For BMRB entry 18323: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 114.274 0.013 RESID 79 (T): HA 4.281 4.281 4.371 -0.090 RESID 79 (T): C 174.598 174.598 174.936 -0.338 RESID 79 (T): CA 62.278 62.278 62.250 0.028 RESID 79 (T): CB 69.310 69.310 70.293 -0.983 RESID 79 (T): H 8.299 8.299 7.863 0.436 RESID 80 (D): N 122.311 122.311 123.225 -0.914 RESID 80 (D): C 176.788 176.788 175.498 1.290 RESID 80 (D): CA 54.660 54.660 53.429 1.231 RESID 80 (D): CB 41.182 41.182 40.549 0.633 RESID 80 (D): H 8.447 8.447 8.361 0.086 RESID 81 (S): N 116.934 116.934 114.381 2.553 RESID 81 (S): HA 4.022 4.022 4.166 -0.144 RESID 81 (S): C 175.337 175.337 175.305 0.032 RESID 81 (S): CA 58.762 58.762 58.843 -0.081 RESID 81 (S): CB 64.036 64.036 61.816 2.220 RESID 81 (S): H 8.351 8.351 8.280 0.071 RESID 82 (E): N 123.423 123.423 125.065 -1.642 RESID 82 (E): HA 4.112 4.112 3.871 0.241 RESID 82 (E): C 178.067 178.067 177.969 0.098 RESID 82 (E): CA 59.348 59.348 59.339 0.009 RESID 82 (E): CB 46.749 46.749 29.773 16.976 RESID 82 (E): H 8.588 8.588 9.089 -0.501 RESID 83 (E): N 118.987 118.987 119.346 -0.359 RESID 83 (E): CA 59.348 59.348 59.276 0.072 RESID 83 (E): CB 29.462 29.462 29.203 0.259 RESID 83 (E): H 8.412 8.412 8.428 -0.016 RESID 84 (E): HA 4.116 4.116 4.088 0.028 RESID 84 (E): C 178.969 178.969 179.461 -0.492 RESID 84 (E): CA 59.348 59.348 59.237 0.111 RESID 84 (E): CB 29.462 29.462 29.431 0.031 RESID 85 (I): N 121.839 121.839 118.953 2.886 RESID 85 (I): HA 3.917 3.917 3.815 0.102 RESID 85 (I): C 178.283 178.283 177.789 0.494 RESID 85 (I): CA 65.208 65.208 65.502 -0.295 RESID 85 (I): CB 37.080 37.080 37.761 -0.681 RESID 85 (I): H 8.001 8.001 7.627 0.374 RESID 86 (R): N 121.328 121.328 119.172 2.156 RESID 86 (R): HA 4.260 4.260 4.019 0.241 RESID 86 (R): C 179.291 179.291 178.984 0.307 RESID 86 (R): CA 59.934 59.934 59.657 0.277 RESID 86 (R): CB 29.462 29.462 29.771 -0.309 RESID 86 (R): H 8.544 8.544 7.533 1.011 RESID 87 (E): N 118.332 118.332 117.981 0.351 RESID 87 (E): HA 4.116 4.116 4.234 -0.118 RESID 87 (E): C 179.498 179.498 177.940 1.558 RESID 87 (E): CA 59.348 59.348 58.234 1.114 RESID 87 (E): CB 29.462 29.462 29.504 -0.042 RESID 87 (E): H 8.225 8.225 7.871 0.354 RESID 88 (A): N 121.839 121.839 122.983 -1.144 RESID 88 (A): HA 4.243 4.243 4.439 -0.196 RESID 88 (A): C 176.715 176.715 179.540 -2.825 RESID 88 (A): CA 55.246 55.246 54.856 0.390 RESID 88 (A): CB 18.136 18.136 18.754 -0.618 RESID 88 (A): H 8.001 8.001 8.161 -0.160 RESID 89 (F): N 118.794 118.794 118.110 0.684 RESID 89 (F): HA 4.934 4.934 4.015 0.919 RESID 89 (F): C 177.370 177.370 178.214 -0.844 RESID 89 (F): CA 62.278 62.278 62.165 0.113 RESID 89 (F): CB 39.424 39.424 38.352 1.072 RESID 89 (F): H 8.630 8.630 8.217 0.413 RESID 90 (R): N 115.837 115.837 117.784 -1.947 RESID 90 (R): HA 3.862 3.862 4.097 -0.235 RESID 90 (R): C 177.590 177.590 178.382 -0.792 RESID 90 (R): CA 58.762 58.762 58.010 0.752 RESID 90 (R): CB 30.048 30.048 29.259 0.789 RESID 90 (R): H 7.891 7.891 7.686 0.205 RESID 91 (V): N 118.382 118.382 118.797 -0.415 RESID 91 (V): C 176.343 176.343 177.737 -1.394 RESID 91 (V): CA 65.794 65.794 65.707 0.087 RESID 91 (V): CB 31.220 31.220 31.676 -0.456 RESID 91 (V): H 7.407 7.407 8.003 -0.596 RESID 92 (F): N 114.257 114.257 116.791 -2.534 RESID 92 (F): HA 4.661 4.661 4.168 0.493 RESID 92 (F): C 176.378 176.378 177.554 -1.176 RESID 92 (F): CA 59.934 59.934 60.558 -0.624 RESID 92 (F): CB 41.182 41.182 38.791 2.392 RESID 92 (F): H 6.892 6.892 7.817 -0.925 RESID 93 (D): N 116.288 116.288 119.243 -2.955 RESID 93 (D): HA 4.617 4.617 4.760 -0.143 RESID 93 (D): C 177.695 177.695 177.431 0.264 RESID 93 (D): CA 51.730 51.730 53.523 -1.793 RESID 93 (D): CB 38.838 38.838 38.945 -0.107 RESID 93 (D): H 7.847 7.847 8.592 -0.745 RESID 94 (K): N 125.440 125.440 121.247 4.193 RESID 94 (K): HA 3.889 3.889 3.948 -0.059 RESID 94 (K): C 178.290 178.290 177.373 0.917 RESID 94 (K): CA 58.762 58.762 59.270 -0.508 RESID 94 (K): CB 32.392 32.392 32.520 -0.128 RESID 94 (K): H 7.662 7.662 8.451 -0.789 RESID 95 (D): N 114.292 114.292 115.766 -1.474 RESID 95 (D): HA 4.567 4.567 4.583 -0.016 RESID 95 (D): C 177.826 177.826 176.373 1.453 RESID 95 (D): CA 52.902 52.902 53.972 -1.070 RESID 95 (D): CB 39.424 39.424 39.477 -0.053 RESID 95 (D): H 8.336 8.336 8.156 0.180 RESID 96 (G): N 109.374 109.374 107.694 1.680 RESID 96 (G): C 175.145 175.145 175.380 -0.235 RESID 96 (G): CA 47.042 47.042 46.395 0.646 RESID 96 (G): H 7.797 7.797 7.679 0.118 RESID 97 (N): N 119.964 119.964 119.111 0.853 RESID 97 (N): HA 4.670 4.670 4.651 0.019 RESID 97 (N): C 176.120 176.120 176.692 -0.572 RESID 97 (N): CA 52.316 52.316 52.206 0.110 RESID 97 (N): CB 38.252 38.252 38.496 -0.244 RESID 97 (N): H 8.430 8.430 8.047 0.383 RESID 98 (G): N 112.726 112.726 108.249 4.477 RESID 98 (G): C 172.751 172.751 172.653 0.098 RESID 98 (G): CA 44.698 44.698 46.036 -1.338 RESID 98 (G): H 10.638 10.638 8.489 2.149 RESID 99 (Y): N 116.415 116.415 114.792 1.623 RESID 99 (Y): C 174.795 174.795 173.707 1.088 RESID 99 (Y): CA 56.418 56.418 56.479 -0.061 RESID 99 (Y): CB 42.940 42.940 41.836 1.104 RESID 99 (Y): H 7.708 7.708 8.132 -0.424 RESID 100 (I): N 127.488 127.488 120.206 7.282 RESID 100 (I): C 175.543 175.543 175.407 0.136 RESID 100 (I): CA 61.106 61.106 59.140 1.966 RESID 100 (I): CB 39.424 39.424 38.236 1.188 RESID 100 (I): H 10.197 10.197 8.687 1.510 RESID 101 (S): N 123.860 123.860 121.954 1.906 RESID 101 (S): HA 4.973 4.973 4.808 0.165 RESID 101 (S): C 175.300 175.300 175.346 -0.046 RESID 101 (S): CA 55.832 55.832 55.715 0.117 RESID 101 (S): CB 66.966 66.966 65.587 1.379 RESID 101 (S): H 8.998 8.998 8.829 0.169 RESID 102 (A): N 123.328 123.328 126.565 -3.237 RESID 102 (A): HA 3.938 3.938 4.081 -0.143 RESID 102 (A): C 179.324 179.324 178.793 0.531 RESID 102 (A): CA 55.832 55.832 55.095 0.737 RESID 102 (A): CB 17.742 17.742 18.622 -0.880 RESID 102 (A): H 9.377 9.377 8.934 0.443 RESID 103 (A): N 118.536 118.536 119.903 -1.367 RESID 103 (A): HA 4.054 4.054 3.780 0.274 RESID 103 (A): C 181.535 181.535 179.449 2.086 RESID 103 (A): CA 55.246 55.246 54.964 0.282 RESID 103 (A): CB 18.328 18.328 18.198 0.130 RESID 103 (A): H 8.317 8.317 7.756 0.561 RESID 104 (E): N 120.419 120.419 118.518 1.901 RESID 104 (E): HA 4.033 4.033 4.053 -0.020 RESID 104 (E): C 178.950 178.950 178.940 0.010 RESID 104 (E): CA 59.348 59.348 59.319 0.029 RESID 104 (E): CB 28.876 28.876 29.307 -0.431 RESID 104 (E): H 7.977 7.977 7.752 0.225 RESID 105 (L): N 120.658 120.658 119.110 1.548 RESID 105 (L): HA 4.178 4.178 4.266 -0.088 RESID 105 (L): C 178.402 178.402 179.000 -0.598 RESID 105 (L): CA 58.176 58.176 57.844 0.331 RESID 105 (L): CB 41.768 41.768 41.437 0.331 RESID 105 (L): H 8.500 8.500 7.243 1.257 RESID 106 (R): N 117.807 117.807 118.006 -0.199 RESID 106 (R): HA 4.042 4.042 3.977 0.065 RESID 106 (R): C 177.506 177.506 178.575 -1.069 RESID 106 (R): CA 59.934 59.934 59.125 0.809 RESID 106 (R): CB 30.634 30.634 29.429 1.205 RESID 106 (R): H 8.727 8.727 7.688 1.039 RESID 107 (H): N 119.849 119.849 119.222 0.627 RESID 107 (H): C 177.862 177.862 178.053 -0.191 RESID 107 (H): CA 59.934 59.934 58.180 1.754 RESID 107 (H): CB 30.634 30.634 29.484 1.150 RESID 107 (H): H 8.030 8.030 7.748 0.282 RESID 108 (V): N 119.784 119.784 120.113 -0.329 RESID 108 (V): C 178.437 178.437 177.695 0.742 RESID 108 (V): CA 66.966 66.966 65.429 1.537 RESID 108 (V): CB 31.806 31.806 31.656 0.150 RESID 108 (V): H 8.322 8.322 7.859 0.463 RESID 109 (M): N 115.699 115.699 118.776 -3.077 RESID 109 (M): HA 4.343 4.343 4.025 0.318 RESID 109 (M): C 179.296 179.296 178.271 1.025 RESID 109 (M): CA 57.004 57.004 60.045 -3.041 RESID 109 (M): CB 29.462 29.462 32.467 -3.005 RESID 109 (M): H 8.397 8.397 8.623 -0.226 RESID 110 (T): N 116.362 116.362 113.842 2.520 RESID 110 (T): C 178.290 178.290 176.516 1.774 RESID 110 (T): CA 66.380 66.380 66.015 0.365 RESID 110 (T): CB 68.724 68.724 68.925 -0.201 RESID 110 (T): H 8.296 8.296 8.107 0.189 RESID 111 (N): N 122.809 122.809 118.974 3.835 RESID 111 (N): HA 4.619 4.619 4.534 0.085 RESID 111 (N): C 176.698 176.698 177.307 -0.609 RESID 111 (N): CA 55.832 55.832 55.247 0.585 RESID 111 (N): CB 38.252 38.252 38.344 -0.092 RESID 111 (N): H 7.936 7.936 7.938 -0.002 RESID 112 (L): N 118.523 118.523 118.287 0.236 RESID 112 (L): HA 4.322 4.322 4.090 0.232 RESID 112 (L): C 177.205 177.205 177.971 -0.766 RESID 112 (L): CA 55.246 55.246 56.381 -1.135 RESID 112 (L): CB 42.354 42.354 42.513 -0.159 RESID 112 (L): H 7.815 7.815 7.989 -0.174 RESID 113 (G): N 107.203 107.203 104.039 3.164 RESID 113 (G): C 174.354 174.354 174.707 -0.353 RESID 113 (G): CA 45.284 45.284 44.515 0.769 RESID 113 (G): H 7.853 7.853 7.538 0.315 RESID 114 (E): N 120.199 120.199 120.784 -0.585 RESID 114 (E): HA 4.435 4.435 4.296 0.139 RESID 114 (E): C 175.359 175.359 175.826 -0.467 RESID 114 (E): CA 54.660 54.660 56.150 -1.490 RESID 114 (E): CB 30.634 30.634 30.459 0.175 RESID 114 (E): H 7.909 7.909 7.776 0.133 RESID 115 (K): N 124.425 124.425 121.635 2.790 RESID 115 (K): HA 4.372 4.372 4.489 -0.117 RESID 115 (K): C 175.464 175.464 175.257 0.207 RESID 115 (K): CA 55.246 55.246 55.767 -0.521 RESID 115 (K): CB 31.806 31.806 32.140 -0.334 RESID 115 (K): H 8.642 8.642 8.504 0.138 RESID 116 (L): N 125.258 125.258 120.500 4.758 RESID 116 (L): HA 4.742 4.742 4.383 0.359 RESID 116 (L): C 178.351 178.351 176.902 1.449 RESID 116 (L): CA 54.074 54.074 55.295 -1.221 RESID 116 (L): CB 44.112 44.112 42.832 1.280 RESID 116 (L): H 8.102 8.102 7.716 0.386 RESID 117 (T): N 114.811 114.811 111.054 3.757 RESID 117 (T): HA 4.744 4.744 4.574 0.170 RESID 117 (T): C 175.522 175.522 175.255 0.267 RESID 117 (T): CA 60.520 60.520 59.907 0.613 RESID 117 (T): CB 71.068 71.068 71.410 -0.342 RESID 117 (T): H 9.297 9.297 8.123 1.174 RESID 118 (D): N 121.232 121.232 126.257 -5.025 RESID 118 (D): C 178.644 178.644 177.728 0.916 RESID 118 (D): CA 57.590 57.590 57.228 0.361 RESID 118 (D): CB 39.424 39.424 39.966 -0.542 RESID 118 (D): H 8.967 8.967 8.982 -0.015 RESID 119 (E): N 119.357 119.357 119.073 0.284 RESID 119 (E): HA 4.051 4.051 4.018 0.033 RESID 119 (E): C 178.847 178.847 179.007 -0.160 RESID 119 (E): CA 59.934 59.934 58.887 1.047 RESID 119 (E): CB 28.876 28.876 29.181 -0.305 RESID 119 (E): H 8.679 8.679 8.548 0.131 RESID 120 (E): N 118.761 118.761 120.337 -1.576 RESID 120 (E): HA 4.003 4.003 4.187 -0.184 RESID 120 (E): C 179.996 179.996 178.832 1.164 RESID 120 (E): CA 59.348 59.348 58.714 0.634 RESID 120 (E): CB 30.048 30.048 29.378 0.670 RESID 120 (E): H 7.998 7.998 8.127 -0.129 RESID 121 (V): N 121.165 121.165 121.310 -0.145 RESID 121 (V): HA 3.439 3.439 3.613 -0.174 RESID 121 (V): C 177.489 177.489 177.529 -0.040 RESID 121 (V): CA 66.966 66.966 67.601 -0.635 RESID 121 (V): CB 31.220 31.220 31.585 -0.365 RESID 121 (V): H 8.051 8.051 8.471 -0.420 RESID 122 (D): N 119.507 119.507 118.063 1.444 RESID 122 (D): HA 4.338 4.338 4.234 0.104 RESID 122 (D): C 179.226 179.226 178.790 0.436 RESID 122 (D): CA 57.590 57.590 57.431 0.159 RESID 122 (D): CB 40.596 40.596 40.744 -0.148 RESID 122 (D): H 8.092 8.092 7.985 0.107 RESID 123 (E): N 119.871 119.871 119.323 0.548 RESID 123 (E): HA 4.033 4.033 4.133 -0.100 RESID 123 (E): C 178.612 178.612 178.439 0.173 RESID 123 (E): CA 59.348 59.348 58.373 0.975 RESID 123 (E): CB 29.462 29.462 29.379 0.083 RESID 123 (E): H 8.131 8.131 7.432 0.699 RESID 124 (M): N 119.395 119.395 120.786 -1.391 RESID 124 (M): CA 60.520 60.520 60.019 0.501 RESID 124 (M): CB 32.978 32.978 32.495 0.483 RESID 124 (M): H 7.781 7.781 8.272 -0.491 RESID 125 (I): HA 4.234 4.234 3.654 0.580 RESID 125 (I): C 177.530 177.530 177.987 -0.457 RESID 125 (I): CA 63.450 63.450 65.203 -1.753 RESID 125 (I): CB 35.908 35.908 37.562 -1.653 RESID 126 (R): N 118.403 118.403 119.315 -0.912 RESID 126 (R): HA 4.105 4.105 3.990 0.115 RESID 126 (R): C 178.928 178.928 178.359 0.569 RESID 126 (R): CA 59.934 59.934 58.828 1.106 RESID 126 (R): CB 30.414 30.414 29.349 1.065 RESID 126 (R): H 8.555 8.555 7.548 1.007 RESID 127 (E): N 116.347 116.347 117.230 -0.883 RESID 127 (E): HA 4.039 4.039 4.241 -0.202 RESID 127 (E): C 176.941 176.941 177.850 -0.909 RESID 127 (E): CA 58.762 58.762 58.028 0.734 RESID 127 (E): CB 30.048 30.048 29.994 0.054 RESID 127 (E): H 7.990 7.990 7.954 0.036 RESID 128 (A): N 117.251 117.251 120.982 -3.731 RESID 128 (A): HA 4.456 4.456 4.119 0.337 RESID 128 (A): C 177.757 177.757 177.833 -0.076 RESID 128 (A): CA 51.730 51.730 53.655 -1.925 RESID 128 (A): CB 21.844 21.844 19.370 2.474 RESID 128 (A): H 7.126 7.126 8.005 -0.879 RESID 129 (D): N 117.909 117.909 118.483 -0.574 RESID 129 (D): HA 4.502 4.502 4.418 0.084 RESID 129 (D): C 175.854 175.854 176.322 -0.468 RESID 129 (D): CA 54.074 54.074 55.490 -1.416 RESID 129 (D): CB 40.596 40.596 41.067 -0.471 RESID 129 (D): H 7.962 7.962 8.228 -0.266 RESID 130 (I): N 127.900 127.900 124.763 3.137 RESID 130 (I): C 177.995 177.995 177.117 0.878 RESID 130 (I): CA 63.450 63.450 62.568 0.882 RESID 130 (I): CB 38.838 38.838 38.491 0.347 RESID 130 (I): H 8.261 8.261 8.080 0.181 RESID 131 (D): N 116.678 116.678 118.196 -1.518 RESID 131 (D): HA 4.541 4.541 4.714 -0.173 RESID 131 (D): C 178.283 178.283 176.866 1.417 RESID 131 (D): CA 54.074 54.074 54.204 -0.130 RESID 131 (D): CB 40.010 40.010 40.812 -0.803 RESID 131 (D): H 8.372 8.372 8.394 -0.022 RESID 132 (G): N 108.866 108.866 109.140 -0.274 RESID 132 (G): C 175.365 175.365 174.790 0.575 RESID 132 (G): CA 47.628 47.628 46.204 1.424 RESID 132 (G): H 7.679 7.679 8.608 -0.929 RESID 133 (D): N 120.968 120.968 119.842 1.126 RESID 133 (D): HA 4.493 4.493 4.606 -0.113 RESID 133 (D): C 177.582 177.582 177.403 0.179 RESID 133 (D): CA 53.488 53.488 53.780 -0.292 RESID 133 (D): CB 40.010 40.010 42.771 -2.761 RESID 133 (D): H 8.415 8.415 8.513 -0.098 RESID 134 (G): N 112.821 112.821 109.555 3.266 RESID 134 (G): C 172.847 172.847 172.562 0.285 RESID 134 (G): CA 45.870 45.870 45.138 0.732 RESID 134 (G): H 10.300 10.300 8.607 1.693 RESID 135 (Q): N 115.391 115.391 118.740 -3.349 RESID 135 (Q): HA 5.003 5.003 4.785 0.218 RESID 135 (Q): C 175.019 175.019 175.007 0.012 RESID 135 (Q): CA 52.902 52.902 54.078 -1.176 RESID 135 (Q): CB 32.978 32.978 30.375 2.603 RESID 135 (Q): H 8.022 8.022 7.580 0.442 RESID 136 (V): N 125.596 125.596 125.484 0.112 RESID 136 (V): HA 5.134 5.134 4.348 0.786 RESID 136 (V): C 175.912 175.912 176.423 -0.511 RESID 136 (V): CA 61.613 61.613 61.484 0.129 RESID 136 (V): CB 33.694 33.694 32.503 1.191 RESID 136 (V): H 9.176 9.176 7.996 1.180 RESID 137 (N): N 129.229 129.229 127.046 2.183 RESID 137 (N): HA 5.371 5.371 4.776 0.595 RESID 137 (N): C 174.805 174.805 176.069 -1.264 RESID 137 (N): CA 51.144 51.144 53.055 -1.911 RESID 137 (N): CB 38.252 38.252 38.769 -0.517 RESID 137 (N): H 9.576 9.576 8.363 1.213 RESID 138 (Y): N 118.597 118.597 118.589 0.008 RESID 138 (Y): C 176.119 176.119 177.952 -1.833 RESID 138 (Y): CA 62.278 62.278 61.250 1.028 RESID 138 (Y): CB 37.666 37.666 38.100 -0.434 RESID 138 (Y): H 8.268 8.268 8.825 -0.557 RESID 139 (E): N 118.441 118.441 119.363 -0.922 RESID 139 (E): HA 4.123 4.123 4.083 0.040 RESID 139 (E): C 179.189 179.189 179.188 0.001 RESID 139 (E): CA 59.934 59.934 60.110 -0.176 RESID 139 (E): CB 28.876 28.876 29.202 -0.326 RESID 139 (E): H 8.087 8.087 9.052 -0.965 RESID 140 (E): N 120.992 120.992 119.247 1.745 RESID 140 (E): HA 3.914 3.914 4.055 -0.141 RESID 140 (E): C 179.328 179.328 178.859 0.469 RESID 140 (E): CA 58.762 58.762 59.178 -0.416 RESID 140 (E): CB 29.462 29.462 29.516 -0.054 RESID 140 (E): H 7.761 7.761 8.853 -1.092 RESID 141 (F): N 123.798 123.798 119.841 3.957 RESID 141 (F): C 176.843 176.843 176.744 0.099 RESID 141 (F): CA 61.692 61.692 60.819 0.873 RESID 141 (F): CB 39.917 39.917 39.958 -0.041 RESID 141 (F): H 8.529 8.529 7.664 0.865 RESID 142 (V): N 119.218 119.218 119.490 -0.272 RESID 142 (V): C 179.497 179.497 177.185 2.312 RESID 142 (V): CA 66.966 66.966 65.912 1.054 RESID 142 (V): CB 31.220 31.220 31.099 0.121 RESID 142 (V): H 8.672 8.672 8.822 -0.150 RESID 143 (Q): N 118.362 118.362 117.735 0.627 RESID 143 (Q): HA 3.845 3.845 4.060 -0.215 RESID 143 (Q): C 177.881 177.881 177.735 0.146 RESID 143 (Q): CA 58.762 58.762 58.017 0.745 RESID 143 (Q): CB 27.704 27.704 29.339 -1.635 RESID 143 (Q): H 7.550 7.550 7.655 -0.105 RESID 144 (M): N 116.720 116.720 116.077 0.643 RESID 144 (M): C 177.803 177.803 177.433 0.370 RESID 144 (M): CA 56.418 56.418 56.193 0.225 RESID 144 (M): CB 31.806 31.806 32.620 -0.814 RESID 144 (M): H 7.300 7.300 7.520 -0.220 RESID 145 (M): N 116.116 116.116 118.908 -2.792 RESID 145 (M): HA 4.115 4.115 4.022 0.093 RESID 145 (M): C 177.203 177.203 176.274 0.929 RESID 145 (M): CA 56.418 56.418 55.985 0.433 RESID 145 (M): CB 31.806 31.806 33.605 -1.799 RESID 145 (M): H 7.732 7.732 7.179 0.553 RESID 146 (T): N 108.868 108.868 115.067 -6.199 RESID 146 (T): HA 4.288 4.288 4.122 0.166 RESID 146 (T): C 174.154 174.154 174.552 -0.398 RESID 146 (T): CA 61.692 61.692 62.646 -0.954 RESID 146 (T): CB 69.896 69.896 68.872 1.024 RESID 146 (T): H 7.649 7.649 8.183 -0.534 RESID 147 (A): N 126.934 126.934 125.441 1.493 RESID 147 (A): HA 4.287 4.287 4.214 0.073 RESID 147 (A): C 176.686 176.686 176.446 0.240 RESID 147 (A): CA 52.902 52.902 53.110 -0.208 RESID 147 (A): CB 18.914 18.914 19.162 -0.248 RESID 147 (A): H 7.546 7.546 7.739 -0.193 N HA C CA CB H RESID 80 (D): -0.914 ----- 1.290 1.231 0.633 0.086 RESID 81 (S): 2.553 -0.144 0.032 -0.081 2.220 0.071 RESID 82 (E): -1.642 0.241 0.098 0.009 16.976 -0.501 RESID 83 (E): -0.359 ----- ----- 0.072 0.259 -0.016 RESID 84 (E): ----- 0.028 -0.492 0.111 0.031 ----- RESID 85 (I): 2.886 0.102 0.494 -0.295 -0.681 0.374 RESID 86 (R): 2.156 0.241 0.307 0.277 -0.309 1.011 RESID 87 (E): 0.351 -0.118 1.558 1.114 -0.042 0.354 RESID 88 (A): -1.144 -0.196 -2.825 0.390 -0.618 -0.160 RESID 89 (F): 0.684 0.919 -0.844 0.113 1.072 0.413 RESID 90 (R): -1.947 -0.235 -0.792 0.752 0.789 0.205 RESID 91 (V): -0.415 ----- -1.394 0.087 -0.456 -0.596 RESID 92 (F): -2.534 0.493 -1.176 -0.624 2.392 -0.925 RESID 93 (D): -2.955 -0.143 0.264 -1.793 -0.107 -0.745 RESID 94 (K): 4.193 -0.059 0.917 -0.508 -0.128 -0.789 RESID 95 (D): -1.474 -0.016 1.453 -1.070 -0.053 0.180 RESID 96 (G): 1.680 ----- -0.235 0.646 ----- 0.118 RESID 97 (N): 0.853 0.019 -0.572 0.110 -0.244 0.383 RESID 98 (G): 4.477 ----- 0.098 -1.338 ----- 2.149 RESID 99 (Y): 1.623 ----- 1.088 -0.061 1.104 -0.424 RESID 100 (I): 7.282 ----- 0.136 1.966 1.188 1.510 RESID 101 (S): 1.906 0.165 -0.046 0.117 1.379 0.169 RESID 102 (A): -3.237 -0.143 0.531 0.737 -0.880 0.443 RESID 103 (A): -1.367 0.274 2.086 0.282 0.130 0.561 RESID 104 (E): 1.901 -0.020 0.010 0.029 -0.431 0.225 RESID 105 (L): 1.548 -0.088 -0.598 0.331 0.331 1.257 RESID 106 (R): -0.199 0.065 -1.069 0.809 1.205 1.039 RESID 107 (H): 0.627 ----- -0.191 1.754 1.150 0.282 RESID 108 (V): -0.329 ----- 0.742 1.537 0.150 0.463 RESID 109 (M): -3.077 0.318 1.025 -3.041 -3.005 -0.226 RESID 110 (T): 2.520 ----- 1.774 0.365 -0.201 0.189 RESID 111 (N): 3.835 0.085 -0.609 0.585 -0.092 -0.002 RESID 112 (L): 0.236 0.232 -0.766 -1.135 -0.159 -0.174 RESID 113 (G): 3.164 ----- -0.353 0.769 ----- 0.315 RESID 114 (E): -0.585 0.139 -0.467 -1.490 0.175 0.133 RESID 115 (K): 2.790 -0.117 0.207 -0.521 -0.334 0.138 RESID 116 (L): 4.758 0.359 1.449 -1.221 1.280 0.386 RESID 117 (T): 3.757 0.170 0.267 0.613 -0.342 1.174 RESID 118 (D): -5.025 ----- 0.916 0.361 -0.542 -0.015 RESID 119 (E): 0.284 0.033 -0.160 1.047 -0.305 0.131 RESID 120 (E): -1.576 -0.184 1.164 0.634 0.670 -0.129 RESID 121 (V): -0.145 -0.174 -0.040 -0.635 -0.365 -0.420 RESID 122 (D): 1.444 0.104 0.436 0.159 -0.148 0.107 RESID 123 (E): 0.548 -0.100 0.173 0.975 0.083 0.699 RESID 124 (M): -1.391 ----- ----- 0.501 0.483 -0.491 RESID 125 (I): ----- 0.580 -0.457 -1.753 -1.653 ----- RESID 126 (R): -0.912 0.115 0.569 1.106 1.065 1.007 RESID 127 (E): -0.883 -0.202 -0.909 0.734 0.054 0.036 RESID 128 (A): -3.731 0.337 -0.076 -1.925 2.474 -0.879 RESID 129 (D): -0.574 0.084 -0.468 -1.416 -0.471 -0.266 RESID 130 (I): 3.137 ----- 0.878 0.882 0.347 0.181 RESID 131 (D): -1.518 -0.173 1.417 -0.130 -0.803 -0.022 RESID 132 (G): -0.274 ----- 0.575 1.424 ----- -0.929 RESID 133 (D): 1.126 -0.113 0.179 -0.292 -2.761 -0.098 RESID 134 (G): 3.266 ----- 0.285 0.732 ----- 1.693 RESID 135 (Q): -3.349 0.218 0.012 -1.176 2.603 0.442 RESID 136 (V): 0.112 0.786 -0.511 0.129 1.191 1.180 RESID 137 (N): 2.183 0.595 -1.264 -1.911 -0.517 1.213 RESID 138 (Y): 0.008 ----- -1.833 1.028 -0.434 -0.557 RESID 139 (E): -0.922 0.040 0.001 -0.176 -0.326 -0.965 RESID 140 (E): 1.745 -0.141 0.469 -0.416 -0.054 -1.092 RESID 141 (F): 3.957 ----- 0.099 0.873 -0.041 0.865 RESID 142 (V): -0.272 ----- 2.312 1.054 0.121 -0.150 RESID 143 (Q): 0.627 -0.215 0.146 0.745 -1.635 -0.105 RESID 144 (M): 0.643 ----- 0.370 0.225 -0.814 -0.220 RESID 145 (M): -2.792 0.093 0.929 0.433 -1.799 0.553 RESID 146 (T): -6.199 0.166 -0.398 -0.954 1.024 -0.534 RESID 147 (A): 1.493 0.073 0.240 -0.208 -0.248 -0.193 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 67 Average Difference: -0.368 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 58 Average Difference: -0.123 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 67 Average Difference: -0.121 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 69 Average Difference: -0.054 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 2.368 ppm Count: 64 Average Difference: -0.322 +/- 2.365 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 67 Average Difference: -0.157 +/- 0.661 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 116.516 -2.229 RESID 79 (T): HA 4.281 4.281 4.497 -0.216 RESID 79 (T): C 174.598 174.598 175.242 -0.644 RESID 79 (T): CA 62.278 62.278 61.996 0.282 RESID 79 (T): CB 69.310 69.310 69.955 -0.645 RESID 79 (T): H 8.299 8.299 8.086 0.213 RESID 80 (D): N 122.311 122.311 126.717 -4.406 RESID 80 (D): C 176.788 176.788 176.313 0.475 RESID 80 (D): CA 54.660 54.660 55.335 -0.675 RESID 80 (D): CB 41.182 41.182 40.905 0.277 RESID 80 (D): H 8.447 8.447 8.783 -0.336 RESID 81 (S): N 116.934 116.934 116.612 0.322 RESID 81 (S): HA 4.022 4.022 4.395 -0.373 RESID 81 (S): C 175.337 175.337 175.293 0.044 RESID 81 (S): CA 58.762 58.762 58.003 0.759 RESID 81 (S): CB 64.036 64.036 63.638 0.398 RESID 81 (S): H 8.351 8.351 8.020 0.331 RESID 82 (E): N 123.423 123.423 129.095 -5.672 RESID 82 (E): HA 4.112 4.112 3.990 0.122 RESID 82 (E): C 178.067 178.067 177.557 0.510 RESID 82 (E): CA 59.348 59.348 58.470 0.878 RESID 82 (E): CB 46.749 46.749 29.703 17.046 RESID 82 (E): H 8.588 8.588 9.091 -0.503 RESID 83 (E): N 118.987 118.987 120.772 -1.785 RESID 83 (E): CA 59.348 59.348 59.423 -0.075 RESID 83 (E): CB 29.462 29.462 29.202 0.260 RESID 83 (E): H 8.412 8.412 7.567 0.845 RESID 84 (E): HA 4.116 4.116 4.104 0.012 RESID 84 (E): C 178.969 178.969 179.033 -0.064 RESID 84 (E): CA 59.348 59.348 59.338 0.010 RESID 84 (E): CB 29.462 29.462 29.285 0.177 RESID 85 (I): N 121.839 121.839 118.983 2.856 RESID 85 (I): HA 3.917 3.917 3.782 0.135 RESID 85 (I): C 178.283 178.283 179.135 -0.852 RESID 85 (I): CA 65.208 65.208 65.083 0.125 RESID 85 (I): CB 37.080 37.080 37.851 -0.771 RESID 85 (I): H 8.001 8.001 8.085 -0.084 RESID 86 (R): N 121.328 121.328 120.137 1.191 RESID 86 (R): HA 4.260 4.260 4.129 0.131 RESID 86 (R): C 179.291 179.291 178.785 0.506 RESID 86 (R): CA 59.934 59.934 59.998 -0.064 RESID 86 (R): CB 29.462 29.462 29.941 -0.479 RESID 86 (R): H 8.544 8.544 8.500 0.044 RESID 87 (E): N 118.332 118.332 117.421 0.911 RESID 87 (E): HA 4.116 4.116 4.210 -0.094 RESID 87 (E): C 179.498 179.498 177.959 1.539 RESID 87 (E): CA 59.348 59.348 58.129 1.219 RESID 87 (E): CB 29.462 29.462 29.510 -0.048 RESID 87 (E): H 8.225 8.225 7.916 0.309 RESID 88 (A): N 121.839 121.839 123.925 -2.086 RESID 88 (A): HA 4.243 4.243 4.244 -0.001 RESID 88 (A): C 176.715 176.715 179.078 -2.363 RESID 88 (A): CA 55.246 55.246 55.045 0.201 RESID 88 (A): CB 18.136 18.136 18.544 -0.408 RESID 88 (A): H 8.001 8.001 8.272 -0.271 RESID 89 (F): N 118.794 118.794 117.534 1.260 RESID 89 (F): HA 4.934 4.934 3.920 1.014 RESID 89 (F): C 177.370 177.370 178.234 -0.864 RESID 89 (F): CA 62.278 62.278 62.378 -0.100 RESID 89 (F): CB 39.424 39.424 38.380 1.044 RESID 89 (F): H 8.630 8.630 7.780 0.850 RESID 90 (R): N 115.837 115.837 117.245 -1.408 RESID 90 (R): HA 3.862 3.862 4.108 -0.246 RESID 90 (R): C 177.590 177.590 178.182 -0.592 RESID 90 (R): CA 58.762 58.762 58.019 0.743 RESID 90 (R): CB 30.048 30.048 29.240 0.808 RESID 90 (R): H 7.891 7.891 7.692 0.199 RESID 91 (V): N 118.382 118.382 119.250 -0.868 RESID 91 (V): C 176.343 176.343 177.956 -1.613 RESID 91 (V): CA 65.794 65.794 65.834 -0.040 RESID 91 (V): CB 31.220 31.220 31.631 -0.411 RESID 91 (V): H 7.407 7.407 7.779 -0.371 RESID 92 (F): N 114.257 114.257 116.837 -2.580 RESID 92 (F): HA 4.661 4.661 4.192 0.469 RESID 92 (F): C 176.378 176.378 177.496 -1.118 RESID 92 (F): CA 59.934 59.934 60.720 -0.786 RESID 92 (F): CB 41.182 41.182 38.896 2.286 RESID 92 (F): H 6.892 6.892 8.089 -1.197 RESID 93 (D): N 116.288 116.288 119.450 -3.162 RESID 93 (D): HA 4.617 4.617 4.832 -0.215 RESID 93 (D): C 177.695 177.695 177.529 0.166 RESID 93 (D): CA 51.730 51.730 53.370 -1.641 RESID 93 (D): CB 38.838 38.838 38.892 -0.054 RESID 93 (D): H 7.847 7.847 8.571 -0.724 RESID 94 (K): N 125.440 125.440 121.007 4.433 RESID 94 (K): HA 3.889 3.889 3.917 -0.028 RESID 94 (K): C 178.290 178.290 177.445 0.845 RESID 94 (K): CA 58.762 58.762 59.223 -0.461 RESID 94 (K): CB 32.392 32.392 32.386 0.006 RESID 94 (K): H 7.662 7.662 8.504 -0.842 RESID 95 (D): N 114.292 114.292 115.716 -1.424 RESID 95 (D): HA 4.567 4.567 4.598 -0.031 RESID 95 (D): C 177.826 177.826 176.322 1.504 RESID 95 (D): CA 52.902 52.902 53.767 -0.865 RESID 95 (D): CB 39.424 39.424 39.593 -0.169 RESID 95 (D): H 8.336 8.336 8.100 0.236 RESID 96 (G): N 109.374 109.374 108.309 1.065 RESID 96 (G): C 175.145 175.145 175.401 -0.256 RESID 96 (G): CA 47.042 47.042 46.413 0.629 RESID 96 (G): H 7.797 7.797 8.087 -0.290 RESID 97 (N): N 119.964 119.964 118.719 1.245 RESID 97 (N): HA 4.670 4.670 4.599 0.071 RESID 97 (N): C 176.120 176.120 176.770 -0.650 RESID 97 (N): CA 52.316 52.316 52.769 -0.453 RESID 97 (N): CB 38.252 38.252 39.135 -0.883 RESID 97 (N): H 8.430 8.430 8.320 0.110 RESID 98 (G): N 112.726 112.726 108.561 4.165 RESID 98 (G): C 172.751 172.751 172.943 -0.192 RESID 98 (G): CA 44.698 44.698 45.172 -0.474 RESID 98 (G): H 10.638 10.638 8.979 1.659 RESID 99 (Y): N 116.415 116.415 116.709 -0.294 RESID 99 (Y): C 174.795 174.795 173.962 0.833 RESID 99 (Y): CA 56.418 56.418 57.180 -0.762 RESID 99 (Y): CB 42.940 42.940 42.000 0.940 RESID 99 (Y): H 7.708 7.708 8.049 -0.341 RESID 100 (I): N 127.488 127.488 121.802 5.686 RESID 100 (I): C 175.543 175.543 174.789 0.754 RESID 100 (I): CA 61.106 61.106 58.941 2.165 RESID 100 (I): CB 39.424 39.424 38.808 0.616 RESID 100 (I): H 10.197 10.197 8.305 1.892 RESID 101 (S): N 123.860 123.860 122.480 1.380 RESID 101 (S): HA 4.973 4.973 4.818 0.155 RESID 101 (S): C 175.300 175.300 175.389 -0.089 RESID 101 (S): CA 55.832 55.832 56.357 -0.525 RESID 101 (S): CB 66.966 66.966 65.425 1.541 RESID 101 (S): H 8.998 8.998 8.998 -0.000 RESID 102 (A): N 123.328 123.328 125.873 -2.545 RESID 102 (A): HA 3.938 3.938 4.143 -0.205 RESID 102 (A): C 179.324 179.324 178.807 0.517 RESID 102 (A): CA 55.832 55.832 55.125 0.707 RESID 102 (A): CB 17.742 17.742 18.683 -0.941 RESID 102 (A): H 9.377 9.377 9.011 0.366 RESID 103 (A): N 118.536 118.536 120.059 -1.523 RESID 103 (A): HA 4.054 4.054 4.075 -0.021 RESID 103 (A): C 181.535 181.535 179.628 1.907 RESID 103 (A): CA 55.246 55.246 55.145 0.100 RESID 103 (A): CB 18.328 18.328 18.319 0.009 RESID 103 (A): H 8.317 8.317 7.828 0.489 RESID 104 (E): N 120.419 120.419 118.585 1.834 RESID 104 (E): HA 4.033 4.033 4.010 0.023 RESID 104 (E): C 178.950 178.950 178.999 -0.049 RESID 104 (E): CA 59.348 59.348 59.396 -0.048 RESID 104 (E): CB 28.876 28.876 29.298 -0.422 RESID 104 (E): H 7.977 7.977 7.847 0.130 RESID 105 (L): N 120.658 120.658 119.246 1.412 RESID 105 (L): HA 4.178 4.178 4.250 -0.072 RESID 105 (L): C 178.402 178.402 179.064 -0.662 RESID 105 (L): CA 58.176 58.176 57.913 0.263 RESID 105 (L): CB 41.768 41.768 41.415 0.353 RESID 105 (L): H 8.500 8.500 7.337 1.163 RESID 106 (R): N 117.807 117.807 118.250 -0.443 RESID 106 (R): HA 4.042 4.042 3.944 0.098 RESID 106 (R): C 177.506 177.506 178.570 -1.064 RESID 106 (R): CA 59.934 59.934 59.334 0.600 RESID 106 (R): CB 30.634 30.634 29.429 1.205 RESID 106 (R): H 8.727 8.727 7.761 0.966 RESID 107 (H): N 119.849 119.849 119.925 -0.076 RESID 107 (H): C 177.862 177.862 177.580 0.282 RESID 107 (H): CA 59.934 59.934 59.813 0.121 RESID 107 (H): CB 30.634 30.634 30.463 0.171 RESID 107 (H): H 8.030 8.030 7.860 0.170 RESID 108 (V): N 119.784 119.784 120.739 -0.955 RESID 108 (V): C 178.437 178.437 178.082 0.355 RESID 108 (V): CA 66.966 66.966 66.251 0.715 RESID 108 (V): CB 31.806 31.806 31.779 0.027 RESID 108 (V): H 8.322 8.322 8.287 0.035 RESID 109 (M): N 115.699 115.699 117.612 -1.913 RESID 109 (M): HA 4.343 4.343 4.073 0.270 RESID 109 (M): C 179.296 179.296 178.678 0.618 RESID 109 (M): CA 57.004 57.004 58.359 -1.355 RESID 109 (M): CB 29.462 29.462 31.180 -1.718 RESID 109 (M): H 8.397 8.397 8.740 -0.343 RESID 110 (T): N 116.362 116.362 115.574 0.788 RESID 110 (T): C 178.290 178.290 176.753 1.537 RESID 110 (T): CA 66.380 66.380 66.604 -0.224 RESID 110 (T): CB 68.724 68.724 68.317 0.407 RESID 110 (T): H 8.296 8.296 7.948 0.348 RESID 111 (N): N 122.809 122.809 119.582 3.227 RESID 111 (N): HA 4.619 4.619 4.442 0.177 RESID 111 (N): C 176.698 176.698 177.584 -0.886 RESID 111 (N): CA 55.832 55.832 55.311 0.521 RESID 111 (N): CB 38.252 38.252 38.344 -0.092 RESID 111 (N): H 7.936 7.936 8.303 -0.367 RESID 112 (L): N 118.523 118.523 118.152 0.371 RESID 112 (L): HA 4.322 4.322 4.074 0.248 RESID 112 (L): C 177.205 177.205 177.935 -0.730 RESID 112 (L): CA 55.246 55.246 56.388 -1.142 RESID 112 (L): CB 42.354 42.354 42.450 -0.096 RESID 112 (L): H 7.815 7.815 8.113 -0.298 RESID 113 (G): N 107.203 107.203 104.510 2.693 RESID 113 (G): C 174.354 174.354 174.039 0.315 RESID 113 (G): CA 45.284 45.284 44.491 0.793 RESID 113 (G): H 7.853 7.853 7.626 0.227 RESID 114 (E): N 120.199 120.199 122.579 -2.380 RESID 114 (E): HA 4.435 4.435 4.252 0.183 RESID 114 (E): C 175.359 175.359 176.940 -1.581 RESID 114 (E): CA 54.660 54.660 55.809 -1.149 RESID 114 (E): CB 30.634 30.634 29.673 0.961 RESID 114 (E): H 7.909 7.909 8.132 -0.223 RESID 115 (K): N 124.425 124.425 126.553 -2.128 RESID 115 (K): HA 4.372 4.372 4.162 0.210 RESID 115 (K): C 175.464 175.464 175.645 -0.181 RESID 115 (K): CA 55.246 55.246 56.157 -0.911 RESID 115 (K): CB 31.806 31.806 30.519 1.287 RESID 115 (K): H 8.642 8.642 8.816 -0.174 RESID 116 (L): N 125.258 125.258 121.373 3.885 RESID 116 (L): HA 4.742 4.742 4.385 0.357 RESID 116 (L): C 178.351 178.351 176.574 1.777 RESID 116 (L): CA 54.074 54.074 55.336 -1.262 RESID 116 (L): CB 44.112 44.112 42.848 1.264 RESID 116 (L): H 8.102 8.102 8.159 -0.057 RESID 117 (T): N 114.811 114.811 114.230 0.581 RESID 117 (T): HA 4.744 4.744 4.587 0.157 RESID 117 (T): C 175.522 175.522 174.904 0.618 RESID 117 (T): CA 60.520 60.520 61.274 -0.754 RESID 117 (T): CB 71.068 71.068 71.267 -0.199 RESID 117 (T): H 9.297 9.297 8.384 0.913 RESID 118 (D): N 121.232 121.232 124.940 -3.708 RESID 118 (D): C 178.644 178.644 178.176 0.468 RESID 118 (D): CA 57.590 57.590 57.843 -0.253 RESID 118 (D): CB 39.424 39.424 40.437 -1.013 RESID 118 (D): H 8.967 8.967 8.972 -0.005 RESID 119 (E): N 119.357 119.357 118.831 0.526 RESID 119 (E): HA 4.051 4.051 4.124 -0.073 RESID 119 (E): C 178.847 178.847 178.987 -0.140 RESID 119 (E): CA 59.934 59.934 59.346 0.588 RESID 119 (E): CB 28.876 28.876 29.407 -0.531 RESID 119 (E): H 8.679 8.679 8.694 -0.015 RESID 120 (E): N 118.761 118.761 118.956 -0.195 RESID 120 (E): HA 4.003 4.003 4.197 -0.194 RESID 120 (E): C 179.996 179.996 178.854 1.142 RESID 120 (E): CA 59.348 59.348 58.629 0.719 RESID 120 (E): CB 30.048 30.048 29.213 0.835 RESID 120 (E): H 7.998 7.998 8.312 -0.314 RESID 121 (V): N 121.165 121.165 121.995 -0.830 RESID 121 (V): HA 3.439 3.439 3.636 -0.197 RESID 121 (V): C 177.489 177.489 177.916 -0.427 RESID 121 (V): CA 66.966 66.966 67.057 -0.091 RESID 121 (V): CB 31.220 31.220 31.829 -0.609 RESID 121 (V): H 8.051 8.051 8.404 -0.353 RESID 122 (D): N 119.507 119.507 118.049 1.458 RESID 122 (D): HA 4.338 4.338 4.277 0.061 RESID 122 (D): C 179.226 179.226 178.660 0.566 RESID 122 (D): CA 57.590 57.590 57.358 0.232 RESID 122 (D): CB 40.596 40.596 40.728 -0.132 RESID 122 (D): H 8.092 8.092 7.806 0.286 RESID 123 (E): N 119.871 119.871 119.532 0.339 RESID 123 (E): HA 4.033 4.033 4.164 -0.131 RESID 123 (E): C 178.612 178.612 178.761 -0.149 RESID 123 (E): CA 59.348 59.348 58.586 0.763 RESID 123 (E): CB 29.462 29.462 29.482 -0.020 RESID 123 (E): H 8.131 8.131 7.456 0.675 RESID 124 (M): N 119.395 119.395 119.787 -0.392 RESID 124 (M): CA 60.520 60.520 60.493 0.027 RESID 124 (M): CB 32.978 32.978 32.683 0.295 RESID 124 (M): H 7.781 7.781 8.406 -0.625 RESID 125 (I): HA 4.234 4.234 3.697 0.537 RESID 125 (I): C 177.530 177.530 178.125 -0.595 RESID 125 (I): CA 63.450 63.450 65.237 -1.786 RESID 125 (I): CB 35.908 35.908 37.439 -1.531 RESID 126 (R): N 118.403 118.403 119.269 -0.866 RESID 126 (R): HA 4.105 4.105 3.969 0.136 RESID 126 (R): C 178.928 178.928 178.137 0.791 RESID 126 (R): CA 59.934 59.934 59.003 0.931 RESID 126 (R): CB 30.414 30.414 29.683 0.731 RESID 126 (R): H 8.555 8.555 7.666 0.889 RESID 127 (E): N 116.347 116.347 117.138 -0.791 RESID 127 (E): HA 4.039 4.039 4.199 -0.160 RESID 127 (E): C 176.941 176.941 177.788 -0.847 RESID 127 (E): CA 58.762 58.762 58.484 0.278 RESID 127 (E): CB 30.048 30.048 30.208 -0.160 RESID 127 (E): H 7.990 7.990 7.913 0.077 RESID 128 (A): N 117.251 117.251 121.276 -4.025 RESID 128 (A): HA 4.456 4.456 4.140 0.316 RESID 128 (A): C 177.757 177.757 177.791 -0.034 RESID 128 (A): CA 51.730 51.730 53.566 -1.836 RESID 128 (A): CB 21.844 21.844 19.382 2.462 RESID 128 (A): H 7.126 7.126 7.857 -0.731 RESID 129 (D): N 117.909 117.909 118.210 -0.301 RESID 129 (D): HA 4.502 4.502 4.611 -0.109 RESID 129 (D): C 175.854 175.854 176.394 -0.540 RESID 129 (D): CA 54.074 54.074 55.452 -1.377 RESID 129 (D): CB 40.596 40.596 41.478 -0.882 RESID 129 (D): H 7.962 7.962 8.383 -0.421 RESID 130 (I): N 127.900 127.900 124.015 3.885 RESID 130 (I): C 177.995 177.995 177.178 0.817 RESID 130 (I): CA 63.450 63.450 61.450 2.000 RESID 130 (I): CB 38.838 38.838 38.257 0.581 RESID 130 (I): H 8.261 8.261 8.186 0.075 RESID 131 (D): N 116.678 116.678 119.188 -2.510 RESID 131 (D): HA 4.541 4.541 4.732 -0.192 RESID 131 (D): C 178.283 178.283 177.421 0.862 RESID 131 (D): CA 54.074 54.074 53.402 0.672 RESID 131 (D): CB 40.010 40.010 42.042 -2.032 RESID 131 (D): H 8.372 8.372 8.252 0.120 RESID 132 (G): N 108.866 108.866 109.838 -0.972 RESID 132 (G): C 175.365 175.365 174.691 0.674 RESID 132 (G): CA 47.628 47.628 46.183 1.445 RESID 132 (G): H 7.679 7.679 8.754 -1.075 RESID 133 (D): N 120.968 120.968 118.615 2.353 RESID 133 (D): HA 4.493 4.493 4.669 -0.176 RESID 133 (D): C 177.582 177.582 177.456 0.126 RESID 133 (D): CA 53.488 53.488 52.461 1.028 RESID 133 (D): CB 40.010 40.010 40.233 -0.223 RESID 133 (D): H 8.415 8.415 8.258 0.157 RESID 134 (G): N 112.821 112.821 108.601 4.220 RESID 134 (G): C 172.847 172.847 173.323 -0.476 RESID 134 (G): CA 45.870 45.870 45.949 -0.079 RESID 134 (G): H 10.300 10.300 8.439 1.861 RESID 135 (Q): N 115.391 115.391 118.084 -2.693 RESID 135 (Q): HA 5.003 5.003 5.138 -0.135 RESID 135 (Q): C 175.019 175.019 174.259 0.760 RESID 135 (Q): CA 52.902 52.902 54.067 -1.165 RESID 135 (Q): CB 32.978 32.978 33.022 -0.043 RESID 135 (Q): H 8.022 8.022 7.381 0.641 RESID 136 (V): N 125.596 125.596 118.880 6.716 RESID 136 (V): HA 5.134 5.134 4.736 0.398 RESID 136 (V): C 175.912 175.912 175.374 0.538 RESID 136 (V): CA 61.613 61.613 59.215 2.398 RESID 136 (V): CB 33.694 33.694 34.718 -1.024 RESID 136 (V): H 9.176 9.176 8.376 0.800 RESID 137 (N): N 129.229 129.229 124.456 4.773 RESID 137 (N): HA 5.371 5.371 4.705 0.666 RESID 137 (N): C 174.805 174.805 176.781 -1.976 RESID 137 (N): CA 51.144 51.144 53.617 -2.473 RESID 137 (N): CB 38.252 38.252 38.671 -0.419 RESID 137 (N): H 9.576 9.576 8.363 1.213 RESID 138 (Y): N 118.597 118.597 119.140 -0.543 RESID 138 (Y): C 176.119 176.119 177.635 -1.516 RESID 138 (Y): CA 62.278 62.278 61.531 0.747 RESID 138 (Y): CB 37.666 37.666 38.130 -0.465 RESID 138 (Y): H 8.268 8.268 8.805 -0.537 RESID 139 (E): N 118.441 118.441 119.979 -1.538 RESID 139 (E): HA 4.123 4.123 4.058 0.065 RESID 139 (E): C 179.189 179.189 178.790 0.399 RESID 139 (E): CA 59.934 59.934 59.918 0.016 RESID 139 (E): CB 28.876 28.876 28.562 0.314 RESID 139 (E): H 8.087 8.087 9.155 -1.068 RESID 140 (E): N 120.992 120.992 117.953 3.039 RESID 140 (E): HA 3.914 3.914 4.088 -0.174 RESID 140 (E): C 179.328 179.328 179.008 0.320 RESID 140 (E): CA 58.762 58.762 59.292 -0.530 RESID 140 (E): CB 29.462 29.462 29.216 0.246 RESID 140 (E): H 7.761 7.761 8.894 -1.133 RESID 141 (F): N 123.798 123.798 119.148 4.650 RESID 141 (F): C 176.843 176.843 176.489 0.354 RESID 141 (F): CA 61.692 61.692 60.956 0.736 RESID 141 (F): CB 39.917 39.917 39.620 0.298 RESID 141 (F): H 8.529 8.529 7.488 1.041 RESID 142 (V): N 119.218 119.218 119.595 -0.377 RESID 142 (V): C 179.497 179.497 177.899 1.598 RESID 142 (V): CA 66.966 66.966 65.609 1.357 RESID 142 (V): CB 31.220 31.220 31.309 -0.089 RESID 142 (V): H 8.672 8.672 8.693 -0.021 RESID 143 (Q): N 118.362 118.362 120.216 -1.854 RESID 143 (Q): HA 3.845 3.845 4.032 -0.187 RESID 143 (Q): C 177.881 177.881 178.604 -0.723 RESID 143 (Q): CA 58.762 58.762 58.727 0.035 RESID 143 (Q): CB 27.704 27.704 28.743 -1.039 RESID 143 (Q): H 7.550 7.550 8.306 -0.756 RESID 144 (M): N 116.720 116.720 118.820 -2.100 RESID 144 (M): C 177.803 177.803 178.762 -0.959 RESID 144 (M): CA 56.418 56.418 58.476 -2.058 RESID 144 (M): CB 31.806 31.806 32.590 -0.784 RESID 144 (M): H 7.300 7.300 7.599 -0.299 RESID 145 (M): N 116.116 116.116 118.333 -2.217 RESID 145 (M): HA 4.115 4.115 4.127 -0.012 RESID 145 (M): C 177.203 177.203 176.477 0.726 RESID 145 (M): CA 56.418 56.418 57.970 -1.552 RESID 145 (M): CB 31.806 31.806 32.906 -1.100 RESID 145 (M): H 7.732 7.732 7.429 0.303 RESID 146 (T): N 108.868 108.868 108.856 0.012 RESID 146 (T): HA 4.288 4.288 4.491 -0.203 RESID 146 (T): C 174.154 174.154 174.093 0.061 RESID 146 (T): CA 61.692 61.692 59.988 1.704 RESID 146 (T): CB 69.896 69.896 69.366 0.530 RESID 146 (T): H 7.649 7.649 7.239 0.410 RESID 147 (A): N 126.934 126.934 124.507 2.427 RESID 147 (A): HA 4.287 4.287 4.110 0.177 RESID 147 (A): C 176.686 176.686 178.243 -1.557 RESID 147 (A): CA 52.902 52.902 52.739 0.163 RESID 147 (A): CB 18.914 18.914 19.373 -0.459 RESID 147 (A): H 7.546 7.546 7.301 0.245 N HA C CA CB H RESID 80 (D): -4.406 ----- 0.475 -0.675 0.277 -0.336 RESID 81 (S): 0.322 -0.373 0.044 0.759 0.398 0.331 RESID 82 (E): -5.672 0.122 0.510 0.878 17.046 -0.503 RESID 83 (E): -1.785 ----- ----- -0.075 0.260 0.845 RESID 84 (E): ----- 0.012 -0.064 0.010 0.177 ----- RESID 85 (I): 2.856 0.135 -0.852 0.125 -0.771 -0.084 RESID 86 (R): 1.191 0.131 0.506 -0.064 -0.479 0.044 RESID 87 (E): 0.911 -0.094 1.539 1.219 -0.048 0.309 RESID 88 (A): -2.086 -0.001 -2.363 0.201 -0.408 -0.271 RESID 89 (F): 1.260 1.014 -0.864 -0.100 1.044 0.850 RESID 90 (R): -1.408 -0.246 -0.592 0.743 0.808 0.199 RESID 91 (V): -0.868 ----- -1.613 -0.040 -0.411 -0.371 RESID 92 (F): -2.580 0.469 -1.118 -0.786 2.286 -1.197 RESID 93 (D): -3.162 -0.215 0.166 -1.641 -0.054 -0.724 RESID 94 (K): 4.433 -0.028 0.845 -0.461 0.006 -0.842 RESID 95 (D): -1.424 -0.031 1.504 -0.865 -0.169 0.236 RESID 96 (G): 1.065 ----- -0.256 0.629 ----- -0.290 RESID 97 (N): 1.245 0.071 -0.650 -0.453 -0.883 0.110 RESID 98 (G): 4.165 ----- -0.192 -0.474 ----- 1.659 RESID 99 (Y): -0.294 ----- 0.833 -0.762 0.940 -0.341 RESID 100 (I): 5.686 ----- 0.754 2.165 0.616 1.892 RESID 101 (S): 1.380 0.155 -0.089 -0.525 1.541 -0.000 RESID 102 (A): -2.545 -0.205 0.517 0.707 -0.941 0.366 RESID 103 (A): -1.523 -0.021 1.907 0.100 0.009 0.489 RESID 104 (E): 1.834 0.023 -0.049 -0.048 -0.422 0.130 RESID 105 (L): 1.412 -0.072 -0.662 0.263 0.353 1.163 RESID 106 (R): -0.443 0.098 -1.064 0.600 1.205 0.966 RESID 107 (H): -0.076 ----- 0.282 0.121 0.171 0.170 RESID 108 (V): -0.955 ----- 0.355 0.715 0.027 0.035 RESID 109 (M): -1.913 0.270 0.618 -1.355 -1.718 -0.343 RESID 110 (T): 0.788 ----- 1.537 -0.224 0.407 0.348 RESID 111 (N): 3.227 0.177 -0.886 0.521 -0.092 -0.367 RESID 112 (L): 0.371 0.248 -0.730 -1.142 -0.096 -0.298 RESID 113 (G): 2.693 ----- 0.315 0.793 ----- 0.227 RESID 114 (E): -2.380 0.183 -1.581 -1.149 0.961 -0.223 RESID 115 (K): -2.128 0.210 -0.181 -0.911 1.287 -0.174 RESID 116 (L): 3.885 0.357 1.777 -1.262 1.264 -0.057 RESID 117 (T): 0.581 0.157 0.618 -0.754 -0.199 0.913 RESID 118 (D): -3.708 ----- 0.468 -0.253 -1.013 -0.005 RESID 119 (E): 0.526 -0.073 -0.140 0.588 -0.531 -0.015 RESID 120 (E): -0.195 -0.194 1.142 0.719 0.835 -0.314 RESID 121 (V): -0.830 -0.197 -0.427 -0.091 -0.609 -0.353 RESID 122 (D): 1.458 0.061 0.566 0.232 -0.132 0.286 RESID 123 (E): 0.339 -0.131 -0.149 0.763 -0.020 0.675 RESID 124 (M): -0.392 ----- ----- 0.027 0.295 -0.625 RESID 125 (I): ----- 0.537 -0.595 -1.786 -1.531 ----- RESID 126 (R): -0.866 0.136 0.791 0.931 0.731 0.889 RESID 127 (E): -0.791 -0.160 -0.847 0.278 -0.160 0.077 RESID 128 (A): -4.025 0.316 -0.034 -1.836 2.462 -0.731 RESID 129 (D): -0.301 -0.109 -0.540 -1.377 -0.882 -0.421 RESID 130 (I): 3.885 ----- 0.817 2.000 0.581 0.075 RESID 131 (D): -2.510 -0.192 0.862 0.672 -2.032 0.120 RESID 132 (G): -0.972 ----- 0.674 1.445 ----- -1.075 RESID 133 (D): 2.353 -0.176 0.126 1.028 -0.223 0.157 RESID 134 (G): 4.220 ----- -0.476 -0.079 ----- 1.861 RESID 135 (Q): -2.693 -0.135 0.760 -1.165 -0.043 0.641 RESID 136 (V): 6.716 0.398 0.538 2.398 -1.024 0.800 RESID 137 (N): 4.773 0.666 -1.976 -2.473 -0.419 1.213 RESID 138 (Y): -0.543 ----- -1.516 0.747 -0.465 -0.537 RESID 139 (E): -1.538 0.065 0.399 0.016 0.314 -1.068 RESID 140 (E): 3.039 -0.174 0.320 -0.530 0.246 -1.133 RESID 141 (F): 4.650 ----- 0.354 0.736 0.298 1.041 RESID 142 (V): -0.377 ----- 1.598 1.357 -0.089 -0.021 RESID 143 (Q): -1.854 -0.187 -0.723 0.035 -1.039 -0.756 RESID 144 (M): -2.100 ----- -0.959 -2.058 -0.784 -0.299 RESID 145 (M): -2.217 -0.012 0.726 -1.552 -1.100 0.303 RESID 146 (T): 0.012 -0.203 0.061 1.704 0.530 0.410 RESID 147 (A): 2.427 0.177 -1.557 0.163 -0.459 0.245 DATA CS_STAT_INFO N RMS: 2.570 ppm Count: 67 Average Difference: -0.148 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 58 Average Difference: -0.095 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 67 Average Difference: -0.014 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 69 Average Difference: 0.004 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 2.290 ppm Count: 64 Average Difference: -0.273 +/- 2.292 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 67 Average Difference: -0.097 +/- 0.671 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 116.246 -1.959 RESID 79 (T): HA 4.281 4.281 4.161 0.120 RESID 79 (T): C 174.598 174.598 175.137 -0.539 RESID 79 (T): CA 62.278 62.278 64.171 -1.893 RESID 79 (T): CB 69.310 69.310 69.263 0.047 RESID 79 (T): H 8.299 8.299 8.359 -0.060 RESID 80 (D): N 122.311 122.311 120.445 1.866 RESID 80 (D): C 176.788 176.788 177.481 -0.693 RESID 80 (D): CA 54.660 54.660 54.687 -0.027 RESID 80 (D): CB 41.182 41.182 41.147 0.035 RESID 80 (D): H 8.447 8.447 8.356 0.091 RESID 81 (S): N 116.934 116.934 113.786 3.148 RESID 81 (S): HA 4.022 4.022 4.006 0.016 RESID 81 (S): C 175.337 175.337 175.505 -0.168 RESID 81 (S): CA 58.762 58.762 60.562 -1.800 RESID 81 (S): CB 64.036 64.036 61.717 2.319 RESID 81 (S): H 8.351 8.351 8.426 -0.075 RESID 82 (E): N 123.423 123.423 120.914 2.509 RESID 82 (E): HA 4.112 4.112 3.962 0.150 RESID 82 (E): C 178.067 178.067 178.121 -0.054 RESID 82 (E): CA 59.348 59.348 59.825 -0.477 RESID 82 (E): CB 46.749 46.749 29.591 17.158 RESID 82 (E): H 8.588 8.588 8.581 0.007 RESID 83 (E): N 118.987 118.987 117.670 1.317 RESID 83 (E): CA 59.348 59.348 59.328 0.021 RESID 83 (E): CB 29.462 29.462 28.739 0.723 RESID 83 (E): H 8.412 8.412 8.738 -0.326 RESID 84 (E): HA 4.116 4.116 4.089 0.027 RESID 84 (E): C 178.969 178.969 179.232 -0.263 RESID 84 (E): CA 59.348 59.348 59.319 0.029 RESID 84 (E): CB 29.462 29.462 29.260 0.202 RESID 85 (I): N 121.839 121.839 118.637 3.202 RESID 85 (I): HA 3.917 3.917 3.772 0.145 RESID 85 (I): C 178.283 178.283 178.844 -0.561 RESID 85 (I): CA 65.208 65.208 65.396 -0.188 RESID 85 (I): CB 37.080 37.080 37.937 -0.857 RESID 85 (I): H 8.001 8.001 7.756 0.245 RESID 86 (R): N 121.328 121.328 120.042 1.286 RESID 86 (R): HA 4.260 4.260 4.124 0.136 RESID 86 (R): C 179.291 179.291 178.662 0.629 RESID 86 (R): CA 59.934 59.934 60.061 -0.127 RESID 86 (R): CB 29.462 29.462 29.962 -0.500 RESID 86 (R): H 8.544 8.544 7.825 0.719 RESID 87 (E): N 118.332 118.332 118.110 0.222 RESID 87 (E): HA 4.116 4.116 4.169 -0.053 RESID 87 (E): C 179.498 179.498 178.519 0.979 RESID 87 (E): CA 59.348 59.348 58.598 0.750 RESID 87 (E): CB 29.462 29.462 29.397 0.065 RESID 87 (E): H 8.225 8.225 8.395 -0.170 RESID 88 (A): N 121.839 121.839 122.888 -1.049 RESID 88 (A): HA 4.243 4.243 4.368 -0.125 RESID 88 (A): C 176.715 176.715 179.342 -2.627 RESID 88 (A): CA 55.246 55.246 54.861 0.385 RESID 88 (A): CB 18.136 18.136 18.642 -0.506 RESID 88 (A): H 8.001 8.001 8.239 -0.238 RESID 89 (F): N 118.794 118.794 118.980 -0.186 RESID 89 (F): HA 4.934 4.934 4.046 0.888 RESID 89 (F): C 177.370 177.370 178.226 -0.856 RESID 89 (F): CA 62.278 62.278 62.963 -0.685 RESID 89 (F): CB 39.424 39.424 38.578 0.846 RESID 89 (F): H 8.630 8.630 8.022 0.608 RESID 90 (R): N 115.837 115.837 118.476 -2.639 RESID 90 (R): HA 3.862 3.862 4.070 -0.208 RESID 90 (R): C 177.590 177.590 178.339 -0.749 RESID 90 (R): CA 58.762 58.762 58.475 0.287 RESID 90 (R): CB 30.048 30.048 29.162 0.886 RESID 90 (R): H 7.891 7.891 7.713 0.178 RESID 91 (V): N 118.382 118.382 118.547 -0.165 RESID 91 (V): C 176.343 176.343 178.027 -1.684 RESID 91 (V): CA 65.794 65.794 65.589 0.205 RESID 91 (V): CB 31.220 31.220 31.549 -0.329 RESID 91 (V): H 7.407 7.407 7.233 0.174 RESID 92 (F): N 114.257 114.257 117.198 -2.941 RESID 92 (F): HA 4.661 4.661 4.189 0.472 RESID 92 (F): C 176.378 176.378 177.648 -1.270 RESID 92 (F): CA 59.934 59.934 60.788 -0.854 RESID 92 (F): CB 41.182 41.182 38.900 2.283 RESID 92 (F): H 6.892 6.892 8.247 -1.355 RESID 93 (D): N 116.288 116.288 119.759 -3.471 RESID 93 (D): HA 4.617 4.617 4.813 -0.196 RESID 93 (D): C 177.695 177.695 177.405 0.290 RESID 93 (D): CA 51.730 51.730 53.428 -1.698 RESID 93 (D): CB 38.838 38.838 38.969 -0.131 RESID 93 (D): H 7.847 7.847 8.811 -0.964 RESID 94 (K): N 125.440 125.440 121.060 4.380 RESID 94 (K): HA 3.889 3.889 3.915 -0.026 RESID 94 (K): C 178.290 178.290 177.123 1.167 RESID 94 (K): CA 58.762 58.762 59.103 -0.341 RESID 94 (K): CB 32.392 32.392 32.450 -0.058 RESID 94 (K): H 7.662 7.662 8.414 -0.752 RESID 95 (D): N 114.292 114.292 115.859 -1.567 RESID 95 (D): HA 4.567 4.567 4.608 -0.041 RESID 95 (D): C 177.826 177.826 176.266 1.560 RESID 95 (D): CA 52.902 52.902 53.655 -0.753 RESID 95 (D): CB 39.424 39.424 39.494 -0.070 RESID 95 (D): H 8.336 8.336 8.069 0.267 RESID 96 (G): N 109.374 109.374 107.255 2.119 RESID 96 (G): C 175.145 175.145 175.103 0.042 RESID 96 (G): CA 47.042 47.042 46.249 0.793 RESID 96 (G): H 7.797 7.797 8.127 -0.330 RESID 97 (N): N 119.964 119.964 117.642 2.322 RESID 97 (N): HA 4.670 4.670 4.695 -0.025 RESID 97 (N): C 176.120 176.120 176.472 -0.352 RESID 97 (N): CA 52.316 52.316 52.592 -0.276 RESID 97 (N): CB 38.252 38.252 39.246 -0.994 RESID 97 (N): H 8.430 8.430 8.576 -0.146 RESID 98 (G): N 112.726 112.726 107.652 5.074 RESID 98 (G): C 172.751 172.751 172.746 0.005 RESID 98 (G): CA 44.698 44.698 45.458 -0.760 RESID 98 (G): H 10.638 10.638 8.918 1.720 RESID 99 (Y): N 116.415 116.415 115.664 0.751 RESID 99 (Y): C 174.795 174.795 173.467 1.328 RESID 99 (Y): CA 56.418 56.418 56.991 -0.573 RESID 99 (Y): CB 42.940 42.940 42.009 0.931 RESID 99 (Y): H 7.708 7.708 7.479 0.229 RESID 100 (I): N 127.488 127.488 120.417 7.071 RESID 100 (I): C 175.543 175.543 175.077 0.466 RESID 100 (I): CA 61.106 61.106 58.648 2.458 RESID 100 (I): CB 39.424 39.424 37.865 1.559 RESID 100 (I): H 10.197 10.197 8.183 2.014 RESID 101 (S): N 123.860 123.860 121.692 2.168 RESID 101 (S): HA 4.973 4.973 4.957 0.016 RESID 101 (S): C 175.300 175.300 175.647 -0.347 RESID 101 (S): CA 55.832 55.832 56.038 -0.206 RESID 101 (S): CB 66.966 66.966 65.258 1.708 RESID 101 (S): H 8.998 8.998 8.867 0.131 RESID 102 (A): N 123.328 123.328 127.681 -4.353 RESID 102 (A): HA 3.938 3.938 4.060 -0.122 RESID 102 (A): C 179.324 179.324 178.779 0.545 RESID 102 (A): CA 55.832 55.832 55.310 0.522 RESID 102 (A): CB 17.742 17.742 18.662 -0.920 RESID 102 (A): H 9.377 9.377 9.076 0.301 RESID 103 (A): N 118.536 118.536 119.615 -1.079 RESID 103 (A): HA 4.054 4.054 4.074 -0.020 RESID 103 (A): C 181.535 181.535 179.847 1.688 RESID 103 (A): CA 55.246 55.246 54.928 0.318 RESID 103 (A): CB 18.328 18.328 18.337 -0.009 RESID 103 (A): H 8.317 8.317 8.044 0.273 RESID 104 (E): N 120.419 120.419 118.601 1.818 RESID 104 (E): HA 4.033 4.033 4.041 -0.008 RESID 104 (E): C 178.950 178.950 179.028 -0.078 RESID 104 (E): CA 59.348 59.348 59.299 0.049 RESID 104 (E): CB 28.876 28.876 29.450 -0.574 RESID 104 (E): H 7.977 7.977 7.695 0.282 RESID 105 (L): N 120.658 120.658 119.136 1.522 RESID 105 (L): HA 4.178 4.178 4.243 -0.065 RESID 105 (L): C 178.402 178.402 179.148 -0.746 RESID 105 (L): CA 58.176 58.176 57.904 0.272 RESID 105 (L): CB 41.768 41.768 41.403 0.365 RESID 105 (L): H 8.500 8.500 7.357 1.143 RESID 106 (R): N 117.807 117.807 117.718 0.089 RESID 106 (R): HA 4.042 4.042 3.932 0.110 RESID 106 (R): C 177.506 177.506 178.414 -0.908 RESID 106 (R): CA 59.934 59.934 59.436 0.498 RESID 106 (R): CB 30.634 30.634 29.410 1.224 RESID 106 (R): H 8.727 8.727 7.705 1.022 RESID 107 (H): N 119.849 119.849 119.923 -0.074 RESID 107 (H): C 177.862 177.862 177.531 0.331 RESID 107 (H): CA 59.934 59.934 59.757 0.177 RESID 107 (H): CB 30.634 30.634 30.547 0.088 RESID 107 (H): H 8.030 8.030 7.862 0.168 RESID 108 (V): N 119.784 119.784 120.205 -0.421 RESID 108 (V): C 178.437 178.437 177.842 0.595 RESID 108 (V): CA 66.966 66.966 66.886 0.080 RESID 108 (V): CB 31.806 31.806 31.777 0.029 RESID 108 (V): H 8.322 8.322 8.426 -0.104 RESID 109 (M): N 115.699 115.699 117.372 -1.673 RESID 109 (M): HA 4.343 4.343 4.069 0.274 RESID 109 (M): C 179.296 179.296 178.723 0.573 RESID 109 (M): CA 57.004 57.004 58.538 -1.534 RESID 109 (M): CB 29.462 29.462 31.464 -2.002 RESID 109 (M): H 8.397 8.397 8.132 0.265 RESID 110 (T): N 116.362 116.362 115.084 1.278 RESID 110 (T): C 178.290 178.290 176.669 1.621 RESID 110 (T): CA 66.380 66.380 66.690 -0.310 RESID 110 (T): CB 68.724 68.724 68.061 0.663 RESID 110 (T): H 8.296 8.296 7.833 0.463 RESID 111 (N): N 122.809 122.809 119.929 2.880 RESID 111 (N): HA 4.619 4.619 4.480 0.139 RESID 111 (N): C 176.698 176.698 177.649 -0.951 RESID 111 (N): CA 55.832 55.832 55.486 0.346 RESID 111 (N): CB 38.252 38.252 38.880 -0.628 RESID 111 (N): H 7.936 7.936 8.207 -0.271 RESID 112 (L): N 118.523 118.523 117.956 0.567 RESID 112 (L): HA 4.322 4.322 4.101 0.221 RESID 112 (L): C 177.205 177.205 177.814 -0.609 RESID 112 (L): CA 55.246 55.246 56.584 -1.338 RESID 112 (L): CB 42.354 42.354 42.505 -0.151 RESID 112 (L): H 7.815 7.815 8.291 -0.476 RESID 113 (G): N 107.203 107.203 104.796 2.407 RESID 113 (G): C 174.354 174.354 173.637 0.717 RESID 113 (G): CA 45.284 45.284 44.399 0.885 RESID 113 (G): H 7.853 7.853 7.504 0.349 RESID 114 (E): N 120.199 120.199 121.457 -1.258 RESID 114 (E): HA 4.435 4.435 4.565 -0.130 RESID 114 (E): C 175.359 175.359 175.518 -0.159 RESID 114 (E): CA 54.660 54.660 53.741 0.919 RESID 114 (E): CB 30.634 30.634 31.361 -0.727 RESID 114 (E): H 7.909 7.909 8.444 -0.535 RESID 115 (K): N 124.425 124.425 127.149 -2.724 RESID 115 (K): HA 4.372 4.372 4.171 0.201 RESID 115 (K): C 175.464 175.464 176.211 -0.747 RESID 115 (K): CA 55.246 55.246 56.163 -0.917 RESID 115 (K): CB 31.806 31.806 31.574 0.232 RESID 115 (K): H 8.642 8.642 8.680 -0.038 RESID 116 (L): N 125.258 125.258 125.551 -0.293 RESID 116 (L): HA 4.742 4.742 4.367 0.375 RESID 116 (L): C 178.351 178.351 176.848 1.503 RESID 116 (L): CA 54.074 54.074 54.783 -0.709 RESID 116 (L): CB 44.112 44.112 43.289 0.823 RESID 116 (L): H 8.102 8.102 7.878 0.224 RESID 117 (T): N 114.811 114.811 110.616 4.195 RESID 117 (T): HA 4.744 4.744 4.559 0.185 RESID 117 (T): C 175.522 175.522 174.973 0.549 RESID 117 (T): CA 60.520 60.520 60.623 -0.103 RESID 117 (T): CB 71.068 71.068 71.403 -0.335 RESID 117 (T): H 9.297 9.297 8.491 0.806 RESID 118 (D): N 121.232 121.232 125.169 -3.937 RESID 118 (D): C 178.644 178.644 178.276 0.368 RESID 118 (D): CA 57.590 57.590 57.582 0.008 RESID 118 (D): CB 39.424 39.424 40.480 -1.056 RESID 118 (D): H 8.967 8.967 9.047 -0.080 RESID 119 (E): N 119.357 119.357 118.469 0.888 RESID 119 (E): HA 4.051 4.051 4.074 -0.023 RESID 119 (E): C 178.847 178.847 179.074 -0.227 RESID 119 (E): CA 59.934 59.934 59.663 0.271 RESID 119 (E): CB 28.876 28.876 29.430 -0.554 RESID 119 (E): H 8.679 8.679 8.809 -0.130 RESID 120 (E): N 118.761 118.761 119.804 -1.043 RESID 120 (E): HA 4.003 4.003 4.087 -0.084 RESID 120 (E): C 179.996 179.996 179.065 0.931 RESID 120 (E): CA 59.348 59.348 59.044 0.305 RESID 120 (E): CB 30.048 30.048 29.754 0.294 RESID 120 (E): H 7.998 7.998 7.840 0.158 RESID 121 (V): N 121.165 121.165 121.513 -0.348 RESID 121 (V): HA 3.439 3.439 3.514 -0.075 RESID 121 (V): C 177.489 177.489 177.542 -0.053 RESID 121 (V): CA 66.966 66.966 67.328 -0.362 RESID 121 (V): CB 31.220 31.220 31.763 -0.543 RESID 121 (V): H 8.051 8.051 8.529 -0.478 RESID 122 (D): N 119.507 119.507 118.293 1.214 RESID 122 (D): HA 4.338 4.338 4.271 0.067 RESID 122 (D): C 179.226 179.226 178.704 0.522 RESID 122 (D): CA 57.590 57.590 57.409 0.181 RESID 122 (D): CB 40.596 40.596 40.671 -0.075 RESID 122 (D): H 8.092 8.092 8.149 -0.057 RESID 123 (E): N 119.871 119.871 119.624 0.247 RESID 123 (E): HA 4.033 4.033 4.084 -0.051 RESID 123 (E): C 178.612 178.612 178.919 -0.307 RESID 123 (E): CA 59.348 59.348 58.976 0.372 RESID 123 (E): CB 29.462 29.462 29.727 -0.265 RESID 123 (E): H 8.131 8.131 7.467 0.664 RESID 124 (M): N 119.395 119.395 119.016 0.379 RESID 124 (M): CA 60.520 60.520 58.763 1.757 RESID 124 (M): CB 32.978 32.978 32.052 0.926 RESID 124 (M): H 7.781 7.781 8.510 -0.729 RESID 125 (I): HA 4.234 4.234 3.668 0.566 RESID 125 (I): C 177.530 177.530 178.141 -0.611 RESID 125 (I): CA 63.450 63.450 65.304 -1.854 RESID 125 (I): CB 35.908 35.908 37.425 -1.518 RESID 126 (R): N 118.403 118.403 119.342 -0.939 RESID 126 (R): HA 4.105 4.105 3.964 0.141 RESID 126 (R): C 178.928 178.928 178.105 0.823 RESID 126 (R): CA 59.934 59.934 58.995 0.939 RESID 126 (R): CB 30.414 30.414 29.723 0.691 RESID 126 (R): H 8.555 8.555 7.702 0.853 RESID 127 (E): N 116.347 116.347 117.027 -0.680 RESID 127 (E): HA 4.039 4.039 4.211 -0.172 RESID 127 (E): C 176.941 176.941 177.738 -0.797 RESID 127 (E): CA 58.762 58.762 58.405 0.357 RESID 127 (E): CB 30.048 30.048 30.255 -0.207 RESID 127 (E): H 7.990 7.990 7.935 0.055 RESID 128 (A): N 117.251 117.251 121.405 -4.154 RESID 128 (A): HA 4.456 4.456 4.125 0.331 RESID 128 (A): C 177.757 177.757 177.895 -0.138 RESID 128 (A): CA 51.730 51.730 53.768 -2.038 RESID 128 (A): CB 21.844 21.844 19.221 2.623 RESID 128 (A): H 7.126 7.126 7.917 -0.791 RESID 129 (D): N 117.909 117.909 117.794 0.115 RESID 129 (D): HA 4.502 4.502 4.596 -0.094 RESID 129 (D): C 175.854 175.854 176.114 -0.260 RESID 129 (D): CA 54.074 54.074 55.593 -1.519 RESID 129 (D): CB 40.596 40.596 41.451 -0.855 RESID 129 (D): H 7.962 7.962 8.277 -0.315 RESID 130 (I): N 127.900 127.900 123.227 4.673 RESID 130 (I): C 177.995 177.995 176.556 1.439 RESID 130 (I): CA 63.450 63.450 61.706 1.744 RESID 130 (I): CB 38.838 38.838 38.753 0.085 RESID 130 (I): H 8.261 8.261 8.206 0.055 RESID 131 (D): N 116.678 116.678 118.588 -1.910 RESID 131 (D): HA 4.541 4.541 4.795 -0.254 RESID 131 (D): C 178.283 178.283 177.092 1.191 RESID 131 (D): CA 54.074 54.074 54.168 -0.094 RESID 131 (D): CB 40.010 40.010 41.542 -1.532 RESID 131 (D): H 8.372 8.372 8.713 -0.341 RESID 132 (G): N 108.866 108.866 109.671 -0.805 RESID 132 (G): C 175.365 175.365 174.884 0.481 RESID 132 (G): CA 47.628 47.628 46.404 1.224 RESID 132 (G): H 7.679 7.679 8.830 -1.151 RESID 133 (D): N 120.968 120.968 119.835 1.133 RESID 133 (D): HA 4.493 4.493 4.613 -0.120 RESID 133 (D): C 177.582 177.582 177.674 -0.092 RESID 133 (D): CA 53.488 53.488 52.225 1.262 RESID 133 (D): CB 40.010 40.010 40.133 -0.123 RESID 133 (D): H 8.415 8.415 8.360 0.055 RESID 134 (G): N 112.821 112.821 108.316 4.505 RESID 134 (G): C 172.847 172.847 173.370 -0.523 RESID 134 (G): CA 45.870 45.870 45.913 -0.043 RESID 134 (G): H 10.300 10.300 8.388 1.912 RESID 135 (Q): N 115.391 115.391 117.079 -1.688 RESID 135 (Q): HA 5.003 5.003 5.135 -0.132 RESID 135 (Q): C 175.019 175.019 174.180 0.839 RESID 135 (Q): CA 52.902 52.902 54.293 -1.391 RESID 135 (Q): CB 32.978 32.978 33.140 -0.162 RESID 135 (Q): H 8.022 8.022 7.597 0.425 RESID 136 (V): N 125.596 125.596 119.001 6.595 RESID 136 (V): HA 5.134 5.134 4.886 0.248 RESID 136 (V): C 175.912 175.912 174.900 1.012 RESID 136 (V): CA 61.613 61.613 59.186 2.427 RESID 136 (V): CB 33.694 33.694 34.792 -1.098 RESID 136 (V): H 9.176 9.176 8.435 0.741 RESID 137 (N): N 129.229 129.229 123.541 5.688 RESID 137 (N): HA 5.371 5.371 4.736 0.635 RESID 137 (N): C 174.805 174.805 176.848 -2.043 RESID 137 (N): CA 51.144 51.144 53.253 -2.109 RESID 137 (N): CB 38.252 38.252 39.264 -1.012 RESID 137 (N): H 9.576 9.576 8.379 1.197 RESID 138 (Y): N 118.597 118.597 119.732 -1.135 RESID 138 (Y): C 176.119 176.119 177.876 -1.757 RESID 138 (Y): CA 62.278 62.278 62.440 -0.162 RESID 138 (Y): CB 37.666 37.666 38.211 -0.545 RESID 138 (Y): H 8.268 8.268 8.940 -0.672 RESID 139 (E): N 118.441 118.441 119.841 -1.400 RESID 139 (E): HA 4.123 4.123 4.052 0.071 RESID 139 (E): C 179.189 179.189 178.971 0.218 RESID 139 (E): CA 59.934 59.934 60.477 -0.543 RESID 139 (E): CB 28.876 28.876 28.770 0.106 RESID 139 (E): H 8.087 8.087 9.114 -1.027 RESID 140 (E): N 120.992 120.992 118.746 2.246 RESID 140 (E): HA 3.914 3.914 4.064 -0.150 RESID 140 (E): C 179.328 179.328 178.784 0.544 RESID 140 (E): CA 58.762 58.762 59.336 -0.574 RESID 140 (E): CB 29.462 29.462 29.258 0.204 RESID 140 (E): H 7.761 7.761 8.857 -1.096 RESID 141 (F): N 123.798 123.798 119.293 4.505 RESID 141 (F): C 176.843 176.843 176.930 -0.087 RESID 141 (F): CA 61.692 61.692 60.931 0.761 RESID 141 (F): CB 39.917 39.917 39.353 0.564 RESID 141 (F): H 8.529 8.529 7.414 1.115 RESID 142 (V): N 119.218 119.218 120.341 -1.123 RESID 142 (V): C 179.497 179.497 177.638 1.859 RESID 142 (V): CA 66.966 66.966 67.175 -0.209 RESID 142 (V): CB 31.220 31.220 31.538 -0.318 RESID 142 (V): H 8.672 8.672 8.732 -0.060 RESID 143 (Q): N 118.362 118.362 117.765 0.597 RESID 143 (Q): HA 3.845 3.845 3.873 -0.028 RESID 143 (Q): C 177.881 177.881 179.012 -1.131 RESID 143 (Q): CA 58.762 58.762 58.774 -0.012 RESID 143 (Q): CB 27.704 27.704 28.624 -0.920 RESID 143 (Q): H 7.550 7.550 8.066 -0.516 RESID 144 (M): N 116.720 116.720 117.984 -1.264 RESID 144 (M): C 177.803 177.803 178.776 -0.973 RESID 144 (M): CA 56.418 56.418 57.718 -1.300 RESID 144 (M): CB 31.806 31.806 31.908 -0.102 RESID 144 (M): H 7.300 7.300 7.755 -0.455 RESID 145 (M): N 116.116 116.116 117.128 -1.012 RESID 145 (M): HA 4.115 4.115 4.068 0.047 RESID 145 (M): C 177.203 177.203 176.415 0.788 RESID 145 (M): CA 56.418 56.418 57.625 -1.207 RESID 145 (M): CB 31.806 31.806 32.517 -0.711 RESID 145 (M): H 7.732 7.732 8.119 -0.387 RESID 146 (T): N 108.868 108.868 108.685 0.183 RESID 146 (T): HA 4.288 4.288 4.507 -0.219 RESID 146 (T): C 174.154 174.154 174.186 -0.032 RESID 146 (T): CA 61.692 61.692 60.136 1.556 RESID 146 (T): CB 69.896 69.896 69.201 0.695 RESID 146 (T): H 7.649 7.649 7.561 0.088 RESID 147 (A): N 126.934 126.934 124.655 2.279 RESID 147 (A): HA 4.287 4.287 4.220 0.067 RESID 147 (A): C 176.686 176.686 177.452 -0.766 RESID 147 (A): CA 52.902 52.902 52.678 0.224 RESID 147 (A): CB 18.914 18.914 19.379 -0.465 RESID 147 (A): H 7.546 7.546 7.527 0.019 N HA C CA CB H RESID 80 (D): 1.866 ----- -0.693 -0.027 0.035 0.091 RESID 81 (S): 3.148 0.016 -0.168 -1.800 2.319 -0.075 RESID 82 (E): 2.509 0.150 -0.054 -0.477 17.158 0.007 RESID 83 (E): 1.317 ----- ----- 0.021 0.723 -0.326 RESID 84 (E): ----- 0.027 -0.263 0.029 0.202 ----- RESID 85 (I): 3.202 0.145 -0.561 -0.188 -0.857 0.245 RESID 86 (R): 1.286 0.136 0.629 -0.127 -0.500 0.719 RESID 87 (E): 0.222 -0.053 0.979 0.750 0.065 -0.170 RESID 88 (A): -1.049 -0.125 -2.627 0.385 -0.506 -0.238 RESID 89 (F): -0.186 0.888 -0.856 -0.685 0.846 0.608 RESID 90 (R): -2.639 -0.208 -0.749 0.287 0.886 0.178 RESID 91 (V): -0.165 ----- -1.684 0.205 -0.329 0.174 RESID 92 (F): -2.941 0.472 -1.270 -0.854 2.283 -1.355 RESID 93 (D): -3.471 -0.196 0.290 -1.698 -0.131 -0.964 RESID 94 (K): 4.380 -0.026 1.167 -0.341 -0.058 -0.752 RESID 95 (D): -1.567 -0.041 1.560 -0.753 -0.070 0.267 RESID 96 (G): 2.119 ----- 0.042 0.793 ----- -0.330 RESID 97 (N): 2.322 -0.025 -0.352 -0.276 -0.994 -0.146 RESID 98 (G): 5.074 ----- 0.005 -0.760 ----- 1.720 RESID 99 (Y): 0.751 ----- 1.328 -0.573 0.931 0.229 RESID 100 (I): 7.071 ----- 0.466 2.458 1.559 2.014 RESID 101 (S): 2.168 0.016 -0.347 -0.206 1.708 0.131 RESID 102 (A): -4.353 -0.122 0.545 0.522 -0.920 0.301 RESID 103 (A): -1.079 -0.020 1.688 0.318 -0.009 0.273 RESID 104 (E): 1.818 -0.008 -0.078 0.049 -0.574 0.282 RESID 105 (L): 1.522 -0.065 -0.746 0.272 0.365 1.143 RESID 106 (R): 0.089 0.110 -0.908 0.498 1.224 1.022 RESID 107 (H): -0.074 ----- 0.331 0.177 0.088 0.168 RESID 108 (V): -0.421 ----- 0.595 0.080 0.029 -0.104 RESID 109 (M): -1.673 0.274 0.573 -1.534 -2.002 0.265 RESID 110 (T): 1.278 ----- 1.621 -0.310 0.663 0.463 RESID 111 (N): 2.880 0.139 -0.951 0.346 -0.628 -0.271 RESID 112 (L): 0.567 0.221 -0.609 -1.338 -0.151 -0.476 RESID 113 (G): 2.407 ----- 0.717 0.885 ----- 0.349 RESID 114 (E): -1.258 -0.130 -0.159 0.919 -0.727 -0.535 RESID 115 (K): -2.724 0.201 -0.747 -0.917 0.232 -0.038 RESID 116 (L): -0.293 0.375 1.503 -0.709 0.823 0.224 RESID 117 (T): 4.195 0.185 0.549 -0.103 -0.335 0.806 RESID 118 (D): -3.937 ----- 0.368 0.008 -1.056 -0.080 RESID 119 (E): 0.888 -0.023 -0.227 0.271 -0.554 -0.130 RESID 120 (E): -1.043 -0.084 0.931 0.305 0.294 0.158 RESID 121 (V): -0.348 -0.075 -0.053 -0.362 -0.543 -0.478 RESID 122 (D): 1.214 0.067 0.522 0.181 -0.075 -0.057 RESID 123 (E): 0.247 -0.051 -0.307 0.372 -0.265 0.664 RESID 124 (M): 0.379 ----- ----- 1.757 0.926 -0.729 RESID 125 (I): ----- 0.566 -0.611 -1.854 -1.518 ----- RESID 126 (R): -0.939 0.141 0.823 0.939 0.691 0.853 RESID 127 (E): -0.680 -0.172 -0.797 0.357 -0.207 0.055 RESID 128 (A): -4.154 0.331 -0.138 -2.038 2.623 -0.791 RESID 129 (D): 0.115 -0.094 -0.260 -1.519 -0.855 -0.315 RESID 130 (I): 4.673 ----- 1.439 1.744 0.085 0.055 RESID 131 (D): -1.910 -0.254 1.191 -0.094 -1.532 -0.341 RESID 132 (G): -0.805 ----- 0.481 1.224 ----- -1.151 RESID 133 (D): 1.133 -0.120 -0.092 1.262 -0.123 0.055 RESID 134 (G): 4.505 ----- -0.523 -0.043 ----- 1.912 RESID 135 (Q): -1.688 -0.132 0.839 -1.391 -0.162 0.425 RESID 136 (V): 6.595 0.248 1.012 2.427 -1.098 0.741 RESID 137 (N): 5.688 0.635 -2.043 -2.109 -1.012 1.197 RESID 138 (Y): -1.135 ----- -1.757 -0.162 -0.545 -0.672 RESID 139 (E): -1.400 0.071 0.218 -0.543 0.106 -1.027 RESID 140 (E): 2.246 -0.150 0.544 -0.574 0.204 -1.096 RESID 141 (F): 4.505 ----- -0.087 0.761 0.564 1.115 RESID 142 (V): -1.123 ----- 1.859 -0.209 -0.318 -0.060 RESID 143 (Q): 0.597 -0.028 -1.131 -0.012 -0.920 -0.516 RESID 144 (M): -1.264 ----- -0.973 -1.300 -0.102 -0.455 RESID 145 (M): -1.012 0.047 0.788 -1.207 -0.711 -0.387 RESID 146 (T): 0.183 -0.219 -0.032 1.556 0.695 0.088 RESID 147 (A): 2.279 0.067 -0.766 0.224 -0.465 0.019 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 67 Average Difference: -0.599 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 58 Average Difference: -0.099 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 67 Average Difference: -0.022 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 69 Average Difference: 0.096 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 2.323 ppm Count: 64 Average Difference: -0.274 +/- 2.325 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 67 Average Difference: -0.073 +/- 0.678 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 116.313 -2.026 RESID 79 (T): HA 4.281 4.281 4.423 -0.142 RESID 79 (T): C 174.598 174.598 174.610 -0.012 RESID 79 (T): CA 62.278 62.278 61.460 0.818 RESID 79 (T): CB 69.310 69.310 69.945 -0.635 RESID 79 (T): H 8.299 8.299 7.789 0.510 RESID 80 (D): N 122.311 122.311 119.500 2.811 RESID 80 (D): C 176.788 176.788 176.707 0.081 RESID 80 (D): CA 54.660 54.660 54.458 0.202 RESID 80 (D): CB 41.182 41.182 40.699 0.483 RESID 80 (D): H 8.447 8.447 8.540 -0.093 RESID 81 (S): N 116.934 116.934 116.062 0.872 RESID 81 (S): HA 4.022 4.022 4.434 -0.412 RESID 81 (S): C 175.337 175.337 174.836 0.501 RESID 81 (S): CA 58.762 58.762 56.445 2.317 RESID 81 (S): CB 64.036 64.036 62.304 1.732 RESID 81 (S): H 8.351 8.351 8.007 0.344 RESID 82 (E): N 123.423 123.423 125.083 -1.660 RESID 82 (E): HA 4.112 4.112 3.854 0.258 RESID 82 (E): C 178.067 178.067 178.062 0.005 RESID 82 (E): CA 59.348 59.348 59.742 -0.394 RESID 82 (E): CB 46.749 46.749 29.779 16.971 RESID 82 (E): H 8.588 8.588 7.983 0.605 RESID 83 (E): N 118.987 118.987 119.506 -0.519 RESID 83 (E): CA 59.348 59.348 59.366 -0.018 RESID 83 (E): CB 29.462 29.462 29.162 0.300 RESID 83 (E): H 8.412 8.412 8.386 0.026 RESID 84 (E): HA 4.116 4.116 4.067 0.049 RESID 84 (E): C 178.969 178.969 179.041 -0.072 RESID 84 (E): CA 59.348 59.348 59.177 0.171 RESID 84 (E): CB 29.462 29.462 29.472 -0.010 RESID 85 (I): N 121.839 121.839 118.545 3.294 RESID 85 (I): HA 3.917 3.917 3.813 0.104 RESID 85 (I): C 178.283 178.283 178.685 -0.402 RESID 85 (I): CA 65.208 65.208 65.127 0.081 RESID 85 (I): CB 37.080 37.080 38.034 -0.954 RESID 85 (I): H 8.001 8.001 7.441 0.560 RESID 86 (R): N 121.328 121.328 120.170 1.158 RESID 86 (R): HA 4.260 4.260 4.040 0.220 RESID 86 (R): C 179.291 179.291 178.512 0.779 RESID 86 (R): CA 59.934 59.934 60.120 -0.186 RESID 86 (R): CB 29.462 29.462 29.932 -0.470 RESID 86 (R): H 8.544 8.544 8.316 0.228 RESID 87 (E): N 118.332 118.332 118.173 0.159 RESID 87 (E): HA 4.116 4.116 4.087 0.029 RESID 87 (E): C 179.498 179.498 178.312 1.186 RESID 87 (E): CA 59.348 59.348 58.485 0.863 RESID 87 (E): CB 29.462 29.462 29.341 0.121 RESID 87 (E): H 8.225 8.225 7.953 0.272 RESID 88 (A): N 121.839 121.839 122.832 -0.993 RESID 88 (A): HA 4.243 4.243 3.737 0.506 RESID 88 (A): C 176.715 176.715 178.589 -1.874 RESID 88 (A): CA 55.246 55.246 54.441 0.805 RESID 88 (A): CB 18.136 18.136 18.359 -0.223 RESID 88 (A): H 8.001 8.001 8.174 -0.173 RESID 89 (F): N 118.794 118.794 118.674 0.120 RESID 89 (F): HA 4.934 4.934 3.946 0.988 RESID 89 (F): C 177.370 177.370 178.046 -0.676 RESID 89 (F): CA 62.278 62.278 62.607 -0.329 RESID 89 (F): CB 39.424 39.424 38.298 1.126 RESID 89 (F): H 8.630 8.630 7.939 0.691 RESID 90 (R): N 115.837 115.837 117.596 -1.759 RESID 90 (R): HA 3.862 3.862 3.956 -0.094 RESID 90 (R): C 177.590 177.590 177.775 -0.185 RESID 90 (R): CA 58.762 58.762 59.626 -0.864 RESID 90 (R): CB 30.048 30.048 29.933 0.115 RESID 90 (R): H 7.891 7.891 7.483 0.408 RESID 91 (V): N 118.382 118.382 117.754 0.628 RESID 91 (V): C 176.343 176.343 178.116 -1.773 RESID 91 (V): CA 65.794 65.794 65.566 0.228 RESID 91 (V): CB 31.220 31.220 31.708 -0.488 RESID 91 (V): H 7.407 7.407 7.036 0.371 RESID 92 (F): N 114.257 114.257 116.603 -2.346 RESID 92 (F): HA 4.661 4.661 4.224 0.437 RESID 92 (F): C 176.378 176.378 177.627 -1.249 RESID 92 (F): CA 59.934 59.934 57.172 2.762 RESID 92 (F): CB 41.182 41.182 38.080 3.102 RESID 92 (F): H 6.892 6.892 7.472 -0.580 RESID 93 (D): N 116.288 116.288 120.312 -4.024 RESID 93 (D): HA 4.617 4.617 4.810 -0.193 RESID 93 (D): C 177.695 177.695 177.727 -0.032 RESID 93 (D): CA 51.730 51.730 53.579 -1.849 RESID 93 (D): CB 38.838 38.838 39.143 -0.305 RESID 93 (D): H 7.847 7.847 8.680 -0.833 RESID 94 (K): N 125.440 125.440 123.099 2.341 RESID 94 (K): HA 3.889 3.889 4.047 -0.158 RESID 94 (K): C 178.290 178.290 177.408 0.882 RESID 94 (K): CA 58.762 58.762 58.809 -0.047 RESID 94 (K): CB 32.392 32.392 32.573 -0.181 RESID 94 (K): H 7.662 7.662 8.791 -1.129 RESID 95 (D): N 114.292 114.292 116.421 -2.129 RESID 95 (D): HA 4.567 4.567 4.743 -0.176 RESID 95 (D): C 177.826 177.826 175.810 2.016 RESID 95 (D): CA 52.902 52.902 53.327 -0.425 RESID 95 (D): CB 39.424 39.424 39.910 -0.486 RESID 95 (D): H 8.336 8.336 8.264 0.072 RESID 96 (G): N 109.374 109.374 108.302 1.072 RESID 96 (G): C 175.145 175.145 175.144 0.001 RESID 96 (G): CA 47.042 47.042 46.367 0.675 RESID 96 (G): H 7.797 7.797 8.243 -0.446 RESID 97 (N): N 119.964 119.964 118.290 1.674 RESID 97 (N): HA 4.670 4.670 4.670 -0.000 RESID 97 (N): C 176.120 176.120 176.593 -0.473 RESID 97 (N): CA 52.316 52.316 52.163 0.153 RESID 97 (N): CB 38.252 38.252 39.107 -0.855 RESID 97 (N): H 8.430 8.430 8.587 -0.157 RESID 98 (G): N 112.726 112.726 107.525 5.201 RESID 98 (G): C 172.751 172.751 172.710 0.041 RESID 98 (G): CA 44.698 44.698 45.622 -0.924 RESID 98 (G): H 10.638 10.638 8.981 1.657 RESID 99 (Y): N 116.415 116.415 115.172 1.243 RESID 99 (Y): C 174.795 174.795 174.326 0.469 RESID 99 (Y): CA 56.418 56.418 56.377 0.041 RESID 99 (Y): CB 42.940 42.940 42.109 0.831 RESID 99 (Y): H 7.708 7.708 8.355 -0.647 RESID 100 (I): N 127.488 127.488 122.414 5.074 RESID 100 (I): C 175.543 175.543 175.344 0.199 RESID 100 (I): CA 61.106 61.106 59.282 1.824 RESID 100 (I): CB 39.424 39.424 37.219 2.205 RESID 100 (I): H 10.197 10.197 8.717 1.480 RESID 101 (S): N 123.860 123.860 122.301 1.559 RESID 101 (S): HA 4.973 4.973 4.734 0.239 RESID 101 (S): C 175.300 175.300 175.363 -0.063 RESID 101 (S): CA 55.832 55.832 55.964 -0.132 RESID 101 (S): CB 66.966 66.966 65.448 1.518 RESID 101 (S): H 8.998 8.998 8.753 0.245 RESID 102 (A): N 123.328 123.328 127.077 -3.749 RESID 102 (A): HA 3.938 3.938 4.073 -0.135 RESID 102 (A): C 179.324 179.324 178.853 0.471 RESID 102 (A): CA 55.832 55.832 55.217 0.615 RESID 102 (A): CB 17.742 17.742 18.645 -0.903 RESID 102 (A): H 9.377 9.377 8.894 0.483 RESID 103 (A): N 118.536 118.536 120.032 -1.496 RESID 103 (A): HA 4.054 4.054 4.015 0.039 RESID 103 (A): C 181.535 181.535 179.660 1.875 RESID 103 (A): CA 55.246 55.246 55.165 0.081 RESID 103 (A): CB 18.328 18.328 18.207 0.121 RESID 103 (A): H 8.317 8.317 7.815 0.502 RESID 104 (E): N 120.419 120.419 118.443 1.976 RESID 104 (E): HA 4.033 4.033 4.049 -0.016 RESID 104 (E): C 178.950 178.950 179.012 -0.062 RESID 104 (E): CA 59.348 59.348 59.355 -0.007 RESID 104 (E): CB 28.876 28.876 29.284 -0.408 RESID 104 (E): H 7.977 7.977 7.746 0.231 RESID 105 (L): N 120.658 120.658 119.188 1.470 RESID 105 (L): HA 4.178 4.178 3.958 0.220 RESID 105 (L): C 178.402 178.402 179.011 -0.609 RESID 105 (L): CA 58.176 58.176 57.735 0.441 RESID 105 (L): CB 41.768 41.768 41.289 0.479 RESID 105 (L): H 8.500 8.500 7.275 1.225 RESID 106 (R): N 117.807 117.807 118.023 -0.216 RESID 106 (R): HA 4.042 4.042 3.920 0.122 RESID 106 (R): C 177.506 177.506 178.501 -0.995 RESID 106 (R): CA 59.934 59.934 59.221 0.713 RESID 106 (R): CB 30.634 30.634 29.382 1.252 RESID 106 (R): H 8.727 8.727 7.796 0.931 RESID 107 (H): N 119.849 119.849 119.799 0.050 RESID 107 (H): C 177.862 177.862 177.651 0.211 RESID 107 (H): CA 59.934 59.934 59.880 0.054 RESID 107 (H): CB 30.634 30.634 30.939 -0.305 RESID 107 (H): H 8.030 8.030 7.938 0.092 RESID 108 (V): N 119.784 119.784 120.784 -1.000 RESID 108 (V): C 178.437 178.437 178.131 0.306 RESID 108 (V): CA 66.966 66.966 66.326 0.640 RESID 108 (V): CB 31.806 31.806 32.095 -0.289 RESID 108 (V): H 8.322 8.322 8.310 0.012 RESID 109 (M): N 115.699 115.699 117.434 -1.735 RESID 109 (M): HA 4.343 4.343 4.126 0.217 RESID 109 (M): C 179.296 179.296 178.732 0.564 RESID 109 (M): CA 57.004 57.004 58.127 -1.123 RESID 109 (M): CB 29.462 29.462 31.189 -1.727 RESID 109 (M): H 8.397 8.397 8.589 -0.192 RESID 110 (T): N 116.362 116.362 116.088 0.274 RESID 110 (T): C 178.290 178.290 176.592 1.698 RESID 110 (T): CA 66.380 66.380 66.171 0.209 RESID 110 (T): CB 68.724 68.724 68.615 0.109 RESID 110 (T): H 8.296 8.296 7.836 0.460 RESID 111 (N): N 122.809 122.809 119.133 3.676 RESID 111 (N): HA 4.619 4.619 4.409 0.210 RESID 111 (N): C 176.698 176.698 177.263 -0.565 RESID 111 (N): CA 55.832 55.832 55.308 0.524 RESID 111 (N): CB 38.252 38.252 38.153 0.099 RESID 111 (N): H 7.936 7.936 8.189 -0.253 RESID 112 (L): N 118.523 118.523 118.121 0.402 RESID 112 (L): HA 4.322 4.322 4.110 0.212 RESID 112 (L): C 177.205 177.205 178.014 -0.809 RESID 112 (L): CA 55.246 55.246 56.411 -1.165 RESID 112 (L): CB 42.354 42.354 42.545 -0.191 RESID 112 (L): H 7.815 7.815 8.115 -0.300 RESID 113 (G): N 107.203 107.203 104.638 2.565 RESID 113 (G): C 174.354 174.354 174.096 0.258 RESID 113 (G): CA 45.284 45.284 44.487 0.797 RESID 113 (G): H 7.853 7.853 7.727 0.126 RESID 114 (E): N 120.199 120.199 122.621 -2.422 RESID 114 (E): HA 4.435 4.435 4.193 0.242 RESID 114 (E): C 175.359 175.359 176.962 -1.603 RESID 114 (E): CA 54.660 54.660 56.075 -1.415 RESID 114 (E): CB 30.634 30.634 29.838 0.796 RESID 114 (E): H 7.909 7.909 8.184 -0.275 RESID 115 (K): N 124.425 124.425 126.863 -2.438 RESID 115 (K): HA 4.372 4.372 4.166 0.206 RESID 115 (K): C 175.464 175.464 176.470 -1.006 RESID 115 (K): CA 55.246 55.246 56.026 -0.780 RESID 115 (K): CB 31.806 31.806 31.014 0.792 RESID 115 (K): H 8.642 8.642 8.726 -0.084 RESID 116 (L): N 125.258 125.258 122.384 2.874 RESID 116 (L): HA 4.742 4.742 4.258 0.484 RESID 116 (L): C 178.351 178.351 176.452 1.899 RESID 116 (L): CA 54.074 54.074 55.293 -1.219 RESID 116 (L): CB 44.112 44.112 42.918 1.194 RESID 116 (L): H 8.102 8.102 8.235 -0.133 RESID 117 (T): N 114.811 114.811 112.339 2.472 RESID 117 (T): HA 4.744 4.744 4.531 0.213 RESID 117 (T): C 175.522 175.522 174.583 0.939 RESID 117 (T): CA 60.520 60.520 60.661 -0.141 RESID 117 (T): CB 71.068 71.068 70.547 0.521 RESID 117 (T): H 9.297 9.297 8.040 1.257 RESID 118 (D): N 121.232 121.232 124.755 -3.523 RESID 118 (D): C 178.644 178.644 178.190 0.454 RESID 118 (D): CA 57.590 57.590 57.669 -0.079 RESID 118 (D): CB 39.424 39.424 40.428 -1.004 RESID 118 (D): H 8.967 8.967 8.982 -0.015 RESID 119 (E): N 119.357 119.357 117.397 1.960 RESID 119 (E): HA 4.051 4.051 3.971 0.080 RESID 119 (E): C 178.847 178.847 178.838 0.009 RESID 119 (E): CA 59.934 59.934 59.489 0.445 RESID 119 (E): CB 28.876 28.876 29.316 -0.440 RESID 119 (E): H 8.679 8.679 8.744 -0.065 RESID 120 (E): N 118.761 118.761 119.038 -0.277 RESID 120 (E): HA 4.003 4.003 4.174 -0.171 RESID 120 (E): C 179.996 179.996 178.783 1.213 RESID 120 (E): CA 59.348 59.348 58.777 0.571 RESID 120 (E): CB 30.048 30.048 28.865 1.183 RESID 120 (E): H 7.998 7.998 7.525 0.473 RESID 121 (V): N 121.165 121.165 121.990 -0.825 RESID 121 (V): HA 3.439 3.439 3.607 -0.168 RESID 121 (V): C 177.489 177.489 177.533 -0.044 RESID 121 (V): CA 66.966 66.966 67.276 -0.310 RESID 121 (V): CB 31.220 31.220 31.504 -0.284 RESID 121 (V): H 8.051 8.051 8.084 -0.033 RESID 122 (D): N 119.507 119.507 118.323 1.184 RESID 122 (D): HA 4.338 4.338 4.244 0.094 RESID 122 (D): C 179.226 179.226 178.849 0.377 RESID 122 (D): CA 57.590 57.590 57.590 0.000 RESID 122 (D): CB 40.596 40.596 40.742 -0.146 RESID 122 (D): H 8.092 8.092 7.985 0.107 RESID 123 (E): N 119.871 119.871 119.534 0.337 RESID 123 (E): HA 4.033 4.033 4.154 -0.121 RESID 123 (E): C 178.612 178.612 178.594 0.018 RESID 123 (E): CA 59.348 59.348 58.308 1.040 RESID 123 (E): CB 29.462 29.462 29.563 -0.101 RESID 123 (E): H 8.131 8.131 7.488 0.643 RESID 124 (M): N 119.395 119.395 121.209 -1.814 RESID 124 (M): CA 60.520 60.520 59.921 0.599 RESID 124 (M): CB 32.978 32.978 32.576 0.402 RESID 124 (M): H 7.781 7.781 8.426 -0.645 RESID 125 (I): HA 4.234 4.234 3.681 0.553 RESID 125 (I): C 177.530 177.530 178.056 -0.526 RESID 125 (I): CA 63.450 63.450 65.362 -1.912 RESID 125 (I): CB 35.908 35.908 37.578 -1.670 RESID 126 (R): N 118.403 118.403 119.454 -1.051 RESID 126 (R): HA 4.105 4.105 3.975 0.130 RESID 126 (R): C 178.928 178.928 178.152 0.776 RESID 126 (R): CA 59.934 59.934 58.938 0.996 RESID 126 (R): CB 30.414 30.414 29.765 0.649 RESID 126 (R): H 8.555 8.555 7.622 0.933 RESID 127 (E): N 116.347 116.347 116.893 -0.546 RESID 127 (E): HA 4.039 4.039 4.222 -0.183 RESID 127 (E): C 176.941 176.941 177.730 -0.789 RESID 127 (E): CA 58.762 58.762 58.309 0.454 RESID 127 (E): CB 30.048 30.048 30.352 -0.304 RESID 127 (E): H 7.990 7.990 8.025 -0.035 RESID 128 (A): N 117.251 117.251 121.446 -4.195 RESID 128 (A): HA 4.456 4.456 4.131 0.325 RESID 128 (A): C 177.757 177.757 177.897 -0.140 RESID 128 (A): CA 51.730 51.730 53.790 -2.060 RESID 128 (A): CB 21.844 21.844 19.219 2.625 RESID 128 (A): H 7.126 7.126 7.972 -0.846 RESID 129 (D): N 117.909 117.909 117.679 0.230 RESID 129 (D): HA 4.502 4.502 4.473 0.029 RESID 129 (D): C 175.854 175.854 176.633 -0.779 RESID 129 (D): CA 54.074 54.074 55.333 -1.259 RESID 129 (D): CB 40.596 40.596 41.650 -1.054 RESID 129 (D): H 7.962 7.962 8.197 -0.235 RESID 130 (I): N 127.900 127.900 123.682 4.218 RESID 130 (I): C 177.995 177.995 176.996 0.999 RESID 130 (I): CA 63.450 63.450 61.175 2.275 RESID 130 (I): CB 38.838 38.838 38.016 0.822 RESID 130 (I): H 8.261 8.261 8.189 0.072 RESID 131 (D): N 116.678 116.678 117.245 -0.567 RESID 131 (D): HA 4.541 4.541 4.853 -0.312 RESID 131 (D): C 178.283 178.283 176.739 1.544 RESID 131 (D): CA 54.074 54.074 54.196 -0.122 RESID 131 (D): CB 40.010 40.010 41.682 -1.672 RESID 131 (D): H 8.372 8.372 9.094 -0.722 RESID 132 (G): N 108.866 108.866 109.296 -0.430 RESID 132 (G): C 175.365 175.365 174.614 0.751 RESID 132 (G): CA 47.628 47.628 46.090 1.538 RESID 132 (G): H 7.679 7.679 8.683 -1.004 RESID 133 (D): N 120.968 120.968 118.664 2.304 RESID 133 (D): HA 4.493 4.493 4.617 -0.124 RESID 133 (D): C 177.582 177.582 177.747 -0.165 RESID 133 (D): CA 53.488 53.488 52.194 1.294 RESID 133 (D): CB 40.010 40.010 40.226 -0.216 RESID 133 (D): H 8.415 8.415 8.059 0.356 RESID 134 (G): N 112.821 112.821 108.136 4.685 RESID 134 (G): C 172.847 172.847 173.786 -0.939 RESID 134 (G): CA 45.870 45.870 46.114 -0.244 RESID 134 (G): H 10.300 10.300 8.696 1.604 RESID 135 (Q): N 115.391 115.391 118.200 -2.809 RESID 135 (Q): HA 5.003 5.003 4.736 0.267 RESID 135 (Q): C 175.019 175.019 174.647 0.372 RESID 135 (Q): CA 52.902 52.902 54.279 -1.377 RESID 135 (Q): CB 32.978 32.978 30.993 1.985 RESID 135 (Q): H 8.022 8.022 7.972 0.050 RESID 136 (V): N 125.596 125.596 124.880 0.716 RESID 136 (V): HA 5.134 5.134 4.408 0.726 RESID 136 (V): C 175.912 175.912 176.404 -0.492 RESID 136 (V): CA 61.613 61.613 60.444 1.169 RESID 136 (V): CB 33.694 33.694 32.742 0.952 RESID 136 (V): H 9.176 9.176 8.248 0.928 RESID 137 (N): N 129.229 129.229 126.361 2.868 RESID 137 (N): HA 5.371 5.371 4.781 0.590 RESID 137 (N): C 174.805 174.805 176.283 -1.478 RESID 137 (N): CA 51.144 51.144 52.812 -1.668 RESID 137 (N): CB 38.252 38.252 38.897 -0.645 RESID 137 (N): H 9.576 9.576 8.436 1.140 RESID 138 (Y): N 118.597 118.597 118.495 0.102 RESID 138 (Y): C 176.119 176.119 177.831 -1.712 RESID 138 (Y): CA 62.278 62.278 61.934 0.344 RESID 138 (Y): CB 37.666 37.666 38.038 -0.372 RESID 138 (Y): H 8.268 8.268 8.888 -0.620 RESID 139 (E): N 118.441 118.441 118.834 -0.393 RESID 139 (E): HA 4.123 4.123 4.188 -0.065 RESID 139 (E): C 179.189 179.189 179.438 -0.249 RESID 139 (E): CA 59.934 59.934 60.224 -0.290 RESID 139 (E): CB 28.876 28.876 28.877 -0.001 RESID 139 (E): H 8.087 8.087 9.101 -1.014 RESID 140 (E): N 120.992 120.992 119.583 1.409 RESID 140 (E): HA 3.914 3.914 4.069 -0.155 RESID 140 (E): C 179.328 179.328 179.188 0.140 RESID 140 (E): CA 58.762 58.762 59.210 -0.448 RESID 140 (E): CB 29.462 29.462 29.465 -0.003 RESID 140 (E): H 7.761 7.761 8.935 -1.174 RESID 141 (F): N 123.798 123.798 119.752 4.046 RESID 141 (F): C 176.843 176.843 176.703 0.140 RESID 141 (F): CA 61.692 61.692 61.092 0.600 RESID 141 (F): CB 39.917 39.917 39.570 0.347 RESID 141 (F): H 8.529 8.529 7.662 0.867 RESID 142 (V): N 119.218 119.218 119.968 -0.750 RESID 142 (V): C 179.497 179.497 177.493 2.004 RESID 142 (V): CA 66.966 66.966 66.676 0.290 RESID 142 (V): CB 31.220 31.220 31.649 -0.429 RESID 142 (V): H 8.672 8.672 8.850 -0.178 RESID 143 (Q): N 118.362 118.362 117.756 0.606 RESID 143 (Q): HA 3.845 3.845 3.967 -0.122 RESID 143 (Q): C 177.881 177.881 178.169 -0.288 RESID 143 (Q): CA 58.762 58.762 58.271 0.491 RESID 143 (Q): CB 27.704 27.704 28.630 -0.926 RESID 143 (Q): H 7.550 7.550 7.946 -0.396 RESID 144 (M): N 116.720 116.720 117.505 -0.785 RESID 144 (M): C 177.803 177.803 176.712 1.091 RESID 144 (M): CA 56.418 56.418 57.351 -0.933 RESID 144 (M): CB 31.806 31.806 33.096 -1.290 RESID 144 (M): H 7.300 7.300 7.491 -0.191 RESID 145 (M): N 116.116 116.116 117.369 -1.253 RESID 145 (M): HA 4.115 4.115 3.550 0.565 RESID 145 (M): C 177.203 177.203 174.433 2.770 RESID 145 (M): CA 56.418 56.418 55.981 0.437 RESID 145 (M): CB 31.806 31.806 33.041 -1.235 RESID 145 (M): H 7.732 7.732 8.010 -0.278 RESID 146 (T): N 108.868 108.868 111.356 -2.488 RESID 146 (T): HA 4.288 4.288 4.129 0.159 RESID 146 (T): C 174.154 174.154 174.013 0.141 RESID 146 (T): CA 61.692 61.692 61.510 0.182 RESID 146 (T): CB 69.896 69.896 68.128 1.768 RESID 146 (T): H 7.649 7.649 7.954 -0.305 RESID 147 (A): N 126.934 126.934 124.300 2.634 RESID 147 (A): HA 4.287 4.287 4.380 -0.093 RESID 147 (A): C 176.686 176.686 176.528 0.158 RESID 147 (A): CA 52.902 52.902 51.695 1.207 RESID 147 (A): CB 18.914 18.914 19.896 -0.982 RESID 147 (A): H 7.546 7.546 7.115 0.431 N HA C CA CB H RESID 80 (D): 2.811 ----- 0.081 0.202 0.483 -0.093 RESID 81 (S): 0.872 -0.412 0.501 2.317 1.732 0.344 RESID 82 (E): -1.660 0.258 0.005 -0.394 16.971 0.605 RESID 83 (E): -0.519 ----- ----- -0.018 0.300 0.026 RESID 84 (E): ----- 0.049 -0.072 0.171 -0.010 ----- RESID 85 (I): 3.294 0.104 -0.402 0.081 -0.954 0.560 RESID 86 (R): 1.158 0.220 0.779 -0.186 -0.470 0.228 RESID 87 (E): 0.159 0.029 1.186 0.863 0.121 0.272 RESID 88 (A): -0.993 0.506 -1.874 0.805 -0.223 -0.173 RESID 89 (F): 0.120 0.988 -0.676 -0.329 1.126 0.691 RESID 90 (R): -1.759 -0.094 -0.185 -0.864 0.115 0.408 RESID 91 (V): 0.628 ----- -1.773 0.228 -0.488 0.371 RESID 92 (F): -2.346 0.437 -1.249 2.762 3.102 -0.580 RESID 93 (D): -4.024 -0.193 -0.032 -1.849 -0.305 -0.833 RESID 94 (K): 2.341 -0.158 0.882 -0.047 -0.181 -1.129 RESID 95 (D): -2.129 -0.176 2.016 -0.425 -0.486 0.072 RESID 96 (G): 1.072 ----- 0.001 0.675 ----- -0.446 RESID 97 (N): 1.674 -0.000 -0.473 0.153 -0.855 -0.157 RESID 98 (G): 5.201 ----- 0.041 -0.924 ----- 1.657 RESID 99 (Y): 1.243 ----- 0.469 0.041 0.831 -0.647 RESID 100 (I): 5.074 ----- 0.199 1.824 2.205 1.480 RESID 101 (S): 1.559 0.239 -0.063 -0.132 1.518 0.245 RESID 102 (A): -3.749 -0.135 0.471 0.615 -0.903 0.483 RESID 103 (A): -1.496 0.039 1.875 0.081 0.121 0.502 RESID 104 (E): 1.976 -0.016 -0.062 -0.007 -0.408 0.231 RESID 105 (L): 1.470 0.220 -0.609 0.441 0.479 1.225 RESID 106 (R): -0.216 0.122 -0.995 0.713 1.252 0.931 RESID 107 (H): 0.050 ----- 0.211 0.054 -0.305 0.092 RESID 108 (V): -1.000 ----- 0.306 0.640 -0.289 0.012 RESID 109 (M): -1.735 0.217 0.564 -1.123 -1.727 -0.192 RESID 110 (T): 0.274 ----- 1.698 0.209 0.109 0.460 RESID 111 (N): 3.676 0.210 -0.565 0.524 0.099 -0.253 RESID 112 (L): 0.402 0.212 -0.809 -1.165 -0.191 -0.300 RESID 113 (G): 2.565 ----- 0.258 0.797 ----- 0.126 RESID 114 (E): -2.422 0.242 -1.603 -1.415 0.796 -0.275 RESID 115 (K): -2.438 0.206 -1.006 -0.780 0.792 -0.084 RESID 116 (L): 2.874 0.484 1.899 -1.219 1.194 -0.133 RESID 117 (T): 2.472 0.213 0.939 -0.141 0.521 1.257 RESID 118 (D): -3.523 ----- 0.454 -0.079 -1.004 -0.015 RESID 119 (E): 1.960 0.080 0.009 0.445 -0.440 -0.065 RESID 120 (E): -0.277 -0.171 1.213 0.571 1.183 0.473 RESID 121 (V): -0.825 -0.168 -0.044 -0.310 -0.284 -0.033 RESID 122 (D): 1.184 0.094 0.377 0.000 -0.146 0.107 RESID 123 (E): 0.337 -0.121 0.018 1.040 -0.101 0.643 RESID 124 (M): -1.814 ----- ----- 0.599 0.402 -0.645 RESID 125 (I): ----- 0.553 -0.526 -1.912 -1.670 ----- RESID 126 (R): -1.051 0.130 0.776 0.996 0.649 0.933 RESID 127 (E): -0.546 -0.183 -0.789 0.454 -0.304 -0.035 RESID 128 (A): -4.195 0.325 -0.140 -2.060 2.625 -0.846 RESID 129 (D): 0.230 0.029 -0.779 -1.259 -1.054 -0.235 RESID 130 (I): 4.218 ----- 0.999 2.275 0.822 0.072 RESID 131 (D): -0.567 -0.312 1.544 -0.122 -1.672 -0.722 RESID 132 (G): -0.430 ----- 0.751 1.538 ----- -1.004 RESID 133 (D): 2.304 -0.124 -0.165 1.294 -0.216 0.356 RESID 134 (G): 4.685 ----- -0.939 -0.244 ----- 1.604 RESID 135 (Q): -2.809 0.267 0.372 -1.377 1.985 0.050 RESID 136 (V): 0.716 0.726 -0.492 1.169 0.952 0.928 RESID 137 (N): 2.868 0.590 -1.478 -1.668 -0.645 1.140 RESID 138 (Y): 0.102 ----- -1.712 0.344 -0.372 -0.620 RESID 139 (E): -0.393 -0.065 -0.249 -0.290 -0.001 -1.014 RESID 140 (E): 1.409 -0.155 0.140 -0.448 -0.003 -1.174 RESID 141 (F): 4.046 ----- 0.140 0.600 0.347 0.867 RESID 142 (V): -0.750 ----- 2.004 0.290 -0.429 -0.178 RESID 143 (Q): 0.606 -0.122 -0.288 0.491 -0.926 -0.396 RESID 144 (M): -0.785 ----- 1.091 -0.933 -1.290 -0.191 RESID 145 (M): -1.253 0.565 2.770 0.437 -1.235 -0.278 RESID 146 (T): -2.488 0.159 0.141 0.182 1.768 -0.305 RESID 147 (A): 2.634 -0.093 0.158 1.207 -0.982 0.431 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 67 Average Difference: -0.299 +/- 2.235 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 58 Average Difference: -0.153 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 67 Average Difference: -0.109 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 69 Average Difference: -0.105 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 2.350 ppm Count: 64 Average Difference: -0.366 +/- 2.340 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 67 Average Difference: -0.110 +/- 0.644 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 114.836 -0.549 RESID 79 (T): HA 4.281 4.281 4.226 0.055 RESID 79 (T): C 174.598 174.598 173.633 0.965 RESID 79 (T): CA 62.278 62.278 63.143 -0.865 RESID 79 (T): CB 69.310 69.310 68.561 0.749 RESID 79 (T): H 8.299 8.299 8.214 0.085 RESID 80 (D): N 122.311 122.311 122.584 -0.273 RESID 80 (D): C 176.788 176.788 176.878 -0.090 RESID 80 (D): CA 54.660 54.660 53.822 0.838 RESID 80 (D): CB 41.182 41.182 41.105 0.077 RESID 80 (D): H 8.447 8.447 8.497 -0.050 RESID 81 (S): N 116.934 116.934 114.980 1.954 RESID 81 (S): HA 4.022 4.022 4.037 -0.015 RESID 81 (S): C 175.337 175.337 175.037 0.300 RESID 81 (S): CA 58.762 58.762 61.429 -2.667 RESID 81 (S): CB 64.036 64.036 61.980 2.056 RESID 81 (S): H 8.351 8.351 8.130 0.221 RESID 82 (E): N 123.423 123.423 121.135 2.288 RESID 82 (E): HA 4.112 4.112 4.098 0.014 RESID 82 (E): C 178.067 178.067 177.539 0.528 RESID 82 (E): CA 59.348 59.348 58.801 0.547 RESID 82 (E): CB 46.749 46.749 29.575 17.174 RESID 82 (E): H 8.588 8.588 7.932 0.656 RESID 83 (E): N 118.987 118.987 118.346 0.641 RESID 83 (E): CA 59.348 59.348 59.084 0.264 RESID 83 (E): CB 29.462 29.462 28.613 0.849 RESID 83 (E): H 8.412 8.412 8.525 -0.113 RESID 84 (E): HA 4.116 4.116 4.088 0.028 RESID 84 (E): C 178.969 178.969 179.219 -0.250 RESID 84 (E): CA 59.348 59.348 58.959 0.390 RESID 84 (E): CB 29.462 29.462 29.575 -0.113 RESID 85 (I): N 121.839 121.839 119.022 2.817 RESID 85 (I): HA 3.917 3.917 3.843 0.074 RESID 85 (I): C 178.283 178.283 178.529 -0.246 RESID 85 (I): CA 65.208 65.208 64.900 0.308 RESID 85 (I): CB 37.080 37.080 37.875 -0.795 RESID 85 (I): H 8.001 8.001 8.114 -0.113 RESID 86 (R): N 121.328 121.328 120.285 1.043 RESID 86 (R): HA 4.260 4.260 4.133 0.127 RESID 86 (R): C 179.291 179.291 178.607 0.684 RESID 86 (R): CA 59.934 59.934 59.359 0.575 RESID 86 (R): CB 29.462 29.462 29.547 -0.085 RESID 86 (R): H 8.544 8.544 8.498 0.046 RESID 87 (E): N 118.332 118.332 116.906 1.426 RESID 87 (E): HA 4.116 4.116 4.319 -0.203 RESID 87 (E): C 179.498 179.498 178.092 1.406 RESID 87 (E): CA 59.348 59.348 58.226 1.122 RESID 87 (E): CB 29.462 29.462 29.108 0.354 RESID 87 (E): H 8.225 8.225 7.934 0.291 RESID 88 (A): N 121.839 121.839 123.274 -1.435 RESID 88 (A): HA 4.243 4.243 4.233 0.010 RESID 88 (A): C 176.715 176.715 179.514 -2.799 RESID 88 (A): CA 55.246 55.246 54.862 0.384 RESID 88 (A): CB 18.136 18.136 18.277 -0.141 RESID 88 (A): H 8.001 8.001 8.159 -0.158 RESID 89 (F): N 118.794 118.794 117.832 0.962 RESID 89 (F): HA 4.934 4.934 3.986 0.948 RESID 89 (F): C 177.370 177.370 178.136 -0.766 RESID 89 (F): CA 62.278 62.278 62.178 0.100 RESID 89 (F): CB 39.424 39.424 38.377 1.048 RESID 89 (F): H 8.630 8.630 7.902 0.728 RESID 90 (R): N 115.837 115.837 117.955 -2.118 RESID 90 (R): HA 3.862 3.862 4.029 -0.167 RESID 90 (R): C 177.590 177.590 177.829 -0.239 RESID 90 (R): CA 58.762 58.762 59.491 -0.729 RESID 90 (R): CB 30.048 30.048 29.967 0.081 RESID 90 (R): H 7.891 7.891 7.686 0.205 RESID 91 (V): N 118.382 118.382 118.442 -0.060 RESID 91 (V): C 176.343 176.343 177.921 -1.578 RESID 91 (V): CA 65.794 65.794 65.615 0.179 RESID 91 (V): CB 31.220 31.220 31.618 -0.398 RESID 91 (V): H 7.407 7.407 7.619 -0.212 RESID 92 (F): N 114.257 114.257 117.391 -3.134 RESID 92 (F): HA 4.661 4.661 4.208 0.453 RESID 92 (F): C 176.378 176.378 177.608 -1.230 RESID 92 (F): CA 59.934 59.934 60.947 -1.013 RESID 92 (F): CB 41.182 41.182 38.991 2.191 RESID 92 (F): H 6.892 6.892 7.938 -1.046 RESID 93 (D): N 116.288 116.288 119.425 -3.137 RESID 93 (D): HA 4.617 4.617 4.719 -0.102 RESID 93 (D): C 177.695 177.695 177.629 0.066 RESID 93 (D): CA 51.730 51.730 53.418 -1.688 RESID 93 (D): CB 38.838 38.838 38.942 -0.104 RESID 93 (D): H 7.847 7.847 8.645 -0.798 RESID 94 (K): N 125.440 125.440 123.848 1.592 RESID 94 (K): HA 3.889 3.889 3.946 -0.057 RESID 94 (K): C 178.290 178.290 177.926 0.364 RESID 94 (K): CA 58.762 58.762 58.930 -0.168 RESID 94 (K): CB 32.392 32.392 32.452 -0.060 RESID 94 (K): H 7.662 7.662 8.756 -1.094 RESID 95 (D): N 114.292 114.292 115.677 -1.385 RESID 95 (D): HA 4.567 4.567 4.573 -0.006 RESID 95 (D): C 177.826 177.826 176.859 0.967 RESID 95 (D): CA 52.902 52.902 54.783 -1.881 RESID 95 (D): CB 39.424 39.424 41.087 -1.663 RESID 95 (D): H 8.336 8.336 8.363 -0.027 RESID 96 (G): N 109.374 109.374 108.835 0.539 RESID 96 (G): C 175.145 175.145 174.733 0.412 RESID 96 (G): CA 47.042 47.042 46.025 1.017 RESID 96 (G): H 7.797 7.797 8.351 -0.554 RESID 97 (N): N 119.964 119.964 119.610 0.354 RESID 97 (N): HA 4.670 4.670 4.757 -0.087 RESID 97 (N): C 176.120 176.120 176.280 -0.160 RESID 97 (N): CA 52.316 52.316 51.686 0.630 RESID 97 (N): CB 38.252 38.252 39.071 -0.819 RESID 97 (N): H 8.430 8.430 8.157 0.273 RESID 98 (G): N 112.726 112.726 108.477 4.249 RESID 98 (G): C 172.751 172.751 172.422 0.329 RESID 98 (G): CA 44.698 44.698 45.502 -0.804 RESID 98 (G): H 10.638 10.638 8.108 2.530 RESID 99 (Y): N 116.415 116.415 115.858 0.557 RESID 99 (Y): C 174.795 174.795 174.121 0.674 RESID 99 (Y): CA 56.418 56.418 56.638 -0.220 RESID 99 (Y): CB 42.940 42.940 42.042 0.898 RESID 99 (Y): H 7.708 7.708 8.093 -0.385 RESID 100 (I): N 127.488 127.488 122.272 5.216 RESID 100 (I): C 175.543 175.543 175.126 0.417 RESID 100 (I): CA 61.106 61.106 59.114 1.992 RESID 100 (I): CB 39.424 39.424 38.568 0.856 RESID 100 (I): H 10.197 10.197 8.625 1.572 RESID 101 (S): N 123.860 123.860 121.846 2.014 RESID 101 (S): HA 4.973 4.973 5.089 -0.116 RESID 101 (S): C 175.300 175.300 175.428 -0.128 RESID 101 (S): CA 55.832 55.832 57.189 -1.357 RESID 101 (S): CB 66.966 66.966 65.122 1.844 RESID 101 (S): H 8.998 8.998 9.310 -0.312 RESID 102 (A): N 123.328 123.328 126.193 -2.865 RESID 102 (A): HA 3.938 3.938 4.084 -0.146 RESID 102 (A): C 179.324 179.324 179.237 0.087 RESID 102 (A): CA 55.832 55.832 55.346 0.486 RESID 102 (A): CB 17.742 17.742 18.576 -0.834 RESID 102 (A): H 9.377 9.377 8.972 0.405 RESID 103 (A): N 118.536 118.536 120.380 -1.844 RESID 103 (A): HA 4.054 4.054 4.026 0.028 RESID 103 (A): C 181.535 181.535 179.918 1.617 RESID 103 (A): CA 55.246 55.246 54.910 0.336 RESID 103 (A): CB 18.328 18.328 18.154 0.173 RESID 103 (A): H 8.317 8.317 8.547 -0.230 RESID 104 (E): N 120.419 120.419 118.625 1.794 RESID 104 (E): HA 4.033 4.033 4.121 -0.088 RESID 104 (E): C 178.950 178.950 178.996 -0.046 RESID 104 (E): CA 59.348 59.348 59.352 -0.004 RESID 104 (E): CB 28.876 28.876 29.386 -0.510 RESID 104 (E): H 7.977 7.977 7.759 0.218 RESID 105 (L): N 120.658 120.658 119.231 1.427 RESID 105 (L): HA 4.178 4.178 4.220 -0.042 RESID 105 (L): C 178.402 178.402 179.051 -0.649 RESID 105 (L): CA 58.176 58.176 57.912 0.264 RESID 105 (L): CB 41.768 41.768 41.423 0.345 RESID 105 (L): H 8.500 8.500 7.329 1.171 RESID 106 (R): N 117.807 117.807 117.974 -0.167 RESID 106 (R): HA 4.042 4.042 3.937 0.105 RESID 106 (R): C 177.506 177.506 178.619 -1.113 RESID 106 (R): CA 59.934 59.934 59.271 0.663 RESID 106 (R): CB 30.634 30.634 29.375 1.259 RESID 106 (R): H 8.727 8.727 7.626 1.101 RESID 107 (H): N 119.849 119.849 119.636 0.213 RESID 107 (H): C 177.862 177.862 177.954 -0.092 RESID 107 (H): CA 59.934 59.934 58.896 1.038 RESID 107 (H): CB 30.634 30.634 29.596 1.038 RESID 107 (H): H 8.030 8.030 7.860 0.170 RESID 108 (V): N 119.784 119.784 121.087 -1.303 RESID 108 (V): C 178.437 178.437 178.212 0.225 RESID 108 (V): CA 66.966 66.966 65.866 1.100 RESID 108 (V): CB 31.806 31.806 31.380 0.426 RESID 108 (V): H 8.322 8.322 8.339 -0.017 RESID 109 (M): N 115.699 115.699 118.198 -2.499 RESID 109 (M): HA 4.343 4.343 4.127 0.216 RESID 109 (M): C 179.296 179.296 178.769 0.527 RESID 109 (M): CA 57.004 57.004 58.553 -1.549 RESID 109 (M): CB 29.462 29.462 31.277 -1.815 RESID 109 (M): H 8.397 8.397 8.475 -0.078 RESID 110 (T): N 116.362 116.362 115.770 0.592 RESID 110 (T): C 178.290 178.290 177.698 0.592 RESID 110 (T): CA 66.380 66.380 66.693 -0.313 RESID 110 (T): CB 68.724 68.724 68.316 0.408 RESID 110 (T): H 8.296 8.296 8.377 -0.081 RESID 111 (N): N 122.809 122.809 120.820 1.989 RESID 111 (N): HA 4.619 4.619 4.540 0.079 RESID 111 (N): C 176.698 176.698 177.465 -0.767 RESID 111 (N): CA 55.832 55.832 55.702 0.130 RESID 111 (N): CB 38.252 38.252 38.490 -0.238 RESID 111 (N): H 7.936 7.936 8.565 -0.629 RESID 112 (L): N 118.523 118.523 117.931 0.592 RESID 112 (L): HA 4.322 4.322 4.103 0.219 RESID 112 (L): C 177.205 177.205 177.609 -0.404 RESID 112 (L): CA 55.246 55.246 56.300 -1.054 RESID 112 (L): CB 42.354 42.354 42.456 -0.102 RESID 112 (L): H 7.815 7.815 8.131 -0.316 RESID 113 (G): N 107.203 107.203 104.630 2.573 RESID 113 (G): C 174.354 174.354 173.890 0.464 RESID 113 (G): CA 45.284 45.284 44.368 0.916 RESID 113 (G): H 7.853 7.853 7.465 0.388 RESID 114 (E): N 120.199 120.199 121.724 -1.525 RESID 114 (E): HA 4.435 4.435 4.499 -0.064 RESID 114 (E): C 175.359 175.359 175.732 -0.373 RESID 114 (E): CA 54.660 54.660 54.586 0.075 RESID 114 (E): CB 30.634 30.634 31.203 -0.569 RESID 114 (E): H 7.909 7.909 8.421 -0.512 RESID 115 (K): N 124.425 124.425 125.881 -1.456 RESID 115 (K): HA 4.372 4.372 4.114 0.258 RESID 115 (K): C 175.464 175.464 176.048 -0.584 RESID 115 (K): CA 55.246 55.246 56.559 -1.313 RESID 115 (K): CB 31.806 31.806 31.593 0.213 RESID 115 (K): H 8.642 8.642 8.734 -0.092 RESID 116 (L): N 125.258 125.258 124.922 0.336 RESID 116 (L): HA 4.742 4.742 4.407 0.335 RESID 116 (L): C 178.351 178.351 177.089 1.262 RESID 116 (L): CA 54.074 54.074 54.675 -0.601 RESID 116 (L): CB 44.112 44.112 42.762 1.350 RESID 116 (L): H 8.102 8.102 7.906 0.196 RESID 117 (T): N 114.811 114.811 110.680 4.131 RESID 117 (T): HA 4.744 4.744 4.542 0.202 RESID 117 (T): C 175.522 175.522 174.873 0.649 RESID 117 (T): CA 60.520 60.520 60.844 -0.324 RESID 117 (T): CB 71.068 71.068 71.621 -0.553 RESID 117 (T): H 9.297 9.297 8.505 0.792 RESID 118 (D): N 121.232 121.232 125.498 -4.266 RESID 118 (D): C 178.644 178.644 178.212 0.432 RESID 118 (D): CA 57.590 57.590 57.601 -0.011 RESID 118 (D): CB 39.424 39.424 40.498 -1.074 RESID 118 (D): H 8.967 8.967 9.013 -0.046 RESID 119 (E): N 119.357 119.357 118.262 1.095 RESID 119 (E): HA 4.051 4.051 4.017 0.034 RESID 119 (E): C 178.847 178.847 178.676 0.171 RESID 119 (E): CA 59.934 59.934 59.355 0.579 RESID 119 (E): CB 28.876 28.876 29.239 -0.363 RESID 119 (E): H 8.679 8.679 8.850 -0.171 RESID 120 (E): N 118.761 118.761 120.881 -2.120 RESID 120 (E): HA 4.003 4.003 4.109 -0.106 RESID 120 (E): C 179.996 179.996 178.868 1.128 RESID 120 (E): CA 59.348 59.348 58.806 0.542 RESID 120 (E): CB 30.048 30.048 29.853 0.195 RESID 120 (E): H 7.998 7.998 7.493 0.505 RESID 121 (V): N 121.165 121.165 120.509 0.656 RESID 121 (V): HA 3.439 3.439 3.472 -0.033 RESID 121 (V): C 177.489 177.489 177.195 0.294 RESID 121 (V): CA 66.966 66.966 67.517 -0.551 RESID 121 (V): CB 31.220 31.220 31.883 -0.663 RESID 121 (V): H 8.051 8.051 8.476 -0.425 RESID 122 (D): N 119.507 119.507 118.454 1.053 RESID 122 (D): HA 4.338 4.338 4.234 0.104 RESID 122 (D): C 179.226 179.226 178.468 0.758 RESID 122 (D): CA 57.590 57.590 57.558 0.032 RESID 122 (D): CB 40.596 40.596 40.869 -0.273 RESID 122 (D): H 8.092 8.092 8.258 -0.166 RESID 123 (E): N 119.871 119.871 119.003 0.868 RESID 123 (E): HA 4.033 4.033 4.047 -0.014 RESID 123 (E): C 178.612 178.612 178.409 0.203 RESID 123 (E): CA 59.348 59.348 58.713 0.635 RESID 123 (E): CB 29.462 29.462 29.648 -0.186 RESID 123 (E): H 8.131 8.131 7.504 0.627 RESID 124 (M): N 119.395 119.395 120.752 -1.357 RESID 124 (M): CA 60.520 60.520 58.571 1.949 RESID 124 (M): CB 32.978 32.978 32.190 0.788 RESID 124 (M): H 7.781 7.781 8.329 -0.548 RESID 125 (I): HA 4.234 4.234 3.611 0.623 RESID 125 (I): C 177.530 177.530 177.965 -0.435 RESID 125 (I): CA 63.450 63.450 65.217 -1.767 RESID 125 (I): CB 35.908 35.908 37.459 -1.552 RESID 126 (R): N 118.403 118.403 119.596 -1.193 RESID 126 (R): HA 4.105 4.105 3.971 0.134 RESID 126 (R): C 178.928 178.928 178.062 0.866 RESID 126 (R): CA 59.934 59.934 58.934 1.000 RESID 126 (R): CB 30.414 30.414 29.592 0.822 RESID 126 (R): H 8.555 8.555 7.542 1.013 RESID 127 (E): N 116.347 116.347 116.757 -0.410 RESID 127 (E): HA 4.039 4.039 4.248 -0.209 RESID 127 (E): C 176.941 176.941 177.897 -0.956 RESID 127 (E): CA 58.762 58.762 57.847 0.915 RESID 127 (E): CB 30.048 30.048 30.023 0.024 RESID 127 (E): H 7.990 7.990 7.890 0.100 RESID 128 (A): N 117.251 117.251 121.463 -4.212 RESID 128 (A): HA 4.456 4.456 4.105 0.351 RESID 128 (A): C 177.757 177.757 177.991 -0.234 RESID 128 (A): CA 51.730 51.730 53.737 -2.007 RESID 128 (A): CB 21.844 21.844 19.113 2.732 RESID 128 (A): H 7.126 7.126 7.798 -0.672 RESID 129 (D): N 117.909 117.909 117.789 0.120 RESID 129 (D): HA 4.502 4.502 4.601 -0.099 RESID 129 (D): C 175.854 175.854 176.466 -0.612 RESID 129 (D): CA 54.074 54.074 55.383 -1.309 RESID 129 (D): CB 40.596 40.596 41.595 -0.999 RESID 129 (D): H 7.962 7.962 8.289 -0.327 RESID 130 (I): N 127.900 127.900 123.350 4.550 RESID 130 (I): C 177.995 177.995 176.870 1.125 RESID 130 (I): CA 63.450 63.450 61.482 1.968 RESID 130 (I): CB 38.838 38.838 38.254 0.584 RESID 130 (I): H 8.261 8.261 8.167 0.094 RESID 131 (D): N 116.678 116.678 117.587 -0.909 RESID 131 (D): HA 4.541 4.541 4.830 -0.289 RESID 131 (D): C 178.283 178.283 176.883 1.400 RESID 131 (D): CA 54.074 54.074 54.090 -0.016 RESID 131 (D): CB 40.010 40.010 41.642 -1.632 RESID 131 (D): H 8.372 8.372 8.857 -0.485 RESID 132 (G): N 108.866 108.866 109.829 -0.963 RESID 132 (G): C 175.365 175.365 174.751 0.614 RESID 132 (G): CA 47.628 47.628 46.209 1.419 RESID 132 (G): H 7.679 7.679 8.741 -1.062 RESID 133 (D): N 120.968 120.968 119.926 1.042 RESID 133 (D): HA 4.493 4.493 4.623 -0.130 RESID 133 (D): C 177.582 177.582 177.732 -0.150 RESID 133 (D): CA 53.488 53.488 52.500 0.988 RESID 133 (D): CB 40.010 40.010 40.786 -0.776 RESID 133 (D): H 8.415 8.415 8.115 0.300 RESID 134 (G): N 112.821 112.821 107.534 5.287 RESID 134 (G): C 172.847 172.847 173.573 -0.726 RESID 134 (G): CA 45.870 45.870 45.804 0.066 RESID 134 (G): H 10.300 10.300 8.155 2.145 RESID 135 (Q): N 115.391 115.391 117.095 -1.704 RESID 135 (Q): HA 5.003 5.003 5.211 -0.208 RESID 135 (Q): C 175.019 175.019 174.089 0.930 RESID 135 (Q): CA 52.902 52.902 54.146 -1.244 RESID 135 (Q): CB 32.978 32.978 33.630 -0.652 RESID 135 (Q): H 8.022 8.022 8.242 -0.220 RESID 136 (V): N 125.596 125.596 117.018 8.578 RESID 136 (V): HA 5.134 5.134 4.845 0.289 RESID 136 (V): C 175.912 175.912 174.801 1.111 RESID 136 (V): CA 61.613 61.613 59.479 2.134 RESID 136 (V): CB 33.694 33.694 35.014 -1.321 RESID 136 (V): H 9.176 9.176 8.447 0.729 RESID 137 (N): N 129.229 129.229 122.997 6.232 RESID 137 (N): HA 5.371 5.371 4.748 0.623 RESID 137 (N): C 174.805 174.805 177.050 -2.245 RESID 137 (N): CA 51.144 51.144 52.714 -1.570 RESID 137 (N): CB 38.252 38.252 38.725 -0.473 RESID 137 (N): H 9.576 9.576 8.412 1.164 RESID 138 (Y): N 118.597 118.597 120.336 -1.739 RESID 138 (Y): C 176.119 176.119 177.944 -1.825 RESID 138 (Y): CA 62.278 62.278 62.754 -0.476 RESID 138 (Y): CB 37.666 37.666 38.179 -0.513 RESID 138 (Y): H 8.268 8.268 8.908 -0.640 RESID 139 (E): N 118.441 118.441 120.056 -1.615 RESID 139 (E): HA 4.123 4.123 4.184 -0.061 RESID 139 (E): C 179.189 179.189 179.032 0.157 RESID 139 (E): CA 59.934 59.934 60.082 -0.148 RESID 139 (E): CB 28.876 28.876 29.035 -0.159 RESID 139 (E): H 8.087 8.087 8.978 -0.891 RESID 140 (E): N 120.992 120.992 118.262 2.730 RESID 140 (E): HA 3.914 3.914 4.066 -0.152 RESID 140 (E): C 179.328 179.328 178.764 0.564 RESID 140 (E): CA 58.762 58.762 59.300 -0.538 RESID 140 (E): CB 29.462 29.462 29.279 0.183 RESID 140 (E): H 7.761 7.761 8.832 -1.071 RESID 141 (F): N 123.798 123.798 119.513 4.285 RESID 141 (F): C 176.843 176.843 176.826 0.017 RESID 141 (F): CA 61.692 61.692 61.244 0.448 RESID 141 (F): CB 39.917 39.917 39.742 0.175 RESID 141 (F): H 8.529 8.529 7.537 0.992 RESID 142 (V): N 119.218 119.218 120.142 -0.924 RESID 142 (V): C 179.497 179.497 178.136 1.361 RESID 142 (V): CA 66.966 66.966 66.785 0.181 RESID 142 (V): CB 31.220 31.220 31.188 0.032 RESID 142 (V): H 8.672 8.672 8.868 -0.196 RESID 143 (Q): N 118.362 118.362 116.663 1.699 RESID 143 (Q): HA 3.845 3.845 3.984 -0.139 RESID 143 (Q): C 177.881 177.881 177.663 0.218 RESID 143 (Q): CA 58.762 58.762 57.909 0.853 RESID 143 (Q): CB 27.704 27.704 28.420 -0.716 RESID 143 (Q): H 7.550 7.550 8.178 -0.628 RESID 144 (M): N 116.720 116.720 116.008 0.712 RESID 144 (M): C 177.803 177.803 177.387 0.416 RESID 144 (M): CA 56.418 56.418 55.221 1.197 RESID 144 (M): CB 31.806 31.806 32.825 -1.019 RESID 144 (M): H 7.300 7.300 7.529 -0.229 RESID 145 (M): N 116.116 116.116 119.935 -3.819 RESID 145 (M): HA 4.115 4.115 3.710 0.405 RESID 145 (M): C 177.203 177.203 176.036 1.167 RESID 145 (M): CA 56.418 56.418 56.341 0.077 RESID 145 (M): CB 31.806 31.806 31.954 -0.148 RESID 145 (M): H 7.732 7.732 7.969 -0.237 RESID 146 (T): N 108.868 108.868 112.448 -3.580 RESID 146 (T): HA 4.288 4.288 4.208 0.080 RESID 146 (T): C 174.154 174.154 174.797 -0.643 RESID 146 (T): CA 61.692 61.692 62.443 -0.751 RESID 146 (T): CB 69.896 69.896 68.671 1.225 RESID 146 (T): H 7.649 7.649 7.945 -0.296 RESID 147 (A): N 126.934 126.934 124.004 2.930 RESID 147 (A): HA 4.287 4.287 4.395 -0.108 RESID 147 (A): C 176.686 176.686 176.714 -0.028 RESID 147 (A): CA 52.902 52.902 51.559 1.343 RESID 147 (A): CB 18.914 18.914 17.946 0.968 RESID 147 (A): H 7.546 7.546 7.568 -0.022 N HA C CA CB H RESID 80 (D): -0.273 ----- -0.090 0.838 0.077 -0.050 RESID 81 (S): 1.954 -0.015 0.300 -2.667 2.056 0.221 RESID 82 (E): 2.288 0.014 0.528 0.547 17.174 0.656 RESID 83 (E): 0.641 ----- ----- 0.264 0.849 -0.113 RESID 84 (E): ----- 0.028 -0.250 0.390 -0.113 ----- RESID 85 (I): 2.817 0.074 -0.246 0.308 -0.795 -0.113 RESID 86 (R): 1.043 0.127 0.684 0.575 -0.085 0.046 RESID 87 (E): 1.426 -0.203 1.406 1.122 0.354 0.291 RESID 88 (A): -1.435 0.010 -2.799 0.384 -0.141 -0.158 RESID 89 (F): 0.962 0.948 -0.766 0.100 1.048 0.728 RESID 90 (R): -2.118 -0.167 -0.239 -0.729 0.081 0.205 RESID 91 (V): -0.060 ----- -1.578 0.179 -0.398 -0.212 RESID 92 (F): -3.134 0.453 -1.230 -1.013 2.191 -1.046 RESID 93 (D): -3.137 -0.102 0.066 -1.688 -0.104 -0.798 RESID 94 (K): 1.592 -0.057 0.364 -0.168 -0.060 -1.094 RESID 95 (D): -1.385 -0.006 0.967 -1.881 -1.663 -0.027 RESID 96 (G): 0.539 ----- 0.412 1.017 ----- -0.554 RESID 97 (N): 0.354 -0.087 -0.160 0.630 -0.819 0.273 RESID 98 (G): 4.249 ----- 0.329 -0.804 ----- 2.530 RESID 99 (Y): 0.557 ----- 0.674 -0.220 0.898 -0.385 RESID 100 (I): 5.216 ----- 0.417 1.992 0.856 1.572 RESID 101 (S): 2.014 -0.116 -0.128 -1.357 1.844 -0.312 RESID 102 (A): -2.865 -0.146 0.087 0.486 -0.834 0.405 RESID 103 (A): -1.844 0.028 1.617 0.336 0.173 -0.230 RESID 104 (E): 1.794 -0.088 -0.046 -0.004 -0.510 0.218 RESID 105 (L): 1.427 -0.042 -0.649 0.264 0.345 1.171 RESID 106 (R): -0.167 0.105 -1.113 0.663 1.259 1.101 RESID 107 (H): 0.213 ----- -0.092 1.038 1.038 0.170 RESID 108 (V): -1.303 ----- 0.225 1.100 0.426 -0.017 RESID 109 (M): -2.499 0.216 0.527 -1.549 -1.815 -0.078 RESID 110 (T): 0.592 ----- 0.592 -0.313 0.408 -0.081 RESID 111 (N): 1.989 0.079 -0.767 0.130 -0.238 -0.629 RESID 112 (L): 0.592 0.219 -0.404 -1.054 -0.102 -0.316 RESID 113 (G): 2.573 ----- 0.464 0.916 ----- 0.388 RESID 114 (E): -1.525 -0.064 -0.373 0.075 -0.569 -0.512 RESID 115 (K): -1.456 0.258 -0.584 -1.313 0.213 -0.092 RESID 116 (L): 0.336 0.335 1.262 -0.601 1.350 0.196 RESID 117 (T): 4.131 0.202 0.649 -0.324 -0.553 0.792 RESID 118 (D): -4.266 ----- 0.432 -0.011 -1.074 -0.046 RESID 119 (E): 1.095 0.034 0.171 0.579 -0.363 -0.171 RESID 120 (E): -2.120 -0.106 1.128 0.542 0.195 0.505 RESID 121 (V): 0.656 -0.033 0.294 -0.551 -0.663 -0.425 RESID 122 (D): 1.053 0.104 0.758 0.032 -0.273 -0.166 RESID 123 (E): 0.868 -0.014 0.203 0.635 -0.186 0.627 RESID 124 (M): -1.357 ----- ----- 1.949 0.788 -0.548 RESID 125 (I): ----- 0.623 -0.435 -1.767 -1.552 ----- RESID 126 (R): -1.193 0.134 0.866 1.000 0.822 1.013 RESID 127 (E): -0.410 -0.209 -0.956 0.915 0.024 0.100 RESID 128 (A): -4.212 0.351 -0.234 -2.007 2.732 -0.672 RESID 129 (D): 0.120 -0.099 -0.612 -1.309 -0.999 -0.327 RESID 130 (I): 4.550 ----- 1.125 1.968 0.584 0.094 RESID 131 (D): -0.909 -0.289 1.400 -0.016 -1.632 -0.485 RESID 132 (G): -0.963 ----- 0.614 1.419 ----- -1.062 RESID 133 (D): 1.042 -0.130 -0.150 0.988 -0.776 0.300 RESID 134 (G): 5.287 ----- -0.726 0.066 ----- 2.145 RESID 135 (Q): -1.704 -0.208 0.930 -1.244 -0.652 -0.220 RESID 136 (V): 8.578 0.289 1.111 2.134 -1.321 0.729 RESID 137 (N): 6.232 0.623 -2.245 -1.570 -0.473 1.164 RESID 138 (Y): -1.739 ----- -1.825 -0.476 -0.513 -0.640 RESID 139 (E): -1.615 -0.061 0.157 -0.148 -0.159 -0.891 RESID 140 (E): 2.730 -0.152 0.564 -0.538 0.183 -1.071 RESID 141 (F): 4.285 ----- 0.017 0.448 0.175 0.992 RESID 142 (V): -0.924 ----- 1.361 0.181 0.032 -0.196 RESID 143 (Q): 1.699 -0.139 0.218 0.853 -0.716 -0.628 RESID 144 (M): 0.712 ----- 0.416 1.197 -1.019 -0.229 RESID 145 (M): -3.819 0.405 1.167 0.077 -0.148 -0.237 RESID 146 (T): -3.580 0.080 -0.643 -0.751 1.225 -0.296 RESID 147 (A): 2.930 -0.108 -0.028 1.343 0.968 -0.022 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 67 Average Difference: -0.426 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 58 Average Difference: -0.103 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 67 Average Difference: -0.091 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 69 Average Difference: -0.040 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 2.339 ppm Count: 64 Average Difference: -0.309 +/- 2.337 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 67 Average Difference: -0.053 +/- 0.704 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 113.560 0.727 RESID 79 (T): HA 4.281 4.281 4.541 -0.260 RESID 79 (T): C 174.598 174.598 174.755 -0.157 RESID 79 (T): CA 62.278 62.278 61.246 1.032 RESID 79 (T): CB 69.310 69.310 71.676 -2.366 RESID 79 (T): H 8.299 8.299 8.241 0.058 RESID 80 (D): N 122.311 122.311 122.998 -0.687 RESID 80 (D): C 176.788 176.788 175.672 1.116 RESID 80 (D): CA 54.660 54.660 56.267 -1.607 RESID 80 (D): CB 41.182 41.182 41.244 -0.062 RESID 80 (D): H 8.447 8.447 9.054 -0.607 RESID 81 (S): N 116.934 116.934 110.281 6.653 RESID 81 (S): HA 4.022 4.022 4.578 -0.556 RESID 81 (S): C 175.337 175.337 174.030 1.307 RESID 81 (S): CA 58.762 58.762 57.202 1.560 RESID 81 (S): CB 64.036 64.036 65.619 -1.583 RESID 81 (S): H 8.351 8.351 7.437 0.914 RESID 82 (E): N 123.423 123.423 121.449 1.974 RESID 82 (E): HA 4.112 4.112 3.958 0.154 RESID 82 (E): C 178.067 178.067 177.688 0.379 RESID 82 (E): CA 59.348 59.348 58.975 0.373 RESID 82 (E): CB 46.749 46.749 29.571 17.178 RESID 82 (E): H 8.588 8.588 8.929 -0.341 RESID 83 (E): N 118.987 118.987 120.119 -1.132 RESID 83 (E): CA 59.348 59.348 59.338 0.010 RESID 83 (E): CB 29.462 29.462 29.394 0.068 RESID 83 (E): H 8.412 8.412 7.605 0.807 RESID 84 (E): HA 4.116 4.116 4.099 0.017 RESID 84 (E): C 178.969 178.969 179.560 -0.591 RESID 84 (E): CA 59.348 59.348 59.323 0.025 RESID 84 (E): CB 29.462 29.462 29.418 0.044 RESID 85 (I): N 121.839 121.839 119.785 2.054 RESID 85 (I): HA 3.917 3.917 3.865 0.052 RESID 85 (I): C 178.283 178.283 178.764 -0.481 RESID 85 (I): CA 65.208 65.208 65.198 0.010 RESID 85 (I): CB 37.080 37.080 37.889 -0.808 RESID 85 (I): H 8.001 8.001 7.923 0.078 RESID 86 (R): N 121.328 121.328 119.253 2.075 RESID 86 (R): HA 4.260 4.260 4.168 0.092 RESID 86 (R): C 179.291 179.291 178.703 0.588 RESID 86 (R): CA 59.934 59.934 59.273 0.661 RESID 86 (R): CB 29.462 29.462 29.486 -0.024 RESID 86 (R): H 8.544 8.544 8.539 0.005 RESID 87 (E): N 118.332 118.332 118.546 -0.214 RESID 87 (E): HA 4.116 4.116 4.212 -0.096 RESID 87 (E): C 179.498 179.498 177.996 1.502 RESID 87 (E): CA 59.348 59.348 58.387 0.961 RESID 87 (E): CB 29.462 29.462 29.314 0.148 RESID 87 (E): H 8.225 8.225 7.877 0.348 RESID 88 (A): N 121.839 121.839 122.924 -1.085 RESID 88 (A): HA 4.243 4.243 4.295 -0.052 RESID 88 (A): C 176.715 176.715 179.354 -2.639 RESID 88 (A): CA 55.246 55.246 54.816 0.430 RESID 88 (A): CB 18.136 18.136 18.575 -0.439 RESID 88 (A): H 8.001 8.001 8.333 -0.332 RESID 89 (F): N 118.794 118.794 118.633 0.161 RESID 89 (F): HA 4.934 4.934 4.104 0.830 RESID 89 (F): C 177.370 177.370 178.028 -0.658 RESID 89 (F): CA 62.278 62.278 62.118 0.160 RESID 89 (F): CB 39.424 39.424 38.513 0.911 RESID 89 (F): H 8.630 8.630 7.977 0.653 RESID 90 (R): N 115.837 115.837 117.932 -2.095 RESID 90 (R): HA 3.862 3.862 4.017 -0.155 RESID 90 (R): C 177.590 177.590 178.216 -0.626 RESID 90 (R): CA 58.762 58.762 59.280 -0.518 RESID 90 (R): CB 30.048 30.048 29.668 0.380 RESID 90 (R): H 7.891 7.891 7.812 0.079 RESID 91 (V): N 118.382 118.382 117.033 1.349 RESID 91 (V): C 176.343 176.343 176.939 -0.596 RESID 91 (V): CA 65.794 65.794 65.364 0.430 RESID 91 (V): CB 31.220 31.220 31.406 -0.186 RESID 91 (V): H 7.407 7.407 7.743 -0.336 RESID 92 (F): N 114.257 114.257 116.788 -2.531 RESID 92 (F): HA 4.661 4.661 4.238 0.423 RESID 92 (F): C 176.378 176.378 177.801 -1.423 RESID 92 (F): CA 59.934 59.934 60.552 -0.618 RESID 92 (F): CB 41.182 41.182 38.741 2.441 RESID 92 (F): H 6.892 6.892 7.254 -0.362 RESID 93 (D): N 116.288 116.288 119.546 -3.258 RESID 93 (D): HA 4.617 4.617 4.806 -0.189 RESID 93 (D): C 177.695 177.695 177.302 0.393 RESID 93 (D): CA 51.730 51.730 53.264 -1.534 RESID 93 (D): CB 38.838 38.838 38.860 -0.022 RESID 93 (D): H 7.847 7.847 8.697 -0.850 RESID 94 (K): N 125.440 125.440 120.500 4.940 RESID 94 (K): HA 3.889 3.889 3.948 -0.059 RESID 94 (K): C 178.290 178.290 177.372 0.918 RESID 94 (K): CA 58.762 58.762 59.384 -0.622 RESID 94 (K): CB 32.392 32.392 32.647 -0.255 RESID 94 (K): H 7.662 7.662 8.431 -0.769 RESID 95 (D): N 114.292 114.292 114.865 -0.573 RESID 95 (D): HA 4.567 4.567 4.556 0.011 RESID 95 (D): C 177.826 177.826 177.119 0.707 RESID 95 (D): CA 52.902 52.902 53.114 -0.212 RESID 95 (D): CB 39.424 39.424 39.142 0.282 RESID 95 (D): H 8.336 8.336 8.195 0.141 RESID 96 (G): N 109.374 109.374 107.740 1.634 RESID 96 (G): C 175.145 175.145 175.396 -0.251 RESID 96 (G): CA 47.042 47.042 46.359 0.683 RESID 96 (G): H 7.797 7.797 7.878 -0.081 RESID 97 (N): N 119.964 119.964 117.898 2.066 RESID 97 (N): HA 4.670 4.670 4.617 0.053 RESID 97 (N): C 176.120 176.120 176.766 -0.646 RESID 97 (N): CA 52.316 52.316 52.818 -0.501 RESID 97 (N): CB 38.252 38.252 39.085 -0.833 RESID 97 (N): H 8.430 8.430 8.327 0.103 RESID 98 (G): N 112.726 112.726 107.381 5.345 RESID 98 (G): C 172.751 172.751 172.785 -0.034 RESID 98 (G): CA 44.698 44.698 45.450 -0.752 RESID 98 (G): H 10.638 10.638 8.329 2.309 RESID 99 (Y): N 116.415 116.415 115.904 0.511 RESID 99 (Y): C 174.795 174.795 173.429 1.366 RESID 99 (Y): CA 56.418 56.418 56.680 -0.262 RESID 99 (Y): CB 42.940 42.940 41.847 1.093 RESID 99 (Y): H 7.708 7.708 7.264 0.444 RESID 100 (I): N 127.488 127.488 120.278 7.210 RESID 100 (I): C 175.543 175.543 174.994 0.549 RESID 100 (I): CA 61.106 61.106 58.806 2.300 RESID 100 (I): CB 39.424 39.424 38.567 0.857 RESID 100 (I): H 10.197 10.197 8.223 1.974 RESID 101 (S): N 123.860 123.860 121.806 2.054 RESID 101 (S): HA 4.973 4.973 4.849 0.124 RESID 101 (S): C 175.300 175.300 175.203 0.097 RESID 101 (S): CA 55.832 55.832 56.953 -1.121 RESID 101 (S): CB 66.966 66.966 65.376 1.590 RESID 101 (S): H 8.998 8.998 8.888 0.110 RESID 102 (A): N 123.328 123.328 125.246 -1.918 RESID 102 (A): HA 3.938 3.938 4.072 -0.134 RESID 102 (A): C 179.324 179.324 179.202 0.122 RESID 102 (A): CA 55.832 55.832 55.210 0.622 RESID 102 (A): CB 17.742 17.742 18.526 -0.784 RESID 102 (A): H 9.377 9.377 8.969 0.408 RESID 103 (A): N 118.536 118.536 120.394 -1.858 RESID 103 (A): HA 4.054 4.054 3.842 0.212 RESID 103 (A): C 181.535 181.535 179.421 2.114 RESID 103 (A): CA 55.246 55.246 54.688 0.558 RESID 103 (A): CB 18.328 18.328 18.069 0.259 RESID 103 (A): H 8.317 8.317 8.349 -0.032 RESID 104 (E): N 120.419 120.419 118.154 2.265 RESID 104 (E): HA 4.033 4.033 4.052 -0.019 RESID 104 (E): C 178.950 178.950 178.989 -0.039 RESID 104 (E): CA 59.348 59.348 59.181 0.167 RESID 104 (E): CB 28.876 28.876 29.327 -0.451 RESID 104 (E): H 7.977 7.977 7.946 0.031 RESID 105 (L): N 120.658 120.658 119.186 1.472 RESID 105 (L): HA 4.178 4.178 4.280 -0.102 RESID 105 (L): C 178.402 178.402 179.080 -0.678 RESID 105 (L): CA 58.176 58.176 57.878 0.298 RESID 105 (L): CB 41.768 41.768 41.393 0.375 RESID 105 (L): H 8.500 8.500 7.358 1.142 RESID 106 (R): N 117.807 117.807 118.255 -0.448 RESID 106 (R): HA 4.042 4.042 4.021 0.021 RESID 106 (R): C 177.506 177.506 178.785 -1.279 RESID 106 (R): CA 59.934 59.934 59.439 0.495 RESID 106 (R): CB 30.634 30.634 29.575 1.060 RESID 106 (R): H 8.727 8.727 7.531 1.196 RESID 107 (H): N 119.849 119.849 119.783 0.066 RESID 107 (H): C 177.862 177.862 178.078 -0.216 RESID 107 (H): CA 59.934 59.934 58.507 1.427 RESID 107 (H): CB 30.634 30.634 30.158 0.476 RESID 107 (H): H 8.030 8.030 7.826 0.204 RESID 108 (V): N 119.784 119.784 119.894 -0.110 RESID 108 (V): C 178.437 178.437 177.868 0.569 RESID 108 (V): CA 66.966 66.966 66.727 0.239 RESID 108 (V): CB 31.806 31.806 30.931 0.875 RESID 108 (V): H 8.322 8.322 8.548 -0.226 RESID 109 (M): N 115.699 115.699 118.384 -2.685 RESID 109 (M): HA 4.343 4.343 4.120 0.223 RESID 109 (M): C 179.296 179.296 178.764 0.532 RESID 109 (M): CA 57.004 57.004 58.402 -1.398 RESID 109 (M): CB 29.462 29.462 31.176 -1.714 RESID 109 (M): H 8.397 8.397 8.486 -0.089 RESID 110 (T): N 116.362 116.362 115.406 0.956 RESID 110 (T): C 178.290 178.290 176.587 1.703 RESID 110 (T): CA 66.380 66.380 67.052 -0.673 RESID 110 (T): CB 68.724 68.724 68.445 0.279 RESID 110 (T): H 8.296 8.296 7.900 0.396 RESID 111 (N): N 122.809 122.809 119.960 2.849 RESID 111 (N): HA 4.619 4.619 4.508 0.111 RESID 111 (N): C 176.698 176.698 177.698 -1.000 RESID 111 (N): CA 55.832 55.832 55.352 0.480 RESID 111 (N): CB 38.252 38.252 38.443 -0.191 RESID 111 (N): H 7.936 7.936 8.182 -0.246 RESID 112 (L): N 118.523 118.523 117.695 0.828 RESID 112 (L): HA 4.322 4.322 4.118 0.204 RESID 112 (L): C 177.205 177.205 177.921 -0.716 RESID 112 (L): CA 55.246 55.246 56.345 -1.099 RESID 112 (L): CB 42.354 42.354 42.364 -0.010 RESID 112 (L): H 7.815 7.815 8.305 -0.490 RESID 113 (G): N 107.203 107.203 104.149 3.054 RESID 113 (G): C 174.354 174.354 173.994 0.360 RESID 113 (G): CA 45.284 45.284 44.415 0.869 RESID 113 (G): H 7.853 7.853 7.266 0.587 RESID 114 (E): N 120.199 120.199 121.706 -1.507 RESID 114 (E): HA 4.435 4.435 4.507 -0.072 RESID 114 (E): C 175.359 175.359 175.663 -0.304 RESID 114 (E): CA 54.660 54.660 54.654 0.006 RESID 114 (E): CB 30.634 30.634 31.377 -0.743 RESID 114 (E): H 7.909 7.909 8.557 -0.648 RESID 115 (K): N 124.425 124.425 126.223 -1.798 RESID 115 (K): HA 4.372 4.372 4.232 0.140 RESID 115 (K): C 175.464 175.464 176.282 -0.818 RESID 115 (K): CA 55.246 55.246 56.155 -0.909 RESID 115 (K): CB 31.806 31.806 31.897 -0.091 RESID 115 (K): H 8.642 8.642 8.722 -0.080 RESID 116 (L): N 125.258 125.258 125.734 -0.476 RESID 116 (L): HA 4.742 4.742 4.350 0.392 RESID 116 (L): C 178.351 178.351 176.952 1.399 RESID 116 (L): CA 54.074 54.074 55.015 -0.941 RESID 116 (L): CB 44.112 44.112 43.265 0.847 RESID 116 (L): H 8.102 8.102 7.926 0.176 RESID 117 (T): N 114.811 114.811 111.024 3.787 RESID 117 (T): HA 4.744 4.744 4.599 0.145 RESID 117 (T): C 175.522 175.522 175.089 0.433 RESID 117 (T): CA 60.520 60.520 60.590 -0.070 RESID 117 (T): CB 71.068 71.068 71.538 -0.470 RESID 117 (T): H 9.297 9.297 8.511 0.786 RESID 118 (D): N 121.232 121.232 125.129 -3.897 RESID 118 (D): C 178.644 178.644 178.306 0.338 RESID 118 (D): CA 57.590 57.590 57.745 -0.155 RESID 118 (D): CB 39.424 39.424 40.346 -0.922 RESID 118 (D): H 8.967 8.967 9.040 -0.073 RESID 119 (E): N 119.357 119.357 117.989 1.368 RESID 119 (E): HA 4.051 4.051 3.995 0.056 RESID 119 (E): C 178.847 178.847 178.975 -0.128 RESID 119 (E): CA 59.934 59.934 59.597 0.336 RESID 119 (E): CB 28.876 28.876 29.349 -0.474 RESID 119 (E): H 8.679 8.679 8.858 -0.179 RESID 120 (E): N 118.761 118.761 120.000 -1.239 RESID 120 (E): HA 4.003 4.003 4.067 -0.064 RESID 120 (E): C 179.996 179.996 179.051 0.945 RESID 120 (E): CA 59.348 59.348 59.029 0.319 RESID 120 (E): CB 30.048 30.048 29.793 0.255 RESID 120 (E): H 7.998 7.998 7.531 0.467 RESID 121 (V): N 121.165 121.165 120.960 0.205 RESID 121 (V): HA 3.439 3.439 3.579 -0.140 RESID 121 (V): C 177.489 177.489 177.654 -0.165 RESID 121 (V): CA 66.966 66.966 67.199 -0.233 RESID 121 (V): CB 31.220 31.220 31.576 -0.356 RESID 121 (V): H 8.051 8.051 8.518 -0.467 RESID 122 (D): N 119.507 119.507 118.565 0.942 RESID 122 (D): HA 4.338 4.338 4.256 0.082 RESID 122 (D): C 179.226 179.226 178.909 0.317 RESID 122 (D): CA 57.590 57.590 57.458 0.132 RESID 122 (D): CB 40.596 40.596 40.759 -0.163 RESID 122 (D): H 8.092 8.092 8.371 -0.279 RESID 123 (E): N 119.871 119.871 119.017 0.854 RESID 123 (E): HA 4.033 4.033 4.036 -0.003 RESID 123 (E): C 178.612 178.612 178.786 -0.174 RESID 123 (E): CA 59.348 59.348 58.713 0.635 RESID 123 (E): CB 29.462 29.462 29.650 -0.188 RESID 123 (E): H 8.131 8.131 7.618 0.513 RESID 124 (M): N 119.395 119.395 121.262 -1.867 RESID 124 (M): CA 60.520 60.520 58.736 1.784 RESID 124 (M): CB 32.978 32.978 32.214 0.764 RESID 124 (M): H 7.781 7.781 8.355 -0.574 RESID 125 (I): HA 4.234 4.234 3.578 0.656 RESID 125 (I): C 177.530 177.530 177.857 -0.327 RESID 125 (I): CA 63.450 63.450 65.245 -1.795 RESID 125 (I): CB 35.908 35.908 37.478 -1.570 RESID 126 (R): N 118.403 118.403 119.373 -0.970 RESID 126 (R): HA 4.105 4.105 3.962 0.143 RESID 126 (R): C 178.928 178.928 178.354 0.574 RESID 126 (R): CA 59.934 59.934 59.022 0.912 RESID 126 (R): CB 30.414 30.414 29.415 0.999 RESID 126 (R): H 8.555 8.555 7.554 1.001 RESID 127 (E): N 116.347 116.347 117.395 -1.048 RESID 127 (E): HA 4.039 4.039 4.191 -0.152 RESID 127 (E): C 176.941 176.941 177.897 -0.956 RESID 127 (E): CA 58.762 58.762 58.169 0.593 RESID 127 (E): CB 30.048 30.048 29.844 0.204 RESID 127 (E): H 7.990 7.990 7.743 0.247 RESID 128 (A): N 117.251 117.251 120.963 -3.712 RESID 128 (A): HA 4.456 4.456 4.105 0.351 RESID 128 (A): C 177.757 177.757 177.860 -0.103 RESID 128 (A): CA 51.730 51.730 53.342 -1.612 RESID 128 (A): CB 21.844 21.844 19.302 2.542 RESID 128 (A): H 7.126 7.126 7.516 -0.390 RESID 129 (D): N 117.909 117.909 118.534 -0.625 RESID 129 (D): HA 4.502 4.502 4.450 0.052 RESID 129 (D): C 175.854 175.854 176.805 -0.951 RESID 129 (D): CA 54.074 54.074 55.357 -1.283 RESID 129 (D): CB 40.596 40.596 41.020 -0.424 RESID 129 (D): H 7.962 7.962 8.360 -0.398 RESID 130 (I): N 127.900 127.900 125.191 2.709 RESID 130 (I): C 177.995 177.995 177.308 0.687 RESID 130 (I): CA 63.450 63.450 61.568 1.882 RESID 130 (I): CB 38.838 38.838 37.896 0.942 RESID 130 (I): H 8.261 8.261 8.222 0.039 RESID 131 (D): N 116.678 116.678 118.546 -1.868 RESID 131 (D): HA 4.541 4.541 4.698 -0.157 RESID 131 (D): C 178.283 178.283 177.132 1.151 RESID 131 (D): CA 54.074 54.074 54.006 0.068 RESID 131 (D): CB 40.010 40.010 40.788 -0.778 RESID 131 (D): H 8.372 8.372 7.984 0.388 RESID 132 (G): N 108.866 108.866 109.167 -0.301 RESID 132 (G): C 175.365 175.365 174.509 0.856 RESID 132 (G): CA 47.628 47.628 46.186 1.442 RESID 132 (G): H 7.679 7.679 8.591 -0.912 RESID 133 (D): N 120.968 120.968 119.677 1.291 RESID 133 (D): HA 4.493 4.493 4.618 -0.125 RESID 133 (D): C 177.582 177.582 177.260 0.322 RESID 133 (D): CA 53.488 53.488 53.776 -0.289 RESID 133 (D): CB 40.010 40.010 42.825 -2.815 RESID 133 (D): H 8.415 8.415 8.291 0.124 RESID 134 (G): N 112.821 112.821 109.349 3.472 RESID 134 (G): C 172.847 172.847 172.434 0.413 RESID 134 (G): CA 45.870 45.870 45.246 0.624 RESID 134 (G): H 10.300 10.300 8.680 1.620 RESID 135 (Q): N 115.391 115.391 117.685 -2.294 RESID 135 (Q): HA 5.003 5.003 5.125 -0.122 RESID 135 (Q): C 175.019 175.019 174.860 0.159 RESID 135 (Q): CA 52.902 52.902 54.320 -1.418 RESID 135 (Q): CB 32.978 32.978 32.267 0.712 RESID 135 (Q): H 8.022 8.022 7.577 0.445 RESID 136 (V): N 125.596 125.596 119.693 5.903 RESID 136 (V): HA 5.134 5.134 4.692 0.442 RESID 136 (V): C 175.912 175.912 174.917 0.995 RESID 136 (V): CA 61.613 61.613 59.825 1.788 RESID 136 (V): CB 33.694 33.694 34.700 -1.006 RESID 136 (V): H 9.176 9.176 8.354 0.822 RESID 137 (N): N 129.229 129.229 124.353 4.876 RESID 137 (N): HA 5.371 5.371 4.637 0.734 RESID 137 (N): C 174.805 174.805 176.668 -1.863 RESID 137 (N): CA 51.144 51.144 54.279 -3.135 RESID 137 (N): CB 38.252 38.252 38.904 -0.652 RESID 137 (N): H 9.576 9.576 8.314 1.262 RESID 138 (Y): N 118.597 118.597 119.244 -0.647 RESID 138 (Y): C 176.119 176.119 177.884 -1.765 RESID 138 (Y): CA 62.278 62.278 62.271 0.007 RESID 138 (Y): CB 37.666 37.666 38.079 -0.413 RESID 138 (Y): H 8.268 8.268 8.877 -0.609 RESID 139 (E): N 118.441 118.441 120.176 -1.735 RESID 139 (E): HA 4.123 4.123 4.168 -0.045 RESID 139 (E): C 179.189 179.189 178.768 0.421 RESID 139 (E): CA 59.934 59.934 59.943 -0.009 RESID 139 (E): CB 28.876 28.876 29.091 -0.215 RESID 139 (E): H 8.087 8.087 8.926 -0.839 RESID 140 (E): N 120.992 120.992 117.257 3.735 RESID 140 (E): HA 3.914 3.914 4.091 -0.177 RESID 140 (E): C 179.328 179.328 177.985 1.343 RESID 140 (E): CA 58.762 58.762 59.068 -0.306 RESID 140 (E): CB 29.462 29.462 29.244 0.218 RESID 140 (E): H 7.761 7.761 8.788 -1.027 RESID 141 (F): N 123.798 123.798 118.229 5.569 RESID 141 (F): C 176.843 176.843 177.092 -0.249 RESID 141 (F): CA 61.692 61.692 60.416 1.276 RESID 141 (F): CB 39.917 39.917 40.129 -0.212 RESID 141 (F): H 8.529 8.529 7.432 1.097 RESID 142 (V): N 119.218 119.218 117.079 2.139 RESID 142 (V): C 179.497 179.497 177.002 2.495 RESID 142 (V): CA 66.966 66.966 64.645 2.321 RESID 142 (V): CB 31.220 31.220 30.977 0.243 RESID 142 (V): H 8.672 8.672 8.246 0.426 RESID 143 (Q): N 118.362 118.362 119.477 -1.115 RESID 143 (Q): HA 3.845 3.845 4.047 -0.202 RESID 143 (Q): C 177.881 177.881 177.200 0.681 RESID 143 (Q): CA 58.762 58.762 58.414 0.348 RESID 143 (Q): CB 27.704 27.704 28.732 -1.028 RESID 143 (Q): H 7.550 7.550 8.093 -0.543 RESID 144 (M): N 116.720 116.720 114.896 1.824 RESID 144 (M): C 177.803 177.803 177.004 0.799 RESID 144 (M): CA 56.418 56.418 56.025 0.393 RESID 144 (M): CB 31.806 31.806 33.370 -1.564 RESID 144 (M): H 7.300 7.300 7.300 0.000 RESID 145 (M): N 116.116 116.116 119.951 -3.835 RESID 145 (M): HA 4.115 4.115 4.058 0.057 RESID 145 (M): C 177.203 177.203 176.397 0.806 RESID 145 (M): CA 56.418 56.418 56.046 0.372 RESID 145 (M): CB 31.806 31.806 33.476 -1.670 RESID 145 (M): H 7.732 7.732 7.795 -0.063 RESID 146 (T): N 108.868 108.868 119.283 -10.415 RESID 146 (T): HA 4.288 4.288 4.108 0.180 RESID 146 (T): C 174.154 174.154 174.203 -0.049 RESID 146 (T): CA 61.692 61.692 63.846 -2.154 RESID 146 (T): CB 69.896 69.896 69.220 0.676 RESID 146 (T): H 7.649 7.649 8.298 -0.649 RESID 147 (A): N 126.934 126.934 123.092 3.842 RESID 147 (A): HA 4.287 4.287 4.166 0.121 RESID 147 (A): C 176.686 176.686 177.584 -0.898 RESID 147 (A): CA 52.902 52.902 52.806 0.096 RESID 147 (A): CB 18.914 18.914 18.770 0.144 RESID 147 (A): H 7.546 7.546 7.866 -0.320 N HA C CA CB H RESID 80 (D): -0.687 ----- 1.116 -1.607 -0.062 -0.607 RESID 81 (S): 6.653 -0.556 1.307 1.560 -1.583 0.914 RESID 82 (E): 1.974 0.154 0.379 0.373 17.178 -0.341 RESID 83 (E): -1.132 ----- ----- 0.010 0.068 0.807 RESID 84 (E): ----- 0.017 -0.591 0.025 0.044 ----- RESID 85 (I): 2.054 0.052 -0.481 0.010 -0.808 0.078 RESID 86 (R): 2.075 0.092 0.588 0.661 -0.024 0.005 RESID 87 (E): -0.214 -0.096 1.502 0.961 0.148 0.348 RESID 88 (A): -1.085 -0.052 -2.639 0.430 -0.439 -0.332 RESID 89 (F): 0.161 0.830 -0.658 0.160 0.911 0.653 RESID 90 (R): -2.095 -0.155 -0.626 -0.518 0.380 0.079 RESID 91 (V): 1.349 ----- -0.596 0.430 -0.186 -0.336 RESID 92 (F): -2.531 0.423 -1.423 -0.618 2.441 -0.362 RESID 93 (D): -3.258 -0.189 0.393 -1.534 -0.022 -0.850 RESID 94 (K): 4.940 -0.059 0.918 -0.622 -0.255 -0.769 RESID 95 (D): -0.573 0.011 0.707 -0.212 0.282 0.141 RESID 96 (G): 1.634 ----- -0.251 0.683 ----- -0.081 RESID 97 (N): 2.066 0.053 -0.646 -0.501 -0.833 0.103 RESID 98 (G): 5.345 ----- -0.034 -0.752 ----- 2.309 RESID 99 (Y): 0.511 ----- 1.366 -0.262 1.093 0.444 RESID 100 (I): 7.210 ----- 0.549 2.300 0.857 1.974 RESID 101 (S): 2.054 0.124 0.097 -1.121 1.590 0.110 RESID 102 (A): -1.918 -0.134 0.122 0.622 -0.784 0.408 RESID 103 (A): -1.858 0.212 2.114 0.558 0.259 -0.032 RESID 104 (E): 2.265 -0.019 -0.039 0.167 -0.451 0.031 RESID 105 (L): 1.472 -0.102 -0.678 0.298 0.375 1.142 RESID 106 (R): -0.448 0.021 -1.279 0.495 1.060 1.196 RESID 107 (H): 0.066 ----- -0.216 1.427 0.476 0.204 RESID 108 (V): -0.110 ----- 0.569 0.239 0.875 -0.226 RESID 109 (M): -2.685 0.223 0.532 -1.398 -1.714 -0.089 RESID 110 (T): 0.956 ----- 1.703 -0.673 0.279 0.396 RESID 111 (N): 2.849 0.111 -1.000 0.480 -0.191 -0.246 RESID 112 (L): 0.828 0.204 -0.716 -1.099 -0.010 -0.490 RESID 113 (G): 3.054 ----- 0.360 0.869 ----- 0.587 RESID 114 (E): -1.507 -0.072 -0.304 0.006 -0.743 -0.648 RESID 115 (K): -1.798 0.140 -0.818 -0.909 -0.091 -0.080 RESID 116 (L): -0.476 0.392 1.399 -0.941 0.847 0.176 RESID 117 (T): 3.787 0.145 0.433 -0.070 -0.470 0.786 RESID 118 (D): -3.897 ----- 0.338 -0.155 -0.922 -0.073 RESID 119 (E): 1.368 0.056 -0.128 0.336 -0.474 -0.179 RESID 120 (E): -1.239 -0.064 0.945 0.319 0.255 0.467 RESID 121 (V): 0.205 -0.140 -0.165 -0.233 -0.356 -0.467 RESID 122 (D): 0.942 0.082 0.317 0.132 -0.163 -0.279 RESID 123 (E): 0.854 -0.003 -0.174 0.635 -0.188 0.513 RESID 124 (M): -1.867 ----- ----- 1.784 0.764 -0.574 RESID 125 (I): ----- 0.656 -0.327 -1.795 -1.570 ----- RESID 126 (R): -0.970 0.143 0.574 0.912 0.999 1.001 RESID 127 (E): -1.048 -0.152 -0.956 0.593 0.204 0.247 RESID 128 (A): -3.712 0.351 -0.103 -1.612 2.542 -0.390 RESID 129 (D): -0.625 0.052 -0.951 -1.283 -0.424 -0.398 RESID 130 (I): 2.709 ----- 0.687 1.882 0.942 0.039 RESID 131 (D): -1.868 -0.157 1.151 0.068 -0.778 0.388 RESID 132 (G): -0.301 ----- 0.856 1.442 ----- -0.912 RESID 133 (D): 1.291 -0.125 0.322 -0.289 -2.815 0.124 RESID 134 (G): 3.472 ----- 0.413 0.624 ----- 1.620 RESID 135 (Q): -2.294 -0.122 0.159 -1.418 0.712 0.445 RESID 136 (V): 5.903 0.442 0.995 1.788 -1.006 0.822 RESID 137 (N): 4.876 0.734 -1.863 -3.135 -0.652 1.262 RESID 138 (Y): -0.647 ----- -1.765 0.007 -0.413 -0.609 RESID 139 (E): -1.735 -0.045 0.421 -0.009 -0.215 -0.839 RESID 140 (E): 3.735 -0.177 1.343 -0.306 0.218 -1.027 RESID 141 (F): 5.569 ----- -0.249 1.276 -0.212 1.097 RESID 142 (V): 2.139 ----- 2.495 2.321 0.243 0.426 RESID 143 (Q): -1.115 -0.202 0.681 0.348 -1.028 -0.543 RESID 144 (M): 1.824 ----- 0.799 0.393 -1.564 0.000 RESID 145 (M): -3.835 0.057 0.806 0.372 -1.670 -0.063 RESID 146 (T): -10.415 0.180 -0.049 -2.154 0.676 -0.649 RESID 147 (A): 3.842 0.121 -0.898 0.096 0.144 -0.320 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 67 Average Difference: -0.520 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 58 Average Difference: -0.092 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 67 Average Difference: -0.129 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 69 Average Difference: -0.057 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 2.354 ppm Count: 64 Average Difference: -0.178 +/- 2.366 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 67 Average Difference: -0.128 +/- 0.679 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 116.264 -1.977 RESID 79 (T): HA 4.281 4.281 4.531 -0.250 RESID 79 (T): C 174.598 174.598 174.479 0.119 RESID 79 (T): CA 62.278 62.278 62.326 -0.048 RESID 79 (T): CB 69.310 69.310 69.478 -0.168 RESID 79 (T): H 8.299 8.299 8.342 -0.043 RESID 80 (D): N 122.311 122.311 127.449 -5.138 RESID 80 (D): C 176.788 176.788 177.473 -0.685 RESID 80 (D): CA 54.660 54.660 55.376 -0.716 RESID 80 (D): CB 41.182 41.182 41.778 -0.596 RESID 80 (D): H 8.447 8.447 8.823 -0.376 RESID 81 (S): N 116.934 116.934 113.651 3.283 RESID 81 (S): HA 4.022 4.022 4.066 -0.044 RESID 81 (S): C 175.337 175.337 174.755 0.582 RESID 81 (S): CA 58.762 58.762 60.359 -1.597 RESID 81 (S): CB 64.036 64.036 62.269 1.767 RESID 81 (S): H 8.351 8.351 8.198 0.153 RESID 82 (E): N 123.423 123.423 122.595 0.828 RESID 82 (E): HA 4.112 4.112 4.049 0.063 RESID 82 (E): C 178.067 178.067 177.948 0.119 RESID 82 (E): CA 59.348 59.348 58.556 0.792 RESID 82 (E): CB 46.749 46.749 29.521 17.228 RESID 82 (E): H 8.588 8.588 7.981 0.607 RESID 83 (E): N 118.987 118.987 119.960 -0.973 RESID 83 (E): CA 59.348 59.348 59.644 -0.296 RESID 83 (E): CB 29.462 29.462 29.143 0.319 RESID 83 (E): H 8.412 8.412 7.953 0.459 RESID 84 (E): HA 4.116 4.116 4.072 0.044 RESID 84 (E): C 178.969 178.969 179.390 -0.421 RESID 84 (E): CA 59.348 59.348 59.295 0.053 RESID 84 (E): CB 29.462 29.462 29.442 0.020 RESID 85 (I): N 121.839 121.839 119.869 1.970 RESID 85 (I): HA 3.917 3.917 3.760 0.157 RESID 85 (I): C 178.283 178.283 178.600 -0.317 RESID 85 (I): CA 65.208 65.208 65.227 -0.019 RESID 85 (I): CB 37.080 37.080 37.920 -0.840 RESID 85 (I): H 8.001 8.001 8.070 -0.069 RESID 86 (R): N 121.328 121.328 120.622 0.706 RESID 86 (R): HA 4.260 4.260 4.055 0.205 RESID 86 (R): C 179.291 179.291 178.608 0.683 RESID 86 (R): CA 59.934 59.934 60.245 -0.311 RESID 86 (R): CB 29.462 29.462 30.115 -0.653 RESID 86 (R): H 8.544 8.544 8.735 -0.191 RESID 87 (E): N 118.332 118.332 118.024 0.308 RESID 87 (E): HA 4.116 4.116 4.134 -0.018 RESID 87 (E): C 179.498 179.498 178.404 1.094 RESID 87 (E): CA 59.348 59.348 58.457 0.891 RESID 87 (E): CB 29.462 29.462 29.367 0.095 RESID 87 (E): H 8.225 8.225 8.041 0.184 RESID 88 (A): N 121.839 121.839 122.970 -1.131 RESID 88 (A): HA 4.243 4.243 4.241 0.002 RESID 88 (A): C 176.715 176.715 179.123 -2.408 RESID 88 (A): CA 55.246 55.246 54.855 0.391 RESID 88 (A): CB 18.136 18.136 18.512 -0.376 RESID 88 (A): H 8.001 8.001 8.342 -0.341 RESID 89 (F): N 118.794 118.794 118.997 -0.203 RESID 89 (F): HA 4.934 4.934 3.951 0.983 RESID 89 (F): C 177.370 177.370 178.317 -0.947 RESID 89 (F): CA 62.278 62.278 62.928 -0.650 RESID 89 (F): CB 39.424 39.424 38.448 0.976 RESID 89 (F): H 8.630 8.630 7.744 0.886 RESID 90 (R): N 115.837 115.837 117.371 -1.534 RESID 90 (R): HA 3.862 3.862 3.998 -0.136 RESID 90 (R): C 177.590 177.590 177.734 -0.144 RESID 90 (R): CA 58.762 58.762 59.509 -0.747 RESID 90 (R): CB 30.048 30.048 30.006 0.042 RESID 90 (R): H 7.891 7.891 7.546 0.345 RESID 91 (V): N 118.382 118.382 117.918 0.464 RESID 91 (V): C 176.343 176.343 177.964 -1.621 RESID 91 (V): CA 65.794 65.794 65.503 0.291 RESID 91 (V): CB 31.220 31.220 31.523 -0.303 RESID 91 (V): H 7.407 7.407 7.252 0.155 RESID 92 (F): N 114.257 114.257 117.406 -3.149 RESID 92 (F): HA 4.661 4.661 4.189 0.472 RESID 92 (F): C 176.378 176.378 177.579 -1.201 RESID 92 (F): CA 59.934 59.934 60.454 -0.520 RESID 92 (F): CB 41.182 41.182 38.735 2.447 RESID 92 (F): H 6.892 6.892 8.332 -1.440 RESID 93 (D): N 116.288 116.288 119.794 -3.506 RESID 93 (D): HA 4.617 4.617 4.853 -0.236 RESID 93 (D): C 177.695 177.695 177.849 -0.154 RESID 93 (D): CA 51.730 51.730 53.572 -1.842 RESID 93 (D): CB 38.838 38.838 39.123 -0.285 RESID 93 (D): H 7.847 7.847 8.704 -0.857 RESID 94 (K): N 125.440 125.440 122.247 3.193 RESID 94 (K): HA 3.889 3.889 3.845 0.044 RESID 94 (K): C 178.290 178.290 177.918 0.372 RESID 94 (K): CA 58.762 58.762 59.427 -0.665 RESID 94 (K): CB 32.392 32.392 32.299 0.093 RESID 94 (K): H 7.662 7.662 8.669 -1.007 RESID 95 (D): N 114.292 114.292 115.530 -1.238 RESID 95 (D): HA 4.567 4.567 4.544 0.023 RESID 95 (D): C 177.826 177.826 176.628 1.198 RESID 95 (D): CA 52.902 52.902 54.480 -1.578 RESID 95 (D): CB 39.424 39.424 40.756 -1.332 RESID 95 (D): H 8.336 8.336 8.243 0.093 RESID 96 (G): N 109.374 109.374 108.083 1.291 RESID 96 (G): C 175.145 175.145 174.596 0.549 RESID 96 (G): CA 47.042 47.042 46.320 0.722 RESID 96 (G): H 7.797 7.797 8.453 -0.656 RESID 97 (N): N 119.964 119.964 118.279 1.685 RESID 97 (N): HA 4.670 4.670 4.759 -0.089 RESID 97 (N): C 176.120 176.120 176.155 -0.035 RESID 97 (N): CA 52.316 52.316 51.961 0.355 RESID 97 (N): CB 38.252 38.252 39.281 -1.029 RESID 97 (N): H 8.430 8.430 8.526 -0.096 RESID 98 (G): N 112.726 112.726 107.991 4.735 RESID 98 (G): C 172.751 172.751 172.651 0.100 RESID 98 (G): CA 44.698 44.698 45.292 -0.594 RESID 98 (G): H 10.638 10.638 8.155 2.483 RESID 99 (Y): N 116.415 116.415 115.648 0.767 RESID 99 (Y): C 174.795 174.795 174.340 0.455 RESID 99 (Y): CA 56.418 56.418 56.462 -0.044 RESID 99 (Y): CB 42.940 42.940 42.080 0.860 RESID 99 (Y): H 7.708 7.708 7.907 -0.199 RESID 100 (I): N 127.488 127.488 122.565 4.923 RESID 100 (I): C 175.543 175.543 175.441 0.102 RESID 100 (I): CA 61.106 61.106 59.594 1.512 RESID 100 (I): CB 39.424 39.424 38.142 1.282 RESID 100 (I): H 10.197 10.197 8.643 1.554 RESID 101 (S): N 123.860 123.860 122.431 1.429 RESID 101 (S): HA 4.973 4.973 4.835 0.138 RESID 101 (S): C 175.300 175.300 175.447 -0.147 RESID 101 (S): CA 55.832 55.832 56.645 -0.813 RESID 101 (S): CB 66.966 66.966 65.187 1.779 RESID 101 (S): H 8.998 8.998 8.997 0.001 RESID 102 (A): N 123.328 123.328 127.689 -4.361 RESID 102 (A): HA 3.938 3.938 4.085 -0.147 RESID 102 (A): C 179.324 179.324 178.768 0.556 RESID 102 (A): CA 55.832 55.832 55.420 0.412 RESID 102 (A): CB 17.742 17.742 18.703 -0.961 RESID 102 (A): H 9.377 9.377 9.033 0.344 RESID 103 (A): N 118.536 118.536 119.662 -1.126 RESID 103 (A): HA 4.054 4.054 3.968 0.086 RESID 103 (A): C 181.535 181.535 179.553 1.982 RESID 103 (A): CA 55.246 55.246 54.903 0.343 RESID 103 (A): CB 18.328 18.328 18.382 -0.054 RESID 103 (A): H 8.317 8.317 7.901 0.416 RESID 104 (E): N 120.419 120.419 118.597 1.822 RESID 104 (E): HA 4.033 4.033 4.079 -0.046 RESID 104 (E): C 178.950 178.950 178.938 0.012 RESID 104 (E): CA 59.348 59.348 59.242 0.106 RESID 104 (E): CB 28.876 28.876 29.508 -0.632 RESID 104 (E): H 7.977 7.977 7.692 0.285 RESID 105 (L): N 120.658 120.658 119.560 1.098 RESID 105 (L): HA 4.178 4.178 4.132 0.046 RESID 105 (L): C 178.402 178.402 178.923 -0.521 RESID 105 (L): CA 58.176 58.176 57.800 0.376 RESID 105 (L): CB 41.768 41.768 41.392 0.376 RESID 105 (L): H 8.500 8.500 7.599 0.901 RESID 106 (R): N 117.807 117.807 118.352 -0.545 RESID 106 (R): HA 4.042 4.042 3.935 0.107 RESID 106 (R): C 177.506 177.506 178.613 -1.107 RESID 106 (R): CA 59.934 59.934 59.347 0.587 RESID 106 (R): CB 30.634 30.634 29.296 1.338 RESID 106 (R): H 8.727 8.727 7.820 0.907 RESID 107 (H): N 119.849 119.849 119.952 -0.103 RESID 107 (H): C 177.862 177.862 177.729 0.133 RESID 107 (H): CA 59.934 59.934 58.620 1.314 RESID 107 (H): CB 30.634 30.634 29.784 0.850 RESID 107 (H): H 8.030 8.030 7.872 0.158 RESID 108 (V): N 119.784 119.784 120.269 -0.485 RESID 108 (V): C 178.437 178.437 178.248 0.189 RESID 108 (V): CA 66.966 66.966 66.264 0.702 RESID 108 (V): CB 31.806 31.806 31.967 -0.161 RESID 108 (V): H 8.322 8.322 8.165 0.157 RESID 109 (M): N 115.699 115.699 118.527 -2.828 RESID 109 (M): HA 4.343 4.343 4.205 0.138 RESID 109 (M): C 179.296 179.296 178.940 0.356 RESID 109 (M): CA 57.004 57.004 59.145 -2.141 RESID 109 (M): CB 29.462 29.462 31.564 -2.103 RESID 109 (M): H 8.397 8.397 8.965 -0.568 RESID 110 (T): N 116.362 116.362 115.648 0.714 RESID 110 (T): C 178.290 178.290 176.686 1.604 RESID 110 (T): CA 66.380 66.380 66.821 -0.441 RESID 110 (T): CB 68.724 68.724 68.370 0.354 RESID 110 (T): H 8.296 8.296 8.219 0.077 RESID 111 (N): N 122.809 122.809 119.620 3.189 RESID 111 (N): HA 4.619 4.619 4.568 0.051 RESID 111 (N): C 176.698 176.698 177.498 -0.800 RESID 111 (N): CA 55.832 55.832 55.639 0.193 RESID 111 (N): CB 38.252 38.252 38.737 -0.485 RESID 111 (N): H 7.936 7.936 8.434 -0.498 RESID 112 (L): N 118.523 118.523 118.322 0.201 RESID 112 (L): HA 4.322 4.322 4.104 0.218 RESID 112 (L): C 177.205 177.205 177.942 -0.737 RESID 112 (L): CA 55.246 55.246 56.422 -1.176 RESID 112 (L): CB 42.354 42.354 42.557 -0.203 RESID 112 (L): H 7.815 7.815 8.168 -0.353 RESID 113 (G): N 107.203 107.203 104.777 2.426 RESID 113 (G): C 174.354 174.354 174.802 -0.448 RESID 113 (G): CA 45.284 45.284 44.484 0.800 RESID 113 (G): H 7.853 7.853 7.688 0.165 RESID 114 (E): N 120.199 120.199 121.479 -1.280 RESID 114 (E): HA 4.435 4.435 4.348 0.087 RESID 114 (E): C 175.359 175.359 176.008 -0.649 RESID 114 (E): CA 54.660 54.660 56.268 -1.608 RESID 114 (E): CB 30.634 30.634 30.896 -0.262 RESID 114 (E): H 7.909 7.909 7.638 0.271 RESID 115 (K): N 124.425 124.425 122.048 2.377 RESID 115 (K): HA 4.372 4.372 4.336 0.036 RESID 115 (K): C 175.464 175.464 175.286 0.178 RESID 115 (K): CA 55.246 55.246 56.695 -1.449 RESID 115 (K): CB 31.806 31.806 32.555 -0.749 RESID 115 (K): H 8.642 8.642 8.495 0.147 RESID 116 (L): N 125.258 125.258 126.124 -0.866 RESID 116 (L): HA 4.742 4.742 4.696 0.046 RESID 116 (L): C 178.351 178.351 175.952 2.399 RESID 116 (L): CA 54.074 54.074 53.681 0.393 RESID 116 (L): CB 44.112 44.112 46.232 -2.120 RESID 116 (L): H 8.102 8.102 8.568 -0.466 RESID 117 (T): N 114.811 114.811 118.186 -3.375 RESID 117 (T): HA 4.744 4.744 4.616 0.128 RESID 117 (T): C 175.522 175.522 174.685 0.837 RESID 117 (T): CA 60.520 60.520 61.233 -0.713 RESID 117 (T): CB 71.068 71.068 71.290 -0.222 RESID 117 (T): H 9.297 9.297 8.505 0.792 RESID 118 (D): N 121.232 121.232 125.056 -3.824 RESID 118 (D): C 178.644 178.644 177.942 0.702 RESID 118 (D): CA 57.590 57.590 58.072 -0.482 RESID 118 (D): CB 39.424 39.424 40.269 -0.845 RESID 118 (D): H 8.967 8.967 9.010 -0.043 RESID 119 (E): N 119.357 119.357 116.945 2.412 RESID 119 (E): HA 4.051 4.051 4.103 -0.052 RESID 119 (E): C 178.847 178.847 179.050 -0.203 RESID 119 (E): CA 59.934 59.934 59.213 0.721 RESID 119 (E): CB 28.876 28.876 28.928 -0.052 RESID 119 (E): H 8.679 8.679 8.905 -0.226 RESID 120 (E): N 118.761 118.761 121.280 -2.519 RESID 120 (E): HA 4.003 4.003 4.118 -0.115 RESID 120 (E): C 179.996 179.996 178.903 1.093 RESID 120 (E): CA 59.348 59.348 59.034 0.314 RESID 120 (E): CB 30.048 30.048 29.689 0.359 RESID 120 (E): H 7.998 7.998 7.424 0.574 RESID 121 (V): N 121.165 121.165 121.065 0.100 RESID 121 (V): HA 3.439 3.439 3.523 -0.084 RESID 121 (V): C 177.489 177.489 177.634 -0.145 RESID 121 (V): CA 66.966 66.966 67.369 -0.403 RESID 121 (V): CB 31.220 31.220 31.905 -0.685 RESID 121 (V): H 8.051 8.051 8.553 -0.502 RESID 122 (D): N 119.507 119.507 118.161 1.346 RESID 122 (D): HA 4.338 4.338 4.266 0.072 RESID 122 (D): C 179.226 179.226 178.689 0.537 RESID 122 (D): CA 57.590 57.590 57.497 0.093 RESID 122 (D): CB 40.596 40.596 40.784 -0.188 RESID 122 (D): H 8.092 8.092 7.980 0.112 RESID 123 (E): N 119.871 119.871 119.155 0.716 RESID 123 (E): HA 4.033 4.033 4.062 -0.029 RESID 123 (E): C 178.612 178.612 178.692 -0.080 RESID 123 (E): CA 59.348 59.348 58.643 0.705 RESID 123 (E): CB 29.462 29.462 29.720 -0.258 RESID 123 (E): H 8.131 8.131 7.507 0.624 RESID 124 (M): N 119.395 119.395 121.804 -2.409 RESID 124 (M): CA 60.520 60.520 59.867 0.653 RESID 124 (M): CB 32.978 32.978 32.715 0.263 RESID 124 (M): H 7.781 7.781 8.583 -0.802 RESID 125 (I): HA 4.234 4.234 3.657 0.577 RESID 125 (I): C 177.530 177.530 178.023 -0.493 RESID 125 (I): CA 63.450 63.450 65.388 -1.938 RESID 125 (I): CB 35.908 35.908 37.587 -1.679 RESID 126 (R): N 118.403 118.403 119.532 -1.129 RESID 126 (R): HA 4.105 4.105 4.003 0.102 RESID 126 (R): C 178.928 178.928 178.188 0.740 RESID 126 (R): CA 59.934 59.934 58.863 1.071 RESID 126 (R): CB 30.414 30.414 29.654 0.760 RESID 126 (R): H 8.555 8.555 7.557 0.998 RESID 127 (E): N 116.347 116.347 116.929 -0.582 RESID 127 (E): HA 4.039 4.039 4.279 -0.240 RESID 127 (E): C 176.941 176.941 177.869 -0.928 RESID 127 (E): CA 58.762 58.762 57.711 1.052 RESID 127 (E): CB 30.048 30.048 30.137 -0.089 RESID 127 (E): H 7.990 7.990 8.096 -0.106 RESID 128 (A): N 117.251 117.251 121.448 -4.197 RESID 128 (A): HA 4.456 4.456 4.092 0.364 RESID 128 (A): C 177.757 177.757 177.821 -0.064 RESID 128 (A): CA 51.730 51.730 53.864 -2.134 RESID 128 (A): CB 21.844 21.844 19.205 2.639 RESID 128 (A): H 7.126 7.126 8.088 -0.962 RESID 129 (D): N 117.909 117.909 117.550 0.359 RESID 129 (D): HA 4.502 4.502 4.625 -0.123 RESID 129 (D): C 175.854 175.854 176.287 -0.433 RESID 129 (D): CA 54.074 54.074 55.450 -1.376 RESID 129 (D): CB 40.596 40.596 41.494 -0.898 RESID 129 (D): H 7.962 7.962 8.157 -0.195 RESID 130 (I): N 127.900 127.900 122.813 5.087 RESID 130 (I): C 177.995 177.995 176.407 1.588 RESID 130 (I): CA 63.450 63.450 61.797 1.653 RESID 130 (I): CB 38.838 38.838 38.760 0.078 RESID 130 (I): H 8.261 8.261 8.207 0.054 RESID 131 (D): N 116.678 116.678 118.087 -1.409 RESID 131 (D): HA 4.541 4.541 4.850 -0.309 RESID 131 (D): C 178.283 178.283 176.432 1.851 RESID 131 (D): CA 54.074 54.074 54.307 -0.233 RESID 131 (D): CB 40.010 40.010 41.781 -1.771 RESID 131 (D): H 8.372 8.372 9.199 -0.827 RESID 132 (G): N 108.866 108.866 109.923 -1.057 RESID 132 (G): C 175.365 175.365 175.120 0.245 RESID 132 (G): CA 47.628 47.628 46.265 1.363 RESID 132 (G): H 7.679 7.679 8.496 -0.817 RESID 133 (D): N 120.968 120.968 119.966 1.002 RESID 133 (D): HA 4.493 4.493 4.628 -0.135 RESID 133 (D): C 177.582 177.582 177.766 -0.184 RESID 133 (D): CA 53.488 53.488 52.269 1.219 RESID 133 (D): CB 40.010 40.010 40.426 -0.416 RESID 133 (D): H 8.415 8.415 8.142 0.273 RESID 134 (G): N 112.821 112.821 107.637 5.184 RESID 134 (G): C 172.847 172.847 173.826 -0.979 RESID 134 (G): CA 45.870 45.870 45.951 -0.081 RESID 134 (G): H 10.300 10.300 8.771 1.529 RESID 135 (Q): N 115.391 115.391 117.558 -2.167 RESID 135 (Q): HA 5.003 5.003 4.910 0.092 RESID 135 (Q): C 175.019 175.019 174.347 0.672 RESID 135 (Q): CA 52.902 52.902 53.545 -0.643 RESID 135 (Q): CB 32.978 32.978 32.477 0.501 RESID 135 (Q): H 8.022 8.022 7.939 0.083 RESID 136 (V): N 125.596 125.596 118.251 7.345 RESID 136 (V): HA 5.134 5.134 4.468 0.666 RESID 136 (V): C 175.912 175.912 175.389 0.523 RESID 136 (V): CA 61.613 61.613 60.674 0.939 RESID 136 (V): CB 33.694 33.694 35.828 -2.134 RESID 136 (V): H 9.176 9.176 8.423 0.753 RESID 137 (N): N 129.229 129.229 122.966 6.263 RESID 137 (N): HA 5.371 5.371 4.972 0.399 RESID 137 (N): C 174.805 174.805 177.040 -2.235 RESID 137 (N): CA 51.144 51.144 53.100 -1.956 RESID 137 (N): CB 38.252 38.252 39.379 -1.127 RESID 137 (N): H 9.576 9.576 8.432 1.144 RESID 138 (Y): N 118.597 118.597 120.262 -1.665 RESID 138 (Y): C 176.119 176.119 177.734 -1.615 RESID 138 (Y): CA 62.278 62.278 61.219 1.059 RESID 138 (Y): CB 37.666 37.666 37.867 -0.201 RESID 138 (Y): H 8.268 8.268 8.828 -0.560 RESID 139 (E): N 118.441 118.441 119.818 -1.377 RESID 139 (E): HA 4.123 4.123 4.025 0.098 RESID 139 (E): C 179.189 179.189 178.944 0.245 RESID 139 (E): CA 59.934 59.934 60.287 -0.353 RESID 139 (E): CB 28.876 28.876 28.879 -0.003 RESID 139 (E): H 8.087 8.087 9.107 -1.020 RESID 140 (E): N 120.992 120.992 118.382 2.610 RESID 140 (E): HA 3.914 3.914 4.078 -0.164 RESID 140 (E): C 179.328 179.328 178.812 0.516 RESID 140 (E): CA 58.762 58.762 59.379 -0.617 RESID 140 (E): CB 29.462 29.462 29.345 0.117 RESID 140 (E): H 7.761 7.761 8.885 -1.124 RESID 141 (F): N 123.798 123.798 119.423 4.375 RESID 141 (F): C 176.843 176.843 176.919 -0.076 RESID 141 (F): CA 61.692 61.692 61.227 0.465 RESID 141 (F): CB 39.917 39.917 39.824 0.093 RESID 141 (F): H 8.529 8.529 7.600 0.929 RESID 142 (V): N 119.218 119.218 120.281 -1.063 RESID 142 (V): C 179.497 179.497 177.963 1.534 RESID 142 (V): CA 66.966 66.966 67.457 -0.491 RESID 142 (V): CB 31.220 31.220 31.149 0.071 RESID 142 (V): H 8.672 8.672 8.900 -0.228 RESID 143 (Q): N 118.362 118.362 117.745 0.617 RESID 143 (Q): HA 3.845 3.845 3.871 -0.026 RESID 143 (Q): C 177.881 177.881 178.445 -0.564 RESID 143 (Q): CA 58.762 58.762 58.969 -0.207 RESID 143 (Q): CB 27.704 27.704 28.544 -0.840 RESID 143 (Q): H 7.550 7.550 8.077 -0.527 RESID 144 (M): N 116.720 116.720 118.695 -1.975 RESID 144 (M): C 177.803 177.803 178.140 -0.337 RESID 144 (M): CA 56.418 56.418 58.303 -1.885 RESID 144 (M): CB 31.806 31.806 32.446 -0.640 RESID 144 (M): H 7.300 7.300 7.526 -0.226 RESID 145 (M): N 116.116 116.116 116.751 -0.635 RESID 145 (M): HA 4.115 4.115 3.686 0.429 RESID 145 (M): C 177.203 177.203 177.287 -0.084 RESID 145 (M): CA 56.418 56.418 58.813 -2.395 RESID 145 (M): CB 31.806 31.806 32.519 -0.713 RESID 145 (M): H 7.732 7.732 8.290 -0.558 RESID 146 (T): N 108.868 108.868 108.490 0.378 RESID 146 (T): HA 4.288 4.288 4.225 0.063 RESID 146 (T): C 174.154 174.154 175.229 -1.075 RESID 146 (T): CA 61.692 61.692 63.578 -1.886 RESID 146 (T): CB 69.896 69.896 69.676 0.220 RESID 146 (T): H 7.649 7.649 7.355 0.294 RESID 147 (A): N 126.934 126.934 124.389 2.545 RESID 147 (A): HA 4.287 4.287 4.345 -0.058 RESID 147 (A): C 176.686 176.686 176.565 0.121 RESID 147 (A): CA 52.902 52.902 51.179 1.723 RESID 147 (A): CB 18.914 18.914 17.929 0.985 RESID 147 (A): H 7.546 7.546 7.309 0.237 N HA C CA CB H RESID 80 (D): -5.138 ----- -0.685 -0.716 -0.596 -0.376 RESID 81 (S): 3.283 -0.044 0.582 -1.597 1.767 0.153 RESID 82 (E): 0.828 0.063 0.119 0.792 17.228 0.607 RESID 83 (E): -0.973 ----- ----- -0.296 0.319 0.459 RESID 84 (E): ----- 0.044 -0.421 0.053 0.020 ----- RESID 85 (I): 1.970 0.157 -0.317 -0.019 -0.840 -0.069 RESID 86 (R): 0.706 0.205 0.683 -0.311 -0.653 -0.191 RESID 87 (E): 0.308 -0.018 1.094 0.891 0.095 0.184 RESID 88 (A): -1.131 0.002 -2.408 0.391 -0.376 -0.341 RESID 89 (F): -0.203 0.983 -0.947 -0.650 0.976 0.886 RESID 90 (R): -1.534 -0.136 -0.144 -0.747 0.042 0.345 RESID 91 (V): 0.464 ----- -1.621 0.291 -0.303 0.155 RESID 92 (F): -3.149 0.472 -1.201 -0.520 2.447 -1.440 RESID 93 (D): -3.506 -0.236 -0.154 -1.842 -0.285 -0.857 RESID 94 (K): 3.193 0.044 0.372 -0.665 0.093 -1.007 RESID 95 (D): -1.238 0.023 1.198 -1.578 -1.332 0.093 RESID 96 (G): 1.291 ----- 0.549 0.722 ----- -0.656 RESID 97 (N): 1.685 -0.089 -0.035 0.355 -1.029 -0.096 RESID 98 (G): 4.735 ----- 0.100 -0.594 ----- 2.483 RESID 99 (Y): 0.767 ----- 0.455 -0.044 0.860 -0.199 RESID 100 (I): 4.923 ----- 0.102 1.512 1.282 1.554 RESID 101 (S): 1.429 0.138 -0.147 -0.813 1.779 0.001 RESID 102 (A): -4.361 -0.147 0.556 0.412 -0.961 0.344 RESID 103 (A): -1.126 0.086 1.982 0.343 -0.054 0.416 RESID 104 (E): 1.822 -0.046 0.012 0.106 -0.632 0.285 RESID 105 (L): 1.098 0.046 -0.521 0.376 0.376 0.901 RESID 106 (R): -0.545 0.107 -1.107 0.587 1.338 0.907 RESID 107 (H): -0.103 ----- 0.133 1.314 0.850 0.158 RESID 108 (V): -0.485 ----- 0.189 0.702 -0.161 0.157 RESID 109 (M): -2.828 0.138 0.356 -2.141 -2.103 -0.568 RESID 110 (T): 0.714 ----- 1.604 -0.441 0.354 0.077 RESID 111 (N): 3.189 0.051 -0.800 0.193 -0.485 -0.498 RESID 112 (L): 0.201 0.218 -0.737 -1.176 -0.203 -0.353 RESID 113 (G): 2.426 ----- -0.448 0.800 ----- 0.165 RESID 114 (E): -1.280 0.087 -0.649 -1.608 -0.262 0.271 RESID 115 (K): 2.377 0.036 0.178 -1.449 -0.749 0.147 RESID 116 (L): -0.866 0.046 2.399 0.393 -2.120 -0.466 RESID 117 (T): -3.375 0.128 0.837 -0.713 -0.222 0.792 RESID 118 (D): -3.824 ----- 0.702 -0.482 -0.845 -0.043 RESID 119 (E): 2.412 -0.052 -0.203 0.721 -0.052 -0.226 RESID 120 (E): -2.519 -0.115 1.093 0.314 0.359 0.574 RESID 121 (V): 0.100 -0.084 -0.145 -0.403 -0.685 -0.502 RESID 122 (D): 1.346 0.072 0.537 0.093 -0.188 0.112 RESID 123 (E): 0.716 -0.029 -0.080 0.705 -0.258 0.624 RESID 124 (M): -2.409 ----- ----- 0.653 0.263 -0.802 RESID 125 (I): ----- 0.577 -0.493 -1.938 -1.679 ----- RESID 126 (R): -1.129 0.102 0.740 1.071 0.760 0.998 RESID 127 (E): -0.582 -0.240 -0.928 1.052 -0.089 -0.106 RESID 128 (A): -4.197 0.364 -0.064 -2.134 2.639 -0.962 RESID 129 (D): 0.359 -0.123 -0.433 -1.376 -0.898 -0.195 RESID 130 (I): 5.087 ----- 1.588 1.653 0.078 0.054 RESID 131 (D): -1.409 -0.309 1.851 -0.233 -1.771 -0.827 RESID 132 (G): -1.057 ----- 0.245 1.363 ----- -0.817 RESID 133 (D): 1.002 -0.135 -0.184 1.219 -0.416 0.273 RESID 134 (G): 5.184 ----- -0.979 -0.081 ----- 1.529 RESID 135 (Q): -2.167 0.092 0.672 -0.643 0.501 0.083 RESID 136 (V): 7.345 0.666 0.523 0.939 -2.134 0.753 RESID 137 (N): 6.263 0.399 -2.235 -1.956 -1.127 1.144 RESID 138 (Y): -1.665 ----- -1.615 1.059 -0.201 -0.560 RESID 139 (E): -1.377 0.098 0.245 -0.353 -0.003 -1.020 RESID 140 (E): 2.610 -0.164 0.516 -0.617 0.117 -1.124 RESID 141 (F): 4.375 ----- -0.076 0.465 0.093 0.929 RESID 142 (V): -1.063 ----- 1.534 -0.491 0.071 -0.228 RESID 143 (Q): 0.617 -0.026 -0.564 -0.207 -0.840 -0.527 RESID 144 (M): -1.975 ----- -0.337 -1.885 -0.640 -0.226 RESID 145 (M): -0.635 0.429 -0.084 -2.395 -0.713 -0.558 RESID 146 (T): 0.378 0.063 -1.075 -1.886 0.220 0.294 RESID 147 (A): 2.545 -0.058 0.121 1.723 0.985 0.237 DATA CS_STAT_INFO N RMS: 2.621 ppm Count: 67 Average Difference: -0.267 +/- 2.627 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 58 Average Difference: -0.114 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 67 Average Difference: -0.032 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 69 Average Difference: 0.171 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 2.358 ppm Count: 64 Average Difference: -0.154 +/- 2.372 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 67 Average Difference: -0.049 +/- 0.696 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 113.811 0.476 RESID 79 (T): HA 4.281 4.281 4.587 -0.306 RESID 79 (T): C 174.598 174.598 174.751 -0.153 RESID 79 (T): CA 62.278 62.278 61.763 0.515 RESID 79 (T): CB 69.310 69.310 69.689 -0.379 RESID 79 (T): H 8.299 8.299 8.208 0.091 RESID 80 (D): N 122.311 122.311 122.835 -0.524 RESID 80 (D): C 176.788 176.788 176.312 0.476 RESID 80 (D): CA 54.660 54.660 52.953 1.707 RESID 80 (D): CB 41.182 41.182 40.590 0.592 RESID 80 (D): H 8.447 8.447 8.722 -0.275 RESID 81 (S): N 116.934 116.934 115.198 1.736 RESID 81 (S): HA 4.022 4.022 4.256 -0.234 RESID 81 (S): C 175.337 175.337 175.923 -0.586 RESID 81 (S): CA 58.762 58.762 57.921 0.841 RESID 81 (S): CB 64.036 64.036 64.256 -0.220 RESID 81 (S): H 8.351 8.351 7.653 0.698 RESID 82 (E): N 123.423 123.423 127.924 -4.501 RESID 82 (E): HA 4.112 4.112 3.961 0.151 RESID 82 (E): C 178.067 178.067 178.079 -0.012 RESID 82 (E): CA 59.348 59.348 59.394 -0.046 RESID 82 (E): CB 46.749 46.749 29.674 17.076 RESID 82 (E): H 8.588 8.588 9.084 -0.496 RESID 83 (E): N 118.987 118.987 118.888 0.099 RESID 83 (E): CA 59.348 59.348 59.185 0.163 RESID 83 (E): CB 29.462 29.462 29.387 0.074 RESID 83 (E): H 8.412 8.412 7.610 0.802 RESID 84 (E): HA 4.116 4.116 4.064 0.052 RESID 84 (E): C 178.969 178.969 179.494 -0.525 RESID 84 (E): CA 59.348 59.348 59.332 0.016 RESID 84 (E): CB 29.462 29.462 29.438 0.024 RESID 85 (I): N 121.839 121.839 119.624 2.215 RESID 85 (I): HA 3.917 3.917 3.714 0.203 RESID 85 (I): C 178.283 178.283 178.521 -0.238 RESID 85 (I): CA 65.208 65.208 65.291 -0.083 RESID 85 (I): CB 37.080 37.080 37.822 -0.742 RESID 85 (I): H 8.001 8.001 7.509 0.492 RESID 86 (R): N 121.328 121.328 119.466 1.862 RESID 86 (R): HA 4.260 4.260 4.157 0.103 RESID 86 (R): C 179.291 179.291 178.812 0.479 RESID 86 (R): CA 59.934 59.934 59.184 0.750 RESID 86 (R): CB 29.462 29.462 29.456 0.007 RESID 86 (R): H 8.544 8.544 8.143 0.401 RESID 87 (E): N 118.332 118.332 118.000 0.332 RESID 87 (E): HA 4.116 4.116 4.240 -0.124 RESID 87 (E): C 179.498 179.498 178.584 0.914 RESID 87 (E): CA 59.348 59.348 58.508 0.840 RESID 87 (E): CB 29.462 29.462 29.396 0.066 RESID 87 (E): H 8.225 8.225 8.059 0.166 RESID 88 (A): N 121.839 121.839 122.979 -1.140 RESID 88 (A): HA 4.243 4.243 4.431 -0.188 RESID 88 (A): C 176.715 176.715 179.205 -2.490 RESID 88 (A): CA 55.246 55.246 54.868 0.378 RESID 88 (A): CB 18.136 18.136 18.484 -0.348 RESID 88 (A): H 8.001 8.001 8.349 -0.348 RESID 89 (F): N 118.794 118.794 119.135 -0.341 RESID 89 (F): HA 4.934 4.934 3.955 0.979 RESID 89 (F): C 177.370 177.370 178.373 -1.003 RESID 89 (F): CA 62.278 62.278 63.053 -0.775 RESID 89 (F): CB 39.424 39.424 38.563 0.861 RESID 89 (F): H 8.630 8.630 7.831 0.799 RESID 90 (R): N 115.837 115.837 118.490 -2.653 RESID 90 (R): HA 3.862 3.862 4.042 -0.180 RESID 90 (R): C 177.590 177.590 177.922 -0.332 RESID 90 (R): CA 58.762 58.762 59.978 -1.216 RESID 90 (R): CB 30.048 30.048 30.044 0.004 RESID 90 (R): H 7.891 7.891 7.604 0.287 RESID 91 (V): N 118.382 118.382 118.489 -0.107 RESID 91 (V): C 176.343 176.343 177.900 -1.557 RESID 91 (V): CA 65.794 65.794 65.707 0.087 RESID 91 (V): CB 31.220 31.220 31.686 -0.466 RESID 91 (V): H 7.407 7.407 7.356 0.051 RESID 92 (F): N 114.257 114.257 117.255 -2.998 RESID 92 (F): HA 4.661 4.661 4.193 0.468 RESID 92 (F): C 176.378 176.378 177.644 -1.266 RESID 92 (F): CA 59.934 59.934 60.920 -0.986 RESID 92 (F): CB 41.182 41.182 38.978 2.204 RESID 92 (F): H 6.892 6.892 8.646 -1.754 RESID 93 (D): N 116.288 116.288 119.495 -3.207 RESID 93 (D): HA 4.617 4.617 4.819 -0.202 RESID 93 (D): C 177.695 177.695 177.508 0.187 RESID 93 (D): CA 51.730 51.730 53.478 -1.748 RESID 93 (D): CB 38.838 38.838 38.878 -0.040 RESID 93 (D): H 7.847 7.847 8.740 -0.893 RESID 94 (K): N 125.440 125.440 120.479 4.961 RESID 94 (K): HA 3.889 3.889 3.953 -0.064 RESID 94 (K): C 178.290 178.290 177.239 1.051 RESID 94 (K): CA 58.762 58.762 59.247 -0.485 RESID 94 (K): CB 32.392 32.392 32.490 -0.099 RESID 94 (K): H 7.662 7.662 8.421 -0.759 RESID 95 (D): N 114.292 114.292 116.408 -2.116 RESID 95 (D): HA 4.567 4.567 4.605 -0.038 RESID 95 (D): C 177.826 177.826 176.639 1.187 RESID 95 (D): CA 52.902 52.902 53.922 -1.020 RESID 95 (D): CB 39.424 39.424 39.516 -0.092 RESID 95 (D): H 8.336 8.336 8.030 0.306 RESID 96 (G): N 109.374 109.374 107.970 1.404 RESID 96 (G): C 175.145 175.145 175.364 -0.219 RESID 96 (G): CA 47.042 47.042 46.340 0.702 RESID 96 (G): H 7.797 7.797 8.093 -0.296 RESID 97 (N): N 119.964 119.964 118.565 1.399 RESID 97 (N): HA 4.670 4.670 4.682 -0.012 RESID 97 (N): C 176.120 176.120 176.531 -0.411 RESID 97 (N): CA 52.316 52.316 52.472 -0.156 RESID 97 (N): CB 38.252 38.252 38.977 -0.725 RESID 97 (N): H 8.430 8.430 8.262 0.168 RESID 98 (G): N 112.726 112.726 108.661 4.065 RESID 98 (G): C 172.751 172.751 172.602 0.149 RESID 98 (G): CA 44.698 44.698 45.513 -0.815 RESID 98 (G): H 10.638 10.638 8.710 1.928 RESID 99 (Y): N 116.415 116.415 115.559 0.856 RESID 99 (Y): C 174.795 174.795 173.352 1.443 RESID 99 (Y): CA 56.418 56.418 56.970 -0.552 RESID 99 (Y): CB 42.940 42.940 41.926 1.014 RESID 99 (Y): H 7.708 7.708 8.101 -0.393 RESID 100 (I): N 127.488 127.488 120.227 7.261 RESID 100 (I): C 175.543 175.543 175.096 0.447 RESID 100 (I): CA 61.106 61.106 58.620 2.486 RESID 100 (I): CB 39.424 39.424 38.675 0.749 RESID 100 (I): H 10.197 10.197 8.154 2.043 RESID 101 (S): N 123.860 123.860 121.905 1.955 RESID 101 (S): HA 4.973 4.973 4.890 0.083 RESID 101 (S): C 175.300 175.300 175.381 -0.081 RESID 101 (S): CA 55.832 55.832 56.930 -1.098 RESID 101 (S): CB 66.966 66.966 65.459 1.507 RESID 101 (S): H 8.998 8.998 9.012 -0.014 RESID 102 (A): N 123.328 123.328 125.438 -2.110 RESID 102 (A): HA 3.938 3.938 4.098 -0.161 RESID 102 (A): C 179.324 179.324 179.314 0.010 RESID 102 (A): CA 55.832 55.832 55.374 0.458 RESID 102 (A): CB 17.742 17.742 18.481 -0.739 RESID 102 (A): H 9.377 9.377 8.991 0.386 RESID 103 (A): N 118.536 118.536 120.244 -1.708 RESID 103 (A): HA 4.054 4.054 4.074 -0.020 RESID 103 (A): C 181.535 181.535 179.942 1.593 RESID 103 (A): CA 55.246 55.246 55.087 0.160 RESID 103 (A): CB 18.328 18.328 18.280 0.048 RESID 103 (A): H 8.317 8.317 8.642 -0.325 RESID 104 (E): N 120.419 120.419 118.405 2.014 RESID 104 (E): HA 4.033 4.033 4.080 -0.047 RESID 104 (E): C 178.950 178.950 179.019 -0.069 RESID 104 (E): CA 59.348 59.348 59.180 0.168 RESID 104 (E): CB 28.876 28.876 29.435 -0.559 RESID 104 (E): H 7.977 7.977 7.827 0.150 RESID 105 (L): N 120.658 120.658 119.467 1.191 RESID 105 (L): HA 4.178 4.178 4.210 -0.032 RESID 105 (L): C 178.402 178.402 178.972 -0.570 RESID 105 (L): CA 58.176 58.176 57.926 0.250 RESID 105 (L): CB 41.768 41.768 41.426 0.342 RESID 105 (L): H 8.500 8.500 7.486 1.014 RESID 106 (R): N 117.807 117.807 117.658 0.149 RESID 106 (R): HA 4.042 4.042 3.901 0.141 RESID 106 (R): C 177.506 177.506 178.734 -1.228 RESID 106 (R): CA 59.934 59.934 59.304 0.630 RESID 106 (R): CB 30.634 30.634 29.267 1.367 RESID 106 (R): H 8.727 8.727 7.618 1.109 RESID 107 (H): N 119.849 119.849 119.507 0.342 RESID 107 (H): C 177.862 177.862 177.872 -0.010 RESID 107 (H): CA 59.934 59.934 59.812 0.122 RESID 107 (H): CB 30.634 30.634 29.746 0.888 RESID 107 (H): H 8.030 8.030 7.840 0.190 RESID 108 (V): N 119.784 119.784 121.033 -1.249 RESID 108 (V): C 178.437 178.437 178.177 0.260 RESID 108 (V): CA 66.966 66.966 65.858 1.108 RESID 108 (V): CB 31.806 31.806 31.141 0.665 RESID 108 (V): H 8.322 8.322 8.264 0.058 RESID 109 (M): N 115.699 115.699 117.992 -2.293 RESID 109 (M): HA 4.343 4.343 4.033 0.310 RESID 109 (M): C 179.296 179.296 178.740 0.556 RESID 109 (M): CA 57.004 57.004 58.967 -1.963 RESID 109 (M): CB 29.462 29.462 31.452 -1.990 RESID 109 (M): H 8.397 8.397 8.564 -0.167 RESID 110 (T): N 116.362 116.362 116.010 0.352 RESID 110 (T): C 178.290 178.290 176.495 1.795 RESID 110 (T): CA 66.380 66.380 66.366 0.014 RESID 110 (T): CB 68.724 68.724 68.624 0.100 RESID 110 (T): H 8.296 8.296 8.251 0.045 RESID 111 (N): N 122.809 122.809 119.334 3.475 RESID 111 (N): HA 4.619 4.619 4.476 0.143 RESID 111 (N): C 176.698 176.698 177.606 -0.908 RESID 111 (N): CA 55.832 55.832 55.746 0.086 RESID 111 (N): CB 38.252 38.252 38.661 -0.409 RESID 111 (N): H 7.936 7.936 8.295 -0.359 RESID 112 (L): N 118.523 118.523 117.656 0.867 RESID 112 (L): HA 4.322 4.322 4.088 0.234 RESID 112 (L): C 177.205 177.205 177.636 -0.431 RESID 112 (L): CA 55.246 55.246 56.476 -1.230 RESID 112 (L): CB 42.354 42.354 42.429 -0.075 RESID 112 (L): H 7.815 7.815 8.222 -0.407 RESID 113 (G): N 107.203 107.203 104.432 2.771 RESID 113 (G): C 174.354 174.354 173.919 0.435 RESID 113 (G): CA 45.284 45.284 44.373 0.911 RESID 113 (G): H 7.853 7.853 7.452 0.401 RESID 114 (E): N 120.199 120.199 121.693 -1.494 RESID 114 (E): HA 4.435 4.435 4.462 -0.027 RESID 114 (E): C 175.359 175.359 175.396 -0.037 RESID 114 (E): CA 54.660 54.660 54.583 0.077 RESID 114 (E): CB 30.634 30.634 30.954 -0.320 RESID 114 (E): H 7.909 7.909 8.340 -0.431 RESID 115 (K): N 124.425 124.425 128.060 -3.635 RESID 115 (K): HA 4.372 4.372 4.074 0.298 RESID 115 (K): C 175.464 175.464 176.144 -0.680 RESID 115 (K): CA 55.246 55.246 56.529 -1.283 RESID 115 (K): CB 31.806 31.806 31.480 0.326 RESID 115 (K): H 8.642 8.642 8.690 -0.048 RESID 116 (L): N 125.258 125.258 124.528 0.730 RESID 116 (L): HA 4.742 4.742 4.316 0.426 RESID 116 (L): C 178.351 178.351 177.288 1.063 RESID 116 (L): CA 54.074 54.074 54.935 -0.861 RESID 116 (L): CB 44.112 44.112 42.708 1.404 RESID 116 (L): H 8.102 8.102 8.003 0.099 RESID 117 (T): N 114.811 114.811 110.452 4.359 RESID 117 (T): HA 4.744 4.744 4.549 0.195 RESID 117 (T): C 175.522 175.522 174.840 0.682 RESID 117 (T): CA 60.520 60.520 60.349 0.171 RESID 117 (T): CB 71.068 71.068 70.928 0.140 RESID 117 (T): H 9.297 9.297 8.081 1.216 RESID 118 (D): N 121.232 121.232 125.402 -4.170 RESID 118 (D): C 178.644 178.644 178.228 0.416 RESID 118 (D): CA 57.590 57.590 57.581 0.009 RESID 118 (D): CB 39.424 39.424 40.334 -0.910 RESID 118 (D): H 8.967 8.967 9.017 -0.050 RESID 119 (E): N 119.357 119.357 119.122 0.235 RESID 119 (E): HA 4.051 4.051 3.999 0.052 RESID 119 (E): C 178.847 178.847 178.690 0.157 RESID 119 (E): CA 59.934 59.934 59.619 0.315 RESID 119 (E): CB 28.876 28.876 29.121 -0.245 RESID 119 (E): H 8.679 8.679 8.700 -0.021 RESID 120 (E): N 118.761 118.761 118.879 -0.118 RESID 120 (E): HA 4.003 4.003 4.163 -0.160 RESID 120 (E): C 179.996 179.996 179.198 0.798 RESID 120 (E): CA 59.348 59.348 59.024 0.324 RESID 120 (E): CB 30.048 30.048 29.315 0.733 RESID 120 (E): H 7.998 7.998 8.270 -0.272 RESID 121 (V): N 121.165 121.165 121.534 -0.369 RESID 121 (V): HA 3.439 3.439 3.626 -0.187 RESID 121 (V): C 177.489 177.489 177.891 -0.402 RESID 121 (V): CA 66.966 66.966 67.198 -0.231 RESID 121 (V): CB 31.220 31.220 31.520 -0.300 RESID 121 (V): H 8.051 8.051 8.581 -0.530 RESID 122 (D): N 119.507 119.507 118.290 1.217 RESID 122 (D): HA 4.338 4.338 4.247 0.091 RESID 122 (D): C 179.226 179.226 178.837 0.389 RESID 122 (D): CA 57.590 57.590 57.487 0.103 RESID 122 (D): CB 40.596 40.596 40.761 -0.165 RESID 122 (D): H 8.092 8.092 8.219 -0.127 RESID 123 (E): N 119.871 119.871 119.116 0.755 RESID 123 (E): HA 4.033 4.033 4.067 -0.034 RESID 123 (E): C 178.612 178.612 178.526 0.086 RESID 123 (E): CA 59.348 59.348 58.702 0.646 RESID 123 (E): CB 29.462 29.462 29.623 -0.162 RESID 123 (E): H 8.131 8.131 7.478 0.653 RESID 124 (M): N 119.395 119.395 120.885 -1.490 RESID 124 (M): CA 60.520 60.520 59.019 1.501 RESID 124 (M): CB 32.978 32.978 32.370 0.608 RESID 124 (M): H 7.781 7.781 8.465 -0.684 RESID 125 (I): HA 4.234 4.234 3.627 0.607 RESID 125 (I): C 177.530 177.530 177.831 -0.301 RESID 125 (I): CA 63.450 63.450 65.352 -1.902 RESID 125 (I): CB 35.908 35.908 37.494 -1.586 RESID 126 (R): N 118.403 118.403 119.434 -1.031 RESID 126 (R): HA 4.105 4.105 3.983 0.122 RESID 126 (R): C 178.928 178.928 178.107 0.821 RESID 126 (R): CA 59.934 59.934 58.907 1.026 RESID 126 (R): CB 30.414 30.414 29.549 0.865 RESID 126 (R): H 8.555 8.555 7.574 0.981 RESID 127 (E): N 116.347 116.347 117.030 -0.683 RESID 127 (E): HA 4.039 4.039 4.255 -0.216 RESID 127 (E): C 176.941 176.941 177.938 -0.997 RESID 127 (E): CA 58.762 58.762 57.947 0.815 RESID 127 (E): CB 30.048 30.048 30.064 -0.016 RESID 127 (E): H 7.990 7.990 7.955 0.035 RESID 128 (A): N 117.251 117.251 121.043 -3.792 RESID 128 (A): HA 4.456 4.456 4.105 0.351 RESID 128 (A): C 177.757 177.757 177.832 -0.075 RESID 128 (A): CA 51.730 51.730 53.838 -2.108 RESID 128 (A): CB 21.844 21.844 19.283 2.561 RESID 128 (A): H 7.126 7.126 7.885 -0.759 RESID 129 (D): N 117.909 117.909 117.816 0.093 RESID 129 (D): HA 4.502 4.502 4.454 0.048 RESID 129 (D): C 175.854 175.854 176.125 -0.271 RESID 129 (D): CA 54.074 54.074 55.544 -1.470 RESID 129 (D): CB 40.596 40.596 41.569 -0.973 RESID 129 (D): H 7.962 7.962 8.324 -0.362 RESID 130 (I): N 127.900 127.900 123.148 4.752 RESID 130 (I): C 177.995 177.995 176.729 1.266 RESID 130 (I): CA 63.450 63.450 61.920 1.530 RESID 130 (I): CB 38.838 38.838 38.742 0.096 RESID 130 (I): H 8.261 8.261 8.199 0.062 RESID 131 (D): N 116.678 116.678 119.183 -2.505 RESID 131 (D): HA 4.541 4.541 4.782 -0.241 RESID 131 (D): C 178.283 178.283 177.312 0.971 RESID 131 (D): CA 54.074 54.074 53.321 0.753 RESID 131 (D): CB 40.010 40.010 41.823 -1.813 RESID 131 (D): H 8.372 8.372 8.797 -0.425 RESID 132 (G): N 108.866 108.866 109.651 -0.785 RESID 132 (G): C 175.365 175.365 174.843 0.522 RESID 132 (G): CA 47.628 47.628 46.256 1.372 RESID 132 (G): H 7.679 7.679 8.731 -1.052 RESID 133 (D): N 120.968 120.968 118.878 2.090 RESID 133 (D): HA 4.493 4.493 4.610 -0.117 RESID 133 (D): C 177.582 177.582 177.645 -0.063 RESID 133 (D): CA 53.488 53.488 52.463 1.025 RESID 133 (D): CB 40.010 40.010 39.687 0.323 RESID 133 (D): H 8.415 8.415 8.230 0.185 RESID 134 (G): N 112.821 112.821 108.106 4.715 RESID 134 (G): C 172.847 172.847 173.409 -0.562 RESID 134 (G): CA 45.870 45.870 45.971 -0.101 RESID 134 (G): H 10.300 10.300 8.400 1.900 RESID 135 (Q): N 115.391 115.391 117.322 -1.931 RESID 135 (Q): HA 5.003 5.003 5.179 -0.176 RESID 135 (Q): C 175.019 175.019 174.248 0.771 RESID 135 (Q): CA 52.902 52.902 54.200 -1.298 RESID 135 (Q): CB 32.978 32.978 33.072 -0.094 RESID 135 (Q): H 8.022 8.022 7.510 0.512 RESID 136 (V): N 125.596 125.596 117.497 8.099 RESID 136 (V): HA 5.134 5.134 4.912 0.222 RESID 136 (V): C 175.912 175.912 174.743 1.169 RESID 136 (V): CA 61.613 61.613 59.481 2.132 RESID 136 (V): CB 33.694 33.694 34.865 -1.171 RESID 136 (V): H 9.176 9.176 8.392 0.784 RESID 137 (N): N 129.229 129.229 122.970 6.259 RESID 137 (N): HA 5.371 5.371 4.711 0.660 RESID 137 (N): C 174.805 174.805 176.823 -2.018 RESID 137 (N): CA 51.144 51.144 53.307 -2.163 RESID 137 (N): CB 38.252 38.252 39.215 -0.963 RESID 137 (N): H 9.576 9.576 8.431 1.145 RESID 138 (Y): N 118.597 118.597 119.701 -1.104 RESID 138 (Y): C 176.119 176.119 177.982 -1.863 RESID 138 (Y): CA 62.278 62.278 62.325 -0.047 RESID 138 (Y): CB 37.666 37.666 38.261 -0.595 RESID 138 (Y): H 8.268 8.268 8.883 -0.615 RESID 139 (E): N 118.441 118.441 120.049 -1.608 RESID 139 (E): HA 4.123 4.123 4.171 -0.048 RESID 139 (E): C 179.189 179.189 179.011 0.178 RESID 139 (E): CA 59.934 59.934 60.163 -0.229 RESID 139 (E): CB 28.876 28.876 29.065 -0.189 RESID 139 (E): H 8.087 8.087 8.954 -0.867 RESID 140 (E): N 120.992 120.992 118.036 2.956 RESID 140 (E): HA 3.914 3.914 4.076 -0.162 RESID 140 (E): C 179.328 179.328 178.795 0.533 RESID 140 (E): CA 58.762 58.762 59.325 -0.563 RESID 140 (E): CB 29.462 29.462 29.226 0.236 RESID 140 (E): H 7.761 7.761 8.862 -1.101 RESID 141 (F): N 123.798 123.798 119.408 4.390 RESID 141 (F): C 176.843 176.843 176.861 -0.018 RESID 141 (F): CA 61.692 61.692 60.764 0.929 RESID 141 (F): CB 39.917 39.917 39.568 0.349 RESID 141 (F): H 8.529 8.529 7.447 1.082 RESID 142 (V): N 119.218 119.218 119.942 -0.724 RESID 142 (V): C 179.497 179.497 177.796 1.701 RESID 142 (V): CA 66.966 66.966 67.166 -0.200 RESID 142 (V): CB 31.220 31.220 31.200 0.020 RESID 142 (V): H 8.672 8.672 8.583 0.089 RESID 143 (Q): N 118.362 118.362 116.502 1.860 RESID 143 (Q): HA 3.845 3.845 3.899 -0.054 RESID 143 (Q): C 177.881 177.881 178.602 -0.721 RESID 143 (Q): CA 58.762 58.762 58.401 0.361 RESID 143 (Q): CB 27.704 27.704 28.506 -0.802 RESID 143 (Q): H 7.550 7.550 7.976 -0.426 RESID 144 (M): N 116.720 116.720 119.514 -2.794 RESID 144 (M): C 177.803 177.803 177.944 -0.141 RESID 144 (M): CA 56.418 56.418 57.566 -1.147 RESID 144 (M): CB 31.806 31.806 32.312 -0.506 RESID 144 (M): H 7.300 7.300 7.600 -0.300 RESID 145 (M): N 116.116 116.116 116.336 -0.220 RESID 145 (M): HA 4.115 4.115 3.856 0.259 RESID 145 (M): C 177.203 177.203 176.791 0.412 RESID 145 (M): CA 56.418 56.418 57.078 -0.660 RESID 145 (M): CB 31.806 31.806 31.732 0.074 RESID 145 (M): H 7.732 7.732 8.054 -0.322 RESID 146 (T): N 108.868 108.868 114.309 -5.441 RESID 146 (T): HA 4.288 4.288 4.102 0.186 RESID 146 (T): C 174.154 174.154 175.039 -0.885 RESID 146 (T): CA 61.692 61.692 63.981 -2.289 RESID 146 (T): CB 69.896 69.896 69.442 0.455 RESID 146 (T): H 7.649 7.649 7.784 -0.135 RESID 147 (A): N 126.934 126.934 123.357 3.577 RESID 147 (A): HA 4.287 4.287 4.124 0.163 RESID 147 (A): C 176.686 176.686 176.385 0.301 RESID 147 (A): CA 52.902 52.902 53.126 -0.224 RESID 147 (A): CB 18.914 18.914 19.353 -0.439 RESID 147 (A): H 7.546 7.546 7.307 0.239 N HA C CA CB H RESID 80 (D): -0.524 ----- 0.476 1.707 0.592 -0.275 RESID 81 (S): 1.736 -0.234 -0.586 0.841 -0.220 0.698 RESID 82 (E): -4.501 0.151 -0.012 -0.046 17.076 -0.496 RESID 83 (E): 0.099 ----- ----- 0.163 0.074 0.802 RESID 84 (E): ----- 0.052 -0.525 0.016 0.024 ----- RESID 85 (I): 2.215 0.203 -0.238 -0.083 -0.742 0.492 RESID 86 (R): 1.862 0.103 0.479 0.750 0.007 0.401 RESID 87 (E): 0.332 -0.124 0.914 0.840 0.066 0.166 RESID 88 (A): -1.140 -0.188 -2.490 0.378 -0.348 -0.348 RESID 89 (F): -0.341 0.979 -1.003 -0.775 0.861 0.799 RESID 90 (R): -2.653 -0.180 -0.332 -1.216 0.004 0.287 RESID 91 (V): -0.107 ----- -1.557 0.087 -0.466 0.051 RESID 92 (F): -2.998 0.468 -1.266 -0.986 2.204 -1.754 RESID 93 (D): -3.207 -0.202 0.187 -1.748 -0.040 -0.893 RESID 94 (K): 4.961 -0.064 1.051 -0.485 -0.099 -0.759 RESID 95 (D): -2.116 -0.038 1.187 -1.020 -0.092 0.306 RESID 96 (G): 1.404 ----- -0.219 0.702 ----- -0.296 RESID 97 (N): 1.399 -0.012 -0.411 -0.156 -0.725 0.168 RESID 98 (G): 4.065 ----- 0.149 -0.815 ----- 1.928 RESID 99 (Y): 0.856 ----- 1.443 -0.552 1.014 -0.393 RESID 100 (I): 7.261 ----- 0.447 2.486 0.749 2.043 RESID 101 (S): 1.955 0.083 -0.081 -1.098 1.507 -0.014 RESID 102 (A): -2.110 -0.161 0.010 0.458 -0.739 0.386 RESID 103 (A): -1.708 -0.020 1.593 0.160 0.048 -0.325 RESID 104 (E): 2.014 -0.047 -0.069 0.168 -0.559 0.150 RESID 105 (L): 1.191 -0.032 -0.570 0.250 0.342 1.014 RESID 106 (R): 0.149 0.141 -1.228 0.630 1.367 1.109 RESID 107 (H): 0.342 ----- -0.010 0.122 0.888 0.190 RESID 108 (V): -1.249 ----- 0.260 1.108 0.665 0.058 RESID 109 (M): -2.293 0.310 0.556 -1.963 -1.990 -0.167 RESID 110 (T): 0.352 ----- 1.795 0.014 0.100 0.045 RESID 111 (N): 3.475 0.143 -0.908 0.086 -0.409 -0.359 RESID 112 (L): 0.867 0.234 -0.431 -1.230 -0.075 -0.407 RESID 113 (G): 2.771 ----- 0.435 0.911 ----- 0.401 RESID 114 (E): -1.494 -0.027 -0.037 0.077 -0.320 -0.431 RESID 115 (K): -3.635 0.298 -0.680 -1.283 0.326 -0.048 RESID 116 (L): 0.730 0.426 1.063 -0.861 1.404 0.099 RESID 117 (T): 4.359 0.195 0.682 0.171 0.140 1.216 RESID 118 (D): -4.170 ----- 0.416 0.009 -0.910 -0.050 RESID 119 (E): 0.235 0.052 0.157 0.315 -0.245 -0.021 RESID 120 (E): -0.118 -0.160 0.798 0.324 0.733 -0.272 RESID 121 (V): -0.369 -0.187 -0.402 -0.231 -0.300 -0.530 RESID 122 (D): 1.217 0.091 0.389 0.103 -0.165 -0.127 RESID 123 (E): 0.755 -0.034 0.086 0.646 -0.162 0.653 RESID 124 (M): -1.490 ----- ----- 1.501 0.608 -0.684 RESID 125 (I): ----- 0.607 -0.301 -1.902 -1.586 ----- RESID 126 (R): -1.031 0.122 0.821 1.026 0.865 0.981 RESID 127 (E): -0.683 -0.216 -0.997 0.815 -0.016 0.035 RESID 128 (A): -3.792 0.351 -0.075 -2.108 2.561 -0.759 RESID 129 (D): 0.093 0.048 -0.271 -1.470 -0.973 -0.362 RESID 130 (I): 4.752 ----- 1.266 1.530 0.096 0.062 RESID 131 (D): -2.505 -0.241 0.971 0.753 -1.813 -0.425 RESID 132 (G): -0.785 ----- 0.522 1.372 ----- -1.052 RESID 133 (D): 2.090 -0.117 -0.063 1.025 0.323 0.185 RESID 134 (G): 4.715 ----- -0.562 -0.101 ----- 1.900 RESID 135 (Q): -1.931 -0.176 0.771 -1.298 -0.094 0.512 RESID 136 (V): 8.099 0.222 1.169 2.132 -1.171 0.784 RESID 137 (N): 6.259 0.660 -2.018 -2.163 -0.963 1.145 RESID 138 (Y): -1.104 ----- -1.863 -0.047 -0.595 -0.615 RESID 139 (E): -1.608 -0.048 0.178 -0.229 -0.189 -0.867 RESID 140 (E): 2.956 -0.162 0.533 -0.563 0.236 -1.101 RESID 141 (F): 4.390 ----- -0.018 0.929 0.349 1.082 RESID 142 (V): -0.724 ----- 1.701 -0.200 0.020 0.089 RESID 143 (Q): 1.860 -0.054 -0.721 0.361 -0.802 -0.426 RESID 144 (M): -2.794 ----- -0.141 -1.147 -0.506 -0.300 RESID 145 (M): -0.220 0.259 0.412 -0.660 0.074 -0.322 RESID 146 (T): -5.441 0.186 -0.885 -2.289 0.455 -0.135 RESID 147 (A): 3.577 0.163 0.301 -0.224 -0.439 0.239 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 67 Average Difference: -0.403 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 58 Average Difference: -0.109 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 67 Average Difference: -0.031 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 69 Average Difference: 0.050 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 2.284 ppm Count: 64 Average Difference: -0.276 +/- 2.285 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 67 Average Difference: -0.083 +/- 0.715 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 117.435 -3.148 RESID 79 (T): HA 4.281 4.281 4.525 -0.244 RESID 79 (T): C 174.598 174.598 173.919 0.679 RESID 79 (T): CA 62.278 62.278 62.382 -0.104 RESID 79 (T): CB 69.310 69.310 70.179 -0.869 RESID 79 (T): H 8.299 8.299 8.046 0.253 RESID 80 (D): N 122.311 122.311 125.069 -2.758 RESID 80 (D): C 176.788 176.788 174.991 1.797 RESID 80 (D): CA 54.660 54.660 53.764 0.896 RESID 80 (D): CB 41.182 41.182 41.689 -0.507 RESID 80 (D): H 8.447 8.447 8.851 -0.404 RESID 81 (S): N 116.934 116.934 115.003 1.931 RESID 81 (S): HA 4.022 4.022 4.274 -0.252 RESID 81 (S): C 175.337 175.337 175.002 0.335 RESID 81 (S): CA 58.762 58.762 58.522 0.240 RESID 81 (S): CB 64.036 64.036 62.994 1.042 RESID 81 (S): H 8.351 8.351 8.268 0.083 RESID 82 (E): N 123.423 123.423 121.830 1.593 RESID 82 (E): HA 4.112 4.112 3.950 0.162 RESID 82 (E): C 178.067 178.067 177.759 0.308 RESID 82 (E): CA 59.348 59.348 58.362 0.986 RESID 82 (E): CB 46.749 46.749 29.653 17.096 RESID 82 (E): H 8.588 8.588 8.975 -0.387 RESID 83 (E): N 118.987 118.987 120.005 -1.018 RESID 83 (E): CA 59.348 59.348 59.026 0.322 RESID 83 (E): CB 29.462 29.462 29.177 0.285 RESID 83 (E): H 8.412 8.412 8.451 -0.039 RESID 84 (E): HA 4.116 4.116 4.049 0.067 RESID 84 (E): C 178.969 178.969 179.233 -0.264 RESID 84 (E): CA 59.348 59.348 59.549 -0.201 RESID 84 (E): CB 29.462 29.462 29.428 0.034 RESID 85 (I): N 121.839 121.839 118.499 3.340 RESID 85 (I): HA 3.917 3.917 3.614 0.303 RESID 85 (I): C 178.283 178.283 178.117 0.166 RESID 85 (I): CA 65.208 65.208 64.565 0.643 RESID 85 (I): CB 37.080 37.080 37.535 -0.455 RESID 85 (I): H 8.001 8.001 7.451 0.550 RESID 86 (R): N 121.328 121.328 119.321 2.007 RESID 86 (R): HA 4.260 4.260 4.313 -0.053 RESID 86 (R): C 179.291 179.291 178.566 0.725 RESID 86 (R): CA 59.934 59.934 59.114 0.820 RESID 86 (R): CB 29.462 29.462 29.287 0.175 RESID 86 (R): H 8.544 8.544 8.635 -0.091 RESID 87 (E): N 118.332 118.332 118.499 -0.167 RESID 87 (E): HA 4.116 4.116 4.188 -0.072 RESID 87 (E): C 179.498 179.498 178.229 1.269 RESID 87 (E): CA 59.348 59.348 58.336 1.012 RESID 87 (E): CB 29.462 29.462 29.393 0.069 RESID 87 (E): H 8.225 8.225 7.813 0.412 RESID 88 (A): N 121.839 121.839 122.813 -0.974 RESID 88 (A): HA 4.243 4.243 4.175 0.068 RESID 88 (A): C 176.715 176.715 179.276 -2.561 RESID 88 (A): CA 55.246 55.246 54.711 0.535 RESID 88 (A): CB 18.136 18.136 18.358 -0.222 RESID 88 (A): H 8.001 8.001 8.145 -0.144 RESID 89 (F): N 118.794 118.794 118.471 0.323 RESID 89 (F): HA 4.934 4.934 4.129 0.805 RESID 89 (F): C 177.370 177.370 178.139 -0.769 RESID 89 (F): CA 62.278 62.278 62.054 0.223 RESID 89 (F): CB 39.424 39.424 38.145 1.279 RESID 89 (F): H 8.630 8.630 7.492 1.138 RESID 90 (R): N 115.837 115.837 117.549 -1.712 RESID 90 (R): HA 3.862 3.862 4.053 -0.191 RESID 90 (R): C 177.590 177.590 177.908 -0.318 RESID 90 (R): CA 58.762 58.762 59.344 -0.582 RESID 90 (R): CB 30.048 30.048 30.007 0.041 RESID 90 (R): H 7.891 7.891 7.549 0.342 RESID 91 (V): N 118.382 118.382 118.580 -0.198 RESID 91 (V): C 176.343 176.343 177.570 -1.227 RESID 91 (V): CA 65.794 65.794 65.638 0.156 RESID 91 (V): CB 31.220 31.220 31.449 -0.229 RESID 91 (V): H 7.407 7.407 7.646 -0.239 RESID 92 (F): N 114.257 114.257 116.305 -2.048 RESID 92 (F): HA 4.661 4.661 4.255 0.406 RESID 92 (F): C 176.378 176.378 177.714 -1.336 RESID 92 (F): CA 59.934 59.934 60.429 -0.495 RESID 92 (F): CB 41.182 41.182 38.929 2.253 RESID 92 (F): H 6.892 6.892 7.691 -0.799 RESID 93 (D): N 116.288 116.288 119.217 -2.929 RESID 93 (D): HA 4.617 4.617 4.737 -0.120 RESID 93 (D): C 177.695 177.695 177.191 0.504 RESID 93 (D): CA 51.730 51.730 53.418 -1.688 RESID 93 (D): CB 38.838 38.838 38.879 -0.041 RESID 93 (D): H 7.847 7.847 8.504 -0.657 RESID 94 (K): N 125.440 125.440 120.883 4.557 RESID 94 (K): HA 3.889 3.889 4.024 -0.135 RESID 94 (K): C 178.290 178.290 176.983 1.307 RESID 94 (K): CA 58.762 58.762 59.098 -0.336 RESID 94 (K): CB 32.392 32.392 32.646 -0.254 RESID 94 (K): H 7.662 7.662 8.414 -0.752 RESID 95 (D): N 114.292 114.292 116.433 -2.141 RESID 95 (D): HA 4.567 4.567 4.645 -0.078 RESID 95 (D): C 177.826 177.826 176.102 1.724 RESID 95 (D): CA 52.902 52.902 54.161 -1.259 RESID 95 (D): CB 39.424 39.424 39.407 0.017 RESID 95 (D): H 8.336 8.336 8.198 0.138 RESID 96 (G): N 109.374 109.374 107.159 2.215 RESID 96 (G): C 175.145 175.145 175.358 -0.213 RESID 96 (G): CA 47.042 47.042 46.435 0.607 RESID 96 (G): H 7.797 7.797 7.506 0.291 RESID 97 (N): N 119.964 119.964 118.042 1.922 RESID 97 (N): HA 4.670 4.670 4.677 -0.007 RESID 97 (N): C 176.120 176.120 176.663 -0.543 RESID 97 (N): CA 52.316 52.316 52.196 0.120 RESID 97 (N): CB 38.252 38.252 38.548 -0.296 RESID 97 (N): H 8.430 8.430 8.491 -0.061 RESID 98 (G): N 112.726 112.726 107.149 5.577 RESID 98 (G): C 172.751 172.751 172.981 -0.230 RESID 98 (G): CA 44.698 44.698 46.076 -1.378 RESID 98 (G): H 10.638 10.638 8.794 1.844 RESID 99 (Y): N 116.415 116.415 115.383 1.032 RESID 99 (Y): C 174.795 174.795 173.845 0.950 RESID 99 (Y): CA 56.418 56.418 56.356 0.062 RESID 99 (Y): CB 42.940 42.940 41.986 0.954 RESID 99 (Y): H 7.708 7.708 8.416 -0.708 RESID 100 (I): N 127.488 127.488 121.590 5.898 RESID 100 (I): C 175.543 175.543 175.502 0.041 RESID 100 (I): CA 61.106 61.106 59.518 1.588 RESID 100 (I): CB 39.424 39.424 38.332 1.092 RESID 100 (I): H 10.197 10.197 8.772 1.425 RESID 101 (S): N 123.860 123.860 122.788 1.072 RESID 101 (S): HA 4.973 4.973 4.838 0.135 RESID 101 (S): C 175.300 175.300 175.480 -0.180 RESID 101 (S): CA 55.832 55.832 55.457 0.375 RESID 101 (S): CB 66.966 66.966 65.557 1.409 RESID 101 (S): H 8.998 8.998 8.665 0.333 RESID 102 (A): N 123.328 123.328 126.906 -3.578 RESID 102 (A): HA 3.938 3.938 4.049 -0.111 RESID 102 (A): C 179.324 179.324 178.869 0.455 RESID 102 (A): CA 55.832 55.832 55.093 0.739 RESID 102 (A): CB 17.742 17.742 18.557 -0.815 RESID 102 (A): H 9.377 9.377 8.954 0.423 RESID 103 (A): N 118.536 118.536 119.840 -1.304 RESID 103 (A): HA 4.054 4.054 3.774 0.280 RESID 103 (A): C 181.535 181.535 179.613 1.922 RESID 103 (A): CA 55.246 55.246 55.019 0.227 RESID 103 (A): CB 18.328 18.328 18.280 0.048 RESID 103 (A): H 8.317 8.317 7.850 0.467 RESID 104 (E): N 120.419 120.419 118.569 1.850 RESID 104 (E): HA 4.033 4.033 4.142 -0.109 RESID 104 (E): C 178.950 178.950 179.130 -0.180 RESID 104 (E): CA 59.348 59.348 59.430 -0.082 RESID 104 (E): CB 28.876 28.876 29.446 -0.570 RESID 104 (E): H 7.977 7.977 7.681 0.296 RESID 105 (L): N 120.658 120.658 119.011 1.647 RESID 105 (L): HA 4.178 4.178 4.363 -0.185 RESID 105 (L): C 178.402 178.402 179.105 -0.703 RESID 105 (L): CA 58.176 58.176 57.891 0.285 RESID 105 (L): CB 41.768 41.768 41.364 0.404 RESID 105 (L): H 8.500 8.500 7.276 1.224 RESID 106 (R): N 117.807 117.807 118.605 -0.798 RESID 106 (R): HA 4.042 4.042 3.945 0.097 RESID 106 (R): C 177.506 177.506 178.491 -0.985 RESID 106 (R): CA 59.934 59.934 59.469 0.465 RESID 106 (R): CB 30.634 30.634 29.529 1.105 RESID 106 (R): H 8.727 8.727 7.783 0.944 RESID 107 (H): N 119.849 119.849 119.925 -0.076 RESID 107 (H): C 177.862 177.862 178.069 -0.207 RESID 107 (H): CA 59.934 59.934 58.718 1.216 RESID 107 (H): CB 30.634 30.634 29.953 0.680 RESID 107 (H): H 8.030 8.030 7.718 0.312 RESID 108 (V): N 119.784 119.784 120.335 -0.551 RESID 108 (V): C 178.437 178.437 177.812 0.625 RESID 108 (V): CA 66.966 66.966 65.725 1.241 RESID 108 (V): CB 31.806 31.806 31.479 0.327 RESID 108 (V): H 8.322 8.322 8.030 0.292 RESID 109 (M): N 115.699 115.699 118.765 -3.066 RESID 109 (M): HA 4.343 4.343 4.140 0.203 RESID 109 (M): C 179.296 179.296 178.754 0.542 RESID 109 (M): CA 57.004 57.004 58.492 -1.488 RESID 109 (M): CB 29.462 29.462 31.336 -1.874 RESID 109 (M): H 8.397 8.397 8.578 -0.181 RESID 110 (T): N 116.362 116.362 116.107 0.255 RESID 110 (T): C 178.290 178.290 176.630 1.660 RESID 110 (T): CA 66.380 66.380 66.526 -0.146 RESID 110 (T): CB 68.724 68.724 68.678 0.046 RESID 110 (T): H 8.296 8.296 8.090 0.206 RESID 111 (N): N 122.809 122.809 119.382 3.427 RESID 111 (N): HA 4.619 4.619 4.480 0.139 RESID 111 (N): C 176.698 176.698 177.421 -0.723 RESID 111 (N): CA 55.832 55.832 55.598 0.234 RESID 111 (N): CB 38.252 38.252 38.796 -0.544 RESID 111 (N): H 7.936 7.936 8.053 -0.117 RESID 112 (L): N 118.523 118.523 118.077 0.446 RESID 112 (L): HA 4.322 4.322 4.096 0.226 RESID 112 (L): C 177.205 177.205 177.847 -0.642 RESID 112 (L): CA 55.246 55.246 56.519 -1.273 RESID 112 (L): CB 42.354 42.354 42.553 -0.199 RESID 112 (L): H 7.815 7.815 8.235 -0.420 RESID 113 (G): N 107.203 107.203 104.397 2.806 RESID 113 (G): C 174.354 174.354 174.707 -0.353 RESID 113 (G): CA 45.284 45.284 44.495 0.789 RESID 113 (G): H 7.853 7.853 7.686 0.167 RESID 114 (E): N 120.199 120.199 121.642 -1.443 RESID 114 (E): HA 4.435 4.435 4.320 0.115 RESID 114 (E): C 175.359 175.359 175.533 -0.174 RESID 114 (E): CA 54.660 54.660 55.930 -1.270 RESID 114 (E): CB 30.634 30.634 30.833 -0.199 RESID 114 (E): H 7.909 7.909 7.862 0.047 RESID 115 (K): N 124.425 124.425 122.196 2.229 RESID 115 (K): HA 4.372 4.372 4.526 -0.154 RESID 115 (K): C 175.464 175.464 175.493 -0.029 RESID 115 (K): CA 55.246 55.246 55.972 -0.726 RESID 115 (K): CB 31.806 31.806 31.976 -0.170 RESID 115 (K): H 8.642 8.642 8.526 0.116 RESID 116 (L): N 125.258 125.258 122.044 3.214 RESID 116 (L): HA 4.742 4.742 4.447 0.295 RESID 116 (L): C 178.351 178.351 176.956 1.395 RESID 116 (L): CA 54.074 54.074 55.033 -0.959 RESID 116 (L): CB 44.112 44.112 42.998 1.114 RESID 116 (L): H 8.102 8.102 7.757 0.345 RESID 117 (T): N 114.811 114.811 110.918 3.893 RESID 117 (T): HA 4.744 4.744 4.599 0.145 RESID 117 (T): C 175.522 175.522 175.147 0.375 RESID 117 (T): CA 60.520 60.520 59.839 0.681 RESID 117 (T): CB 71.068 71.068 71.262 -0.194 RESID 117 (T): H 9.297 9.297 8.018 1.279 RESID 118 (D): N 121.232 121.232 126.211 -4.979 RESID 118 (D): C 178.644 178.644 177.718 0.926 RESID 118 (D): CA 57.590 57.590 57.258 0.332 RESID 118 (D): CB 39.424 39.424 39.972 -0.548 RESID 118 (D): H 8.967 8.967 8.988 -0.021 RESID 119 (E): N 119.357 119.357 119.260 0.097 RESID 119 (E): HA 4.051 4.051 4.053 -0.002 RESID 119 (E): C 178.847 178.847 178.877 -0.030 RESID 119 (E): CA 59.934 59.934 58.912 1.022 RESID 119 (E): CB 28.876 28.876 29.233 -0.357 RESID 119 (E): H 8.679 8.679 8.531 0.148 RESID 120 (E): N 118.761 118.761 120.483 -1.722 RESID 120 (E): HA 4.003 4.003 4.185 -0.182 RESID 120 (E): C 179.996 179.996 178.783 1.213 RESID 120 (E): CA 59.348 59.348 58.536 0.812 RESID 120 (E): CB 30.048 30.048 29.485 0.563 RESID 120 (E): H 7.998 7.998 8.022 -0.024 RESID 121 (V): N 121.165 121.165 121.092 0.073 RESID 121 (V): HA 3.439 3.439 3.510 -0.071 RESID 121 (V): C 177.489 177.489 177.493 -0.004 RESID 121 (V): CA 66.966 66.966 67.551 -0.585 RESID 121 (V): CB 31.220 31.220 31.767 -0.547 RESID 121 (V): H 8.051 8.051 8.542 -0.491 RESID 122 (D): N 119.507 119.507 118.037 1.470 RESID 122 (D): HA 4.338 4.338 4.243 0.095 RESID 122 (D): C 179.226 179.226 178.642 0.584 RESID 122 (D): CA 57.590 57.590 57.344 0.246 RESID 122 (D): CB 40.596 40.596 40.700 -0.104 RESID 122 (D): H 8.092 8.092 8.002 0.090 RESID 123 (E): N 119.871 119.871 119.232 0.639 RESID 123 (E): HA 4.033 4.033 4.167 -0.134 RESID 123 (E): C 178.612 178.612 178.514 0.098 RESID 123 (E): CA 59.348 59.348 58.237 1.111 RESID 123 (E): CB 29.462 29.462 29.579 -0.117 RESID 123 (E): H 8.131 8.131 7.484 0.647 RESID 124 (M): N 119.395 119.395 120.562 -1.167 RESID 124 (M): CA 60.520 60.520 59.844 0.676 RESID 124 (M): CB 32.978 32.978 32.543 0.435 RESID 124 (M): H 7.781 7.781 8.186 -0.405 RESID 125 (I): HA 4.234 4.234 3.765 0.469 RESID 125 (I): C 177.530 177.530 177.391 0.139 RESID 125 (I): CA 63.450 63.450 64.086 -0.636 RESID 125 (I): CB 35.908 35.908 37.634 -1.726 RESID 126 (R): N 118.403 118.403 117.185 1.218 RESID 126 (R): HA 4.105 4.105 4.078 0.027 RESID 126 (R): C 178.928 178.928 178.949 -0.021 RESID 126 (R): CA 59.934 59.934 58.607 1.327 RESID 126 (R): CB 30.414 30.414 30.217 0.197 RESID 126 (R): H 8.555 8.555 7.477 1.078 RESID 127 (E): N 116.347 116.347 117.468 -1.121 RESID 127 (E): HA 4.039 4.039 4.242 -0.203 RESID 127 (E): C 176.941 176.941 176.510 0.431 RESID 127 (E): CA 58.762 58.762 57.909 0.853 RESID 127 (E): CB 30.048 30.048 30.120 -0.072 RESID 127 (E): H 7.990 7.990 7.849 0.141 RESID 128 (A): N 117.251 117.251 120.500 -3.249 RESID 128 (A): HA 4.456 4.456 4.410 0.046 RESID 128 (A): C 177.757 177.757 176.097 1.660 RESID 128 (A): CA 51.730 51.730 51.466 0.264 RESID 128 (A): CB 21.844 21.844 18.857 2.987 RESID 128 (A): H 7.126 7.126 7.122 0.004 RESID 129 (D): N 117.909 117.909 119.788 -1.879 RESID 129 (D): HA 4.502 4.502 4.798 -0.296 RESID 129 (D): C 175.854 175.854 175.760 0.094 RESID 129 (D): CA 54.074 54.074 53.454 0.620 RESID 129 (D): CB 40.596 40.596 41.326 -0.730 RESID 129 (D): H 7.962 7.962 7.571 0.391 RESID 130 (I): N 127.900 127.900 124.168 3.732 RESID 130 (I): C 177.995 177.995 177.303 0.692 RESID 130 (I): CA 63.450 63.450 61.417 2.033 RESID 130 (I): CB 38.838 38.838 38.148 0.690 RESID 130 (I): H 8.261 8.261 8.150 0.110 RESID 131 (D): N 116.678 116.678 119.154 -2.476 RESID 131 (D): HA 4.541 4.541 4.525 0.016 RESID 131 (D): C 178.283 178.283 177.529 0.754 RESID 131 (D): CA 54.074 54.074 54.980 -0.906 RESID 131 (D): CB 40.010 40.010 41.449 -1.439 RESID 131 (D): H 8.372 8.372 8.213 0.159 RESID 132 (G): N 108.866 108.866 108.448 0.418 RESID 132 (G): C 175.365 175.365 174.542 0.823 RESID 132 (G): CA 47.628 47.628 45.683 1.945 RESID 132 (G): H 7.679 7.679 8.845 -1.166 RESID 133 (D): N 120.968 120.968 118.580 2.388 RESID 133 (D): HA 4.493 4.493 4.652 -0.159 RESID 133 (D): C 177.582 177.582 177.287 0.295 RESID 133 (D): CA 53.488 53.488 53.311 0.177 RESID 133 (D): CB 40.010 40.010 41.791 -1.780 RESID 133 (D): H 8.415 8.415 8.372 0.043 RESID 134 (G): N 112.821 112.821 108.636 4.185 RESID 134 (G): C 172.847 172.847 173.044 -0.197 RESID 134 (G): CA 45.870 45.870 44.940 0.930 RESID 134 (G): H 10.300 10.300 8.109 2.191 RESID 135 (Q): N 115.391 115.391 118.411 -3.020 RESID 135 (Q): HA 5.003 5.003 4.816 0.187 RESID 135 (Q): C 175.019 175.019 175.054 -0.035 RESID 135 (Q): CA 52.902 52.902 53.569 -0.667 RESID 135 (Q): CB 32.978 32.978 30.232 2.746 RESID 135 (Q): H 8.022 8.022 7.817 0.205 RESID 136 (V): N 125.596 125.596 125.587 0.009 RESID 136 (V): HA 5.134 5.134 4.375 0.759 RESID 136 (V): C 175.912 175.912 176.140 -0.228 RESID 136 (V): CA 61.613 61.613 61.737 -0.124 RESID 136 (V): CB 33.694 33.694 32.297 1.397 RESID 136 (V): H 9.176 9.176 8.065 1.111 RESID 137 (N): N 129.229 129.229 126.106 3.123 RESID 137 (N): HA 5.371 5.371 4.697 0.674 RESID 137 (N): C 174.805 174.805 176.735 -1.930 RESID 137 (N): CA 51.144 51.144 53.250 -2.106 RESID 137 (N): CB 38.252 38.252 39.205 -0.953 RESID 137 (N): H 9.576 9.576 8.346 1.230 RESID 138 (Y): N 118.597 118.597 120.024 -1.427 RESID 138 (Y): C 176.119 176.119 178.056 -1.937 RESID 138 (Y): CA 62.278 62.278 61.465 0.813 RESID 138 (Y): CB 37.666 37.666 38.088 -0.422 RESID 138 (Y): H 8.268 8.268 8.860 -0.592 RESID 139 (E): N 118.441 118.441 119.836 -1.395 RESID 139 (E): HA 4.123 4.123 4.060 0.063 RESID 139 (E): C 179.189 179.189 178.936 0.253 RESID 139 (E): CA 59.934 59.934 60.308 -0.374 RESID 139 (E): CB 28.876 28.876 28.873 0.003 RESID 139 (E): H 8.087 8.087 9.086 -0.999 RESID 140 (E): N 120.992 120.992 118.571 2.421 RESID 140 (E): HA 3.914 3.914 4.092 -0.178 RESID 140 (E): C 179.328 179.328 178.791 0.537 RESID 140 (E): CA 58.762 58.762 59.222 -0.460 RESID 140 (E): CB 29.462 29.462 29.232 0.230 RESID 140 (E): H 7.761 7.761 8.927 -1.166 RESID 141 (F): N 123.798 123.798 119.741 4.057 RESID 141 (F): C 176.843 176.843 176.853 -0.010 RESID 141 (F): CA 61.692 61.692 60.262 1.430 RESID 141 (F): CB 39.917 39.917 39.553 0.364 RESID 141 (F): H 8.529 8.529 7.573 0.956 RESID 142 (V): N 119.218 119.218 119.885 -0.667 RESID 142 (V): C 179.497 179.497 177.629 1.868 RESID 142 (V): CA 66.966 66.966 67.167 -0.201 RESID 142 (V): CB 31.220 31.220 31.827 -0.607 RESID 142 (V): H 8.672 8.672 8.740 -0.068 RESID 143 (Q): N 118.362 118.362 117.304 1.058 RESID 143 (Q): HA 3.845 3.845 3.913 -0.068 RESID 143 (Q): C 177.881 177.881 178.248 -0.367 RESID 143 (Q): CA 58.762 58.762 58.649 0.113 RESID 143 (Q): CB 27.704 27.704 28.413 -0.709 RESID 143 (Q): H 7.550 7.550 8.222 -0.672 RESID 144 (M): N 116.720 116.720 117.574 -0.854 RESID 144 (M): C 177.803 177.803 178.560 -0.757 RESID 144 (M): CA 56.418 56.418 57.796 -1.378 RESID 144 (M): CB 31.806 31.806 31.982 -0.176 RESID 144 (M): H 7.300 7.300 7.595 -0.294 RESID 145 (M): N 116.116 116.116 116.551 -0.435 RESID 145 (M): HA 4.115 4.115 3.734 0.381 RESID 145 (M): C 177.203 177.203 177.973 -0.770 RESID 145 (M): CA 56.418 56.418 58.521 -2.103 RESID 145 (M): CB 31.806 31.806 31.628 0.177 RESID 145 (M): H 7.732 7.732 8.319 -0.587 RESID 146 (T): N 108.868 108.868 110.745 -1.877 RESID 146 (T): HA 4.288 4.288 4.274 0.014 RESID 146 (T): C 174.154 174.154 175.278 -1.124 RESID 146 (T): CA 61.692 61.692 63.061 -1.369 RESID 146 (T): CB 69.896 69.896 69.653 0.243 RESID 146 (T): H 7.649 7.649 7.416 0.233 RESID 147 (A): N 126.934 126.934 126.069 0.865 RESID 147 (A): HA 4.287 4.287 4.271 0.016 RESID 147 (A): C 176.686 176.686 175.835 0.851 RESID 147 (A): CA 52.902 52.902 52.378 0.524 RESID 147 (A): CB 18.914 18.914 18.104 0.810 RESID 147 (A): H 7.546 7.546 7.729 -0.183 N HA C CA CB H RESID 80 (D): -2.758 ----- 1.797 0.896 -0.507 -0.404 RESID 81 (S): 1.931 -0.252 0.335 0.240 1.042 0.083 RESID 82 (E): 1.593 0.162 0.308 0.986 17.096 -0.387 RESID 83 (E): -1.018 ----- ----- 0.322 0.285 -0.039 RESID 84 (E): ----- 0.067 -0.264 -0.201 0.034 ----- RESID 85 (I): 3.340 0.303 0.166 0.643 -0.455 0.550 RESID 86 (R): 2.007 -0.053 0.725 0.820 0.175 -0.091 RESID 87 (E): -0.167 -0.072 1.269 1.012 0.069 0.412 RESID 88 (A): -0.974 0.068 -2.561 0.535 -0.222 -0.144 RESID 89 (F): 0.323 0.805 -0.769 0.223 1.279 1.138 RESID 90 (R): -1.712 -0.191 -0.318 -0.582 0.041 0.342 RESID 91 (V): -0.198 ----- -1.227 0.156 -0.229 -0.239 RESID 92 (F): -2.048 0.406 -1.336 -0.495 2.253 -0.799 RESID 93 (D): -2.929 -0.120 0.504 -1.688 -0.041 -0.657 RESID 94 (K): 4.557 -0.135 1.307 -0.336 -0.254 -0.752 RESID 95 (D): -2.141 -0.078 1.724 -1.259 0.017 0.138 RESID 96 (G): 2.215 ----- -0.213 0.607 ----- 0.291 RESID 97 (N): 1.922 -0.007 -0.543 0.120 -0.296 -0.061 RESID 98 (G): 5.577 ----- -0.230 -1.378 ----- 1.844 RESID 99 (Y): 1.032 ----- 0.950 0.062 0.954 -0.708 RESID 100 (I): 5.898 ----- 0.041 1.588 1.092 1.425 RESID 101 (S): 1.072 0.135 -0.180 0.375 1.409 0.333 RESID 102 (A): -3.578 -0.111 0.455 0.739 -0.815 0.423 RESID 103 (A): -1.304 0.280 1.922 0.227 0.048 0.467 RESID 104 (E): 1.850 -0.109 -0.180 -0.082 -0.570 0.296 RESID 105 (L): 1.647 -0.185 -0.703 0.285 0.404 1.224 RESID 106 (R): -0.798 0.097 -0.985 0.465 1.105 0.944 RESID 107 (H): -0.076 ----- -0.207 1.216 0.680 0.312 RESID 108 (V): -0.551 ----- 0.625 1.241 0.327 0.292 RESID 109 (M): -3.066 0.203 0.542 -1.488 -1.874 -0.181 RESID 110 (T): 0.255 ----- 1.660 -0.146 0.046 0.206 RESID 111 (N): 3.427 0.139 -0.723 0.234 -0.544 -0.117 RESID 112 (L): 0.446 0.226 -0.642 -1.273 -0.199 -0.420 RESID 113 (G): 2.806 ----- -0.353 0.789 ----- 0.167 RESID 114 (E): -1.443 0.115 -0.174 -1.270 -0.199 0.047 RESID 115 (K): 2.229 -0.154 -0.029 -0.726 -0.170 0.116 RESID 116 (L): 3.214 0.295 1.395 -0.959 1.114 0.345 RESID 117 (T): 3.893 0.145 0.375 0.681 -0.194 1.279 RESID 118 (D): -4.979 ----- 0.926 0.332 -0.548 -0.021 RESID 119 (E): 0.097 -0.002 -0.030 1.022 -0.357 0.148 RESID 120 (E): -1.722 -0.182 1.213 0.812 0.563 -0.024 RESID 121 (V): 0.073 -0.071 -0.004 -0.585 -0.547 -0.491 RESID 122 (D): 1.470 0.095 0.584 0.246 -0.104 0.090 RESID 123 (E): 0.639 -0.134 0.098 1.111 -0.117 0.647 RESID 124 (M): -1.167 ----- ----- 0.676 0.435 -0.405 RESID 125 (I): ----- 0.469 0.139 -0.636 -1.726 ----- RESID 126 (R): 1.218 0.027 -0.021 1.327 0.197 1.078 RESID 127 (E): -1.121 -0.203 0.431 0.853 -0.072 0.141 RESID 128 (A): -3.249 0.046 1.660 0.264 2.987 0.004 RESID 129 (D): -1.879 -0.296 0.094 0.620 -0.730 0.391 RESID 130 (I): 3.732 ----- 0.692 2.033 0.690 0.110 RESID 131 (D): -2.476 0.016 0.754 -0.906 -1.439 0.159 RESID 132 (G): 0.418 ----- 0.823 1.945 ----- -1.166 RESID 133 (D): 2.388 -0.159 0.295 0.177 -1.780 0.043 RESID 134 (G): 4.185 ----- -0.197 0.930 ----- 2.191 RESID 135 (Q): -3.020 0.187 -0.035 -0.667 2.746 0.205 RESID 136 (V): 0.009 0.759 -0.228 -0.124 1.397 1.111 RESID 137 (N): 3.123 0.674 -1.930 -2.106 -0.953 1.230 RESID 138 (Y): -1.427 ----- -1.937 0.813 -0.422 -0.592 RESID 139 (E): -1.395 0.063 0.253 -0.374 0.003 -0.999 RESID 140 (E): 2.421 -0.178 0.537 -0.460 0.230 -1.166 RESID 141 (F): 4.057 ----- -0.010 1.430 0.364 0.956 RESID 142 (V): -0.667 ----- 1.868 -0.201 -0.607 -0.068 RESID 143 (Q): 1.058 -0.068 -0.367 0.113 -0.709 -0.672 RESID 144 (M): -0.854 ----- -0.757 -1.378 -0.176 -0.294 RESID 145 (M): -0.435 0.381 -0.770 -2.103 0.177 -0.587 RESID 146 (T): -1.877 0.014 -1.124 -1.369 0.243 0.233 RESID 147 (A): 0.865 0.016 0.851 0.524 0.810 -0.183 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 67 Average Difference: -0.340 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 58 Average Difference: -0.103 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 67 Average Difference: -0.134 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 69 Average Difference: -0.098 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 2.324 ppm Count: 64 Average Difference: -0.353 +/- 2.315 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 67 Average Difference: -0.149 +/- 0.669 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 113.436 0.851 RESID 79 (T): HA 4.281 4.281 4.339 -0.058 RESID 79 (T): C 174.598 174.598 175.105 -0.507 RESID 79 (T): CA 62.278 62.278 63.293 -1.015 RESID 79 (T): CB 69.310 69.310 69.574 -0.264 RESID 79 (T): H 8.299 8.299 8.249 0.050 RESID 80 (D): N 122.311 122.311 121.759 0.552 RESID 80 (D): C 176.788 176.788 176.389 0.399 RESID 80 (D): CA 54.660 54.660 54.498 0.162 RESID 80 (D): CB 41.182 41.182 41.216 -0.034 RESID 80 (D): H 8.447 8.447 8.227 0.220 RESID 81 (S): N 116.934 116.934 112.253 4.681 RESID 81 (S): HA 4.022 4.022 4.476 -0.454 RESID 81 (S): C 175.337 175.337 173.998 1.339 RESID 81 (S): CA 58.762 58.762 58.183 0.579 RESID 81 (S): CB 64.036 64.036 64.530 -0.494 RESID 81 (S): H 8.351 8.351 7.834 0.517 RESID 82 (E): N 123.423 123.423 122.866 0.557 RESID 82 (E): HA 4.112 4.112 3.868 0.244 RESID 82 (E): C 178.067 178.067 177.736 0.331 RESID 82 (E): CA 59.348 59.348 59.292 0.056 RESID 82 (E): CB 46.749 46.749 29.514 17.235 RESID 82 (E): H 8.588 8.588 8.915 -0.327 RESID 83 (E): N 118.987 118.987 118.414 0.573 RESID 83 (E): CA 59.348 59.348 59.193 0.155 RESID 83 (E): CB 29.462 29.462 29.208 0.254 RESID 83 (E): H 8.412 8.412 8.559 -0.147 RESID 84 (E): HA 4.116 4.116 4.029 0.087 RESID 84 (E): C 178.969 178.969 178.912 0.057 RESID 84 (E): CA 59.348 59.348 59.233 0.115 RESID 84 (E): CB 29.462 29.462 29.472 -0.010 RESID 85 (I): N 121.839 121.839 118.464 3.375 RESID 85 (I): HA 3.917 3.917 3.715 0.202 RESID 85 (I): C 178.283 178.283 178.654 -0.371 RESID 85 (I): CA 65.208 65.208 65.214 -0.006 RESID 85 (I): CB 37.080 37.080 37.920 -0.840 RESID 85 (I): H 8.001 8.001 7.380 0.621 RESID 86 (R): N 121.328 121.328 119.961 1.367 RESID 86 (R): HA 4.260 4.260 3.928 0.332 RESID 86 (R): C 179.291 179.291 178.567 0.724 RESID 86 (R): CA 59.934 59.934 59.944 -0.010 RESID 86 (R): CB 29.462 29.462 29.844 -0.382 RESID 86 (R): H 8.544 8.544 7.702 0.842 RESID 87 (E): N 118.332 118.332 118.086 0.246 RESID 87 (E): HA 4.116 4.116 4.177 -0.061 RESID 87 (E): C 179.498 179.498 178.509 0.989 RESID 87 (E): CA 59.348 59.348 58.458 0.890 RESID 87 (E): CB 29.462 29.462 29.377 0.085 RESID 87 (E): H 8.225 8.225 8.194 0.031 RESID 88 (A): N 121.839 121.839 123.123 -1.284 RESID 88 (A): HA 4.243 4.243 4.310 -0.067 RESID 88 (A): C 176.715 176.715 179.204 -2.489 RESID 88 (A): CA 55.246 55.246 54.911 0.335 RESID 88 (A): CB 18.136 18.136 18.389 -0.253 RESID 88 (A): H 8.001 8.001 8.283 -0.282 RESID 89 (F): N 118.794 118.794 118.754 0.040 RESID 89 (F): HA 4.934 4.934 4.058 0.876 RESID 89 (F): C 177.370 177.370 178.378 -1.008 RESID 89 (F): CA 62.278 62.278 62.628 -0.350 RESID 89 (F): CB 39.424 39.424 38.569 0.855 RESID 89 (F): H 8.630 8.630 8.020 0.610 RESID 90 (R): N 115.837 115.837 116.963 -1.126 RESID 90 (R): HA 3.862 3.862 4.098 -0.236 RESID 90 (R): C 177.590 177.590 178.152 -0.562 RESID 90 (R): CA 58.762 58.762 58.327 0.435 RESID 90 (R): CB 30.048 30.048 29.291 0.757 RESID 90 (R): H 7.891 7.891 7.643 0.248 RESID 91 (V): N 118.382 118.382 118.449 -0.067 RESID 91 (V): C 176.343 176.343 178.388 -2.045 RESID 91 (V): CA 65.794 65.794 65.718 0.076 RESID 91 (V): CB 31.220 31.220 31.891 -0.671 RESID 91 (V): H 7.407 7.407 7.382 0.025 RESID 92 (F): N 114.257 114.257 117.608 -3.351 RESID 92 (F): HA 4.661 4.661 4.211 0.450 RESID 92 (F): C 176.378 176.378 177.509 -1.131 RESID 92 (F): CA 59.934 59.934 59.782 0.152 RESID 92 (F): CB 41.182 41.182 38.773 2.409 RESID 92 (F): H 6.892 6.892 8.984 -2.092 RESID 93 (D): N 116.288 116.288 119.542 -3.254 RESID 93 (D): HA 4.617 4.617 4.726 -0.109 RESID 93 (D): C 177.695 177.695 177.718 -0.023 RESID 93 (D): CA 51.730 51.730 53.988 -2.258 RESID 93 (D): CB 38.838 38.838 39.091 -0.253 RESID 93 (D): H 7.847 7.847 8.677 -0.830 RESID 94 (K): N 125.440 125.440 121.460 3.980 RESID 94 (K): HA 3.889 3.889 3.949 -0.060 RESID 94 (K): C 178.290 178.290 177.056 1.234 RESID 94 (K): CA 58.762 58.762 59.179 -0.417 RESID 94 (K): CB 32.392 32.392 32.486 -0.094 RESID 94 (K): H 7.662 7.662 8.427 -0.765 RESID 95 (D): N 114.292 114.292 116.198 -1.906 RESID 95 (D): HA 4.567 4.567 4.577 -0.010 RESID 95 (D): C 177.826 177.826 176.445 1.381 RESID 95 (D): CA 52.902 52.902 53.990 -1.088 RESID 95 (D): CB 39.424 39.424 39.527 -0.103 RESID 95 (D): H 8.336 8.336 8.101 0.235 RESID 96 (G): N 109.374 109.374 107.416 1.958 RESID 96 (G): C 175.145 175.145 175.019 0.126 RESID 96 (G): CA 47.042 47.042 46.200 0.842 RESID 96 (G): H 7.797 7.797 7.753 0.044 RESID 97 (N): N 119.964 119.964 117.101 2.863 RESID 97 (N): HA 4.670 4.670 4.614 0.056 RESID 97 (N): C 176.120 176.120 176.798 -0.678 RESID 97 (N): CA 52.316 52.316 52.279 0.037 RESID 97 (N): CB 38.252 38.252 38.790 -0.538 RESID 97 (N): H 8.430 8.430 8.588 -0.158 RESID 98 (G): N 112.726 112.726 107.406 5.320 RESID 98 (G): C 172.751 172.751 172.735 0.016 RESID 98 (G): CA 44.698 44.698 46.032 -1.334 RESID 98 (G): H 10.638 10.638 8.793 1.845 RESID 99 (Y): N 116.415 116.415 114.648 1.767 RESID 99 (Y): C 174.795 174.795 173.605 1.190 RESID 99 (Y): CA 56.418 56.418 56.700 -0.282 RESID 99 (Y): CB 42.940 42.940 41.830 1.110 RESID 99 (Y): H 7.708 7.708 8.331 -0.623 RESID 100 (I): N 127.488 127.488 119.769 7.719 RESID 100 (I): C 175.543 175.543 175.271 0.272 RESID 100 (I): CA 61.106 61.106 59.114 1.992 RESID 100 (I): CB 39.424 39.424 38.315 1.109 RESID 100 (I): H 10.197 10.197 8.701 1.496 RESID 101 (S): N 123.860 123.860 121.424 2.436 RESID 101 (S): HA 4.973 4.973 4.852 0.121 RESID 101 (S): C 175.300 175.300 175.411 -0.111 RESID 101 (S): CA 55.832 55.832 55.745 0.087 RESID 101 (S): CB 66.966 66.966 65.717 1.249 RESID 101 (S): H 8.998 8.998 8.848 0.150 RESID 102 (A): N 123.328 123.328 127.462 -4.134 RESID 102 (A): HA 3.938 3.938 4.096 -0.158 RESID 102 (A): C 179.324 179.324 178.824 0.500 RESID 102 (A): CA 55.832 55.832 55.014 0.818 RESID 102 (A): CB 17.742 17.742 18.459 -0.716 RESID 102 (A): H 9.377 9.377 8.828 0.549 RESID 103 (A): N 118.536 118.536 119.847 -1.311 RESID 103 (A): HA 4.054 4.054 3.961 0.093 RESID 103 (A): C 181.535 181.535 179.443 2.092 RESID 103 (A): CA 55.246 55.246 54.941 0.305 RESID 103 (A): CB 18.328 18.328 18.394 -0.066 RESID 103 (A): H 8.317 8.317 7.774 0.543 RESID 104 (E): N 120.419 120.419 118.620 1.799 RESID 104 (E): HA 4.033 4.033 3.971 0.062 RESID 104 (E): C 178.950 178.950 178.884 0.066 RESID 104 (E): CA 59.348 59.348 59.101 0.247 RESID 104 (E): CB 28.876 28.876 29.380 -0.504 RESID 104 (E): H 7.977 7.977 7.642 0.335 RESID 105 (L): N 120.658 120.658 119.150 1.508 RESID 105 (L): HA 4.178 4.178 4.034 0.144 RESID 105 (L): C 178.402 178.402 179.051 -0.649 RESID 105 (L): CA 58.176 58.176 57.837 0.340 RESID 105 (L): CB 41.768 41.768 41.379 0.389 RESID 105 (L): H 8.500 8.500 7.286 1.214 RESID 106 (R): N 117.807 117.807 117.596 0.211 RESID 106 (R): HA 4.042 4.042 3.921 0.121 RESID 106 (R): C 177.506 177.506 178.402 -0.896 RESID 106 (R): CA 59.934 59.934 59.352 0.582 RESID 106 (R): CB 30.634 30.634 29.475 1.159 RESID 106 (R): H 8.727 8.727 7.645 1.082 RESID 107 (H): N 119.849 119.849 120.015 -0.166 RESID 107 (H): C 177.862 177.862 177.247 0.615 RESID 107 (H): CA 59.934 59.934 59.450 0.484 RESID 107 (H): CB 30.634 30.634 30.384 0.250 RESID 107 (H): H 8.030 8.030 7.814 0.216 RESID 108 (V): N 119.784 119.784 119.983 -0.199 RESID 108 (V): C 178.437 178.437 177.735 0.702 RESID 108 (V): CA 66.966 66.966 66.692 0.274 RESID 108 (V): CB 31.806 31.806 31.384 0.422 RESID 108 (V): H 8.322 8.322 8.361 -0.039 RESID 109 (M): N 115.699 115.699 117.330 -1.631 RESID 109 (M): HA 4.343 4.343 4.073 0.270 RESID 109 (M): C 179.296 179.296 178.507 0.789 RESID 109 (M): CA 57.004 57.004 57.841 -0.837 RESID 109 (M): CB 29.462 29.462 30.895 -1.433 RESID 109 (M): H 8.397 8.397 7.933 0.464 RESID 110 (T): N 116.362 116.362 116.033 0.329 RESID 110 (T): C 178.290 178.290 176.410 1.880 RESID 110 (T): CA 66.380 66.380 66.984 -0.604 RESID 110 (T): CB 68.724 68.724 68.259 0.465 RESID 110 (T): H 8.296 8.296 8.015 0.281 RESID 111 (N): N 122.809 122.809 119.089 3.720 RESID 111 (N): HA 4.619 4.619 4.438 0.181 RESID 111 (N): C 176.698 176.698 177.575 -0.877 RESID 111 (N): CA 55.832 55.832 55.527 0.305 RESID 111 (N): CB 38.252 38.252 38.648 -0.396 RESID 111 (N): H 7.936 7.936 8.223 -0.287 RESID 112 (L): N 118.523 118.523 118.319 0.204 RESID 112 (L): HA 4.322 4.322 4.123 0.199 RESID 112 (L): C 177.205 177.205 177.821 -0.616 RESID 112 (L): CA 55.246 55.246 56.474 -1.228 RESID 112 (L): CB 42.354 42.354 42.475 -0.121 RESID 112 (L): H 7.815 7.815 8.118 -0.303 RESID 113 (G): N 107.203 107.203 104.907 2.296 RESID 113 (G): C 174.354 174.354 173.693 0.661 RESID 113 (G): CA 45.284 45.284 44.458 0.827 RESID 113 (G): H 7.853 7.853 7.574 0.279 RESID 114 (E): N 120.199 120.199 121.746 -1.547 RESID 114 (E): HA 4.435 4.435 4.557 -0.122 RESID 114 (E): C 175.359 175.359 174.960 0.399 RESID 114 (E): CA 54.660 54.660 53.951 0.709 RESID 114 (E): CB 30.634 30.634 31.528 -0.894 RESID 114 (E): H 7.909 7.909 8.475 -0.566 RESID 115 (K): N 124.425 124.425 127.504 -3.079 RESID 115 (K): HA 4.372 4.372 4.239 0.133 RESID 115 (K): C 175.464 175.464 176.315 -0.851 RESID 115 (K): CA 55.246 55.246 55.781 -0.535 RESID 115 (K): CB 31.806 31.806 31.945 -0.139 RESID 115 (K): H 8.642 8.642 8.677 -0.035 RESID 116 (L): N 125.258 125.258 126.425 -1.167 RESID 116 (L): HA 4.742 4.742 4.358 0.384 RESID 116 (L): C 178.351 178.351 176.407 1.944 RESID 116 (L): CA 54.074 54.074 55.108 -1.034 RESID 116 (L): CB 44.112 44.112 43.123 0.989 RESID 116 (L): H 8.102 8.102 8.087 0.015 RESID 117 (T): N 114.811 114.811 109.489 5.322 RESID 117 (T): HA 4.744 4.744 4.497 0.247 RESID 117 (T): C 175.522 175.522 174.838 0.684 RESID 117 (T): CA 60.520 60.520 60.564 -0.044 RESID 117 (T): CB 71.068 71.068 71.394 -0.326 RESID 117 (T): H 9.297 9.297 8.318 0.979 RESID 118 (D): N 121.232 121.232 125.658 -4.426 RESID 118 (D): C 178.644 178.644 178.254 0.390 RESID 118 (D): CA 57.590 57.590 57.797 -0.207 RESID 118 (D): CB 39.424 39.424 40.481 -1.057 RESID 118 (D): H 8.967 8.967 9.033 -0.066 RESID 119 (E): N 119.357 119.357 118.306 1.051 RESID 119 (E): HA 4.051 4.051 4.019 0.032 RESID 119 (E): C 178.847 178.847 178.584 0.263 RESID 119 (E): CA 59.934 59.934 59.381 0.553 RESID 119 (E): CB 28.876 28.876 29.309 -0.433 RESID 119 (E): H 8.679 8.679 8.724 -0.045 RESID 120 (E): N 118.761 118.761 120.260 -1.499 RESID 120 (E): HA 4.003 4.003 4.187 -0.184 RESID 120 (E): C 179.996 179.996 178.878 1.118 RESID 120 (E): CA 59.348 59.348 58.459 0.888 RESID 120 (E): CB 30.048 30.048 29.689 0.359 RESID 120 (E): H 7.998 7.998 7.505 0.493 RESID 121 (V): N 121.165 121.165 121.305 -0.140 RESID 121 (V): HA 3.439 3.439 3.561 -0.122 RESID 121 (V): C 177.489 177.489 177.751 -0.262 RESID 121 (V): CA 66.966 66.966 67.337 -0.371 RESID 121 (V): CB 31.220 31.220 31.731 -0.511 RESID 121 (V): H 8.051 8.051 8.676 -0.625 RESID 122 (D): N 119.507 119.507 117.952 1.555 RESID 122 (D): HA 4.338 4.338 4.293 0.045 RESID 122 (D): C 179.226 179.226 178.836 0.390 RESID 122 (D): CA 57.590 57.590 57.484 0.106 RESID 122 (D): CB 40.596 40.596 40.554 0.042 RESID 122 (D): H 8.092 8.092 8.231 -0.139 RESID 123 (E): N 119.871 119.871 118.870 1.001 RESID 123 (E): HA 4.033 4.033 4.142 -0.109 RESID 123 (E): C 178.612 178.612 178.826 -0.214 RESID 123 (E): CA 59.348 59.348 58.224 1.125 RESID 123 (E): CB 29.462 29.462 29.385 0.077 RESID 123 (E): H 8.131 8.131 7.550 0.581 RESID 124 (M): N 119.395 119.395 122.021 -2.626 RESID 124 (M): CA 60.520 60.520 58.972 1.548 RESID 124 (M): CB 32.978 32.978 32.301 0.677 RESID 124 (M): H 7.781 7.781 8.644 -0.863 RESID 125 (I): HA 4.234 4.234 3.682 0.552 RESID 125 (I): C 177.530 177.530 178.077 -0.547 RESID 125 (I): CA 63.450 63.450 65.394 -1.944 RESID 125 (I): CB 35.908 35.908 37.529 -1.621 RESID 126 (R): N 118.403 118.403 119.488 -1.085 RESID 126 (R): HA 4.105 4.105 3.992 0.113 RESID 126 (R): C 178.928 178.928 178.108 0.820 RESID 126 (R): CA 59.934 59.934 58.831 1.103 RESID 126 (R): CB 30.414 30.414 29.663 0.751 RESID 126 (R): H 8.555 8.555 7.569 0.986 RESID 127 (E): N 116.347 116.347 116.973 -0.626 RESID 127 (E): HA 4.039 4.039 4.262 -0.223 RESID 127 (E): C 176.941 176.941 177.956 -1.015 RESID 127 (E): CA 58.762 58.762 57.849 0.914 RESID 127 (E): CB 30.048 30.048 30.119 -0.071 RESID 127 (E): H 7.990 7.990 8.032 -0.042 RESID 128 (A): N 117.251 117.251 121.586 -4.335 RESID 128 (A): HA 4.456 4.456 4.136 0.320 RESID 128 (A): C 177.757 177.757 177.998 -0.241 RESID 128 (A): CA 51.730 51.730 53.827 -2.097 RESID 128 (A): CB 21.844 21.844 19.218 2.626 RESID 128 (A): H 7.126 7.126 8.185 -1.059 RESID 129 (D): N 117.909 117.909 117.848 0.061 RESID 129 (D): HA 4.502 4.502 4.436 0.066 RESID 129 (D): C 175.854 175.854 176.498 -0.644 RESID 129 (D): CA 54.074 54.074 55.432 -1.358 RESID 129 (D): CB 40.596 40.596 41.527 -0.931 RESID 129 (D): H 7.962 7.962 8.274 -0.312 RESID 130 (I): N 127.900 127.900 123.635 4.265 RESID 130 (I): C 177.995 177.995 177.020 0.975 RESID 130 (I): CA 63.450 63.450 61.270 2.180 RESID 130 (I): CB 38.838 38.838 38.038 0.800 RESID 130 (I): H 8.261 8.261 8.188 0.073 RESID 131 (D): N 116.678 116.678 117.295 -0.617 RESID 131 (D): HA 4.541 4.541 4.808 -0.267 RESID 131 (D): C 178.283 178.283 176.925 1.358 RESID 131 (D): CA 54.074 54.074 54.133 -0.059 RESID 131 (D): CB 40.010 40.010 41.567 -1.557 RESID 131 (D): H 8.372 8.372 8.696 -0.324 RESID 132 (G): N 108.866 108.866 109.601 -0.735 RESID 132 (G): C 175.365 175.365 174.584 0.781 RESID 132 (G): CA 47.628 47.628 46.075 1.553 RESID 132 (G): H 7.679 7.679 8.658 -0.979 RESID 133 (D): N 120.968 120.968 118.857 2.111 RESID 133 (D): HA 4.493 4.493 4.582 -0.089 RESID 133 (D): C 177.582 177.582 177.690 -0.108 RESID 133 (D): CA 53.488 53.488 52.345 1.143 RESID 133 (D): CB 40.010 40.010 40.513 -0.503 RESID 133 (D): H 8.415 8.415 8.083 0.332 RESID 134 (G): N 112.821 112.821 108.113 4.708 RESID 134 (G): C 172.847 172.847 173.671 -0.824 RESID 134 (G): CA 45.870 45.870 46.183 -0.313 RESID 134 (G): H 10.300 10.300 8.681 1.619 RESID 135 (Q): N 115.391 115.391 118.452 -3.061 RESID 135 (Q): HA 5.003 5.003 4.731 0.272 RESID 135 (Q): C 175.019 175.019 174.938 0.081 RESID 135 (Q): CA 52.902 52.902 53.669 -0.767 RESID 135 (Q): CB 32.978 32.978 30.339 2.639 RESID 135 (Q): H 8.022 8.022 7.509 0.513 RESID 136 (V): N 125.596 125.596 124.713 0.883 RESID 136 (V): HA 5.134 5.134 4.251 0.883 RESID 136 (V): C 175.912 175.912 175.931 -0.019 RESID 136 (V): CA 61.613 61.613 60.906 0.707 RESID 136 (V): CB 33.694 33.694 32.260 1.434 RESID 136 (V): H 9.176 9.176 7.963 1.213 RESID 137 (N): N 129.229 129.229 125.207 4.022 RESID 137 (N): HA 5.371 5.371 4.375 0.996 RESID 137 (N): C 174.805 174.805 176.271 -1.466 RESID 137 (N): CA 51.144 51.144 53.540 -2.396 RESID 137 (N): CB 38.252 38.252 39.456 -1.204 RESID 137 (N): H 9.576 9.576 8.233 1.343 RESID 138 (Y): N 118.597 118.597 118.008 0.589 RESID 138 (Y): C 176.119 176.119 178.009 -1.890 RESID 138 (Y): CA 62.278 62.278 61.292 0.986 RESID 138 (Y): CB 37.666 37.666 38.434 -0.767 RESID 138 (Y): H 8.268 8.268 8.603 -0.335 RESID 139 (E): N 118.441 118.441 119.031 -0.590 RESID 139 (E): HA 4.123 4.123 4.106 0.017 RESID 139 (E): C 179.189 179.189 178.728 0.461 RESID 139 (E): CA 59.934 59.934 59.821 0.113 RESID 139 (E): CB 28.876 28.876 29.434 -0.558 RESID 139 (E): H 8.087 8.087 8.202 -0.115 RESID 140 (E): N 120.992 120.992 118.198 2.794 RESID 140 (E): HA 3.914 3.914 4.032 -0.118 RESID 140 (E): C 179.328 179.328 178.644 0.684 RESID 140 (E): CA 58.762 58.762 59.090 -0.328 RESID 140 (E): CB 29.462 29.462 29.472 -0.010 RESID 140 (E): H 7.761 7.761 8.814 -1.053 RESID 141 (F): N 123.798 123.798 119.047 4.751 RESID 141 (F): C 176.843 176.843 176.733 0.110 RESID 141 (F): CA 61.692 61.692 60.414 1.278 RESID 141 (F): CB 39.917 39.917 40.082 -0.165 RESID 141 (F): H 8.529 8.529 7.578 0.951 RESID 142 (V): N 119.218 119.218 118.939 0.279 RESID 142 (V): C 179.497 179.497 177.084 2.413 RESID 142 (V): CA 66.966 66.966 64.989 1.977 RESID 142 (V): CB 31.220 31.220 31.451 -0.231 RESID 142 (V): H 8.672 8.672 8.789 -0.117 RESID 143 (Q): N 118.362 118.362 118.627 -0.265 RESID 143 (Q): HA 3.845 3.845 4.081 -0.236 RESID 143 (Q): C 177.881 177.881 177.146 0.735 RESID 143 (Q): CA 58.762 58.762 57.958 0.804 RESID 143 (Q): CB 27.704 27.704 28.814 -1.110 RESID 143 (Q): H 7.550 7.550 7.949 -0.399 RESID 144 (M): N 116.720 116.720 115.761 0.959 RESID 144 (M): C 177.803 177.803 176.951 0.852 RESID 144 (M): CA 56.418 56.418 57.044 -0.626 RESID 144 (M): CB 31.806 31.806 32.648 -0.842 RESID 144 (M): H 7.300 7.300 7.479 -0.179 RESID 145 (M): N 116.116 116.116 117.731 -1.615 RESID 145 (M): HA 4.115 4.115 4.306 -0.191 RESID 145 (M): C 177.203 177.203 176.031 1.172 RESID 145 (M): CA 56.418 56.418 56.049 0.369 RESID 145 (M): CB 31.806 31.806 33.287 -1.481 RESID 145 (M): H 7.732 7.732 7.107 0.625 RESID 146 (T): N 108.868 108.868 115.838 -6.970 RESID 146 (T): HA 4.288 4.288 4.400 -0.112 RESID 146 (T): C 174.154 174.154 174.028 0.126 RESID 146 (T): CA 61.692 61.692 60.861 0.831 RESID 146 (T): CB 69.896 69.896 68.545 1.351 RESID 146 (T): H 7.649 7.649 8.271 -0.622 RESID 147 (A): N 126.934 126.934 124.754 2.180 RESID 147 (A): HA 4.287 4.287 4.273 0.014 RESID 147 (A): C 176.686 176.686 176.599 0.087 RESID 147 (A): CA 52.902 52.902 52.615 0.287 RESID 147 (A): CB 18.914 18.914 19.399 -0.485 RESID 147 (A): H 7.546 7.546 7.928 -0.382 N HA C CA CB H RESID 80 (D): 0.552 ----- 0.399 0.162 -0.034 0.220 RESID 81 (S): 4.681 -0.454 1.339 0.579 -0.494 0.517 RESID 82 (E): 0.557 0.244 0.331 0.056 17.235 -0.327 RESID 83 (E): 0.573 ----- ----- 0.155 0.254 -0.147 RESID 84 (E): ----- 0.087 0.057 0.115 -0.010 ----- RESID 85 (I): 3.375 0.202 -0.371 -0.006 -0.840 0.621 RESID 86 (R): 1.367 0.332 0.724 -0.010 -0.382 0.842 RESID 87 (E): 0.246 -0.061 0.989 0.890 0.085 0.031 RESID 88 (A): -1.284 -0.067 -2.489 0.335 -0.253 -0.282 RESID 89 (F): 0.040 0.876 -1.008 -0.350 0.855 0.610 RESID 90 (R): -1.126 -0.236 -0.562 0.435 0.757 0.248 RESID 91 (V): -0.067 ----- -2.045 0.076 -0.671 0.025 RESID 92 (F): -3.351 0.450 -1.131 0.152 2.409 -2.092 RESID 93 (D): -3.254 -0.109 -0.023 -2.258 -0.253 -0.830 RESID 94 (K): 3.980 -0.060 1.234 -0.417 -0.094 -0.765 RESID 95 (D): -1.906 -0.010 1.381 -1.088 -0.103 0.235 RESID 96 (G): 1.958 ----- 0.126 0.842 ----- 0.044 RESID 97 (N): 2.863 0.056 -0.678 0.037 -0.538 -0.158 RESID 98 (G): 5.320 ----- 0.016 -1.334 ----- 1.845 RESID 99 (Y): 1.767 ----- 1.190 -0.282 1.110 -0.623 RESID 100 (I): 7.719 ----- 0.272 1.992 1.109 1.496 RESID 101 (S): 2.436 0.121 -0.111 0.087 1.249 0.150 RESID 102 (A): -4.134 -0.158 0.500 0.818 -0.716 0.549 RESID 103 (A): -1.311 0.093 2.092 0.305 -0.066 0.543 RESID 104 (E): 1.799 0.062 0.066 0.247 -0.504 0.335 RESID 105 (L): 1.508 0.144 -0.649 0.340 0.389 1.214 RESID 106 (R): 0.211 0.121 -0.896 0.582 1.159 1.082 RESID 107 (H): -0.166 ----- 0.615 0.484 0.250 0.216 RESID 108 (V): -0.199 ----- 0.702 0.274 0.422 -0.039 RESID 109 (M): -1.631 0.270 0.789 -0.837 -1.433 0.464 RESID 110 (T): 0.329 ----- 1.880 -0.604 0.465 0.281 RESID 111 (N): 3.720 0.181 -0.877 0.305 -0.396 -0.287 RESID 112 (L): 0.204 0.199 -0.616 -1.228 -0.121 -0.303 RESID 113 (G): 2.296 ----- 0.661 0.827 ----- 0.279 RESID 114 (E): -1.547 -0.122 0.399 0.709 -0.894 -0.566 RESID 115 (K): -3.079 0.133 -0.851 -0.535 -0.139 -0.035 RESID 116 (L): -1.167 0.384 1.944 -1.034 0.989 0.015 RESID 117 (T): 5.322 0.247 0.684 -0.044 -0.326 0.979 RESID 118 (D): -4.426 ----- 0.390 -0.207 -1.057 -0.066 RESID 119 (E): 1.051 0.032 0.263 0.553 -0.433 -0.045 RESID 120 (E): -1.499 -0.184 1.118 0.888 0.359 0.493 RESID 121 (V): -0.140 -0.122 -0.262 -0.371 -0.511 -0.625 RESID 122 (D): 1.555 0.045 0.390 0.106 0.042 -0.139 RESID 123 (E): 1.001 -0.109 -0.214 1.125 0.077 0.581 RESID 124 (M): -2.626 ----- ----- 1.548 0.677 -0.863 RESID 125 (I): ----- 0.552 -0.547 -1.944 -1.621 ----- RESID 126 (R): -1.085 0.113 0.820 1.103 0.751 0.986 RESID 127 (E): -0.626 -0.223 -1.015 0.914 -0.071 -0.042 RESID 128 (A): -4.335 0.320 -0.241 -2.097 2.626 -1.059 RESID 129 (D): 0.061 0.066 -0.644 -1.358 -0.931 -0.312 RESID 130 (I): 4.265 ----- 0.975 2.180 0.800 0.073 RESID 131 (D): -0.617 -0.267 1.358 -0.059 -1.557 -0.324 RESID 132 (G): -0.735 ----- 0.781 1.553 ----- -0.979 RESID 133 (D): 2.111 -0.089 -0.108 1.143 -0.503 0.332 RESID 134 (G): 4.708 ----- -0.824 -0.313 ----- 1.619 RESID 135 (Q): -3.061 0.272 0.081 -0.767 2.639 0.513 RESID 136 (V): 0.883 0.883 -0.019 0.707 1.434 1.213 RESID 137 (N): 4.022 0.996 -1.466 -2.396 -1.204 1.343 RESID 138 (Y): 0.589 ----- -1.890 0.986 -0.767 -0.335 RESID 139 (E): -0.590 0.017 0.461 0.113 -0.558 -0.115 RESID 140 (E): 2.794 -0.118 0.684 -0.328 -0.010 -1.053 RESID 141 (F): 4.751 ----- 0.110 1.278 -0.165 0.951 RESID 142 (V): 0.279 ----- 2.413 1.977 -0.231 -0.117 RESID 143 (Q): -0.265 -0.236 0.735 0.804 -1.110 -0.399 RESID 144 (M): 0.959 ----- 0.852 -0.626 -0.842 -0.179 RESID 145 (M): -1.615 -0.191 1.172 0.369 -1.481 0.625 RESID 146 (T): -6.970 -0.112 0.126 0.831 1.351 -0.622 RESID 147 (A): 2.180 0.014 0.087 0.287 -0.485 -0.382 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 67 Average Difference: -0.479 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 58 Average Difference: -0.132 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 67 Average Difference: -0.167 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 69 Average Difference: -0.112 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 2.343 ppm Count: 64 Average Difference: -0.272 +/- 2.345 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 67 Average Difference: -0.112 +/- 0.705 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 113.589 0.698 RESID 79 (T): HA 4.281 4.281 4.242 0.039 RESID 79 (T): C 174.598 174.598 175.087 -0.489 RESID 79 (T): CA 62.278 62.278 63.425 -1.147 RESID 79 (T): CB 69.310 69.310 69.130 0.180 RESID 79 (T): H 8.299 8.299 8.138 0.161 RESID 80 (D): N 122.311 122.311 119.549 2.762 RESID 80 (D): C 176.788 176.788 176.454 0.334 RESID 80 (D): CA 54.660 54.660 54.464 0.196 RESID 80 (D): CB 41.182 41.182 41.169 0.013 RESID 80 (D): H 8.447 8.447 8.499 -0.052 RESID 81 (S): N 116.934 116.934 114.053 2.881 RESID 81 (S): HA 4.022 4.022 3.910 0.112 RESID 81 (S): C 175.337 175.337 175.719 -0.382 RESID 81 (S): CA 58.762 58.762 60.517 -1.755 RESID 81 (S): CB 64.036 64.036 61.892 2.144 RESID 81 (S): H 8.351 8.351 8.299 0.052 RESID 82 (E): N 123.423 123.423 121.045 2.378 RESID 82 (E): HA 4.112 4.112 3.932 0.180 RESID 82 (E): C 178.067 178.067 178.103 -0.036 RESID 82 (E): CA 59.348 59.348 59.692 -0.344 RESID 82 (E): CB 46.749 46.749 29.570 17.179 RESID 82 (E): H 8.588 8.588 8.491 0.097 RESID 83 (E): N 118.987 118.987 118.000 0.987 RESID 83 (E): CA 59.348 59.348 59.404 -0.056 RESID 83 (E): CB 29.462 29.462 29.093 0.369 RESID 83 (E): H 8.412 8.412 8.661 -0.249 RESID 84 (E): HA 4.116 4.116 4.029 0.087 RESID 84 (E): C 178.969 178.969 179.400 -0.431 RESID 84 (E): CA 59.348 59.348 59.151 0.197 RESID 84 (E): CB 29.462 29.462 29.394 0.068 RESID 85 (I): N 121.839 121.839 119.580 2.259 RESID 85 (I): HA 3.917 3.917 3.472 0.445 RESID 85 (I): C 178.283 178.283 178.158 0.125 RESID 85 (I): CA 65.208 65.208 65.069 0.139 RESID 85 (I): CB 37.080 37.080 37.581 -0.501 RESID 85 (I): H 8.001 8.001 7.646 0.355 RESID 86 (R): N 121.328 121.328 119.794 1.534 RESID 86 (R): HA 4.260 4.260 4.122 0.138 RESID 86 (R): C 179.291 179.291 178.726 0.565 RESID 86 (R): CA 59.934 59.934 59.231 0.703 RESID 86 (R): CB 29.462 29.462 29.515 -0.053 RESID 86 (R): H 8.544 8.544 8.162 0.382 RESID 87 (E): N 118.332 118.332 117.320 1.012 RESID 87 (E): HA 4.116 4.116 4.233 -0.117 RESID 87 (E): C 179.498 179.498 178.166 1.332 RESID 87 (E): CA 59.348 59.348 57.993 1.355 RESID 87 (E): CB 29.462 29.462 29.161 0.301 RESID 87 (E): H 8.225 8.225 7.796 0.429 RESID 88 (A): N 121.839 121.839 122.936 -1.097 RESID 88 (A): HA 4.243 4.243 4.244 -0.001 RESID 88 (A): C 176.715 176.715 179.606 -2.891 RESID 88 (A): CA 55.246 55.246 54.907 0.338 RESID 88 (A): CB 18.136 18.136 18.304 -0.168 RESID 88 (A): H 8.001 8.001 8.011 -0.010 RESID 89 (F): N 118.794 118.794 117.883 0.911 RESID 89 (F): HA 4.934 4.934 4.287 0.647 RESID 89 (F): C 177.370 177.370 178.356 -0.986 RESID 89 (F): CA 62.278 62.278 61.250 1.028 RESID 89 (F): CB 39.424 39.424 38.052 1.372 RESID 89 (F): H 8.630 8.630 7.088 1.542 RESID 90 (R): N 115.837 115.837 117.783 -1.946 RESID 90 (R): HA 3.862 3.862 4.137 -0.275 RESID 90 (R): C 177.590 177.590 178.360 -0.770 RESID 90 (R): CA 58.762 58.762 57.932 0.830 RESID 90 (R): CB 30.048 30.048 29.310 0.738 RESID 90 (R): H 7.891 7.891 7.670 0.221 RESID 91 (V): N 118.382 118.382 119.110 -0.728 RESID 91 (V): C 176.343 176.343 177.804 -1.461 RESID 91 (V): CA 65.794 65.794 65.813 -0.019 RESID 91 (V): CB 31.220 31.220 31.626 -0.406 RESID 91 (V): H 7.407 7.407 7.911 -0.504 RESID 92 (F): N 114.257 114.257 116.381 -2.124 RESID 92 (F): HA 4.661 4.661 4.265 0.396 RESID 92 (F): C 176.378 176.378 177.712 -1.334 RESID 92 (F): CA 59.934 59.934 60.679 -0.745 RESID 92 (F): CB 41.182 41.182 38.967 2.215 RESID 92 (F): H 6.892 6.892 7.745 -0.853 RESID 93 (D): N 116.288 116.288 119.689 -3.401 RESID 93 (D): HA 4.617 4.617 4.856 -0.239 RESID 93 (D): C 177.695 177.695 177.373 0.322 RESID 93 (D): CA 51.730 51.730 53.332 -1.602 RESID 93 (D): CB 38.838 38.838 38.897 -0.059 RESID 93 (D): H 7.847 7.847 8.700 -0.853 RESID 94 (K): N 125.440 125.440 120.015 5.425 RESID 94 (K): HA 3.889 3.889 3.966 -0.077 RESID 94 (K): C 178.290 178.290 177.643 0.647 RESID 94 (K): CA 58.762 58.762 59.175 -0.413 RESID 94 (K): CB 32.392 32.392 32.338 0.054 RESID 94 (K): H 7.662 7.662 8.526 -0.864 RESID 95 (D): N 114.292 114.292 116.856 -2.564 RESID 95 (D): HA 4.567 4.567 4.590 -0.023 RESID 95 (D): C 177.826 177.826 176.524 1.302 RESID 95 (D): CA 52.902 52.902 53.055 -0.153 RESID 95 (D): CB 39.424 39.424 39.947 -0.523 RESID 95 (D): H 8.336 8.336 8.116 0.220 RESID 96 (G): N 109.374 109.374 107.392 1.982 RESID 96 (G): C 175.145 175.145 175.329 -0.184 RESID 96 (G): CA 47.042 47.042 46.179 0.862 RESID 96 (G): H 7.797 7.797 8.015 -0.218 RESID 97 (N): N 119.964 119.964 117.853 2.111 RESID 97 (N): HA 4.670 4.670 4.608 0.062 RESID 97 (N): C 176.120 176.120 176.651 -0.531 RESID 97 (N): CA 52.316 52.316 52.791 -0.475 RESID 97 (N): CB 38.252 38.252 39.233 -0.981 RESID 97 (N): H 8.430 8.430 8.653 -0.223 RESID 98 (G): N 112.726 112.726 107.197 5.529 RESID 98 (G): C 172.751 172.751 172.782 -0.031 RESID 98 (G): CA 44.698 44.698 45.114 -0.416 RESID 98 (G): H 10.638 10.638 9.024 1.614 RESID 99 (Y): N 116.415 116.415 116.025 0.390 RESID 99 (Y): C 174.795 174.795 173.372 1.423 RESID 99 (Y): CA 56.418 56.418 57.195 -0.777 RESID 99 (Y): CB 42.940 42.940 42.072 0.869 RESID 99 (Y): H 7.708 7.708 7.317 0.391 RESID 100 (I): N 127.488 127.488 120.097 7.391 RESID 100 (I): C 175.543 175.543 175.214 0.329 RESID 100 (I): CA 61.106 61.106 59.200 1.906 RESID 100 (I): CB 39.424 39.424 38.136 1.288 RESID 100 (I): H 10.197 10.197 8.707 1.490 RESID 101 (S): N 123.860 123.860 122.063 1.797 RESID 101 (S): HA 4.973 4.973 4.857 0.116 RESID 101 (S): C 175.300 175.300 175.561 -0.261 RESID 101 (S): CA 55.832 55.832 55.904 -0.072 RESID 101 (S): CB 66.966 66.966 65.480 1.486 RESID 101 (S): H 8.998 8.998 8.900 0.098 RESID 102 (A): N 123.328 123.328 126.683 -3.355 RESID 102 (A): HA 3.938 3.938 4.117 -0.179 RESID 102 (A): C 179.324 179.324 178.968 0.356 RESID 102 (A): CA 55.832 55.832 55.029 0.803 RESID 102 (A): CB 17.742 17.742 18.644 -0.902 RESID 102 (A): H 9.377 9.377 9.023 0.354 RESID 103 (A): N 118.536 118.536 120.262 -1.726 RESID 103 (A): HA 4.054 4.054 3.880 0.174 RESID 103 (A): C 181.535 181.535 179.359 2.176 RESID 103 (A): CA 55.246 55.246 55.018 0.228 RESID 103 (A): CB 18.328 18.328 18.426 -0.098 RESID 103 (A): H 8.317 8.317 7.777 0.540 RESID 104 (E): N 120.419 120.419 118.572 1.847 RESID 104 (E): HA 4.033 4.033 4.199 -0.166 RESID 104 (E): C 178.950 178.950 178.999 -0.049 RESID 104 (E): CA 59.348 59.348 59.447 -0.099 RESID 104 (E): CB 28.876 28.876 29.348 -0.472 RESID 104 (E): H 7.977 7.977 7.980 -0.003 RESID 105 (L): N 120.658 120.658 118.953 1.705 RESID 105 (L): HA 4.178 4.178 4.326 -0.148 RESID 105 (L): C 178.402 178.402 179.150 -0.748 RESID 105 (L): CA 58.176 58.176 58.029 0.147 RESID 105 (L): CB 41.768 41.768 41.366 0.402 RESID 105 (L): H 8.500 8.500 7.406 1.094 RESID 106 (R): N 117.807 117.807 117.799 0.008 RESID 106 (R): HA 4.042 4.042 3.979 0.063 RESID 106 (R): C 177.506 177.506 178.581 -1.075 RESID 106 (R): CA 59.934 59.934 59.212 0.722 RESID 106 (R): CB 30.634 30.634 29.310 1.324 RESID 106 (R): H 8.727 8.727 7.463 1.264 RESID 107 (H): N 119.849 119.849 119.690 0.159 RESID 107 (H): C 177.862 177.862 177.966 -0.104 RESID 107 (H): CA 59.934 59.934 59.419 0.515 RESID 107 (H): CB 30.634 30.634 29.773 0.861 RESID 107 (H): H 8.030 8.030 7.577 0.453 RESID 108 (V): N 119.784 119.784 118.405 1.379 RESID 108 (V): C 178.437 178.437 178.307 0.130 RESID 108 (V): CA 66.966 66.966 66.703 0.263 RESID 108 (V): CB 31.806 31.806 31.163 0.643 RESID 108 (V): H 8.322 8.322 8.505 -0.183 RESID 109 (M): N 115.699 115.699 119.746 -4.047 RESID 109 (M): HA 4.343 4.343 4.134 0.209 RESID 109 (M): C 179.296 179.296 178.983 0.313 RESID 109 (M): CA 57.004 57.004 58.325 -1.321 RESID 109 (M): CB 29.462 29.462 31.253 -1.791 RESID 109 (M): H 8.397 8.397 8.441 -0.044 RESID 110 (T): N 116.362 116.362 116.016 0.346 RESID 110 (T): C 178.290 178.290 176.479 1.811 RESID 110 (T): CA 66.380 66.380 66.537 -0.157 RESID 110 (T): CB 68.724 68.724 68.743 -0.019 RESID 110 (T): H 8.296 8.296 8.518 -0.222 RESID 111 (N): N 122.809 122.809 119.162 3.647 RESID 111 (N): HA 4.619 4.619 4.518 0.101 RESID 111 (N): C 176.698 176.698 177.501 -0.803 RESID 111 (N): CA 55.832 55.832 55.535 0.298 RESID 111 (N): CB 38.252 38.252 38.448 -0.196 RESID 111 (N): H 7.936 7.936 8.430 -0.494 RESID 112 (L): N 118.523 118.523 117.944 0.579 RESID 112 (L): HA 4.322 4.322 4.109 0.213 RESID 112 (L): C 177.205 177.205 177.702 -0.497 RESID 112 (L): CA 55.246 55.246 56.358 -1.112 RESID 112 (L): CB 42.354 42.354 42.429 -0.075 RESID 112 (L): H 7.815 7.815 8.195 -0.380 RESID 113 (G): N 107.203 107.203 104.774 2.429 RESID 113 (G): C 174.354 174.354 173.474 0.880 RESID 113 (G): CA 45.284 45.284 44.324 0.960 RESID 113 (G): H 7.853 7.853 7.438 0.415 RESID 114 (E): N 120.199 120.199 121.901 -1.702 RESID 114 (E): HA 4.435 4.435 4.544 -0.109 RESID 114 (E): C 175.359 175.359 175.540 -0.181 RESID 114 (E): CA 54.660 54.660 54.149 0.511 RESID 114 (E): CB 30.634 30.634 31.171 -0.536 RESID 114 (E): H 7.909 7.909 8.325 -0.416 RESID 115 (K): N 124.425 124.425 127.174 -2.749 RESID 115 (K): HA 4.372 4.372 4.152 0.220 RESID 115 (K): C 175.464 175.464 176.171 -0.707 RESID 115 (K): CA 55.246 55.246 56.404 -1.158 RESID 115 (K): CB 31.806 31.806 31.612 0.194 RESID 115 (K): H 8.642 8.642 8.739 -0.097 RESID 116 (L): N 125.258 125.258 124.876 0.382 RESID 116 (L): HA 4.742 4.742 4.403 0.339 RESID 116 (L): C 178.351 178.351 177.105 1.246 RESID 116 (L): CA 54.074 54.074 54.801 -0.727 RESID 116 (L): CB 44.112 44.112 42.783 1.329 RESID 116 (L): H 8.102 8.102 7.919 0.183 RESID 117 (T): N 114.811 114.811 109.726 5.085 RESID 117 (T): HA 4.744 4.744 4.555 0.189 RESID 117 (T): C 175.522 175.522 175.112 0.410 RESID 117 (T): CA 60.520 60.520 60.394 0.126 RESID 117 (T): CB 71.068 71.068 71.683 -0.615 RESID 117 (T): H 9.297 9.297 8.389 0.908 RESID 118 (D): N 121.232 121.232 125.654 -4.422 RESID 118 (D): C 178.644 178.644 178.265 0.379 RESID 118 (D): CA 57.590 57.590 57.720 -0.130 RESID 118 (D): CB 39.424 39.424 40.389 -0.965 RESID 118 (D): H 8.967 8.967 9.026 -0.059 RESID 119 (E): N 119.357 119.357 118.264 1.093 RESID 119 (E): HA 4.051 4.051 4.011 0.040 RESID 119 (E): C 178.847 178.847 178.781 0.066 RESID 119 (E): CA 59.934 59.934 59.318 0.616 RESID 119 (E): CB 28.876 28.876 29.260 -0.384 RESID 119 (E): H 8.679 8.679 8.786 -0.107 RESID 120 (E): N 118.761 118.761 120.750 -1.989 RESID 120 (E): HA 4.003 4.003 4.084 -0.081 RESID 120 (E): C 179.996 179.996 178.831 1.165 RESID 120 (E): CA 59.348 59.348 59.029 0.319 RESID 120 (E): CB 30.048 30.048 29.986 0.062 RESID 120 (E): H 7.998 7.998 7.517 0.481 RESID 121 (V): N 121.165 121.165 120.892 0.273 RESID 121 (V): HA 3.439 3.439 3.658 -0.219 RESID 121 (V): C 177.489 177.489 177.904 -0.415 RESID 121 (V): CA 66.966 66.966 67.504 -0.538 RESID 121 (V): CB 31.220 31.220 31.231 -0.011 RESID 121 (V): H 8.051 8.051 8.529 -0.478 RESID 122 (D): N 119.507 119.507 118.784 0.723 RESID 122 (D): HA 4.338 4.338 4.282 0.056 RESID 122 (D): C 179.226 179.226 178.863 0.363 RESID 122 (D): CA 57.590 57.590 57.576 0.014 RESID 122 (D): CB 40.596 40.596 40.703 -0.107 RESID 122 (D): H 8.092 8.092 8.327 -0.235 RESID 123 (E): N 119.871 119.871 119.345 0.526 RESID 123 (E): HA 4.033 4.033 4.096 -0.063 RESID 123 (E): C 178.612 178.612 178.788 -0.176 RESID 123 (E): CA 59.348 59.348 58.309 1.039 RESID 123 (E): CB 29.462 29.462 29.702 -0.240 RESID 123 (E): H 8.131 8.131 7.615 0.516 RESID 124 (M): N 119.395 119.395 121.203 -1.808 RESID 124 (M): CA 60.520 60.520 59.786 0.734 RESID 124 (M): CB 32.978 32.978 32.695 0.283 RESID 124 (M): H 7.781 7.781 8.411 -0.630 RESID 125 (I): HA 4.234 4.234 3.654 0.580 RESID 125 (I): C 177.530 177.530 177.855 -0.325 RESID 125 (I): CA 63.450 63.450 65.248 -1.798 RESID 125 (I): CB 35.908 35.908 37.651 -1.744 RESID 126 (R): N 118.403 118.403 118.968 -0.565 RESID 126 (R): HA 4.105 4.105 3.942 0.163 RESID 126 (R): C 178.928 178.928 178.422 0.506 RESID 126 (R): CA 59.934 59.934 59.070 0.864 RESID 126 (R): CB 30.414 30.414 29.522 0.892 RESID 126 (R): H 8.555 8.555 7.631 0.924 RESID 127 (E): N 116.347 116.347 117.550 -1.203 RESID 127 (E): HA 4.039 4.039 4.164 -0.125 RESID 127 (E): C 176.941 176.941 177.803 -0.862 RESID 127 (E): CA 58.762 58.762 58.563 0.199 RESID 127 (E): CB 30.048 30.048 30.068 -0.020 RESID 127 (E): H 7.990 7.990 7.687 0.303 RESID 128 (A): N 117.251 117.251 121.585 -4.334 RESID 128 (A): HA 4.456 4.456 4.146 0.310 RESID 128 (A): C 177.757 177.757 178.177 -0.420 RESID 128 (A): CA 51.730 51.730 53.387 -1.657 RESID 128 (A): CB 21.844 21.844 18.983 2.861 RESID 128 (A): H 7.126 7.126 7.439 -0.313 RESID 129 (D): N 117.909 117.909 119.121 -1.212 RESID 129 (D): HA 4.502 4.502 4.533 -0.031 RESID 129 (D): C 175.854 175.854 176.818 -0.964 RESID 129 (D): CA 54.074 54.074 55.817 -1.743 RESID 129 (D): CB 40.596 40.596 40.904 -0.308 RESID 129 (D): H 7.962 7.962 8.188 -0.226 RESID 130 (I): N 127.900 127.900 125.788 2.112 RESID 130 (I): C 177.995 177.995 177.268 0.727 RESID 130 (I): CA 63.450 63.450 62.728 0.722 RESID 130 (I): CB 38.838 38.838 38.642 0.196 RESID 130 (I): H 8.261 8.261 9.084 -0.823 RESID 131 (D): N 116.678 116.678 119.644 -2.966 RESID 131 (D): HA 4.541 4.541 4.630 -0.089 RESID 131 (D): C 178.283 178.283 177.429 0.854 RESID 131 (D): CA 54.074 54.074 53.553 0.521 RESID 131 (D): CB 40.010 40.010 41.193 -1.183 RESID 131 (D): H 8.372 8.372 8.173 0.199 RESID 132 (G): N 108.866 108.866 108.852 0.014 RESID 132 (G): C 175.365 175.365 174.634 0.731 RESID 132 (G): CA 47.628 47.628 46.011 1.617 RESID 132 (G): H 7.679 7.679 8.431 -0.752 RESID 133 (D): N 120.968 120.968 118.367 2.601 RESID 133 (D): HA 4.493 4.493 4.641 -0.148 RESID 133 (D): C 177.582 177.582 176.693 0.889 RESID 133 (D): CA 53.488 53.488 53.409 0.079 RESID 133 (D): CB 40.010 40.010 42.878 -2.868 RESID 133 (D): H 8.415 8.415 8.280 0.135 RESID 134 (G): N 112.821 112.821 108.741 4.080 RESID 134 (G): C 172.847 172.847 173.047 -0.200 RESID 134 (G): CA 45.870 45.870 44.866 1.004 RESID 134 (G): H 10.300 10.300 8.000 2.300 RESID 135 (Q): N 115.391 115.391 118.219 -2.828 RESID 135 (Q): HA 5.003 5.003 5.236 -0.233 RESID 135 (Q): C 175.019 175.019 174.538 0.481 RESID 135 (Q): CA 52.902 52.902 54.125 -1.223 RESID 135 (Q): CB 32.978 32.978 33.281 -0.303 RESID 135 (Q): H 8.022 8.022 7.889 0.133 RESID 136 (V): N 125.596 125.596 119.105 6.491 RESID 136 (V): HA 5.134 5.134 4.538 0.596 RESID 136 (V): C 175.912 175.912 174.853 1.059 RESID 136 (V): CA 61.613 61.613 59.588 2.025 RESID 136 (V): CB 33.694 33.694 34.819 -1.125 RESID 136 (V): H 9.176 9.176 8.303 0.873 RESID 137 (N): N 129.229 129.229 124.549 4.680 RESID 137 (N): HA 5.371 5.371 4.279 1.092 RESID 137 (N): C 174.805 174.805 176.275 -1.470 RESID 137 (N): CA 51.144 51.144 53.998 -2.854 RESID 137 (N): CB 38.252 38.252 39.080 -0.828 RESID 137 (N): H 9.576 9.576 8.093 1.483 RESID 138 (Y): N 118.597 118.597 118.952 -0.355 RESID 138 (Y): C 176.119 176.119 177.958 -1.839 RESID 138 (Y): CA 62.278 62.278 62.164 0.114 RESID 138 (Y): CB 37.666 37.666 37.729 -0.063 RESID 138 (Y): H 8.268 8.268 8.395 -0.127 RESID 139 (E): N 118.441 118.441 120.305 -1.864 RESID 139 (E): HA 4.123 4.123 4.159 -0.036 RESID 139 (E): C 179.189 179.189 178.965 0.224 RESID 139 (E): CA 59.934 59.934 60.143 -0.209 RESID 139 (E): CB 28.876 28.876 28.969 -0.093 RESID 139 (E): H 8.087 8.087 8.939 -0.852 RESID 140 (E): N 120.992 120.992 117.820 3.172 RESID 140 (E): HA 3.914 3.914 4.059 -0.145 RESID 140 (E): C 179.328 179.328 178.876 0.452 RESID 140 (E): CA 58.762 58.762 59.282 -0.520 RESID 140 (E): CB 29.462 29.462 29.183 0.279 RESID 140 (E): H 7.761 7.761 8.824 -1.063 RESID 141 (F): N 123.798 123.798 119.325 4.473 RESID 141 (F): C 176.843 176.843 177.009 -0.166 RESID 141 (F): CA 61.692 61.692 60.719 0.973 RESID 141 (F): CB 39.917 39.917 39.630 0.287 RESID 141 (F): H 8.529 8.529 7.360 1.169 RESID 142 (V): N 119.218 119.218 119.564 -0.346 RESID 142 (V): C 179.497 179.497 177.986 1.511 RESID 142 (V): CA 66.966 66.966 66.612 0.354 RESID 142 (V): CB 31.220 31.220 31.215 0.005 RESID 142 (V): H 8.672 8.672 8.830 -0.158 RESID 143 (Q): N 118.362 118.362 117.808 0.554 RESID 143 (Q): HA 3.845 3.845 3.912 -0.067 RESID 143 (Q): C 177.881 177.881 177.952 -0.071 RESID 143 (Q): CA 58.762 58.762 58.196 0.566 RESID 143 (Q): CB 27.704 27.704 28.603 -0.899 RESID 143 (Q): H 7.550 7.550 7.975 -0.425 RESID 144 (M): N 116.720 116.720 116.753 -0.033 RESID 144 (M): C 177.803 177.803 177.019 0.784 RESID 144 (M): CA 56.418 56.418 57.115 -0.698 RESID 144 (M): CB 31.806 31.806 31.762 0.044 RESID 144 (M): H 7.300 7.300 7.503 -0.203 RESID 145 (M): N 116.116 116.116 116.743 -0.627 RESID 145 (M): HA 4.115 4.115 4.174 -0.059 RESID 145 (M): C 177.203 177.203 175.906 1.297 RESID 145 (M): CA 56.418 56.418 55.353 1.065 RESID 145 (M): CB 31.806 31.806 32.544 -0.738 RESID 145 (M): H 7.732 7.732 6.999 0.733 RESID 146 (T): N 108.868 108.868 110.143 -1.275 RESID 146 (T): HA 4.288 4.288 4.226 0.062 RESID 146 (T): C 174.154 174.154 174.988 -0.834 RESID 146 (T): CA 61.692 61.692 61.782 -0.090 RESID 146 (T): CB 69.896 69.896 69.076 0.820 RESID 146 (T): H 7.649 7.649 8.068 -0.419 RESID 147 (A): N 126.934 126.934 123.953 2.981 RESID 147 (A): HA 4.287 4.287 4.148 0.139 RESID 147 (A): C 176.686 176.686 176.812 -0.126 RESID 147 (A): CA 52.902 52.902 52.931 -0.029 RESID 147 (A): CB 18.914 18.914 18.078 0.836 RESID 147 (A): H 7.546 7.546 7.895 -0.349 N HA C CA CB H RESID 80 (D): 2.762 ----- 0.334 0.196 0.013 -0.052 RESID 81 (S): 2.881 0.112 -0.382 -1.755 2.144 0.052 RESID 82 (E): 2.378 0.180 -0.036 -0.344 17.179 0.097 RESID 83 (E): 0.987 ----- ----- -0.056 0.369 -0.249 RESID 84 (E): ----- 0.087 -0.431 0.197 0.068 ----- RESID 85 (I): 2.259 0.445 0.125 0.139 -0.501 0.355 RESID 86 (R): 1.534 0.138 0.565 0.703 -0.053 0.382 RESID 87 (E): 1.012 -0.117 1.332 1.355 0.301 0.429 RESID 88 (A): -1.097 -0.001 -2.891 0.338 -0.168 -0.010 RESID 89 (F): 0.911 0.647 -0.986 1.028 1.372 1.542 RESID 90 (R): -1.946 -0.275 -0.770 0.830 0.738 0.221 RESID 91 (V): -0.728 ----- -1.461 -0.019 -0.406 -0.504 RESID 92 (F): -2.124 0.396 -1.334 -0.745 2.215 -0.853 RESID 93 (D): -3.401 -0.239 0.322 -1.602 -0.059 -0.853 RESID 94 (K): 5.425 -0.077 0.647 -0.413 0.054 -0.864 RESID 95 (D): -2.564 -0.023 1.302 -0.153 -0.523 0.220 RESID 96 (G): 1.982 ----- -0.184 0.862 ----- -0.218 RESID 97 (N): 2.111 0.062 -0.531 -0.475 -0.981 -0.223 RESID 98 (G): 5.529 ----- -0.031 -0.416 ----- 1.614 RESID 99 (Y): 0.390 ----- 1.423 -0.777 0.869 0.391 RESID 100 (I): 7.391 ----- 0.329 1.906 1.288 1.490 RESID 101 (S): 1.797 0.116 -0.261 -0.072 1.486 0.098 RESID 102 (A): -3.355 -0.179 0.356 0.803 -0.902 0.354 RESID 103 (A): -1.726 0.174 2.176 0.228 -0.098 0.540 RESID 104 (E): 1.847 -0.166 -0.049 -0.099 -0.472 -0.003 RESID 105 (L): 1.705 -0.148 -0.748 0.147 0.402 1.094 RESID 106 (R): 0.008 0.063 -1.075 0.722 1.324 1.264 RESID 107 (H): 0.159 ----- -0.104 0.515 0.861 0.453 RESID 108 (V): 1.379 ----- 0.130 0.263 0.643 -0.183 RESID 109 (M): -4.047 0.209 0.313 -1.321 -1.791 -0.044 RESID 110 (T): 0.346 ----- 1.811 -0.157 -0.019 -0.222 RESID 111 (N): 3.647 0.101 -0.803 0.298 -0.196 -0.494 RESID 112 (L): 0.579 0.213 -0.497 -1.112 -0.075 -0.380 RESID 113 (G): 2.429 ----- 0.880 0.960 ----- 0.415 RESID 114 (E): -1.702 -0.109 -0.181 0.511 -0.536 -0.416 RESID 115 (K): -2.749 0.220 -0.707 -1.158 0.194 -0.097 RESID 116 (L): 0.382 0.339 1.246 -0.727 1.329 0.183 RESID 117 (T): 5.085 0.189 0.410 0.126 -0.615 0.908 RESID 118 (D): -4.422 ----- 0.379 -0.130 -0.965 -0.059 RESID 119 (E): 1.093 0.040 0.066 0.616 -0.384 -0.107 RESID 120 (E): -1.989 -0.081 1.165 0.319 0.062 0.481 RESID 121 (V): 0.273 -0.219 -0.415 -0.538 -0.011 -0.478 RESID 122 (D): 0.723 0.056 0.363 0.014 -0.107 -0.235 RESID 123 (E): 0.526 -0.063 -0.176 1.039 -0.240 0.516 RESID 124 (M): -1.808 ----- ----- 0.734 0.283 -0.630 RESID 125 (I): ----- 0.580 -0.325 -1.798 -1.744 ----- RESID 126 (R): -0.565 0.163 0.506 0.864 0.892 0.924 RESID 127 (E): -1.203 -0.125 -0.862 0.199 -0.020 0.303 RESID 128 (A): -4.334 0.310 -0.420 -1.657 2.861 -0.313 RESID 129 (D): -1.212 -0.031 -0.964 -1.743 -0.308 -0.226 RESID 130 (I): 2.112 ----- 0.727 0.722 0.196 -0.823 RESID 131 (D): -2.966 -0.089 0.854 0.521 -1.183 0.199 RESID 132 (G): 0.014 ----- 0.731 1.617 ----- -0.752 RESID 133 (D): 2.601 -0.148 0.889 0.079 -2.868 0.135 RESID 134 (G): 4.080 ----- -0.200 1.004 ----- 2.300 RESID 135 (Q): -2.828 -0.233 0.481 -1.223 -0.303 0.133 RESID 136 (V): 6.491 0.596 1.059 2.025 -1.125 0.873 RESID 137 (N): 4.680 1.092 -1.470 -2.854 -0.828 1.483 RESID 138 (Y): -0.355 ----- -1.839 0.114 -0.063 -0.127 RESID 139 (E): -1.864 -0.036 0.224 -0.209 -0.093 -0.852 RESID 140 (E): 3.172 -0.145 0.452 -0.520 0.279 -1.063 RESID 141 (F): 4.473 ----- -0.166 0.973 0.287 1.169 RESID 142 (V): -0.346 ----- 1.511 0.354 0.005 -0.158 RESID 143 (Q): 0.554 -0.067 -0.071 0.566 -0.899 -0.425 RESID 144 (M): -0.033 ----- 0.784 -0.698 0.044 -0.203 RESID 145 (M): -0.627 -0.059 1.297 1.065 -0.738 0.733 RESID 146 (T): -1.275 0.062 -0.834 -0.090 0.820 -0.419 RESID 147 (A): 2.981 0.139 -0.126 -0.029 0.836 -0.349 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 67 Average Difference: -0.599 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 58 Average Difference: -0.112 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 67 Average Difference: -0.050 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 69 Average Difference: -0.013 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 2.343 ppm Count: 64 Average Difference: -0.317 +/- 2.340 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 67 Average Difference: -0.129 +/- 0.683 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 115.397 -1.110 RESID 79 (T): HA 4.281 4.281 4.081 0.200 RESID 79 (T): C 174.598 174.598 173.885 0.713 RESID 79 (T): CA 62.278 62.278 62.593 -0.315 RESID 79 (T): CB 69.310 69.310 69.255 0.055 RESID 79 (T): H 8.299 8.299 7.764 0.535 RESID 80 (D): N 122.311 122.311 120.635 1.676 RESID 80 (D): C 176.788 176.788 176.460 0.328 RESID 80 (D): CA 54.660 54.660 54.923 -0.263 RESID 80 (D): CB 41.182 41.182 40.817 0.365 RESID 80 (D): H 8.447 8.447 8.400 0.047 RESID 81 (S): N 116.934 116.934 112.122 4.812 RESID 81 (S): HA 4.022 4.022 4.172 -0.150 RESID 81 (S): C 175.337 175.337 174.505 0.832 RESID 81 (S): CA 58.762 58.762 58.771 -0.009 RESID 81 (S): CB 64.036 64.036 62.355 1.681 RESID 81 (S): H 8.351 8.351 8.121 0.230 RESID 82 (E): N 123.423 123.423 122.098 1.325 RESID 82 (E): HA 4.112 4.112 3.829 0.283 RESID 82 (E): C 178.067 178.067 177.129 0.938 RESID 82 (E): CA 59.348 59.348 58.273 1.075 RESID 82 (E): CB 46.749 46.749 29.378 17.372 RESID 82 (E): H 8.588 8.588 8.727 -0.139 RESID 83 (E): N 118.987 118.987 120.354 -1.367 RESID 83 (E): CA 59.348 59.348 59.751 -0.403 RESID 83 (E): CB 29.462 29.462 29.316 0.146 RESID 83 (E): H 8.412 8.412 8.113 0.299 RESID 84 (E): HA 4.116 4.116 4.081 0.035 RESID 84 (E): C 178.969 178.969 179.516 -0.547 RESID 84 (E): CA 59.348 59.348 59.274 0.074 RESID 84 (E): CB 29.462 29.462 29.402 0.060 RESID 85 (I): N 121.839 121.839 119.635 2.204 RESID 85 (I): HA 3.917 3.917 3.783 0.134 RESID 85 (I): C 178.283 178.283 178.709 -0.426 RESID 85 (I): CA 65.208 65.208 64.932 0.276 RESID 85 (I): CB 37.080 37.080 37.605 -0.525 RESID 85 (I): H 8.001 8.001 8.097 -0.096 RESID 86 (R): N 121.328 121.328 118.840 2.488 RESID 86 (R): HA 4.260 4.260 3.911 0.349 RESID 86 (R): C 179.291 179.291 178.359 0.932 RESID 86 (R): CA 59.934 59.934 59.179 0.755 RESID 86 (R): CB 29.462 29.462 29.317 0.145 RESID 86 (R): H 8.544 8.544 8.651 -0.107 RESID 87 (E): N 118.332 118.332 117.907 0.425 RESID 87 (E): HA 4.116 4.116 4.263 -0.147 RESID 87 (E): C 179.498 179.498 178.460 1.038 RESID 87 (E): CA 59.348 59.348 58.248 1.100 RESID 87 (E): CB 29.462 29.462 29.259 0.203 RESID 87 (E): H 8.225 8.225 7.747 0.478 RESID 88 (A): N 121.839 121.839 123.280 -1.441 RESID 88 (A): HA 4.243 4.243 4.409 -0.166 RESID 88 (A): C 176.715 176.715 179.556 -2.841 RESID 88 (A): CA 55.246 55.246 55.102 0.144 RESID 88 (A): CB 18.136 18.136 18.504 -0.368 RESID 88 (A): H 8.001 8.001 8.434 -0.433 RESID 89 (F): N 118.794 118.794 119.216 -0.422 RESID 89 (F): HA 4.934 4.934 4.199 0.735 RESID 89 (F): C 177.370 177.370 178.372 -1.002 RESID 89 (F): CA 62.278 62.278 62.057 0.221 RESID 89 (F): CB 39.424 39.424 38.614 0.810 RESID 89 (F): H 8.630 8.630 8.135 0.495 RESID 90 (R): N 115.837 115.837 117.045 -1.208 RESID 90 (R): HA 3.862 3.862 4.103 -0.241 RESID 90 (R): C 177.590 177.590 178.327 -0.737 RESID 90 (R): CA 58.762 58.762 58.335 0.427 RESID 90 (R): CB 30.048 30.048 29.377 0.671 RESID 90 (R): H 7.891 7.891 7.815 0.076 RESID 91 (V): N 118.382 118.382 118.618 -0.236 RESID 91 (V): C 176.343 176.343 178.263 -1.920 RESID 91 (V): CA 65.794 65.794 66.046 -0.252 RESID 91 (V): CB 31.220 31.220 32.129 -0.909 RESID 91 (V): H 7.407 7.407 7.364 0.043 RESID 92 (F): N 114.257 114.257 117.917 -3.660 RESID 92 (F): HA 4.661 4.661 4.215 0.446 RESID 92 (F): C 176.378 176.378 177.256 -0.878 RESID 92 (F): CA 59.934 59.934 60.333 -0.399 RESID 92 (F): CB 41.182 41.182 38.754 2.428 RESID 92 (F): H 6.892 6.892 9.124 -2.232 RESID 93 (D): N 116.288 116.288 119.067 -2.779 RESID 93 (D): HA 4.617 4.617 4.608 0.009 RESID 93 (D): C 177.695 177.695 177.732 -0.037 RESID 93 (D): CA 51.730 51.730 53.962 -2.232 RESID 93 (D): CB 38.838 38.838 39.380 -0.542 RESID 93 (D): H 7.847 7.847 8.545 -0.698 RESID 94 (K): N 125.440 125.440 123.531 1.909 RESID 94 (K): HA 3.889 3.889 4.026 -0.137 RESID 94 (K): C 178.290 178.290 177.761 0.529 RESID 94 (K): CA 58.762 58.762 58.753 0.009 RESID 94 (K): CB 32.392 32.392 32.593 -0.201 RESID 94 (K): H 7.662 7.662 8.686 -1.024 RESID 95 (D): N 114.292 114.292 116.655 -2.363 RESID 95 (D): HA 4.567 4.567 4.642 -0.075 RESID 95 (D): C 177.826 177.826 176.403 1.423 RESID 95 (D): CA 52.902 52.902 53.916 -1.014 RESID 95 (D): CB 39.424 39.424 40.106 -0.682 RESID 95 (D): H 8.336 8.336 7.877 0.459 RESID 96 (G): N 109.374 109.374 107.608 1.766 RESID 96 (G): C 175.145 175.145 174.946 0.199 RESID 96 (G): CA 47.042 47.042 46.296 0.746 RESID 96 (G): H 7.797 7.797 7.939 -0.142 RESID 97 (N): N 119.964 119.964 116.942 3.022 RESID 97 (N): HA 4.670 4.670 4.607 0.063 RESID 97 (N): C 176.120 176.120 176.775 -0.655 RESID 97 (N): CA 52.316 52.316 52.763 -0.447 RESID 97 (N): CB 38.252 38.252 39.214 -0.962 RESID 97 (N): H 8.430 8.430 8.243 0.187 RESID 98 (G): N 112.726 112.726 106.563 6.163 RESID 98 (G): C 172.751 172.751 172.685 0.066 RESID 98 (G): CA 44.698 44.698 45.414 -0.716 RESID 98 (G): H 10.638 10.638 8.751 1.887 RESID 99 (Y): N 116.415 116.415 115.841 0.574 RESID 99 (Y): C 174.795 174.795 174.229 0.566 RESID 99 (Y): CA 56.418 56.418 56.861 -0.443 RESID 99 (Y): CB 42.940 42.940 42.154 0.786 RESID 99 (Y): H 7.708 7.708 8.152 -0.444 RESID 100 (I): N 127.488 127.488 122.035 5.453 RESID 100 (I): C 175.543 175.543 175.298 0.245 RESID 100 (I): CA 61.106 61.106 59.276 1.830 RESID 100 (I): CB 39.424 39.424 36.842 2.582 RESID 100 (I): H 10.197 10.197 8.674 1.523 RESID 101 (S): N 123.860 123.860 121.527 2.333 RESID 101 (S): HA 4.973 4.973 4.905 0.068 RESID 101 (S): C 175.300 175.300 175.229 0.071 RESID 101 (S): CA 55.832 55.832 56.533 -0.701 RESID 101 (S): CB 66.966 66.966 65.563 1.403 RESID 101 (S): H 8.998 8.998 9.317 -0.319 RESID 102 (A): N 123.328 123.328 125.721 -2.393 RESID 102 (A): HA 3.938 3.938 4.105 -0.167 RESID 102 (A): C 179.324 179.324 179.178 0.146 RESID 102 (A): CA 55.832 55.832 55.342 0.490 RESID 102 (A): CB 17.742 17.742 18.724 -0.982 RESID 102 (A): H 9.377 9.377 8.882 0.495 RESID 103 (A): N 118.536 118.536 120.492 -1.956 RESID 103 (A): HA 4.054 4.054 4.007 0.047 RESID 103 (A): C 181.535 181.535 179.624 1.911 RESID 103 (A): CA 55.246 55.246 54.906 0.340 RESID 103 (A): CB 18.328 18.328 18.228 0.100 RESID 103 (A): H 8.317 8.317 8.532 -0.215 RESID 104 (E): N 120.419 120.419 118.667 1.752 RESID 104 (E): HA 4.033 4.033 4.051 -0.018 RESID 104 (E): C 178.950 178.950 178.960 -0.010 RESID 104 (E): CA 59.348 59.348 59.212 0.136 RESID 104 (E): CB 28.876 28.876 29.346 -0.470 RESID 104 (E): H 7.977 7.977 7.832 0.145 RESID 105 (L): N 120.658 120.658 119.065 1.593 RESID 105 (L): HA 4.178 4.178 4.171 0.007 RESID 105 (L): C 178.402 178.402 179.118 -0.716 RESID 105 (L): CA 58.176 58.176 57.866 0.310 RESID 105 (L): CB 41.768 41.768 41.453 0.315 RESID 105 (L): H 8.500 8.500 7.324 1.176 RESID 106 (R): N 117.807 117.807 118.444 -0.637 RESID 106 (R): HA 4.042 4.042 3.966 0.076 RESID 106 (R): C 177.506 177.506 178.186 -0.680 RESID 106 (R): CA 59.934 59.934 59.308 0.626 RESID 106 (R): CB 30.634 30.634 29.812 0.822 RESID 106 (R): H 8.727 8.727 7.573 1.154 RESID 107 (H): N 119.849 119.849 119.373 0.476 RESID 107 (H): C 177.862 177.862 177.428 0.434 RESID 107 (H): CA 59.934 59.934 59.621 0.313 RESID 107 (H): CB 30.634 30.634 30.076 0.558 RESID 107 (H): H 8.030 8.030 7.788 0.242 RESID 108 (V): N 119.784 119.784 119.882 -0.098 RESID 108 (V): C 178.437 178.437 177.181 1.256 RESID 108 (V): CA 66.966 66.966 66.590 0.376 RESID 108 (V): CB 31.806 31.806 31.570 0.236 RESID 108 (V): H 8.322 8.322 8.361 -0.039 RESID 109 (M): N 115.699 115.699 116.864 -1.165 RESID 109 (M): HA 4.343 4.343 3.984 0.359 RESID 109 (M): C 179.296 179.296 178.577 0.719 RESID 109 (M): CA 57.004 57.004 58.081 -1.077 RESID 109 (M): CB 29.462 29.462 31.138 -1.676 RESID 109 (M): H 8.397 8.397 7.677 0.720 RESID 110 (T): N 116.362 116.362 116.076 0.286 RESID 110 (T): C 178.290 178.290 176.434 1.856 RESID 110 (T): CA 66.380 66.380 67.128 -0.748 RESID 110 (T): CB 68.724 68.724 68.425 0.299 RESID 110 (T): H 8.296 8.296 7.792 0.504 RESID 111 (N): N 122.809 122.809 119.397 3.412 RESID 111 (N): HA 4.619 4.619 4.368 0.251 RESID 111 (N): C 176.698 176.698 177.661 -0.963 RESID 111 (N): CA 55.832 55.832 55.160 0.672 RESID 111 (N): CB 38.252 38.252 38.129 0.123 RESID 111 (N): H 7.936 7.936 8.054 -0.118 RESID 112 (L): N 118.523 118.523 118.069 0.454 RESID 112 (L): HA 4.322 4.322 4.060 0.262 RESID 112 (L): C 177.205 177.205 177.849 -0.644 RESID 112 (L): CA 55.246 55.246 56.379 -1.133 RESID 112 (L): CB 42.354 42.354 42.388 -0.034 RESID 112 (L): H 7.815 7.815 7.996 -0.181 RESID 113 (G): N 107.203 107.203 104.791 2.412 RESID 113 (G): C 174.354 174.354 173.853 0.501 RESID 113 (G): CA 45.284 45.284 44.468 0.817 RESID 113 (G): H 7.853 7.853 7.513 0.340 RESID 114 (E): N 120.199 120.199 121.796 -1.597 RESID 114 (E): HA 4.435 4.435 4.481 -0.046 RESID 114 (E): C 175.359 175.359 175.377 -0.018 RESID 114 (E): CA 54.660 54.660 54.770 -0.111 RESID 114 (E): CB 30.634 30.634 31.434 -0.800 RESID 114 (E): H 7.909 7.909 8.518 -0.609 RESID 115 (K): N 124.425 124.425 125.648 -1.223 RESID 115 (K): HA 4.372 4.372 4.317 0.055 RESID 115 (K): C 175.464 175.464 176.274 -0.810 RESID 115 (K): CA 55.246 55.246 55.800 -0.554 RESID 115 (K): CB 31.806 31.806 32.193 -0.387 RESID 115 (K): H 8.642 8.642 8.600 0.042 RESID 116 (L): N 125.258 125.258 125.863 -0.605 RESID 116 (L): HA 4.742 4.742 4.346 0.396 RESID 116 (L): C 178.351 178.351 177.459 0.892 RESID 116 (L): CA 54.074 54.074 54.954 -0.880 RESID 116 (L): CB 44.112 44.112 42.704 1.408 RESID 116 (L): H 8.102 8.102 8.306 -0.204 RESID 117 (T): N 114.811 114.811 111.182 3.629 RESID 117 (T): HA 4.744 4.744 4.558 0.186 RESID 117 (T): C 175.522 175.522 175.029 0.493 RESID 117 (T): CA 60.520 60.520 60.890 -0.370 RESID 117 (T): CB 71.068 71.068 71.306 -0.238 RESID 117 (T): H 9.297 9.297 8.408 0.889 RESID 118 (D): N 121.232 121.232 125.329 -4.097 RESID 118 (D): C 178.644 178.644 178.321 0.323 RESID 118 (D): CA 57.590 57.590 58.026 -0.436 RESID 118 (D): CB 39.424 39.424 40.427 -1.003 RESID 118 (D): H 8.967 8.967 9.027 -0.060 RESID 119 (E): N 119.357 119.357 117.633 1.724 RESID 119 (E): HA 4.051 4.051 4.035 0.016 RESID 119 (E): C 178.847 178.847 178.880 -0.033 RESID 119 (E): CA 59.934 59.934 59.300 0.634 RESID 119 (E): CB 28.876 28.876 29.340 -0.465 RESID 119 (E): H 8.679 8.679 8.784 -0.105 RESID 120 (E): N 118.761 118.761 120.662 -1.901 RESID 120 (E): HA 4.003 4.003 4.130 -0.127 RESID 120 (E): C 179.996 179.996 178.804 1.192 RESID 120 (E): CA 59.348 59.348 58.905 0.443 RESID 120 (E): CB 30.048 30.048 29.783 0.265 RESID 120 (E): H 7.998 7.998 7.525 0.473 RESID 121 (V): N 121.165 121.165 121.151 0.014 RESID 121 (V): HA 3.439 3.439 3.597 -0.158 RESID 121 (V): C 177.489 177.489 177.698 -0.209 RESID 121 (V): CA 66.966 66.966 67.424 -0.458 RESID 121 (V): CB 31.220 31.220 31.976 -0.756 RESID 121 (V): H 8.051 8.051 8.565 -0.514 RESID 122 (D): N 119.507 119.507 118.418 1.089 RESID 122 (D): HA 4.338 4.338 4.295 0.043 RESID 122 (D): C 179.226 179.226 178.683 0.543 RESID 122 (D): CA 57.590 57.590 57.559 0.031 RESID 122 (D): CB 40.596 40.596 40.807 -0.211 RESID 122 (D): H 8.092 8.092 8.266 -0.174 RESID 123 (E): N 119.871 119.871 119.265 0.606 RESID 123 (E): HA 4.033 4.033 4.091 -0.058 RESID 123 (E): C 178.612 178.612 178.799 -0.187 RESID 123 (E): CA 59.348 59.348 58.426 0.922 RESID 123 (E): CB 29.462 29.462 29.656 -0.194 RESID 123 (E): H 8.131 8.131 7.674 0.457 RESID 124 (M): N 119.395 119.395 121.410 -2.015 RESID 124 (M): CA 60.520 60.520 59.825 0.695 RESID 124 (M): CB 32.978 32.978 32.672 0.306 RESID 124 (M): H 7.781 7.781 8.320 -0.539 RESID 125 (I): HA 4.234 4.234 3.698 0.536 RESID 125 (I): C 177.530 177.530 177.906 -0.376 RESID 125 (I): CA 63.450 63.450 65.360 -1.910 RESID 125 (I): CB 35.908 35.908 37.583 -1.675 RESID 126 (R): N 118.403 118.403 119.020 -0.617 RESID 126 (R): HA 4.105 4.105 3.984 0.121 RESID 126 (R): C 178.928 178.928 178.272 0.656 RESID 126 (R): CA 59.934 59.934 58.948 0.986 RESID 126 (R): CB 30.414 30.414 29.552 0.862 RESID 126 (R): H 8.555 8.555 7.647 0.908 RESID 127 (E): N 116.347 116.347 117.468 -1.121 RESID 127 (E): HA 4.039 4.039 4.192 -0.153 RESID 127 (E): C 176.941 176.941 177.730 -0.789 RESID 127 (E): CA 58.762 58.762 58.568 0.194 RESID 127 (E): CB 30.048 30.048 30.165 -0.117 RESID 127 (E): H 7.990 7.990 7.846 0.144 RESID 128 (A): N 117.251 117.251 120.918 -3.667 RESID 128 (A): HA 4.456 4.456 4.119 0.337 RESID 128 (A): C 177.757 177.757 177.645 0.112 RESID 128 (A): CA 51.730 51.730 53.564 -1.834 RESID 128 (A): CB 21.844 21.844 19.504 2.340 RESID 128 (A): H 7.126 7.126 7.718 -0.592 RESID 129 (D): N 117.909 117.909 118.303 -0.394 RESID 129 (D): HA 4.502 4.502 4.451 0.051 RESID 129 (D): C 175.854 175.854 176.190 -0.336 RESID 129 (D): CA 54.074 54.074 55.536 -1.462 RESID 129 (D): CB 40.596 40.596 41.091 -0.495 RESID 129 (D): H 7.962 7.962 8.273 -0.311 RESID 130 (I): N 127.900 127.900 124.581 3.319 RESID 130 (I): C 177.995 177.995 177.001 0.994 RESID 130 (I): CA 63.450 63.450 62.172 1.278 RESID 130 (I): CB 38.838 38.838 38.499 0.339 RESID 130 (I): H 8.261 8.261 8.286 -0.025 RESID 131 (D): N 116.678 116.678 118.716 -2.038 RESID 131 (D): HA 4.541 4.541 4.716 -0.175 RESID 131 (D): C 178.283 178.283 177.012 1.271 RESID 131 (D): CA 54.074 54.074 54.120 -0.046 RESID 131 (D): CB 40.010 40.010 40.878 -0.868 RESID 131 (D): H 8.372 8.372 8.277 0.095 RESID 132 (G): N 108.866 108.866 109.663 -0.797 RESID 132 (G): C 175.365 175.365 174.567 0.798 RESID 132 (G): CA 47.628 47.628 46.173 1.455 RESID 132 (G): H 7.679 7.679 8.762 -1.083 RESID 133 (D): N 120.968 120.968 118.464 2.504 RESID 133 (D): HA 4.493 4.493 4.602 -0.109 RESID 133 (D): C 177.582 177.582 177.016 0.566 RESID 133 (D): CA 53.488 53.488 53.820 -0.332 RESID 133 (D): CB 40.010 40.010 43.114 -3.104 RESID 133 (D): H 8.415 8.415 8.146 0.269 RESID 134 (G): N 112.821 112.821 109.584 3.237 RESID 134 (G): C 172.847 172.847 173.270 -0.423 RESID 134 (G): CA 45.870 45.870 45.131 0.739 RESID 134 (G): H 10.300 10.300 8.300 2.000 RESID 135 (Q): N 115.391 115.391 118.769 -3.378 RESID 135 (Q): HA 5.003 5.003 4.756 0.247 RESID 135 (Q): C 175.019 175.019 174.502 0.517 RESID 135 (Q): CA 52.902 52.902 54.323 -1.421 RESID 135 (Q): CB 32.978 32.978 31.360 1.618 RESID 135 (Q): H 8.022 8.022 7.898 0.124 RESID 136 (V): N 125.596 125.596 124.682 0.914 RESID 136 (V): HA 5.134 5.134 4.310 0.824 RESID 136 (V): C 175.912 175.912 175.943 -0.031 RESID 136 (V): CA 61.613 61.613 61.060 0.552 RESID 136 (V): CB 33.694 33.694 33.431 0.263 RESID 136 (V): H 9.176 9.176 8.323 0.853 RESID 137 (N): N 129.229 129.229 124.919 4.310 RESID 137 (N): HA 5.371 5.371 4.399 0.972 RESID 137 (N): C 174.805 174.805 176.840 -2.035 RESID 137 (N): CA 51.144 51.144 52.912 -1.768 RESID 137 (N): CB 38.252 38.252 38.747 -0.495 RESID 137 (N): H 9.576 9.576 8.290 1.286 RESID 138 (Y): N 118.597 118.597 119.499 -0.902 RESID 138 (Y): C 176.119 176.119 177.914 -1.795 RESID 138 (Y): CA 62.278 62.278 61.856 0.422 RESID 138 (Y): CB 37.666 37.666 37.676 -0.010 RESID 138 (Y): H 8.268 8.268 8.274 -0.006 RESID 139 (E): N 118.441 118.441 120.003 -1.562 RESID 139 (E): HA 4.123 4.123 4.132 -0.009 RESID 139 (E): C 179.189 179.189 178.780 0.409 RESID 139 (E): CA 59.934 59.934 59.737 0.197 RESID 139 (E): CB 28.876 28.876 29.031 -0.155 RESID 139 (E): H 8.087 8.087 8.825 -0.738 RESID 140 (E): N 120.992 120.992 117.326 3.666 RESID 140 (E): HA 3.914 3.914 4.061 -0.147 RESID 140 (E): C 179.328 179.328 177.229 2.099 RESID 140 (E): CA 58.762 58.762 59.166 -0.404 RESID 140 (E): CB 29.462 29.462 29.317 0.145 RESID 140 (E): H 7.761 7.761 8.706 -0.945 RESID 141 (F): N 123.798 123.798 117.485 6.313 RESID 141 (F): C 176.843 176.843 177.390 -0.547 RESID 141 (F): CA 61.692 61.692 60.394 1.298 RESID 141 (F): CB 39.917 39.917 39.884 0.033 RESID 141 (F): H 8.529 8.529 7.571 0.958 RESID 142 (V): N 119.218 119.218 117.654 1.564 RESID 142 (V): C 179.497 179.497 178.419 1.078 RESID 142 (V): CA 66.966 66.966 64.347 2.619 RESID 142 (V): CB 31.220 31.220 31.317 -0.097 RESID 142 (V): H 8.672 8.672 8.196 0.476 RESID 143 (Q): N 118.362 118.362 120.250 -1.888 RESID 143 (Q): HA 3.845 3.845 3.999 -0.154 RESID 143 (Q): C 177.881 177.881 177.351 0.530 RESID 143 (Q): CA 58.762 58.762 58.633 0.129 RESID 143 (Q): CB 27.704 27.704 28.315 -0.611 RESID 143 (Q): H 7.550 7.550 8.283 -0.733 RESID 144 (M): N 116.720 116.720 114.411 2.309 RESID 144 (M): C 177.803 177.803 176.460 1.343 RESID 144 (M): CA 56.418 56.418 54.854 1.564 RESID 144 (M): CB 31.806 31.806 32.942 -1.136 RESID 144 (M): H 7.300 7.300 7.413 -0.113 RESID 145 (M): N 116.116 116.116 120.724 -4.608 RESID 145 (M): HA 4.115 4.115 4.186 -0.071 RESID 145 (M): C 177.203 177.203 176.715 0.488 RESID 145 (M): CA 56.418 56.418 55.803 0.615 RESID 145 (M): CB 31.806 31.806 33.796 -1.990 RESID 145 (M): H 7.732 7.732 7.453 0.279 RESID 146 (T): N 108.868 108.868 117.221 -8.353 RESID 146 (T): HA 4.288 4.288 4.238 0.050 RESID 146 (T): C 174.154 174.154 174.502 -0.348 RESID 146 (T): CA 61.692 61.692 62.978 -1.286 RESID 146 (T): CB 69.896 69.896 68.814 1.082 RESID 146 (T): H 7.649 7.649 8.168 -0.519 RESID 147 (A): N 126.934 126.934 125.029 1.905 RESID 147 (A): HA 4.287 4.287 4.279 0.008 RESID 147 (A): C 176.686 176.686 176.651 0.035 RESID 147 (A): CA 52.902 52.902 53.134 -0.232 RESID 147 (A): CB 18.914 18.914 19.133 -0.219 RESID 147 (A): H 7.546 7.546 7.743 -0.197 N HA C CA CB H RESID 80 (D): 1.676 ----- 0.328 -0.263 0.365 0.047 RESID 81 (S): 4.812 -0.150 0.832 -0.009 1.681 0.230 RESID 82 (E): 1.325 0.283 0.938 1.075 17.372 -0.139 RESID 83 (E): -1.367 ----- ----- -0.403 0.146 0.299 RESID 84 (E): ----- 0.035 -0.547 0.074 0.060 ----- RESID 85 (I): 2.204 0.134 -0.426 0.276 -0.525 -0.096 RESID 86 (R): 2.488 0.349 0.932 0.755 0.145 -0.107 RESID 87 (E): 0.425 -0.147 1.038 1.100 0.203 0.478 RESID 88 (A): -1.441 -0.166 -2.841 0.144 -0.368 -0.433 RESID 89 (F): -0.422 0.735 -1.002 0.221 0.810 0.495 RESID 90 (R): -1.208 -0.241 -0.737 0.427 0.671 0.076 RESID 91 (V): -0.236 ----- -1.920 -0.252 -0.909 0.043 RESID 92 (F): -3.660 0.446 -0.878 -0.399 2.428 -2.232 RESID 93 (D): -2.779 0.009 -0.037 -2.232 -0.542 -0.698 RESID 94 (K): 1.909 -0.137 0.529 0.009 -0.201 -1.024 RESID 95 (D): -2.363 -0.075 1.423 -1.014 -0.682 0.459 RESID 96 (G): 1.766 ----- 0.199 0.746 ----- -0.142 RESID 97 (N): 3.022 0.063 -0.655 -0.447 -0.962 0.187 RESID 98 (G): 6.163 ----- 0.066 -0.716 ----- 1.887 RESID 99 (Y): 0.574 ----- 0.566 -0.443 0.786 -0.444 RESID 100 (I): 5.453 ----- 0.245 1.830 2.582 1.523 RESID 101 (S): 2.333 0.068 0.071 -0.701 1.403 -0.319 RESID 102 (A): -2.393 -0.167 0.146 0.490 -0.982 0.495 RESID 103 (A): -1.956 0.047 1.911 0.340 0.100 -0.215 RESID 104 (E): 1.752 -0.018 -0.010 0.136 -0.470 0.145 RESID 105 (L): 1.593 0.007 -0.716 0.310 0.315 1.176 RESID 106 (R): -0.637 0.076 -0.680 0.626 0.822 1.154 RESID 107 (H): 0.476 ----- 0.434 0.313 0.558 0.242 RESID 108 (V): -0.098 ----- 1.256 0.376 0.236 -0.039 RESID 109 (M): -1.165 0.359 0.719 -1.077 -1.676 0.720 RESID 110 (T): 0.286 ----- 1.856 -0.748 0.299 0.504 RESID 111 (N): 3.412 0.251 -0.963 0.672 0.123 -0.118 RESID 112 (L): 0.454 0.262 -0.644 -1.133 -0.034 -0.181 RESID 113 (G): 2.412 ----- 0.501 0.817 ----- 0.340 RESID 114 (E): -1.597 -0.046 -0.018 -0.111 -0.800 -0.609 RESID 115 (K): -1.223 0.055 -0.810 -0.554 -0.387 0.042 RESID 116 (L): -0.605 0.396 0.892 -0.880 1.408 -0.204 RESID 117 (T): 3.629 0.186 0.493 -0.370 -0.238 0.889 RESID 118 (D): -4.097 ----- 0.323 -0.436 -1.003 -0.060 RESID 119 (E): 1.724 0.016 -0.033 0.634 -0.465 -0.105 RESID 120 (E): -1.901 -0.127 1.192 0.443 0.265 0.473 RESID 121 (V): 0.014 -0.158 -0.209 -0.458 -0.756 -0.514 RESID 122 (D): 1.089 0.043 0.543 0.031 -0.211 -0.174 RESID 123 (E): 0.606 -0.058 -0.187 0.922 -0.194 0.457 RESID 124 (M): -2.015 ----- ----- 0.695 0.306 -0.539 RESID 125 (I): ----- 0.536 -0.376 -1.910 -1.675 ----- RESID 126 (R): -0.617 0.121 0.656 0.986 0.862 0.908 RESID 127 (E): -1.121 -0.153 -0.789 0.194 -0.117 0.144 RESID 128 (A): -3.667 0.337 0.112 -1.834 2.340 -0.592 RESID 129 (D): -0.394 0.051 -0.336 -1.462 -0.495 -0.311 RESID 130 (I): 3.319 ----- 0.994 1.278 0.339 -0.025 RESID 131 (D): -2.038 -0.175 1.271 -0.046 -0.868 0.095 RESID 132 (G): -0.797 ----- 0.798 1.455 ----- -1.083 RESID 133 (D): 2.504 -0.109 0.566 -0.332 -3.104 0.269 RESID 134 (G): 3.237 ----- -0.423 0.739 ----- 2.000 RESID 135 (Q): -3.378 0.247 0.517 -1.421 1.618 0.124 RESID 136 (V): 0.914 0.824 -0.031 0.552 0.263 0.853 RESID 137 (N): 4.310 0.972 -2.035 -1.768 -0.495 1.286 RESID 138 (Y): -0.902 ----- -1.795 0.422 -0.010 -0.006 RESID 139 (E): -1.562 -0.009 0.409 0.197 -0.155 -0.738 RESID 140 (E): 3.666 -0.147 2.099 -0.404 0.145 -0.945 RESID 141 (F): 6.313 ----- -0.547 1.298 0.033 0.958 RESID 142 (V): 1.564 ----- 1.078 2.619 -0.097 0.476 RESID 143 (Q): -1.888 -0.154 0.530 0.129 -0.611 -0.733 RESID 144 (M): 2.309 ----- 1.343 1.564 -1.136 -0.113 RESID 145 (M): -4.608 -0.071 0.488 0.615 -1.990 0.279 RESID 146 (T): -8.353 0.050 -0.348 -1.286 1.082 -0.519 RESID 147 (A): 1.905 0.008 0.035 -0.232 -0.219 -0.197 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 67 Average Difference: -0.299 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 58 Average Difference: -0.129 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 67 Average Difference: -0.135 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 69 Average Difference: -0.027 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 2.384 ppm Count: 64 Average Difference: -0.273 +/- 2.387 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 67 Average Difference: -0.099 +/- 0.698 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 115.215 -0.928 RESID 79 (T): HA 4.281 4.281 4.155 0.126 RESID 79 (T): C 174.598 174.598 175.429 -0.831 RESID 79 (T): CA 62.278 62.278 63.718 -1.440 RESID 79 (T): CB 69.310 69.310 69.089 0.221 RESID 79 (T): H 8.299 8.299 7.950 0.349 RESID 80 (D): N 122.311 122.311 119.821 2.490 RESID 80 (D): C 176.788 176.788 177.542 -0.754 RESID 80 (D): CA 54.660 54.660 55.240 -0.580 RESID 80 (D): CB 41.182 41.182 40.953 0.229 RESID 80 (D): H 8.447 8.447 8.232 0.215 RESID 81 (S): N 116.934 116.934 114.230 2.704 RESID 81 (S): HA 4.022 4.022 3.911 0.111 RESID 81 (S): C 175.337 175.337 175.993 -0.656 RESID 81 (S): CA 58.762 58.762 60.751 -1.989 RESID 81 (S): CB 64.036 64.036 62.195 1.841 RESID 81 (S): H 8.351 8.351 8.499 -0.148 RESID 82 (E): N 123.423 123.423 122.791 0.632 RESID 82 (E): HA 4.112 4.112 3.913 0.199 RESID 82 (E): C 178.067 178.067 178.755 -0.688 RESID 82 (E): CA 59.348 59.348 59.484 -0.136 RESID 82 (E): CB 46.749 46.749 29.444 17.305 RESID 82 (E): H 8.588 8.588 8.433 0.155 RESID 83 (E): N 118.987 118.987 118.194 0.793 RESID 83 (E): CA 59.348 59.348 59.257 0.091 RESID 83 (E): CB 29.462 29.462 29.399 0.063 RESID 83 (E): H 8.412 8.412 7.829 0.583 RESID 84 (E): HA 4.116 4.116 4.035 0.081 RESID 84 (E): C 178.969 178.969 179.014 -0.045 RESID 84 (E): CA 59.348 59.348 59.420 -0.073 RESID 84 (E): CB 29.462 29.462 29.288 0.174 RESID 85 (I): N 121.839 121.839 118.549 3.290 RESID 85 (I): HA 3.917 3.917 3.739 0.178 RESID 85 (I): C 178.283 178.283 178.790 -0.507 RESID 85 (I): CA 65.208 65.208 65.263 -0.054 RESID 85 (I): CB 37.080 37.080 37.836 -0.756 RESID 85 (I): H 8.001 8.001 8.028 -0.027 RESID 86 (R): N 121.328 121.328 119.693 1.635 RESID 86 (R): HA 4.260 4.260 4.061 0.199 RESID 86 (R): C 179.291 179.291 178.709 0.582 RESID 86 (R): CA 59.934 59.934 59.047 0.887 RESID 86 (R): CB 29.462 29.462 29.401 0.060 RESID 86 (R): H 8.544 8.544 7.688 0.856 RESID 87 (E): N 118.332 118.332 117.566 0.766 RESID 87 (E): HA 4.116 4.116 4.269 -0.153 RESID 87 (E): C 179.498 179.498 178.482 1.016 RESID 87 (E): CA 59.348 59.348 58.215 1.133 RESID 87 (E): CB 29.462 29.462 29.111 0.351 RESID 87 (E): H 8.225 8.225 8.185 0.040 RESID 88 (A): N 121.839 121.839 123.149 -1.310 RESID 88 (A): HA 4.243 4.243 4.328 -0.085 RESID 88 (A): C 176.715 176.715 179.396 -2.681 RESID 88 (A): CA 55.246 55.246 54.981 0.265 RESID 88 (A): CB 18.136 18.136 18.339 -0.203 RESID 88 (A): H 8.001 8.001 8.233 -0.232 RESID 89 (F): N 118.794 118.794 118.929 -0.135 RESID 89 (F): HA 4.934 4.934 4.044 0.890 RESID 89 (F): C 177.370 177.370 178.470 -1.100 RESID 89 (F): CA 62.278 62.278 62.983 -0.705 RESID 89 (F): CB 39.424 39.424 38.605 0.819 RESID 89 (F): H 8.630 8.630 7.864 0.766 RESID 90 (R): N 115.837 115.837 117.571 -1.734 RESID 90 (R): HA 3.862 3.862 4.055 -0.193 RESID 90 (R): C 177.590 177.590 177.942 -0.352 RESID 90 (R): CA 58.762 58.762 59.641 -0.879 RESID 90 (R): CB 30.048 30.048 30.058 -0.010 RESID 90 (R): H 7.891 7.891 7.617 0.274 RESID 91 (V): N 118.382 118.382 118.304 0.078 RESID 91 (V): C 176.343 176.343 178.043 -1.700 RESID 91 (V): CA 65.794 65.794 65.799 -0.005 RESID 91 (V): CB 31.220 31.220 32.138 -0.918 RESID 91 (V): H 7.407 7.407 7.389 0.018 RESID 92 (F): N 114.257 114.257 117.134 -2.877 RESID 92 (F): HA 4.661 4.661 4.224 0.437 RESID 92 (F): C 176.378 176.378 177.192 -0.814 RESID 92 (F): CA 59.934 59.934 59.978 -0.045 RESID 92 (F): CB 41.182 41.182 38.898 2.284 RESID 92 (F): H 6.892 6.892 8.863 -1.971 RESID 93 (D): N 116.288 116.288 119.709 -3.421 RESID 93 (D): HA 4.617 4.617 4.758 -0.141 RESID 93 (D): C 177.695 177.695 177.780 -0.085 RESID 93 (D): CA 51.730 51.730 54.194 -2.464 RESID 93 (D): CB 38.838 38.838 39.274 -0.436 RESID 93 (D): H 7.847 7.847 8.676 -0.829 RESID 94 (K): N 125.440 125.440 122.171 3.269 RESID 94 (K): HA 3.889 3.889 4.003 -0.114 RESID 94 (K): C 178.290 178.290 177.108 1.182 RESID 94 (K): CA 58.762 58.762 59.184 -0.422 RESID 94 (K): CB 32.392 32.392 32.622 -0.230 RESID 94 (K): H 7.662 7.662 8.601 -0.939 RESID 95 (D): N 114.292 114.292 116.376 -2.084 RESID 95 (D): HA 4.567 4.567 4.602 -0.035 RESID 95 (D): C 177.826 177.826 176.538 1.288 RESID 95 (D): CA 52.902 52.902 54.093 -1.192 RESID 95 (D): CB 39.424 39.424 39.528 -0.104 RESID 95 (D): H 8.336 8.336 8.159 0.177 RESID 96 (G): N 109.374 109.374 107.400 1.974 RESID 96 (G): C 175.145 175.145 175.305 -0.160 RESID 96 (G): CA 47.042 47.042 46.396 0.646 RESID 96 (G): H 7.797 7.797 7.636 0.161 RESID 97 (N): N 119.964 119.964 118.204 1.760 RESID 97 (N): HA 4.670 4.670 4.699 -0.029 RESID 97 (N): C 176.120 176.120 176.708 -0.588 RESID 97 (N): CA 52.316 52.316 51.965 0.352 RESID 97 (N): CB 38.252 38.252 38.515 -0.263 RESID 97 (N): H 8.430 8.430 8.390 0.040 RESID 98 (G): N 112.726 112.726 106.667 6.059 RESID 98 (G): C 172.751 172.751 172.863 -0.112 RESID 98 (G): CA 44.698 44.698 46.047 -1.349 RESID 98 (G): H 10.638 10.638 8.798 1.840 RESID 99 (Y): N 116.415 116.415 116.615 -0.200 RESID 99 (Y): C 174.795 174.795 173.473 1.322 RESID 99 (Y): CA 56.418 56.418 57.518 -1.100 RESID 99 (Y): CB 42.940 42.940 42.391 0.549 RESID 99 (Y): H 7.708 7.708 8.413 -0.705 RESID 100 (I): N 127.488 127.488 120.288 7.200 RESID 100 (I): C 175.543 175.543 174.736 0.807 RESID 100 (I): CA 61.106 61.106 58.526 2.580 RESID 100 (I): CB 39.424 39.424 39.176 0.248 RESID 100 (I): H 10.197 10.197 8.146 2.051 RESID 101 (S): N 123.860 123.860 122.363 1.497 RESID 101 (S): HA 4.973 4.973 4.878 0.095 RESID 101 (S): C 175.300 175.300 175.306 -0.006 RESID 101 (S): CA 55.832 55.832 56.096 -0.264 RESID 101 (S): CB 66.966 66.966 65.599 1.367 RESID 101 (S): H 8.998 8.998 8.800 0.198 RESID 102 (A): N 123.328 123.328 125.840 -2.512 RESID 102 (A): HA 3.938 3.938 4.119 -0.181 RESID 102 (A): C 179.324 179.324 178.813 0.511 RESID 102 (A): CA 55.832 55.832 55.143 0.689 RESID 102 (A): CB 17.742 17.742 18.670 -0.928 RESID 102 (A): H 9.377 9.377 9.016 0.361 RESID 103 (A): N 118.536 118.536 120.109 -1.573 RESID 103 (A): HA 4.054 4.054 3.931 0.123 RESID 103 (A): C 181.535 181.535 179.516 2.019 RESID 103 (A): CA 55.246 55.246 55.195 0.051 RESID 103 (A): CB 18.328 18.328 18.301 0.027 RESID 103 (A): H 8.317 8.317 7.847 0.470 RESID 104 (E): N 120.419 120.419 118.447 1.972 RESID 104 (E): HA 4.033 4.033 4.091 -0.058 RESID 104 (E): C 178.950 178.950 178.940 0.010 RESID 104 (E): CA 59.348 59.348 59.258 0.090 RESID 104 (E): CB 28.876 28.876 29.326 -0.450 RESID 104 (E): H 7.977 7.977 7.985 -0.008 RESID 105 (L): N 120.658 120.658 119.172 1.486 RESID 105 (L): HA 4.178 4.178 4.109 0.069 RESID 105 (L): C 178.402 178.402 178.973 -0.571 RESID 105 (L): CA 58.176 58.176 57.867 0.309 RESID 105 (L): CB 41.768 41.768 41.397 0.371 RESID 105 (L): H 8.500 8.500 7.343 1.157 RESID 106 (R): N 117.807 117.807 117.632 0.175 RESID 106 (R): HA 4.042 4.042 3.911 0.131 RESID 106 (R): C 177.506 177.506 178.787 -1.281 RESID 106 (R): CA 59.934 59.934 59.097 0.837 RESID 106 (R): CB 30.634 30.634 29.289 1.345 RESID 106 (R): H 8.727 8.727 7.466 1.261 RESID 107 (H): N 119.849 119.849 119.416 0.433 RESID 107 (H): C 177.862 177.862 177.889 -0.027 RESID 107 (H): CA 59.934 59.934 58.840 1.094 RESID 107 (H): CB 30.634 30.634 29.573 1.061 RESID 107 (H): H 8.030 8.030 7.585 0.445 RESID 108 (V): N 119.784 119.784 120.911 -1.127 RESID 108 (V): C 178.437 178.437 178.074 0.363 RESID 108 (V): CA 66.966 66.966 65.629 1.337 RESID 108 (V): CB 31.806 31.806 31.066 0.740 RESID 108 (V): H 8.322 8.322 8.314 0.008 RESID 109 (M): N 115.699 115.699 117.820 -2.121 RESID 109 (M): HA 4.343 4.343 4.070 0.273 RESID 109 (M): C 179.296 179.296 178.834 0.462 RESID 109 (M): CA 57.004 57.004 59.125 -2.121 RESID 109 (M): CB 29.462 29.462 31.389 -1.927 RESID 109 (M): H 8.397 8.397 8.499 -0.102 RESID 110 (T): N 116.362 116.362 115.847 0.515 RESID 110 (T): C 178.290 178.290 176.563 1.727 RESID 110 (T): CA 66.380 66.380 66.408 -0.028 RESID 110 (T): CB 68.724 68.724 68.476 0.248 RESID 110 (T): H 8.296 8.296 8.115 0.181 RESID 111 (N): N 122.809 122.809 119.011 3.798 RESID 111 (N): HA 4.619 4.619 4.533 0.086 RESID 111 (N): C 176.698 176.698 177.209 -0.511 RESID 111 (N): CA 55.832 55.832 55.339 0.493 RESID 111 (N): CB 38.252 38.252 38.462 -0.209 RESID 111 (N): H 7.936 7.936 8.093 -0.157 RESID 112 (L): N 118.523 118.523 118.174 0.349 RESID 112 (L): HA 4.322 4.322 4.110 0.212 RESID 112 (L): C 177.205 177.205 178.085 -0.880 RESID 112 (L): CA 55.246 55.246 56.629 -1.383 RESID 112 (L): CB 42.354 42.354 42.468 -0.114 RESID 112 (L): H 7.815 7.815 8.233 -0.418 RESID 113 (G): N 107.203 107.203 104.955 2.248 RESID 113 (G): C 174.354 174.354 174.238 0.116 RESID 113 (G): CA 45.284 45.284 44.407 0.877 RESID 113 (G): H 7.853 7.853 7.607 0.246 RESID 114 (E): N 120.199 120.199 121.370 -1.171 RESID 114 (E): HA 4.435 4.435 4.358 0.077 RESID 114 (E): C 175.359 175.359 175.965 -0.606 RESID 114 (E): CA 54.660 54.660 55.795 -1.135 RESID 114 (E): CB 30.634 30.634 30.964 -0.330 RESID 114 (E): H 7.909 7.909 7.848 0.061 RESID 115 (K): N 124.425 124.425 123.570 0.855 RESID 115 (K): HA 4.372 4.372 4.254 0.118 RESID 115 (K): C 175.464 175.464 175.751 -0.287 RESID 115 (K): CA 55.246 55.246 56.672 -1.426 RESID 115 (K): CB 31.806 31.806 32.254 -0.448 RESID 115 (K): H 8.642 8.642 8.481 0.161 RESID 116 (L): N 125.258 125.258 125.324 -0.066 RESID 116 (L): HA 4.742 4.742 4.578 0.164 RESID 116 (L): C 178.351 178.351 175.970 2.381 RESID 116 (L): CA 54.074 54.074 53.715 0.359 RESID 116 (L): CB 44.112 44.112 45.278 -1.166 RESID 116 (L): H 8.102 8.102 8.470 -0.368 RESID 117 (T): N 114.811 114.811 113.524 1.287 RESID 117 (T): HA 4.744 4.744 4.534 0.210 RESID 117 (T): C 175.522 175.522 174.985 0.537 RESID 117 (T): CA 60.520 60.520 60.540 -0.020 RESID 117 (T): CB 71.068 71.068 71.758 -0.690 RESID 117 (T): H 9.297 9.297 8.301 0.996 RESID 118 (D): N 121.232 121.232 126.418 -5.186 RESID 118 (D): C 178.644 178.644 178.134 0.510 RESID 118 (D): CA 57.590 57.590 58.027 -0.437 RESID 118 (D): CB 39.424 39.424 40.519 -1.095 RESID 118 (D): H 8.967 8.967 8.981 -0.014 RESID 119 (E): N 119.357 119.357 118.006 1.351 RESID 119 (E): HA 4.051 4.051 4.028 0.023 RESID 119 (E): C 178.847 178.847 178.914 -0.067 RESID 119 (E): CA 59.934 59.934 59.059 0.875 RESID 119 (E): CB 28.876 28.876 29.279 -0.403 RESID 119 (E): H 8.679 8.679 8.571 0.108 RESID 120 (E): N 118.761 118.761 120.814 -2.053 RESID 120 (E): HA 4.003 4.003 4.142 -0.139 RESID 120 (E): C 179.996 179.996 178.821 1.175 RESID 120 (E): CA 59.348 59.348 58.836 0.512 RESID 120 (E): CB 30.048 30.048 29.391 0.657 RESID 120 (E): H 7.998 7.998 8.226 -0.228 RESID 121 (V): N 121.165 121.165 121.068 0.097 RESID 121 (V): HA 3.439 3.439 3.638 -0.199 RESID 121 (V): C 177.489 177.489 177.772 -0.283 RESID 121 (V): CA 66.966 66.966 67.494 -0.528 RESID 121 (V): CB 31.220 31.220 31.578 -0.359 RESID 121 (V): H 8.051 8.051 8.422 -0.371 RESID 122 (D): N 119.507 119.507 118.424 1.083 RESID 122 (D): HA 4.338 4.338 4.259 0.079 RESID 122 (D): C 179.226 179.226 178.846 0.380 RESID 122 (D): CA 57.590 57.590 57.541 0.049 RESID 122 (D): CB 40.596 40.596 40.901 -0.305 RESID 122 (D): H 8.092 8.092 7.995 0.097 RESID 123 (E): N 119.871 119.871 119.275 0.596 RESID 123 (E): HA 4.033 4.033 4.079 -0.045 RESID 123 (E): C 178.612 178.612 178.766 -0.154 RESID 123 (E): CA 59.348 59.348 58.459 0.889 RESID 123 (E): CB 29.462 29.462 29.695 -0.234 RESID 123 (E): H 8.131 8.131 7.612 0.519 RESID 124 (M): N 119.395 119.395 121.444 -2.049 RESID 124 (M): CA 60.520 60.520 59.992 0.528 RESID 124 (M): CB 32.978 32.978 32.704 0.274 RESID 124 (M): H 7.781 7.781 8.421 -0.640 RESID 125 (I): HA 4.234 4.234 3.690 0.544 RESID 125 (I): C 177.530 177.530 177.932 -0.402 RESID 125 (I): CA 63.450 63.450 65.282 -1.832 RESID 125 (I): CB 35.908 35.908 37.628 -1.720 RESID 126 (R): N 118.403 118.403 119.231 -0.828 RESID 126 (R): HA 4.105 4.105 3.931 0.174 RESID 126 (R): C 178.928 178.928 178.129 0.799 RESID 126 (R): CA 59.934 59.934 59.197 0.737 RESID 126 (R): CB 30.414 30.414 29.696 0.718 RESID 126 (R): H 8.555 8.555 7.634 0.921 RESID 127 (E): N 116.347 116.347 117.296 -0.949 RESID 127 (E): HA 4.039 4.039 4.154 -0.115 RESID 127 (E): C 176.941 176.941 177.947 -1.006 RESID 127 (E): CA 58.762 58.762 58.505 0.257 RESID 127 (E): CB 30.048 30.048 30.057 -0.009 RESID 127 (E): H 7.990 7.990 7.818 0.172 RESID 128 (A): N 117.251 117.251 121.145 -3.894 RESID 128 (A): HA 4.456 4.456 4.138 0.318 RESID 128 (A): C 177.757 177.757 177.751 0.006 RESID 128 (A): CA 51.730 51.730 53.490 -1.760 RESID 128 (A): CB 21.844 21.844 19.442 2.402 RESID 128 (A): H 7.126 7.126 7.579 -0.453 RESID 129 (D): N 117.909 117.909 118.159 -0.250 RESID 129 (D): HA 4.502 4.502 4.445 0.057 RESID 129 (D): C 175.854 175.854 176.059 -0.205 RESID 129 (D): CA 54.074 54.074 55.534 -1.460 RESID 129 (D): CB 40.596 40.596 41.228 -0.632 RESID 129 (D): H 7.962 7.962 8.352 -0.390 RESID 130 (I): N 127.900 127.900 122.696 5.204 RESID 130 (I): C 177.995 177.995 176.569 1.426 RESID 130 (I): CA 63.450 63.450 61.486 1.964 RESID 130 (I): CB 38.838 38.838 38.886 -0.048 RESID 130 (I): H 8.261 8.261 8.029 0.232 RESID 131 (D): N 116.678 116.678 118.684 -2.006 RESID 131 (D): HA 4.541 4.541 4.715 -0.174 RESID 131 (D): C 178.283 178.283 177.200 1.083 RESID 131 (D): CA 54.074 54.074 54.398 -0.324 RESID 131 (D): CB 40.010 40.010 42.657 -2.647 RESID 131 (D): H 8.372 8.372 8.394 -0.022 RESID 132 (G): N 108.866 108.866 109.824 -0.958 RESID 132 (G): C 175.365 175.365 174.457 0.908 RESID 132 (G): CA 47.628 47.628 46.017 1.611 RESID 132 (G): H 7.679 7.679 8.871 -1.192 RESID 133 (D): N 120.968 120.968 119.221 1.747 RESID 133 (D): HA 4.493 4.493 4.664 -0.171 RESID 133 (D): C 177.582 177.582 177.415 0.167 RESID 133 (D): CA 53.488 53.488 52.789 0.699 RESID 133 (D): CB 40.010 40.010 40.730 -0.720 RESID 133 (D): H 8.415 8.415 8.015 0.400 RESID 134 (G): N 112.821 112.821 108.837 3.984 RESID 134 (G): C 172.847 172.847 173.190 -0.343 RESID 134 (G): CA 45.870 45.870 46.120 -0.251 RESID 134 (G): H 10.300 10.300 8.428 1.872 RESID 135 (Q): N 115.391 115.391 116.503 -1.112 RESID 135 (Q): HA 5.003 5.003 5.163 -0.160 RESID 135 (Q): C 175.019 175.019 174.344 0.675 RESID 135 (Q): CA 52.902 52.902 54.208 -1.306 RESID 135 (Q): CB 32.978 32.978 33.045 -0.067 RESID 135 (Q): H 8.022 8.022 7.256 0.766 RESID 136 (V): N 125.596 125.596 119.288 6.308 RESID 136 (V): HA 5.134 5.134 4.786 0.348 RESID 136 (V): C 175.912 175.912 174.981 0.931 RESID 136 (V): CA 61.613 61.613 59.190 2.423 RESID 136 (V): CB 33.694 33.694 34.924 -1.230 RESID 136 (V): H 9.176 9.176 8.410 0.766 RESID 137 (N): N 129.229 129.229 123.396 5.833 RESID 137 (N): HA 5.371 5.371 4.269 1.102 RESID 137 (N): C 174.805 174.805 175.819 -1.014 RESID 137 (N): CA 51.144 51.144 53.345 -2.201 RESID 137 (N): CB 38.252 38.252 38.556 -0.304 RESID 137 (N): H 9.576 9.576 8.132 1.444 RESID 138 (Y): N 118.597 118.597 117.026 1.571 RESID 138 (Y): C 176.119 176.119 177.917 -1.798 RESID 138 (Y): CA 62.278 62.278 61.415 0.863 RESID 138 (Y): CB 37.666 37.666 37.656 0.010 RESID 138 (Y): H 8.268 8.268 8.275 -0.007 RESID 139 (E): N 118.441 118.441 120.184 -1.743 RESID 139 (E): HA 4.123 4.123 4.215 -0.092 RESID 139 (E): C 179.189 179.189 178.906 0.283 RESID 139 (E): CA 59.934 59.934 59.858 0.076 RESID 139 (E): CB 28.876 28.876 28.803 0.073 RESID 139 (E): H 8.087 8.087 8.957 -0.870 RESID 140 (E): N 120.992 120.992 117.425 3.567 RESID 140 (E): HA 3.914 3.914 4.088 -0.174 RESID 140 (E): C 179.328 179.328 178.447 0.881 RESID 140 (E): CA 58.762 58.762 59.114 -0.352 RESID 140 (E): CB 29.462 29.462 29.152 0.310 RESID 140 (E): H 7.761 7.761 9.001 -1.240 RESID 141 (F): N 123.798 123.798 118.166 5.632 RESID 141 (F): C 176.843 176.843 177.135 -0.292 RESID 141 (F): CA 61.692 61.692 60.352 1.340 RESID 141 (F): CB 39.917 39.917 40.127 -0.210 RESID 141 (F): H 8.529 8.529 7.577 0.952 RESID 142 (V): N 119.218 119.218 116.381 2.837 RESID 142 (V): C 179.497 179.497 177.574 1.923 RESID 142 (V): CA 66.966 66.966 64.385 2.581 RESID 142 (V): CB 31.220 31.220 30.781 0.439 RESID 142 (V): H 8.672 8.672 8.283 0.389 RESID 143 (Q): N 118.362 118.362 120.456 -2.094 RESID 143 (Q): HA 3.845 3.845 3.956 -0.111 RESID 143 (Q): C 177.881 177.881 178.312 -0.431 RESID 143 (Q): CA 58.762 58.762 58.895 -0.133 RESID 143 (Q): CB 27.704 27.704 28.822 -1.118 RESID 143 (Q): H 7.550 7.550 8.141 -0.591 RESID 144 (M): N 116.720 116.720 114.737 1.983 RESID 144 (M): C 177.803 177.803 177.136 0.667 RESID 144 (M): CA 56.418 56.418 56.166 0.252 RESID 144 (M): CB 31.806 31.806 32.622 -0.816 RESID 144 (M): H 7.300 7.300 7.340 -0.040 RESID 145 (M): N 116.116 116.116 117.799 -1.683 RESID 145 (M): HA 4.115 4.115 3.887 0.228 RESID 145 (M): C 177.203 177.203 177.528 -0.325 RESID 145 (M): CA 56.418 56.418 58.649 -2.231 RESID 145 (M): CB 31.806 31.806 32.590 -0.784 RESID 145 (M): H 7.732 7.732 7.965 -0.233 RESID 146 (T): N 108.868 108.868 110.175 -1.307 RESID 146 (T): HA 4.288 4.288 4.215 0.073 RESID 146 (T): C 174.154 174.154 175.235 -1.081 RESID 146 (T): CA 61.692 61.692 63.982 -2.290 RESID 146 (T): CB 69.896 69.896 68.744 1.152 RESID 146 (T): H 7.649 7.649 8.198 -0.549 RESID 147 (A): N 126.934 126.934 125.316 1.618 RESID 147 (A): HA 4.287 4.287 4.399 -0.112 RESID 147 (A): C 176.686 176.686 176.304 0.382 RESID 147 (A): CA 52.902 52.902 51.466 1.436 RESID 147 (A): CB 18.914 18.914 18.460 0.454 RESID 147 (A): H 7.546 7.546 8.217 -0.671 N HA C CA CB H RESID 80 (D): 2.490 ----- -0.754 -0.580 0.229 0.215 RESID 81 (S): 2.704 0.111 -0.656 -1.989 1.841 -0.148 RESID 82 (E): 0.632 0.199 -0.688 -0.136 17.305 0.155 RESID 83 (E): 0.793 ----- ----- 0.091 0.063 0.583 RESID 84 (E): ----- 0.081 -0.045 -0.073 0.174 ----- RESID 85 (I): 3.290 0.178 -0.507 -0.054 -0.756 -0.027 RESID 86 (R): 1.635 0.199 0.582 0.887 0.060 0.856 RESID 87 (E): 0.766 -0.153 1.016 1.133 0.351 0.040 RESID 88 (A): -1.310 -0.085 -2.681 0.265 -0.203 -0.232 RESID 89 (F): -0.135 0.890 -1.100 -0.705 0.819 0.766 RESID 90 (R): -1.734 -0.193 -0.352 -0.879 -0.010 0.274 RESID 91 (V): 0.078 ----- -1.700 -0.005 -0.918 0.018 RESID 92 (F): -2.877 0.437 -0.814 -0.045 2.284 -1.971 RESID 93 (D): -3.421 -0.141 -0.085 -2.464 -0.436 -0.829 RESID 94 (K): 3.269 -0.114 1.182 -0.422 -0.230 -0.939 RESID 95 (D): -2.084 -0.035 1.288 -1.192 -0.104 0.177 RESID 96 (G): 1.974 ----- -0.160 0.646 ----- 0.161 RESID 97 (N): 1.760 -0.029 -0.588 0.352 -0.263 0.040 RESID 98 (G): 6.059 ----- -0.112 -1.349 ----- 1.840 RESID 99 (Y): -0.200 ----- 1.322 -1.100 0.549 -0.705 RESID 100 (I): 7.200 ----- 0.807 2.580 0.248 2.051 RESID 101 (S): 1.497 0.095 -0.006 -0.264 1.367 0.198 RESID 102 (A): -2.512 -0.181 0.511 0.689 -0.928 0.361 RESID 103 (A): -1.573 0.123 2.019 0.051 0.027 0.470 RESID 104 (E): 1.972 -0.058 0.010 0.090 -0.450 -0.008 RESID 105 (L): 1.486 0.069 -0.571 0.309 0.371 1.157 RESID 106 (R): 0.175 0.131 -1.281 0.837 1.345 1.261 RESID 107 (H): 0.433 ----- -0.027 1.094 1.061 0.445 RESID 108 (V): -1.127 ----- 0.363 1.337 0.740 0.008 RESID 109 (M): -2.121 0.273 0.462 -2.121 -1.927 -0.102 RESID 110 (T): 0.515 ----- 1.727 -0.028 0.248 0.181 RESID 111 (N): 3.798 0.086 -0.511 0.493 -0.209 -0.157 RESID 112 (L): 0.349 0.212 -0.880 -1.383 -0.114 -0.418 RESID 113 (G): 2.248 ----- 0.116 0.877 ----- 0.246 RESID 114 (E): -1.171 0.077 -0.606 -1.135 -0.330 0.061 RESID 115 (K): 0.855 0.118 -0.287 -1.426 -0.448 0.161 RESID 116 (L): -0.066 0.164 2.381 0.359 -1.166 -0.368 RESID 117 (T): 1.287 0.210 0.537 -0.020 -0.690 0.996 RESID 118 (D): -5.186 ----- 0.510 -0.437 -1.095 -0.014 RESID 119 (E): 1.351 0.023 -0.067 0.875 -0.403 0.108 RESID 120 (E): -2.053 -0.139 1.175 0.512 0.657 -0.228 RESID 121 (V): 0.097 -0.199 -0.283 -0.528 -0.359 -0.371 RESID 122 (D): 1.083 0.079 0.380 0.049 -0.305 0.097 RESID 123 (E): 0.596 -0.045 -0.154 0.889 -0.234 0.519 RESID 124 (M): -2.049 ----- ----- 0.528 0.274 -0.640 RESID 125 (I): ----- 0.544 -0.402 -1.832 -1.720 ----- RESID 126 (R): -0.828 0.174 0.799 0.737 0.718 0.921 RESID 127 (E): -0.949 -0.115 -1.006 0.257 -0.009 0.172 RESID 128 (A): -3.894 0.318 0.006 -1.760 2.402 -0.453 RESID 129 (D): -0.250 0.057 -0.205 -1.460 -0.632 -0.390 RESID 130 (I): 5.204 ----- 1.426 1.964 -0.048 0.232 RESID 131 (D): -2.006 -0.174 1.083 -0.324 -2.647 -0.022 RESID 132 (G): -0.958 ----- 0.908 1.611 ----- -1.192 RESID 133 (D): 1.747 -0.171 0.167 0.699 -0.720 0.400 RESID 134 (G): 3.984 ----- -0.343 -0.251 ----- 1.872 RESID 135 (Q): -1.112 -0.160 0.675 -1.306 -0.067 0.766 RESID 136 (V): 6.308 0.348 0.931 2.423 -1.230 0.766 RESID 137 (N): 5.833 1.102 -1.014 -2.201 -0.304 1.444 RESID 138 (Y): 1.571 ----- -1.798 0.863 0.010 -0.007 RESID 139 (E): -1.743 -0.092 0.283 0.076 0.073 -0.870 RESID 140 (E): 3.567 -0.174 0.881 -0.352 0.310 -1.240 RESID 141 (F): 5.632 ----- -0.292 1.340 -0.210 0.952 RESID 142 (V): 2.837 ----- 1.923 2.581 0.439 0.389 RESID 143 (Q): -2.094 -0.111 -0.431 -0.133 -1.118 -0.591 RESID 144 (M): 1.983 ----- 0.667 0.252 -0.816 -0.040 RESID 145 (M): -1.683 0.228 -0.325 -2.231 -0.784 -0.233 RESID 146 (T): -1.307 0.073 -1.081 -2.290 1.152 -0.549 RESID 147 (A): 1.618 -0.112 0.382 1.436 0.454 -0.671 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 67 Average Difference: -0.646 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 58 Average Difference: -0.124 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 67 Average Difference: -0.058 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 69 Average Difference: 0.069 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 2.335 ppm Count: 64 Average Difference: -0.217 +/- 2.343 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 67 Average Difference: -0.124 +/- 0.724 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 118.247 -3.960 RESID 79 (T): HA 4.281 4.281 4.539 -0.258 RESID 79 (T): C 174.598 174.598 174.442 0.156 RESID 79 (T): CA 62.278 62.278 61.791 0.487 RESID 79 (T): CB 69.310 69.310 70.329 -1.018 RESID 79 (T): H 8.299 8.299 7.862 0.437 RESID 80 (D): N 122.311 122.311 125.854 -3.543 RESID 80 (D): C 176.788 176.788 177.178 -0.390 RESID 80 (D): CA 54.660 54.660 55.370 -0.710 RESID 80 (D): CB 41.182 41.182 41.267 -0.085 RESID 80 (D): H 8.447 8.447 8.840 -0.393 RESID 81 (S): N 116.934 116.934 114.627 2.307 RESID 81 (S): HA 4.022 4.022 3.952 0.070 RESID 81 (S): C 175.337 175.337 175.805 -0.468 RESID 81 (S): CA 58.762 58.762 60.556 -1.794 RESID 81 (S): CB 64.036 64.036 62.680 1.356 RESID 81 (S): H 8.351 8.351 8.266 0.085 RESID 82 (E): N 123.423 123.423 124.289 -0.866 RESID 82 (E): HA 4.112 4.112 3.918 0.194 RESID 82 (E): C 178.067 178.067 178.592 -0.525 RESID 82 (E): CA 59.348 59.348 59.402 -0.054 RESID 82 (E): CB 46.749 46.749 29.573 17.176 RESID 82 (E): H 8.588 8.588 8.918 -0.330 RESID 83 (E): N 118.987 118.987 118.034 0.953 RESID 83 (E): CA 59.348 59.348 59.026 0.322 RESID 83 (E): CB 29.462 29.462 29.461 0.001 RESID 83 (E): H 8.412 8.412 8.317 0.095 RESID 84 (E): HA 4.116 4.116 4.083 0.033 RESID 84 (E): C 178.969 178.969 179.001 -0.032 RESID 84 (E): CA 59.348 59.348 59.206 0.142 RESID 84 (E): CB 29.462 29.462 28.936 0.526 RESID 85 (I): N 121.839 121.839 118.473 3.366 RESID 85 (I): HA 3.917 3.917 3.748 0.169 RESID 85 (I): C 178.283 178.283 178.746 -0.463 RESID 85 (I): CA 65.208 65.208 65.296 -0.088 RESID 85 (I): CB 37.080 37.080 37.767 -0.687 RESID 85 (I): H 8.001 8.001 7.697 0.304 RESID 86 (R): N 121.328 121.328 120.091 1.237 RESID 86 (R): HA 4.260 4.260 4.142 0.118 RESID 86 (R): C 179.291 179.291 178.830 0.461 RESID 86 (R): CA 59.934 59.934 59.736 0.198 RESID 86 (R): CB 29.462 29.462 29.907 -0.445 RESID 86 (R): H 8.544 8.544 7.620 0.924 RESID 87 (E): N 118.332 118.332 117.312 1.020 RESID 87 (E): HA 4.116 4.116 4.274 -0.158 RESID 87 (E): C 179.498 179.498 178.052 1.446 RESID 87 (E): CA 59.348 59.348 58.012 1.336 RESID 87 (E): CB 29.462 29.462 29.218 0.244 RESID 87 (E): H 8.225 8.225 7.985 0.240 RESID 88 (A): N 121.839 121.839 123.752 -1.913 RESID 88 (A): HA 4.243 4.243 4.147 0.096 RESID 88 (A): C 176.715 176.715 179.170 -2.455 RESID 88 (A): CA 55.246 55.246 55.007 0.239 RESID 88 (A): CB 18.136 18.136 18.620 -0.484 RESID 88 (A): H 8.001 8.001 8.263 -0.262 RESID 89 (F): N 118.794 118.794 118.115 0.679 RESID 89 (F): HA 4.934 4.934 4.114 0.820 RESID 89 (F): C 177.370 177.370 177.892 -0.522 RESID 89 (F): CA 62.278 62.278 62.230 0.048 RESID 89 (F): CB 39.424 39.424 38.495 0.929 RESID 89 (F): H 8.630 8.630 7.949 0.681 RESID 90 (R): N 115.837 115.837 117.862 -2.025 RESID 90 (R): HA 3.862 3.862 4.027 -0.165 RESID 90 (R): C 177.590 177.590 178.359 -0.769 RESID 90 (R): CA 58.762 58.762 58.045 0.717 RESID 90 (R): CB 30.048 30.048 28.965 1.083 RESID 90 (R): H 7.891 7.891 7.821 0.070 RESID 91 (V): N 118.382 118.382 116.170 2.212 RESID 91 (V): C 176.343 176.343 177.240 -0.897 RESID 91 (V): CA 65.794 65.794 65.258 0.536 RESID 91 (V): CB 31.220 31.220 31.222 -0.002 RESID 91 (V): H 7.407 7.407 7.701 -0.294 RESID 92 (F): N 114.257 114.257 117.352 -3.095 RESID 92 (F): HA 4.661 4.661 4.195 0.466 RESID 92 (F): C 176.378 176.378 177.827 -1.449 RESID 92 (F): CA 59.934 59.934 60.675 -0.741 RESID 92 (F): CB 41.182 41.182 38.681 2.501 RESID 92 (F): H 6.892 6.892 7.224 -0.332 RESID 93 (D): N 116.288 116.288 119.217 -2.929 RESID 93 (D): HA 4.617 4.617 4.755 -0.138 RESID 93 (D): C 177.695 177.695 177.287 0.408 RESID 93 (D): CA 51.730 51.730 53.380 -1.650 RESID 93 (D): CB 38.838 38.838 38.805 0.033 RESID 93 (D): H 7.847 7.847 8.598 -0.751 RESID 94 (K): N 125.440 125.440 120.657 4.783 RESID 94 (K): HA 3.889 3.889 3.976 -0.087 RESID 94 (K): C 178.290 178.290 177.358 0.932 RESID 94 (K): CA 58.762 58.762 59.257 -0.495 RESID 94 (K): CB 32.392 32.392 32.546 -0.154 RESID 94 (K): H 7.662 7.662 8.325 -0.663 RESID 95 (D): N 114.292 114.292 116.542 -2.250 RESID 95 (D): HA 4.567 4.567 4.553 0.014 RESID 95 (D): C 177.826 177.826 176.524 1.302 RESID 95 (D): CA 52.902 52.902 53.554 -0.652 RESID 95 (D): CB 39.424 39.424 39.976 -0.552 RESID 95 (D): H 8.336 8.336 8.057 0.279 RESID 96 (G): N 109.374 109.374 107.070 2.304 RESID 96 (G): C 175.145 175.145 175.349 -0.204 RESID 96 (G): CA 47.042 47.042 46.230 0.812 RESID 96 (G): H 7.797 7.797 7.658 0.139 RESID 97 (N): N 119.964 119.964 117.601 2.363 RESID 97 (N): HA 4.670 4.670 4.665 0.005 RESID 97 (N): C 176.120 176.120 176.638 -0.518 RESID 97 (N): CA 52.316 52.316 52.330 -0.014 RESID 97 (N): CB 38.252 38.252 38.752 -0.500 RESID 97 (N): H 8.430 8.430 8.403 0.027 RESID 98 (G): N 112.726 112.726 107.489 5.237 RESID 98 (G): C 172.751 172.751 172.680 0.071 RESID 98 (G): CA 44.698 44.698 45.844 -1.146 RESID 98 (G): H 10.638 10.638 8.627 2.011 RESID 99 (Y): N 116.415 116.415 115.660 0.755 RESID 99 (Y): C 174.795 174.795 173.661 1.134 RESID 99 (Y): CA 56.418 56.418 56.417 0.001 RESID 99 (Y): CB 42.940 42.940 41.755 1.185 RESID 99 (Y): H 7.708 7.708 7.247 0.461 RESID 100 (I): N 127.488 127.488 119.912 7.576 RESID 100 (I): C 175.543 175.543 175.373 0.170 RESID 100 (I): CA 61.106 61.106 59.563 1.543 RESID 100 (I): CB 39.424 39.424 38.635 0.789 RESID 100 (I): H 10.197 10.197 8.542 1.655 RESID 101 (S): N 123.860 123.860 121.728 2.132 RESID 101 (S): HA 4.973 4.973 4.854 0.119 RESID 101 (S): C 175.300 175.300 175.529 -0.229 RESID 101 (S): CA 55.832 55.832 56.349 -0.517 RESID 101 (S): CB 66.966 66.966 66.219 0.747 RESID 101 (S): H 8.998 8.998 7.907 1.091 RESID 102 (A): N 123.328 123.328 126.150 -2.822 RESID 102 (A): HA 3.938 3.938 4.122 -0.184 RESID 102 (A): C 179.324 179.324 178.842 0.482 RESID 102 (A): CA 55.832 55.832 55.081 0.751 RESID 102 (A): CB 17.742 17.742 18.675 -0.933 RESID 102 (A): H 9.377 9.377 8.960 0.417 RESID 103 (A): N 118.536 118.536 119.763 -1.227 RESID 103 (A): HA 4.054 4.054 4.039 0.015 RESID 103 (A): C 181.535 181.535 179.835 1.700 RESID 103 (A): CA 55.246 55.246 54.988 0.258 RESID 103 (A): CB 18.328 18.328 18.457 -0.129 RESID 103 (A): H 8.317 8.317 7.969 0.348 RESID 104 (E): N 120.419 120.419 118.288 2.131 RESID 104 (E): HA 4.033 4.033 4.157 -0.124 RESID 104 (E): C 178.950 178.950 178.869 0.081 RESID 104 (E): CA 59.348 59.348 59.286 0.062 RESID 104 (E): CB 28.876 28.876 29.502 -0.626 RESID 104 (E): H 7.977 7.977 8.145 -0.168 RESID 105 (L): N 120.658 120.658 119.112 1.546 RESID 105 (L): HA 4.178 4.178 4.341 -0.163 RESID 105 (L): C 178.402 178.402 179.070 -0.668 RESID 105 (L): CA 58.176 58.176 57.930 0.246 RESID 105 (L): CB 41.768 41.768 41.367 0.401 RESID 105 (L): H 8.500 8.500 7.352 1.148 RESID 106 (R): N 117.807 117.807 118.547 -0.740 RESID 106 (R): HA 4.042 4.042 3.916 0.126 RESID 106 (R): C 177.506 177.506 178.478 -0.972 RESID 106 (R): CA 59.934 59.934 59.344 0.590 RESID 106 (R): CB 30.634 30.634 29.428 1.206 RESID 106 (R): H 8.727 8.727 7.631 1.096 RESID 107 (H): N 119.849 119.849 119.382 0.467 RESID 107 (H): C 177.862 177.862 178.045 -0.183 RESID 107 (H): CA 59.934 59.934 59.379 0.555 RESID 107 (H): CB 30.634 30.634 29.884 0.750 RESID 107 (H): H 8.030 8.030 7.577 0.453 RESID 108 (V): N 119.784 119.784 119.818 -0.034 RESID 108 (V): C 178.437 178.437 177.629 0.808 RESID 108 (V): CA 66.966 66.966 66.232 0.734 RESID 108 (V): CB 31.806 31.806 31.770 0.036 RESID 108 (V): H 8.322 8.322 8.155 0.167 RESID 109 (M): N 115.699 115.699 117.794 -2.095 RESID 109 (M): HA 4.343 4.343 4.089 0.254 RESID 109 (M): C 179.296 179.296 178.698 0.598 RESID 109 (M): CA 57.004 57.004 59.005 -2.001 RESID 109 (M): CB 29.462 29.462 31.740 -2.278 RESID 109 (M): H 8.397 8.397 8.479 -0.082 RESID 110 (T): N 116.362 116.362 115.804 0.558 RESID 110 (T): C 178.290 178.290 176.571 1.719 RESID 110 (T): CA 66.380 66.380 66.207 0.173 RESID 110 (T): CB 68.724 68.724 68.683 0.041 RESID 110 (T): H 8.296 8.296 8.025 0.271 RESID 111 (N): N 122.809 122.809 119.416 3.393 RESID 111 (N): HA 4.619 4.619 4.509 0.110 RESID 111 (N): C 176.698 176.698 177.296 -0.598 RESID 111 (N): CA 55.832 55.832 55.504 0.328 RESID 111 (N): CB 38.252 38.252 38.361 -0.109 RESID 111 (N): H 7.936 7.936 8.108 -0.172 RESID 112 (L): N 118.523 118.523 118.177 0.346 RESID 112 (L): HA 4.322 4.322 4.089 0.233 RESID 112 (L): C 177.205 177.205 177.981 -0.776 RESID 112 (L): CA 55.246 55.246 56.494 -1.248 RESID 112 (L): CB 42.354 42.354 42.500 -0.146 RESID 112 (L): H 7.815 7.815 8.126 -0.311 RESID 113 (G): N 107.203 107.203 104.006 3.197 RESID 113 (G): C 174.354 174.354 174.714 -0.360 RESID 113 (G): CA 45.284 45.284 44.521 0.763 RESID 113 (G): H 7.853 7.853 7.597 0.256 RESID 114 (E): N 120.199 120.199 121.323 -1.124 RESID 114 (E): HA 4.435 4.435 4.285 0.150 RESID 114 (E): C 175.359 175.359 175.934 -0.575 RESID 114 (E): CA 54.660 54.660 56.136 -1.476 RESID 114 (E): CB 30.634 30.634 30.458 0.176 RESID 114 (E): H 7.909 7.909 7.649 0.260 RESID 115 (K): N 124.425 124.425 122.010 2.415 RESID 115 (K): HA 4.372 4.372 4.488 -0.116 RESID 115 (K): C 175.464 175.464 175.582 -0.118 RESID 115 (K): CA 55.246 55.246 55.463 -0.217 RESID 115 (K): CB 31.806 31.806 32.315 -0.509 RESID 115 (K): H 8.642 8.642 8.502 0.140 RESID 116 (L): N 125.258 125.258 120.648 4.610 RESID 116 (L): HA 4.742 4.742 4.369 0.373 RESID 116 (L): C 178.351 178.351 177.674 0.677 RESID 116 (L): CA 54.074 54.074 55.016 -0.941 RESID 116 (L): CB 44.112 44.112 42.351 1.761 RESID 116 (L): H 8.102 8.102 7.896 0.206 RESID 117 (T): N 114.811 114.811 112.736 2.075 RESID 117 (T): HA 4.744 4.744 4.584 0.160 RESID 117 (T): C 175.522 175.522 174.983 0.539 RESID 117 (T): CA 60.520 60.520 60.434 0.085 RESID 117 (T): CB 71.068 71.068 71.417 -0.349 RESID 117 (T): H 9.297 9.297 8.365 0.932 RESID 118 (D): N 121.232 121.232 124.676 -3.444 RESID 118 (D): C 178.644 178.644 178.229 0.415 RESID 118 (D): CA 57.590 57.590 58.010 -0.420 RESID 118 (D): CB 39.424 39.424 40.412 -0.988 RESID 118 (D): H 8.967 8.967 8.981 -0.014 RESID 119 (E): N 119.357 119.357 118.670 0.687 RESID 119 (E): HA 4.051 4.051 4.041 0.010 RESID 119 (E): C 178.847 178.847 179.011 -0.164 RESID 119 (E): CA 59.934 59.934 59.184 0.749 RESID 119 (E): CB 28.876 28.876 29.216 -0.340 RESID 119 (E): H 8.679 8.679 8.668 0.011 RESID 120 (E): N 118.761 118.761 119.508 -0.747 RESID 120 (E): HA 4.003 4.003 4.038 -0.035 RESID 120 (E): C 179.996 179.996 178.769 1.227 RESID 120 (E): CA 59.348 59.348 59.202 0.146 RESID 120 (E): CB 30.048 30.048 29.533 0.515 RESID 120 (E): H 7.998 7.998 8.127 -0.129 RESID 121 (V): N 121.165 121.165 121.195 -0.030 RESID 121 (V): HA 3.439 3.439 3.490 -0.051 RESID 121 (V): C 177.489 177.489 177.421 0.068 RESID 121 (V): CA 66.966 66.966 67.349 -0.383 RESID 121 (V): CB 31.220 31.220 31.844 -0.624 RESID 121 (V): H 8.051 8.051 8.637 -0.586 RESID 122 (D): N 119.507 119.507 118.028 1.479 RESID 122 (D): HA 4.338 4.338 4.245 0.093 RESID 122 (D): C 179.226 179.226 178.646 0.580 RESID 122 (D): CA 57.590 57.590 57.370 0.220 RESID 122 (D): CB 40.596 40.596 40.657 -0.061 RESID 122 (D): H 8.092 8.092 7.843 0.249 RESID 123 (E): N 119.871 119.871 119.230 0.641 RESID 123 (E): HA 4.033 4.033 4.172 -0.139 RESID 123 (E): C 178.612 178.612 178.519 0.093 RESID 123 (E): CA 59.348 59.348 58.127 1.221 RESID 123 (E): CB 29.462 29.462 29.612 -0.150 RESID 123 (E): H 8.131 8.131 7.455 0.676 RESID 124 (M): N 119.395 119.395 120.805 -1.410 RESID 124 (M): CA 60.520 60.520 59.776 0.744 RESID 124 (M): CB 32.978 32.978 32.481 0.497 RESID 124 (M): H 7.781 7.781 8.224 -0.443 RESID 125 (I): HA 4.234 4.234 3.563 0.671 RESID 125 (I): C 177.530 177.530 177.217 0.313 RESID 125 (I): CA 63.450 63.450 64.726 -1.276 RESID 125 (I): CB 35.908 35.908 37.667 -1.759 RESID 126 (R): N 118.403 118.403 117.125 1.278 RESID 126 (R): HA 4.105 4.105 3.947 0.158 RESID 126 (R): C 178.928 178.928 179.522 -0.594 RESID 126 (R): CA 59.934 59.934 58.943 0.991 RESID 126 (R): CB 30.414 30.414 29.708 0.706 RESID 126 (R): H 8.555 8.555 7.555 1.000 RESID 127 (E): N 116.347 116.347 118.337 -1.990 RESID 127 (E): HA 4.039 4.039 4.142 -0.103 RESID 127 (E): C 176.941 176.941 177.247 -0.306 RESID 127 (E): CA 58.762 58.762 58.476 0.286 RESID 127 (E): CB 30.048 30.048 29.883 0.165 RESID 127 (E): H 7.990 7.990 7.819 0.171 RESID 128 (A): N 117.251 117.251 119.067 -1.816 RESID 128 (A): HA 4.456 4.456 4.362 0.094 RESID 128 (A): C 177.757 177.757 176.096 1.661 RESID 128 (A): CA 51.730 51.730 51.408 0.322 RESID 128 (A): CB 21.844 21.844 19.168 2.676 RESID 128 (A): H 7.126 7.126 7.359 -0.233 RESID 129 (D): N 117.909 117.909 119.278 -1.369 RESID 129 (D): HA 4.502 4.502 4.737 -0.235 RESID 129 (D): C 175.854 175.854 175.130 0.724 RESID 129 (D): CA 54.074 54.074 53.598 0.476 RESID 129 (D): CB 40.596 40.596 41.021 -0.425 RESID 129 (D): H 7.962 7.962 7.414 0.548 RESID 130 (I): N 127.900 127.900 124.302 3.598 RESID 130 (I): C 177.995 177.995 177.100 0.895 RESID 130 (I): CA 63.450 63.450 61.880 1.570 RESID 130 (I): CB 38.838 38.838 38.495 0.343 RESID 130 (I): H 8.261 8.261 8.267 -0.006 RESID 131 (D): N 116.678 116.678 118.663 -1.985 RESID 131 (D): HA 4.541 4.541 4.573 -0.032 RESID 131 (D): C 178.283 178.283 177.048 1.235 RESID 131 (D): CA 54.074 54.074 54.540 -0.466 RESID 131 (D): CB 40.010 40.010 41.569 -1.559 RESID 131 (D): H 8.372 8.372 8.105 0.267 RESID 132 (G): N 108.866 108.866 109.180 -0.314 RESID 132 (G): C 175.365 175.365 174.422 0.943 RESID 132 (G): CA 47.628 47.628 45.982 1.646 RESID 132 (G): H 7.679 7.679 8.699 -1.020 RESID 133 (D): N 120.968 120.968 117.992 2.976 RESID 133 (D): HA 4.493 4.493 4.634 -0.141 RESID 133 (D): C 177.582 177.582 176.942 0.640 RESID 133 (D): CA 53.488 53.488 53.647 -0.159 RESID 133 (D): CB 40.010 40.010 42.792 -2.782 RESID 133 (D): H 8.415 8.415 8.059 0.356 RESID 134 (G): N 112.821 112.821 108.986 3.835 RESID 134 (G): C 172.847 172.847 173.050 -0.203 RESID 134 (G): CA 45.870 45.870 45.062 0.807 RESID 134 (G): H 10.300 10.300 8.264 2.036 RESID 135 (Q): N 115.391 115.391 119.238 -3.847 RESID 135 (Q): HA 5.003 5.003 5.135 -0.132 RESID 135 (Q): C 175.019 175.019 175.110 -0.091 RESID 135 (Q): CA 52.902 52.902 53.565 -0.663 RESID 135 (Q): CB 32.978 32.978 30.518 2.460 RESID 135 (Q): H 8.022 8.022 7.938 0.084 RESID 136 (V): N 125.596 125.596 125.411 0.185 RESID 136 (V): HA 5.134 5.134 4.321 0.813 RESID 136 (V): C 175.912 175.912 175.955 -0.043 RESID 136 (V): CA 61.613 61.613 60.970 0.643 RESID 136 (V): CB 33.694 33.694 31.722 1.972 RESID 136 (V): H 9.176 9.176 8.068 1.108 RESID 137 (N): N 129.229 129.229 126.698 2.531 RESID 137 (N): HA 5.371 5.371 4.614 0.757 RESID 137 (N): C 174.805 174.805 176.431 -1.626 RESID 137 (N): CA 51.144 51.144 54.135 -2.991 RESID 137 (N): CB 38.252 38.252 39.034 -0.782 RESID 137 (N): H 9.576 9.576 8.261 1.315 RESID 138 (Y): N 118.597 118.597 118.618 -0.021 RESID 138 (Y): C 176.119 176.119 177.588 -1.469 RESID 138 (Y): CA 62.278 62.278 62.355 -0.077 RESID 138 (Y): CB 37.666 37.666 37.991 -0.325 RESID 138 (Y): H 8.268 8.268 8.728 -0.460 RESID 139 (E): N 118.441 118.441 119.820 -1.379 RESID 139 (E): HA 4.123 4.123 4.090 0.033 RESID 139 (E): C 179.189 179.189 178.930 0.259 RESID 139 (E): CA 59.934 59.934 59.983 -0.050 RESID 139 (E): CB 28.876 28.876 28.544 0.332 RESID 139 (E): H 8.087 8.087 9.033 -0.946 RESID 140 (E): N 120.992 120.992 117.522 3.470 RESID 140 (E): HA 3.914 3.914 4.087 -0.173 RESID 140 (E): C 179.328 179.328 178.296 1.032 RESID 140 (E): CA 58.762 58.762 59.075 -0.313 RESID 140 (E): CB 29.462 29.462 29.339 0.123 RESID 140 (E): H 7.761 7.761 8.804 -1.043 RESID 141 (F): N 123.798 123.798 118.140 5.658 RESID 141 (F): C 176.843 176.843 177.074 -0.231 RESID 141 (F): CA 61.692 61.692 60.488 1.204 RESID 141 (F): CB 39.917 39.917 40.006 -0.089 RESID 141 (F): H 8.529 8.529 7.423 1.106 RESID 142 (V): N 119.218 119.218 120.403 -1.185 RESID 142 (V): C 179.497 179.497 177.619 1.878 RESID 142 (V): CA 66.966 66.966 64.200 2.766 RESID 142 (V): CB 31.220 31.220 31.313 -0.093 RESID 142 (V): H 8.672 8.672 8.892 -0.220 RESID 143 (Q): N 118.362 118.362 120.886 -2.524 RESID 143 (Q): HA 3.845 3.845 3.952 -0.107 RESID 143 (Q): C 177.881 177.881 178.403 -0.522 RESID 143 (Q): CA 58.762 58.762 59.483 -0.720 RESID 143 (Q): CB 27.704 27.704 28.643 -0.939 RESID 143 (Q): H 7.550 7.550 8.542 -0.992 RESID 144 (M): N 116.720 116.720 116.501 0.219 RESID 144 (M): C 177.803 177.803 177.913 -0.110 RESID 144 (M): CA 56.418 56.418 58.338 -1.920 RESID 144 (M): CB 31.806 31.806 32.619 -0.813 RESID 144 (M): H 7.300 7.300 7.313 -0.013 RESID 145 (M): N 116.116 116.116 115.662 0.454 RESID 145 (M): HA 4.115 4.115 4.140 -0.025 RESID 145 (M): C 177.203 177.203 178.434 -1.231 RESID 145 (M): CA 56.418 56.418 57.918 -1.500 RESID 145 (M): CB 31.806 31.806 32.430 -0.624 RESID 145 (M): H 7.732 7.732 7.907 -0.175 RESID 146 (T): N 108.868 108.868 113.688 -4.820 RESID 146 (T): HA 4.288 4.288 4.232 0.056 RESID 146 (T): C 174.154 174.154 174.708 -0.554 RESID 146 (T): CA 61.692 61.692 63.988 -2.296 RESID 146 (T): CB 69.896 69.896 69.217 0.679 RESID 146 (T): H 7.649 7.649 8.065 -0.416 RESID 147 (A): N 126.934 126.934 124.347 2.587 RESID 147 (A): HA 4.287 4.287 4.401 -0.114 RESID 147 (A): C 176.686 176.686 175.236 1.450 RESID 147 (A): CA 52.902 52.902 51.902 1.000 RESID 147 (A): CB 18.914 18.914 20.290 -1.376 RESID 147 (A): H 7.546 7.546 7.578 -0.032 N HA C CA CB H RESID 80 (D): -3.543 ----- -0.390 -0.710 -0.085 -0.393 RESID 81 (S): 2.307 0.070 -0.468 -1.794 1.356 0.085 RESID 82 (E): -0.866 0.194 -0.525 -0.054 17.176 -0.330 RESID 83 (E): 0.953 ----- ----- 0.322 0.001 0.095 RESID 84 (E): ----- 0.033 -0.032 0.142 0.526 ----- RESID 85 (I): 3.366 0.169 -0.463 -0.088 -0.687 0.304 RESID 86 (R): 1.237 0.118 0.461 0.198 -0.445 0.924 RESID 87 (E): 1.020 -0.158 1.446 1.336 0.244 0.240 RESID 88 (A): -1.913 0.096 -2.455 0.239 -0.484 -0.262 RESID 89 (F): 0.679 0.820 -0.522 0.048 0.929 0.681 RESID 90 (R): -2.025 -0.165 -0.769 0.717 1.083 0.070 RESID 91 (V): 2.212 ----- -0.897 0.536 -0.002 -0.294 RESID 92 (F): -3.095 0.466 -1.449 -0.741 2.501 -0.332 RESID 93 (D): -2.929 -0.138 0.408 -1.650 0.033 -0.751 RESID 94 (K): 4.783 -0.087 0.932 -0.495 -0.154 -0.663 RESID 95 (D): -2.250 0.014 1.302 -0.652 -0.552 0.279 RESID 96 (G): 2.304 ----- -0.204 0.812 ----- 0.139 RESID 97 (N): 2.363 0.005 -0.518 -0.014 -0.500 0.027 RESID 98 (G): 5.237 ----- 0.071 -1.146 ----- 2.011 RESID 99 (Y): 0.755 ----- 1.134 0.001 1.185 0.461 RESID 100 (I): 7.576 ----- 0.170 1.543 0.789 1.655 RESID 101 (S): 2.132 0.119 -0.229 -0.517 0.747 1.091 RESID 102 (A): -2.822 -0.184 0.482 0.751 -0.933 0.417 RESID 103 (A): -1.227 0.015 1.700 0.258 -0.129 0.348 RESID 104 (E): 2.131 -0.124 0.081 0.062 -0.626 -0.168 RESID 105 (L): 1.546 -0.163 -0.668 0.246 0.401 1.148 RESID 106 (R): -0.740 0.126 -0.972 0.590 1.206 1.096 RESID 107 (H): 0.467 ----- -0.183 0.555 0.750 0.453 RESID 108 (V): -0.034 ----- 0.808 0.734 0.036 0.167 RESID 109 (M): -2.095 0.254 0.598 -2.001 -2.278 -0.082 RESID 110 (T): 0.558 ----- 1.719 0.173 0.041 0.271 RESID 111 (N): 3.393 0.110 -0.598 0.328 -0.109 -0.172 RESID 112 (L): 0.346 0.233 -0.776 -1.248 -0.146 -0.311 RESID 113 (G): 3.197 ----- -0.360 0.763 ----- 0.256 RESID 114 (E): -1.124 0.150 -0.575 -1.476 0.176 0.260 RESID 115 (K): 2.415 -0.116 -0.118 -0.217 -0.509 0.140 RESID 116 (L): 4.610 0.373 0.677 -0.941 1.761 0.206 RESID 117 (T): 2.075 0.160 0.539 0.085 -0.349 0.932 RESID 118 (D): -3.444 ----- 0.415 -0.420 -0.988 -0.014 RESID 119 (E): 0.687 0.010 -0.164 0.749 -0.340 0.011 RESID 120 (E): -0.747 -0.035 1.227 0.146 0.515 -0.129 RESID 121 (V): -0.030 -0.051 0.068 -0.383 -0.624 -0.586 RESID 122 (D): 1.479 0.093 0.580 0.220 -0.061 0.249 RESID 123 (E): 0.641 -0.139 0.093 1.221 -0.150 0.676 RESID 124 (M): -1.410 ----- ----- 0.744 0.497 -0.443 RESID 125 (I): ----- 0.671 0.313 -1.276 -1.759 ----- RESID 126 (R): 1.278 0.158 -0.594 0.991 0.706 1.000 RESID 127 (E): -1.990 -0.103 -0.306 0.286 0.165 0.171 RESID 128 (A): -1.816 0.094 1.661 0.322 2.676 -0.233 RESID 129 (D): -1.369 -0.235 0.724 0.476 -0.425 0.548 RESID 130 (I): 3.598 ----- 0.895 1.570 0.343 -0.006 RESID 131 (D): -1.985 -0.032 1.235 -0.466 -1.559 0.267 RESID 132 (G): -0.314 ----- 0.943 1.646 ----- -1.020 RESID 133 (D): 2.976 -0.141 0.640 -0.159 -2.782 0.356 RESID 134 (G): 3.835 ----- -0.203 0.807 ----- 2.036 RESID 135 (Q): -3.847 -0.132 -0.091 -0.663 2.460 0.084 RESID 136 (V): 0.185 0.813 -0.043 0.643 1.972 1.108 RESID 137 (N): 2.531 0.757 -1.626 -2.991 -0.782 1.315 RESID 138 (Y): -0.021 ----- -1.469 -0.077 -0.325 -0.460 RESID 139 (E): -1.379 0.033 0.259 -0.050 0.332 -0.946 RESID 140 (E): 3.470 -0.173 1.032 -0.313 0.123 -1.043 RESID 141 (F): 5.658 ----- -0.231 1.204 -0.089 1.106 RESID 142 (V): -1.185 ----- 1.878 2.766 -0.093 -0.220 RESID 143 (Q): -2.524 -0.107 -0.522 -0.720 -0.939 -0.992 RESID 144 (M): 0.219 ----- -0.110 -1.920 -0.813 -0.013 RESID 145 (M): 0.454 -0.025 -1.231 -1.500 -0.624 -0.175 RESID 146 (T): -4.820 0.056 -0.554 -2.296 0.679 -0.416 RESID 147 (A): 2.587 -0.114 1.450 1.000 -1.376 -0.032 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 67 Average Difference: -0.474 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 58 Average Difference: -0.104 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 67 Average Difference: -0.086 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 69 Average Difference: 0.018 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 2.375 ppm Count: 64 Average Difference: -0.292 +/- 2.376 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 67 Average Difference: -0.189 +/- 0.662 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 114.701 -0.414 RESID 79 (T): HA 4.281 4.281 4.389 -0.108 RESID 79 (T): C 174.598 174.598 175.543 -0.945 RESID 79 (T): CA 62.278 62.278 61.937 0.341 RESID 79 (T): CB 69.310 69.310 69.668 -0.358 RESID 79 (T): H 8.299 8.299 7.978 0.321 RESID 80 (D): N 122.311 122.311 126.189 -3.878 RESID 80 (D): C 176.788 176.788 177.786 -0.998 RESID 80 (D): CA 54.660 54.660 55.714 -1.054 RESID 80 (D): CB 41.182 41.182 41.143 0.039 RESID 80 (D): H 8.447 8.447 8.792 -0.345 RESID 81 (S): N 116.934 116.934 114.940 1.994 RESID 81 (S): HA 4.022 4.022 3.969 0.053 RESID 81 (S): C 175.337 175.337 175.869 -0.532 RESID 81 (S): CA 58.762 58.762 60.374 -1.612 RESID 81 (S): CB 64.036 64.036 62.596 1.440 RESID 81 (S): H 8.351 8.351 8.286 0.065 RESID 82 (E): N 123.423 123.423 120.210 3.213 RESID 82 (E): HA 4.112 4.112 3.864 0.248 RESID 82 (E): C 178.067 178.067 177.994 0.073 RESID 82 (E): CA 59.348 59.348 59.972 -0.624 RESID 82 (E): CB 46.749 46.749 29.672 17.077 RESID 82 (E): H 8.588 8.588 8.659 -0.071 RESID 83 (E): N 118.987 118.987 117.435 1.552 RESID 83 (E): CA 59.348 59.348 59.374 -0.026 RESID 83 (E): CB 29.462 29.462 28.858 0.604 RESID 83 (E): H 8.412 8.412 8.687 -0.275 RESID 84 (E): HA 4.116 4.116 4.122 -0.006 RESID 84 (E): C 178.969 178.969 179.169 -0.200 RESID 84 (E): CA 59.348 59.348 59.080 0.268 RESID 84 (E): CB 29.462 29.462 28.858 0.604 RESID 85 (I): N 121.839 121.839 119.343 2.496 RESID 85 (I): HA 3.917 3.917 3.661 0.256 RESID 85 (I): C 178.283 178.283 178.212 0.071 RESID 85 (I): CA 65.208 65.208 65.493 -0.285 RESID 85 (I): CB 37.080 37.080 37.864 -0.784 RESID 85 (I): H 8.001 8.001 7.849 0.152 RESID 86 (R): N 121.328 121.328 119.185 2.143 RESID 86 (R): HA 4.260 4.260 4.133 0.127 RESID 86 (R): C 179.291 179.291 179.036 0.255 RESID 86 (R): CA 59.934 59.934 59.259 0.675 RESID 86 (R): CB 29.462 29.462 29.665 -0.203 RESID 86 (R): H 8.544 8.544 7.841 0.703 RESID 87 (E): N 118.332 118.332 117.548 0.784 RESID 87 (E): HA 4.116 4.116 4.256 -0.140 RESID 87 (E): C 179.498 179.498 178.513 0.985 RESID 87 (E): CA 59.348 59.348 58.435 0.913 RESID 87 (E): CB 29.462 29.462 29.125 0.337 RESID 87 (E): H 8.225 8.225 8.513 -0.288 RESID 88 (A): N 121.839 121.839 123.593 -1.754 RESID 88 (A): HA 4.243 4.243 4.286 -0.043 RESID 88 (A): C 176.715 176.715 178.927 -2.212 RESID 88 (A): CA 55.246 55.246 55.017 0.229 RESID 88 (A): CB 18.136 18.136 18.613 -0.477 RESID 88 (A): H 8.001 8.001 8.126 -0.125 RESID 89 (F): N 118.794 118.794 118.792 0.002 RESID 89 (F): HA 4.934 4.934 3.924 1.010 RESID 89 (F): C 177.370 177.370 178.239 -0.869 RESID 89 (F): CA 62.278 62.278 62.807 -0.529 RESID 89 (F): CB 39.424 39.424 38.459 0.965 RESID 89 (F): H 8.630 8.630 8.030 0.600 RESID 90 (R): N 115.837 115.837 116.914 -1.077 RESID 90 (R): HA 3.862 3.862 4.118 -0.256 RESID 90 (R): C 177.590 177.590 178.139 -0.549 RESID 90 (R): CA 58.762 58.762 58.057 0.705 RESID 90 (R): CB 30.048 30.048 29.375 0.673 RESID 90 (R): H 7.891 7.891 7.715 0.176 RESID 91 (V): N 118.382 118.382 118.754 -0.372 RESID 91 (V): C 176.343 176.343 178.007 -1.664 RESID 91 (V): CA 65.794 65.794 65.948 -0.154 RESID 91 (V): CB 31.220 31.220 32.069 -0.849 RESID 91 (V): H 7.407 7.407 7.321 0.086 RESID 92 (F): N 114.257 114.257 117.112 -2.855 RESID 92 (F): HA 4.661 4.661 4.195 0.466 RESID 92 (F): C 176.378 176.378 176.930 -0.552 RESID 92 (F): CA 59.934 59.934 60.089 -0.155 RESID 92 (F): CB 41.182 41.182 39.005 2.177 RESID 92 (F): H 6.892 6.892 8.715 -1.823 RESID 93 (D): N 116.288 116.288 119.140 -2.852 RESID 93 (D): HA 4.617 4.617 4.778 -0.161 RESID 93 (D): C 177.695 177.695 177.657 0.038 RESID 93 (D): CA 51.730 51.730 54.420 -2.690 RESID 93 (D): CB 38.838 38.838 39.528 -0.689 RESID 93 (D): H 7.847 7.847 8.459 -0.612 RESID 94 (K): N 125.440 125.440 123.391 2.049 RESID 94 (K): HA 3.889 3.889 3.968 -0.079 RESID 94 (K): C 178.290 178.290 177.094 1.196 RESID 94 (K): CA 58.762 58.762 58.241 0.521 RESID 94 (K): CB 32.392 32.392 32.478 -0.086 RESID 94 (K): H 7.662 7.662 8.487 -0.825 RESID 95 (D): N 114.292 114.292 116.286 -1.994 RESID 95 (D): HA 4.567 4.567 4.494 0.073 RESID 95 (D): C 177.826 177.826 176.263 1.563 RESID 95 (D): CA 52.902 52.902 54.048 -1.146 RESID 95 (D): CB 39.424 39.424 39.609 -0.185 RESID 95 (D): H 8.336 8.336 8.202 0.134 RESID 96 (G): N 109.374 109.374 107.487 1.887 RESID 96 (G): C 175.145 175.145 175.307 -0.162 RESID 96 (G): CA 47.042 47.042 46.339 0.703 RESID 96 (G): H 7.797 7.797 7.466 0.331 RESID 97 (N): N 119.964 119.964 117.849 2.115 RESID 97 (N): HA 4.670 4.670 4.728 -0.058 RESID 97 (N): C 176.120 176.120 176.854 -0.734 RESID 97 (N): CA 52.316 52.316 52.037 0.279 RESID 97 (N): CB 38.252 38.252 38.127 0.125 RESID 97 (N): H 8.430 8.430 8.483 -0.053 RESID 98 (G): N 112.726 112.726 105.840 6.886 RESID 98 (G): C 172.751 172.751 173.336 -0.585 RESID 98 (G): CA 44.698 44.698 46.314 -1.616 RESID 98 (G): H 10.638 10.638 7.977 2.661 RESID 99 (Y): N 116.415 116.415 115.417 0.998 RESID 99 (Y): C 174.795 174.795 173.451 1.344 RESID 99 (Y): CA 56.418 56.418 57.234 -0.816 RESID 99 (Y): CB 42.940 42.940 42.194 0.746 RESID 99 (Y): H 7.708 7.708 8.483 -0.775 RESID 100 (I): N 127.488 127.488 120.029 7.459 RESID 100 (I): C 175.543 175.543 175.331 0.212 RESID 100 (I): CA 61.106 61.106 59.007 2.099 RESID 100 (I): CB 39.424 39.424 37.189 2.235 RESID 100 (I): H 10.197 10.197 8.808 1.389 RESID 101 (S): N 123.860 123.860 121.971 1.889 RESID 101 (S): HA 4.973 4.973 5.154 -0.181 RESID 101 (S): C 175.300 175.300 175.320 -0.020 RESID 101 (S): CA 55.832 55.832 57.234 -1.402 RESID 101 (S): CB 66.966 66.966 65.961 1.005 RESID 101 (S): H 8.998 8.998 8.341 0.657 RESID 102 (A): N 123.328 123.328 124.853 -1.525 RESID 102 (A): HA 3.938 3.938 4.033 -0.095 RESID 102 (A): C 179.324 179.324 178.784 0.540 RESID 102 (A): CA 55.832 55.832 55.465 0.367 RESID 102 (A): CB 17.742 17.742 18.503 -0.761 RESID 102 (A): H 9.377 9.377 8.981 0.396 RESID 103 (A): N 118.536 118.536 121.459 -2.923 RESID 103 (A): HA 4.054 4.054 3.891 0.163 RESID 103 (A): C 181.535 181.535 179.352 2.183 RESID 103 (A): CA 55.246 55.246 55.206 0.040 RESID 103 (A): CB 18.328 18.328 18.123 0.205 RESID 103 (A): H 8.317 8.317 8.475 -0.158 RESID 104 (E): N 120.419 120.419 118.903 1.516 RESID 104 (E): HA 4.033 4.033 3.925 0.108 RESID 104 (E): C 178.950 178.950 179.207 -0.257 RESID 104 (E): CA 59.348 59.348 59.461 -0.113 RESID 104 (E): CB 28.876 28.876 28.843 0.033 RESID 104 (E): H 7.977 7.977 8.662 -0.685 RESID 105 (L): N 120.658 120.658 117.512 3.146 RESID 105 (L): HA 4.178 4.178 4.034 0.144 RESID 105 (L): C 178.402 178.402 178.909 -0.507 RESID 105 (L): CA 58.176 58.176 57.948 0.228 RESID 105 (L): CB 41.768 41.768 41.299 0.469 RESID 105 (L): H 8.500 8.500 7.555 0.945 RESID 106 (R): N 117.807 117.807 116.637 1.170 RESID 106 (R): HA 4.042 4.042 4.146 -0.104 RESID 106 (R): C 177.506 177.506 177.972 -0.466 RESID 106 (R): CA 59.934 59.934 58.031 1.903 RESID 106 (R): CB 30.634 30.634 29.828 0.806 RESID 106 (R): H 8.727 8.727 8.033 0.694 RESID 107 (H): N 119.849 119.849 120.378 -0.529 RESID 107 (H): C 177.862 177.862 177.364 0.498 RESID 107 (H): CA 59.934 59.934 59.923 0.011 RESID 107 (H): CB 30.634 30.634 30.670 -0.036 RESID 107 (H): H 8.030 8.030 8.435 -0.405 RESID 108 (V): N 119.784 119.784 120.334 -0.550 RESID 108 (V): C 178.437 178.437 177.563 0.874 RESID 108 (V): CA 66.966 66.966 65.969 0.997 RESID 108 (V): CB 31.806 31.806 31.869 -0.063 RESID 108 (V): H 8.322 8.322 8.638 -0.316 RESID 109 (M): N 115.699 115.699 116.238 -0.539 RESID 109 (M): HA 4.343 4.343 4.054 0.289 RESID 109 (M): C 179.296 179.296 178.203 1.093 RESID 109 (M): CA 57.004 57.004 58.225 -1.221 RESID 109 (M): CB 29.462 29.462 31.024 -1.562 RESID 109 (M): H 8.397 8.397 7.642 0.755 RESID 110 (T): N 116.362 116.362 115.337 1.025 RESID 110 (T): C 178.290 178.290 176.632 1.658 RESID 110 (T): CA 66.380 66.380 66.162 0.218 RESID 110 (T): CB 68.724 68.724 68.659 0.065 RESID 110 (T): H 8.296 8.296 7.302 0.994 RESID 111 (N): N 122.809 122.809 120.327 2.482 RESID 111 (N): HA 4.619 4.619 4.490 0.129 RESID 111 (N): C 176.698 176.698 177.201 -0.503 RESID 111 (N): CA 55.832 55.832 55.580 0.252 RESID 111 (N): CB 38.252 38.252 38.468 -0.216 RESID 111 (N): H 7.936 7.936 8.053 -0.117 RESID 112 (L): N 118.523 118.523 118.312 0.211 RESID 112 (L): HA 4.322 4.322 4.101 0.221 RESID 112 (L): C 177.205 177.205 178.002 -0.797 RESID 112 (L): CA 55.246 55.246 56.630 -1.384 RESID 112 (L): CB 42.354 42.354 42.472 -0.118 RESID 112 (L): H 7.815 7.815 8.399 -0.584 RESID 113 (G): N 107.203 107.203 104.415 2.788 RESID 113 (G): C 174.354 174.354 173.619 0.735 RESID 113 (G): CA 45.284 45.284 44.325 0.959 RESID 113 (G): H 7.853 7.853 7.446 0.407 RESID 114 (E): N 120.199 120.199 120.797 -0.598 RESID 114 (E): HA 4.435 4.435 4.593 -0.158 RESID 114 (E): C 175.359 175.359 175.451 -0.092 RESID 114 (E): CA 54.660 54.660 54.918 -0.258 RESID 114 (E): CB 30.634 30.634 32.957 -2.323 RESID 114 (E): H 7.909 7.909 8.465 -0.556 RESID 115 (K): N 124.425 124.425 123.547 0.878 RESID 115 (K): HA 4.372 4.372 4.326 0.046 RESID 115 (K): C 175.464 175.464 175.947 -0.483 RESID 115 (K): CA 55.246 55.246 55.527 -0.281 RESID 115 (K): CB 31.806 31.806 31.831 -0.025 RESID 115 (K): H 8.642 8.642 8.524 0.118 RESID 116 (L): N 125.258 125.258 126.170 -0.912 RESID 116 (L): HA 4.742 4.742 4.390 0.352 RESID 116 (L): C 178.351 178.351 177.114 1.237 RESID 116 (L): CA 54.074 54.074 54.931 -0.857 RESID 116 (L): CB 44.112 44.112 42.636 1.476 RESID 116 (L): H 8.102 8.102 8.014 0.088 RESID 117 (T): N 114.811 114.811 110.014 4.797 RESID 117 (T): HA 4.744 4.744 4.529 0.215 RESID 117 (T): C 175.522 175.522 175.161 0.361 RESID 117 (T): CA 60.520 60.520 60.747 -0.227 RESID 117 (T): CB 71.068 71.068 71.609 -0.541 RESID 117 (T): H 9.297 9.297 8.498 0.799 RESID 118 (D): N 121.232 121.232 125.833 -4.601 RESID 118 (D): C 178.644 178.644 178.125 0.519 RESID 118 (D): CA 57.590 57.590 57.300 0.290 RESID 118 (D): CB 39.424 39.424 40.578 -1.154 RESID 118 (D): H 8.967 8.967 9.020 -0.053 RESID 119 (E): N 119.357 119.357 119.456 -0.099 RESID 119 (E): HA 4.051 4.051 4.082 -0.031 RESID 119 (E): C 178.847 178.847 178.877 -0.030 RESID 119 (E): CA 59.934 59.934 59.270 0.664 RESID 119 (E): CB 28.876 28.876 29.445 -0.569 RESID 119 (E): H 8.679 8.679 8.626 0.053 RESID 120 (E): N 118.761 118.761 120.524 -1.763 RESID 120 (E): HA 4.003 4.003 4.095 -0.092 RESID 120 (E): C 179.996 179.996 178.853 1.143 RESID 120 (E): CA 59.348 59.348 59.019 0.329 RESID 120 (E): CB 30.048 30.048 29.970 0.078 RESID 120 (E): H 7.998 7.998 7.898 0.100 RESID 121 (V): N 121.165 121.165 120.899 0.266 RESID 121 (V): HA 3.439 3.439 3.682 -0.243 RESID 121 (V): C 177.489 177.489 177.697 -0.208 RESID 121 (V): CA 66.966 66.966 67.471 -0.505 RESID 121 (V): CB 31.220 31.220 31.283 -0.063 RESID 121 (V): H 8.051 8.051 8.167 -0.116 RESID 122 (D): N 119.507 119.507 118.682 0.825 RESID 122 (D): HA 4.338 4.338 4.295 0.043 RESID 122 (D): C 179.226 179.226 178.879 0.347 RESID 122 (D): CA 57.590 57.590 57.490 0.100 RESID 122 (D): CB 40.596 40.596 40.733 -0.137 RESID 122 (D): H 8.092 8.092 8.009 0.083 RESID 123 (E): N 119.871 119.871 119.452 0.419 RESID 123 (E): HA 4.033 4.033 4.141 -0.108 RESID 123 (E): C 178.612 178.612 178.547 0.065 RESID 123 (E): CA 59.348 59.348 58.558 0.790 RESID 123 (E): CB 29.462 29.462 29.835 -0.373 RESID 123 (E): H 8.131 8.131 7.449 0.682 RESID 124 (M): N 119.395 119.395 120.636 -1.241 RESID 124 (M): CA 60.520 60.520 59.812 0.708 RESID 124 (M): CB 32.978 32.978 32.746 0.232 RESID 124 (M): H 7.781 7.781 8.435 -0.654 RESID 125 (I): HA 4.234 4.234 3.701 0.533 RESID 125 (I): C 177.530 177.530 177.912 -0.382 RESID 125 (I): CA 63.450 63.450 65.150 -1.700 RESID 125 (I): CB 35.908 35.908 37.617 -1.709 RESID 126 (R): N 118.403 118.403 119.362 -0.959 RESID 126 (R): HA 4.105 4.105 3.955 0.150 RESID 126 (R): C 178.928 178.928 178.136 0.792 RESID 126 (R): CA 59.934 59.934 59.054 0.880 RESID 126 (R): CB 30.414 30.414 29.687 0.727 RESID 126 (R): H 8.555 8.555 7.669 0.886 RESID 127 (E): N 116.347 116.347 117.092 -0.745 RESID 127 (E): HA 4.039 4.039 4.196 -0.157 RESID 127 (E): C 176.941 176.941 177.786 -0.845 RESID 127 (E): CA 58.762 58.762 58.500 0.262 RESID 127 (E): CB 30.048 30.048 30.190 -0.142 RESID 127 (E): H 7.990 7.990 7.810 0.180 RESID 128 (A): N 117.251 117.251 121.100 -3.849 RESID 128 (A): HA 4.456 4.456 4.116 0.340 RESID 128 (A): C 177.757 177.757 177.795 -0.038 RESID 128 (A): CA 51.730 51.730 53.770 -2.040 RESID 128 (A): CB 21.844 21.844 19.271 2.573 RESID 128 (A): H 7.126 7.126 7.564 -0.438 RESID 129 (D): N 117.909 117.909 117.892 0.017 RESID 129 (D): HA 4.502 4.502 4.652 -0.150 RESID 129 (D): C 175.854 175.854 176.341 -0.487 RESID 129 (D): CA 54.074 54.074 55.441 -1.367 RESID 129 (D): CB 40.596 40.596 41.635 -1.039 RESID 129 (D): H 7.962 7.962 8.381 -0.419 RESID 130 (I): N 127.900 127.900 123.259 4.641 RESID 130 (I): C 177.995 177.995 176.838 1.157 RESID 130 (I): CA 63.450 63.450 61.232 2.218 RESID 130 (I): CB 38.838 38.838 38.294 0.544 RESID 130 (I): H 8.261 8.261 8.302 -0.041 RESID 131 (D): N 116.678 116.678 117.961 -1.283 RESID 131 (D): HA 4.541 4.541 4.816 -0.275 RESID 131 (D): C 178.283 178.283 177.065 1.218 RESID 131 (D): CA 54.074 54.074 54.006 0.068 RESID 131 (D): CB 40.010 40.010 41.748 -1.738 RESID 131 (D): H 8.372 8.372 8.480 -0.108 RESID 132 (G): N 108.866 108.866 109.947 -1.081 RESID 132 (G): C 175.365 175.365 174.365 1.000 RESID 132 (G): CA 47.628 47.628 46.002 1.626 RESID 132 (G): H 7.679 7.679 8.683 -1.004 RESID 133 (D): N 120.968 120.968 119.160 1.808 RESID 133 (D): HA 4.493 4.493 4.650 -0.157 RESID 133 (D): C 177.582 177.582 177.586 -0.004 RESID 133 (D): CA 53.488 53.488 52.736 0.752 RESID 133 (D): CB 40.010 40.010 40.540 -0.530 RESID 133 (D): H 8.415 8.415 7.964 0.451 RESID 134 (G): N 112.821 112.821 108.133 4.688 RESID 134 (G): C 172.847 172.847 173.338 -0.491 RESID 134 (G): CA 45.870 45.870 46.115 -0.245 RESID 134 (G): H 10.300 10.300 8.399 1.901 RESID 135 (Q): N 115.391 115.391 117.915 -2.524 RESID 135 (Q): HA 5.003 5.003 5.293 -0.290 RESID 135 (Q): C 175.019 175.019 174.470 0.549 RESID 135 (Q): CA 52.902 52.902 54.678 -1.776 RESID 135 (Q): CB 32.978 32.978 33.062 -0.084 RESID 135 (Q): H 8.022 8.022 7.344 0.678 RESID 136 (V): N 125.596 125.596 119.867 5.729 RESID 136 (V): HA 5.134 5.134 5.014 0.120 RESID 136 (V): C 175.912 175.912 175.180 0.732 RESID 136 (V): CA 61.613 61.613 59.425 2.188 RESID 136 (V): CB 33.694 33.694 35.050 -1.357 RESID 136 (V): H 9.176 9.176 8.293 0.883 RESID 137 (N): N 129.229 129.229 124.433 4.796 RESID 137 (N): HA 5.371 5.371 4.782 0.589 RESID 137 (N): C 174.805 174.805 176.202 -1.397 RESID 137 (N): CA 51.144 51.144 53.005 -1.861 RESID 137 (N): CB 38.252 38.252 38.510 -0.258 RESID 137 (N): H 9.576 9.576 8.429 1.147 RESID 138 (Y): N 118.597 118.597 119.048 -0.451 RESID 138 (Y): C 176.119 176.119 178.067 -1.948 RESID 138 (Y): CA 62.278 62.278 62.028 0.250 RESID 138 (Y): CB 37.666 37.666 38.267 -0.601 RESID 138 (Y): H 8.268 8.268 8.888 -0.620 RESID 139 (E): N 118.441 118.441 119.534 -1.093 RESID 139 (E): HA 4.123 4.123 4.144 -0.021 RESID 139 (E): C 179.189 179.189 179.204 -0.015 RESID 139 (E): CA 59.934 59.934 60.157 -0.223 RESID 139 (E): CB 28.876 28.876 29.282 -0.406 RESID 139 (E): H 8.087 8.087 9.042 -0.955 RESID 140 (E): N 120.992 120.992 119.610 1.382 RESID 140 (E): HA 3.914 3.914 4.070 -0.156 RESID 140 (E): C 179.328 179.328 178.922 0.406 RESID 140 (E): CA 58.762 58.762 59.254 -0.492 RESID 140 (E): CB 29.462 29.462 29.424 0.038 RESID 140 (E): H 7.761 7.761 9.179 -1.418 RESID 141 (F): N 123.798 123.798 119.710 4.088 RESID 141 (F): C 176.843 176.843 176.907 -0.064 RESID 141 (F): CA 61.692 61.692 60.752 0.940 RESID 141 (F): CB 39.917 39.917 39.331 0.586 RESID 141 (F): H 8.529 8.529 7.581 0.948 RESID 142 (V): N 119.218 119.218 120.361 -1.143 RESID 142 (V): C 179.497 179.497 178.180 1.317 RESID 142 (V): CA 66.966 66.966 66.355 0.612 RESID 142 (V): CB 31.220 31.220 31.285 -0.065 RESID 142 (V): H 8.672 8.672 8.443 0.229 RESID 143 (Q): N 118.362 118.362 118.016 0.346 RESID 143 (Q): HA 3.845 3.845 3.896 -0.051 RESID 143 (Q): C 177.881 177.881 177.498 0.383 RESID 143 (Q): CA 58.762 58.762 58.671 0.091 RESID 143 (Q): CB 27.704 27.704 28.816 -1.112 RESID 143 (Q): H 7.550 7.550 8.225 -0.675 RESID 144 (M): N 116.720 116.720 117.650 -0.930 RESID 144 (M): C 177.803 177.803 176.904 0.899 RESID 144 (M): CA 56.418 56.418 56.718 -0.300 RESID 144 (M): CB 31.806 31.806 32.861 -1.055 RESID 144 (M): H 7.300 7.300 7.429 -0.129 RESID 145 (M): N 116.116 116.116 116.832 -0.716 RESID 145 (M): HA 4.115 4.115 3.956 0.159 RESID 145 (M): C 177.203 177.203 176.500 0.703 RESID 145 (M): CA 56.418 56.418 55.805 0.613 RESID 145 (M): CB 31.806 31.806 32.441 -0.635 RESID 145 (M): H 7.732 7.732 7.663 0.069 RESID 146 (T): N 108.868 108.868 117.232 -8.364 RESID 146 (T): HA 4.288 4.288 4.197 0.091 RESID 146 (T): C 174.154 174.154 174.817 -0.663 RESID 146 (T): CA 61.692 61.692 62.852 -1.160 RESID 146 (T): CB 69.896 69.896 69.123 0.773 RESID 146 (T): H 7.649 7.649 8.195 -0.546 RESID 147 (A): N 126.934 126.934 124.307 2.627 RESID 147 (A): HA 4.287 4.287 4.339 -0.052 RESID 147 (A): C 176.686 176.686 177.513 -0.827 RESID 147 (A): CA 52.902 52.902 51.320 1.582 RESID 147 (A): CB 18.914 18.914 19.220 -0.306 RESID 147 (A): H 7.546 7.546 7.603 -0.057 N HA C CA CB H RESID 80 (D): -3.878 ----- -0.998 -1.054 0.039 -0.345 RESID 81 (S): 1.994 0.053 -0.532 -1.612 1.440 0.065 RESID 82 (E): 3.213 0.248 0.073 -0.624 17.077 -0.071 RESID 83 (E): 1.552 ----- ----- -0.026 0.604 -0.275 RESID 84 (E): ----- -0.006 -0.200 0.268 0.604 ----- RESID 85 (I): 2.496 0.256 0.071 -0.285 -0.784 0.152 RESID 86 (R): 2.143 0.127 0.255 0.675 -0.203 0.703 RESID 87 (E): 0.784 -0.140 0.985 0.913 0.337 -0.288 RESID 88 (A): -1.754 -0.043 -2.212 0.229 -0.477 -0.125 RESID 89 (F): 0.002 1.010 -0.869 -0.529 0.965 0.600 RESID 90 (R): -1.077 -0.256 -0.549 0.705 0.673 0.176 RESID 91 (V): -0.372 ----- -1.664 -0.154 -0.849 0.086 RESID 92 (F): -2.855 0.466 -0.552 -0.155 2.177 -1.823 RESID 93 (D): -2.852 -0.161 0.038 -2.690 -0.689 -0.612 RESID 94 (K): 2.049 -0.079 1.196 0.521 -0.086 -0.825 RESID 95 (D): -1.994 0.073 1.563 -1.146 -0.185 0.134 RESID 96 (G): 1.887 ----- -0.162 0.703 ----- 0.331 RESID 97 (N): 2.115 -0.058 -0.734 0.279 0.125 -0.053 RESID 98 (G): 6.886 ----- -0.585 -1.616 ----- 2.661 RESID 99 (Y): 0.998 ----- 1.344 -0.816 0.746 -0.775 RESID 100 (I): 7.459 ----- 0.212 2.099 2.235 1.389 RESID 101 (S): 1.889 -0.181 -0.020 -1.402 1.005 0.657 RESID 102 (A): -1.525 -0.095 0.540 0.367 -0.761 0.396 RESID 103 (A): -2.923 0.163 2.183 0.040 0.205 -0.158 RESID 104 (E): 1.516 0.108 -0.257 -0.113 0.033 -0.685 RESID 105 (L): 3.146 0.144 -0.507 0.228 0.469 0.945 RESID 106 (R): 1.170 -0.104 -0.466 1.903 0.806 0.694 RESID 107 (H): -0.529 ----- 0.498 0.011 -0.036 -0.405 RESID 108 (V): -0.550 ----- 0.874 0.997 -0.063 -0.316 RESID 109 (M): -0.539 0.289 1.093 -1.221 -1.562 0.755 RESID 110 (T): 1.025 ----- 1.658 0.218 0.065 0.994 RESID 111 (N): 2.482 0.129 -0.503 0.252 -0.216 -0.117 RESID 112 (L): 0.211 0.221 -0.797 -1.384 -0.118 -0.584 RESID 113 (G): 2.788 ----- 0.735 0.959 ----- 0.407 RESID 114 (E): -0.598 -0.158 -0.092 -0.258 -2.323 -0.556 RESID 115 (K): 0.878 0.046 -0.483 -0.281 -0.025 0.118 RESID 116 (L): -0.912 0.352 1.237 -0.857 1.476 0.088 RESID 117 (T): 4.797 0.215 0.361 -0.227 -0.541 0.799 RESID 118 (D): -4.601 ----- 0.519 0.290 -1.154 -0.053 RESID 119 (E): -0.099 -0.031 -0.030 0.664 -0.569 0.053 RESID 120 (E): -1.763 -0.092 1.143 0.329 0.078 0.100 RESID 121 (V): 0.266 -0.243 -0.208 -0.505 -0.063 -0.116 RESID 122 (D): 0.825 0.043 0.347 0.100 -0.137 0.083 RESID 123 (E): 0.419 -0.108 0.065 0.790 -0.373 0.682 RESID 124 (M): -1.241 ----- ----- 0.708 0.232 -0.654 RESID 125 (I): ----- 0.533 -0.382 -1.700 -1.709 ----- RESID 126 (R): -0.959 0.150 0.792 0.880 0.727 0.886 RESID 127 (E): -0.745 -0.157 -0.845 0.262 -0.142 0.180 RESID 128 (A): -3.849 0.340 -0.038 -2.040 2.573 -0.438 RESID 129 (D): 0.017 -0.150 -0.487 -1.367 -1.039 -0.419 RESID 130 (I): 4.641 ----- 1.157 2.218 0.544 -0.041 RESID 131 (D): -1.283 -0.275 1.218 0.068 -1.738 -0.108 RESID 132 (G): -1.081 ----- 1.000 1.626 ----- -1.004 RESID 133 (D): 1.808 -0.157 -0.004 0.752 -0.530 0.451 RESID 134 (G): 4.688 ----- -0.491 -0.245 ----- 1.901 RESID 135 (Q): -2.524 -0.290 0.549 -1.776 -0.084 0.678 RESID 136 (V): 5.729 0.120 0.732 2.188 -1.357 0.883 RESID 137 (N): 4.796 0.589 -1.397 -1.861 -0.258 1.147 RESID 138 (Y): -0.451 ----- -1.948 0.250 -0.601 -0.620 RESID 139 (E): -1.093 -0.021 -0.015 -0.223 -0.406 -0.955 RESID 140 (E): 1.382 -0.156 0.406 -0.492 0.038 -1.418 RESID 141 (F): 4.088 ----- -0.064 0.940 0.586 0.948 RESID 142 (V): -1.143 ----- 1.317 0.612 -0.065 0.229 RESID 143 (Q): 0.346 -0.051 0.383 0.091 -1.112 -0.675 RESID 144 (M): -0.930 ----- 0.899 -0.300 -1.055 -0.129 RESID 145 (M): -0.716 0.159 0.703 0.613 -0.635 0.069 RESID 146 (T): -8.364 0.091 -0.663 -1.160 0.773 -0.546 RESID 147 (A): 2.627 -0.052 -0.827 1.582 -0.306 -0.057 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 67 Average Difference: -0.470 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 58 Average Difference: -0.093 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 67 Average Difference: -0.084 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 69 Average Difference: 0.021 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 2.319 ppm Count: 64 Average Difference: -0.219 +/- 2.327 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 67 Average Difference: -0.082 +/- 0.731 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 115.313 -1.026 RESID 79 (T): HA 4.281 4.281 4.490 -0.209 RESID 79 (T): C 174.598 174.598 175.095 -0.497 RESID 79 (T): CA 62.278 62.278 61.621 0.657 RESID 79 (T): CB 69.310 69.310 69.966 -0.656 RESID 79 (T): H 8.299 8.299 8.088 0.211 RESID 80 (D): N 122.311 122.311 123.066 -0.755 RESID 80 (D): C 176.788 176.788 177.174 -0.386 RESID 80 (D): CA 54.660 54.660 55.975 -1.315 RESID 80 (D): CB 41.182 41.182 40.812 0.370 RESID 80 (D): H 8.447 8.447 8.797 -0.350 RESID 81 (S): N 116.934 116.934 111.298 5.636 RESID 81 (S): HA 4.022 4.022 4.023 -0.001 RESID 81 (S): C 175.337 175.337 175.150 0.187 RESID 81 (S): CA 58.762 58.762 59.514 -0.752 RESID 81 (S): CB 64.036 64.036 62.166 1.870 RESID 81 (S): H 8.351 8.351 7.959 0.392 RESID 82 (E): N 123.423 123.423 124.129 -0.706 RESID 82 (E): HA 4.112 4.112 3.953 0.159 RESID 82 (E): C 178.067 178.067 178.096 -0.029 RESID 82 (E): CA 59.348 59.348 59.169 0.179 RESID 82 (E): CB 46.749 46.749 29.321 17.428 RESID 82 (E): H 8.588 8.588 8.791 -0.203 RESID 83 (E): N 118.987 118.987 119.013 -0.026 RESID 83 (E): CA 59.348 59.348 58.846 0.502 RESID 83 (E): CB 29.462 29.462 29.393 0.069 RESID 83 (E): H 8.412 8.412 7.620 0.792 RESID 84 (E): HA 4.116 4.116 4.012 0.104 RESID 84 (E): C 178.969 178.969 179.052 -0.083 RESID 84 (E): CA 59.348 59.348 59.133 0.214 RESID 84 (E): CB 29.462 29.462 29.172 0.290 RESID 85 (I): N 121.839 121.839 119.229 2.610 RESID 85 (I): HA 3.917 3.917 3.589 0.328 RESID 85 (I): C 178.283 178.283 178.163 0.120 RESID 85 (I): CA 65.208 65.208 64.518 0.690 RESID 85 (I): CB 37.080 37.080 37.378 -0.298 RESID 85 (I): H 8.001 8.001 7.530 0.471 RESID 86 (R): N 121.328 121.328 119.297 2.031 RESID 86 (R): HA 4.260 4.260 4.158 0.102 RESID 86 (R): C 179.291 179.291 178.528 0.763 RESID 86 (R): CA 59.934 59.934 58.875 1.059 RESID 86 (R): CB 29.462 29.462 29.215 0.246 RESID 86 (R): H 8.544 8.544 8.431 0.113 RESID 87 (E): N 118.332 118.332 117.587 0.745 RESID 87 (E): HA 4.116 4.116 4.119 -0.003 RESID 87 (E): C 179.498 179.498 177.954 1.544 RESID 87 (E): CA 59.348 59.348 58.155 1.193 RESID 87 (E): CB 29.462 29.462 29.381 0.081 RESID 87 (E): H 8.225 8.225 7.803 0.422 RESID 88 (A): N 121.839 121.839 122.997 -1.158 RESID 88 (A): HA 4.243 4.243 4.287 -0.044 RESID 88 (A): C 176.715 176.715 179.398 -2.683 RESID 88 (A): CA 55.246 55.246 54.848 0.398 RESID 88 (A): CB 18.136 18.136 18.303 -0.167 RESID 88 (A): H 8.001 8.001 8.089 -0.088 RESID 89 (F): N 118.794 118.794 117.409 1.385 RESID 89 (F): HA 4.934 4.934 4.183 0.751 RESID 89 (F): C 177.370 177.370 178.339 -0.969 RESID 89 (F): CA 62.278 62.278 61.533 0.745 RESID 89 (F): CB 39.424 39.424 38.033 1.391 RESID 89 (F): H 8.630 8.630 7.127 1.503 RESID 90 (R): N 115.837 115.837 117.633 -1.796 RESID 90 (R): HA 3.862 3.862 4.492 -0.630 RESID 90 (R): C 177.590 177.590 178.479 -0.889 RESID 90 (R): CA 58.762 58.762 57.784 0.978 RESID 90 (R): CB 30.048 30.048 29.339 0.709 RESID 90 (R): H 7.891 7.891 7.688 0.203 RESID 91 (V): N 118.382 118.382 119.025 -0.643 RESID 91 (V): C 176.343 176.343 177.723 -1.380 RESID 91 (V): CA 65.794 65.794 65.871 -0.077 RESID 91 (V): CB 31.220 31.220 31.741 -0.521 RESID 91 (V): H 7.407 7.407 7.813 -0.406 RESID 92 (F): N 114.257 114.257 116.209 -1.952 RESID 92 (F): HA 4.661 4.661 4.312 0.349 RESID 92 (F): C 176.378 176.378 177.172 -0.794 RESID 92 (F): CA 59.934 59.934 60.304 -0.370 RESID 92 (F): CB 41.182 41.182 39.251 1.931 RESID 92 (F): H 6.892 6.892 7.918 -1.026 RESID 93 (D): N 116.288 116.288 118.833 -2.545 RESID 93 (D): HA 4.617 4.617 4.856 -0.239 RESID 93 (D): C 177.695 177.695 177.372 0.323 RESID 93 (D): CA 51.730 51.730 52.988 -1.258 RESID 93 (D): CB 38.838 38.838 38.228 0.610 RESID 93 (D): H 7.847 7.847 8.589 -0.742 RESID 94 (K): N 125.440 125.440 121.420 4.020 RESID 94 (K): HA 3.889 3.889 3.913 -0.024 RESID 94 (K): C 178.290 178.290 177.891 0.399 RESID 94 (K): CA 58.762 58.762 59.350 -0.588 RESID 94 (K): CB 32.392 32.392 32.233 0.158 RESID 94 (K): H 7.662 7.662 8.662 -1.000 RESID 95 (D): N 114.292 114.292 117.128 -2.836 RESID 95 (D): HA 4.567 4.567 4.561 0.006 RESID 95 (D): C 177.826 177.826 176.757 1.069 RESID 95 (D): CA 52.902 52.902 53.154 -0.251 RESID 95 (D): CB 39.424 39.424 40.307 -0.883 RESID 95 (D): H 8.336 8.336 7.808 0.528 RESID 96 (G): N 109.374 109.374 108.812 0.562 RESID 96 (G): C 175.145 175.145 174.912 0.233 RESID 96 (G): CA 47.042 47.042 46.439 0.603 RESID 96 (G): H 7.797 7.797 8.343 -0.546 RESID 97 (N): N 119.964 119.964 115.774 4.190 RESID 97 (N): HA 4.670 4.670 4.672 -0.002 RESID 97 (N): C 176.120 176.120 175.479 0.641 RESID 97 (N): CA 52.316 52.316 52.031 0.285 RESID 97 (N): CB 38.252 38.252 38.319 -0.067 RESID 97 (N): H 8.430 8.430 8.251 0.179 RESID 98 (G): N 112.726 112.726 107.166 5.560 RESID 98 (G): C 172.751 172.751 173.093 -0.342 RESID 98 (G): CA 44.698 44.698 45.166 -0.467 RESID 98 (G): H 10.638 10.638 8.260 2.378 RESID 99 (Y): N 116.415 116.415 115.667 0.748 RESID 99 (Y): C 174.795 174.795 173.375 1.420 RESID 99 (Y): CA 56.418 56.418 56.786 -0.368 RESID 99 (Y): CB 42.940 42.940 41.775 1.165 RESID 99 (Y): H 7.708 7.708 7.996 -0.288 RESID 100 (I): N 127.488 127.488 120.644 6.844 RESID 100 (I): C 175.543 175.543 175.230 0.313 RESID 100 (I): CA 61.106 61.106 58.652 2.454 RESID 100 (I): CB 39.424 39.424 37.858 1.566 RESID 100 (I): H 10.197 10.197 8.180 2.017 RESID 101 (S): N 123.860 123.860 121.798 2.062 RESID 101 (S): HA 4.973 4.973 4.873 0.100 RESID 101 (S): C 175.300 175.300 175.306 -0.006 RESID 101 (S): CA 55.832 55.832 57.162 -1.330 RESID 101 (S): CB 66.966 66.966 65.253 1.713 RESID 101 (S): H 8.998 8.998 9.243 -0.245 RESID 102 (A): N 123.328 123.328 125.399 -2.071 RESID 102 (A): HA 3.938 3.938 4.161 -0.223 RESID 102 (A): C 179.324 179.324 179.294 0.030 RESID 102 (A): CA 55.832 55.832 55.237 0.595 RESID 102 (A): CB 17.742 17.742 18.547 -0.805 RESID 102 (A): H 9.377 9.377 8.985 0.392 RESID 103 (A): N 118.536 118.536 120.480 -1.944 RESID 103 (A): HA 4.054 4.054 4.183 -0.129 RESID 103 (A): C 181.535 181.535 179.876 1.659 RESID 103 (A): CA 55.246 55.246 54.902 0.344 RESID 103 (A): CB 18.328 18.328 18.129 0.199 RESID 103 (A): H 8.317 8.317 8.493 -0.176 RESID 104 (E): N 120.419 120.419 118.556 1.863 RESID 104 (E): HA 4.033 4.033 4.060 -0.027 RESID 104 (E): C 178.950 178.950 179.002 -0.052 RESID 104 (E): CA 59.348 59.348 59.374 -0.026 RESID 104 (E): CB 28.876 28.876 29.358 -0.482 RESID 104 (E): H 7.977 7.977 8.023 -0.046 RESID 105 (L): N 120.658 120.658 119.316 1.342 RESID 105 (L): HA 4.178 4.178 4.346 -0.168 RESID 105 (L): C 178.402 178.402 179.111 -0.709 RESID 105 (L): CA 58.176 58.176 58.011 0.165 RESID 105 (L): CB 41.768 41.768 41.461 0.307 RESID 105 (L): H 8.500 8.500 7.391 1.109 RESID 106 (R): N 117.807 117.807 118.419 -0.612 RESID 106 (R): HA 4.042 4.042 3.998 0.044 RESID 106 (R): C 177.506 177.506 178.624 -1.118 RESID 106 (R): CA 59.934 59.934 59.385 0.549 RESID 106 (R): CB 30.634 30.634 29.468 1.166 RESID 106 (R): H 8.727 8.727 7.771 0.956 RESID 107 (H): N 119.849 119.849 119.679 0.170 RESID 107 (H): C 177.862 177.862 177.714 0.148 RESID 107 (H): CA 59.934 59.934 59.884 0.050 RESID 107 (H): CB 30.634 30.634 30.262 0.372 RESID 107 (H): H 8.030 8.030 7.867 0.163 RESID 108 (V): N 119.784 119.784 120.208 -0.424 RESID 108 (V): C 178.437 178.437 177.816 0.621 RESID 108 (V): CA 66.966 66.966 66.385 0.581 RESID 108 (V): CB 31.806 31.806 31.869 -0.063 RESID 108 (V): H 8.322 8.322 8.374 -0.052 RESID 109 (M): N 115.699 115.699 117.962 -2.263 RESID 109 (M): HA 4.343 4.343 4.204 0.139 RESID 109 (M): C 179.296 179.296 178.797 0.499 RESID 109 (M): CA 57.004 57.004 58.475 -1.471 RESID 109 (M): CB 29.462 29.462 31.578 -2.116 RESID 109 (M): H 8.397 8.397 8.674 -0.277 RESID 110 (T): N 116.362 116.362 115.616 0.746 RESID 110 (T): C 178.290 178.290 176.622 1.668 RESID 110 (T): CA 66.380 66.380 66.212 0.168 RESID 110 (T): CB 68.724 68.724 68.385 0.339 RESID 110 (T): H 8.296 8.296 8.001 0.295 RESID 111 (N): N 122.809 122.809 119.148 3.661 RESID 111 (N): HA 4.619 4.619 4.449 0.170 RESID 111 (N): C 176.698 176.698 177.342 -0.644 RESID 111 (N): CA 55.832 55.832 55.331 0.501 RESID 111 (N): CB 38.252 38.252 38.329 -0.077 RESID 111 (N): H 7.936 7.936 8.142 -0.206 RESID 112 (L): N 118.523 118.523 117.873 0.650 RESID 112 (L): HA 4.322 4.322 4.110 0.212 RESID 112 (L): C 177.205 177.205 177.851 -0.646 RESID 112 (L): CA 55.246 55.246 56.366 -1.120 RESID 112 (L): CB 42.354 42.354 42.396 -0.042 RESID 112 (L): H 7.815 7.815 8.166 -0.351 RESID 113 (G): N 107.203 107.203 103.840 3.363 RESID 113 (G): C 174.354 174.354 174.770 -0.416 RESID 113 (G): CA 45.284 45.284 44.508 0.776 RESID 113 (G): H 7.853 7.853 7.291 0.562 RESID 114 (E): N 120.199 120.199 121.398 -1.199 RESID 114 (E): HA 4.435 4.435 4.332 0.102 RESID 114 (E): C 175.359 175.359 175.932 -0.573 RESID 114 (E): CA 54.660 54.660 55.863 -1.203 RESID 114 (E): CB 30.634 30.634 30.429 0.205 RESID 114 (E): H 7.909 7.909 7.711 0.198 RESID 115 (K): N 124.425 124.425 122.417 2.008 RESID 115 (K): HA 4.372 4.372 4.400 -0.028 RESID 115 (K): C 175.464 175.464 175.423 0.041 RESID 115 (K): CA 55.246 55.246 55.834 -0.588 RESID 115 (K): CB 31.806 31.806 32.360 -0.554 RESID 115 (K): H 8.642 8.642 8.435 0.207 RESID 116 (L): N 125.258 125.258 121.527 3.731 RESID 116 (L): HA 4.742 4.742 4.435 0.307 RESID 116 (L): C 178.351 178.351 176.950 1.401 RESID 116 (L): CA 54.074 54.074 55.313 -1.239 RESID 116 (L): CB 44.112 44.112 42.983 1.129 RESID 116 (L): H 8.102 8.102 7.770 0.332 RESID 117 (T): N 114.811 114.811 112.462 2.349 RESID 117 (T): HA 4.744 4.744 4.608 0.136 RESID 117 (T): C 175.522 175.522 175.112 0.410 RESID 117 (T): CA 60.520 60.520 60.255 0.265 RESID 117 (T): CB 71.068 71.068 71.662 -0.594 RESID 117 (T): H 9.297 9.297 8.168 1.129 RESID 118 (D): N 121.232 121.232 125.531 -4.299 RESID 118 (D): C 178.644 178.644 177.999 0.645 RESID 118 (D): CA 57.590 57.590 57.205 0.385 RESID 118 (D): CB 39.424 39.424 39.637 -0.213 RESID 118 (D): H 8.967 8.967 8.985 -0.018 RESID 119 (E): N 119.357 119.357 119.030 0.327 RESID 119 (E): HA 4.051 4.051 4.083 -0.032 RESID 119 (E): C 178.847 178.847 178.924 -0.077 RESID 119 (E): CA 59.934 59.934 59.036 0.898 RESID 119 (E): CB 28.876 28.876 29.180 -0.304 RESID 119 (E): H 8.679 8.679 8.751 -0.072 RESID 120 (E): N 118.761 118.761 120.913 -2.152 RESID 120 (E): HA 4.003 4.003 4.151 -0.148 RESID 120 (E): C 179.996 179.996 178.698 1.298 RESID 120 (E): CA 59.348 59.348 58.772 0.576 RESID 120 (E): CB 30.048 30.048 29.731 0.317 RESID 120 (E): H 7.998 7.998 8.072 -0.074 RESID 121 (V): N 121.165 121.165 121.480 -0.315 RESID 121 (V): HA 3.439 3.439 3.553 -0.114 RESID 121 (V): C 177.489 177.489 177.519 -0.030 RESID 121 (V): CA 66.966 66.966 67.432 -0.466 RESID 121 (V): CB 31.220 31.220 31.899 -0.679 RESID 121 (V): H 8.051 8.051 8.546 -0.495 RESID 122 (D): N 119.507 119.507 118.234 1.273 RESID 122 (D): HA 4.338 4.338 4.276 0.062 RESID 122 (D): C 179.226 179.226 178.644 0.582 RESID 122 (D): CA 57.590 57.590 57.436 0.154 RESID 122 (D): CB 40.596 40.596 40.699 -0.103 RESID 122 (D): H 8.092 8.092 7.863 0.229 RESID 123 (E): N 119.871 119.871 119.295 0.576 RESID 123 (E): HA 4.033 4.033 4.112 -0.079 RESID 123 (E): C 178.612 178.612 178.546 0.066 RESID 123 (E): CA 59.348 59.348 58.455 0.893 RESID 123 (E): CB 29.462 29.462 29.743 -0.281 RESID 123 (E): H 8.131 8.131 7.493 0.638 RESID 124 (M): N 119.395 119.395 120.853 -1.458 RESID 124 (M): CA 60.520 60.520 59.969 0.551 RESID 124 (M): CB 32.978 32.978 32.647 0.331 RESID 124 (M): H 7.781 7.781 8.266 -0.485 RESID 125 (I): HA 4.234 4.234 3.663 0.571 RESID 125 (I): C 177.530 177.530 177.888 -0.358 RESID 125 (I): CA 63.450 63.450 65.292 -1.842 RESID 125 (I): CB 35.908 35.908 37.597 -1.690 RESID 126 (R): N 118.403 118.403 119.155 -0.752 RESID 126 (R): HA 4.105 4.105 3.935 0.170 RESID 126 (R): C 178.928 178.928 178.125 0.803 RESID 126 (R): CA 59.934 59.934 59.066 0.868 RESID 126 (R): CB 30.414 30.414 29.620 0.794 RESID 126 (R): H 8.555 8.555 7.628 0.927 RESID 127 (E): N 116.347 116.347 117.366 -1.019 RESID 127 (E): HA 4.039 4.039 4.145 -0.106 RESID 127 (E): C 176.941 176.941 177.955 -1.014 RESID 127 (E): CA 58.762 58.762 58.518 0.244 RESID 127 (E): CB 30.048 30.048 30.045 0.003 RESID 127 (E): H 7.990 7.990 7.706 0.284 RESID 128 (A): N 117.251 117.251 121.201 -3.950 RESID 128 (A): HA 4.456 4.456 4.124 0.332 RESID 128 (A): C 177.757 177.757 178.024 -0.267 RESID 128 (A): CA 51.730 51.730 53.673 -1.943 RESID 128 (A): CB 21.844 21.844 19.159 2.685 RESID 128 (A): H 7.126 7.126 7.611 -0.485 RESID 129 (D): N 117.909 117.909 118.215 -0.306 RESID 129 (D): HA 4.502 4.502 4.428 0.074 RESID 129 (D): C 175.854 175.854 176.134 -0.280 RESID 129 (D): CA 54.074 54.074 55.500 -1.426 RESID 129 (D): CB 40.596 40.596 41.166 -0.570 RESID 129 (D): H 7.962 7.962 8.317 -0.355 RESID 130 (I): N 127.900 127.900 123.938 3.962 RESID 130 (I): C 177.995 177.995 176.797 1.198 RESID 130 (I): CA 63.450 63.450 61.836 1.614 RESID 130 (I): CB 38.838 38.838 38.712 0.126 RESID 130 (I): H 8.261 8.261 8.102 0.159 RESID 131 (D): N 116.678 116.678 118.550 -1.872 RESID 131 (D): HA 4.541 4.541 4.739 -0.198 RESID 131 (D): C 178.283 178.283 177.211 1.072 RESID 131 (D): CA 54.074 54.074 54.404 -0.330 RESID 131 (D): CB 40.010 40.010 41.417 -1.407 RESID 131 (D): H 8.372 8.372 8.362 0.010 RESID 132 (G): N 108.866 108.866 109.653 -0.787 RESID 132 (G): C 175.365 175.365 174.580 0.785 RESID 132 (G): CA 47.628 47.628 46.173 1.455 RESID 132 (G): H 7.679 7.679 8.837 -1.158 RESID 133 (D): N 120.968 120.968 118.652 2.316 RESID 133 (D): HA 4.493 4.493 4.643 -0.150 RESID 133 (D): C 177.582 177.582 177.458 0.124 RESID 133 (D): CA 53.488 53.488 52.547 0.941 RESID 133 (D): CB 40.010 40.010 40.154 -0.144 RESID 133 (D): H 8.415 8.415 8.232 0.183 RESID 134 (G): N 112.821 112.821 108.669 4.152 RESID 134 (G): C 172.847 172.847 173.236 -0.389 RESID 134 (G): CA 45.870 45.870 46.007 -0.137 RESID 134 (G): H 10.300 10.300 8.424 1.876 RESID 135 (Q): N 115.391 115.391 116.299 -0.908 RESID 135 (Q): HA 5.003 5.003 5.053 -0.050 RESID 135 (Q): C 175.019 175.019 174.109 0.910 RESID 135 (Q): CA 52.902 52.902 54.260 -1.358 RESID 135 (Q): CB 32.978 32.978 33.158 -0.180 RESID 135 (Q): H 8.022 8.022 7.303 0.719 RESID 136 (V): N 125.596 125.596 117.753 7.843 RESID 136 (V): HA 5.134 5.134 4.646 0.488 RESID 136 (V): C 175.912 175.912 174.959 0.953 RESID 136 (V): CA 61.613 61.613 59.783 1.830 RESID 136 (V): CB 33.694 33.694 35.266 -1.572 RESID 136 (V): H 9.176 9.176 8.339 0.837 RESID 137 (N): N 129.229 129.229 123.611 5.618 RESID 137 (N): HA 5.371 5.371 4.328 1.043 RESID 137 (N): C 174.805 174.805 176.528 -1.723 RESID 137 (N): CA 51.144 51.144 52.958 -1.813 RESID 137 (N): CB 38.252 38.252 38.372 -0.120 RESID 137 (N): H 9.576 9.576 8.310 1.266 RESID 138 (Y): N 118.597 118.597 119.357 -0.760 RESID 138 (Y): C 176.119 176.119 177.777 -1.658 RESID 138 (Y): CA 62.278 62.278 62.153 0.125 RESID 138 (Y): CB 37.666 37.666 37.855 -0.189 RESID 138 (Y): H 8.268 8.268 8.454 -0.186 RESID 139 (E): N 118.441 118.441 120.193 -1.752 RESID 139 (E): HA 4.123 4.123 3.976 0.147 RESID 139 (E): C 179.189 179.189 178.749 0.440 RESID 139 (E): CA 59.934 59.934 60.133 -0.199 RESID 139 (E): CB 28.876 28.876 28.799 0.077 RESID 139 (E): H 8.087 8.087 8.999 -0.912 RESID 140 (E): N 120.992 120.992 117.355 3.637 RESID 140 (E): HA 3.914 3.914 4.066 -0.152 RESID 140 (E): C 179.328 179.328 178.104 1.224 RESID 140 (E): CA 58.762 58.762 59.133 -0.371 RESID 140 (E): CB 29.462 29.462 29.231 0.231 RESID 140 (E): H 7.761 7.761 8.758 -0.997 RESID 141 (F): N 123.798 123.798 118.330 5.468 RESID 141 (F): C 176.843 176.843 177.094 -0.251 RESID 141 (F): CA 61.692 61.692 60.478 1.214 RESID 141 (F): CB 39.917 39.917 40.099 -0.182 RESID 141 (F): H 8.529 8.529 7.337 1.192 RESID 142 (V): N 119.218 119.218 120.572 -1.354 RESID 142 (V): C 179.497 179.497 178.030 1.467 RESID 142 (V): CA 66.966 66.966 64.470 2.496 RESID 142 (V): CB 31.220 31.220 31.232 -0.012 RESID 142 (V): H 8.672 8.672 8.847 -0.175 RESID 143 (Q): N 118.362 118.362 119.516 -1.154 RESID 143 (Q): HA 3.845 3.845 4.018 -0.173 RESID 143 (Q): C 177.881 177.881 179.157 -1.276 RESID 143 (Q): CA 58.762 58.762 59.127 -0.365 RESID 143 (Q): CB 27.704 27.704 28.419 -0.715 RESID 143 (Q): H 7.550 7.550 8.593 -1.043 RESID 144 (M): N 116.720 116.720 118.366 -1.646 RESID 144 (M): C 177.803 177.803 178.206 -0.403 RESID 144 (M): CA 56.418 56.418 58.518 -2.100 RESID 144 (M): CB 31.806 31.806 32.628 -0.822 RESID 144 (M): H 7.300 7.300 7.461 -0.161 RESID 145 (M): N 116.116 116.116 117.610 -1.494 RESID 145 (M): HA 4.115 4.115 4.067 0.048 RESID 145 (M): C 177.203 177.203 177.869 -0.666 RESID 145 (M): CA 56.418 56.418 58.422 -2.005 RESID 145 (M): CB 31.806 31.806 32.464 -0.658 RESID 145 (M): H 7.732 7.732 8.038 -0.306 RESID 146 (T): N 108.868 108.868 107.641 1.227 RESID 146 (T): HA 4.288 4.288 4.471 -0.183 RESID 146 (T): C 174.154 174.154 174.335 -0.181 RESID 146 (T): CA 61.692 61.692 60.558 1.134 RESID 146 (T): CB 69.896 69.896 69.030 0.866 RESID 146 (T): H 7.649 7.649 7.588 0.061 RESID 147 (A): N 126.934 126.934 124.457 2.477 RESID 147 (A): HA 4.287 4.287 4.190 0.097 RESID 147 (A): C 176.686 176.686 177.322 -0.636 RESID 147 (A): CA 52.902 52.902 52.765 0.137 RESID 147 (A): CB 18.914 18.914 19.682 -0.768 RESID 147 (A): H 7.546 7.546 8.311 -0.765 N HA C CA CB H RESID 80 (D): -0.755 ----- -0.386 -1.315 0.370 -0.350 RESID 81 (S): 5.636 -0.001 0.187 -0.752 1.870 0.392 RESID 82 (E): -0.706 0.159 -0.029 0.179 17.428 -0.203 RESID 83 (E): -0.026 ----- ----- 0.502 0.069 0.792 RESID 84 (E): ----- 0.104 -0.083 0.214 0.290 ----- RESID 85 (I): 2.610 0.328 0.120 0.690 -0.298 0.471 RESID 86 (R): 2.031 0.102 0.763 1.059 0.246 0.113 RESID 87 (E): 0.745 -0.003 1.544 1.193 0.081 0.422 RESID 88 (A): -1.158 -0.044 -2.683 0.398 -0.167 -0.088 RESID 89 (F): 1.385 0.751 -0.969 0.745 1.391 1.503 RESID 90 (R): -1.796 -0.630 -0.889 0.978 0.709 0.203 RESID 91 (V): -0.643 ----- -1.380 -0.077 -0.521 -0.406 RESID 92 (F): -1.952 0.349 -0.794 -0.370 1.931 -1.026 RESID 93 (D): -2.545 -0.239 0.323 -1.258 0.610 -0.742 RESID 94 (K): 4.020 -0.024 0.399 -0.588 0.158 -1.000 RESID 95 (D): -2.836 0.006 1.069 -0.251 -0.883 0.528 RESID 96 (G): 0.562 ----- 0.233 0.603 ----- -0.546 RESID 97 (N): 4.190 -0.002 0.641 0.285 -0.067 0.179 RESID 98 (G): 5.560 ----- -0.342 -0.467 ----- 2.378 RESID 99 (Y): 0.748 ----- 1.420 -0.368 1.165 -0.288 RESID 100 (I): 6.844 ----- 0.313 2.454 1.566 2.017 RESID 101 (S): 2.062 0.100 -0.006 -1.330 1.713 -0.245 RESID 102 (A): -2.071 -0.223 0.030 0.595 -0.805 0.392 RESID 103 (A): -1.944 -0.129 1.659 0.344 0.199 -0.176 RESID 104 (E): 1.863 -0.027 -0.052 -0.026 -0.482 -0.046 RESID 105 (L): 1.342 -0.168 -0.709 0.165 0.307 1.109 RESID 106 (R): -0.612 0.044 -1.118 0.549 1.166 0.956 RESID 107 (H): 0.170 ----- 0.148 0.050 0.372 0.163 RESID 108 (V): -0.424 ----- 0.621 0.581 -0.063 -0.052 RESID 109 (M): -2.263 0.139 0.499 -1.471 -2.116 -0.277 RESID 110 (T): 0.746 ----- 1.668 0.168 0.339 0.295 RESID 111 (N): 3.661 0.170 -0.644 0.501 -0.077 -0.206 RESID 112 (L): 0.650 0.212 -0.646 -1.120 -0.042 -0.351 RESID 113 (G): 3.363 ----- -0.416 0.776 ----- 0.562 RESID 114 (E): -1.199 0.102 -0.573 -1.203 0.205 0.198 RESID 115 (K): 2.008 -0.028 0.041 -0.588 -0.554 0.207 RESID 116 (L): 3.731 0.307 1.401 -1.239 1.129 0.332 RESID 117 (T): 2.349 0.136 0.410 0.265 -0.594 1.129 RESID 118 (D): -4.299 ----- 0.645 0.385 -0.213 -0.018 RESID 119 (E): 0.327 -0.032 -0.077 0.898 -0.304 -0.072 RESID 120 (E): -2.152 -0.148 1.298 0.576 0.317 -0.074 RESID 121 (V): -0.315 -0.114 -0.030 -0.466 -0.679 -0.495 RESID 122 (D): 1.273 0.062 0.582 0.154 -0.103 0.229 RESID 123 (E): 0.576 -0.079 0.066 0.893 -0.281 0.638 RESID 124 (M): -1.458 ----- ----- 0.551 0.331 -0.485 RESID 125 (I): ----- 0.571 -0.358 -1.842 -1.690 ----- RESID 126 (R): -0.752 0.170 0.803 0.868 0.794 0.927 RESID 127 (E): -1.019 -0.106 -1.014 0.244 0.003 0.284 RESID 128 (A): -3.950 0.332 -0.267 -1.943 2.685 -0.485 RESID 129 (D): -0.306 0.074 -0.280 -1.426 -0.570 -0.355 RESID 130 (I): 3.962 ----- 1.198 1.614 0.126 0.159 RESID 131 (D): -1.872 -0.198 1.072 -0.330 -1.407 0.010 RESID 132 (G): -0.787 ----- 0.785 1.455 ----- -1.158 RESID 133 (D): 2.316 -0.150 0.124 0.941 -0.144 0.183 RESID 134 (G): 4.152 ----- -0.389 -0.137 ----- 1.876 RESID 135 (Q): -0.908 -0.050 0.910 -1.358 -0.180 0.719 RESID 136 (V): 7.843 0.488 0.953 1.830 -1.572 0.837 RESID 137 (N): 5.618 1.043 -1.723 -1.813 -0.120 1.266 RESID 138 (Y): -0.760 ----- -1.658 0.125 -0.189 -0.186 RESID 139 (E): -1.752 0.147 0.440 -0.199 0.077 -0.912 RESID 140 (E): 3.637 -0.152 1.224 -0.371 0.231 -0.997 RESID 141 (F): 5.468 ----- -0.251 1.214 -0.182 1.192 RESID 142 (V): -1.354 ----- 1.467 2.496 -0.012 -0.175 RESID 143 (Q): -1.154 -0.173 -1.276 -0.365 -0.715 -1.043 RESID 144 (M): -1.646 ----- -0.403 -2.100 -0.822 -0.161 RESID 145 (M): -1.494 0.048 -0.666 -2.005 -0.658 -0.306 RESID 146 (T): 1.227 -0.183 -0.181 1.134 0.866 0.061 RESID 147 (A): 2.477 0.097 -0.636 0.137 -0.768 -0.765 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 67 Average Difference: -0.705 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 58 Average Difference: -0.099 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 67 Average Difference: -0.054 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 69 Average Difference: -0.039 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 2.342 ppm Count: 64 Average Difference: -0.325 +/- 2.338 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 67 Average Difference: -0.138 +/- 0.731 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 116.399 -2.112 RESID 79 (T): HA 4.281 4.281 4.467 -0.186 RESID 79 (T): C 174.598 174.598 174.389 0.209 RESID 79 (T): CA 62.278 62.278 61.846 0.432 RESID 79 (T): CB 69.310 69.310 69.796 -0.486 RESID 79 (T): H 8.299 8.299 7.800 0.499 RESID 80 (D): N 122.311 122.311 122.409 -0.098 RESID 80 (D): C 176.788 176.788 176.570 0.218 RESID 80 (D): CA 54.660 54.660 54.096 0.564 RESID 80 (D): CB 41.182 41.182 40.975 0.207 RESID 80 (D): H 8.447 8.447 8.303 0.144 RESID 81 (S): N 116.934 116.934 115.725 1.209 RESID 81 (S): HA 4.022 4.022 4.178 -0.156 RESID 81 (S): C 175.337 175.337 175.113 0.224 RESID 81 (S): CA 58.762 58.762 58.666 0.096 RESID 81 (S): CB 64.036 64.036 62.070 1.966 RESID 81 (S): H 8.351 8.351 8.449 -0.098 RESID 82 (E): N 123.423 123.423 123.976 -0.553 RESID 82 (E): HA 4.112 4.112 3.795 0.317 RESID 82 (E): C 178.067 178.067 177.656 0.411 RESID 82 (E): CA 59.348 59.348 59.490 -0.142 RESID 82 (E): CB 46.749 46.749 29.692 17.057 RESID 82 (E): H 8.588 8.588 8.935 -0.347 RESID 83 (E): N 118.987 118.987 119.230 -0.243 RESID 83 (E): CA 59.348 59.348 59.244 0.104 RESID 83 (E): CB 29.462 29.462 28.949 0.513 RESID 83 (E): H 8.412 8.412 8.294 0.118 RESID 84 (E): HA 4.116 4.116 4.019 0.097 RESID 84 (E): C 178.969 178.969 179.179 -0.210 RESID 84 (E): CA 59.348 59.348 59.267 0.081 RESID 84 (E): CB 29.462 29.462 29.484 -0.022 RESID 85 (I): N 121.839 121.839 118.744 3.095 RESID 85 (I): HA 3.917 3.917 3.778 0.139 RESID 85 (I): C 178.283 178.283 178.680 -0.397 RESID 85 (I): CA 65.208 65.208 65.120 0.089 RESID 85 (I): CB 37.080 37.080 37.951 -0.871 RESID 85 (I): H 8.001 8.001 7.449 0.552 RESID 86 (R): N 121.328 121.328 119.637 1.691 RESID 86 (R): HA 4.260 4.260 3.992 0.268 RESID 86 (R): C 179.291 179.291 178.675 0.616 RESID 86 (R): CA 59.934 59.934 59.345 0.589 RESID 86 (R): CB 29.462 29.462 29.493 -0.031 RESID 86 (R): H 8.544 8.544 8.259 0.285 RESID 87 (E): N 118.332 118.332 117.373 0.959 RESID 87 (E): HA 4.116 4.116 4.232 -0.117 RESID 87 (E): C 179.498 179.498 178.193 1.305 RESID 87 (E): CA 59.348 59.348 57.940 1.408 RESID 87 (E): CB 29.462 29.462 29.144 0.318 RESID 87 (E): H 8.225 8.225 7.919 0.306 RESID 88 (A): N 121.839 121.839 123.284 -1.445 RESID 88 (A): HA 4.243 4.243 3.832 0.411 RESID 88 (A): C 176.715 176.715 179.234 -2.519 RESID 88 (A): CA 55.246 55.246 54.830 0.416 RESID 88 (A): CB 18.136 18.136 18.296 -0.160 RESID 88 (A): H 8.001 8.001 8.203 -0.202 RESID 89 (F): N 118.794 118.794 118.318 0.476 RESID 89 (F): HA 4.934 4.934 4.239 0.695 RESID 89 (F): C 177.370 177.370 178.196 -0.826 RESID 89 (F): CA 62.278 62.278 62.554 -0.276 RESID 89 (F): CB 39.424 39.424 38.667 0.757 RESID 89 (F): H 8.630 8.630 7.986 0.644 RESID 90 (R): N 115.837 115.837 118.436 -2.599 RESID 90 (R): HA 3.862 3.862 4.016 -0.154 RESID 90 (R): C 177.590 177.590 177.450 0.140 RESID 90 (R): CA 58.762 58.762 59.751 -0.988 RESID 90 (R): CB 30.048 30.048 30.051 -0.003 RESID 90 (R): H 7.891 7.891 7.469 0.422 RESID 91 (V): N 118.382 118.382 117.617 0.765 RESID 91 (V): C 176.343 176.343 177.890 -1.547 RESID 91 (V): CA 65.794 65.794 65.566 0.228 RESID 91 (V): CB 31.220 31.220 31.427 -0.207 RESID 91 (V): H 7.407 7.407 7.093 0.314 RESID 92 (F): N 114.257 114.257 116.709 -2.452 RESID 92 (F): HA 4.661 4.661 4.242 0.419 RESID 92 (F): C 176.378 176.378 177.273 -0.895 RESID 92 (F): CA 59.934 59.934 58.441 1.493 RESID 92 (F): CB 41.182 41.182 38.424 2.758 RESID 92 (F): H 6.892 6.892 7.837 -0.945 RESID 93 (D): N 116.288 116.288 119.693 -3.405 RESID 93 (D): HA 4.617 4.617 4.887 -0.270 RESID 93 (D): C 177.695 177.695 177.892 -0.197 RESID 93 (D): CA 51.730 51.730 54.189 -2.459 RESID 93 (D): CB 38.838 38.838 39.374 -0.536 RESID 93 (D): H 7.847 7.847 8.596 -0.749 RESID 94 (K): N 125.440 125.440 123.130 2.310 RESID 94 (K): HA 3.889 3.889 3.998 -0.109 RESID 94 (K): C 178.290 178.290 177.848 0.442 RESID 94 (K): CA 58.762 58.762 59.055 -0.293 RESID 94 (K): CB 32.392 32.392 32.408 -0.016 RESID 94 (K): H 7.662 7.662 8.757 -1.095 RESID 95 (D): N 114.292 114.292 116.460 -2.168 RESID 95 (D): HA 4.567 4.567 4.629 -0.062 RESID 95 (D): C 177.826 177.826 176.453 1.373 RESID 95 (D): CA 52.902 52.902 54.102 -1.200 RESID 95 (D): CB 39.424 39.424 39.934 -0.510 RESID 95 (D): H 8.336 8.336 7.880 0.456 RESID 96 (G): N 109.374 109.374 108.061 1.313 RESID 96 (G): C 175.145 175.145 174.988 0.157 RESID 96 (G): CA 47.042 47.042 46.221 0.821 RESID 96 (G): H 7.797 7.797 8.181 -0.384 RESID 97 (N): N 119.964 119.964 118.459 1.505 RESID 97 (N): HA 4.670 4.670 4.721 -0.051 RESID 97 (N): C 176.120 176.120 176.582 -0.462 RESID 97 (N): CA 52.316 52.316 51.787 0.529 RESID 97 (N): CB 38.252 38.252 38.812 -0.560 RESID 97 (N): H 8.430 8.430 8.854 -0.424 RESID 98 (G): N 112.726 112.726 107.407 5.319 RESID 98 (G): C 172.751 172.751 172.726 0.025 RESID 98 (G): CA 44.698 44.698 45.986 -1.288 RESID 98 (G): H 10.638 10.638 8.446 2.192 RESID 99 (Y): N 116.415 116.415 115.121 1.294 RESID 99 (Y): C 174.795 174.795 174.297 0.498 RESID 99 (Y): CA 56.418 56.418 56.518 -0.100 RESID 99 (Y): CB 42.940 42.940 42.138 0.802 RESID 99 (Y): H 7.708 7.708 8.690 -0.982 RESID 100 (I): N 127.488 127.488 121.763 5.725 RESID 100 (I): C 175.543 175.543 175.196 0.347 RESID 100 (I): CA 61.106 61.106 59.416 1.690 RESID 100 (I): CB 39.424 39.424 37.813 1.611 RESID 100 (I): H 10.197 10.197 8.775 1.422 RESID 101 (S): N 123.860 123.860 121.799 2.061 RESID 101 (S): HA 4.973 4.973 4.865 0.108 RESID 101 (S): C 175.300 175.300 175.078 0.222 RESID 101 (S): CA 55.832 55.832 56.547 -0.715 RESID 101 (S): CB 66.966 66.966 65.579 1.387 RESID 101 (S): H 8.998 8.998 9.107 -0.109 RESID 102 (A): N 123.328 123.328 125.943 -2.615 RESID 102 (A): HA 3.938 3.938 4.050 -0.112 RESID 102 (A): C 179.324 179.324 179.237 0.087 RESID 102 (A): CA 55.832 55.832 55.311 0.521 RESID 102 (A): CB 17.742 17.742 18.477 -0.735 RESID 102 (A): H 9.377 9.377 8.900 0.477 RESID 103 (A): N 118.536 118.536 120.172 -1.636 RESID 103 (A): HA 4.054 4.054 4.107 -0.053 RESID 103 (A): C 181.535 181.535 180.007 1.528 RESID 103 (A): CA 55.246 55.246 54.927 0.319 RESID 103 (A): CB 18.328 18.328 18.074 0.254 RESID 103 (A): H 8.317 8.317 8.548 -0.231 RESID 104 (E): N 120.419 120.419 118.344 2.075 RESID 104 (E): HA 4.033 4.033 4.094 -0.061 RESID 104 (E): C 178.950 178.950 179.001 -0.051 RESID 104 (E): CA 59.348 59.348 59.018 0.330 RESID 104 (E): CB 28.876 28.876 29.441 -0.565 RESID 104 (E): H 7.977 7.977 7.763 0.214 RESID 105 (L): N 120.658 120.658 119.438 1.220 RESID 105 (L): HA 4.178 4.178 3.946 0.232 RESID 105 (L): C 178.402 178.402 178.913 -0.511 RESID 105 (L): CA 58.176 58.176 57.747 0.429 RESID 105 (L): CB 41.768 41.768 41.360 0.408 RESID 105 (L): H 8.500 8.500 7.415 1.085 RESID 106 (R): N 117.807 117.807 117.884 -0.077 RESID 106 (R): HA 4.042 4.042 3.946 0.096 RESID 106 (R): C 177.506 177.506 178.610 -1.104 RESID 106 (R): CA 59.934 59.934 59.387 0.547 RESID 106 (R): CB 30.634 30.634 29.429 1.205 RESID 106 (R): H 8.727 8.727 7.744 0.983 RESID 107 (H): N 119.849 119.849 119.687 0.162 RESID 107 (H): C 177.862 177.862 177.676 0.186 RESID 107 (H): CA 59.934 59.934 59.921 0.013 RESID 107 (H): CB 30.634 30.634 29.964 0.670 RESID 107 (H): H 8.030 8.030 7.966 0.064 RESID 108 (V): N 119.784 119.784 119.583 0.201 RESID 108 (V): C 178.437 178.437 177.914 0.523 RESID 108 (V): CA 66.966 66.966 66.303 0.663 RESID 108 (V): CB 31.806 31.806 31.966 -0.160 RESID 108 (V): H 8.322 8.322 8.187 0.135 RESID 109 (M): N 115.699 115.699 118.616 -2.917 RESID 109 (M): HA 4.343 4.343 4.158 0.185 RESID 109 (M): C 179.296 179.296 178.727 0.569 RESID 109 (M): CA 57.004 57.004 58.590 -1.586 RESID 109 (M): CB 29.462 29.462 31.358 -1.896 RESID 109 (M): H 8.397 8.397 8.698 -0.301 RESID 110 (T): N 116.362 116.362 115.629 0.733 RESID 110 (T): C 178.290 178.290 176.674 1.616 RESID 110 (T): CA 66.380 66.380 66.296 0.084 RESID 110 (T): CB 68.724 68.724 68.373 0.351 RESID 110 (T): H 8.296 8.296 8.221 0.075 RESID 111 (N): N 122.809 122.809 119.120 3.689 RESID 111 (N): HA 4.619 4.619 4.441 0.178 RESID 111 (N): C 176.698 176.698 177.305 -0.607 RESID 111 (N): CA 55.832 55.832 55.287 0.545 RESID 111 (N): CB 38.252 38.252 38.298 -0.047 RESID 111 (N): H 7.936 7.936 7.973 -0.037 RESID 112 (L): N 118.523 118.523 117.914 0.609 RESID 112 (L): HA 4.322 4.322 4.122 0.200 RESID 112 (L): C 177.205 177.205 178.076 -0.871 RESID 112 (L): CA 55.246 55.246 56.497 -1.251 RESID 112 (L): CB 42.354 42.354 42.569 -0.215 RESID 112 (L): H 7.815 7.815 8.163 -0.348 RESID 113 (G): N 107.203 107.203 103.317 3.886 RESID 113 (G): C 174.354 174.354 174.946 -0.592 RESID 113 (G): CA 45.284 45.284 44.578 0.706 RESID 113 (G): H 7.853 7.853 7.647 0.206 RESID 114 (E): N 120.199 120.199 121.750 -1.551 RESID 114 (E): HA 4.435 4.435 4.278 0.157 RESID 114 (E): C 175.359 175.359 176.153 -0.794 RESID 114 (E): CA 54.660 54.660 56.294 -1.634 RESID 114 (E): CB 30.634 30.634 30.431 0.203 RESID 114 (E): H 7.909 7.909 7.978 -0.069 RESID 115 (K): N 124.425 124.425 121.219 3.206 RESID 115 (K): HA 4.372 4.372 4.521 -0.149 RESID 115 (K): C 175.464 175.464 175.475 -0.011 RESID 115 (K): CA 55.246 55.246 55.597 -0.351 RESID 115 (K): CB 31.806 31.806 31.692 0.114 RESID 115 (K): H 8.642 8.642 8.473 0.169 RESID 116 (L): N 125.258 125.258 117.661 7.597 RESID 116 (L): HA 4.742 4.742 4.615 0.127 RESID 116 (L): C 178.351 178.351 177.127 1.224 RESID 116 (L): CA 54.074 54.074 53.368 0.706 RESID 116 (L): CB 44.112 44.112 42.056 2.056 RESID 116 (L): H 8.102 8.102 7.642 0.460 RESID 117 (T): N 114.811 114.811 108.880 5.931 RESID 117 (T): HA 4.744 4.744 4.564 0.180 RESID 117 (T): C 175.522 175.522 175.080 0.442 RESID 117 (T): CA 60.520 60.520 60.590 -0.070 RESID 117 (T): CB 71.068 71.068 72.187 -1.119 RESID 117 (T): H 9.297 9.297 8.106 1.191 RESID 118 (D): N 121.232 121.232 124.721 -3.489 RESID 118 (D): C 178.644 178.644 178.206 0.438 RESID 118 (D): CA 57.590 57.590 57.654 -0.064 RESID 118 (D): CB 39.424 39.424 40.520 -1.096 RESID 118 (D): H 8.967 8.967 9.002 -0.035 RESID 119 (E): N 119.357 119.357 118.037 1.320 RESID 119 (E): HA 4.051 4.051 4.079 -0.028 RESID 119 (E): C 178.847 178.847 178.879 -0.032 RESID 119 (E): CA 59.934 59.934 59.163 0.771 RESID 119 (E): CB 28.876 28.876 29.265 -0.389 RESID 119 (E): H 8.679 8.679 8.789 -0.110 RESID 120 (E): N 118.761 118.761 120.674 -1.913 RESID 120 (E): HA 4.003 4.003 4.144 -0.141 RESID 120 (E): C 179.996 179.996 178.626 1.370 RESID 120 (E): CA 59.348 59.348 58.848 0.500 RESID 120 (E): CB 30.048 30.048 29.537 0.511 RESID 120 (E): H 7.998 7.998 7.429 0.569 RESID 121 (V): N 121.165 121.165 121.624 -0.459 RESID 121 (V): HA 3.439 3.439 3.629 -0.190 RESID 121 (V): C 177.489 177.489 177.755 -0.266 RESID 121 (V): CA 66.966 66.966 67.360 -0.394 RESID 121 (V): CB 31.220 31.220 31.458 -0.238 RESID 121 (V): H 8.051 8.051 8.232 -0.181 RESID 122 (D): N 119.507 119.507 118.171 1.336 RESID 122 (D): HA 4.338 4.338 4.233 0.105 RESID 122 (D): C 179.226 179.226 178.755 0.471 RESID 122 (D): CA 57.590 57.590 57.493 0.097 RESID 122 (D): CB 40.596 40.596 40.749 -0.153 RESID 122 (D): H 8.092 8.092 7.824 0.268 RESID 123 (E): N 119.871 119.871 119.261 0.610 RESID 123 (E): HA 4.033 4.033 4.122 -0.089 RESID 123 (E): C 178.612 178.612 178.565 0.047 RESID 123 (E): CA 59.348 59.348 58.370 0.978 RESID 123 (E): CB 29.462 29.462 29.773 -0.311 RESID 123 (E): H 8.131 8.131 7.465 0.666 RESID 124 (M): N 119.395 119.395 121.278 -1.883 RESID 124 (M): CA 60.520 60.520 59.999 0.521 RESID 124 (M): CB 32.978 32.978 32.654 0.324 RESID 124 (M): H 7.781 7.781 8.498 -0.717 RESID 125 (I): HA 4.234 4.234 3.682 0.552 RESID 125 (I): C 177.530 177.530 178.070 -0.540 RESID 125 (I): CA 63.450 63.450 65.269 -1.819 RESID 125 (I): CB 35.908 35.908 37.536 -1.629 RESID 126 (R): N 118.403 118.403 119.383 -0.980 RESID 126 (R): HA 4.105 4.105 3.977 0.128 RESID 126 (R): C 178.928 178.928 178.172 0.756 RESID 126 (R): CA 59.934 59.934 58.874 1.060 RESID 126 (R): CB 30.414 30.414 29.734 0.680 RESID 126 (R): H 8.555 8.555 7.613 0.942 RESID 127 (E): N 116.347 116.347 117.130 -0.783 RESID 127 (E): HA 4.039 4.039 4.207 -0.168 RESID 127 (E): C 176.941 176.941 177.778 -0.837 RESID 127 (E): CA 58.762 58.762 58.414 0.348 RESID 127 (E): CB 30.048 30.048 30.294 -0.246 RESID 127 (E): H 7.990 7.990 8.112 -0.122 RESID 128 (A): N 117.251 117.251 121.349 -4.098 RESID 128 (A): HA 4.456 4.456 4.143 0.313 RESID 128 (A): C 177.757 177.757 177.872 -0.115 RESID 128 (A): CA 51.730 51.730 53.817 -2.087 RESID 128 (A): CB 21.844 21.844 19.285 2.558 RESID 128 (A): H 7.126 7.126 8.018 -0.892 RESID 129 (D): N 117.909 117.909 117.578 0.331 RESID 129 (D): HA 4.502 4.502 4.447 0.055 RESID 129 (D): C 175.854 175.854 176.283 -0.429 RESID 129 (D): CA 54.074 54.074 55.447 -1.373 RESID 129 (D): CB 40.596 40.596 41.536 -0.940 RESID 129 (D): H 7.962 7.962 8.156 -0.194 RESID 130 (I): N 127.900 127.900 123.345 4.555 RESID 130 (I): C 177.995 177.995 176.800 1.195 RESID 130 (I): CA 63.450 63.450 62.266 1.185 RESID 130 (I): CB 38.838 38.838 38.746 0.092 RESID 130 (I): H 8.261 8.261 8.222 0.039 RESID 131 (D): N 116.678 116.678 118.497 -1.819 RESID 131 (D): HA 4.541 4.541 4.809 -0.268 RESID 131 (D): C 178.283 178.283 176.758 1.525 RESID 131 (D): CA 54.074 54.074 53.345 0.729 RESID 131 (D): CB 40.010 40.010 42.003 -1.993 RESID 131 (D): H 8.372 8.372 8.962 -0.590 RESID 132 (G): N 108.866 108.866 109.817 -0.951 RESID 132 (G): C 175.365 175.365 175.236 0.129 RESID 132 (G): CA 47.628 47.628 46.198 1.430 RESID 132 (G): H 7.679 7.679 8.539 -0.860 RESID 133 (D): N 120.968 120.968 119.764 1.204 RESID 133 (D): HA 4.493 4.493 4.599 -0.106 RESID 133 (D): C 177.582 177.582 177.802 -0.220 RESID 133 (D): CA 53.488 53.488 52.285 1.203 RESID 133 (D): CB 40.010 40.010 40.400 -0.390 RESID 133 (D): H 8.415 8.415 7.981 0.434 RESID 134 (G): N 112.821 112.821 107.962 4.859 RESID 134 (G): C 172.847 172.847 173.641 -0.794 RESID 134 (G): CA 45.870 45.870 46.068 -0.198 RESID 134 (G): H 10.300 10.300 8.711 1.589 RESID 135 (Q): N 115.391 115.391 118.237 -2.846 RESID 135 (Q): HA 5.003 5.003 4.740 0.263 RESID 135 (Q): C 175.019 175.019 174.905 0.114 RESID 135 (Q): CA 52.902 52.902 53.727 -0.825 RESID 135 (Q): CB 32.978 32.978 30.502 2.476 RESID 135 (Q): H 8.022 8.022 7.603 0.419 RESID 136 (V): N 125.596 125.596 124.593 1.003 RESID 136 (V): HA 5.134 5.134 4.210 0.924 RESID 136 (V): C 175.912 175.912 176.035 -0.123 RESID 136 (V): CA 61.613 61.613 60.888 0.725 RESID 136 (V): CB 33.694 33.694 32.645 1.049 RESID 136 (V): H 9.176 9.176 8.049 1.127 RESID 137 (N): N 129.229 129.229 124.637 4.592 RESID 137 (N): HA 5.371 5.371 4.453 0.918 RESID 137 (N): C 174.805 174.805 176.808 -2.003 RESID 137 (N): CA 51.144 51.144 52.747 -1.603 RESID 137 (N): CB 38.252 38.252 38.913 -0.661 RESID 137 (N): H 9.576 9.576 8.297 1.279 RESID 138 (Y): N 118.597 118.597 119.478 -0.881 RESID 138 (Y): C 176.119 176.119 177.720 -1.601 RESID 138 (Y): CA 62.278 62.278 62.182 0.096 RESID 138 (Y): CB 37.666 37.666 37.885 -0.218 RESID 138 (Y): H 8.268 8.268 8.533 -0.265 RESID 139 (E): N 118.441 118.441 120.153 -1.712 RESID 139 (E): HA 4.123 4.123 4.244 -0.121 RESID 139 (E): C 179.189 179.189 179.058 0.131 RESID 139 (E): CA 59.934 59.934 59.923 0.011 RESID 139 (E): CB 28.876 28.876 28.773 0.103 RESID 139 (E): H 8.087 8.087 9.003 -0.916 RESID 140 (E): N 120.992 120.992 117.741 3.251 RESID 140 (E): HA 3.914 3.914 4.084 -0.170 RESID 140 (E): C 179.328 179.328 179.022 0.306 RESID 140 (E): CA 58.762 58.762 59.298 -0.536 RESID 140 (E): CB 29.462 29.462 29.296 0.167 RESID 140 (E): H 7.761 7.761 8.896 -1.135 RESID 141 (F): N 123.798 123.798 118.998 4.800 RESID 141 (F): C 176.843 176.843 176.919 -0.076 RESID 141 (F): CA 61.692 61.692 60.661 1.031 RESID 141 (F): CB 39.917 39.917 40.030 -0.113 RESID 141 (F): H 8.529 8.529 7.557 0.972 RESID 142 (V): N 119.218 119.218 119.386 -0.168 RESID 142 (V): C 179.497 179.497 177.250 2.247 RESID 142 (V): CA 66.966 66.966 65.655 1.311 RESID 142 (V): CB 31.220 31.220 31.053 0.167 RESID 142 (V): H 8.672 8.672 8.878 -0.206 RESID 143 (Q): N 118.362 118.362 118.542 -0.180 RESID 143 (Q): HA 3.845 3.845 4.108 -0.263 RESID 143 (Q): C 177.881 177.881 177.438 0.443 RESID 143 (Q): CA 58.762 58.762 58.147 0.615 RESID 143 (Q): CB 27.704 27.704 29.094 -1.390 RESID 143 (Q): H 7.550 7.550 7.840 -0.290 RESID 144 (M): N 116.720 116.720 116.267 0.453 RESID 144 (M): C 177.803 177.803 177.174 0.629 RESID 144 (M): CA 56.418 56.418 57.064 -0.646 RESID 144 (M): CB 31.806 31.806 32.894 -1.088 RESID 144 (M): H 7.300 7.300 7.448 -0.148 RESID 145 (M): N 116.116 116.116 116.943 -0.827 RESID 145 (M): HA 4.115 4.115 4.145 -0.030 RESID 145 (M): C 177.203 177.203 176.954 0.249 RESID 145 (M): CA 56.418 56.418 55.589 0.829 RESID 145 (M): CB 31.806 31.806 32.802 -0.996 RESID 145 (M): H 7.732 7.732 7.203 0.529 RESID 146 (T): N 108.868 108.868 113.982 -5.114 RESID 146 (T): HA 4.288 4.288 4.110 0.178 RESID 146 (T): C 174.154 174.154 174.889 -0.735 RESID 146 (T): CA 61.692 61.692 62.846 -1.155 RESID 146 (T): CB 69.896 69.896 69.009 0.887 RESID 146 (T): H 7.649 7.649 8.184 -0.535 RESID 147 (A): N 126.934 126.934 125.418 1.516 RESID 147 (A): HA 4.287 4.287 4.278 0.009 RESID 147 (A): C 176.686 176.686 177.763 -1.077 RESID 147 (A): CA 52.902 52.902 51.958 0.944 RESID 147 (A): CB 18.914 18.914 19.181 -0.267 RESID 147 (A): H 7.546 7.546 7.658 -0.112 N HA C CA CB H RESID 80 (D): -0.098 ----- 0.218 0.564 0.207 0.144 RESID 81 (S): 1.209 -0.156 0.224 0.096 1.966 -0.098 RESID 82 (E): -0.553 0.317 0.411 -0.142 17.057 -0.347 RESID 83 (E): -0.243 ----- ----- 0.104 0.513 0.118 RESID 84 (E): ----- 0.097 -0.210 0.081 -0.022 ----- RESID 85 (I): 3.095 0.139 -0.397 0.089 -0.871 0.552 RESID 86 (R): 1.691 0.268 0.616 0.589 -0.031 0.285 RESID 87 (E): 0.959 -0.117 1.305 1.408 0.318 0.306 RESID 88 (A): -1.445 0.411 -2.519 0.416 -0.160 -0.202 RESID 89 (F): 0.476 0.695 -0.826 -0.276 0.757 0.644 RESID 90 (R): -2.599 -0.154 0.140 -0.988 -0.003 0.422 RESID 91 (V): 0.765 ----- -1.547 0.228 -0.207 0.314 RESID 92 (F): -2.452 0.419 -0.895 1.493 2.758 -0.945 RESID 93 (D): -3.405 -0.270 -0.197 -2.459 -0.536 -0.749 RESID 94 (K): 2.310 -0.109 0.442 -0.293 -0.016 -1.095 RESID 95 (D): -2.168 -0.062 1.373 -1.200 -0.510 0.456 RESID 96 (G): 1.313 ----- 0.157 0.821 ----- -0.384 RESID 97 (N): 1.505 -0.051 -0.462 0.529 -0.560 -0.424 RESID 98 (G): 5.319 ----- 0.025 -1.288 ----- 2.192 RESID 99 (Y): 1.294 ----- 0.498 -0.100 0.802 -0.982 RESID 100 (I): 5.725 ----- 0.347 1.690 1.611 1.422 RESID 101 (S): 2.061 0.108 0.222 -0.715 1.387 -0.109 RESID 102 (A): -2.615 -0.112 0.087 0.521 -0.735 0.477 RESID 103 (A): -1.636 -0.053 1.528 0.319 0.254 -0.231 RESID 104 (E): 2.075 -0.061 -0.051 0.330 -0.565 0.214 RESID 105 (L): 1.220 0.232 -0.511 0.429 0.408 1.085 RESID 106 (R): -0.077 0.096 -1.104 0.547 1.205 0.983 RESID 107 (H): 0.162 ----- 0.186 0.013 0.670 0.064 RESID 108 (V): 0.201 ----- 0.523 0.663 -0.160 0.135 RESID 109 (M): -2.917 0.185 0.569 -1.586 -1.896 -0.301 RESID 110 (T): 0.733 ----- 1.616 0.084 0.351 0.075 RESID 111 (N): 3.689 0.178 -0.607 0.545 -0.047 -0.037 RESID 112 (L): 0.609 0.200 -0.871 -1.251 -0.215 -0.348 RESID 113 (G): 3.886 ----- -0.592 0.706 ----- 0.206 RESID 114 (E): -1.551 0.157 -0.794 -1.634 0.203 -0.069 RESID 115 (K): 3.206 -0.149 -0.011 -0.351 0.114 0.169 RESID 116 (L): 7.597 0.127 1.224 0.706 2.056 0.460 RESID 117 (T): 5.931 0.180 0.442 -0.070 -1.119 1.191 RESID 118 (D): -3.489 ----- 0.438 -0.064 -1.096 -0.035 RESID 119 (E): 1.320 -0.028 -0.032 0.771 -0.389 -0.110 RESID 120 (E): -1.913 -0.141 1.370 0.500 0.511 0.569 RESID 121 (V): -0.459 -0.190 -0.266 -0.394 -0.238 -0.181 RESID 122 (D): 1.336 0.105 0.471 0.097 -0.153 0.268 RESID 123 (E): 0.610 -0.089 0.047 0.978 -0.311 0.666 RESID 124 (M): -1.883 ----- ----- 0.521 0.324 -0.717 RESID 125 (I): ----- 0.552 -0.540 -1.819 -1.629 ----- RESID 126 (R): -0.980 0.128 0.756 1.060 0.680 0.942 RESID 127 (E): -0.783 -0.168 -0.837 0.348 -0.246 -0.122 RESID 128 (A): -4.098 0.313 -0.115 -2.087 2.558 -0.892 RESID 129 (D): 0.331 0.055 -0.429 -1.373 -0.940 -0.194 RESID 130 (I): 4.555 ----- 1.195 1.185 0.092 0.039 RESID 131 (D): -1.819 -0.268 1.525 0.729 -1.993 -0.590 RESID 132 (G): -0.951 ----- 0.129 1.430 ----- -0.860 RESID 133 (D): 1.204 -0.106 -0.220 1.203 -0.390 0.434 RESID 134 (G): 4.859 ----- -0.794 -0.198 ----- 1.589 RESID 135 (Q): -2.846 0.263 0.114 -0.825 2.476 0.419 RESID 136 (V): 1.003 0.924 -0.123 0.725 1.049 1.127 RESID 137 (N): 4.592 0.918 -2.003 -1.603 -0.661 1.279 RESID 138 (Y): -0.881 ----- -1.601 0.096 -0.218 -0.265 RESID 139 (E): -1.712 -0.121 0.131 0.011 0.103 -0.916 RESID 140 (E): 3.251 -0.170 0.306 -0.536 0.167 -1.135 RESID 141 (F): 4.800 ----- -0.076 1.031 -0.113 0.972 RESID 142 (V): -0.168 ----- 2.247 1.311 0.167 -0.206 RESID 143 (Q): -0.180 -0.263 0.443 0.615 -1.390 -0.290 RESID 144 (M): 0.453 ----- 0.629 -0.646 -1.088 -0.148 RESID 145 (M): -0.827 -0.030 0.249 0.829 -0.996 0.529 RESID 146 (T): -5.114 0.178 -0.735 -1.155 0.887 -0.535 RESID 147 (A): 1.516 0.009 -1.077 0.944 -0.267 -0.112 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 67 Average Difference: -0.521 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 58 Average Difference: -0.124 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 67 Average Difference: -0.029 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 69 Average Difference: -0.069 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 2.346 ppm Count: 64 Average Difference: -0.334 +/- 2.340 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 67 Average Difference: -0.114 +/- 0.675 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 112.928 1.359 RESID 79 (T): HA 4.281 4.281 4.638 -0.357 RESID 79 (T): C 174.598 174.598 174.007 0.591 RESID 79 (T): CA 62.278 62.278 61.571 0.708 RESID 79 (T): CB 69.310 69.310 71.039 -1.729 RESID 79 (T): H 8.299 8.299 7.986 0.313 RESID 80 (D): N 122.311 122.311 121.141 1.170 RESID 80 (D): C 176.788 176.788 177.590 -0.802 RESID 80 (D): CA 54.660 54.660 54.596 0.064 RESID 80 (D): CB 41.182 41.182 41.335 -0.153 RESID 80 (D): H 8.447 8.447 8.693 -0.246 RESID 81 (S): N 116.934 116.934 115.633 1.301 RESID 81 (S): HA 4.022 4.022 4.020 0.002 RESID 81 (S): C 175.337 175.337 176.290 -0.953 RESID 81 (S): CA 58.762 58.762 60.755 -1.993 RESID 81 (S): CB 64.036 64.036 62.186 1.850 RESID 81 (S): H 8.351 8.351 8.285 0.066 RESID 82 (E): N 123.423 123.423 121.401 2.022 RESID 82 (E): HA 4.112 4.112 3.856 0.256 RESID 82 (E): C 178.067 178.067 178.067 0.000 RESID 82 (E): CA 59.348 59.348 59.375 -0.027 RESID 82 (E): CB 46.749 46.749 29.646 17.103 RESID 82 (E): H 8.588 8.588 8.508 0.080 RESID 83 (E): N 118.987 118.987 119.057 -0.070 RESID 83 (E): CA 59.348 59.348 59.276 0.072 RESID 83 (E): CB 29.462 29.462 29.210 0.252 RESID 83 (E): H 8.412 8.412 7.640 0.772 RESID 84 (E): HA 4.116 4.116 4.074 0.042 RESID 84 (E): C 178.969 178.969 179.148 -0.179 RESID 84 (E): CA 59.348 59.348 59.308 0.040 RESID 84 (E): CB 29.462 29.462 29.159 0.303 RESID 85 (I): N 121.839 121.839 118.998 2.841 RESID 85 (I): HA 3.917 3.917 3.758 0.159 RESID 85 (I): C 178.283 178.283 178.358 -0.075 RESID 85 (I): CA 65.208 65.208 65.383 -0.175 RESID 85 (I): CB 37.080 37.080 37.597 -0.517 RESID 85 (I): H 8.001 8.001 7.383 0.618 RESID 86 (R): N 121.328 121.328 119.089 2.239 RESID 86 (R): HA 4.260 4.260 3.931 0.329 RESID 86 (R): C 179.291 179.291 179.333 -0.042 RESID 86 (R): CA 59.934 59.934 59.612 0.322 RESID 86 (R): CB 29.462 29.462 29.862 -0.400 RESID 86 (R): H 8.544 8.544 7.570 0.974 RESID 87 (E): N 118.332 118.332 118.298 0.034 RESID 87 (E): HA 4.116 4.116 4.290 -0.174 RESID 87 (E): C 179.498 179.498 178.518 0.980 RESID 87 (E): CA 59.348 59.348 58.281 1.067 RESID 87 (E): CB 29.462 29.462 29.355 0.107 RESID 87 (E): H 8.225 8.225 7.827 0.398 RESID 88 (A): N 121.839 121.839 124.369 -2.530 RESID 88 (A): HA 4.243 4.243 4.145 0.098 RESID 88 (A): C 176.715 176.715 179.526 -2.811 RESID 88 (A): CA 55.246 55.246 55.475 -0.229 RESID 88 (A): CB 18.136 18.136 18.321 -0.185 RESID 88 (A): H 8.001 8.001 8.073 -0.072 RESID 89 (F): N 118.794 118.794 116.462 2.332 RESID 89 (F): HA 4.934 4.934 4.050 0.884 RESID 89 (F): C 177.370 177.370 178.280 -0.910 RESID 89 (F): CA 62.278 62.278 62.411 -0.133 RESID 89 (F): CB 39.424 39.424 38.551 0.873 RESID 89 (F): H 8.630 8.630 8.079 0.551 RESID 90 (R): N 115.837 115.837 117.894 -2.057 RESID 90 (R): HA 3.862 3.862 4.147 -0.285 RESID 90 (R): C 177.590 177.590 178.045 -0.455 RESID 90 (R): CA 58.762 58.762 57.879 0.883 RESID 90 (R): CB 30.048 30.048 29.439 0.609 RESID 90 (R): H 7.891 7.891 7.612 0.279 RESID 91 (V): N 118.382 118.382 118.528 -0.146 RESID 91 (V): C 176.343 176.343 178.309 -1.966 RESID 91 (V): CA 65.794 65.794 66.118 -0.324 RESID 91 (V): CB 31.220 31.220 31.770 -0.550 RESID 91 (V): H 7.407 7.407 8.097 -0.690 RESID 92 (F): N 114.257 114.257 117.881 -3.624 RESID 92 (F): HA 4.661 4.661 4.250 0.411 RESID 92 (F): C 176.378 176.378 177.143 -0.765 RESID 92 (F): CA 59.934 59.934 60.264 -0.330 RESID 92 (F): CB 41.182 41.182 38.863 2.319 RESID 92 (F): H 6.892 6.892 8.374 -1.482 RESID 93 (D): N 116.288 116.288 119.440 -3.152 RESID 93 (D): HA 4.617 4.617 4.774 -0.157 RESID 93 (D): C 177.695 177.695 177.624 0.071 RESID 93 (D): CA 51.730 51.730 53.868 -2.138 RESID 93 (D): CB 38.838 38.838 39.189 -0.351 RESID 93 (D): H 7.847 7.847 8.265 -0.418 RESID 94 (K): N 125.440 125.440 121.724 3.716 RESID 94 (K): HA 3.889 3.889 3.986 -0.097 RESID 94 (K): C 178.290 178.290 177.082 1.208 RESID 94 (K): CA 58.762 58.762 59.080 -0.318 RESID 94 (K): CB 32.392 32.392 32.570 -0.178 RESID 94 (K): H 7.662 7.662 8.498 -0.836 RESID 95 (D): N 114.292 114.292 116.797 -2.505 RESID 95 (D): HA 4.567 4.567 4.609 -0.042 RESID 95 (D): C 177.826 177.826 176.412 1.414 RESID 95 (D): CA 52.902 52.902 53.863 -0.961 RESID 95 (D): CB 39.424 39.424 39.625 -0.201 RESID 95 (D): H 8.336 8.336 8.233 0.103 RESID 96 (G): N 109.374 109.374 107.060 2.314 RESID 96 (G): C 175.145 175.145 174.946 0.199 RESID 96 (G): CA 47.042 47.042 46.356 0.686 RESID 96 (G): H 7.797 7.797 7.622 0.175 RESID 97 (N): N 119.964 119.964 117.701 2.263 RESID 97 (N): HA 4.670 4.670 4.535 0.135 RESID 97 (N): C 176.120 176.120 176.727 -0.607 RESID 97 (N): CA 52.316 52.316 53.816 -1.500 RESID 97 (N): CB 38.252 38.252 39.131 -0.879 RESID 97 (N): H 8.430 8.430 8.410 0.020 RESID 98 (G): N 112.726 112.726 106.781 5.945 RESID 98 (G): C 172.751 172.751 172.939 -0.188 RESID 98 (G): CA 44.698 44.698 45.643 -0.945 RESID 98 (G): H 10.638 10.638 9.294 1.344 RESID 99 (Y): N 116.415 116.415 117.092 -0.677 RESID 99 (Y): C 174.795 174.795 174.520 0.275 RESID 99 (Y): CA 56.418 56.418 55.623 0.795 RESID 99 (Y): CB 42.940 42.940 41.360 1.580 RESID 99 (Y): H 7.708 7.708 7.397 0.311 RESID 100 (I): N 127.488 127.488 123.048 4.440 RESID 100 (I): C 175.543 175.543 175.533 0.010 RESID 100 (I): CA 61.106 61.106 59.629 1.477 RESID 100 (I): CB 39.424 39.424 36.596 2.828 RESID 100 (I): H 10.197 10.197 8.876 1.321 RESID 101 (S): N 123.860 123.860 121.894 1.966 RESID 101 (S): HA 4.973 4.973 4.912 0.061 RESID 101 (S): C 175.300 175.300 175.335 -0.035 RESID 101 (S): CA 55.832 55.832 55.724 0.108 RESID 101 (S): CB 66.966 66.966 65.730 1.236 RESID 101 (S): H 8.998 8.998 8.682 0.316 RESID 102 (A): N 123.328 123.328 126.065 -2.737 RESID 102 (A): HA 3.938 3.938 4.142 -0.204 RESID 102 (A): C 179.324 179.324 178.891 0.433 RESID 102 (A): CA 55.832 55.832 55.138 0.694 RESID 102 (A): CB 17.742 17.742 18.687 -0.945 RESID 102 (A): H 9.377 9.377 9.037 0.340 RESID 103 (A): N 118.536 118.536 120.519 -1.983 RESID 103 (A): HA 4.054 4.054 3.923 0.131 RESID 103 (A): C 181.535 181.535 179.440 2.095 RESID 103 (A): CA 55.246 55.246 55.171 0.075 RESID 103 (A): CB 18.328 18.328 18.468 -0.140 RESID 103 (A): H 8.317 8.317 7.767 0.550 RESID 104 (E): N 120.419 120.419 118.513 1.906 RESID 104 (E): HA 4.033 4.033 4.108 -0.075 RESID 104 (E): C 178.950 178.950 178.962 -0.012 RESID 104 (E): CA 59.348 59.348 59.346 0.002 RESID 104 (E): CB 28.876 28.876 29.294 -0.418 RESID 104 (E): H 7.977 7.977 8.116 -0.139 RESID 105 (L): N 120.658 120.658 119.152 1.506 RESID 105 (L): HA 4.178 4.178 4.166 0.012 RESID 105 (L): C 178.402 178.402 179.031 -0.629 RESID 105 (L): CA 58.176 58.176 57.898 0.278 RESID 105 (L): CB 41.768 41.768 41.433 0.335 RESID 105 (L): H 8.500 8.500 7.357 1.143 RESID 106 (R): N 117.807 117.807 117.586 0.221 RESID 106 (R): HA 4.042 4.042 3.929 0.113 RESID 106 (R): C 177.506 177.506 178.715 -1.209 RESID 106 (R): CA 59.934 59.934 59.096 0.837 RESID 106 (R): CB 30.634 30.634 29.411 1.223 RESID 106 (R): H 8.727 8.727 7.479 1.248 RESID 107 (H): N 119.849 119.849 119.451 0.398 RESID 107 (H): C 177.862 177.862 177.811 0.051 RESID 107 (H): CA 59.934 59.934 59.084 0.850 RESID 107 (H): CB 30.634 30.634 29.918 0.716 RESID 107 (H): H 8.030 8.030 7.623 0.407 RESID 108 (V): N 119.784 119.784 120.788 -1.004 RESID 108 (V): C 178.437 178.437 177.815 0.622 RESID 108 (V): CA 66.966 66.966 65.699 1.267 RESID 108 (V): CB 31.806 31.806 31.113 0.693 RESID 108 (V): H 8.322 8.322 8.477 -0.155 RESID 109 (M): N 115.699 115.699 117.355 -1.656 RESID 109 (M): HA 4.343 4.343 4.116 0.227 RESID 109 (M): C 179.296 179.296 178.270 1.026 RESID 109 (M): CA 57.004 57.004 59.046 -2.042 RESID 109 (M): CB 29.462 29.462 31.208 -1.746 RESID 109 (M): H 8.397 8.397 8.343 0.054 RESID 110 (T): N 116.362 116.362 116.293 0.069 RESID 110 (T): C 178.290 178.290 176.486 1.804 RESID 110 (T): CA 66.380 66.380 66.855 -0.475 RESID 110 (T): CB 68.724 68.724 68.240 0.484 RESID 110 (T): H 8.296 8.296 7.662 0.634 RESID 111 (N): N 122.809 122.809 119.919 2.890 RESID 111 (N): HA 4.619 4.619 4.508 0.111 RESID 111 (N): C 176.698 176.698 177.525 -0.827 RESID 111 (N): CA 55.832 55.832 55.636 0.195 RESID 111 (N): CB 38.252 38.252 38.696 -0.444 RESID 111 (N): H 7.936 7.936 8.098 -0.162 RESID 112 (L): N 118.523 118.523 117.793 0.730 RESID 112 (L): HA 4.322 4.322 4.089 0.233 RESID 112 (L): C 177.205 177.205 177.959 -0.754 RESID 112 (L): CA 55.246 55.246 56.568 -1.322 RESID 112 (L): CB 42.354 42.354 42.493 -0.139 RESID 112 (L): H 7.815 7.815 8.307 -0.492 RESID 113 (G): N 107.203 107.203 103.178 4.025 RESID 113 (G): C 174.354 174.354 174.939 -0.585 RESID 113 (G): CA 45.284 45.284 44.605 0.679 RESID 113 (G): H 7.853 7.853 7.676 0.177 RESID 114 (E): N 120.199 120.199 120.998 -0.799 RESID 114 (E): HA 4.435 4.435 4.337 0.098 RESID 114 (E): C 175.359 175.359 176.155 -0.796 RESID 114 (E): CA 54.660 54.660 56.145 -1.486 RESID 114 (E): CB 30.634 30.634 30.265 0.369 RESID 114 (E): H 7.909 7.909 7.978 -0.069 RESID 115 (K): N 124.425 124.425 120.372 4.053 RESID 115 (K): HA 4.372 4.372 4.569 -0.197 RESID 115 (K): C 175.464 175.464 175.641 -0.177 RESID 115 (K): CA 55.246 55.246 54.736 0.510 RESID 115 (K): CB 31.806 31.806 31.215 0.591 RESID 115 (K): H 8.642 8.642 8.511 0.131 RESID 116 (L): N 125.258 125.258 121.543 3.715 RESID 116 (L): HA 4.742 4.742 4.320 0.422 RESID 116 (L): C 178.351 178.351 177.576 0.775 RESID 116 (L): CA 54.074 54.074 54.756 -0.682 RESID 116 (L): CB 44.112 44.112 42.410 1.702 RESID 116 (L): H 8.102 8.102 7.615 0.487 RESID 117 (T): N 114.811 114.811 115.029 -0.218 RESID 117 (T): HA 4.744 4.744 4.575 0.169 RESID 117 (T): C 175.522 175.522 174.603 0.919 RESID 117 (T): CA 60.520 60.520 60.784 -0.264 RESID 117 (T): CB 71.068 71.068 71.646 -0.578 RESID 117 (T): H 9.297 9.297 8.202 1.095 RESID 118 (D): N 121.232 121.232 125.000 -3.768 RESID 118 (D): C 178.644 178.644 177.913 0.731 RESID 118 (D): CA 57.590 57.590 58.090 -0.500 RESID 118 (D): CB 39.424 39.424 40.724 -1.300 RESID 118 (D): H 8.967 8.967 8.973 -0.006 RESID 119 (E): N 119.357 119.357 118.343 1.014 RESID 119 (E): HA 4.051 4.051 4.109 -0.058 RESID 119 (E): C 178.847 178.847 179.158 -0.311 RESID 119 (E): CA 59.934 59.934 59.571 0.363 RESID 119 (E): CB 28.876 28.876 29.300 -0.424 RESID 119 (E): H 8.679 8.679 8.728 -0.049 RESID 120 (E): N 118.761 118.761 119.616 -0.855 RESID 120 (E): HA 4.003 4.003 4.098 -0.095 RESID 120 (E): C 179.996 179.996 179.083 0.913 RESID 120 (E): CA 59.348 59.348 59.233 0.115 RESID 120 (E): CB 30.048 30.048 29.617 0.431 RESID 120 (E): H 7.998 7.998 8.271 -0.273 RESID 121 (V): N 121.165 121.165 121.513 -0.348 RESID 121 (V): HA 3.439 3.439 3.524 -0.085 RESID 121 (V): C 177.489 177.489 177.490 -0.001 RESID 121 (V): CA 66.966 66.966 67.431 -0.465 RESID 121 (V): CB 31.220 31.220 31.819 -0.599 RESID 121 (V): H 8.051 8.051 8.374 -0.323 RESID 122 (D): N 119.507 119.507 118.491 1.016 RESID 122 (D): HA 4.338 4.338 4.278 0.060 RESID 122 (D): C 179.226 179.226 178.804 0.422 RESID 122 (D): CA 57.590 57.590 57.486 0.104 RESID 122 (D): CB 40.596 40.596 40.704 -0.108 RESID 122 (D): H 8.092 8.092 7.968 0.124 RESID 123 (E): N 119.871 119.871 119.206 0.665 RESID 123 (E): HA 4.033 4.033 4.067 -0.034 RESID 123 (E): C 178.612 178.612 178.825 -0.213 RESID 123 (E): CA 59.348 59.348 58.536 0.812 RESID 123 (E): CB 29.462 29.462 29.701 -0.239 RESID 123 (E): H 8.131 8.131 7.637 0.494 RESID 124 (M): N 119.395 119.395 121.393 -1.998 RESID 124 (M): CA 60.520 60.520 58.729 1.791 RESID 124 (M): CB 32.978 32.978 32.241 0.737 RESID 124 (M): H 7.781 7.781 8.501 -0.720 RESID 125 (I): HA 4.234 4.234 3.631 0.603 RESID 125 (I): C 177.530 177.530 177.821 -0.291 RESID 125 (I): CA 63.450 63.450 65.387 -1.937 RESID 125 (I): CB 35.908 35.908 37.511 -1.603 RESID 126 (R): N 118.403 118.403 119.267 -0.864 RESID 126 (R): HA 4.105 4.105 3.931 0.174 RESID 126 (R): C 178.928 178.928 178.156 0.772 RESID 126 (R): CA 59.934 59.934 59.122 0.812 RESID 126 (R): CB 30.414 30.414 29.664 0.750 RESID 126 (R): H 8.555 8.555 7.627 0.928 RESID 127 (E): N 116.347 116.347 117.112 -0.765 RESID 127 (E): HA 4.039 4.039 4.160 -0.121 RESID 127 (E): C 176.941 176.941 177.925 -0.984 RESID 127 (E): CA 58.762 58.762 58.497 0.265 RESID 127 (E): CB 30.048 30.048 30.076 -0.028 RESID 127 (E): H 7.990 7.990 7.888 0.102 RESID 128 (A): N 117.251 117.251 121.312 -4.061 RESID 128 (A): HA 4.456 4.456 4.142 0.314 RESID 128 (A): C 177.757 177.757 178.050 -0.293 RESID 128 (A): CA 51.730 51.730 53.714 -1.984 RESID 128 (A): CB 21.844 21.844 19.208 2.636 RESID 128 (A): H 7.126 7.126 7.696 -0.570 RESID 129 (D): N 117.909 117.909 118.077 -0.168 RESID 129 (D): HA 4.502 4.502 4.444 0.058 RESID 129 (D): C 175.854 175.854 176.068 -0.214 RESID 129 (D): CA 54.074 54.074 55.563 -1.489 RESID 129 (D): CB 40.596 40.596 41.345 -0.749 RESID 129 (D): H 7.962 7.962 8.350 -0.388 RESID 130 (I): N 127.900 127.900 123.895 4.005 RESID 130 (I): C 177.995 177.995 176.761 1.234 RESID 130 (I): CA 63.450 63.450 61.924 1.526 RESID 130 (I): CB 38.838 38.838 38.685 0.152 RESID 130 (I): H 8.261 8.261 8.212 0.049 RESID 131 (D): N 116.678 116.678 118.502 -1.824 RESID 131 (D): HA 4.541 4.541 4.756 -0.215 RESID 131 (D): C 178.283 178.283 177.088 1.195 RESID 131 (D): CA 54.074 54.074 54.115 -0.041 RESID 131 (D): CB 40.010 40.010 41.257 -1.247 RESID 131 (D): H 8.372 8.372 8.411 -0.039 RESID 132 (G): N 108.866 108.866 109.525 -0.659 RESID 132 (G): C 175.365 175.365 174.717 0.648 RESID 132 (G): CA 47.628 47.628 46.152 1.476 RESID 132 (G): H 7.679 7.679 8.799 -1.120 RESID 133 (D): N 120.968 120.968 118.786 2.182 RESID 133 (D): HA 4.493 4.493 4.662 -0.169 RESID 133 (D): C 177.582 177.582 177.404 0.178 RESID 133 (D): CA 53.488 53.488 52.659 0.829 RESID 133 (D): CB 40.010 40.010 40.392 -0.382 RESID 133 (D): H 8.415 8.415 8.281 0.134 RESID 134 (G): N 112.821 112.821 108.667 4.154 RESID 134 (G): C 172.847 172.847 173.622 -0.775 RESID 134 (G): CA 45.870 45.870 45.987 -0.117 RESID 134 (G): H 10.300 10.300 8.294 2.006 RESID 135 (Q): N 115.391 115.391 116.780 -1.389 RESID 135 (Q): HA 5.003 5.003 5.319 -0.316 RESID 135 (Q): C 175.019 175.019 173.996 1.023 RESID 135 (Q): CA 52.902 52.902 54.325 -1.423 RESID 135 (Q): CB 32.978 32.978 33.978 -1.000 RESID 135 (Q): H 8.022 8.022 7.445 0.577 RESID 136 (V): N 125.596 125.596 117.915 7.681 RESID 136 (V): HA 5.134 5.134 4.776 0.358 RESID 136 (V): C 175.912 175.912 174.723 1.189 RESID 136 (V): CA 61.613 61.613 59.792 1.821 RESID 136 (V): CB 33.694 33.694 35.056 -1.362 RESID 136 (V): H 9.176 9.176 8.306 0.870 RESID 137 (N): N 129.229 129.229 124.356 4.873 RESID 137 (N): HA 5.371 5.371 4.345 1.026 RESID 137 (N): C 174.805 174.805 176.600 -1.795 RESID 137 (N): CA 51.144 51.144 54.022 -2.878 RESID 137 (N): CB 38.252 38.252 38.736 -0.484 RESID 137 (N): H 9.576 9.576 8.203 1.373 RESID 138 (Y): N 118.597 118.597 118.822 -0.225 RESID 138 (Y): C 176.119 176.119 177.800 -1.681 RESID 138 (Y): CA 62.278 62.278 61.983 0.295 RESID 138 (Y): CB 37.666 37.666 37.719 -0.053 RESID 138 (Y): H 8.268 8.268 8.394 -0.126 RESID 139 (E): N 118.441 118.441 120.388 -1.947 RESID 139 (E): HA 4.123 4.123 4.115 0.008 RESID 139 (E): C 179.189 179.189 178.898 0.291 RESID 139 (E): CA 59.934 59.934 60.212 -0.278 RESID 139 (E): CB 28.876 28.876 28.932 -0.056 RESID 139 (E): H 8.087 8.087 8.946 -0.859 RESID 140 (E): N 120.992 120.992 117.721 3.271 RESID 140 (E): HA 3.914 3.914 4.085 -0.171 RESID 140 (E): C 179.328 179.328 178.742 0.586 RESID 140 (E): CA 58.762 58.762 59.268 -0.506 RESID 140 (E): CB 29.462 29.462 29.301 0.161 RESID 140 (E): H 7.761 7.761 8.828 -1.067 RESID 141 (F): N 123.798 123.798 119.465 4.333 RESID 141 (F): C 176.843 176.843 177.005 -0.162 RESID 141 (F): CA 61.692 61.692 60.240 1.452 RESID 141 (F): CB 39.917 39.917 40.047 -0.130 RESID 141 (F): H 8.529 8.529 7.428 1.101 RESID 142 (V): N 119.218 119.218 119.904 -0.686 RESID 142 (V): C 179.497 179.497 177.395 2.102 RESID 142 (V): CA 66.966 66.966 65.801 1.165 RESID 142 (V): CB 31.220 31.220 31.854 -0.634 RESID 142 (V): H 8.672 8.672 9.048 -0.376 RESID 143 (Q): N 118.362 118.362 119.104 -0.742 RESID 143 (Q): HA 3.845 3.845 3.950 -0.105 RESID 143 (Q): C 177.881 177.881 178.243 -0.362 RESID 143 (Q): CA 58.762 58.762 58.992 -0.230 RESID 143 (Q): CB 27.704 27.704 28.813 -1.109 RESID 143 (Q): H 7.550 7.550 7.995 -0.445 RESID 144 (M): N 116.720 116.720 116.361 0.359 RESID 144 (M): C 177.803 177.803 178.338 -0.535 RESID 144 (M): CA 56.418 56.418 57.144 -0.726 RESID 144 (M): CB 31.806 31.806 31.599 0.207 RESID 144 (M): H 7.300 7.300 7.729 -0.429 RESID 145 (M): N 116.116 116.116 117.911 -1.795 RESID 145 (M): HA 4.115 4.115 3.896 0.219 RESID 145 (M): C 177.203 177.203 177.664 -0.461 RESID 145 (M): CA 56.418 56.418 58.291 -1.873 RESID 145 (M): CB 31.806 31.806 32.583 -0.777 RESID 145 (M): H 7.732 7.732 7.491 0.241 RESID 146 (T): N 108.868 108.868 109.627 -0.759 RESID 146 (T): HA 4.288 4.288 4.253 0.035 RESID 146 (T): C 174.154 174.154 175.645 -1.491 RESID 146 (T): CA 61.692 61.692 63.225 -1.533 RESID 146 (T): CB 69.896 69.896 69.290 0.606 RESID 146 (T): H 7.649 7.649 7.765 -0.116 RESID 147 (A): N 126.934 126.934 124.793 2.141 RESID 147 (A): HA 4.287 4.287 4.220 0.067 RESID 147 (A): C 176.686 176.686 176.576 0.110 RESID 147 (A): CA 52.902 52.902 51.979 0.923 RESID 147 (A): CB 18.914 18.914 18.110 0.804 RESID 147 (A): H 7.546 7.546 7.533 0.013 N HA C CA CB H RESID 80 (D): 1.170 ----- -0.802 0.064 -0.153 -0.246 RESID 81 (S): 1.301 0.002 -0.953 -1.993 1.850 0.066 RESID 82 (E): 2.022 0.256 0.000 -0.027 17.103 0.080 RESID 83 (E): -0.070 ----- ----- 0.072 0.252 0.772 RESID 84 (E): ----- 0.042 -0.179 0.040 0.303 ----- RESID 85 (I): 2.841 0.159 -0.075 -0.175 -0.517 0.618 RESID 86 (R): 2.239 0.329 -0.042 0.322 -0.400 0.974 RESID 87 (E): 0.034 -0.174 0.980 1.067 0.107 0.398 RESID 88 (A): -2.530 0.098 -2.811 -0.229 -0.185 -0.072 RESID 89 (F): 2.332 0.884 -0.910 -0.133 0.873 0.551 RESID 90 (R): -2.057 -0.285 -0.455 0.883 0.609 0.279 RESID 91 (V): -0.146 ----- -1.966 -0.324 -0.550 -0.690 RESID 92 (F): -3.624 0.411 -0.765 -0.330 2.319 -1.482 RESID 93 (D): -3.152 -0.157 0.071 -2.138 -0.351 -0.418 RESID 94 (K): 3.716 -0.097 1.208 -0.318 -0.178 -0.836 RESID 95 (D): -2.505 -0.042 1.414 -0.961 -0.201 0.103 RESID 96 (G): 2.314 ----- 0.199 0.686 ----- 0.175 RESID 97 (N): 2.263 0.135 -0.607 -1.500 -0.879 0.020 RESID 98 (G): 5.945 ----- -0.188 -0.945 ----- 1.344 RESID 99 (Y): -0.677 ----- 0.275 0.795 1.580 0.311 RESID 100 (I): 4.440 ----- 0.010 1.477 2.828 1.321 RESID 101 (S): 1.966 0.061 -0.035 0.108 1.236 0.316 RESID 102 (A): -2.737 -0.204 0.433 0.694 -0.945 0.340 RESID 103 (A): -1.983 0.131 2.095 0.075 -0.140 0.550 RESID 104 (E): 1.906 -0.075 -0.012 0.002 -0.418 -0.139 RESID 105 (L): 1.506 0.012 -0.629 0.278 0.335 1.143 RESID 106 (R): 0.221 0.113 -1.209 0.837 1.223 1.248 RESID 107 (H): 0.398 ----- 0.051 0.850 0.716 0.407 RESID 108 (V): -1.004 ----- 0.622 1.267 0.693 -0.155 RESID 109 (M): -1.656 0.227 1.026 -2.042 -1.746 0.054 RESID 110 (T): 0.069 ----- 1.804 -0.475 0.484 0.634 RESID 111 (N): 2.890 0.111 -0.827 0.195 -0.444 -0.162 RESID 112 (L): 0.730 0.233 -0.754 -1.322 -0.139 -0.492 RESID 113 (G): 4.025 ----- -0.585 0.679 ----- 0.177 RESID 114 (E): -0.799 0.098 -0.796 -1.486 0.369 -0.069 RESID 115 (K): 4.053 -0.197 -0.177 0.510 0.591 0.131 RESID 116 (L): 3.715 0.422 0.775 -0.682 1.702 0.487 RESID 117 (T): -0.218 0.169 0.919 -0.264 -0.578 1.095 RESID 118 (D): -3.768 ----- 0.731 -0.500 -1.300 -0.006 RESID 119 (E): 1.014 -0.058 -0.311 0.363 -0.424 -0.049 RESID 120 (E): -0.855 -0.095 0.913 0.115 0.431 -0.273 RESID 121 (V): -0.348 -0.085 -0.001 -0.465 -0.599 -0.323 RESID 122 (D): 1.016 0.060 0.422 0.104 -0.108 0.124 RESID 123 (E): 0.665 -0.034 -0.213 0.812 -0.239 0.494 RESID 124 (M): -1.998 ----- ----- 1.791 0.737 -0.720 RESID 125 (I): ----- 0.603 -0.291 -1.937 -1.603 ----- RESID 126 (R): -0.864 0.174 0.772 0.812 0.750 0.928 RESID 127 (E): -0.765 -0.121 -0.984 0.265 -0.028 0.102 RESID 128 (A): -4.061 0.314 -0.293 -1.984 2.636 -0.570 RESID 129 (D): -0.168 0.058 -0.214 -1.489 -0.749 -0.388 RESID 130 (I): 4.005 ----- 1.234 1.526 0.152 0.049 RESID 131 (D): -1.824 -0.215 1.195 -0.041 -1.247 -0.039 RESID 132 (G): -0.659 ----- 0.648 1.476 ----- -1.120 RESID 133 (D): 2.182 -0.169 0.178 0.829 -0.382 0.134 RESID 134 (G): 4.154 ----- -0.775 -0.117 ----- 2.006 RESID 135 (Q): -1.389 -0.316 1.023 -1.423 -1.000 0.577 RESID 136 (V): 7.681 0.358 1.189 1.821 -1.362 0.870 RESID 137 (N): 4.873 1.026 -1.795 -2.878 -0.484 1.373 RESID 138 (Y): -0.225 ----- -1.681 0.295 -0.053 -0.126 RESID 139 (E): -1.947 0.008 0.291 -0.278 -0.056 -0.859 RESID 140 (E): 3.271 -0.171 0.586 -0.506 0.161 -1.067 RESID 141 (F): 4.333 ----- -0.162 1.452 -0.130 1.101 RESID 142 (V): -0.686 ----- 2.102 1.165 -0.634 -0.376 RESID 143 (Q): -0.742 -0.105 -0.362 -0.230 -1.109 -0.445 RESID 144 (M): 0.359 ----- -0.535 -0.726 0.207 -0.429 RESID 145 (M): -1.795 0.219 -0.461 -1.873 -0.777 0.241 RESID 146 (T): -0.759 0.035 -1.491 -1.533 0.606 -0.116 RESID 147 (A): 2.141 0.067 0.110 0.923 0.804 0.013 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 67 Average Difference: -0.644 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 58 Average Difference: -0.113 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 67 Average Difference: 0.007 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 69 Average Difference: 0.086 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 2.346 ppm Count: 64 Average Difference: -0.310 +/- 2.343 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 67 Average Difference: -0.153 +/- 0.655 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 116.664 -2.377 RESID 79 (T): HA 4.281 4.281 4.540 -0.259 RESID 79 (T): C 174.598 174.598 173.608 0.990 RESID 79 (T): CA 62.278 62.278 61.704 0.574 RESID 79 (T): CB 69.310 69.310 70.263 -0.952 RESID 79 (T): H 8.299 8.299 7.919 0.380 RESID 80 (D): N 122.311 122.311 123.725 -1.414 RESID 80 (D): C 176.788 176.788 176.481 0.307 RESID 80 (D): CA 54.660 54.660 53.846 0.814 RESID 80 (D): CB 41.182 41.182 41.073 0.109 RESID 80 (D): H 8.447 8.447 8.539 -0.092 RESID 81 (S): N 116.934 116.934 117.257 -0.323 RESID 81 (S): HA 4.022 4.022 4.620 -0.598 RESID 81 (S): C 175.337 175.337 174.642 0.695 RESID 81 (S): CA 58.762 58.762 57.141 1.621 RESID 81 (S): CB 64.036 64.036 62.886 1.151 RESID 81 (S): H 8.351 8.351 7.821 0.530 RESID 82 (E): N 123.423 123.423 123.141 0.282 RESID 82 (E): HA 4.112 4.112 3.868 0.244 RESID 82 (E): C 178.067 178.067 177.690 0.377 RESID 82 (E): CA 59.348 59.348 60.148 -0.800 RESID 82 (E): CB 46.749 46.749 29.418 17.331 RESID 82 (E): H 8.588 8.588 8.656 -0.068 RESID 83 (E): N 118.987 118.987 117.225 1.762 RESID 83 (E): CA 59.348 59.348 58.821 0.527 RESID 83 (E): CB 29.462 29.462 28.725 0.737 RESID 83 (E): H 8.412 8.412 8.621 -0.209 RESID 84 (E): HA 4.116 4.116 4.024 0.092 RESID 84 (E): C 178.969 178.969 179.330 -0.361 RESID 84 (E): CA 59.348 59.348 58.957 0.391 RESID 84 (E): CB 29.462 29.462 29.369 0.093 RESID 85 (I): N 121.839 121.839 119.152 2.687 RESID 85 (I): HA 3.917 3.917 3.491 0.426 RESID 85 (I): C 178.283 178.283 178.107 0.176 RESID 85 (I): CA 65.208 65.208 65.053 0.155 RESID 85 (I): CB 37.080 37.080 37.574 -0.494 RESID 85 (I): H 8.001 8.001 7.564 0.437 RESID 86 (R): N 121.328 121.328 119.091 2.237 RESID 86 (R): HA 4.260 4.260 4.005 0.255 RESID 86 (R): C 179.291 179.291 178.340 0.951 RESID 86 (R): CA 59.934 59.934 59.621 0.313 RESID 86 (R): CB 29.462 29.462 29.734 -0.272 RESID 86 (R): H 8.544 8.544 7.613 0.931 RESID 87 (E): N 118.332 118.332 117.794 0.538 RESID 87 (E): HA 4.116 4.116 4.172 -0.056 RESID 87 (E): C 179.498 179.498 177.958 1.540 RESID 87 (E): CA 59.348 59.348 57.995 1.353 RESID 87 (E): CB 29.462 29.462 29.181 0.281 RESID 87 (E): H 8.225 8.225 7.672 0.553 RESID 88 (A): N 121.839 121.839 122.998 -1.159 RESID 88 (A): HA 4.243 4.243 4.197 0.046 RESID 88 (A): C 176.715 176.715 179.589 -2.874 RESID 88 (A): CA 55.246 55.246 54.950 0.296 RESID 88 (A): CB 18.136 18.136 18.281 -0.145 RESID 88 (A): H 8.001 8.001 7.989 0.012 RESID 89 (F): N 118.794 118.794 117.251 1.543 RESID 89 (F): HA 4.934 4.934 4.231 0.703 RESID 89 (F): C 177.370 177.370 178.389 -1.019 RESID 89 (F): CA 62.278 62.278 61.336 0.942 RESID 89 (F): CB 39.424 39.424 37.947 1.477 RESID 89 (F): H 8.630 8.630 7.052 1.578 RESID 90 (R): N 115.837 115.837 117.217 -1.380 RESID 90 (R): HA 3.862 3.862 4.139 -0.277 RESID 90 (R): C 177.590 177.590 178.127 -0.537 RESID 90 (R): CA 58.762 58.762 57.720 1.042 RESID 90 (R): CB 30.048 30.048 29.336 0.712 RESID 90 (R): H 7.891 7.891 7.614 0.277 RESID 91 (V): N 118.382 118.382 118.752 -0.370 RESID 91 (V): C 176.343 176.343 177.636 -1.293 RESID 91 (V): CA 65.794 65.794 65.729 0.065 RESID 91 (V): CB 31.220 31.220 31.636 -0.416 RESID 91 (V): H 7.407 7.407 7.695 -0.288 RESID 92 (F): N 114.257 114.257 116.310 -2.053 RESID 92 (F): HA 4.661 4.661 4.272 0.389 RESID 92 (F): C 176.378 176.378 177.473 -1.095 RESID 92 (F): CA 59.934 59.934 60.474 -0.540 RESID 92 (F): CB 41.182 41.182 38.958 2.224 RESID 92 (F): H 6.892 6.892 7.801 -0.909 RESID 93 (D): N 116.288 116.288 119.301 -3.013 RESID 93 (D): HA 4.617 4.617 4.713 -0.096 RESID 93 (D): C 177.695 177.695 177.144 0.551 RESID 93 (D): CA 51.730 51.730 53.471 -1.741 RESID 93 (D): CB 38.838 38.838 38.852 -0.014 RESID 93 (D): H 7.847 7.847 8.473 -0.626 RESID 94 (K): N 125.440 125.440 120.746 4.694 RESID 94 (K): HA 3.889 3.889 3.995 -0.106 RESID 94 (K): C 178.290 178.290 177.010 1.280 RESID 94 (K): CA 58.762 58.762 59.059 -0.298 RESID 94 (K): CB 32.392 32.392 32.577 -0.185 RESID 94 (K): H 7.662 7.662 8.397 -0.735 RESID 95 (D): N 114.292 114.292 116.797 -2.505 RESID 95 (D): HA 4.567 4.567 4.635 -0.068 RESID 95 (D): C 177.826 177.826 175.968 1.858 RESID 95 (D): CA 52.902 52.902 54.218 -1.316 RESID 95 (D): CB 39.424 39.424 39.565 -0.141 RESID 95 (D): H 8.336 8.336 8.181 0.155 RESID 96 (G): N 109.374 109.374 106.888 2.486 RESID 96 (G): C 175.145 175.145 174.910 0.235 RESID 96 (G): CA 47.042 47.042 46.230 0.812 RESID 96 (G): H 7.797 7.797 7.293 0.504 RESID 97 (N): N 119.964 119.964 118.885 1.079 RESID 97 (N): HA 4.670 4.670 4.590 0.080 RESID 97 (N): C 176.120 176.120 176.625 -0.505 RESID 97 (N): CA 52.316 52.316 53.231 -0.915 RESID 97 (N): CB 38.252 38.252 39.482 -1.230 RESID 97 (N): H 8.430 8.430 8.470 -0.040 RESID 98 (G): N 112.726 112.726 107.433 5.293 RESID 98 (G): C 172.751 172.751 172.816 -0.065 RESID 98 (G): CA 44.698 44.698 45.566 -0.868 RESID 98 (G): H 10.638 10.638 8.984 1.654 RESID 99 (Y): N 116.415 116.415 116.298 0.117 RESID 99 (Y): C 174.795 174.795 174.279 0.516 RESID 99 (Y): CA 56.418 56.418 56.946 -0.528 RESID 99 (Y): CB 42.940 42.940 41.654 1.286 RESID 99 (Y): H 7.708 7.708 7.346 0.362 RESID 100 (I): N 127.488 127.488 123.547 3.941 RESID 100 (I): C 175.543 175.543 175.551 -0.008 RESID 100 (I): CA 61.106 61.106 60.009 1.097 RESID 100 (I): CB 39.424 39.424 37.719 1.705 RESID 100 (I): H 10.197 10.197 8.818 1.379 RESID 101 (S): N 123.860 123.860 122.357 1.503 RESID 101 (S): HA 4.973 4.973 5.062 -0.089 RESID 101 (S): C 175.300 175.300 175.470 -0.170 RESID 101 (S): CA 55.832 55.832 56.892 -1.060 RESID 101 (S): CB 66.966 66.966 65.451 1.515 RESID 101 (S): H 8.998 8.998 8.724 0.274 RESID 102 (A): N 123.328 123.328 125.980 -2.652 RESID 102 (A): HA 3.938 3.938 4.111 -0.173 RESID 102 (A): C 179.324 179.324 179.278 0.046 RESID 102 (A): CA 55.832 55.832 55.322 0.510 RESID 102 (A): CB 17.742 17.742 18.597 -0.855 RESID 102 (A): H 9.377 9.377 8.986 0.391 RESID 103 (A): N 118.536 118.536 120.439 -1.903 RESID 103 (A): HA 4.054 4.054 4.162 -0.108 RESID 103 (A): C 181.535 181.535 179.913 1.622 RESID 103 (A): CA 55.246 55.246 54.967 0.279 RESID 103 (A): CB 18.328 18.328 18.144 0.184 RESID 103 (A): H 8.317 8.317 8.500 -0.183 RESID 104 (E): N 120.419 120.419 118.486 1.933 RESID 104 (E): HA 4.033 4.033 4.065 -0.032 RESID 104 (E): C 178.950 178.950 179.131 -0.181 RESID 104 (E): CA 59.348 59.348 59.329 0.019 RESID 104 (E): CB 28.876 28.876 29.351 -0.475 RESID 104 (E): H 7.977 7.977 7.936 0.041 RESID 105 (L): N 120.658 120.658 119.217 1.441 RESID 105 (L): HA 4.178 4.178 4.343 -0.165 RESID 105 (L): C 178.402 178.402 179.148 -0.746 RESID 105 (L): CA 58.176 58.176 57.999 0.177 RESID 105 (L): CB 41.768 41.768 41.455 0.313 RESID 105 (L): H 8.500 8.500 7.385 1.115 RESID 106 (R): N 117.807 117.807 117.458 0.349 RESID 106 (R): HA 4.042 4.042 4.016 0.026 RESID 106 (R): C 177.506 177.506 178.755 -1.249 RESID 106 (R): CA 59.934 59.934 59.285 0.649 RESID 106 (R): CB 30.634 30.634 29.413 1.220 RESID 106 (R): H 8.727 8.727 7.674 1.053 RESID 107 (H): N 119.849 119.849 120.347 -0.498 RESID 107 (H): C 177.862 177.862 177.577 0.285 RESID 107 (H): CA 59.934 59.934 59.775 0.159 RESID 107 (H): CB 30.634 30.634 30.565 0.069 RESID 107 (H): H 8.030 8.030 7.918 0.112 RESID 108 (V): N 119.784 119.784 120.914 -1.130 RESID 108 (V): C 178.437 178.437 178.379 0.058 RESID 108 (V): CA 66.966 66.966 66.036 0.930 RESID 108 (V): CB 31.806 31.806 31.485 0.321 RESID 108 (V): H 8.322 8.322 8.398 -0.076 RESID 109 (M): N 115.699 115.699 117.924 -2.225 RESID 109 (M): HA 4.343 4.343 4.171 0.172 RESID 109 (M): C 179.296 179.296 178.903 0.393 RESID 109 (M): CA 57.004 57.004 59.124 -2.120 RESID 109 (M): CB 29.462 29.462 31.608 -2.147 RESID 109 (M): H 8.397 8.397 8.703 -0.306 RESID 110 (T): N 116.362 116.362 116.282 0.080 RESID 110 (T): C 178.290 178.290 176.496 1.794 RESID 110 (T): CA 66.380 66.380 66.213 0.167 RESID 110 (T): CB 68.724 68.724 68.665 0.059 RESID 110 (T): H 8.296 8.296 8.203 0.093 RESID 111 (N): N 122.809 122.809 119.283 3.526 RESID 111 (N): HA 4.619 4.619 4.455 0.164 RESID 111 (N): C 176.698 176.698 177.254 -0.556 RESID 111 (N): CA 55.832 55.832 55.405 0.427 RESID 111 (N): CB 38.252 38.252 38.351 -0.099 RESID 111 (N): H 7.936 7.936 8.191 -0.255 RESID 112 (L): N 118.523 118.523 118.071 0.452 RESID 112 (L): HA 4.322 4.322 4.098 0.224 RESID 112 (L): C 177.205 177.205 178.030 -0.825 RESID 112 (L): CA 55.246 55.246 56.433 -1.187 RESID 112 (L): CB 42.354 42.354 42.509 -0.155 RESID 112 (L): H 7.815 7.815 8.165 -0.350 RESID 113 (G): N 107.203 107.203 103.325 3.878 RESID 113 (G): C 174.354 174.354 174.220 0.134 RESID 113 (G): CA 45.284 45.284 44.639 0.645 RESID 113 (G): H 7.853 7.853 7.836 0.017 RESID 114 (E): N 120.199 120.199 122.102 -1.903 RESID 114 (E): HA 4.435 4.435 4.304 0.131 RESID 114 (E): C 175.359 175.359 177.337 -1.978 RESID 114 (E): CA 54.660 54.660 56.309 -1.649 RESID 114 (E): CB 30.634 30.634 30.205 0.429 RESID 114 (E): H 7.909 7.909 7.824 0.085 RESID 115 (K): N 124.425 124.425 124.211 0.214 RESID 115 (K): HA 4.372 4.372 4.341 0.031 RESID 115 (K): C 175.464 175.464 175.950 -0.486 RESID 115 (K): CA 55.246 55.246 55.483 -0.237 RESID 115 (K): CB 31.806 31.806 31.337 0.469 RESID 115 (K): H 8.642 8.642 8.446 0.196 RESID 116 (L): N 125.258 125.258 120.983 4.275 RESID 116 (L): HA 4.742 4.742 4.318 0.424 RESID 116 (L): C 178.351 178.351 177.017 1.334 RESID 116 (L): CA 54.074 54.074 55.062 -0.988 RESID 116 (L): CB 44.112 44.112 42.732 1.380 RESID 116 (L): H 8.102 8.102 7.542 0.560 RESID 117 (T): N 114.811 114.811 110.494 4.317 RESID 117 (T): HA 4.744 4.744 4.583 0.161 RESID 117 (T): C 175.522 175.522 174.524 0.998 RESID 117 (T): CA 60.520 60.520 60.917 -0.397 RESID 117 (T): CB 71.068 71.068 71.454 -0.385 RESID 117 (T): H 9.297 9.297 8.249 1.048 RESID 118 (D): N 121.232 121.232 124.925 -3.693 RESID 118 (D): C 178.644 178.644 178.220 0.424 RESID 118 (D): CA 57.590 57.590 57.871 -0.281 RESID 118 (D): CB 39.424 39.424 40.494 -1.070 RESID 118 (D): H 8.967 8.967 8.988 -0.021 RESID 119 (E): N 119.357 119.357 118.647 0.710 RESID 119 (E): HA 4.051 4.051 4.102 -0.051 RESID 119 (E): C 178.847 178.847 179.079 -0.232 RESID 119 (E): CA 59.934 59.934 59.261 0.673 RESID 119 (E): CB 28.876 28.876 29.439 -0.563 RESID 119 (E): H 8.679 8.679 8.581 0.098 RESID 120 (E): N 118.761 118.761 119.716 -0.955 RESID 120 (E): HA 4.003 4.003 4.207 -0.204 RESID 120 (E): C 179.996 179.996 178.381 1.615 RESID 120 (E): CA 59.348 59.348 58.581 0.766 RESID 120 (E): CB 30.048 30.048 29.016 1.032 RESID 120 (E): H 7.998 7.998 8.211 -0.213 RESID 121 (V): N 121.165 121.165 121.491 -0.326 RESID 121 (V): HA 3.439 3.439 3.542 -0.103 RESID 121 (V): C 177.489 177.489 177.444 0.045 RESID 121 (V): CA 66.966 66.966 67.688 -0.721 RESID 121 (V): CB 31.220 31.220 31.770 -0.550 RESID 121 (V): H 8.051 8.051 8.265 -0.214 RESID 122 (D): N 119.507 119.507 118.371 1.136 RESID 122 (D): HA 4.338 4.338 4.280 0.058 RESID 122 (D): C 179.226 179.226 178.801 0.425 RESID 122 (D): CA 57.590 57.590 57.567 0.023 RESID 122 (D): CB 40.596 40.596 40.688 -0.092 RESID 122 (D): H 8.092 8.092 7.954 0.138 RESID 123 (E): N 119.871 119.871 119.371 0.500 RESID 123 (E): HA 4.033 4.033 4.141 -0.108 RESID 123 (E): C 178.612 178.612 178.515 0.097 RESID 123 (E): CA 59.348 59.348 58.369 0.979 RESID 123 (E): CB 29.462 29.462 29.436 0.026 RESID 123 (E): H 8.131 8.131 7.468 0.663 RESID 124 (M): N 119.395 119.395 120.864 -1.469 RESID 124 (M): CA 60.520 60.520 60.005 0.515 RESID 124 (M): CB 32.978 32.978 32.584 0.394 RESID 124 (M): H 7.781 7.781 8.410 -0.629 RESID 125 (I): HA 4.234 4.234 3.642 0.592 RESID 125 (I): C 177.530 177.530 177.845 -0.315 RESID 125 (I): CA 63.450 63.450 65.232 -1.782 RESID 125 (I): CB 35.908 35.908 37.599 -1.692 RESID 126 (R): N 118.403 118.403 119.244 -0.841 RESID 126 (R): HA 4.105 4.105 3.969 0.136 RESID 126 (R): C 178.928 178.928 178.368 0.560 RESID 126 (R): CA 59.934 59.934 59.068 0.866 RESID 126 (R): CB 30.414 30.414 29.458 0.956 RESID 126 (R): H 8.555 8.555 7.568 0.987 RESID 127 (E): N 116.347 116.347 117.455 -1.108 RESID 127 (E): HA 4.039 4.039 4.224 -0.185 RESID 127 (E): C 176.941 176.941 177.877 -0.936 RESID 127 (E): CA 58.762 58.762 58.084 0.678 RESID 127 (E): CB 30.048 30.048 29.890 0.158 RESID 127 (E): H 7.990 7.990 7.813 0.177 RESID 128 (A): N 117.251 117.251 120.893 -3.642 RESID 128 (A): HA 4.456 4.456 4.129 0.327 RESID 128 (A): C 177.757 177.757 177.874 -0.117 RESID 128 (A): CA 51.730 51.730 53.678 -1.948 RESID 128 (A): CB 21.844 21.844 19.290 2.554 RESID 128 (A): H 7.126 7.126 7.668 -0.542 RESID 129 (D): N 117.909 117.909 118.476 -0.567 RESID 129 (D): HA 4.502 4.502 4.408 0.094 RESID 129 (D): C 175.854 175.854 176.552 -0.698 RESID 129 (D): CA 54.074 54.074 55.684 -1.610 RESID 129 (D): CB 40.596 40.596 41.011 -0.416 RESID 129 (D): H 7.962 7.962 8.285 -0.323 RESID 130 (I): N 127.900 127.900 125.284 2.616 RESID 130 (I): C 177.995 177.995 177.202 0.793 RESID 130 (I): CA 63.450 63.450 62.321 1.129 RESID 130 (I): CB 38.838 38.838 38.660 0.178 RESID 130 (I): H 8.261 8.261 8.215 0.046 RESID 131 (D): N 116.678 116.678 119.876 -3.198 RESID 131 (D): HA 4.541 4.541 4.632 -0.091 RESID 131 (D): C 178.283 178.283 177.490 0.793 RESID 131 (D): CA 54.074 54.074 53.707 0.367 RESID 131 (D): CB 40.010 40.010 41.413 -1.403 RESID 131 (D): H 8.372 8.372 7.982 0.390 RESID 132 (G): N 108.866 108.866 108.862 0.004 RESID 132 (G): C 175.365 175.365 174.577 0.788 RESID 132 (G): CA 47.628 47.628 46.275 1.353 RESID 132 (G): H 7.679 7.679 8.733 -1.054 RESID 133 (D): N 120.968 120.968 118.172 2.796 RESID 133 (D): HA 4.493 4.493 4.585 -0.092 RESID 133 (D): C 177.582 177.582 177.054 0.528 RESID 133 (D): CA 53.488 53.488 53.730 -0.242 RESID 133 (D): CB 40.010 40.010 42.321 -2.311 RESID 133 (D): H 8.415 8.415 8.315 0.100 RESID 134 (G): N 112.821 112.821 109.435 3.386 RESID 134 (G): C 172.847 172.847 172.592 0.255 RESID 134 (G): CA 45.870 45.870 44.930 0.940 RESID 134 (G): H 10.300 10.300 8.093 2.207 RESID 135 (Q): N 115.391 115.391 118.227 -2.836 RESID 135 (Q): HA 5.003 5.003 5.205 -0.202 RESID 135 (Q): C 175.019 175.019 174.493 0.526 RESID 135 (Q): CA 52.902 52.902 54.321 -1.419 RESID 135 (Q): CB 32.978 32.978 33.242 -0.264 RESID 135 (Q): H 8.022 8.022 7.801 0.221 RESID 136 (V): N 125.596 125.596 120.177 5.419 RESID 136 (V): HA 5.134 5.134 4.803 0.331 RESID 136 (V): C 175.912 175.912 175.302 0.610 RESID 136 (V): CA 61.613 61.613 59.418 2.195 RESID 136 (V): CB 33.694 33.694 35.187 -1.493 RESID 136 (V): H 9.176 9.176 8.299 0.877 RESID 137 (N): N 129.229 129.229 124.249 4.980 RESID 137 (N): HA 5.371 5.371 4.231 1.140 RESID 137 (N): C 174.805 174.805 176.075 -1.270 RESID 137 (N): CA 51.144 51.144 52.693 -1.549 RESID 137 (N): CB 38.252 38.252 38.149 0.103 RESID 137 (N): H 9.576 9.576 8.236 1.339 RESID 138 (Y): N 118.597 118.597 117.830 0.767 RESID 138 (Y): C 176.119 176.119 178.041 -1.922 RESID 138 (Y): CA 62.278 62.278 61.619 0.659 RESID 138 (Y): CB 37.666 37.666 37.561 0.105 RESID 138 (Y): H 8.268 8.268 8.146 0.122 RESID 139 (E): N 118.441 118.441 119.804 -1.363 RESID 139 (E): HA 4.123 4.123 4.117 0.006 RESID 139 (E): C 179.189 179.189 179.344 -0.155 RESID 139 (E): CA 59.934 59.934 60.170 -0.236 RESID 139 (E): CB 28.876 28.876 29.143 -0.267 RESID 139 (E): H 8.087 8.087 8.910 -0.823 RESID 140 (E): N 120.992 120.992 119.279 1.713 RESID 140 (E): HA 3.914 3.914 4.035 -0.121 RESID 140 (E): C 179.328 179.328 178.892 0.436 RESID 140 (E): CA 58.762 58.762 59.229 -0.467 RESID 140 (E): CB 29.462 29.462 29.389 0.073 RESID 140 (E): H 7.761 7.761 8.941 -1.180 RESID 141 (F): N 123.798 123.798 119.604 4.194 RESID 141 (F): C 176.843 176.843 176.983 -0.140 RESID 141 (F): CA 61.692 61.692 61.009 0.683 RESID 141 (F): CB 39.917 39.917 39.429 0.488 RESID 141 (F): H 8.529 8.529 7.387 1.142 RESID 142 (V): N 119.218 119.218 121.203 -1.985 RESID 142 (V): C 179.497 179.497 178.051 1.446 RESID 142 (V): CA 66.966 66.966 67.072 -0.106 RESID 142 (V): CB 31.220 31.220 31.667 -0.447 RESID 142 (V): H 8.672 8.672 9.019 -0.347 RESID 143 (Q): N 118.362 118.362 117.794 0.568 RESID 143 (Q): HA 3.845 3.845 3.871 -0.026 RESID 143 (Q): C 177.881 177.881 178.475 -0.594 RESID 143 (Q): CA 58.762 58.762 58.854 -0.092 RESID 143 (Q): CB 27.704 27.704 28.511 -0.806 RESID 143 (Q): H 7.550 7.550 8.116 -0.566 RESID 144 (M): N 116.720 116.720 119.989 -3.269 RESID 144 (M): C 177.803 177.803 178.489 -0.686 RESID 144 (M): CA 56.418 56.418 57.850 -1.432 RESID 144 (M): CB 31.806 31.806 32.474 -0.668 RESID 144 (M): H 7.300 7.300 7.695 -0.395 RESID 145 (M): N 116.116 116.116 115.962 0.154 RESID 145 (M): HA 4.115 4.115 4.237 -0.122 RESID 145 (M): C 177.203 177.203 175.593 1.610 RESID 145 (M): CA 56.418 56.418 56.805 -0.387 RESID 145 (M): CB 31.806 31.806 31.979 -0.173 RESID 145 (M): H 7.732 7.732 8.345 -0.613 RESID 146 (T): N 108.868 108.868 113.919 -5.051 RESID 146 (T): HA 4.288 4.288 4.412 -0.124 RESID 146 (T): C 174.154 174.154 173.022 1.132 RESID 146 (T): CA 61.692 61.692 61.633 0.059 RESID 146 (T): CB 69.896 69.896 69.391 0.505 RESID 146 (T): H 7.649 7.649 7.378 0.271 RESID 147 (A): N 126.934 126.934 124.666 2.268 RESID 147 (A): HA 4.287 4.287 4.267 0.020 RESID 147 (A): C 176.686 176.686 177.318 -0.632 RESID 147 (A): CA 52.902 52.902 52.552 0.350 RESID 147 (A): CB 18.914 18.914 19.429 -0.515 RESID 147 (A): H 7.546 7.546 7.428 0.118 N HA C CA CB H RESID 80 (D): -1.414 ----- 0.307 0.814 0.109 -0.092 RESID 81 (S): -0.323 -0.598 0.695 1.621 1.151 0.530 RESID 82 (E): 0.282 0.244 0.377 -0.800 17.331 -0.068 RESID 83 (E): 1.762 ----- ----- 0.527 0.737 -0.209 RESID 84 (E): ----- 0.092 -0.361 0.391 0.093 ----- RESID 85 (I): 2.687 0.426 0.176 0.155 -0.494 0.437 RESID 86 (R): 2.237 0.255 0.951 0.313 -0.272 0.931 RESID 87 (E): 0.538 -0.056 1.540 1.353 0.281 0.553 RESID 88 (A): -1.159 0.046 -2.874 0.296 -0.145 0.012 RESID 89 (F): 1.543 0.703 -1.019 0.942 1.477 1.578 RESID 90 (R): -1.380 -0.277 -0.537 1.042 0.712 0.277 RESID 91 (V): -0.370 ----- -1.293 0.065 -0.416 -0.288 RESID 92 (F): -2.053 0.389 -1.095 -0.540 2.224 -0.909 RESID 93 (D): -3.013 -0.096 0.551 -1.741 -0.014 -0.626 RESID 94 (K): 4.694 -0.106 1.280 -0.298 -0.185 -0.735 RESID 95 (D): -2.505 -0.068 1.858 -1.316 -0.141 0.155 RESID 96 (G): 2.486 ----- 0.235 0.812 ----- 0.504 RESID 97 (N): 1.079 0.080 -0.505 -0.915 -1.230 -0.040 RESID 98 (G): 5.293 ----- -0.065 -0.868 ----- 1.654 RESID 99 (Y): 0.117 ----- 0.516 -0.528 1.286 0.362 RESID 100 (I): 3.941 ----- -0.008 1.097 1.705 1.379 RESID 101 (S): 1.503 -0.089 -0.170 -1.060 1.515 0.274 RESID 102 (A): -2.652 -0.173 0.046 0.510 -0.855 0.391 RESID 103 (A): -1.903 -0.108 1.622 0.279 0.184 -0.183 RESID 104 (E): 1.933 -0.032 -0.181 0.019 -0.475 0.041 RESID 105 (L): 1.441 -0.165 -0.746 0.177 0.313 1.115 RESID 106 (R): 0.349 0.026 -1.249 0.649 1.220 1.053 RESID 107 (H): -0.498 ----- 0.285 0.159 0.069 0.112 RESID 108 (V): -1.130 ----- 0.058 0.930 0.321 -0.076 RESID 109 (M): -2.225 0.172 0.393 -2.120 -2.147 -0.306 RESID 110 (T): 0.080 ----- 1.794 0.167 0.059 0.093 RESID 111 (N): 3.526 0.164 -0.556 0.427 -0.099 -0.255 RESID 112 (L): 0.452 0.224 -0.825 -1.187 -0.155 -0.350 RESID 113 (G): 3.878 ----- 0.134 0.645 ----- 0.017 RESID 114 (E): -1.903 0.131 -1.978 -1.649 0.429 0.085 RESID 115 (K): 0.214 0.031 -0.486 -0.237 0.469 0.196 RESID 116 (L): 4.275 0.424 1.334 -0.988 1.380 0.560 RESID 117 (T): 4.317 0.161 0.998 -0.397 -0.385 1.048 RESID 118 (D): -3.693 ----- 0.424 -0.281 -1.070 -0.021 RESID 119 (E): 0.710 -0.051 -0.232 0.673 -0.563 0.098 RESID 120 (E): -0.955 -0.204 1.615 0.766 1.032 -0.213 RESID 121 (V): -0.326 -0.103 0.045 -0.721 -0.550 -0.214 RESID 122 (D): 1.136 0.058 0.425 0.023 -0.092 0.138 RESID 123 (E): 0.500 -0.108 0.097 0.979 0.026 0.663 RESID 124 (M): -1.469 ----- ----- 0.515 0.394 -0.629 RESID 125 (I): ----- 0.592 -0.315 -1.782 -1.692 ----- RESID 126 (R): -0.841 0.136 0.560 0.866 0.956 0.987 RESID 127 (E): -1.108 -0.185 -0.936 0.678 0.158 0.177 RESID 128 (A): -3.642 0.327 -0.117 -1.948 2.554 -0.542 RESID 129 (D): -0.567 0.094 -0.698 -1.610 -0.416 -0.323 RESID 130 (I): 2.616 ----- 0.793 1.129 0.178 0.046 RESID 131 (D): -3.198 -0.091 0.793 0.367 -1.403 0.390 RESID 132 (G): 0.004 ----- 0.788 1.353 ----- -1.054 RESID 133 (D): 2.796 -0.092 0.528 -0.242 -2.311 0.100 RESID 134 (G): 3.386 ----- 0.255 0.940 ----- 2.207 RESID 135 (Q): -2.836 -0.202 0.526 -1.419 -0.264 0.221 RESID 136 (V): 5.419 0.331 0.610 2.195 -1.493 0.877 RESID 137 (N): 4.980 1.140 -1.270 -1.549 0.103 1.339 RESID 138 (Y): 0.767 ----- -1.922 0.659 0.105 0.122 RESID 139 (E): -1.363 0.006 -0.155 -0.236 -0.267 -0.823 RESID 140 (E): 1.713 -0.121 0.436 -0.467 0.073 -1.180 RESID 141 (F): 4.194 ----- -0.140 0.683 0.488 1.142 RESID 142 (V): -1.985 ----- 1.446 -0.106 -0.447 -0.347 RESID 143 (Q): 0.568 -0.026 -0.594 -0.092 -0.806 -0.566 RESID 144 (M): -3.269 ----- -0.686 -1.432 -0.668 -0.395 RESID 145 (M): 0.154 -0.122 1.610 -0.387 -0.173 -0.613 RESID 146 (T): -5.051 -0.124 1.132 0.059 0.505 0.271 RESID 147 (A): 2.268 0.020 -0.632 0.350 -0.515 0.118 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 67 Average Difference: -0.368 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 58 Average Difference: -0.093 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 67 Average Difference: -0.098 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 69 Average Difference: 0.010 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 2.355 ppm Count: 64 Average Difference: -0.296 +/- 2.355 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 67 Average Difference: -0.173 +/- 0.666 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 79 (T): N 114.287 114.287 115.217 -0.930 RESID 79 (T): HA 4.281 4.281 4.479 -0.198 RESID 79 (T): C 174.598 174.598 174.154 0.444 RESID 79 (T): CA 62.278 62.278 62.547 -0.269 RESID 79 (T): CB 69.310 69.310 68.567 0.743 RESID 79 (T): H 8.299 8.299 8.472 -0.173 RESID 80 (D): N 122.311 122.311 124.910 -2.599 RESID 80 (D): C 176.788 176.788 176.292 0.496 RESID 80 (D): CA 54.660 54.660 54.081 0.579 RESID 80 (D): CB 41.182 41.182 41.243 -0.061 RESID 80 (D): H 8.447 8.447 8.323 0.124 RESID 81 (S): N 116.934 116.934 112.573 4.361 RESID 81 (S): HA 4.022 4.022 4.399 -0.377 RESID 81 (S): C 175.337 175.337 175.835 -0.498 RESID 81 (S): CA 58.762 58.762 58.617 0.145 RESID 81 (S): CB 64.036 64.036 63.792 0.244 RESID 81 (S): H 8.351 8.351 7.523 0.828 RESID 82 (E): N 123.423 123.423 123.578 -0.155 RESID 82 (E): HA 4.112 4.112 3.918 0.194 RESID 82 (E): C 178.067 178.067 178.122 -0.055 RESID 82 (E): CA 59.348 59.348 59.811 -0.463 RESID 82 (E): CB 46.749 46.749 29.509 17.240 RESID 82 (E): H 8.588 8.588 9.047 -0.459 RESID 83 (E): N 118.987 118.987 118.790 0.197 RESID 83 (E): CA 59.348 59.348 59.447 -0.099 RESID 83 (E): CB 29.462 29.462 29.155 0.307 RESID 83 (E): H 8.412 8.412 8.629 -0.217 RESID 84 (E): HA 4.116 4.116 4.039 0.077 RESID 84 (E): C 178.969 178.969 179.206 -0.237 RESID 84 (E): CA 59.348 59.348 59.228 0.120 RESID 84 (E): CB 29.462 29.462 29.416 0.046 RESID 85 (I): N 121.839 121.839 118.808 3.031 RESID 85 (I): HA 3.917 3.917 3.745 0.172 RESID 85 (I): C 178.283 178.283 178.636 -0.353 RESID 85 (I): CA 65.208 65.208 65.225 -0.017 RESID 85 (I): CB 37.080 37.080 37.997 -0.917 RESID 85 (I): H 8.001 8.001 7.545 0.456 RESID 86 (R): N 121.328 121.328 119.994 1.334 RESID 86 (R): HA 4.260 4.260 4.165 0.095 RESID 86 (R): C 179.291 179.291 178.689 0.602 RESID 86 (R): CA 59.934 59.934 59.203 0.731 RESID 86 (R): CB 29.462 29.462 29.483 -0.021 RESID 86 (R): H 8.544 8.544 8.045 0.499 RESID 87 (E): N 118.332 118.332 117.413 0.919 RESID 87 (E): HA 4.116 4.116 4.164 -0.048 RESID 87 (E): C 179.498 179.498 178.302 1.196 RESID 87 (E): CA 59.348 59.348 58.330 1.018 RESID 87 (E): CB 29.462 29.462 29.110 0.352 RESID 87 (E): H 8.225 8.225 8.111 0.114 RESID 88 (A): N 121.839 121.839 122.667 -0.828 RESID 88 (A): HA 4.243 4.243 3.706 0.537 RESID 88 (A): C 176.715 176.715 178.701 -1.986 RESID 88 (A): CA 55.246 55.246 54.377 0.869 RESID 88 (A): CB 18.136 18.136 18.378 -0.242 RESID 88 (A): H 8.001 8.001 8.136 -0.135 RESID 89 (F): N 118.794 118.794 118.943 -0.149 RESID 89 (F): HA 4.934 4.934 3.941 0.993 RESID 89 (F): C 177.370 177.370 178.085 -0.715 RESID 89 (F): CA 62.278 62.278 62.881 -0.603 RESID 89 (F): CB 39.424 39.424 38.522 0.902 RESID 89 (F): H 8.630 8.630 7.778 0.852 RESID 90 (R): N 115.837 115.837 117.144 -1.307 RESID 90 (R): HA 3.862 3.862 4.013 -0.151 RESID 90 (R): C 177.590 177.590 177.914 -0.324 RESID 90 (R): CA 58.762 58.762 59.095 -0.333 RESID 90 (R): CB 30.048 30.048 29.510 0.538 RESID 90 (R): H 7.891 7.891 7.503 0.388 RESID 91 (V): N 118.382 118.382 118.371 0.011 RESID 91 (V): C 176.343 176.343 177.869 -1.526 RESID 91 (V): CA 65.794 65.794 65.743 0.051 RESID 91 (V): CB 31.220 31.220 31.621 -0.401 RESID 91 (V): H 7.407 7.407 7.020 0.387 RESID 92 (F): N 114.257 114.257 115.820 -1.563 RESID 92 (F): HA 4.661 4.661 4.237 0.424 RESID 92 (F): C 176.378 176.378 177.699 -1.321 RESID 92 (F): CA 59.934 59.934 57.214 2.720 RESID 92 (F): CB 41.182 41.182 38.119 3.063 RESID 92 (F): H 6.892 6.892 7.558 -0.666 RESID 93 (D): N 116.288 116.288 120.303 -4.015 RESID 93 (D): HA 4.617 4.617 4.815 -0.198 RESID 93 (D): C 177.695 177.695 177.522 0.173 RESID 93 (D): CA 51.730 51.730 53.698 -1.968 RESID 93 (D): CB 38.838 38.838 39.067 -0.229 RESID 93 (D): H 7.847 7.847 8.614 -0.767 RESID 94 (K): N 125.440 125.440 120.981 4.459 RESID 94 (K): HA 3.889 3.889 3.988 -0.099 RESID 94 (K): C 178.290 178.290 177.151 1.139 RESID 94 (K): CA 58.762 58.762 59.129 -0.367 RESID 94 (K): CB 32.392 32.392 32.648 -0.256 RESID 94 (K): H 7.662 7.662 8.669 -1.007 RESID 95 (D): N 114.292 114.292 115.343 -1.051 RESID 95 (D): HA 4.567 4.567 4.565 0.002 RESID 95 (D): C 177.826 177.826 177.029 0.797 RESID 95 (D): CA 52.902 52.902 53.147 -0.245 RESID 95 (D): CB 39.424 39.424 38.993 0.431 RESID 95 (D): H 8.336 8.336 8.022 0.314 RESID 96 (G): N 109.374 109.374 107.449 1.925 RESID 96 (G): C 175.145 175.145 175.355 -0.210 RESID 96 (G): CA 47.042 47.042 46.306 0.736 RESID 96 (G): H 7.797 7.797 7.622 0.175 RESID 97 (N): N 119.964 119.964 119.640 0.324 RESID 97 (N): HA 4.670 4.670 4.598 0.072 RESID 97 (N): C 176.120 176.120 176.728 -0.608 RESID 97 (N): CA 52.316 52.316 52.836 -0.520 RESID 97 (N): CB 38.252 38.252 38.880 -0.628 RESID 97 (N): H 8.430 8.430 8.599 -0.169 RESID 98 (G): N 112.726 112.726 107.473 5.253 RESID 98 (G): C 172.751 172.751 172.743 0.008 RESID 98 (G): CA 44.698 44.698 45.970 -1.272 RESID 98 (G): H 10.638 10.638 8.359 2.279 RESID 99 (Y): N 116.415 116.415 115.098 1.317 RESID 99 (Y): C 174.795 174.795 173.653 1.142 RESID 99 (Y): CA 56.418 56.418 56.540 -0.122 RESID 99 (Y): CB 42.940 42.940 41.752 1.188 RESID 99 (Y): H 7.708 7.708 7.189 0.519 RESID 100 (I): N 127.488 127.488 120.350 7.138 RESID 100 (I): C 175.543 175.543 174.955 0.588 RESID 100 (I): CA 61.106 61.106 59.626 1.480 RESID 100 (I): CB 39.424 39.424 38.321 1.103 RESID 100 (I): H 10.197 10.197 8.648 1.549 RESID 101 (S): N 123.860 123.860 121.971 1.889 RESID 101 (S): HA 4.973 4.973 4.932 0.041 RESID 101 (S): C 175.300 175.300 174.973 0.327 RESID 101 (S): CA 55.832 55.832 56.880 -1.048 RESID 101 (S): CB 66.966 66.966 65.937 1.029 RESID 101 (S): H 8.998 8.998 8.533 0.465 RESID 102 (A): N 123.328 123.328 125.801 -2.473 RESID 102 (A): HA 3.938 3.938 4.010 -0.072 RESID 102 (A): C 179.324 179.324 179.000 0.324 RESID 102 (A): CA 55.832 55.832 55.150 0.682 RESID 102 (A): CB 17.742 17.742 18.208 -0.466 RESID 102 (A): H 9.377 9.377 8.796 0.581 RESID 103 (A): N 118.536 118.536 119.986 -1.450 RESID 103 (A): HA 4.054 4.054 3.940 0.114 RESID 103 (A): C 181.535 181.535 179.809 1.726 RESID 103 (A): CA 55.246 55.246 54.701 0.545 RESID 103 (A): CB 18.328 18.328 17.977 0.351 RESID 103 (A): H 8.317 8.317 8.462 -0.145 RESID 104 (E): N 120.419 120.419 118.502 1.917 RESID 104 (E): HA 4.033 4.033 4.035 -0.002 RESID 104 (E): C 178.950 178.950 178.861 0.089 RESID 104 (E): CA 59.348 59.348 59.244 0.104 RESID 104 (E): CB 28.876 28.876 29.352 -0.476 RESID 104 (E): H 7.977 7.977 7.622 0.355 RESID 105 (L): N 120.658 120.658 118.961 1.697 RESID 105 (L): HA 4.178 4.178 3.999 0.179 RESID 105 (L): C 178.402 178.402 179.107 -0.705 RESID 105 (L): CA 58.176 58.176 57.590 0.585 RESID 105 (L): CB 41.768 41.768 41.366 0.402 RESID 105 (L): H 8.500 8.500 7.166 1.334 RESID 106 (R): N 117.807 117.807 118.627 -0.820 RESID 106 (R): HA 4.042 4.042 3.850 0.192 RESID 106 (R): C 177.506 177.506 178.509 -1.003 RESID 106 (R): CA 59.934 59.934 59.664 0.270 RESID 106 (R): CB 30.634 30.634 29.373 1.261 RESID 106 (R): H 8.727 8.727 7.699 1.028 RESID 107 (H): N 119.849 119.849 119.392 0.457 RESID 107 (H): C 177.862 177.862 178.052 -0.190 RESID 107 (H): CA 59.934 59.934 57.977 1.957 RESID 107 (H): CB 30.634 30.634 29.394 1.240 RESID 107 (H): H 8.030 8.030 7.793 0.237 RESID 108 (V): N 119.784 119.784 120.182 -0.398 RESID 108 (V): C 178.437 178.437 178.193 0.244 RESID 108 (V): CA 66.966 66.966 65.329 1.637 RESID 108 (V): CB 31.806 31.806 31.462 0.344 RESID 108 (V): H 8.322 8.322 7.988 0.334 RESID 109 (M): N 115.699 115.699 119.774 -4.075 RESID 109 (M): HA 4.343 4.343 4.179 0.164 RESID 109 (M): C 179.296 179.296 178.675 0.621 RESID 109 (M): CA 57.004 57.004 57.801 -0.797 RESID 109 (M): CB 29.462 29.462 31.359 -1.897 RESID 109 (M): H 8.397 8.397 9.005 -0.608 RESID 110 (T): N 116.362 116.362 115.547 0.815 RESID 110 (T): C 178.290 178.290 176.774 1.516 RESID 110 (T): CA 66.380 66.380 66.191 0.189 RESID 110 (T): CB 68.724 68.724 68.522 0.202 RESID 110 (T): H 8.296 8.296 8.069 0.227 RESID 111 (N): N 122.809 122.809 119.380 3.429 RESID 111 (N): HA 4.619 4.619 4.522 0.097 RESID 111 (N): C 176.698 176.698 177.428 -0.730 RESID 111 (N): CA 55.832 55.832 55.508 0.324 RESID 111 (N): CB 38.252 38.252 38.475 -0.223 RESID 111 (N): H 7.936 7.936 7.974 -0.038 RESID 112 (L): N 118.523 118.523 117.715 0.808 RESID 112 (L): HA 4.322 4.322 4.165 0.157 RESID 112 (L): C 177.205 177.205 178.074 -0.869 RESID 112 (L): CA 55.246 55.246 56.525 -1.279 RESID 112 (L): CB 42.354 42.354 42.461 -0.107 RESID 112 (L): H 7.815 7.815 8.354 -0.539 RESID 113 (G): N 107.203 107.203 103.287 3.916 RESID 113 (G): C 174.354 174.354 174.575 -0.221 RESID 113 (G): CA 45.284 45.284 44.468 0.816 RESID 113 (G): H 7.853 7.853 7.279 0.574 RESID 114 (E): N 120.199 120.199 120.871 -0.672 RESID 114 (E): HA 4.435 4.435 4.269 0.166 RESID 114 (E): C 175.359 175.359 176.189 -0.830 RESID 114 (E): CA 54.660 54.660 56.420 -1.760 RESID 114 (E): CB 30.634 30.634 30.406 0.228 RESID 114 (E): H 7.909 7.909 7.881 0.028 RESID 115 (K): N 124.425 124.425 120.768 3.657 RESID 115 (K): HA 4.372 4.372 4.507 -0.135 RESID 115 (K): C 175.464 175.464 175.636 -0.172 RESID 115 (K): CA 55.246 55.246 55.684 -0.438 RESID 115 (K): CB 31.806 31.806 32.239 -0.433 RESID 115 (K): H 8.642 8.642 8.566 0.076 RESID 116 (L): N 125.258 125.258 120.832 4.426 RESID 116 (L): HA 4.742 4.742 4.392 0.350 RESID 116 (L): C 178.351 178.351 177.527 0.824 RESID 116 (L): CA 54.074 54.074 54.608 -0.534 RESID 116 (L): CB 44.112 44.112 42.938 1.174 RESID 116 (L): H 8.102 8.102 7.723 0.379 RESID 117 (T): N 114.811 114.811 110.275 4.536 RESID 117 (T): HA 4.744 4.744 4.523 0.221 RESID 117 (T): C 175.522 175.522 174.778 0.744 RESID 117 (T): CA 60.520 60.520 60.427 0.093 RESID 117 (T): CB 71.068 71.068 71.663 -0.595 RESID 117 (T): H 9.297 9.297 8.250 1.047 RESID 118 (D): N 121.232 121.232 126.187 -4.955 RESID 118 (D): C 178.644 178.644 178.212 0.432 RESID 118 (D): CA 57.590 57.590 57.788 -0.198 RESID 118 (D): CB 39.424 39.424 40.411 -0.987 RESID 118 (D): H 8.967 8.967 9.002 -0.035 RESID 119 (E): N 119.357 119.357 118.267 1.090 RESID 119 (E): HA 4.051 4.051 4.015 0.036 RESID 119 (E): C 178.847 178.847 178.797 0.050 RESID 119 (E): CA 59.934 59.934 59.048 0.885 RESID 119 (E): CB 28.876 28.876 29.217 -0.341 RESID 119 (E): H 8.679 8.679 8.668 0.011 RESID 120 (E): N 118.761 118.761 120.482 -1.721 RESID 120 (E): HA 4.003 4.003 4.113 -0.110 RESID 120 (E): C 179.996 179.996 178.883 1.113 RESID 120 (E): CA 59.348 59.348 59.060 0.288 RESID 120 (E): CB 30.048 30.048 29.835 0.213 RESID 120 (E): H 7.998 7.998 7.926 0.072 RESID 121 (V): N 121.165 121.165 120.996 0.169 RESID 121 (V): HA 3.439 3.439 3.506 -0.067 RESID 121 (V): C 177.489 177.489 177.753 -0.264 RESID 121 (V): CA 66.966 66.966 67.234 -0.267 RESID 121 (V): CB 31.220 31.220 31.486 -0.267 RESID 121 (V): H 8.051 8.051 8.430 -0.379 RESID 122 (D): N 119.507 119.507 117.897 1.610 RESID 122 (D): HA 4.338 4.338 4.201 0.137 RESID 122 (D): C 179.226 179.226 178.662 0.564 RESID 122 (D): CA 57.590 57.590 57.346 0.244 RESID 122 (D): CB 40.596 40.596 40.709 -0.113 RESID 122 (D): H 8.092 8.092 7.904 0.188 RESID 123 (E): N 119.871 119.871 118.910 0.961 RESID 123 (E): HA 4.033 4.033 4.059 -0.026 RESID 123 (E): C 178.612 178.612 178.461 0.151 RESID 123 (E): CA 59.348 59.348 58.627 0.721 RESID 123 (E): CB 29.462 29.462 29.529 -0.067 RESID 123 (E): H 8.131 8.131 7.363 0.768 RESID 124 (M): N 119.395 119.395 120.717 -1.322 RESID 124 (M): CA 60.520 60.520 58.589 1.931 RESID 124 (M): CB 32.978 32.978 32.229 0.749 RESID 124 (M): H 7.781 7.781 8.158 -0.377 RESID 125 (I): HA 4.234 4.234 3.676 0.558 RESID 125 (I): C 177.530 177.530 178.111 -0.581 RESID 125 (I): CA 63.450 63.450 64.783 -1.333 RESID 125 (I): CB 35.908 35.908 37.610 -1.702 RESID 126 (R): N 118.403 118.403 118.193 0.210 RESID 126 (R): HA 4.105 4.105 4.024 0.081 RESID 126 (R): C 178.928 178.928 179.076 -0.148 RESID 126 (R): CA 59.934 59.934 58.811 1.123 RESID 126 (R): CB 30.414 30.414 29.731 0.683 RESID 126 (R): H 8.555 8.555 7.553 1.002 RESID 127 (E): N 116.347 116.347 117.052 -0.705 RESID 127 (E): HA 4.039 4.039 4.265 -0.226 RESID 127 (E): C 176.941 176.941 176.874 0.067 RESID 127 (E): CA 58.762 58.762 57.456 1.306 RESID 127 (E): CB 30.048 30.048 29.791 0.257 RESID 127 (E): H 7.990 7.990 7.937 0.053 RESID 128 (A): N 117.251 117.251 120.720 -3.469 RESID 128 (A): HA 4.456 4.456 4.424 0.032 RESID 128 (A): C 177.757 177.757 176.187 1.570 RESID 128 (A): CA 51.730 51.730 51.528 0.202 RESID 128 (A): CB 21.844 21.844 18.977 2.867 RESID 128 (A): H 7.126 7.126 7.199 -0.073 RESID 129 (D): N 117.909 117.909 119.498 -1.589 RESID 129 (D): HA 4.502 4.502 4.813 -0.311 RESID 129 (D): C 175.854 175.854 175.814 0.040 RESID 129 (D): CA 54.074 54.074 53.593 0.481 RESID 129 (D): CB 40.596 40.596 41.228 -0.632 RESID 129 (D): H 7.962 7.962 7.562 0.400 RESID 130 (I): N 127.900 127.900 124.037 3.863 RESID 130 (I): C 177.995 177.995 177.264 0.731 RESID 130 (I): CA 63.450 63.450 62.717 0.734 RESID 130 (I): CB 38.838 38.838 38.575 0.263 RESID 130 (I): H 8.261 8.261 8.134 0.127 RESID 131 (D): N 116.678 116.678 119.427 -2.749 RESID 131 (D): HA 4.541 4.541 4.514 0.027 RESID 131 (D): C 178.283 178.283 177.603 0.680 RESID 131 (D): CA 54.074 54.074 55.170 -1.096 RESID 131 (D): CB 40.010 40.010 41.447 -1.437 RESID 131 (D): H 8.372 8.372 8.190 0.182 RESID 132 (G): N 108.866 108.866 109.057 -0.191 RESID 132 (G): C 175.365 175.365 174.504 0.861 RESID 132 (G): CA 47.628 47.628 45.709 1.919 RESID 132 (G): H 7.679 7.679 9.000 -1.321 RESID 133 (D): N 120.968 120.968 118.349 2.619 RESID 133 (D): HA 4.493 4.493 4.719 -0.226 RESID 133 (D): C 177.582 177.582 177.010 0.572 RESID 133 (D): CA 53.488 53.488 52.867 0.620 RESID 133 (D): CB 40.010 40.010 42.140 -2.130 RESID 133 (D): H 8.415 8.415 8.081 0.334 RESID 134 (G): N 112.821 112.821 108.434 4.387 RESID 134 (G): C 172.847 172.847 173.317 -0.470 RESID 134 (G): CA 45.870 45.870 44.836 1.034 RESID 134 (G): H 10.300 10.300 8.063 2.237 RESID 135 (Q): N 115.391 115.391 118.751 -3.360 RESID 135 (Q): HA 5.003 5.003 4.713 0.290 RESID 135 (Q): C 175.019 175.019 175.168 -0.149 RESID 135 (Q): CA 52.902 52.902 54.103 -1.201 RESID 135 (Q): CB 32.978 32.978 30.361 2.617 RESID 135 (Q): H 8.022 8.022 7.828 0.194 RESID 136 (V): N 125.596 125.596 126.066 -0.470 RESID 136 (V): HA 5.134 5.134 4.383 0.751 RESID 136 (V): C 175.912 175.912 175.891 0.021 RESID 136 (V): CA 61.613 61.613 61.645 -0.032 RESID 136 (V): CB 33.694 33.694 32.386 1.308 RESID 136 (V): H 9.176 9.176 7.999 1.177 RESID 137 (N): N 129.229 129.229 126.132 3.097 RESID 137 (N): HA 5.371 5.371 4.737 0.634 RESID 137 (N): C 174.805 174.805 176.367 -1.562 RESID 137 (N): CA 51.144 51.144 53.722 -2.578 RESID 137 (N): CB 38.252 38.252 39.379 -1.127 RESID 137 (N): H 9.576 9.576 8.423 1.153 RESID 138 (Y): N 118.597 118.597 119.570 -0.973 RESID 138 (Y): C 176.119 176.119 177.797 -1.678 RESID 138 (Y): CA 62.278 62.278 62.234 0.044 RESID 138 (Y): CB 37.666 37.666 38.300 -0.634 RESID 138 (Y): H 8.268 8.268 8.902 -0.634 RESID 139 (E): N 118.441 118.441 120.014 -1.573 RESID 139 (E): HA 4.123 4.123 4.204 -0.081 RESID 139 (E): C 179.189 179.189 179.046 0.143 RESID 139 (E): CA 59.934 59.934 60.231 -0.297 RESID 139 (E): CB 28.876 28.876 29.092 -0.216 RESID 139 (E): H 8.087 8.087 8.997 -0.910 RESID 140 (E): N 120.992 120.992 118.401 2.591 RESID 140 (E): HA 3.914 3.914 4.107 -0.193 RESID 140 (E): C 179.328 179.328 178.798 0.530 RESID 140 (E): CA 58.762 58.762 59.262 -0.500 RESID 140 (E): CB 29.462 29.462 29.266 0.196 RESID 140 (E): H 7.761 7.761 8.937 -1.176 RESID 141 (F): N 123.798 123.798 119.609 4.189 RESID 141 (F): C 176.843 176.843 176.813 0.030 RESID 141 (F): CA 61.692 61.692 60.385 1.307 RESID 141 (F): CB 39.917 39.917 39.575 0.342 RESID 141 (F): H 8.529 8.529 7.513 1.016 RESID 142 (V): N 119.218 119.218 119.604 -0.386 RESID 142 (V): C 179.497 179.497 177.635 1.862 RESID 142 (V): CA 66.966 66.966 67.339 -0.373 RESID 142 (V): CB 31.220 31.220 31.886 -0.666 RESID 142 (V): H 8.672 8.672 8.703 -0.031 RESID 143 (Q): N 118.362 118.362 115.948 2.414 RESID 143 (Q): HA 3.845 3.845 3.901 -0.056 RESID 143 (Q): C 177.881 177.881 177.754 0.127 RESID 143 (Q): CA 58.762 58.762 58.402 0.360 RESID 143 (Q): CB 27.704 27.704 28.756 -1.052 RESID 143 (Q): H 7.550 7.550 7.963 -0.413 RESID 144 (M): N 116.720 116.720 115.844 0.876 RESID 144 (M): C 177.803 177.803 177.563 0.240 RESID 144 (M): CA 56.418 56.418 56.004 0.414 RESID 144 (M): CB 31.806 31.806 32.877 -1.071 RESID 144 (M): H 7.300 7.300 7.674 -0.374 RESID 145 (M): N 116.116 116.116 118.174 -2.058 RESID 145 (M): HA 4.115 4.115 3.961 0.154 RESID 145 (M): C 177.203 177.203 176.263 0.940 RESID 145 (M): CA 56.418 56.418 56.179 0.239 RESID 145 (M): CB 31.806 31.806 33.406 -1.599 RESID 145 (M): H 7.732 7.732 8.130 -0.398 RESID 146 (T): N 108.868 108.868 111.308 -2.440 RESID 146 (T): HA 4.288 4.288 4.085 0.203 RESID 146 (T): C 174.154 174.154 174.130 0.024 RESID 146 (T): CA 61.692 61.692 63.076 -1.384 RESID 146 (T): CB 69.896 69.896 68.320 1.577 RESID 146 (T): H 7.649 7.649 8.158 -0.509 RESID 147 (A): N 126.934 126.934 124.792 2.142 RESID 147 (A): HA 4.287 4.287 4.463 -0.176 RESID 147 (A): C 176.686 176.686 176.163 0.523 RESID 147 (A): CA 52.902 52.902 51.620 1.282 RESID 147 (A): CB 18.914 18.914 19.933 -1.019 RESID 147 (A): H 7.546 7.546 7.608 -0.062 N HA C CA CB H RESID 80 (D): -2.599 ----- 0.496 0.579 -0.061 0.124 RESID 81 (S): 4.361 -0.377 -0.498 0.145 0.244 0.828 RESID 82 (E): -0.155 0.194 -0.055 -0.463 17.240 -0.459 RESID 83 (E): 0.197 ----- ----- -0.099 0.307 -0.217 RESID 84 (E): ----- 0.077 -0.237 0.120 0.046 ----- RESID 85 (I): 3.031 0.172 -0.353 -0.017 -0.917 0.456 RESID 86 (R): 1.334 0.095 0.602 0.731 -0.021 0.499 RESID 87 (E): 0.919 -0.048 1.196 1.018 0.352 0.114 RESID 88 (A): -0.828 0.537 -1.986 0.869 -0.242 -0.135 RESID 89 (F): -0.149 0.993 -0.715 -0.603 0.902 0.852 RESID 90 (R): -1.307 -0.151 -0.324 -0.333 0.538 0.388 RESID 91 (V): 0.011 ----- -1.526 0.051 -0.401 0.387 RESID 92 (F): -1.563 0.424 -1.321 2.720 3.063 -0.666 RESID 93 (D): -4.015 -0.198 0.173 -1.968 -0.229 -0.767 RESID 94 (K): 4.459 -0.099 1.139 -0.367 -0.256 -1.007 RESID 95 (D): -1.051 0.002 0.797 -0.245 0.431 0.314 RESID 96 (G): 1.925 ----- -0.210 0.736 ----- 0.175 RESID 97 (N): 0.324 0.072 -0.608 -0.520 -0.628 -0.169 RESID 98 (G): 5.253 ----- 0.008 -1.272 ----- 2.279 RESID 99 (Y): 1.317 ----- 1.142 -0.122 1.188 0.519 RESID 100 (I): 7.138 ----- 0.588 1.480 1.103 1.549 RESID 101 (S): 1.889 0.041 0.327 -1.048 1.029 0.465 RESID 102 (A): -2.473 -0.072 0.324 0.682 -0.466 0.581 RESID 103 (A): -1.450 0.114 1.726 0.545 0.351 -0.145 RESID 104 (E): 1.917 -0.002 0.089 0.104 -0.476 0.355 RESID 105 (L): 1.697 0.179 -0.705 0.585 0.402 1.334 RESID 106 (R): -0.820 0.192 -1.003 0.270 1.261 1.028 RESID 107 (H): 0.457 ----- -0.190 1.957 1.240 0.237 RESID 108 (V): -0.398 ----- 0.244 1.637 0.344 0.334 RESID 109 (M): -4.075 0.164 0.621 -0.797 -1.897 -0.608 RESID 110 (T): 0.815 ----- 1.516 0.189 0.202 0.227 RESID 111 (N): 3.429 0.097 -0.730 0.324 -0.223 -0.038 RESID 112 (L): 0.808 0.157 -0.869 -1.279 -0.107 -0.539 RESID 113 (G): 3.916 ----- -0.221 0.816 ----- 0.574 RESID 114 (E): -0.672 0.166 -0.830 -1.760 0.228 0.028 RESID 115 (K): 3.657 -0.135 -0.172 -0.438 -0.433 0.076 RESID 116 (L): 4.426 0.350 0.824 -0.534 1.174 0.379 RESID 117 (T): 4.536 0.221 0.744 0.093 -0.595 1.047 RESID 118 (D): -4.955 ----- 0.432 -0.198 -0.987 -0.035 RESID 119 (E): 1.090 0.036 0.050 0.885 -0.341 0.011 RESID 120 (E): -1.721 -0.110 1.113 0.288 0.213 0.072 RESID 121 (V): 0.169 -0.067 -0.264 -0.267 -0.267 -0.379 RESID 122 (D): 1.610 0.137 0.564 0.244 -0.113 0.188 RESID 123 (E): 0.961 -0.026 0.151 0.721 -0.067 0.768 RESID 124 (M): -1.322 ----- ----- 1.931 0.749 -0.377 RESID 125 (I): ----- 0.558 -0.581 -1.333 -1.702 ----- RESID 126 (R): 0.210 0.081 -0.148 1.123 0.683 1.002 RESID 127 (E): -0.705 -0.226 0.067 1.306 0.257 0.053 RESID 128 (A): -3.469 0.032 1.570 0.202 2.867 -0.073 RESID 129 (D): -1.589 -0.311 0.040 0.481 -0.632 0.400 RESID 130 (I): 3.863 ----- 0.731 0.734 0.263 0.127 RESID 131 (D): -2.749 0.027 0.680 -1.096 -1.437 0.182 RESID 132 (G): -0.191 ----- 0.861 1.919 ----- -1.321 RESID 133 (D): 2.619 -0.226 0.572 0.620 -2.130 0.334 RESID 134 (G): 4.387 ----- -0.470 1.034 ----- 2.237 RESID 135 (Q): -3.360 0.290 -0.149 -1.201 2.617 0.194 RESID 136 (V): -0.470 0.751 0.021 -0.032 1.308 1.177 RESID 137 (N): 3.097 0.634 -1.562 -2.578 -1.127 1.153 RESID 138 (Y): -0.973 ----- -1.678 0.044 -0.634 -0.634 RESID 139 (E): -1.573 -0.081 0.143 -0.297 -0.216 -0.910 RESID 140 (E): 2.591 -0.193 0.530 -0.500 0.196 -1.176 RESID 141 (F): 4.189 ----- 0.030 1.307 0.342 1.016 RESID 142 (V): -0.386 ----- 1.862 -0.373 -0.666 -0.031 RESID 143 (Q): 2.414 -0.056 0.127 0.360 -1.052 -0.413 RESID 144 (M): 0.876 ----- 0.240 0.414 -1.071 -0.374 RESID 145 (M): -2.058 0.154 0.940 0.239 -1.599 -0.398 RESID 146 (T): -2.440 0.203 0.024 -1.384 1.577 -0.509 RESID 147 (A): 2.142 -0.176 0.523 1.282 -1.019 -0.062 DATA CS_STAT_INFO N RMS: 2.594 ppm Count: 67 Average Difference: -0.561 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 58 Average Difference: -0.118 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 67 Average Difference: -0.102 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 69 Average Difference: -0.136 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 2.383 ppm Count: 64 Average Difference: -0.335 +/- 2.378 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 67 Average Difference: -0.186 +/- 0.700 ppm