601 RESID 77 (L): CB 41.922 41.922 41.666 0.256 RESID 77 (L): H 8.301 8.301 7.345 0.956 RESID 78 (L): N 119.070 119.070 119.278 -0.208 RESID 78 (L): HA 4.037 4.037 3.789 0.248 RESID 78 (L): C 179.095 179.095 178.505 0.590 RESID 78 (L): CA 58.646 58.646 58.189 0.457 RESID 78 (L): CB 41.317 41.317 41.283 0.034 RESID 78 (L): H 8.380 8.380 7.220 1.160 RESID 79 (S): N 114.297 114.297 113.854 0.443 RESID 79 (S): HA 4.337 4.337 4.141 0.196 RESID 79 (S): C 176.729 176.729 176.616 0.113 RESID 79 (S): CA 62.031 62.031 61.335 0.696 RESID 79 (S): CB 62.761 62.761 62.623 0.138 RESID 79 (S): H 7.976 7.976 7.806 0.170 RESID 80 (V): N 122.776 122.776 121.608 1.168 RESID 80 (V): HA 3.861 3.861 3.691 0.170 RESID 80 (V): C 178.463 178.463 177.832 0.631 RESID 80 (V): CA 66.195 66.195 66.609 -0.414 RESID 80 (V): CB 31.912 31.912 31.046 0.866 RESID 80 (V): H 8.126 8.126 7.946 0.180 RESID 81 (I): N 121.312 121.312 119.496 1.816 RESID 81 (I): HA 3.795 3.795 3.881 -0.086 RESID 81 (I): C 177.475 177.475 178.983 -1.508 RESID 81 (I): CA 65.125 65.125 63.348 1.777 RESID 81 (I): CB 37.730 37.730 36.742 0.988 RESID 81 (I): H 8.236 8.236 7.693 0.543 RESID 82 (E): N 119.637 119.637 119.350 0.287 RESID 82 (E): HA 4.159 4.159 4.021 0.138 RESID 82 (E): C 180.592 180.592 179.101 1.491 RESID 82 (E): CA 59.178 59.178 59.112 0.066 RESID 82 (E): CB 29.267 29.267 29.166 0.101 RESID 82 (E): H 8.326 8.326 7.887 0.439 RESID 83 (E): N 119.955 119.955 119.923 0.032 RESID 83 (E): HA 4.059 4.059 4.111 -0.052 RESID 83 (E): C 179.428 179.428 179.350 0.078 RESID 83 (E): CA 59.590 59.590 58.582 1.008 RESID 83 (E): CB 29.271 29.271 29.439 -0.168 RESID 83 (E): H 8.383 8.383 7.962 0.421 RESID 84 (M): N 118.367 118.367 118.369 -0.002 RESID 84 (M): HA 4.066 4.066 4.481 -0.415 RESID 84 (M): C 179.303 179.303 178.328 0.975 RESID 84 (M): CA 60.047 60.047 58.721 1.327 RESID 84 (M): CB 34.431 34.431 32.443 1.988 RESID 84 (M): H 8.335 8.335 8.553 -0.218 RESID 85 (G): N 104.067 104.067 106.502 -2.435 RESID 85 (G): C 176.612 176.612 175.232 1.380 RESID 85 (G): CA 47.543 47.543 46.476 1.067 RESID 85 (G): H 8.219 8.219 8.102 0.117 RESID 86 (K): N 119.651 119.651 119.194 0.457 RESID 86 (K): HA 4.273 4.273 4.398 -0.125 RESID 86 (K): C 177.390 177.390 178.671 -1.281 RESID 86 (K): CA 58.481 58.481 58.234 0.247 RESID 86 (K): CB 32.594 32.594 33.080 -0.486 RESID 86 (K): H 7.585 7.585 7.601 -0.016 RESID 87 (E): N 114.250 114.250 120.428 -6.178 RESID 87 (E): HA 5.185 5.185 4.201 0.984 RESID 87 (E): C 179.381 179.381 178.264 1.117 RESID 87 (E): CA 54.803 54.803 58.097 -3.294 RESID 87 (E): CB 29.632 29.632 29.341 0.291 RESID 87 (E): H 7.710 7.710 7.756 -0.046 RESID 88 (I): N 122.587 122.587 120.410 2.177 RESID 88 (I): HA 3.476 3.476 3.738 -0.262 RESID 88 (I): C 175.990 175.990 177.412 -1.422 RESID 88 (I): CA 67.511 67.511 65.028 2.482 RESID 88 (I): CB 37.958 37.958 37.614 0.344 RESID 88 (I): H 7.471 7.471 7.775 -0.304 RESID 89 (R): N 118.954 118.954 120.799 -1.845 RESID 89 (R): HA 4.369 4.369 4.263 0.106 RESID 89 (R): C 176.834 176.834 175.501 1.333 RESID 89 (R): CA 61.389 61.389 61.759 -0.370 RESID 89 (R): CB 26.898 26.898 28.480 -1.582 RESID 89 (R): H 8.983 8.983 7.645 1.338 RESID 90 (P): HA 4.537 4.537 4.313 0.224 RESID 90 (P): C 178.848 178.848 178.506 0.342 RESID 90 (P): CA 65.970 65.970 65.787 0.183 RESID 90 (P): CB 30.262 30.262 31.233 -0.971 RESID 91 (T): N 118.284 118.284 115.995 2.289 RESID 91 (T): HA 4.461 4.461 4.199 0.262 RESID 91 (T): C 176.982 176.982 177.249 -0.267 RESID 91 (T): CA 67.247 67.247 66.856 0.391 RESID 91 (T): CB 69.454 69.454 68.786 0.668 RESID 91 (T): H 7.734 7.734 7.568 0.166 RESID 92 (Y): N 123.739 123.739 123.174 0.565 RESID 92 (Y): HA 4.844 4.844 4.259 0.585 RESID 92 (Y): C 177.320 177.320 176.230 1.090 RESID 92 (Y): CA 58.808 58.808 60.253 -1.445 RESID 92 (Y): CB 39.201 39.201 38.413 0.788 RESID 92 (Y): H 8.420 8.420 8.365 0.055 RESID 93 (A): N 120.159 120.159 118.131 2.028 RESID 93 (A): HA 4.171 4.171 4.251 -0.080 RESID 93 (A): C 177.685 177.685 177.758 -0.073 RESID 93 (A): CA 51.979 51.979 51.973 0.006 RESID 93 (A): CB 18.511 18.511 18.832 -0.321 RESID 93 (A): H 7.929 7.929 7.598 0.331 RESID 94 (G): N 108.770 108.770 106.868 1.902 RESID 94 (G): C 174.896 174.896 175.047 -0.151 RESID 94 (G): CA 45.882 45.882 45.083 0.799 RESID 94 (G): H 8.311 8.311 7.604 0.707 RESID 95 (S): N 115.316 115.316 118.979 -3.663 RESID 95 (S): HA 4.774 4.774 4.472 0.302 RESID 95 (S): C 175.089 175.089 175.154 -0.065 RESID 95 (S): CA 57.083 57.083 58.334 -1.251 RESID 95 (S): CB 62.543 62.543 62.374 0.168 RESID 95 (S): H 8.363 8.363 8.002 0.361 RESID 96 (K): N 134.180 134.180 127.480 6.700 RESID 96 (K): HA 3.984 3.984 3.913 0.071 RESID 96 (K): C 178.195 178.195 178.228 -0.033 RESID 96 (K): CA 59.897 59.897 59.578 0.319 RESID 96 (K): CB 32.947 32.947 31.361 1.586 RESID 96 (K): H 9.099 9.099 8.191 0.908 RESID 97 (S): N 113.650 113.650 115.247 -1.597 RESID 97 (S): HA 4.230 4.230 4.404 -0.174 RESID 97 (S): C 177.304 177.304 176.433 0.871 RESID 97 (S): CA 61.152 61.152 61.153 -0.001 RESID 97 (S): CB 62.101 62.101 62.499 -0.398 RESID 97 (S): H 8.383 8.383 8.528 -0.145 RESID 98 (A): N 126.790 126.790 123.502 3.288 RESID 98 (A): HA 4.027 4.027 4.062 -0.035 RESID 98 (A): C 178.317 178.317 179.236 -0.919 RESID 98 (A): CA 55.307 55.307 54.649 0.658 RESID 98 (A): CB 19.758 19.758 18.265 1.493 RESID 98 (A): H 7.771 7.771 8.127 -0.356 RESID 99 (M): N 119.910 119.910 119.832 0.078 RESID 99 (M): HA 3.944 3.944 4.265 -0.321 RESID 99 (M): C 178.584 178.584 178.032 0.552 RESID 99 (M): CA 59.584 59.584 58.004 1.580 RESID 99 (M): H 7.856 7.856 7.873 -0.017 RESID 100 (E): N 118.105 118.105 118.602 -0.497 RESID 100 (E): HA 3.983 3.983 3.968 0.015 RESID 100 (E): C 180.292 180.292 178.762 1.530 RESID 100 (E): CA 59.434 59.434 59.270 0.164 RESID 100 (E): CB 29.248 29.248 28.851 0.397 RESID 100 (E): H 8.255 8.255 8.418 -0.163 RESID 101 (R): N 120.780 120.780 120.823 -0.043 RESID 101 (R): HA 4.033 4.033 4.094 -0.061 RESID 101 (R): C 180.619 180.619 178.547 2.072 RESID 101 (R): CA 60.797 60.797 58.217 2.580 RESID 101 (R): CB 30.805 30.805 29.747 1.058 RESID 101 (R): H 7.973 7.973 7.562 0.411 RESID 102 (L): N 125.866 125.866 120.256 5.610 RESID 102 (L): HA 4.143 4.143 4.125 0.018 RESID 102 (L): C 178.209 178.209 178.466 -0.257 RESID 102 (L): CA 59.192 59.192 58.056 1.136 RESID 102 (L): CB 41.820 41.820 41.890 -0.070 RESID 102 (L): H 8.781 8.781 8.069 0.712 RESID 103 (K): N 118.426 118.426 118.365 0.061 RESID 103 (K): HA 3.848 3.848 3.940 -0.092 RESID 103 (K): C 179.666 179.666 178.984 0.682 RESID 103 (K): CA 60.600 60.600 59.827 0.773 RESID 103 (K): CB 32.731 32.731 32.127 0.604 RESID 103 (K): H 8.573 8.573 8.107 0.466 RESID 104 (R): N 117.936 117.936 120.207 -2.271 RESID 104 (R): HA 4.050 4.050 4.070 -0.020 RESID 104 (R): C 179.190 179.190 178.555 0.635 RESID 104 (R): CA 59.536 59.536 59.031 0.505 RESID 104 (R): CB 30.050 30.050 29.991 0.059 RESID 104 (R): H 8.154 8.154 8.096 0.058 RESID 105 (G): N 110.339 110.339 108.381 1.958 RESID 105 (G): C 174.974 174.974 176.094 -1.120 RESID 105 (G): CA 47.706 47.706 47.488 0.218 RESID 105 (G): H 8.265 8.265 8.169 0.096 RESID 106 (I): N 122.669 122.669 122.823 -0.154 RESID 106 (I): HA 3.721 3.721 3.823 -0.102 RESID 106 (I): C 177.749 177.749 178.022 -0.273 RESID 106 (I): CA 63.111 63.111 63.471 -0.360 RESID 106 (I): CB 36.286 36.286 37.981 -1.695 RESID 106 (I): H 8.028 8.028 7.207 0.821 RESID 107 (I): N 119.626 119.626 120.178 -0.552 RESID 107 (I): HA 3.652 3.652 3.529 0.123 RESID 107 (I): C 179.292 179.292 177.895 1.397 RESID 107 (I): CA 65.307 65.307 65.971 -0.664 RESID 107 (I): CB 38.409 38.409 37.479 0.930 RESID 107 (I): H 7.481 7.481 7.839 -0.358 RESID 108 (H): N 120.644 120.644 119.495 1.149 RESID 108 (H): HA 4.702 4.702 4.235 0.467 RESID 108 (H): C 177.121 177.121 177.176 -0.055 RESID 108 (H): CA 57.564 57.564 59.687 -2.123 RESID 108 (H): CB 30.444 30.444 30.749 -0.305 RESID 108 (H): H 8.396 8.396 8.208 0.188 RESID 109 (A): N 121.460 121.460 121.319 0.141 RESID 109 (A): HA 3.908 3.908 3.886 0.022 RESID 109 (A): C 178.810 178.810 179.344 -0.534 RESID 109 (A): CA 55.575 55.575 54.984 0.591 RESID 109 (A): CB 17.599 17.599 18.134 -0.535 RESID 109 (A): H 9.416 9.416 8.430 0.986 RESID 110 (R): N 116.845 116.845 119.425 -2.580 RESID 110 (R): HA 3.733 3.733 4.003 -0.270 RESID 110 (R): C 177.800 177.800 178.144 -0.344 RESID 110 (R): CA 60.431 60.431 59.325 1.105 RESID 110 (R): CB 30.890 30.890 30.237 0.653 RESID 110 (R): H 8.579 8.579 8.302 0.277 RESID 111 (A): N 120.689 120.689 121.521 -0.832 RESID 111 (A): HA 4.160 4.160 4.118 0.042 RESID 111 (A): C 181.315 181.315 180.006 1.309 RESID 111 (A): CA 55.413 55.413 54.880 0.533 RESID 111 (A): CB 18.066 18.066 18.115 -0.049 RESID 111 (A): H 7.808 7.808 7.565 0.243 RESID 112 (L): N 119.511 119.511 118.627 0.884 RESID 112 (L): C 179.788 179.788 179.150 0.638 RESID 112 (L): CA 57.997 57.997 57.676 0.321 RESID 112 (L): CB 42.873 42.873 41.890 0.983 RESID 112 (L): H 8.308 8.308 7.330 0.978 RESID 113 (V): N 119.879 119.879 118.393 1.486 RESID 113 (V): HA 3.554 3.554 3.650 -0.096 RESID 113 (V): C 178.238 178.238 177.752 0.486 RESID 113 (V): CA 67.641 67.641 67.072 0.569 RESID 113 (V): CB 31.376 31.376 31.493 -0.117 RESID 113 (V): H 8.502 8.502 8.099 0.403 RESID 114 (R): N 118.928 118.928 119.001 -0.073 RESID 114 (R): HA 3.989 3.989 3.979 0.010 RESID 114 (R): C 179.368 179.368 178.496 0.872 RESID 114 (R): CA 60.207 60.207 59.313 0.894 RESID 114 (R): CB 28.572 28.572 29.502 -0.930 RESID 114 (R): H 8.335 8.335 8.133 0.202 RESID 115 (E): N 120.444 120.444 118.928 1.516 RESID 115 (E): HA 4.208 4.208 4.140 0.068 RESID 115 (E): C 178.931 178.931 178.497 0.434 RESID 115 (E): CA 59.283 59.283 58.452 0.831 RESID 115 (E): CB 29.101 29.101 29.453 -0.352 RESID 115 (E): H 7.971 7.971 7.753 0.218 RESID 116 (C): N 118.789 118.789 120.080 -1.291 RESID 116 (C): HA 4.107 4.107 4.428 -0.321 RESID 116 (C): C 177.264 177.264 176.810 0.454 RESID 116 (C): CA 62.959 62.959 59.572 3.387 RESID 116 (C): CB 26.607 26.607 26.415 0.193 RESID 116 (C): H 7.989 7.989 7.545 0.444 RESID 117 (L): N 120.670 120.670 120.962 -0.292 RESID 117 (L): HA 3.948 3.948 3.804 0.144 RESID 117 (L): C 178.291 178.291 178.292 -0.001 RESID 117 (L): CA 57.269 57.269 57.843 -0.574 RESID 117 (L): CB 42.233 42.233 41.080 1.153 RESID 117 (L): H 8.028 8.028 8.051 -0.023 RESID 118 (A): N 122.520 122.520 121.135 1.385 RESID 118 (A): HA 4.204 4.204 4.313 -0.109 RESID 118 (A): C 179.805 179.805 179.716 0.089 RESID 118 (A): CA 54.409 54.409 54.600 -0.191 RESID 118 (A): CB 18.370 18.370 18.450 -0.080 RESID 118 (A): H 8.000 8.000 7.607 0.393 RESID 119 (E): N 118.901 118.901 116.951 1.950 RESID 119 (E): HA 4.184 4.184 4.063 0.121 RESID 119 (E): C 178.082 178.082 178.682 -0.600 RESID 119 (E): CA 58.452 58.452 58.669 -0.217 RESID 119 (E): CB 29.666 29.666 29.076 0.590 RESID 119 (E): H 8.094 8.094 8.291 -0.198 RESID 120 (T): N 113.828 113.828 116.708 -2.880 RESID 120 (T): HA 4.251 4.251 3.982 0.269 RESID 120 (T): C 176.051 176.051 175.819 0.232 RESID 120 (T): CA 64.664 64.664 66.551 -1.887 RESID 120 (T): CB 69.543 69.543 68.453 1.090 RESID 120 (T): H 7.976 7.976 7.774 0.202 RESID 121 (E): N 121.927 121.927 118.592 3.335 RESID 121 (E): HA 4.244 4.244 4.048 0.196 RESID 121 (E): C 177.730 177.730 177.410 0.320 RESID 121 (E): CA 57.924 57.924 58.414 -0.490 RESID 121 (E): CB 29.902 29.902 29.423 0.479 RESID 121 (E): H 8.073 8.073 7.653 0.420 RESID 122 (R): N 120.226 120.226 118.720 1.506 RESID 122 (R): HA 4.254 4.254 4.210 0.044 RESID 122 (R): C 177.289 177.289 176.577 0.712 RESID 122 (R): CA 57.711 57.711 57.248 0.462 RESID 122 (R): CB 30.822 30.822 30.750 0.072 RESID 122 (R): H 8.081 8.081 7.523 0.558 RESID 123 (N): N 118.062 118.062 119.066 -1.004 RESID 123 (N): HA 4.742 4.742 4.643 0.099 RESID 123 (N): C 175.035 175.035 174.591 0.444 RESID 123 (N): CA 53.720 53.720 53.705 0.015 RESID 123 (N): CB 39.042 39.042 38.848 0.194 RESID 123 (N): H 8.229 8.229 7.663 0.566 RESID 124 (A): N 123.469 123.469 121.745 1.724 RESID 124 (A): HA 4.392 4.392 4.251 0.141 RESID 124 (A): C 177.587 177.587 177.316 0.271 RESID 124 (A): CA 52.779 52.779 52.011 0.768 RESID 124 (A): CB 19.365 19.365 19.064 0.301 RESID 124 (A): H 7.989 7.989 8.335 -0.346 RESID 125 (R): N 120.186 120.186 121.318 -1.132 RESID 125 (R): HA 4.486 4.486 4.216 0.270 RESID 125 (R): C 175.804 175.804 175.437 0.367 RESID 125 (R): CA 56.252 56.252 56.116 0.136 RESID 125 (R): CB 30.858 30.858 29.110 1.748 RESID 125 (R): H 8.200 8.200 7.992 0.208 N HA C CA CB H RESID 60 (M): -1.756 0.042 -1.000 0.188 ----- -0.156 RESID 61 (A): -4.425 -0.213 1.140 0.872 1.469 -0.311 RESID 62 (M): -1.555 -0.172 0.607 -0.128 ----- 0.574 RESID 63 (K): -4.329 0.004 -0.882 -0.103 -0.520 -0.215 RESID 64 (P): ----- 0.036 ----- -0.386 -0.063 ----- RESID 65 (P): ----- 0.095 0.662 0.559 0.246 ----- RESID 66 (G): 1.829 ----- -0.318 0.729 ----- 0.288 RESID 67 (A): 0.579 0.203 0.117 0.590 0.112 0.124 RESID 68 (Q): -3.755 0.228 0.559 0.807 1.050 -0.214 RESID 69 (G): -3.303 ----- 0.744 0.398 ----- 0.377 RESID 70 (S): -0.038 -0.021 -0.645 0.366 0.310 0.436 RESID 71 (Q): -4.944 -0.051 -0.128 1.295 0.146 -0.258 RESID 72 (S): -1.283 0.436 -0.832 -2.446 1.073 0.615 RESID 73 (T): 2.908 -0.232 -0.149 0.149 -0.188 -0.246 RESID 74 (Y): -0.997 -0.261 0.937 1.209 -0.635 0.188 RESID 75 (T): -1.950 0.123 1.219 -0.128 0.276 0.012 RESID 76 (D): 2.233 0.129 0.498 -0.544 -0.403 0.229 RESID 77 (L): 0.973 -0.004 0.237 0.601 0.256 0.956 RESID 78 (L): -0.208 0.248 0.590 0.457 0.034 1.160 RESID 79 (S): 0.443 0.196 0.113 0.696 0.138 0.170 RESID 80 (V): 1.168 0.170 0.631 -0.414 0.866 0.180 RESID 81 (I): 1.816 -0.086 -1.508 1.777 0.988 0.543 RESID 82 (E): 0.287 0.138 1.491 0.066 0.101 0.439 RESID 83 (E): 0.032 -0.052 0.078 1.008 -0.168 0.421 RESID 84 (M): -0.002 -0.415 0.975 1.327 1.988 -0.218 RESID 85 (G): -2.435 ----- 1.380 1.067 ----- 0.117 RESID 86 (K): 0.457 -0.125 -1.281 0.247 -0.486 -0.016 RESID 87 (E): -6.178 0.984 1.117 -3.294 0.291 -0.046 RESID 88 (I): 2.177 -0.262 -1.422 2.482 0.344 -0.304 RESID 89 (R): -1.845 0.106 1.333 -0.370 -1.582 1.338 RESID 90 (P): ----- 0.224 0.342 0.183 -0.971 ----- RESID 91 (T): 2.289 0.262 -0.267 0.391 0.668 0.166 RESID 92 (Y): 0.565 0.585 1.090 -1.445 0.788 0.055 RESID 93 (A): 2.028 -0.080 -0.073 0.006 -0.321 0.331 RESID 94 (G): 1.902 ----- -0.151 0.799 ----- 0.707 RESID 95 (S): -3.663 0.302 -0.065 -1.251 0.168 0.361 RESID 96 (K): 6.700 0.071 -0.033 0.319 1.586 0.908 RESID 97 (S): -1.597 -0.174 0.871 -0.001 -0.398 -0.145 RESID 98 (A): 3.288 -0.035 -0.919 0.658 1.493 -0.356 RESID 99 (M): 0.078 -0.321 0.552 1.580 ----- -0.017 RESID 100 (E): -0.497 0.015 1.530 0.164 0.397 -0.163 RESID 101 (R): -0.043 -0.061 2.072 2.580 1.058 0.411 RESID 102 (L): 5.610 0.018 -0.257 1.136 -0.070 0.712 RESID 103 (K): 0.061 -0.092 0.682 0.773 0.604 0.466 RESID 104 (R): -2.271 -0.020 0.635 0.505 0.059 0.058 RESID 105 (G): 1.958 ----- -1.120 0.218 ----- 0.096 RESID 106 (I): -0.154 -0.102 -0.273 -0.360 -1.695 0.821 RESID 107 (I): -0.552 0.123 1.397 -0.664 0.930 -0.358 RESID 108 (H): 1.149 0.467 -0.055 -2.123 -0.305 0.188 RESID 109 (A): 0.141 0.022 -0.534 0.591 -0.535 0.986 RESID 110 (R): -2.580 -0.270 -0.344 1.105 0.653 0.277 RESID 111 (A): -0.832 0.042 1.309 0.533 -0.049 0.243 RESID 112 (L): 0.884 ----- 0.638 0.321 0.983 0.978 RESID 113 (V): 1.486 -0.096 0.486 0.569 -0.117 0.403 RESID 114 (R): -0.073 0.010 0.872 0.894 -0.930 0.202 RESID 115 (E): 1.516 0.068 0.434 0.831 -0.352 0.218 RESID 116 (C): -1.291 -0.321 0.454 3.387 0.193 0.444 RESID 117 (L): -0.292 0.144 -0.001 -0.574 1.153 -0.023 RESID 118 (A): 1.385 -0.109 0.089 -0.191 -0.080 0.393 RESID 119 (E): 1.950 0.121 -0.600 -0.217 0.590 -0.198 RESID 120 (T): -2.880 0.269 0.232 -1.887 1.090 0.202 RESID 121 (E): 3.335 0.196 0.320 -0.490 0.479 0.420 RESID 122 (R): 1.506 0.044 0.712 0.462 0.072 0.558 RESID 123 (N): -1.004 0.099 0.444 0.015 0.194 0.566 RESID 124 (A): 1.724 0.141 0.271 0.768 0.301 -0.346 RESID 125 (R): -1.132 0.270 0.367 0.136 1.748 0.208 DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 63 Average Difference: 0.054 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 61 Average Difference: -0.048 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.807 ppm Count: 66 Average Difference: -0.264 +/- 0.769 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 67 Average Difference: -0.290 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 0.800 ppm Count: 59 Average Difference: -0.279 +/- 0.757 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 63 Average Difference: -0.253 +/- 0.395 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 59 (H): HA 4.737 4.737 4.504 0.233 RESID 59 (H): C 174.845 174.845 174.663 0.182 RESID 59 (H): CA 56.432 56.432 56.069 0.363 RESID 59 (H): CB 30.554 30.554 28.934 1.620 RESID 60 (M): N 121.666 121.666 124.206 -2.540 RESID 60 (M): HA 4.462 4.462 4.086 0.376 RESID 60 (M): C 175.495 175.495 174.205 1.290 RESID 60 (M): CA 55.475 55.475 55.571 -0.096 RESID 60 (M): H 8.324 8.324 8.118 0.206 RESID 61 (A): N 125.934 125.934 128.138 -2.204 RESID 61 (A): HA 4.347 4.347 4.590 -0.243 RESID 61 (A): C 177.394 177.394 177.108 0.286 RESID 61 (A): CA 52.572 52.572 52.179 0.392 RESID 61 (A): CB 19.475 19.475 20.131 -0.656 RESID 61 (A): H 8.438 8.438 8.258 0.180 RESID 62 (M): N 120.125 120.125 119.887 0.238 RESID 62 (M): HA 4.489 4.489 4.828 -0.339 RESID 62 (M): C 175.850 175.850 173.750 2.100 RESID 62 (M): CA 55.350 55.350 54.538 0.812 RESID 62 (M): H 8.369 8.369 8.355 0.014 RESID 63 (K): N 124.280 124.280 120.465 3.815 RESID 63 (K): HA 4.645 4.645 4.900 -0.255 RESID 63 (K): C 173.722 173.722 173.784 -0.062 RESID 63 (K): CA 54.242 54.242 55.267 -1.025 RESID 63 (K): CB 32.640 32.640 33.053 -0.413 RESID 63 (K): H 8.390 8.390 8.760 -0.370 RESID 64 (P): HA 4.743 4.743 4.739 0.004 RESID 64 (P): CA 61.556 61.556 62.118 -0.562 RESID 64 (P): CB 30.947 30.947 31.543 -0.596 RESID 65 (P): HA 4.463 4.463 4.413 0.050 RESID 65 (P): C 177.677 177.677 176.333 1.344 RESID 65 (P): CA 63.478 63.478 63.357 0.121 RESID 65 (P): CB 32.089 32.089 32.146 -0.057 RESID 66 (G): N 109.177 109.177 109.991 -0.814 RESID 66 (G): C 173.968 173.968 173.775 0.193 RESID 66 (G): CA 45.248 45.248 44.604 0.644 RESID 66 (G): H 8.501 8.501 7.896 0.605 RESID 67 (A): N 123.867 123.867 125.290 -1.423 RESID 67 (A): HA 4.388 4.388 4.474 -0.086 RESID 67 (A): C 177.984 177.984 178.746 -0.762 RESID 67 (A): CA 52.558 52.558 53.723 -1.165 RESID 67 (A): CB 19.392 19.392 18.923 0.469 RESID 67 (A): H 8.224 8.224 8.690 -0.466 RESID 68 (Q): N 119.754 119.754 118.592 1.162 RESID 68 (Q): HA 4.389 4.389 4.451 -0.062 RESID 68 (Q): C 176.666 176.666 176.232 0.434 RESID 68 (Q): CA 56.258 56.258 54.502 1.756 RESID 68 (Q): CB 29.511 29.511 29.446 0.065 RESID 68 (Q): H 8.540 8.540 8.209 0.331 RESID 69 (G): N 110.258 110.258 107.037 3.221 RESID 69 (G): C 174.333 174.333 174.081 0.252 RESID 69 (G): CA 45.516 45.516 44.287 1.229 RESID 69 (G): H 8.516 8.516 8.172 0.344 RESID 70 (S): N 116.141 116.141 114.730 1.411 RESID 70 (S): HA 4.504 4.504 4.319 0.185 RESID 70 (S): C 174.792 174.792 174.704 0.088 RESID 70 (S): CA 58.792 58.792 58.939 -0.147 RESID 70 (S): CB 64.011 64.011 63.818 0.193 RESID 70 (S): H 8.387 8.387 8.252 0.135 RESID 71 (Q): N 122.245 122.245 117.214 5.031 RESID 71 (Q): HA 4.404 4.404 4.090 0.314 RESID 71 (Q): C 176.805 176.805 176.908 -0.103 RESID 71 (Q): CA 57.233 57.233 56.398 0.835 RESID 71 (Q): CB 29.111 29.111 26.584 2.526 RESID 71 (Q): H 8.639 8.639 8.663 -0.024 RESID 72 (S): N 116.778 116.778 114.908 1.870 RESID 72 (S): HA 4.536 4.536 4.018 0.518 RESID 72 (S): C 175.305 175.305 176.135 -0.830 RESID 72 (S): CA 59.356 59.356 61.858 -2.502 RESID 72 (S): CB 63.977 63.977 63.024 0.953 RESID 72 (S): H 8.516 8.516 7.876 0.640 RESID 73 (T): N 119.063 119.063 117.624 1.439 RESID 73 (T): HA 4.045 4.045 4.039 0.006 RESID 73 (T): C 176.016 176.016 176.543 -0.527 RESID 73 (T): CA 65.705 65.705 65.996 -0.291 RESID 73 (T): CB 68.743 68.743 68.510 0.233 RESID 73 (T): H 8.305 8.305 8.416 -0.111 RESID 74 (Y): N 118.707 118.707 120.697 -1.990 RESID 74 (Y): HA 4.274 4.274 4.446 -0.172 RESID 74 (Y): C 177.613 177.613 177.668 -0.055 RESID 74 (Y): CA 61.104 61.104 59.968 1.136 RESID 74 (Y): CB 38.117 38.117 38.611 -0.494 RESID 74 (Y): H 7.905 7.905 8.137 -0.232 RESID 75 (T): N 114.583 114.583 116.217 -1.634 RESID 75 (T): HA 3.992 3.992 3.872 0.120 RESID 75 (T): C 177.381 177.381 176.506 0.875 RESID 75 (T): CA 66.363 66.363 66.688 -0.325 RESID 75 (T): CB 68.324 68.324 68.341 -0.017 RESID 75 (T): H 8.027 8.027 7.892 0.135 RESID 76 (D): N 124.495 124.495 122.070 2.425 RESID 76 (D): HA 4.497 4.497 4.376 0.121 RESID 76 (D): C 178.510 178.510 178.186 0.324 RESID 76 (D): CA 57.287 57.287 57.280 0.007 RESID 76 (D): CB 40.229 40.229 40.135 0.094 RESID 76 (D): H 8.293 8.293 8.511 -0.218 RESID 77 (L): N 121.803 121.803 120.695 1.108 RESID 77 (L): HA 4.003 4.003 3.939 0.064 RESID 77 (L): C 177.976 177.976 177.752 0.224 RESID 77 (L): CA 58.024 58.024 57.888 0.136 RESID 77 (L): CB 41.922 41.922 41.713 0.209 RESID 77 (L): H 8.301 8.301 7.463 0.838 RESID 78 (L): N 119.070 119.070 118.667 0.403 RESID 78 (L): HA 4.037 4.037 3.832 0.205 RESID 78 (L): C 179.095 179.095 178.522 0.573 RESID 78 (L): CA 58.646 58.646 57.751 0.895 RESID 78 (L): CB 41.317 41.317 41.259 0.058 RESID 78 (L): H 8.380 8.380 7.256 1.124 RESID 79 (S): N 114.297 114.297 115.149 -0.852 RESID 79 (S): HA 4.337 4.337 4.357 -0.020 RESID 79 (S): C 176.729 176.729 176.924 -0.195 RESID 79 (S): CA 62.031 62.031 62.042 -0.011 RESID 79 (S): CB 62.761 62.761 63.116 -0.355 RESID 79 (S): H 7.976 7.976 7.401 0.575 RESID 80 (V): N 122.776 122.776 123.213 -0.437 RESID 80 (V): HA 3.861 3.861 3.674 0.187 RESID 80 (V): C 178.463 178.463 178.186 0.277 RESID 80 (V): CA 66.195 66.195 66.358 -0.163 RESID 80 (V): CB 31.912 31.912 31.583 0.329 RESID 80 (V): H 8.126 8.126 8.091 0.035 RESID 81 (I): N 121.312 121.312 118.984 2.328 RESID 81 (I): HA 3.795 3.795 3.732 0.063 RESID 81 (I): C 177.475 177.475 178.344 -0.869 RESID 81 (I): CA 65.125 65.125 63.828 1.297 RESID 81 (I): CB 37.730 37.730 36.449 1.281 RESID 81 (I): H 8.236 8.236 8.038 0.198 RESID 82 (E): N 119.637 119.637 119.414 0.223 RESID 82 (E): HA 4.159 4.159 4.016 0.143 RESID 82 (E): C 180.592 180.592 179.049 1.543 RESID 82 (E): CA 59.178 59.178 59.238 -0.060 RESID 82 (E): CB 29.267 29.267 29.030 0.237 RESID 82 (E): H 8.326 8.326 7.790 0.536 RESID 83 (E): N 119.955 119.955 120.269 -0.314 RESID 83 (E): HA 4.059 4.059 4.090 -0.031 RESID 83 (E): C 179.428 179.428 179.249 0.179 RESID 83 (E): CA 59.590 59.590 58.855 0.735 RESID 83 (E): CB 29.271 29.271 29.583 -0.312 RESID 83 (E): H 8.383 8.383 8.081 0.302 RESID 84 (M): N 118.367 118.367 118.423 -0.056 RESID 84 (M): HA 4.066 4.066 4.181 -0.115 RESID 84 (M): C 179.303 179.303 178.764 0.539 RESID 84 (M): CA 60.047 60.047 59.150 0.897 RESID 84 (M): CB 34.431 34.431 32.749 1.682 RESID 84 (M): H 8.335 8.335 8.351 -0.016 RESID 85 (G): N 104.067 104.067 105.937 -1.870 RESID 85 (G): C 176.612 176.612 175.290 1.322 RESID 85 (G): CA 47.543 47.543 47.044 0.499 RESID 85 (G): H 8.219 8.219 8.081 0.138 RESID 86 (K): N 119.651 119.651 119.156 0.495 RESID 86 (K): HA 4.273 4.273 4.233 0.040 RESID 86 (K): C 177.390 177.390 178.722 -1.332 RESID 86 (K): CA 58.481 58.481 58.654 -0.173 RESID 86 (K): CB 32.594 32.594 32.474 0.120 RESID 86 (K): H 7.585 7.585 7.641 -0.056 RESID 87 (E): N 114.250 114.250 119.839 -5.589 RESID 87 (E): HA 5.185 5.185 4.277 0.908 RESID 87 (E): C 179.381 179.381 178.077 1.304 RESID 87 (E): CA 54.803 54.803 57.122 -2.319 RESID 87 (E): CB 29.632 29.632 29.025 0.607 RESID 87 (E): H 7.710 7.710 7.574 0.136 RESID 88 (I): N 122.587 122.587 120.845 1.742 RESID 88 (I): HA 3.476 3.476 3.661 -0.185 RESID 88 (I): C 175.990 175.990 177.668 -1.678 RESID 88 (I): CA 67.511 67.511 65.512 1.999 RESID 88 (I): CB 37.958 37.958 37.480 0.478 RESID 88 (I): H 7.471 7.471 7.774 -0.303 RESID 89 (R): N 118.954 118.954 119.503 -0.549 RESID 89 (R): HA 4.369 4.369 4.246 0.123 RESID 89 (R): C 176.834 176.834 175.800 1.034 RESID 89 (R): CA 61.389 61.389 61.702 -0.313 RESID 89 (R): CB 26.898 26.898 27.857 -0.959 RESID 89 (R): H 8.983 8.983 7.633 1.350 RESID 90 (P): HA 4.537 4.537 4.327 0.210 RESID 90 (P): C 178.848 178.848 178.641 0.207 RESID 90 (P): CA 65.970 65.970 65.823 0.147 RESID 90 (P): CB 30.262 30.262 31.151 -0.889 RESID 91 (T): N 118.284 118.284 116.261 2.023 RESID 91 (T): HA 4.461 4.461 4.256 0.205 RESID 91 (T): C 176.982 176.982 177.312 -0.330 RESID 91 (T): CA 67.247 67.247 67.299 -0.051 RESID 91 (T): CB 69.454 69.454 68.561 0.893 RESID 91 (T): H 7.734 7.734 7.726 0.008 RESID 92 (Y): N 123.739 123.739 123.438 0.301 RESID 92 (Y): HA 4.844 4.844 4.257 0.587 RESID 92 (Y): C 177.320 177.320 176.216 1.104 RESID 92 (Y): CA 58.808 58.808 60.187 -1.379 RESID 92 (Y): CB 39.201 39.201 38.240 0.961 RESID 92 (Y): H 8.420 8.420 8.345 0.075 RESID 93 (A): N 120.159 120.159 118.018 2.141 RESID 93 (A): HA 4.171 4.171 4.355 -0.184 RESID 93 (A): C 177.685 177.685 177.421 0.264 RESID 93 (A): CA 51.979 51.979 51.672 0.307 RESID 93 (A): CB 18.511 18.511 18.839 -0.328 RESID 93 (A): H 7.929 7.929 7.521 0.408 RESID 94 (G): N 108.770 108.770 107.062 1.708 RESID 94 (G): C 174.896 174.896 174.897 -0.001 RESID 94 (G): CA 45.882 45.882 45.103 0.779 RESID 94 (G): H 8.311 8.311 7.692 0.619 RESID 95 (S): N 115.316 115.316 118.648 -3.332 RESID 95 (S): HA 4.774 4.774 4.601 0.173 RESID 95 (S): C 175.089 175.089 174.924 0.165 RESID 95 (S): CA 57.083 57.083 57.822 -0.739 RESID 95 (S): CB 62.543 62.543 62.818 -0.275 RESID 95 (S): H 8.363 8.363 8.154 0.209 RESID 96 (K): N 134.180 134.180 127.374 6.806 RESID 96 (K): HA 3.984 3.984 4.098 -0.114 RESID 96 (K): C 178.195 178.195 178.171 0.024 RESID 96 (K): CA 59.897 59.897 59.080 0.817 RESID 96 (K): CB 32.947 32.947 31.940 1.007 RESID 96 (K): H 9.099 9.099 8.574 0.525 RESID 97 (S): N 113.650 113.650 116.727 -3.077 RESID 97 (S): HA 4.230 4.230 4.149 0.081 RESID 97 (S): C 177.304 177.304 176.378 0.926 RESID 97 (S): CA 61.152 61.152 60.984 0.168 RESID 97 (S): CB 62.101 62.101 62.544 -0.443 RESID 97 (S): H 8.383 8.383 8.393 -0.010 RESID 98 (A): N 126.790 126.790 123.601 3.189 RESID 98 (A): HA 4.027 4.027 4.091 -0.064 RESID 98 (A): C 178.317 178.317 179.455 -1.138 RESID 98 (A): CA 55.307 55.307 54.815 0.492 RESID 98 (A): CB 19.758 19.758 18.349 1.409 RESID 98 (A): H 7.771 7.771 7.832 -0.061 RESID 99 (M): N 119.910 119.910 119.291 0.619 RESID 99 (M): HA 3.944 3.944 4.186 -0.242 RESID 99 (M): C 178.584 178.584 178.069 0.515 RESID 99 (M): CA 59.584 59.584 58.000 1.584 RESID 99 (M): H 7.856 7.856 7.765 0.091 RESID 100 (E): N 118.105 118.105 119.686 -1.581 RESID 100 (E): HA 3.983 3.983 3.999 -0.016 RESID 100 (E): C 180.292 180.292 178.936 1.356 RESID 100 (E): CA 59.434 59.434 59.690 -0.256 RESID 100 (E): CB 29.248 29.248 29.480 -0.232 RESID 100 (E): H 8.255 8.255 8.303 -0.048 RESID 101 (R): N 120.780 120.780 119.017 1.763 RESID 101 (R): HA 4.033 4.033 4.110 -0.077 RESID 101 (R): C 180.619 180.619 179.221 1.398 RESID 101 (R): CA 60.797 60.797 58.889 1.908 RESID 101 (R): CB 30.805 30.805 30.215 0.590 RESID 101 (R): H 7.973 7.973 7.735 0.238 RESID 102 (L): N 125.866 125.866 122.110 3.756 RESID 102 (L): HA 4.143 4.143 4.179 -0.036 RESID 102 (L): C 178.209 178.209 178.024 0.185 RESID 102 (L): CA 59.192 59.192 57.716 1.476 RESID 102 (L): CB 41.820 41.820 41.843 -0.023 RESID 102 (L): H 8.781 8.781 8.176 0.605 RESID 103 (K): N 118.426 118.426 118.955 -0.529 RESID 103 (K): HA 3.848 3.848 3.918 -0.070 RESID 103 (K): C 179.666 179.666 179.007 0.659 RESID 103 (K): CA 60.600 60.600 60.277 0.323 RESID 103 (K): CB 32.731 32.731 32.193 0.538 RESID 103 (K): H 8.573 8.573 8.255 0.318 RESID 104 (R): N 117.936 117.936 119.887 -1.951 RESID 104 (R): HA 4.050 4.050 4.076 -0.026 RESID 104 (R): C 179.190 179.190 178.513 0.677 RESID 104 (R): CA 59.536 59.536 59.162 0.374 RESID 104 (R): CB 30.050 30.050 30.021 0.029 RESID 104 (R): H 8.154 8.154 8.138 0.016 RESID 105 (G): N 110.339 110.339 108.342 1.997 RESID 105 (G): C 174.974 174.974 176.305 -1.331 RESID 105 (G): CA 47.706 47.706 47.195 0.511 RESID 105 (G): H 8.265 8.265 8.044 0.221 RESID 106 (I): N 122.669 122.669 122.820 -0.151 RESID 106 (I): HA 3.721 3.721 3.864 -0.143 RESID 106 (I): C 177.749 177.749 178.220 -0.471 RESID 106 (I): CA 63.111 63.111 63.872 -0.761 RESID 106 (I): CB 36.286 36.286 38.004 -1.718 RESID 106 (I): H 8.028 8.028 7.681 0.347 RESID 107 (I): N 119.626 119.626 120.287 -0.661 RESID 107 (I): HA 3.652 3.652 3.545 0.107 RESID 107 (I): C 179.292 179.292 177.912 1.380 RESID 107 (I): CA 65.307 65.307 65.898 -0.591 RESID 107 (I): CB 38.409 38.409 37.590 0.819 RESID 107 (I): H 7.481 7.481 7.850 -0.369 RESID 108 (H): N 120.644 120.644 119.564 1.080 RESID 108 (H): HA 4.702 4.702 4.252 0.450 RESID 108 (H): C 177.121 177.121 177.135 -0.014 RESID 108 (H): CA 57.564 57.564 59.602 -2.038 RESID 108 (H): CB 30.444 30.444 30.700 -0.255 RESID 108 (H): H 8.396 8.396 8.457 -0.061 RESID 109 (A): N 121.460 121.460 122.122 -0.662 RESID 109 (A): HA 3.908 3.908 3.834 0.074 RESID 109 (A): C 178.810 178.810 178.936 -0.126 RESID 109 (A): CA 55.575 55.575 55.302 0.273 RESID 109 (A): CB 17.599 17.599 18.235 -0.636 RESID 109 (A): H 9.416 9.416 8.483 0.933 RESID 110 (R): N 116.845 116.845 119.509 -2.664 RESID 110 (R): HA 3.733 3.733 4.093 -0.360 RESID 110 (R): C 177.800 177.800 178.320 -0.520 RESID 110 (R): CA 60.431 60.431 58.975 1.456 RESID 110 (R): CB 30.890 30.890 30.102 0.788 RESID 110 (R): H 8.579 8.579 8.300 0.279 RESID 111 (A): N 120.689 120.689 122.786 -2.097 RESID 111 (A): HA 4.160 4.160 4.121 0.039 RESID 111 (A): C 181.315 181.315 179.534 1.781 RESID 111 (A): CA 55.413 55.413 55.055 0.358 RESID 111 (A): CB 18.066 18.066 18.448 -0.382 RESID 111 (A): H 7.808 7.808 7.661 0.147 RESID 112 (L): N 119.511 119.511 119.225 0.286 RESID 112 (L): C 179.788 179.788 179.744 0.044 RESID 112 (L): CA 57.997 57.997 57.610 0.387 RESID 112 (L): CB 42.873 42.873 41.904 0.969 RESID 112 (L): H 8.308 8.308 7.761 0.547 RESID 113 (V): N 119.879 119.879 117.854 2.025 RESID 113 (V): HA 3.554 3.554 3.589 -0.035 RESID 113 (V): C 178.238 178.238 177.914 0.324 RESID 113 (V): CA 67.641 67.641 66.557 1.084 RESID 113 (V): CB 31.376 31.376 31.607 -0.231 RESID 113 (V): H 8.502 8.502 8.223 0.279 RESID 114 (R): N 118.928 118.928 119.562 -0.634 RESID 114 (R): HA 3.989 3.989 4.040 -0.051 RESID 114 (R): C 179.368 179.368 178.450 0.918 RESID 114 (R): CA 60.207 60.207 58.761 1.446 RESID 114 (R): CB 28.572 28.572 29.507 -0.935 RESID 114 (R): H 8.335 8.335 7.549 0.786 RESID 115 (E): N 120.444 120.444 118.717 1.727 RESID 115 (E): HA 4.208 4.208 4.140 0.068 RESID 115 (E): C 178.931 178.931 179.043 -0.112 RESID 115 (E): CA 59.283 59.283 58.840 0.443 RESID 115 (E): CB 29.101 29.101 29.081 0.021 RESID 115 (E): H 7.971 7.971 8.330 -0.359 RESID 116 (C): N 118.789 118.789 117.351 1.438 RESID 116 (C): HA 4.107 4.107 4.212 -0.105 RESID 116 (C): C 177.264 177.264 176.466 0.798 RESID 116 (C): CA 62.959 62.959 62.300 0.659 RESID 116 (C): CB 26.607 26.607 27.704 -1.097 RESID 116 (C): H 7.989 7.989 7.660 0.329 RESID 117 (L): N 120.670 120.670 121.432 -0.762 RESID 117 (L): HA 3.948 3.948 3.819 0.129 RESID 117 (L): C 178.291 178.291 178.487 -0.196 RESID 117 (L): CA 57.269 57.269 58.066 -0.797 RESID 117 (L): CB 42.233 42.233 41.411 0.822 RESID 117 (L): H 8.028 8.028 7.931 0.097 RESID 118 (A): N 122.520 122.520 121.288 1.232 RESID 118 (A): HA 4.204 4.204 3.977 0.227 RESID 118 (A): C 179.805 179.805 178.218 1.587 RESID 118 (A): CA 54.409 54.409 55.294 -0.885 RESID 118 (A): CB 18.370 18.370 18.274 0.096 RESID 118 (A): H 8.000 8.000 7.612 0.388 RESID 119 (E): N 118.901 118.901 115.829 3.072 RESID 119 (E): HA 4.184 4.184 4.165 0.019 RESID 119 (E): C 178.082 178.082 178.492 -0.410 RESID 119 (E): CA 58.452 58.452 58.286 0.166 RESID 119 (E): CB 29.666 29.666 29.594 0.072 RESID 119 (E): H 8.094 8.094 7.844 0.250 RESID 120 (T): N 113.828 113.828 117.236 -3.408 RESID 120 (T): HA 4.251 4.251 3.980 0.271 RESID 120 (T): C 176.051 176.051 176.423 -0.372 RESID 120 (T): CA 64.664 64.664 66.474 -1.810 RESID 120 (T): CB 69.543 69.543 68.840 0.703 RESID 120 (T): H 7.976 7.976 7.892 0.084 RESID 121 (E): N 121.927 121.927 120.261 1.666 RESID 121 (E): HA 4.244 4.244 4.146 0.098 RESID 121 (E): C 177.730 177.730 178.409 -0.679 RESID 121 (E): CA 57.924 57.924 58.624 -0.701 RESID 121 (E): CB 29.902 29.902 29.141 0.761 RESID 121 (E): H 8.073 8.073 8.097 -0.024 RESID 122 (R): N 120.226 120.226 116.227 3.999 RESID 122 (R): HA 4.254 4.254 4.127 0.127 RESID 122 (R): C 177.289 177.289 176.549 0.740 RESID 122 (R): CA 57.711 57.711 57.698 0.013 RESID 122 (R): CB 30.822 30.822 30.090 0.732 RESID 122 (R): H 8.081 8.081 7.970 0.111 RESID 123 (N): N 118.062 118.062 117.069 0.993 RESID 123 (N): HA 4.742 4.742 4.570 0.172 RESID 123 (N): C 175.035 175.035 175.242 -0.207 RESID 123 (N): CA 53.720 53.720 55.007 -1.287 RESID 123 (N): CB 39.042 39.042 39.031 0.011 RESID 123 (N): H 8.229 8.229 7.605 0.624 RESID 124 (A): N 123.469 123.469 122.013 1.456 RESID 124 (A): HA 4.392 4.392 4.308 0.084 RESID 124 (A): C 177.587 177.587 177.078 0.509 RESID 124 (A): CA 52.779 52.779 52.753 0.026 RESID 124 (A): CB 19.365 19.365 17.927 1.438 RESID 124 (A): H 7.989 7.989 7.391 0.598 RESID 125 (R): N 120.186 120.186 121.711 -1.525 RESID 125 (R): HA 4.486 4.486 4.598 -0.112 RESID 125 (R): C 175.804 175.804 175.671 0.133 RESID 125 (R): CA 56.252 56.252 56.014 0.237 RESID 125 (R): CB 30.858 30.858 31.666 -0.808 RESID 125 (R): H 8.200 8.200 8.192 0.008 N HA C CA CB H RESID 60 (M): -2.540 0.376 1.290 -0.096 ----- 0.206 RESID 61 (A): -2.204 -0.243 0.286 0.392 -0.656 0.180 RESID 62 (M): 0.238 -0.339 2.100 0.812 ----- 0.014 RESID 63 (K): 3.815 -0.255 -0.062 -1.025 -0.413 -0.370 RESID 64 (P): ----- 0.004 ----- -0.562 -0.596 ----- RESID 65 (P): ----- 0.050 1.344 0.121 -0.057 ----- RESID 66 (G): -0.814 ----- 0.193 0.644 ----- 0.605 RESID 67 (A): -1.423 -0.086 -0.762 -1.165 0.469 -0.466 RESID 68 (Q): 1.162 -0.062 0.434 1.756 0.065 0.331 RESID 69 (G): 3.221 ----- 0.252 1.229 ----- 0.344 RESID 70 (S): 1.411 0.185 0.088 -0.147 0.193 0.135 RESID 71 (Q): 5.031 0.314 -0.103 0.835 2.526 -0.024 RESID 72 (S): 1.870 0.518 -0.830 -2.502 0.953 0.640 RESID 73 (T): 1.439 0.006 -0.527 -0.291 0.233 -0.111 RESID 74 (Y): -1.990 -0.172 -0.055 1.136 -0.494 -0.232 RESID 75 (T): -1.634 0.120 0.875 -0.325 -0.017 0.135 RESID 76 (D): 2.425 0.121 0.324 0.007 0.094 -0.218 RESID 77 (L): 1.108 0.064 0.224 0.136 0.209 0.838 RESID 78 (L): 0.403 0.205 0.573 0.895 0.058 1.124 RESID 79 (S): -0.852 -0.020 -0.195 -0.011 -0.355 0.575 RESID 80 (V): -0.437 0.187 0.277 -0.163 0.329 0.035 RESID 81 (I): 2.328 0.063 -0.869 1.297 1.281 0.198 RESID 82 (E): 0.223 0.143 1.543 -0.060 0.237 0.536 RESID 83 (E): -0.314 -0.031 0.179 0.735 -0.312 0.302 RESID 84 (M): -0.056 -0.115 0.539 0.897 1.682 -0.016 RESID 85 (G): -1.870 ----- 1.322 0.499 ----- 0.138 RESID 86 (K): 0.495 0.040 -1.332 -0.173 0.120 -0.056 RESID 87 (E): -5.589 0.908 1.304 -2.319 0.607 0.136 RESID 88 (I): 1.742 -0.185 -1.678 1.999 0.478 -0.303 RESID 89 (R): -0.549 0.123 1.034 -0.313 -0.959 1.350 RESID 90 (P): ----- 0.210 0.207 0.147 -0.889 ----- RESID 91 (T): 2.023 0.205 -0.330 -0.051 0.893 0.008 RESID 92 (Y): 0.301 0.587 1.104 -1.379 0.961 0.075 RESID 93 (A): 2.141 -0.184 0.264 0.307 -0.328 0.408 RESID 94 (G): 1.708 ----- -0.001 0.779 ----- 0.619 RESID 95 (S): -3.332 0.173 0.165 -0.739 -0.275 0.209 RESID 96 (K): 6.806 -0.114 0.024 0.817 1.007 0.525 RESID 97 (S): -3.077 0.081 0.926 0.168 -0.443 -0.010 RESID 98 (A): 3.189 -0.064 -1.138 0.492 1.409 -0.061 RESID 99 (M): 0.619 -0.242 0.515 1.584 ----- 0.091 RESID 100 (E): -1.581 -0.016 1.356 -0.256 -0.232 -0.048 RESID 101 (R): 1.763 -0.077 1.398 1.908 0.590 0.238 RESID 102 (L): 3.756 -0.036 0.185 1.476 -0.023 0.605 RESID 103 (K): -0.529 -0.070 0.659 0.323 0.538 0.318 RESID 104 (R): -1.951 -0.026 0.677 0.374 0.029 0.016 RESID 105 (G): 1.997 ----- -1.331 0.511 ----- 0.221 RESID 106 (I): -0.151 -0.143 -0.471 -0.761 -1.718 0.347 RESID 107 (I): -0.661 0.107 1.380 -0.591 0.819 -0.369 RESID 108 (H): 1.080 0.450 -0.014 -2.038 -0.255 -0.061 RESID 109 (A): -0.662 0.074 -0.126 0.273 -0.636 0.933 RESID 110 (R): -2.664 -0.360 -0.520 1.456 0.788 0.279 RESID 111 (A): -2.097 0.039 1.781 0.358 -0.382 0.147 RESID 112 (L): 0.286 ----- 0.044 0.387 0.969 0.547 RESID 113 (V): 2.025 -0.035 0.324 1.084 -0.231 0.279 RESID 114 (R): -0.634 -0.051 0.918 1.446 -0.935 0.786 RESID 115 (E): 1.727 0.068 -0.112 0.443 0.021 -0.359 RESID 116 (C): 1.438 -0.105 0.798 0.659 -1.097 0.329 RESID 117 (L): -0.762 0.129 -0.196 -0.797 0.822 0.097 RESID 118 (A): 1.232 0.227 1.587 -0.885 0.096 0.388 RESID 119 (E): 3.072 0.019 -0.410 0.166 0.072 0.250 RESID 120 (T): -3.408 0.271 -0.372 -1.810 0.703 0.084 RESID 121 (E): 1.666 0.098 -0.679 -0.701 0.761 -0.024 RESID 122 (R): 3.999 0.127 0.740 0.013 0.732 0.111 RESID 123 (N): 0.993 0.172 -0.207 -1.287 0.011 0.624 RESID 124 (A): 1.456 0.084 0.509 0.026 1.438 0.598 RESID 125 (R): -1.525 -0.112 0.133 0.237 -0.808 0.008 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 63 Average Difference: -0.427 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 61 Average Difference: -0.060 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 66 Average Difference: -0.269 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 67 Average Difference: -0.131 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 59 Average Difference: -0.198 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 63 Average Difference: -0.226 +/- 0.358 ppm