For BMRB entry 17883: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.449 -0.167 RESID 126 (G): N 110.154 110.154 109.040 1.114 RESID 126 (G): CA 45.303 45.303 45.157 0.146 RESID 126 (G): H 8.386 8.386 8.428 -0.042 RESID 127 (K): N 121.023 121.023 119.384 1.639 RESID 127 (K): HA 4.336 4.336 4.586 -0.250 RESID 127 (K): CA 18.291 18.291 55.409 -37.118 RESID 127 (K): CB 33.260 33.260 34.582 -1.322 RESID 127 (K): H 8.206 8.206 8.306 -0.100 RESID 128 (S): N 116.873 116.873 116.347 0.526 RESID 128 (S): HA 4.444 4.444 4.499 -0.055 RESID 128 (S): CA 20.485 20.485 58.263 -37.778 RESID 128 (S): CB 25.927 25.927 63.309 -37.382 RESID 128 (S): H 8.355 8.355 8.274 0.081 RESID 129 (M): N 122.532 122.532 120.812 1.720 RESID 129 (M): HA 4.484 4.484 4.801 -0.317 RESID 129 (M): CA 17.534 17.534 55.101 -37.567 RESID 129 (M): CB 32.804 32.804 34.843 -2.039 RESID 129 (M): H 8.418 8.418 8.271 0.147 RESID 130 (Q): N 121.620 121.620 118.830 2.790 RESID 130 (Q): HA 4.294 4.294 4.583 -0.289 RESID 130 (Q): CA 18.060 18.060 55.185 -37.125 RESID 130 (Q): CB 29.580 29.580 31.887 -2.307 RESID 130 (Q): H 8.289 8.289 8.104 0.185 RESID 131 (K): N 123.143 123.143 122.328 0.815 RESID 131 (K): HA 4.280 4.280 4.125 0.155 RESID 131 (K): CA 18.271 18.271 56.967 -38.696 RESID 131 (K): CB 33.091 33.091 31.860 1.231 RESID 131 (K): H 8.353 8.353 8.463 -0.110 RESID 132 (R): N 122.850 122.850 124.209 -1.359 RESID 132 (R): HA 4.300 4.300 4.812 -0.512 RESID 132 (R): CA 18.221 18.221 54.296 -36.075 RESID 132 (R): CB 30.995 30.995 32.976 -1.981 RESID 132 (R): H 8.345 8.345 8.109 0.236 RESID 133 (R): N 123.180 123.180 118.772 4.408 RESID 133 (R): HA 4.309 4.309 5.024 -0.715 RESID 133 (R): CA 18.136 18.136 55.061 -36.925 RESID 133 (R): CB 30.974 30.974 33.008 -2.034 RESID 133 (R): H 8.448 8.448 8.544 -0.096 RESID 134 (S): N 117.456 117.456 115.806 1.650 RESID 134 (S): HA 4.399 4.399 4.096 0.303 RESID 134 (S): CA 20.483 20.483 58.561 -38.078 RESID 134 (S): CB 25.962 25.962 63.631 -37.669 RESID 134 (S): H 8.374 8.374 8.348 0.026 RESID 135 (K): N 123.370 123.370 122.033 1.337 RESID 135 (K): HA 4.234 4.234 4.032 0.202 RESID 135 (K): CA 19.024 19.024 58.007 -38.983 RESID 135 (K): CB 32.780 32.780 32.596 0.184 RESID 135 (K): H 8.217 8.217 8.305 -0.088 RESID 136 (G): N 111.029 111.029 111.253 -0.224 RESID 136 (G): CA 45.264 45.264 44.789 0.475 RESID 136 (G): H 8.767 8.767 8.648 0.119 RESID 137 (D): N 120.870 120.870 120.323 0.547 RESID 137 (D): HA 4.570 4.570 5.001 -0.431 RESID 137 (D): CA 16.075 16.075 52.936 -36.861 RESID 137 (D): CB 41.218 41.218 43.840 -2.622 RESID 137 (D): H 8.086 8.086 7.790 0.296 RESID 138 (R): N 118.980 118.980 118.789 0.191 RESID 138 (R): HA 4.734 4.734 4.472 0.262 RESID 138 (R): CA 16.555 16.555 54.494 -37.939 RESID 138 (R): CB 32.736 32.736 33.363 -0.627 RESID 138 (R): H 8.333 8.333 8.333 0.000 RESID 139 (C): C 127.458 127.458 175.888 -48.430 RESID 139 (C): CA 21.714 21.714 59.665 -37.951 RESID 139 (C): CB 29.858 29.858 27.354 2.504 RESID 140 (Y): N 130.460 130.460 126.239 4.221 RESID 140 (Y): HA 4.745 4.745 4.415 0.330 RESID 140 (Y): CA 19.257 19.257 57.940 -38.682 RESID 140 (Y): CB 37.385 37.385 36.729 0.656 RESID 140 (Y): H 9.104 9.104 8.653 0.451 RESID 141 (N): N 120.993 120.993 115.270 5.723 RESID 141 (N): HA 5.087 5.087 4.893 0.194 RESID 141 (N): CA 18.433 18.433 54.437 -36.004 RESID 141 (N): CB 40.457 40.457 41.223 -0.766 RESID 141 (N): H 9.876 9.876 7.692 2.184 RESID 142 (C): C 8.902 8.902 175.101 -166.199 RESID 142 (C): CA 20.879 20.879 57.916 -37.038 RESID 142 (C): CB 34.421 34.421 30.782 3.639 RESID 143 (G): N 113.706 113.706 111.012 2.694 RESID 143 (G): CA 46.119 46.119 44.883 1.236 RESID 143 (G): H 8.163 8.163 7.881 0.282 RESID 144 (G): N 113.433 113.433 107.254 6.179 RESID 144 (G): CA 43.976 43.976 43.461 0.515 RESID 144 (G): H 9.424 9.424 7.584 1.840 RESID 145 (L): N 119.128 119.128 115.944 3.184 RESID 145 (L): HA 4.573 4.573 4.455 0.118 RESID 145 (L): CA 17.535 17.535 55.344 -37.809 RESID 145 (L): CB 43.767 43.767 42.565 1.202 RESID 145 (L): H 8.344 8.344 8.223 0.121 RESID 146 (D): N 113.621 113.621 118.620 -4.999 RESID 146 (D): HA 4.430 4.430 4.416 0.014 RESID 146 (D): CA 17.034 17.034 55.388 -38.354 RESID 146 (D): CB 39.633 39.633 41.058 -1.425 RESID 146 (D): H 8.496 8.496 8.181 0.315 RESID 147 (H): N 111.576 111.576 112.120 -0.544 RESID 147 (H): HA 4.484 4.484 4.434 0.050 RESID 147 (H): CA 18.276 18.276 54.508 -36.232 RESID 147 (H): CB 29.991 29.991 30.511 -0.520 RESID 147 (H): H 7.096 7.096 7.169 -0.073 RESID 148 (H): N 115.980 115.980 114.971 1.009 RESID 148 (H): HA 4.815 4.815 4.636 0.179 RESID 148 (H): CA 13.372 13.372 54.039 -40.667 RESID 148 (H): CB 32.707 32.707 33.819 -1.112 RESID 148 (H): H 8.647 8.647 8.357 0.290 RESID 149 (A): N 124.605 124.605 123.676 0.929 RESID 149 (A): HA 4.577 4.577 4.221 0.356 RESID 149 (A): CA 18.666 18.666 54.504 -35.838 RESID 149 (A): CB 18.465 18.465 19.104 -0.639 RESID 149 (A): H 9.235 9.235 8.808 0.427 RESID 150 (K): N 118.194 118.194 113.921 4.273 RESID 150 (K): HA 4.278 4.278 4.382 -0.104 RESID 150 (K): CA 20.701 20.701 57.163 -36.462 RESID 150 (K): CB 31.750 31.750 32.180 -0.430 RESID 150 (K): H 9.124 9.124 8.160 0.964 RESID 151 (E): N 116.342 116.342 118.686 -2.344 RESID 151 (E): HA 4.524 4.524 4.477 0.047 RESID 151 (E): CA 17.290 17.290 55.882 -38.592 RESID 151 (E): CB 30.105 30.105 30.726 -0.621 RESID 151 (E): H 7.885 7.885 8.109 -0.224 RESID 152 (C): C 124.889 124.889 175.406 -50.517 RESID 152 (C): CA 24.859 24.859 60.048 -35.189 RESID 152 (C): CB 30.530 30.530 28.784 1.746 RESID 153 (K): N 127.339 127.339 122.345 4.994 RESID 153 (K): HA 4.372 4.372 4.487 -0.115 RESID 153 (K): CA 18.318 18.318 56.222 -37.904 RESID 153 (K): CB 32.582 32.582 31.652 0.930 RESID 153 (K): H 8.616 8.616 8.653 -0.037 RESID 154 (L): N 124.669 124.669 119.342 5.327 RESID 154 (L): HA 4.658 4.658 4.899 -0.241 RESID 154 (L): CA 15.583 15.583 51.611 -36.028 RESID 154 (L): CB 41.617 41.617 41.407 0.209 RESID 154 (L): H 8.346 8.346 7.381 0.965 RESID 155 (P): HA 4.679 4.679 4.584 0.095 RESID 155 (P): CA 23.589 23.589 61.482 -37.893 RESID 155 (P): CB 30.367 30.367 30.886 -0.519 RESID 156 (P): HA 4.578 4.578 4.550 0.028 RESID 156 (P): CA 25.872 25.872 62.844 -36.972 RESID 156 (P): CB 31.742 31.742 31.338 0.404 RESID 157 (Q): N 125.254 125.254 123.361 1.893 RESID 157 (Q): HA 4.671 4.671 4.581 0.090 RESID 157 (Q): CA 14.236 14.236 53.417 -39.181 RESID 157 (Q): CB 29.793 29.793 28.050 1.743 RESID 157 (Q): H 9.106 9.106 8.296 0.810 RESID 158 (P): HA 4.444 4.444 4.501 -0.057 RESID 158 (P): CA 24.741 24.741 62.692 -37.951 RESID 158 (P): CB 32.040 32.040 32.186 -0.146 RESID 159 (K): N 122.637 122.637 122.938 -0.301 RESID 159 (K): HA 4.024 4.024 4.346 -0.322 RESID 159 (K): CA 19.790 19.790 56.306 -36.516 RESID 159 (K): CB 33.241 33.241 32.834 0.407 RESID 159 (K): H 8.383 8.383 8.424 -0.041 RESID 160 (K): N 121.549 121.549 121.030 0.519 RESID 160 (K): HA 4.504 4.504 4.380 0.124 RESID 160 (K): CA 16.197 16.197 54.606 -38.409 RESID 160 (K): CB 35.359 35.359 35.068 0.291 RESID 160 (K): H 8.116 8.116 8.116 -0.000 RESID 161 (C): C 128.764 128.764 176.542 -47.778 RESID 161 (C): CA 22.259 22.259 59.111 -36.852 RESID 161 (C): CB 29.707 29.707 27.768 1.939 RESID 162 (H): N 127.527 127.527 126.088 1.439 RESID 162 (H): HA 4.698 4.698 4.447 0.251 RESID 162 (H): CA 20.554 20.554 57.281 -36.727 RESID 162 (H): CB 31.866 31.866 28.663 3.203 RESID 162 (H): H 8.420 8.420 8.787 -0.367 RESID 163 (F): N 121.900 121.900 116.065 5.835 RESID 163 (F): HA 4.776 4.776 4.720 0.056 RESID 163 (F): CA 22.952 22.952 59.172 -36.220 RESID 163 (F): CB 40.608 40.608 41.283 -0.675 RESID 163 (F): H 9.692 9.692 7.522 2.170 RESID 164 (C): C 118.605 118.605 174.255 -55.650 RESID 164 (C): CA 21.016 21.016 57.827 -36.811 RESID 164 (C): CB 33.385 33.385 29.878 3.507 RESID 165 (Q): N 116.100 116.100 117.632 -1.532 RESID 165 (Q): HA 4.039 4.039 4.015 0.024 RESID 165 (Q): CA 20.209 20.209 56.903 -36.694 RESID 165 (Q): CB 25.647 25.647 25.981 -0.334 RESID 165 (Q): H 8.225 8.225 8.442 -0.217 RESID 166 (S): N 115.531 115.531 115.024 0.507 RESID 166 (S): HA 4.369 4.369 4.500 -0.131 RESID 166 (S): CA 20.875 20.875 58.175 -37.300 RESID 166 (S): CB 27.053 27.053 63.156 -36.103 RESID 166 (S): H 8.174 8.174 7.392 0.782 RESID 167 (I): N 119.139 119.139 124.737 -5.598 RESID 167 (I): HA 4.648 4.648 3.748 0.900 RESID 167 (I): CA 23.636 23.636 63.087 -39.451 RESID 167 (I): CB 38.855 38.855 37.939 0.916 RESID 167 (I): H 8.180 8.180 8.545 -0.365 RESID 168 (S): N 115.414 115.414 115.208 0.206 RESID 168 (S): HA 4.378 4.378 4.218 0.160 RESID 168 (S): CA 21.235 21.235 59.986 -38.751 RESID 168 (S): CB 26.564 26.564 63.318 -36.754 RESID 168 (S): H 8.578 8.578 8.107 0.471 RESID 169 (H): N 113.925 113.925 113.693 0.232 RESID 169 (H): HA 4.662 4.662 4.770 -0.108 RESID 169 (H): CA 17.936 17.936 54.354 -36.418 RESID 169 (H): CB 30.037 30.037 30.921 -0.884 RESID 169 (H): H 6.895 6.895 7.252 -0.357 RESID 170 (M): N 116.287 116.287 116.515 -0.228 RESID 170 (M): HA 4.628 4.628 4.776 -0.148 RESID 170 (M): CA 15.843 15.843 53.347 -37.504 RESID 170 (M): CB 35.509 35.509 36.406 -0.897 RESID 170 (M): H 8.205 8.205 8.374 -0.169 RESID 171 (V): N 121.390 121.390 124.943 -3.553 RESID 171 (V): HA 4.690 4.690 3.836 0.854 RESID 171 (V): CA 28.094 28.094 65.375 -37.281 RESID 171 (V): CB 32.225 32.225 31.546 0.679 RESID 171 (V): H 9.582 9.582 8.890 0.692 RESID 172 (A): N 125.175 125.175 120.644 4.531 RESID 172 (A): HA 4.192 4.192 4.221 -0.029 RESID 172 (A): CA 16.763 16.763 54.109 -37.346 RESID 172 (A): CB 18.619 18.619 18.481 0.138 RESID 172 (A): H 9.104 9.104 8.226 0.878 RESID 173 (S): N 110.752 110.752 110.643 0.109 RESID 173 (S): HA 4.678 4.678 4.512 0.166 RESID 173 (S): CA 18.224 18.224 57.008 -38.784 RESID 173 (S): CB 25.940 25.940 64.504 -38.564 RESID 173 (S): H 8.036 8.036 7.903 0.133 RESID 174 (C): C 125.853 125.853 174.388 -48.535 RESID 174 (C): CA 19.867 19.867 57.737 -37.870 RESID 174 (C): CB 31.223 31.223 27.475 3.748 RESID 175 (P): HA 4.410 4.410 4.243 0.167 RESID 175 (P): CA 26.044 26.044 64.545 -38.501 RESID 175 (P): CB 32.170 32.170 31.567 0.603 RESID 176 (L): N 121.682 121.682 119.222 2.460 RESID 176 (L): HA 4.293 4.293 4.195 0.098 RESID 176 (L): CA 18.579 18.579 56.934 -38.355 RESID 176 (L): CB 41.777 41.777 42.057 -0.280 RESID 176 (L): H 8.448 8.448 7.315 1.133 RESID 177 (K): N 121.630 121.630 119.619 2.011 RESID 177 (K): HA 3.292 3.292 3.832 -0.540 RESID 177 (K): CA 19.459 19.459 58.833 -39.374 RESID 177 (K): CB 32.203 32.203 30.624 1.579 RESID 177 (K): H 7.434 7.434 7.491 -0.057 RESID 178 (A): N 121.311 121.311 122.152 -0.841 RESID 178 (A): HA 4.151 4.151 4.074 0.077 RESID 178 (A): CA 15.328 15.328 54.400 -39.072 RESID 178 (A): CB 18.722 18.722 18.429 0.293 RESID 178 (A): H 7.454 7.454 7.895 -0.441 RESID 179 (Q): N 117.386 117.386 113.515 3.871 RESID 179 (Q): HA 4.260 4.260 4.526 -0.266 RESID 179 (Q): CA 18.268 18.268 55.628 -37.360 RESID 179 (Q): CB 29.347 29.347 28.782 0.565 RESID 179 (Q): H 7.724 7.724 7.939 -0.215 RESID 180 (Q): N 119.845 119.845 118.125 1.720 RESID 180 (Q): HA 4.336 4.336 4.631 -0.295 RESID 180 (Q): CA 18.105 18.105 56.243 -38.138 RESID 180 (Q): CB 29.695 29.695 31.569 -1.874 RESID 180 (Q): H 7.990 7.990 7.952 0.038 RESID 181 (G): N 109.618 109.618 108.862 0.756 RESID 181 (G): CA 44.760 44.760 45.652 -0.892 RESID 181 (G): H 8.140 8.140 8.063 0.077 RESID 182 (P): HA 4.447 4.447 4.353 0.094 RESID 182 (P): CA 25.548 25.548 63.153 -37.605 RESID 182 (P): CB 32.210 32.210 31.998 0.212 RESID 183 (S): N 115.904 115.904 114.452 1.452 RESID 183 (S): HA 4.451 4.451 4.194 0.257 RESID 183 (S): CA 20.426 20.426 58.500 -38.074 RESID 183 (S): CB 25.923 25.923 63.776 -37.853 RESID 183 (S): H 8.374 8.374 7.772 0.602 RESID 184 (A): N 126.051 126.051 123.905 2.146 RESID 184 (A): HA 4.342 4.342 4.489 -0.147 RESID 184 (A): CA 14.752 14.752 52.193 -37.441 RESID 184 (A): CB 19.335 19.335 19.787 -0.452 RESID 184 (A): H 8.264 8.264 8.427 -0.163 RESID 185 (Q): N 119.425 119.425 119.409 0.016 RESID 185 (Q): HA 4.348 4.348 4.680 -0.332 RESID 185 (Q): CA 17.991 17.991 55.731 -37.740 RESID 185 (Q): CB 29.672 29.672 31.448 -1.776 RESID 185 (Q): H 8.239 8.239 8.074 0.165 N HA C CA CB H RESID 126 (G): 1.114 ----- ----- 0.146 ----- -0.042 RESID 127 (K): 1.639 -0.250 ----- -37.118 -1.322 -0.100 RESID 128 (S): 0.526 -0.055 ----- -37.778 -37.382 0.081 RESID 129 (M): 1.720 -0.317 ----- -37.567 -2.039 0.147 RESID 130 (Q): 2.790 -0.289 ----- -37.125 -2.307 0.185 RESID 131 (K): 0.815 0.155 ----- -38.696 1.231 -0.110 RESID 132 (R): -1.359 -0.512 ----- -36.075 -1.981 0.236 RESID 133 (R): 4.408 -0.715 ----- -36.925 -2.034 -0.096 RESID 134 (S): 1.650 0.303 ----- -38.078 -37.669 0.026 RESID 135 (K): 1.337 0.202 ----- -38.983 0.184 -0.088 RESID 136 (G): -0.224 ----- ----- 0.475 ----- 0.119 RESID 137 (D): 0.547 -0.431 ----- -36.861 -2.622 0.296 RESID 138 (R): 0.191 0.262 ----- -37.939 -0.627 0.000 RESID 139 (C): ----- ----- -48.430 -37.951 2.504 ----- RESID 140 (Y): 4.221 0.330 ----- -38.682 0.656 0.451 RESID 141 (N): 5.723 0.194 ----- -36.004 -0.766 2.184 RESID 142 (C): ----- ----- -166.199 -37.038 3.639 ----- RESID 143 (G): 2.694 ----- ----- 1.236 ----- 0.282 RESID 144 (G): 6.179 ----- ----- 0.515 ----- 1.840 RESID 145 (L): 3.184 0.118 ----- -37.809 1.202 0.121 RESID 146 (D): -4.999 0.014 ----- -38.354 -1.425 0.315 RESID 147 (H): -0.544 0.050 ----- -36.232 -0.520 -0.073 RESID 148 (H): 1.009 0.179 ----- -40.667 -1.112 0.290 RESID 149 (A): 0.929 0.356 ----- -35.838 -0.639 0.427 RESID 150 (K): 4.273 -0.104 ----- -36.462 -0.430 0.964 RESID 151 (E): -2.344 0.047 ----- -38.592 -0.621 -0.224 RESID 152 (C): ----- ----- -50.517 -35.189 1.746 ----- RESID 153 (K): 4.994 -0.115 ----- -37.904 0.930 -0.037 RESID 154 (L): 5.327 -0.241 ----- -36.028 0.209 0.965 RESID 155 (P): ----- 0.095 ----- -37.893 -0.519 ----- RESID 156 (P): ----- 0.028 ----- -36.972 0.404 ----- RESID 157 (Q): 1.893 0.090 ----- -39.181 1.743 0.810 RESID 158 (P): ----- -0.057 ----- -37.951 -0.146 ----- RESID 159 (K): -0.301 -0.322 ----- -36.516 0.407 -0.041 RESID 160 (K): 0.519 0.124 ----- -38.409 0.291 -0.000 RESID 161 (C): ----- ----- -47.778 -36.852 1.939 ----- RESID 162 (H): 1.439 0.251 ----- -36.727 3.203 -0.367 RESID 163 (F): 5.835 0.056 ----- -36.220 -0.675 2.170 RESID 164 (C): ----- ----- -55.650 -36.811 3.507 ----- RESID 165 (Q): -1.532 0.024 ----- -36.694 -0.334 -0.217 RESID 166 (S): 0.507 -0.131 ----- -37.300 -36.103 0.782 RESID 167 (I): -5.598 0.900 ----- -39.451 0.916 -0.365 RESID 168 (S): 0.206 0.160 ----- -38.751 -36.754 0.471 RESID 169 (H): 0.232 -0.108 ----- -36.418 -0.884 -0.357 RESID 170 (M): -0.228 -0.148 ----- -37.504 -0.897 -0.169 RESID 171 (V): -3.553 0.854 ----- -37.281 0.679 0.692 RESID 172 (A): 4.531 -0.029 ----- -37.346 0.138 0.878 RESID 173 (S): 0.109 0.166 ----- -38.784 -38.564 0.133 RESID 174 (C): ----- ----- -48.535 -37.870 3.748 ----- RESID 175 (P): ----- 0.167 ----- -38.501 0.603 ----- RESID 176 (L): 2.460 0.098 ----- -38.355 -0.280 1.133 RESID 177 (K): 2.011 -0.540 ----- -39.374 1.579 -0.057 RESID 178 (A): -0.841 0.077 ----- -39.072 0.293 -0.441 RESID 179 (Q): 3.871 -0.266 ----- -37.360 0.565 -0.215 RESID 180 (Q): 1.720 -0.295 ----- -38.138 -1.874 0.038 RESID 181 (G): 0.756 ----- ----- -0.892 ----- 0.077 RESID 182 (P): ----- 0.094 ----- -37.605 0.212 ----- RESID 183 (S): 1.452 0.257 ----- -38.074 -37.853 0.602 RESID 184 (A): 2.146 -0.147 ----- -37.441 -0.452 -0.163 RESID 185 (Q): 0.016 -0.332 ----- -37.740 -1.776 0.165 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 49 Average Difference: -1.295 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 60 Average Difference: 0.006 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 81.909 ppm Count: 6 Average Difference: 69.518 +/- 47.451 ppm DATA CS_STAT_INFO CA RMS: 36.023 ppm Count: 60 Average Difference: 34.450 +/- 10.616 ppm DATA CS_STAT_INFO CB RMS: 12.437 ppm Count: 55 Average Difference: 3.965 +/- 11.896 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 49 Average Difference: -0.280 +/- 0.596 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.740 -0.458 RESID 126 (G): N 110.154 110.154 107.794 2.360 RESID 126 (G): CA 45.303 45.303 45.149 0.154 RESID 126 (G): H 8.386 8.386 8.146 0.240 RESID 127 (K): N 121.023 121.023 119.783 1.240 RESID 127 (K): HA 4.336 4.336 4.758 -0.422 RESID 127 (K): CA 18.291 18.291 55.103 -36.812 RESID 127 (K): CB 33.260 33.260 34.844 -1.584 RESID 127 (K): H 8.206 8.206 8.354 -0.148 RESID 128 (S): N 116.873 116.873 114.554 2.319 RESID 128 (S): HA 4.444 4.444 4.495 -0.051 RESID 128 (S): CA 20.485 20.485 58.132 -37.647 RESID 128 (S): CB 25.927 25.927 63.874 -37.947 RESID 128 (S): H 8.355 8.355 8.217 0.138 RESID 129 (M): N 122.532 122.532 119.945 2.587 RESID 129 (M): HA 4.484 4.484 4.272 0.212 RESID 129 (M): CA 17.534 17.534 57.455 -39.921 RESID 129 (M): CB 32.804 32.804 33.090 -0.286 RESID 129 (M): H 8.418 8.418 8.112 0.306 RESID 130 (Q): N 121.620 121.620 118.267 3.353 RESID 130 (Q): HA 4.294 4.294 4.638 -0.344 RESID 130 (Q): CA 18.060 18.060 54.903 -36.843 RESID 130 (Q): CB 29.580 29.580 30.052 -0.472 RESID 130 (Q): H 8.289 8.289 8.093 0.196 RESID 131 (K): N 123.143 123.143 119.962 3.181 RESID 131 (K): HA 4.280 4.280 4.085 0.195 RESID 131 (K): CA 18.271 18.271 57.998 -39.727 RESID 131 (K): CB 33.091 33.091 32.294 0.797 RESID 131 (K): H 8.353 8.353 8.513 -0.160 RESID 132 (R): N 122.850 122.850 115.881 6.969 RESID 132 (R): HA 4.300 4.300 4.647 -0.347 RESID 132 (R): CA 18.221 18.221 54.483 -36.262 RESID 132 (R): CB 30.995 30.995 32.229 -1.234 RESID 132 (R): H 8.345 8.345 7.802 0.543 RESID 133 (R): N 123.180 123.180 119.291 3.889 RESID 133 (R): HA 4.309 4.309 4.797 -0.488 RESID 133 (R): CA 18.136 18.136 55.561 -37.425 RESID 133 (R): CB 30.974 30.974 32.360 -1.386 RESID 133 (R): H 8.448 8.448 8.460 -0.012 RESID 134 (S): N 117.456 117.456 115.979 1.477 RESID 134 (S): HA 4.399 4.399 4.597 -0.198 RESID 134 (S): CA 20.483 20.483 58.096 -37.612 RESID 134 (S): CB 25.962 25.962 64.065 -38.103 RESID 134 (S): H 8.374 8.374 8.505 -0.131 RESID 135 (K): N 123.370 123.370 120.002 3.368 RESID 135 (K): HA 4.234 4.234 4.234 0.000 RESID 135 (K): CA 19.024 19.024 56.712 -37.688 RESID 135 (K): CB 32.780 32.780 31.899 0.881 RESID 135 (K): H 8.217 8.217 7.918 0.299 RESID 136 (G): N 111.029 111.029 107.533 3.496 RESID 136 (G): CA 45.264 45.264 45.318 -0.054 RESID 136 (G): H 8.767 8.767 8.292 0.475 RESID 137 (D): N 120.870 120.870 119.889 0.981 RESID 137 (D): HA 4.570 4.570 4.893 -0.323 RESID 137 (D): CA 16.075 16.075 53.170 -37.095 RESID 137 (D): CB 41.218 41.218 43.101 -1.883 RESID 137 (D): H 8.086 8.086 7.673 0.413 RESID 138 (R): N 118.980 118.980 118.587 0.393 RESID 138 (R): HA 4.734 4.734 4.381 0.353 RESID 138 (R): CA 16.555 16.555 54.278 -37.723 RESID 138 (R): CB 32.736 32.736 33.658 -0.922 RESID 138 (R): H 8.333 8.333 8.120 0.213 RESID 139 (C): C 127.458 127.458 176.028 -48.570 RESID 139 (C): CA 21.714 21.714 59.306 -37.593 RESID 139 (C): CB 29.858 29.858 26.826 3.032 RESID 140 (Y): N 130.460 130.460 126.318 4.142 RESID 140 (Y): HA 4.745 4.745 4.391 0.354 RESID 140 (Y): CA 19.257 19.257 58.880 -39.623 RESID 140 (Y): CB 37.385 37.385 36.950 0.435 RESID 140 (Y): H 9.104 9.104 8.650 0.454 RESID 141 (N): N 120.993 120.993 115.139 5.854 RESID 141 (N): HA 5.087 5.087 4.872 0.215 RESID 141 (N): CA 18.433 18.433 54.211 -35.778 RESID 141 (N): CB 40.457 40.457 41.026 -0.569 RESID 141 (N): H 9.876 9.876 7.676 2.200 RESID 142 (C): C 8.902 8.902 174.648 -165.746 RESID 142 (C): CA 20.879 20.879 58.103 -37.224 RESID 142 (C): CB 34.421 34.421 30.868 3.553 RESID 143 (G): N 113.706 113.706 110.843 2.863 RESID 143 (G): CA 46.119 46.119 44.956 1.163 RESID 143 (G): H 8.163 8.163 7.981 0.182 RESID 144 (G): N 113.433 113.433 107.255 6.178 RESID 144 (G): CA 43.976 43.976 43.459 0.517 RESID 144 (G): H 9.424 9.424 7.707 1.717 RESID 145 (L): N 119.128 119.128 115.530 3.598 RESID 145 (L): HA 4.573 4.573 4.441 0.132 RESID 145 (L): CA 17.535 17.535 55.452 -37.917 RESID 145 (L): CB 43.767 43.767 42.406 1.361 RESID 145 (L): H 8.344 8.344 8.122 0.222 RESID 146 (D): N 113.621 113.621 118.106 -4.485 RESID 146 (D): HA 4.430 4.430 4.386 0.044 RESID 146 (D): CA 17.034 17.034 55.418 -38.384 RESID 146 (D): CB 39.633 39.633 40.916 -1.283 RESID 146 (D): H 8.496 8.496 8.040 0.456 RESID 147 (H): N 111.576 111.576 112.308 -0.732 RESID 147 (H): HA 4.484 4.484 4.817 -0.333 RESID 147 (H): CA 18.276 18.276 54.623 -36.347 RESID 147 (H): CB 29.991 29.991 31.328 -1.337 RESID 147 (H): H 7.096 7.096 7.037 0.059 RESID 148 (H): N 115.980 115.980 116.393 -0.413 RESID 148 (H): HA 4.815 4.815 4.764 0.051 RESID 148 (H): CA 13.372 13.372 54.200 -40.828 RESID 148 (H): CB 32.707 32.707 34.027 -1.320 RESID 148 (H): H 8.647 8.647 8.090 0.557 RESID 149 (A): N 124.605 124.605 123.883 0.722 RESID 149 (A): HA 4.577 4.577 4.195 0.382 RESID 149 (A): CA 18.666 18.666 54.740 -36.074 RESID 149 (A): CB 18.465 18.465 18.989 -0.524 RESID 149 (A): H 9.235 9.235 8.952 0.283 RESID 150 (K): N 118.194 118.194 115.269 2.925 RESID 150 (K): HA 4.278 4.278 4.271 0.007 RESID 150 (K): CA 20.701 20.701 57.728 -37.027 RESID 150 (K): CB 31.750 31.750 32.397 -0.647 RESID 150 (K): H 9.124 9.124 8.186 0.938 RESID 151 (E): N 116.342 116.342 117.971 -1.629 RESID 151 (E): HA 4.524 4.524 4.402 0.122 RESID 151 (E): CA 17.290 17.290 55.698 -38.408 RESID 151 (E): CB 30.105 30.105 30.899 -0.794 RESID 151 (E): H 7.885 7.885 8.213 -0.328 RESID 152 (C): C 124.889 124.889 175.501 -50.612 RESID 152 (C): CA 24.859 24.859 60.538 -35.679 RESID 152 (C): CB 30.530 30.530 28.696 1.834 RESID 153 (K): N 127.339 127.339 122.153 5.186 RESID 153 (K): HA 4.372 4.372 4.514 -0.142 RESID 153 (K): CA 18.318 18.318 56.310 -37.992 RESID 153 (K): CB 32.582 32.582 31.906 0.676 RESID 153 (K): H 8.616 8.616 8.668 -0.052 RESID 154 (L): N 124.669 124.669 119.510 5.159 RESID 154 (L): HA 4.658 4.658 4.919 -0.261 RESID 154 (L): CA 15.583 15.583 51.632 -36.049 RESID 154 (L): CB 41.617 41.617 41.489 0.128 RESID 154 (L): H 8.346 8.346 7.478 0.868 RESID 155 (P): HA 4.679 4.679 4.655 0.024 RESID 155 (P): CA 23.589 23.589 61.379 -37.790 RESID 155 (P): CB 30.367 30.367 31.256 -0.889 RESID 156 (P): HA 4.578 4.578 4.523 0.055 RESID 156 (P): CA 25.872 25.872 62.926 -37.054 RESID 156 (P): CB 31.742 31.742 31.338 0.404 RESID 157 (Q): N 125.254 125.254 124.481 0.773 RESID 157 (Q): HA 4.671 4.671 4.611 0.060 RESID 157 (Q): CA 14.236 14.236 53.431 -39.195 RESID 157 (Q): CB 29.793 29.793 27.984 1.809 RESID 157 (Q): H 9.106 9.106 8.322 0.784 RESID 158 (P): HA 4.444 4.444 4.477 -0.033 RESID 158 (P): CA 24.741 24.741 62.707 -37.966 RESID 158 (P): CB 32.040 32.040 32.126 -0.085 RESID 159 (K): N 122.637 122.637 123.924 -1.287 RESID 159 (K): HA 4.024 4.024 4.308 -0.284 RESID 159 (K): CA 19.790 19.790 56.157 -36.367 RESID 159 (K): CB 33.241 33.241 31.841 1.400 RESID 159 (K): H 8.383 8.383 8.468 -0.085 RESID 160 (K): N 121.549 121.549 124.233 -2.684 RESID 160 (K): HA 4.504 4.504 4.212 0.292 RESID 160 (K): CA 16.197 16.197 55.924 -39.727 RESID 160 (K): CB 35.359 35.359 33.227 2.132 RESID 160 (K): H 8.116 8.116 8.058 0.058 RESID 161 (C): C 128.764 128.764 176.277 -47.513 RESID 161 (C): CA 22.259 22.259 59.348 -37.089 RESID 161 (C): CB 29.707 29.707 27.534 2.173 RESID 162 (H): N 127.527 127.527 126.420 1.107 RESID 162 (H): HA 4.698 4.698 4.442 0.256 RESID 162 (H): CA 20.554 20.554 57.337 -36.783 RESID 162 (H): CB 31.866 31.866 28.704 3.162 RESID 162 (H): H 8.420 8.420 8.847 -0.427 RESID 163 (F): N 121.900 121.900 116.988 4.912 RESID 163 (F): HA 4.776 4.776 4.741 0.035 RESID 163 (F): CA 22.952 22.952 59.048 -36.096 RESID 163 (F): CB 40.608 40.608 41.744 -1.136 RESID 163 (F): H 9.692 9.692 7.604 2.088 RESID 164 (C): C 118.605 118.605 175.121 -56.516 RESID 164 (C): CA 21.016 21.016 57.081 -36.065 RESID 164 (C): CB 33.385 33.385 29.493 3.892 RESID 165 (Q): N 116.100 116.100 118.081 -1.981 RESID 165 (Q): HA 4.039 4.039 4.055 -0.016 RESID 165 (Q): CA 20.209 20.209 57.011 -36.802 RESID 165 (Q): CB 25.647 25.647 26.119 -0.472 RESID 165 (Q): H 8.225 8.225 8.487 -0.262 RESID 166 (S): N 115.531 115.531 114.706 0.825 RESID 166 (S): HA 4.369 4.369 4.505 -0.136 RESID 166 (S): CA 20.875 20.875 58.159 -37.284 RESID 166 (S): CB 27.053 27.053 63.245 -36.192 RESID 166 (S): H 8.174 8.174 7.401 0.773 RESID 167 (I): N 119.139 119.139 124.566 -5.427 RESID 167 (I): HA 4.648 4.648 3.792 0.856 RESID 167 (I): CA 23.636 23.636 63.123 -39.487 RESID 167 (I): CB 38.855 38.855 38.033 0.822 RESID 167 (I): H 8.180 8.180 8.559 -0.379 RESID 168 (S): N 115.414 115.414 115.724 -0.310 RESID 168 (S): HA 4.378 4.378 4.217 0.161 RESID 168 (S): CA 21.235 21.235 59.703 -38.468 RESID 168 (S): CB 26.564 26.564 63.225 -36.661 RESID 168 (S): H 8.578 8.578 8.225 0.353 RESID 169 (H): N 113.925 113.925 115.546 -1.621 RESID 169 (H): HA 4.662 4.662 4.777 -0.115 RESID 169 (H): CA 17.936 17.936 54.390 -36.454 RESID 169 (H): CB 30.037 30.037 30.970 -0.933 RESID 169 (H): H 6.895 6.895 7.162 -0.267 RESID 170 (M): N 116.287 116.287 116.212 0.075 RESID 170 (M): HA 4.628 4.628 4.850 -0.222 RESID 170 (M): CA 15.843 15.843 53.542 -37.699 RESID 170 (M): CB 35.509 35.509 36.673 -1.164 RESID 170 (M): H 8.205 8.205 8.341 -0.136 RESID 171 (V): N 121.390 121.390 124.698 -3.308 RESID 171 (V): HA 4.690 4.690 3.814 0.876 RESID 171 (V): CA 28.094 28.094 65.544 -37.450 RESID 171 (V): CB 32.225 32.225 32.110 0.115 RESID 171 (V): H 9.582 9.582 8.951 0.631 RESID 172 (A): N 125.175 125.175 121.745 3.430 RESID 172 (A): HA 4.192 4.192 4.258 -0.066 RESID 172 (A): CA 16.763 16.763 54.276 -37.513 RESID 172 (A): CB 18.619 18.619 18.468 0.151 RESID 172 (A): H 9.104 9.104 8.252 0.852 RESID 173 (S): N 110.752 110.752 110.458 0.294 RESID 173 (S): HA 4.678 4.678 4.558 0.120 RESID 173 (S): CA 18.224 18.224 57.420 -39.196 RESID 173 (S): CB 25.940 25.940 64.285 -38.345 RESID 173 (S): H 8.036 8.036 7.956 0.080 RESID 174 (C): C 125.853 125.853 174.428 -48.575 RESID 174 (C): CA 19.867 19.867 57.827 -37.960 RESID 174 (C): CB 31.223 31.223 27.604 3.619 RESID 175 (P): HA 4.410 4.410 4.248 0.162 RESID 175 (P): CA 26.044 26.044 64.512 -38.468 RESID 175 (P): CB 32.170 32.170 31.644 0.526 RESID 176 (L): N 121.682 121.682 119.252 2.430 RESID 176 (L): HA 4.293 4.293 4.188 0.105 RESID 176 (L): CA 18.579 18.579 57.054 -38.475 RESID 176 (L): CB 41.777 41.777 42.058 -0.281 RESID 176 (L): H 8.448 8.448 7.309 1.139 RESID 177 (K): N 121.630 121.630 119.318 2.312 RESID 177 (K): HA 3.292 3.292 3.845 -0.553 RESID 177 (K): CA 19.459 19.459 58.779 -39.320 RESID 177 (K): CB 32.203 32.203 30.581 1.622 RESID 177 (K): H 7.434 7.434 7.522 -0.088 RESID 178 (A): N 121.311 121.311 122.585 -1.274 RESID 178 (A): HA 4.151 4.151 4.090 0.061 RESID 178 (A): CA 15.328 15.328 54.438 -39.110 RESID 178 (A): CB 18.722 18.722 18.375 0.347 RESID 178 (A): H 7.454 7.454 8.084 -0.630 RESID 179 (Q): N 117.386 117.386 113.321 4.065 RESID 179 (Q): HA 4.260 4.260 4.538 -0.278 RESID 179 (Q): CA 18.268 18.268 55.606 -37.338 RESID 179 (Q): CB 29.347 29.347 29.229 0.118 RESID 179 (Q): H 7.724 7.724 7.921 -0.197 RESID 180 (Q): N 119.845 119.845 118.087 1.758 RESID 180 (Q): HA 4.336 4.336 4.701 -0.365 RESID 180 (Q): CA 18.105 18.105 55.983 -37.877 RESID 180 (Q): CB 29.695 29.695 31.178 -1.483 RESID 180 (Q): H 7.990 7.990 7.754 0.236 RESID 181 (G): N 109.618 109.618 108.039 1.579 RESID 181 (G): CA 44.760 44.760 45.295 -0.535 RESID 181 (G): H 8.140 8.140 7.921 0.219 RESID 182 (P): HA 4.447 4.447 4.282 0.165 RESID 182 (P): CA 25.548 25.548 63.808 -38.260 RESID 182 (P): CB 32.210 32.210 32.453 -0.243 RESID 183 (S): N 115.904 115.904 109.348 6.556 RESID 183 (S): HA 4.451 4.451 4.454 -0.003 RESID 183 (S): CA 20.426 20.426 56.826 -36.400 RESID 183 (S): CB 25.923 25.923 64.935 -39.012 RESID 183 (S): H 8.374 8.374 7.441 0.933 RESID 184 (A): N 126.051 126.051 123.495 2.556 RESID 184 (A): HA 4.342 4.342 4.515 -0.173 RESID 184 (A): CA 14.752 14.752 52.085 -37.333 RESID 184 (A): CB 19.335 19.335 20.460 -1.125 RESID 184 (A): H 8.264 8.264 8.468 -0.204 RESID 185 (Q): N 119.425 119.425 120.013 -0.588 RESID 185 (Q): HA 4.348 4.348 4.067 0.281 RESID 185 (Q): CA 17.991 17.991 56.479 -38.488 RESID 185 (Q): CB 29.672 29.672 29.619 0.053 RESID 185 (Q): H 8.239 8.239 7.680 0.559 N HA C CA CB H RESID 126 (G): 2.360 ----- ----- 0.154 ----- 0.240 RESID 127 (K): 1.240 -0.422 ----- -36.812 -1.584 -0.148 RESID 128 (S): 2.319 -0.051 ----- -37.647 -37.947 0.138 RESID 129 (M): 2.587 0.212 ----- -39.921 -0.286 0.306 RESID 130 (Q): 3.353 -0.344 ----- -36.843 -0.472 0.196 RESID 131 (K): 3.181 0.195 ----- -39.727 0.797 -0.160 RESID 132 (R): 6.969 -0.347 ----- -36.262 -1.234 0.543 RESID 133 (R): 3.889 -0.488 ----- -37.425 -1.386 -0.012 RESID 134 (S): 1.477 -0.198 ----- -37.612 -38.103 -0.131 RESID 135 (K): 3.368 0.000 ----- -37.688 0.881 0.299 RESID 136 (G): 3.496 ----- ----- -0.054 ----- 0.475 RESID 137 (D): 0.981 -0.323 ----- -37.095 -1.883 0.413 RESID 138 (R): 0.393 0.353 ----- -37.723 -0.922 0.213 RESID 139 (C): ----- ----- -48.570 -37.593 3.032 ----- RESID 140 (Y): 4.142 0.354 ----- -39.623 0.435 0.454 RESID 141 (N): 5.854 0.215 ----- -35.778 -0.569 2.200 RESID 142 (C): ----- ----- -165.746 -37.224 3.553 ----- RESID 143 (G): 2.863 ----- ----- 1.163 ----- 0.182 RESID 144 (G): 6.178 ----- ----- 0.517 ----- 1.717 RESID 145 (L): 3.598 0.132 ----- -37.917 1.361 0.222 RESID 146 (D): -4.485 0.044 ----- -38.384 -1.283 0.456 RESID 147 (H): -0.732 -0.333 ----- -36.347 -1.337 0.059 RESID 148 (H): -0.413 0.051 ----- -40.828 -1.320 0.557 RESID 149 (A): 0.722 0.382 ----- -36.074 -0.524 0.283 RESID 150 (K): 2.925 0.007 ----- -37.027 -0.647 0.938 RESID 151 (E): -1.629 0.122 ----- -38.408 -0.794 -0.328 RESID 152 (C): ----- ----- -50.612 -35.679 1.834 ----- RESID 153 (K): 5.186 -0.142 ----- -37.992 0.676 -0.052 RESID 154 (L): 5.159 -0.261 ----- -36.049 0.128 0.868 RESID 155 (P): ----- 0.024 ----- -37.790 -0.889 ----- RESID 156 (P): ----- 0.055 ----- -37.054 0.404 ----- RESID 157 (Q): 0.773 0.060 ----- -39.195 1.809 0.784 RESID 158 (P): ----- -0.033 ----- -37.966 -0.085 ----- RESID 159 (K): -1.287 -0.284 ----- -36.367 1.400 -0.085 RESID 160 (K): -2.684 0.292 ----- -39.727 2.132 0.058 RESID 161 (C): ----- ----- -47.513 -37.089 2.173 ----- RESID 162 (H): 1.107 0.256 ----- -36.783 3.162 -0.427 RESID 163 (F): 4.912 0.035 ----- -36.096 -1.136 2.088 RESID 164 (C): ----- ----- -56.516 -36.065 3.892 ----- RESID 165 (Q): -1.981 -0.016 ----- -36.802 -0.472 -0.262 RESID 166 (S): 0.825 -0.136 ----- -37.284 -36.192 0.773 RESID 167 (I): -5.427 0.856 ----- -39.487 0.822 -0.379 RESID 168 (S): -0.310 0.161 ----- -38.468 -36.661 0.353 RESID 169 (H): -1.621 -0.115 ----- -36.454 -0.933 -0.267 RESID 170 (M): 0.075 -0.222 ----- -37.699 -1.164 -0.136 RESID 171 (V): -3.308 0.876 ----- -37.450 0.115 0.631 RESID 172 (A): 3.430 -0.066 ----- -37.513 0.151 0.852 RESID 173 (S): 0.294 0.120 ----- -39.196 -38.345 0.080 RESID 174 (C): ----- ----- -48.575 -37.960 3.619 ----- RESID 175 (P): ----- 0.162 ----- -38.468 0.526 ----- RESID 176 (L): 2.430 0.105 ----- -38.475 -0.281 1.139 RESID 177 (K): 2.312 -0.553 ----- -39.320 1.622 -0.088 RESID 178 (A): -1.274 0.061 ----- -39.110 0.347 -0.630 RESID 179 (Q): 4.065 -0.278 ----- -37.338 0.118 -0.197 RESID 180 (Q): 1.758 -0.365 ----- -37.877 -1.483 0.236 RESID 181 (G): 1.579 ----- ----- -0.535 ----- 0.219 RESID 182 (P): ----- 0.165 ----- -38.260 -0.243 ----- RESID 183 (S): 6.556 -0.003 ----- -36.400 -39.012 0.933 RESID 184 (A): 2.556 -0.173 ----- -37.333 -1.125 -0.204 RESID 185 (Q): -0.588 0.281 ----- -38.488 0.053 0.559 DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 49 Average Difference: -1.616 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 60 Average Difference: 0.001 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 81.857 ppm Count: 6 Average Difference: 69.589 +/- 47.219 ppm DATA CS_STAT_INFO CA RMS: 36.108 ppm Count: 60 Average Difference: 34.532 +/- 10.637 ppm DATA CS_STAT_INFO CB RMS: 12.540 ppm Count: 55 Average Difference: 3.878 +/- 12.036 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 49 Average Difference: -0.326 +/- 0.590 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.632 -0.350 RESID 126 (G): N 110.154 110.154 107.604 2.550 RESID 126 (G): CA 45.303 45.303 43.855 1.448 RESID 126 (G): H 8.386 8.386 7.998 0.388 RESID 127 (K): N 121.023 121.023 117.279 3.744 RESID 127 (K): HA 4.336 4.336 4.020 0.316 RESID 127 (K): CA 18.291 18.291 57.105 -38.814 RESID 127 (K): CB 33.260 33.260 32.521 0.739 RESID 127 (K): H 8.206 8.206 8.262 -0.056 RESID 128 (S): N 116.873 116.873 113.745 3.128 RESID 128 (S): HA 4.444 4.444 4.583 -0.139 RESID 128 (S): CA 20.485 20.485 57.523 -37.038 RESID 128 (S): CB 25.927 25.927 63.738 -37.811 RESID 128 (S): H 8.355 8.355 8.243 0.112 RESID 129 (M): N 122.532 122.532 118.755 3.777 RESID 129 (M): HA 4.484 4.484 4.746 -0.262 RESID 129 (M): CA 17.534 17.534 54.787 -37.253 RESID 129 (M): CB 32.804 32.804 35.014 -2.211 RESID 129 (M): H 8.418 8.418 8.533 -0.115 RESID 130 (Q): N 121.620 121.620 121.583 0.037 RESID 130 (Q): HA 4.294 4.294 4.294 0.000 RESID 130 (Q): CA 18.060 18.060 56.605 -38.545 RESID 130 (Q): CB 29.580 29.580 29.326 0.254 RESID 130 (Q): H 8.289 8.289 8.567 -0.278 RESID 131 (K): N 123.143 123.143 120.157 2.986 RESID 131 (K): HA 4.280 4.280 4.431 -0.151 RESID 131 (K): CA 18.271 18.271 56.463 -38.192 RESID 131 (K): CB 33.091 33.091 33.906 -0.815 RESID 131 (K): H 8.353 8.353 8.747 -0.394 RESID 132 (R): N 122.850 122.850 118.789 4.061 RESID 132 (R): HA 4.300 4.300 4.675 -0.375 RESID 132 (R): CA 18.221 18.221 55.143 -36.922 RESID 132 (R): CB 30.995 30.995 32.236 -1.241 RESID 132 (R): H 8.345 8.345 8.080 0.265 RESID 133 (R): N 123.180 123.180 121.793 1.387 RESID 133 (R): HA 4.309 4.309 4.344 -0.035 RESID 133 (R): CA 18.136 18.136 56.358 -38.222 RESID 133 (R): CB 30.974 30.974 27.898 3.076 RESID 133 (R): H 8.448 8.448 8.675 -0.227 RESID 134 (S): N 117.456 117.456 113.189 4.267 RESID 134 (S): HA 4.399 4.399 4.763 -0.364 RESID 134 (S): CA 20.483 20.483 56.215 -35.731 RESID 134 (S): CB 25.962 25.962 66.138 -40.176 RESID 134 (S): H 8.374 8.374 7.833 0.541 RESID 135 (K): N 123.370 123.370 120.401 2.969 RESID 135 (K): HA 4.234 4.234 4.158 0.076 RESID 135 (K): CA 19.024 19.024 57.178 -38.154 RESID 135 (K): CB 32.780 32.780 32.466 0.314 RESID 135 (K): H 8.217 8.217 8.765 -0.548 RESID 136 (G): N 111.029 111.029 107.107 3.922 RESID 136 (G): CA 45.264 45.264 44.548 0.716 RESID 136 (G): H 8.767 8.767 7.727 1.040 RESID 137 (D): N 120.870 120.870 119.626 1.244 RESID 137 (D): HA 4.570 4.570 4.606 -0.036 RESID 137 (D): CA 16.075 16.075 55.195 -39.120 RESID 137 (D): CB 41.218 41.218 41.533 -0.315 RESID 137 (D): H 8.086 8.086 8.428 -0.342 RESID 138 (R): N 118.980 118.980 117.385 1.595 RESID 138 (R): HA 4.734 4.734 4.689 0.045 RESID 138 (R): CA 16.555 16.555 54.463 -37.908 RESID 138 (R): CB 32.736 32.736 34.061 -1.325 RESID 138 (R): H 8.333 8.333 8.576 -0.243 RESID 139 (C): C 127.458 127.458 176.137 -48.679 RESID 139 (C): CA 21.714 21.714 59.301 -37.587 RESID 139 (C): CB 29.858 29.858 27.189 2.669 RESID 140 (Y): N 130.460 130.460 126.247 4.213 RESID 140 (Y): HA 4.745 4.745 4.384 0.361 RESID 140 (Y): CA 19.257 19.257 57.771 -38.514 RESID 140 (Y): CB 37.385 37.385 36.691 0.695 RESID 140 (Y): H 9.104 9.104 8.610 0.494 RESID 141 (N): N 120.993 120.993 114.892 6.101 RESID 141 (N): HA 5.087 5.087 4.895 0.192 RESID 141 (N): CA 18.433 18.433 54.195 -35.762 RESID 141 (N): CB 40.457 40.457 41.008 -0.551 RESID 141 (N): H 9.876 9.876 7.678 2.198 RESID 142 (C): C 8.902 8.902 174.742 -165.840 RESID 142 (C): CA 20.879 20.879 58.060 -37.181 RESID 142 (C): CB 34.421 34.421 30.809 3.612 RESID 143 (G): N 113.706 113.706 110.220 3.486 RESID 143 (G): CA 46.119 46.119 44.813 1.306 RESID 143 (G): H 8.163 8.163 7.819 0.344 RESID 144 (G): N 113.433 113.433 108.166 5.267 RESID 144 (G): CA 43.976 43.976 43.667 0.309 RESID 144 (G): H 9.424 9.424 7.855 1.569 RESID 145 (L): N 119.128 119.128 115.429 3.699 RESID 145 (L): HA 4.573 4.573 4.600 -0.027 RESID 145 (L): CA 17.535 17.535 55.283 -37.748 RESID 145 (L): CB 43.767 43.767 42.523 1.244 RESID 145 (L): H 8.344 8.344 8.137 0.207 RESID 146 (D): N 113.621 113.621 118.017 -4.396 RESID 146 (D): HA 4.430 4.430 4.393 0.037 RESID 146 (D): CA 17.034 17.034 55.295 -38.261 RESID 146 (D): CB 39.633 39.633 40.985 -1.352 RESID 146 (D): H 8.496 8.496 8.149 0.347 RESID 147 (H): N 111.576 111.576 111.482 0.094 RESID 147 (H): HA 4.484 4.484 4.472 0.012 RESID 147 (H): CA 18.276 18.276 54.364 -36.087 RESID 147 (H): CB 29.991 29.991 30.645 -0.654 RESID 147 (H): H 7.096 7.096 7.096 -0.000 RESID 148 (H): N 115.980 115.980 115.146 0.834 RESID 148 (H): HA 4.815 4.815 4.665 0.150 RESID 148 (H): CA 13.372 13.372 53.924 -40.552 RESID 148 (H): CB 32.707 32.707 33.908 -1.201 RESID 148 (H): H 8.647 8.647 8.424 0.223 RESID 149 (A): N 124.605 124.605 123.951 0.654 RESID 149 (A): HA 4.577 4.577 4.172 0.405 RESID 149 (A): CA 18.666 18.666 54.695 -36.029 RESID 149 (A): CB 18.465 18.465 18.983 -0.517 RESID 149 (A): H 9.235 9.235 8.795 0.440 RESID 150 (K): N 118.194 118.194 114.853 3.341 RESID 150 (K): HA 4.278 4.278 4.262 0.016 RESID 150 (K): CA 20.701 20.701 57.360 -36.659 RESID 150 (K): CB 31.750 31.750 32.051 -0.301 RESID 150 (K): H 9.124 9.124 8.205 0.919 RESID 151 (E): N 116.342 116.342 118.578 -2.236 RESID 151 (E): HA 4.524 4.524 4.407 0.117 RESID 151 (E): CA 17.290 17.290 56.241 -38.951 RESID 151 (E): CB 30.105 30.105 30.349 -0.244 RESID 151 (E): H 7.885 7.885 7.926 -0.041 RESID 152 (C): C 124.889 124.889 175.197 -50.308 RESID 152 (C): CA 24.859 24.859 60.086 -35.227 RESID 152 (C): CB 30.530 30.530 28.623 1.907 RESID 153 (K): N 127.339 127.339 121.906 5.433 RESID 153 (K): HA 4.372 4.372 4.540 -0.168 RESID 153 (K): CA 18.318 18.318 56.286 -37.968 RESID 153 (K): CB 32.582 32.582 31.812 0.770 RESID 153 (K): H 8.616 8.616 8.705 -0.089 RESID 154 (L): N 124.669 124.669 119.539 5.130 RESID 154 (L): HA 4.658 4.658 4.929 -0.271 RESID 154 (L): CA 15.583 15.583 51.613 -36.030 RESID 154 (L): CB 41.617 41.617 41.463 0.154 RESID 154 (L): H 8.346 8.346 7.496 0.850 RESID 155 (P): HA 4.679 4.679 4.645 0.034 RESID 155 (P): CA 23.589 23.589 61.403 -37.814 RESID 155 (P): CB 30.367 30.367 31.223 -0.856 RESID 156 (P): HA 4.578 4.578 4.557 0.021 RESID 156 (P): CA 25.872 25.872 62.926 -37.054 RESID 156 (P): CB 31.742 31.742 31.227 0.515 RESID 157 (Q): N 125.254 125.254 124.333 0.921 RESID 157 (Q): HA 4.671 4.671 4.566 0.105 RESID 157 (Q): CA 14.236 14.236 53.548 -39.312 RESID 157 (Q): CB 29.793 29.793 27.932 1.861 RESID 157 (Q): H 9.106 9.106 8.446 0.660 RESID 158 (P): HA 4.444 4.444 4.451 -0.007 RESID 158 (P): CA 24.741 24.741 62.702 -37.961 RESID 158 (P): CB 32.040 32.040 32.083 -0.043 RESID 159 (K): N 122.637 122.637 124.111 -1.474 RESID 159 (K): HA 4.024 4.024 4.281 -0.257 RESID 159 (K): CA 19.790 19.790 56.050 -36.261 RESID 159 (K): CB 33.241 33.241 31.715 1.526 RESID 159 (K): H 8.383 8.383 8.448 -0.065 RESID 160 (K): N 121.549 121.549 123.552 -2.003 RESID 160 (K): HA 4.504 4.504 4.185 0.319 RESID 160 (K): CA 16.197 16.197 55.832 -39.635 RESID 160 (K): CB 35.359 35.359 33.187 2.172 RESID 160 (K): H 8.116 8.116 8.129 -0.013 RESID 161 (C): C 128.764 128.764 176.361 -47.597 RESID 161 (C): CA 22.259 22.259 59.813 -37.554 RESID 161 (C): CB 29.707 29.707 27.443 2.264 RESID 162 (H): N 127.527 127.527 127.556 -0.029 RESID 162 (H): HA 4.698 4.698 4.491 0.207 RESID 162 (H): CA 20.554 20.554 57.158 -36.605 RESID 162 (H): CB 31.866 31.866 28.460 3.406 RESID 162 (H): H 8.420 8.420 8.941 -0.521 RESID 163 (F): N 121.900 121.900 117.756 4.144 RESID 163 (F): HA 4.776 4.776 4.884 -0.108 RESID 163 (F): CA 22.952 22.952 58.842 -35.890 RESID 163 (F): CB 40.608 40.608 41.467 -0.859 RESID 163 (F): H 9.692 9.692 7.634 2.058 RESID 164 (C): C 118.605 118.605 174.472 -55.867 RESID 164 (C): CA 21.016 21.016 57.693 -36.677 RESID 164 (C): CB 33.385 33.385 29.630 3.756 RESID 165 (Q): N 116.100 116.100 117.530 -1.430 RESID 165 (Q): HA 4.039 4.039 4.025 0.014 RESID 165 (Q): CA 20.209 20.209 56.892 -36.684 RESID 165 (Q): CB 25.647 25.647 25.885 -0.238 RESID 165 (Q): H 8.225 8.225 8.523 -0.297 RESID 166 (S): N 115.531 115.531 114.893 0.638 RESID 166 (S): HA 4.369 4.369 4.500 -0.131 RESID 166 (S): CA 20.875 20.875 58.168 -37.293 RESID 166 (S): CB 27.053 27.053 63.249 -36.196 RESID 166 (S): H 8.174 8.174 7.404 0.770 RESID 167 (I): N 119.139 119.139 124.518 -5.379 RESID 167 (I): HA 4.648 4.648 3.803 0.845 RESID 167 (I): CA 23.636 23.636 62.705 -39.069 RESID 167 (I): CB 38.855 38.855 37.862 0.993 RESID 167 (I): H 8.180 8.180 8.629 -0.449 RESID 168 (S): N 115.414 115.414 115.251 0.163 RESID 168 (S): HA 4.378 4.378 4.221 0.157 RESID 168 (S): CA 21.235 21.235 60.187 -38.952 RESID 168 (S): CB 26.564 26.564 63.403 -36.839 RESID 168 (S): H 8.578 8.578 8.135 0.443 RESID 169 (H): N 113.925 113.925 113.561 0.364 RESID 169 (H): HA 4.662 4.662 4.762 -0.100 RESID 169 (H): CA 17.936 17.936 54.345 -36.409 RESID 169 (H): CB 30.037 30.037 30.939 -0.902 RESID 169 (H): H 6.895 6.895 7.163 -0.268 RESID 170 (M): N 116.287 116.287 116.426 -0.139 RESID 170 (M): HA 4.628 4.628 4.828 -0.200 RESID 170 (M): CA 15.843 15.843 53.444 -37.601 RESID 170 (M): CB 35.509 35.509 36.586 -1.077 RESID 170 (M): H 8.205 8.205 8.334 -0.129 RESID 171 (V): N 121.390 121.390 124.800 -3.410 RESID 171 (V): HA 4.690 4.690 3.796 0.894 RESID 171 (V): CA 28.094 28.094 65.670 -37.576 RESID 171 (V): CB 32.225 32.225 32.127 0.098 RESID 171 (V): H 9.582 9.582 8.949 0.633 RESID 172 (A): N 125.175 125.175 121.966 3.209 RESID 172 (A): HA 4.192 4.192 4.178 0.014 RESID 172 (A): CA 16.763 16.763 54.094 -37.331 RESID 172 (A): CB 18.619 18.619 18.374 0.245 RESID 172 (A): H 9.104 9.104 8.334 0.770 RESID 173 (S): N 110.752 110.752 110.243 0.509 RESID 173 (S): HA 4.678 4.678 4.538 0.140 RESID 173 (S): CA 18.224 18.224 57.098 -38.874 RESID 173 (S): CB 25.940 25.940 64.331 -38.391 RESID 173 (S): H 8.036 8.036 8.014 0.022 RESID 174 (C): C 125.853 125.853 174.484 -48.631 RESID 174 (C): CA 19.867 19.867 57.653 -37.786 RESID 174 (C): CB 31.223 31.223 27.513 3.710 RESID 175 (P): HA 4.410 4.410 4.264 0.146 RESID 175 (P): CA 26.044 26.044 64.335 -38.291 RESID 175 (P): CB 32.170 32.170 31.636 0.534 RESID 176 (L): N 121.682 121.682 119.351 2.331 RESID 176 (L): HA 4.293 4.293 4.183 0.110 RESID 176 (L): CA 18.579 18.579 57.153 -38.574 RESID 176 (L): CB 41.777 41.777 42.044 -0.266 RESID 176 (L): H 8.448 8.448 7.355 1.093 RESID 177 (K): N 121.630 121.630 119.462 2.168 RESID 177 (K): HA 3.292 3.292 3.905 -0.613 RESID 177 (K): CA 19.459 19.459 58.818 -39.358 RESID 177 (K): CB 32.203 32.203 30.494 1.709 RESID 177 (K): H 7.434 7.434 7.616 -0.182 RESID 178 (A): N 121.311 121.311 122.426 -1.115 RESID 178 (A): HA 4.151 4.151 4.088 0.063 RESID 178 (A): CA 15.328 15.328 54.414 -39.086 RESID 178 (A): CB 18.722 18.722 18.376 0.346 RESID 178 (A): H 7.454 7.454 8.075 -0.621 RESID 179 (Q): N 117.386 117.386 113.772 3.614 RESID 179 (Q): HA 4.260 4.260 4.476 -0.216 RESID 179 (Q): CA 18.268 18.268 55.897 -37.629 RESID 179 (Q): CB 29.347 29.347 29.267 0.080 RESID 179 (Q): H 7.724 7.724 8.127 -0.403 RESID 180 (Q): N 119.845 119.845 118.869 0.976 RESID 180 (Q): HA 4.336 4.336 4.670 -0.334 RESID 180 (Q): CA 18.105 18.105 55.957 -37.852 RESID 180 (Q): CB 29.695 29.695 31.284 -1.589 RESID 180 (Q): H 7.990 7.990 7.805 0.185 RESID 181 (G): N 109.618 109.618 108.650 0.968 RESID 181 (G): CA 44.760 44.760 45.500 -0.740 RESID 181 (G): H 8.140 8.140 8.049 0.091 RESID 182 (P): HA 4.447 4.447 4.373 0.074 RESID 182 (P): CA 25.548 25.548 63.945 -38.397 RESID 182 (P): CB 32.210 32.210 32.202 0.008 RESID 183 (S): N 115.904 115.904 111.893 4.011 RESID 183 (S): HA 4.451 4.451 4.469 -0.018 RESID 183 (S): CA 20.426 20.426 57.258 -36.832 RESID 183 (S): CB 25.923 25.923 64.529 -38.606 RESID 183 (S): H 8.374 8.374 7.353 1.021 RESID 184 (A): N 126.051 126.051 123.592 2.459 RESID 184 (A): HA 4.342 4.342 4.606 -0.264 RESID 184 (A): CA 14.752 14.752 51.987 -37.235 RESID 184 (A): CB 19.335 19.335 19.593 -0.258 RESID 184 (A): H 8.264 8.264 8.403 -0.139 RESID 185 (Q): N 119.425 119.425 120.596 -1.171 RESID 185 (Q): HA 4.348 4.348 4.331 0.017 RESID 185 (Q): CA 17.991 17.991 56.628 -38.637 RESID 185 (Q): CB 29.672 29.672 29.503 0.169 RESID 185 (Q): H 8.239 8.239 7.829 0.410 N HA C CA CB H RESID 126 (G): 2.550 ----- ----- 1.448 ----- 0.388 RESID 127 (K): 3.744 0.316 ----- -38.814 0.739 -0.056 RESID 128 (S): 3.128 -0.139 ----- -37.038 -37.811 0.112 RESID 129 (M): 3.777 -0.262 ----- -37.253 -2.211 -0.115 RESID 130 (Q): 0.037 0.000 ----- -38.545 0.254 -0.278 RESID 131 (K): 2.986 -0.151 ----- -38.192 -0.815 -0.394 RESID 132 (R): 4.061 -0.375 ----- -36.922 -1.241 0.265 RESID 133 (R): 1.387 -0.035 ----- -38.222 3.076 -0.227 RESID 134 (S): 4.267 -0.364 ----- -35.731 -40.176 0.541 RESID 135 (K): 2.969 0.076 ----- -38.154 0.314 -0.548 RESID 136 (G): 3.922 ----- ----- 0.716 ----- 1.040 RESID 137 (D): 1.244 -0.036 ----- -39.120 -0.315 -0.342 RESID 138 (R): 1.595 0.045 ----- -37.908 -1.325 -0.243 RESID 139 (C): ----- ----- -48.679 -37.587 2.669 ----- RESID 140 (Y): 4.213 0.361 ----- -38.514 0.695 0.494 RESID 141 (N): 6.101 0.192 ----- -35.762 -0.551 2.198 RESID 142 (C): ----- ----- -165.840 -37.181 3.612 ----- RESID 143 (G): 3.486 ----- ----- 1.306 ----- 0.344 RESID 144 (G): 5.267 ----- ----- 0.309 ----- 1.569 RESID 145 (L): 3.699 -0.027 ----- -37.748 1.244 0.207 RESID 146 (D): -4.396 0.037 ----- -38.261 -1.352 0.347 RESID 147 (H): 0.094 0.012 ----- -36.087 -0.654 -0.000 RESID 148 (H): 0.834 0.150 ----- -40.552 -1.201 0.223 RESID 149 (A): 0.654 0.405 ----- -36.029 -0.517 0.440 RESID 150 (K): 3.341 0.016 ----- -36.659 -0.301 0.919 RESID 151 (E): -2.236 0.117 ----- -38.951 -0.244 -0.041 RESID 152 (C): ----- ----- -50.308 -35.227 1.907 ----- RESID 153 (K): 5.433 -0.168 ----- -37.968 0.770 -0.089 RESID 154 (L): 5.130 -0.271 ----- -36.030 0.154 0.850 RESID 155 (P): ----- 0.034 ----- -37.814 -0.856 ----- RESID 156 (P): ----- 0.021 ----- -37.054 0.515 ----- RESID 157 (Q): 0.921 0.105 ----- -39.312 1.861 0.660 RESID 158 (P): ----- -0.007 ----- -37.961 -0.043 ----- RESID 159 (K): -1.474 -0.257 ----- -36.261 1.526 -0.065 RESID 160 (K): -2.003 0.319 ----- -39.635 2.172 -0.013 RESID 161 (C): ----- ----- -47.597 -37.554 2.264 ----- RESID 162 (H): -0.029 0.207 ----- -36.605 3.406 -0.521 RESID 163 (F): 4.144 -0.108 ----- -35.890 -0.859 2.058 RESID 164 (C): ----- ----- -55.867 -36.677 3.756 ----- RESID 165 (Q): -1.430 0.014 ----- -36.684 -0.238 -0.297 RESID 166 (S): 0.638 -0.131 ----- -37.293 -36.196 0.770 RESID 167 (I): -5.379 0.845 ----- -39.069 0.993 -0.449 RESID 168 (S): 0.163 0.157 ----- -38.952 -36.839 0.443 RESID 169 (H): 0.364 -0.100 ----- -36.409 -0.902 -0.268 RESID 170 (M): -0.139 -0.200 ----- -37.601 -1.077 -0.129 RESID 171 (V): -3.410 0.894 ----- -37.576 0.098 0.633 RESID 172 (A): 3.209 0.014 ----- -37.331 0.245 0.770 RESID 173 (S): 0.509 0.140 ----- -38.874 -38.391 0.022 RESID 174 (C): ----- ----- -48.631 -37.786 3.710 ----- RESID 175 (P): ----- 0.146 ----- -38.291 0.534 ----- RESID 176 (L): 2.331 0.110 ----- -38.574 -0.266 1.093 RESID 177 (K): 2.168 -0.613 ----- -39.358 1.709 -0.182 RESID 178 (A): -1.115 0.063 ----- -39.086 0.346 -0.621 RESID 179 (Q): 3.614 -0.216 ----- -37.629 0.080 -0.403 RESID 180 (Q): 0.976 -0.334 ----- -37.852 -1.589 0.185 RESID 181 (G): 0.968 ----- ----- -0.740 ----- 0.091 RESID 182 (P): ----- 0.074 ----- -38.397 0.008 ----- RESID 183 (S): 4.011 -0.018 ----- -36.832 -38.606 1.021 RESID 184 (A): 2.459 -0.264 ----- -37.235 -0.258 -0.139 RESID 185 (Q): -1.171 0.017 ----- -38.637 0.169 0.410 DATA CS_STAT_INFO N RMS: 3.021 ppm Count: 49 Average Difference: -1.584 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 60 Average Difference: -0.012 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 81.808 ppm Count: 6 Average Difference: 69.487 +/- 47.296 ppm DATA CS_STAT_INFO CA RMS: 36.098 ppm Count: 60 Average Difference: 34.494 +/- 10.731 ppm DATA CS_STAT_INFO CB RMS: 12.643 ppm Count: 55 Average Difference: 3.746 +/- 12.187 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 49 Average Difference: -0.259 +/- 0.627 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.658 -0.376 RESID 126 (G): N 110.154 110.154 109.499 0.655 RESID 126 (G): CA 45.303 45.303 45.044 0.259 RESID 126 (G): H 8.386 8.386 8.389 -0.003 RESID 127 (K): N 121.023 121.023 118.751 2.272 RESID 127 (K): HA 4.336 4.336 4.039 0.297 RESID 127 (K): CA 18.291 18.291 56.552 -38.261 RESID 127 (K): CB 33.260 33.260 32.479 0.781 RESID 127 (K): H 8.206 8.206 8.301 -0.095 RESID 128 (S): N 116.873 116.873 115.199 1.674 RESID 128 (S): HA 4.444 4.444 4.238 0.206 RESID 128 (S): CA 20.485 20.485 58.783 -38.298 RESID 128 (S): CB 25.927 25.927 63.609 -37.682 RESID 128 (S): H 8.355 8.355 8.525 -0.170 RESID 129 (M): N 122.532 122.532 116.700 5.832 RESID 129 (M): HA 4.484 4.484 4.142 0.342 RESID 129 (M): CA 17.534 17.534 56.186 -38.652 RESID 129 (M): CB 32.804 32.804 31.370 1.434 RESID 129 (M): H 8.418 8.418 8.468 -0.050 RESID 130 (Q): N 121.620 121.620 118.341 3.279 RESID 130 (Q): HA 4.294 4.294 4.222 0.072 RESID 130 (Q): CA 18.060 18.060 56.231 -38.171 RESID 130 (Q): CB 29.580 29.580 29.542 0.038 RESID 130 (Q): H 8.289 8.289 7.959 0.330 RESID 131 (K): N 123.143 123.143 121.202 1.941 RESID 131 (K): HA 4.280 4.280 4.608 -0.328 RESID 131 (K): CA 18.271 18.271 55.378 -37.107 RESID 131 (K): CB 33.091 33.091 33.505 -0.414 RESID 131 (K): H 8.353 8.353 8.614 -0.261 RESID 132 (R): N 122.850 122.850 122.976 -0.126 RESID 132 (R): HA 4.300 4.300 3.937 0.363 RESID 132 (R): CA 18.221 18.221 57.587 -39.366 RESID 132 (R): CB 30.995 30.995 30.120 0.875 RESID 132 (R): H 8.345 8.345 8.717 -0.372 RESID 133 (R): N 123.180 123.180 118.409 4.771 RESID 133 (R): HA 4.309 4.309 4.606 -0.297 RESID 133 (R): CA 18.136 18.136 55.917 -37.781 RESID 133 (R): CB 30.974 30.974 31.068 -0.094 RESID 133 (R): H 8.448 8.448 8.494 -0.046 RESID 134 (S): N 117.456 117.456 114.755 2.701 RESID 134 (S): HA 4.399 4.399 4.258 0.141 RESID 134 (S): CA 20.483 20.483 59.709 -39.226 RESID 134 (S): CB 25.962 25.962 63.548 -37.587 RESID 134 (S): H 8.374 8.374 8.363 0.011 RESID 135 (K): N 123.370 123.370 119.548 3.822 RESID 135 (K): HA 4.234 4.234 4.372 -0.138 RESID 135 (K): CA 19.024 19.024 56.578 -37.554 RESID 135 (K): CB 32.780 32.780 34.101 -1.321 RESID 135 (K): H 8.217 8.217 7.544 0.673 RESID 136 (G): N 111.029 111.029 111.093 -0.064 RESID 136 (G): CA 45.264 45.264 44.837 0.427 RESID 136 (G): H 8.767 8.767 8.632 0.135 RESID 137 (D): N 120.870 120.870 119.013 1.857 RESID 137 (D): HA 4.570 4.570 4.885 -0.315 RESID 137 (D): CA 16.075 16.075 52.828 -36.753 RESID 137 (D): CB 41.218 41.218 43.477 -2.259 RESID 137 (D): H 8.086 8.086 8.071 0.015 RESID 138 (R): N 118.980 118.980 119.112 -0.132 RESID 138 (R): HA 4.734 4.734 4.492 0.242 RESID 138 (R): CA 16.555 16.555 54.765 -38.210 RESID 138 (R): CB 32.736 32.736 33.791 -1.055 RESID 138 (R): H 8.333 8.333 8.444 -0.111 RESID 139 (C): C 127.458 127.458 175.841 -48.383 RESID 139 (C): CA 21.714 21.714 59.717 -38.003 RESID 139 (C): CB 29.858 29.858 27.463 2.395 RESID 140 (Y): N 130.460 130.460 125.840 4.620 RESID 140 (Y): HA 4.745 4.745 4.429 0.316 RESID 140 (Y): CA 19.257 19.257 57.767 -38.510 RESID 140 (Y): CB 37.385 37.385 36.700 0.685 RESID 140 (Y): H 9.104 9.104 8.714 0.390 RESID 141 (N): N 120.993 120.993 115.058 5.935 RESID 141 (N): HA 5.087 5.087 4.864 0.223 RESID 141 (N): CA 18.433 18.433 54.339 -35.906 RESID 141 (N): CB 40.457 40.457 41.059 -0.602 RESID 141 (N): H 9.876 9.876 7.772 2.104 RESID 142 (C): C 8.902 8.902 174.658 -165.756 RESID 142 (C): CA 20.879 20.879 58.126 -37.247 RESID 142 (C): CB 34.421 34.421 30.763 3.658 RESID 143 (G): N 113.706 113.706 110.031 3.675 RESID 143 (G): CA 46.119 46.119 44.787 1.332 RESID 143 (G): H 8.163 8.163 7.819 0.344 RESID 144 (G): N 113.433 113.433 108.313 5.120 RESID 144 (G): CA 43.976 43.976 43.657 0.319 RESID 144 (G): H 9.424 9.424 7.908 1.516 RESID 145 (L): N 119.128 119.128 118.653 0.475 RESID 145 (L): HA 4.573 4.573 4.468 0.105 RESID 145 (L): CA 17.535 17.535 56.014 -38.479 RESID 145 (L): CB 43.767 43.767 42.090 1.677 RESID 145 (L): H 8.344 8.344 8.194 0.150 RESID 146 (D): N 113.621 113.621 118.981 -5.360 RESID 146 (D): HA 4.430 4.430 4.395 0.035 RESID 146 (D): CA 17.034 17.034 55.060 -38.026 RESID 146 (D): CB 39.633 39.633 40.757 -1.124 RESID 146 (D): H 8.496 8.496 8.183 0.313 RESID 147 (H): N 111.576 111.576 111.944 -0.368 RESID 147 (H): HA 4.484 4.484 4.431 0.053 RESID 147 (H): CA 18.276 18.276 54.620 -36.344 RESID 147 (H): CB 29.991 29.991 30.545 -0.554 RESID 147 (H): H 7.096 7.096 7.184 -0.088 RESID 148 (H): N 115.980 115.980 115.095 0.885 RESID 148 (H): HA 4.815 4.815 4.697 0.118 RESID 148 (H): CA 13.372 13.372 54.287 -40.915 RESID 148 (H): CB 32.707 32.707 33.739 -1.032 RESID 148 (H): H 8.647 8.647 8.375 0.272 RESID 149 (A): N 124.605 124.605 123.992 0.613 RESID 149 (A): HA 4.577 4.577 4.158 0.419 RESID 149 (A): CA 18.666 18.666 54.765 -36.099 RESID 149 (A): CB 18.465 18.465 18.927 -0.463 RESID 149 (A): H 9.235 9.235 8.856 0.379 RESID 150 (K): N 118.194 118.194 114.102 4.092 RESID 150 (K): HA 4.278 4.278 4.289 -0.011 RESID 150 (K): CA 20.701 20.701 57.115 -36.414 RESID 150 (K): CB 31.750 31.750 32.091 -0.341 RESID 150 (K): H 9.124 9.124 8.181 0.943 RESID 151 (E): N 116.342 116.342 117.319 -0.977 RESID 151 (E): HA 4.524 4.524 4.440 0.084 RESID 151 (E): CA 17.290 17.290 55.542 -38.252 RESID 151 (E): CB 30.105 30.105 31.269 -1.164 RESID 151 (E): H 7.885 7.885 8.271 -0.386 RESID 152 (C): C 124.889 124.889 175.595 -50.706 RESID 152 (C): CA 24.859 24.859 60.315 -35.456 RESID 152 (C): CB 30.530 30.530 28.863 1.667 RESID 153 (K): N 127.339 127.339 122.112 5.227 RESID 153 (K): HA 4.372 4.372 4.514 -0.142 RESID 153 (K): CA 18.318 18.318 56.297 -37.980 RESID 153 (K): CB 32.582 32.582 31.909 0.673 RESID 153 (K): H 8.616 8.616 8.678 -0.062 RESID 154 (L): N 124.669 124.669 119.433 5.236 RESID 154 (L): HA 4.658 4.658 4.924 -0.266 RESID 154 (L): CA 15.583 15.583 51.665 -36.082 RESID 154 (L): CB 41.617 41.617 41.510 0.108 RESID 154 (L): H 8.346 8.346 7.493 0.853 RESID 155 (P): HA 4.679 4.679 4.647 0.032 RESID 155 (P): CA 23.589 23.589 61.343 -37.754 RESID 155 (P): CB 30.367 30.367 31.237 -0.870 RESID 156 (P): HA 4.578 4.578 4.527 0.051 RESID 156 (P): CA 25.872 25.872 62.960 -37.088 RESID 156 (P): CB 31.742 31.742 31.474 0.268 RESID 157 (Q): N 125.254 125.254 124.623 0.631 RESID 157 (Q): HA 4.671 4.671 4.656 0.015 RESID 157 (Q): CA 14.236 14.236 53.316 -39.080 RESID 157 (Q): CB 29.793 29.793 27.995 1.798 RESID 157 (Q): H 9.106 9.106 8.386 0.721 RESID 158 (P): HA 4.444 4.444 4.473 -0.029 RESID 158 (P): CA 24.741 24.741 62.761 -38.020 RESID 158 (P): CB 32.040 32.040 31.944 0.096 RESID 159 (K): N 122.637 122.637 124.017 -1.380 RESID 159 (K): HA 4.024 4.024 4.250 -0.226 RESID 159 (K): CA 19.790 19.790 56.018 -36.228 RESID 159 (K): CB 33.241 33.241 31.628 1.613 RESID 159 (K): H 8.383 8.383 8.411 -0.028 RESID 160 (K): N 121.549 121.549 124.142 -2.593 RESID 160 (K): HA 4.504 4.504 4.160 0.344 RESID 160 (K): CA 16.197 16.197 56.084 -39.887 RESID 160 (K): CB 35.359 35.359 33.088 2.271 RESID 160 (K): H 8.116 8.116 8.039 0.077 RESID 161 (C): C 128.764 128.764 176.379 -47.615 RESID 161 (C): CA 22.259 22.259 59.181 -36.922 RESID 161 (C): CB 29.707 29.707 27.563 2.144 RESID 162 (H): N 127.527 127.527 125.363 2.164 RESID 162 (H): HA 4.698 4.698 4.467 0.231 RESID 162 (H): CA 20.554 20.554 57.224 -36.669 RESID 162 (H): CB 31.866 31.866 28.694 3.172 RESID 162 (H): H 8.420 8.420 8.757 -0.337 RESID 163 (F): N 121.900 121.900 116.847 5.053 RESID 163 (F): HA 4.776 4.776 4.748 0.028 RESID 163 (F): CA 22.952 22.952 59.008 -36.056 RESID 163 (F): CB 40.608 40.608 42.260 -1.651 RESID 163 (F): H 9.692 9.692 7.596 2.096 RESID 164 (C): C 118.605 118.605 175.071 -56.466 RESID 164 (C): CA 21.016 21.016 57.175 -36.158 RESID 164 (C): CB 33.385 33.385 29.203 4.182 RESID 165 (Q): N 116.100 116.100 117.393 -1.293 RESID 165 (Q): HA 4.039 4.039 4.050 -0.011 RESID 165 (Q): CA 20.209 20.209 57.159 -36.950 RESID 165 (Q): CB 25.647 25.647 25.981 -0.334 RESID 165 (Q): H 8.225 8.225 8.428 -0.203 RESID 166 (S): N 115.531 115.531 114.704 0.827 RESID 166 (S): HA 4.369 4.369 4.486 -0.117 RESID 166 (S): CA 20.875 20.875 58.187 -37.312 RESID 166 (S): CB 27.053 27.053 63.267 -36.214 RESID 166 (S): H 8.174 8.174 7.381 0.793 RESID 167 (I): N 119.139 119.139 124.423 -5.284 RESID 167 (I): HA 4.648 4.648 3.749 0.899 RESID 167 (I): CA 23.636 23.636 63.119 -39.483 RESID 167 (I): CB 38.855 38.855 37.982 0.873 RESID 167 (I): H 8.180 8.180 8.541 -0.361 RESID 168 (S): N 115.414 115.414 115.564 -0.150 RESID 168 (S): HA 4.378 4.378 4.207 0.171 RESID 168 (S): CA 21.235 21.235 59.686 -38.451 RESID 168 (S): CB 26.564 26.564 63.235 -36.671 RESID 168 (S): H 8.578 8.578 8.223 0.355 RESID 169 (H): N 113.925 113.925 115.359 -1.434 RESID 169 (H): HA 4.662 4.662 4.761 -0.099 RESID 169 (H): CA 17.936 17.936 54.433 -36.497 RESID 169 (H): CB 30.037 30.037 30.817 -0.779 RESID 169 (H): H 6.895 6.895 7.126 -0.231 RESID 170 (M): N 116.287 116.287 116.460 -0.173 RESID 170 (M): HA 4.628 4.628 4.769 -0.141 RESID 170 (M): CA 15.843 15.843 53.508 -37.665 RESID 170 (M): CB 35.509 35.509 36.594 -1.085 RESID 170 (M): H 8.205 8.205 8.349 -0.144 RESID 171 (V): N 121.390 121.390 125.049 -3.659 RESID 171 (V): HA 4.690 4.690 3.830 0.860 RESID 171 (V): CA 28.094 28.094 65.350 -37.256 RESID 171 (V): CB 32.225 32.225 31.573 0.652 RESID 171 (V): H 9.582 9.582 8.850 0.732 RESID 172 (A): N 125.175 125.175 120.651 4.524 RESID 172 (A): HA 4.192 4.192 4.219 -0.027 RESID 172 (A): CA 16.763 16.763 54.102 -37.339 RESID 172 (A): CB 18.619 18.619 18.483 0.136 RESID 172 (A): H 9.104 9.104 8.210 0.894 RESID 173 (S): N 110.752 110.752 110.909 -0.157 RESID 173 (S): HA 4.678 4.678 4.508 0.170 RESID 173 (S): CA 18.224 18.224 57.016 -38.792 RESID 173 (S): CB 25.940 25.940 64.558 -38.618 RESID 173 (S): H 8.036 8.036 7.910 0.126 RESID 174 (C): C 125.853 125.853 174.480 -48.627 RESID 174 (C): CA 19.867 19.867 57.813 -37.946 RESID 174 (C): CB 31.223 31.223 27.441 3.782 RESID 175 (P): HA 4.410 4.410 4.251 0.159 RESID 175 (P): CA 26.044 26.044 64.526 -38.482 RESID 175 (P): CB 32.170 32.170 31.656 0.514 RESID 176 (L): N 121.682 121.682 119.315 2.367 RESID 176 (L): HA 4.293 4.293 4.182 0.111 RESID 176 (L): CA 18.579 18.579 57.127 -38.548 RESID 176 (L): CB 41.777 41.777 42.029 -0.252 RESID 176 (L): H 8.448 8.448 7.324 1.124 RESID 177 (K): N 121.630 121.630 119.351 2.279 RESID 177 (K): HA 3.292 3.292 3.923 -0.631 RESID 177 (K): CA 19.459 19.459 58.793 -39.334 RESID 177 (K): CB 32.203 32.203 30.547 1.656 RESID 177 (K): H 7.434 7.434 7.617 -0.183 RESID 178 (A): N 121.311 121.311 122.428 -1.117 RESID 178 (A): HA 4.151 4.151 4.079 0.072 RESID 178 (A): CA 15.328 15.328 54.485 -39.157 RESID 178 (A): CB 18.722 18.722 18.306 0.416 RESID 178 (A): H 7.454 7.454 8.096 -0.642 RESID 179 (Q): N 117.386 117.386 113.854 3.532 RESID 179 (Q): HA 4.260 4.260 4.451 -0.191 RESID 179 (Q): CA 18.268 18.268 55.932 -37.664 RESID 179 (Q): CB 29.347 29.347 29.617 -0.270 RESID 179 (Q): H 7.724 7.724 8.063 -0.339 RESID 180 (Q): N 119.845 119.845 119.669 0.176 RESID 180 (Q): HA 4.336 4.336 4.542 -0.206 RESID 180 (Q): CA 18.105 18.105 56.498 -38.393 RESID 180 (Q): CB 29.695 29.695 30.370 -0.675 RESID 180 (Q): H 7.990 7.990 8.011 -0.021 RESID 181 (G): N 109.618 109.618 107.624 1.994 RESID 181 (G): CA 44.760 44.760 45.254 -0.494 RESID 181 (G): H 8.140 8.140 7.912 0.228 RESID 182 (P): HA 4.447 4.447 4.371 0.076 RESID 182 (P): CA 25.548 25.548 63.919 -38.371 RESID 182 (P): CB 32.210 32.210 32.116 0.094 RESID 183 (S): N 115.904 115.904 112.752 3.152 RESID 183 (S): HA 4.451 4.451 4.561 -0.110 RESID 183 (S): CA 20.426 20.426 57.318 -36.892 RESID 183 (S): CB 25.923 25.923 64.720 -38.797 RESID 183 (S): H 8.374 8.374 7.368 1.006 RESID 184 (A): N 126.051 126.051 122.462 3.589 RESID 184 (A): HA 4.342 4.342 4.616 -0.274 RESID 184 (A): CA 14.752 14.752 52.000 -37.248 RESID 184 (A): CB 19.335 19.335 19.730 -0.395 RESID 184 (A): H 8.264 8.264 8.433 -0.169 RESID 185 (Q): N 119.425 119.425 118.038 1.387 RESID 185 (Q): HA 4.348 4.348 3.917 0.431 RESID 185 (Q): CA 17.991 17.991 56.802 -38.811 RESID 185 (Q): CB 29.672 29.672 27.739 1.933 RESID 185 (Q): H 8.239 8.239 7.930 0.309 N HA C CA CB H RESID 126 (G): 0.655 ----- ----- 0.259 ----- -0.003 RESID 127 (K): 2.272 0.297 ----- -38.261 0.781 -0.095 RESID 128 (S): 1.674 0.206 ----- -38.298 -37.682 -0.170 RESID 129 (M): 5.832 0.342 ----- -38.652 1.434 -0.050 RESID 130 (Q): 3.279 0.072 ----- -38.171 0.038 0.330 RESID 131 (K): 1.941 -0.328 ----- -37.107 -0.414 -0.261 RESID 132 (R): -0.126 0.363 ----- -39.366 0.875 -0.372 RESID 133 (R): 4.771 -0.297 ----- -37.781 -0.094 -0.046 RESID 134 (S): 2.701 0.141 ----- -39.226 -37.587 0.011 RESID 135 (K): 3.822 -0.138 ----- -37.554 -1.321 0.673 RESID 136 (G): -0.064 ----- ----- 0.427 ----- 0.135 RESID 137 (D): 1.857 -0.315 ----- -36.753 -2.259 0.015 RESID 138 (R): -0.132 0.242 ----- -38.210 -1.055 -0.111 RESID 139 (C): ----- ----- -48.383 -38.003 2.395 ----- RESID 140 (Y): 4.620 0.316 ----- -38.510 0.685 0.390 RESID 141 (N): 5.935 0.223 ----- -35.906 -0.602 2.104 RESID 142 (C): ----- ----- -165.756 -37.247 3.658 ----- RESID 143 (G): 3.675 ----- ----- 1.332 ----- 0.344 RESID 144 (G): 5.120 ----- ----- 0.319 ----- 1.516 RESID 145 (L): 0.475 0.105 ----- -38.479 1.677 0.150 RESID 146 (D): -5.360 0.035 ----- -38.026 -1.124 0.313 RESID 147 (H): -0.368 0.053 ----- -36.344 -0.554 -0.088 RESID 148 (H): 0.885 0.118 ----- -40.915 -1.032 0.272 RESID 149 (A): 0.613 0.419 ----- -36.099 -0.463 0.379 RESID 150 (K): 4.092 -0.011 ----- -36.414 -0.341 0.943 RESID 151 (E): -0.977 0.084 ----- -38.252 -1.164 -0.386 RESID 152 (C): ----- ----- -50.706 -35.456 1.667 ----- RESID 153 (K): 5.227 -0.142 ----- -37.980 0.673 -0.062 RESID 154 (L): 5.236 -0.266 ----- -36.082 0.108 0.853 RESID 155 (P): ----- 0.032 ----- -37.754 -0.870 ----- RESID 156 (P): ----- 0.051 ----- -37.088 0.268 ----- RESID 157 (Q): 0.631 0.015 ----- -39.080 1.798 0.721 RESID 158 (P): ----- -0.029 ----- -38.020 0.096 ----- RESID 159 (K): -1.380 -0.226 ----- -36.228 1.613 -0.028 RESID 160 (K): -2.593 0.344 ----- -39.887 2.271 0.077 RESID 161 (C): ----- ----- -47.615 -36.922 2.144 ----- RESID 162 (H): 2.164 0.231 ----- -36.669 3.172 -0.337 RESID 163 (F): 5.053 0.028 ----- -36.056 -1.651 2.096 RESID 164 (C): ----- ----- -56.466 -36.158 4.182 ----- RESID 165 (Q): -1.293 -0.011 ----- -36.950 -0.334 -0.203 RESID 166 (S): 0.827 -0.117 ----- -37.312 -36.214 0.793 RESID 167 (I): -5.284 0.899 ----- -39.483 0.873 -0.361 RESID 168 (S): -0.150 0.171 ----- -38.451 -36.671 0.355 RESID 169 (H): -1.434 -0.099 ----- -36.497 -0.779 -0.231 RESID 170 (M): -0.173 -0.141 ----- -37.665 -1.085 -0.144 RESID 171 (V): -3.659 0.860 ----- -37.256 0.652 0.732 RESID 172 (A): 4.524 -0.027 ----- -37.339 0.136 0.894 RESID 173 (S): -0.157 0.170 ----- -38.792 -38.618 0.126 RESID 174 (C): ----- ----- -48.627 -37.946 3.782 ----- RESID 175 (P): ----- 0.159 ----- -38.482 0.514 ----- RESID 176 (L): 2.367 0.111 ----- -38.548 -0.252 1.124 RESID 177 (K): 2.279 -0.631 ----- -39.334 1.656 -0.183 RESID 178 (A): -1.117 0.072 ----- -39.157 0.416 -0.642 RESID 179 (Q): 3.532 -0.191 ----- -37.664 -0.270 -0.339 RESID 180 (Q): 0.176 -0.206 ----- -38.393 -0.675 -0.021 RESID 181 (G): 1.994 ----- ----- -0.494 ----- 0.228 RESID 182 (P): ----- 0.076 ----- -38.371 0.094 ----- RESID 183 (S): 3.152 -0.110 ----- -36.892 -38.797 1.006 RESID 184 (A): 3.589 -0.274 ----- -37.248 -0.395 -0.169 RESID 185 (Q): 1.387 0.431 ----- -38.811 1.933 0.309 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 49 Average Difference: -1.471 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 60 Average Difference: -0.049 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 81.861 ppm Count: 6 Average Difference: 69.592 +/- 47.220 ppm DATA CS_STAT_INFO CA RMS: 36.182 ppm Count: 60 Average Difference: 34.595 +/- 10.688 ppm DATA CS_STAT_INFO CB RMS: 12.504 ppm Count: 55 Average Difference: 3.686 +/- 12.059 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 49 Average Difference: -0.257 +/- 0.597 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.580 -0.298 RESID 126 (G): N 110.154 110.154 107.870 2.284 RESID 126 (G): CA 45.303 45.303 44.855 0.448 RESID 126 (G): H 8.386 8.386 7.699 0.687 RESID 127 (K): N 121.023 121.023 120.525 0.498 RESID 127 (K): HA 4.336 4.336 4.696 -0.360 RESID 127 (K): CA 18.291 18.291 55.644 -37.353 RESID 127 (K): CB 33.260 33.260 35.010 -1.750 RESID 127 (K): H 8.206 8.206 8.258 -0.052 RESID 128 (S): N 116.873 116.873 115.002 1.871 RESID 128 (S): HA 4.444 4.444 4.674 -0.230 RESID 128 (S): CA 20.485 20.485 57.679 -37.194 RESID 128 (S): CB 25.927 25.927 64.111 -38.184 RESID 128 (S): H 8.355 8.355 8.430 -0.075 RESID 129 (M): N 122.532 122.532 120.309 2.223 RESID 129 (M): HA 4.484 4.484 4.741 -0.257 RESID 129 (M): CA 17.534 17.534 54.578 -37.044 RESID 129 (M): CB 32.804 32.804 35.099 -2.295 RESID 129 (M): H 8.418 8.418 8.552 -0.134 RESID 130 (Q): N 121.620 121.620 121.169 0.451 RESID 130 (Q): HA 4.294 4.294 4.119 0.175 RESID 130 (Q): CA 18.060 18.060 57.191 -39.131 RESID 130 (Q): CB 29.580 29.580 28.671 0.909 RESID 130 (Q): H 8.289 8.289 8.391 -0.102 RESID 131 (K): N 123.143 123.143 119.124 4.019 RESID 131 (K): HA 4.280 4.280 3.812 0.468 RESID 131 (K): CA 18.271 18.271 57.666 -39.395 RESID 131 (K): CB 33.091 33.091 30.266 2.825 RESID 131 (K): H 8.353 8.353 8.741 -0.388 RESID 132 (R): N 122.850 122.850 115.023 7.827 RESID 132 (R): HA 4.300 4.300 3.901 0.399 RESID 132 (R): CA 18.221 18.221 58.965 -40.744 RESID 132 (R): CB 30.995 30.995 29.561 1.434 RESID 132 (R): H 8.345 8.345 8.109 0.236 RESID 133 (R): N 123.180 123.180 118.772 4.408 RESID 133 (R): HA 4.309 4.309 4.614 -0.305 RESID 133 (R): CA 18.136 18.136 54.415 -36.279 RESID 133 (R): CB 30.974 30.974 31.124 -0.150 RESID 133 (R): H 8.448 8.448 8.122 0.326 RESID 134 (S): N 117.456 117.456 115.217 2.239 RESID 134 (S): HA 4.399 4.399 4.176 0.223 RESID 134 (S): CA 20.483 20.483 59.744 -39.261 RESID 134 (S): CB 25.962 25.962 62.664 -36.703 RESID 134 (S): H 8.374 8.374 8.323 0.051 RESID 135 (K): N 123.370 123.370 122.656 0.714 RESID 135 (K): HA 4.234 4.234 4.354 -0.120 RESID 135 (K): CA 19.024 19.024 56.289 -37.265 RESID 135 (K): CB 32.780 32.780 34.038 -1.258 RESID 135 (K): H 8.217 8.217 7.976 0.241 RESID 136 (G): N 111.029 111.029 112.404 -1.375 RESID 136 (G): CA 45.264 45.264 44.720 0.544 RESID 136 (G): H 8.767 8.767 8.728 0.039 RESID 137 (D): N 120.870 120.870 120.111 0.759 RESID 137 (D): HA 4.570 4.570 4.643 -0.073 RESID 137 (D): CA 16.075 16.075 54.358 -38.283 RESID 137 (D): CB 41.218 41.218 41.883 -0.665 RESID 137 (D): H 8.086 8.086 8.308 -0.222 RESID 138 (R): N 118.980 118.980 117.807 1.173 RESID 138 (R): HA 4.734 4.734 4.567 0.167 RESID 138 (R): CA 16.555 16.555 54.541 -37.986 RESID 138 (R): CB 32.736 32.736 33.943 -1.207 RESID 138 (R): H 8.333 8.333 8.450 -0.117 RESID 139 (C): C 127.458 127.458 175.693 -48.235 RESID 139 (C): CA 21.714 21.714 59.661 -37.947 RESID 139 (C): CB 29.858 29.858 27.762 2.096 RESID 140 (Y): N 130.460 130.460 125.277 5.183 RESID 140 (Y): HA 4.745 4.745 4.416 0.329 RESID 140 (Y): CA 19.257 19.257 58.036 -38.779 RESID 140 (Y): CB 37.385 37.385 37.234 0.151 RESID 140 (Y): H 9.104 9.104 8.793 0.311 RESID 141 (N): N 120.993 120.993 114.893 6.100 RESID 141 (N): HA 5.087 5.087 4.843 0.244 RESID 141 (N): CA 18.433 18.433 54.438 -36.005 RESID 141 (N): CB 40.457 40.457 40.954 -0.497 RESID 141 (N): H 9.876 9.876 7.745 2.131 RESID 142 (C): C 8.902 8.902 174.725 -165.823 RESID 142 (C): CA 20.879 20.879 58.158 -37.279 RESID 142 (C): CB 34.421 34.421 30.670 3.751 RESID 143 (G): N 113.706 113.706 110.712 2.994 RESID 143 (G): CA 46.119 46.119 44.950 1.169 RESID 143 (G): H 8.163 8.163 7.888 0.275 RESID 144 (G): N 113.433 113.433 107.273 6.160 RESID 144 (G): CA 43.976 43.976 43.463 0.513 RESID 144 (G): H 9.424 9.424 7.722 1.702 RESID 145 (L): N 119.128 119.128 115.752 3.376 RESID 145 (L): HA 4.573 4.573 4.538 0.035 RESID 145 (L): CA 17.535 17.535 55.362 -37.827 RESID 145 (L): CB 43.767 43.767 42.452 1.315 RESID 145 (L): H 8.344 8.344 8.230 0.114 RESID 146 (D): N 113.621 113.621 118.128 -4.507 RESID 146 (D): HA 4.430 4.430 4.431 -0.001 RESID 146 (D): CA 17.034 17.034 55.357 -38.323 RESID 146 (D): CB 39.633 39.633 41.014 -1.381 RESID 146 (D): H 8.496 8.496 8.123 0.373 RESID 147 (H): N 111.576 111.576 112.365 -0.789 RESID 147 (H): HA 4.484 4.484 4.550 -0.066 RESID 147 (H): CA 18.276 18.276 54.460 -36.184 RESID 147 (H): CB 29.991 29.991 31.147 -1.156 RESID 147 (H): H 7.096 7.096 7.223 -0.127 RESID 148 (H): N 115.980 115.980 115.688 0.292 RESID 148 (H): HA 4.815 4.815 4.780 0.035 RESID 148 (H): CA 13.372 13.372 54.115 -40.743 RESID 148 (H): CB 32.707 32.707 33.839 -1.132 RESID 148 (H): H 8.647 8.647 8.345 0.302 RESID 149 (A): N 124.605 124.605 123.916 0.689 RESID 149 (A): HA 4.577 4.577 4.196 0.381 RESID 149 (A): CA 18.666 18.666 54.713 -36.047 RESID 149 (A): CB 18.465 18.465 19.001 -0.536 RESID 149 (A): H 9.235 9.235 8.892 0.343 RESID 150 (K): N 118.194 118.194 115.027 3.167 RESID 150 (K): HA 4.278 4.278 4.264 0.014 RESID 150 (K): CA 20.701 20.701 57.526 -36.825 RESID 150 (K): CB 31.750 31.750 32.291 -0.541 RESID 150 (K): H 9.124 9.124 8.210 0.914 RESID 151 (E): N 116.342 116.342 117.302 -0.960 RESID 151 (E): HA 4.524 4.524 4.448 0.076 RESID 151 (E): CA 17.290 17.290 55.459 -38.169 RESID 151 (E): CB 30.105 30.105 31.003 -0.898 RESID 151 (E): H 7.885 7.885 8.183 -0.298 RESID 152 (C): C 124.889 124.889 175.557 -50.668 RESID 152 (C): CA 24.859 24.859 60.367 -35.508 RESID 152 (C): CB 30.530 30.530 28.885 1.645 RESID 153 (K): N 127.339 127.339 122.104 5.235 RESID 153 (K): HA 4.372 4.372 4.529 -0.157 RESID 153 (K): CA 18.318 18.318 56.287 -37.969 RESID 153 (K): CB 32.582 32.582 31.877 0.705 RESID 153 (K): H 8.616 8.616 8.692 -0.076 RESID 154 (L): N 124.669 124.669 119.510 5.159 RESID 154 (L): HA 4.658 4.658 4.922 -0.264 RESID 154 (L): CA 15.583 15.583 51.665 -36.082 RESID 154 (L): CB 41.617 41.617 41.562 0.055 RESID 154 (L): H 8.346 8.346 7.497 0.849 RESID 155 (P): HA 4.679 4.679 4.659 0.020 RESID 155 (P): CA 23.589 23.589 61.335 -37.746 RESID 155 (P): CB 30.367 30.367 31.256 -0.889 RESID 156 (P): HA 4.578 4.578 4.505 0.073 RESID 156 (P): CA 25.872 25.872 63.020 -37.148 RESID 156 (P): CB 31.742 31.742 31.427 0.315 RESID 157 (Q): N 125.254 125.254 124.562 0.692 RESID 157 (Q): HA 4.671 4.671 4.647 0.024 RESID 157 (Q): CA 14.236 14.236 53.222 -38.986 RESID 157 (Q): CB 29.793 29.793 28.041 1.752 RESID 157 (Q): H 9.106 9.106 8.223 0.883 RESID 158 (P): HA 4.444 4.444 4.446 -0.002 RESID 158 (P): CA 24.741 24.741 62.759 -38.018 RESID 158 (P): CB 32.040 32.040 31.931 0.109 RESID 159 (K): N 122.637 122.637 123.979 -1.342 RESID 159 (K): HA 4.024 4.024 4.176 -0.152 RESID 159 (K): CA 19.790 19.790 56.064 -36.274 RESID 159 (K): CB 33.241 33.241 31.543 1.698 RESID 159 (K): H 8.383 8.383 8.419 -0.036 RESID 160 (K): N 121.549 121.549 123.578 -2.029 RESID 160 (K): HA 4.504 4.504 4.135 0.369 RESID 160 (K): CA 16.197 16.197 55.956 -39.759 RESID 160 (K): CB 35.359 35.359 33.145 2.214 RESID 160 (K): H 8.116 8.116 8.018 0.098 RESID 161 (C): C 128.764 128.764 176.345 -47.581 RESID 161 (C): CA 22.259 22.259 59.751 -37.492 RESID 161 (C): CB 29.707 29.707 27.487 2.220 RESID 162 (H): N 127.527 127.527 126.973 0.554 RESID 162 (H): HA 4.698 4.698 4.446 0.252 RESID 162 (H): CA 20.554 20.554 57.443 -36.889 RESID 162 (H): CB 31.866 31.866 28.848 3.018 RESID 162 (H): H 8.420 8.420 8.830 -0.410 RESID 163 (F): N 121.900 121.900 116.643 5.257 RESID 163 (F): HA 4.776 4.776 4.730 0.046 RESID 163 (F): CA 22.952 22.952 58.876 -35.924 RESID 163 (F): CB 40.608 40.608 41.578 -0.970 RESID 163 (F): H 9.692 9.692 7.555 2.137 RESID 164 (C): C 118.605 118.605 174.393 -55.788 RESID 164 (C): CA 21.016 21.016 57.686 -36.670 RESID 164 (C): CB 33.385 33.385 29.778 3.607 RESID 165 (Q): N 116.100 116.100 117.512 -1.412 RESID 165 (Q): HA 4.039 4.039 4.000 0.039 RESID 165 (Q): CA 20.209 20.209 56.969 -36.760 RESID 165 (Q): CB 25.647 25.647 26.137 -0.490 RESID 165 (Q): H 8.225 8.225 8.509 -0.284 RESID 166 (S): N 115.531 115.531 114.990 0.541 RESID 166 (S): HA 4.369 4.369 4.470 -0.101 RESID 166 (S): CA 20.875 20.875 58.300 -37.425 RESID 166 (S): CB 27.053 27.053 63.122 -36.069 RESID 166 (S): H 8.174 8.174 7.387 0.787 RESID 167 (I): N 119.139 119.139 124.017 -4.878 RESID 167 (I): HA 4.648 4.648 3.753 0.895 RESID 167 (I): CA 23.636 23.636 63.065 -39.429 RESID 167 (I): CB 38.855 38.855 37.813 1.042 RESID 167 (I): H 8.180 8.180 8.455 -0.275 RESID 168 (S): N 115.414 115.414 115.534 -0.120 RESID 168 (S): HA 4.378 4.378 4.201 0.177 RESID 168 (S): CA 21.235 21.235 59.708 -38.473 RESID 168 (S): CB 26.564 26.564 63.233 -36.669 RESID 168 (S): H 8.578 8.578 8.181 0.397 RESID 169 (H): N 113.925 113.925 115.434 -1.509 RESID 169 (H): HA 4.662 4.662 4.763 -0.101 RESID 169 (H): CA 17.936 17.936 54.407 -36.471 RESID 169 (H): CB 30.037 30.037 30.868 -0.831 RESID 169 (H): H 6.895 6.895 7.177 -0.282 RESID 170 (M): N 116.287 116.287 116.216 0.071 RESID 170 (M): HA 4.628 4.628 4.789 -0.161 RESID 170 (M): CA 15.843 15.843 53.455 -37.611 RESID 170 (M): CB 35.509 35.509 36.348 -0.839 RESID 170 (M): H 8.205 8.205 8.321 -0.116 RESID 171 (V): N 121.390 121.390 124.738 -3.348 RESID 171 (V): HA 4.690 4.690 3.786 0.904 RESID 171 (V): CA 28.094 28.094 65.592 -37.498 RESID 171 (V): CB 32.225 32.225 32.077 0.148 RESID 171 (V): H 9.582 9.582 8.860 0.722 RESID 172 (A): N 125.175 125.175 119.814 5.361 RESID 172 (A): HA 4.192 4.192 4.234 -0.042 RESID 172 (A): CA 16.763 16.763 54.053 -37.290 RESID 172 (A): CB 18.619 18.619 18.525 0.094 RESID 172 (A): H 9.104 9.104 8.128 0.976 RESID 173 (S): N 110.752 110.752 110.331 0.421 RESID 173 (S): HA 4.678 4.678 4.528 0.150 RESID 173 (S): CA 18.224 18.224 56.976 -38.752 RESID 173 (S): CB 25.940 25.940 64.574 -38.634 RESID 173 (S): H 8.036 8.036 7.833 0.203 RESID 174 (C): C 125.853 125.853 174.430 -48.577 RESID 174 (C): CA 19.867 19.867 57.687 -37.820 RESID 174 (C): CB 31.223 31.223 27.477 3.746 RESID 175 (P): HA 4.410 4.410 4.261 0.149 RESID 175 (P): CA 26.044 26.044 64.612 -38.568 RESID 175 (P): CB 32.170 32.170 31.620 0.550 RESID 176 (L): N 121.682 121.682 119.000 2.682 RESID 176 (L): HA 4.293 4.293 4.225 0.068 RESID 176 (L): CA 18.579 18.579 56.980 -38.401 RESID 176 (L): CB 41.777 41.777 42.178 -0.401 RESID 176 (L): H 8.448 8.448 7.377 1.071 RESID 177 (K): N 121.630 121.630 119.656 1.974 RESID 177 (K): HA 3.292 3.292 4.060 -0.768 RESID 177 (K): CA 19.459 19.459 58.866 -39.407 RESID 177 (K): CB 32.203 32.203 30.706 1.497 RESID 177 (K): H 7.434 7.434 7.650 -0.216 RESID 178 (A): N 121.311 121.311 121.963 -0.652 RESID 178 (A): HA 4.151 4.151 4.143 0.008 RESID 178 (A): CA 15.328 15.328 54.168 -38.840 RESID 178 (A): CB 18.722 18.722 18.363 0.359 RESID 178 (A): H 7.454 7.454 7.872 -0.418 RESID 179 (Q): N 117.386 117.386 114.828 2.558 RESID 179 (Q): HA 4.260 4.260 4.392 -0.132 RESID 179 (Q): CA 18.268 18.268 55.814 -37.546 RESID 179 (Q): CB 29.347 29.347 30.061 -0.714 RESID 179 (Q): H 7.724 7.724 8.198 -0.474 RESID 180 (Q): N 119.845 119.845 120.042 -0.197 RESID 180 (Q): HA 4.336 4.336 4.650 -0.314 RESID 180 (Q): CA 18.105 18.105 55.839 -37.734 RESID 180 (Q): CB 29.695 29.695 31.093 -1.398 RESID 180 (Q): H 7.990 7.990 8.035 -0.045 RESID 181 (G): N 109.618 109.618 109.105 0.513 RESID 181 (G): CA 44.760 44.760 45.214 -0.454 RESID 181 (G): H 8.140 8.140 7.933 0.207 RESID 182 (P): HA 4.447 4.447 4.392 0.055 RESID 182 (P): CA 25.548 25.548 63.020 -37.472 RESID 182 (P): CB 32.210 32.210 32.127 0.083 RESID 183 (S): N 115.904 115.904 114.673 1.231 RESID 183 (S): HA 4.451 4.451 4.355 0.096 RESID 183 (S): CA 20.426 20.426 59.348 -38.922 RESID 183 (S): CB 25.923 25.923 63.766 -37.843 RESID 183 (S): H 8.374 8.374 7.550 0.824 RESID 184 (A): N 126.051 126.051 119.032 7.019 RESID 184 (A): HA 4.342 4.342 4.021 0.321 RESID 184 (A): CA 14.752 14.752 53.493 -38.741 RESID 184 (A): CB 19.335 19.335 17.792 1.543 RESID 184 (A): H 8.264 8.264 8.585 -0.321 RESID 185 (Q): N 119.425 119.425 118.370 1.055 RESID 185 (Q): HA 4.348 4.348 4.468 -0.120 RESID 185 (Q): CA 17.991 17.991 55.598 -37.607 RESID 185 (Q): CB 29.672 29.672 30.071 -0.399 RESID 185 (Q): H 8.239 8.239 8.043 0.196 N HA C CA CB H RESID 126 (G): 2.284 ----- ----- 0.448 ----- 0.687 RESID 127 (K): 0.498 -0.360 ----- -37.353 -1.750 -0.052 RESID 128 (S): 1.871 -0.230 ----- -37.194 -38.184 -0.075 RESID 129 (M): 2.223 -0.257 ----- -37.044 -2.295 -0.134 RESID 130 (Q): 0.451 0.175 ----- -39.131 0.909 -0.102 RESID 131 (K): 4.019 0.468 ----- -39.395 2.825 -0.388 RESID 132 (R): 7.827 0.399 ----- -40.744 1.434 0.236 RESID 133 (R): 4.408 -0.305 ----- -36.279 -0.150 0.326 RESID 134 (S): 2.239 0.223 ----- -39.261 -36.703 0.051 RESID 135 (K): 0.714 -0.120 ----- -37.265 -1.258 0.241 RESID 136 (G): -1.375 ----- ----- 0.544 ----- 0.039 RESID 137 (D): 0.759 -0.073 ----- -38.283 -0.665 -0.222 RESID 138 (R): 1.173 0.167 ----- -37.986 -1.207 -0.117 RESID 139 (C): ----- ----- -48.235 -37.947 2.096 ----- RESID 140 (Y): 5.183 0.329 ----- -38.779 0.151 0.311 RESID 141 (N): 6.100 0.244 ----- -36.005 -0.497 2.131 RESID 142 (C): ----- ----- -165.823 -37.279 3.751 ----- RESID 143 (G): 2.994 ----- ----- 1.169 ----- 0.275 RESID 144 (G): 6.160 ----- ----- 0.513 ----- 1.702 RESID 145 (L): 3.376 0.035 ----- -37.827 1.315 0.114 RESID 146 (D): -4.507 -0.001 ----- -38.323 -1.381 0.373 RESID 147 (H): -0.789 -0.066 ----- -36.184 -1.156 -0.127 RESID 148 (H): 0.292 0.035 ----- -40.743 -1.132 0.302 RESID 149 (A): 0.689 0.381 ----- -36.047 -0.536 0.343 RESID 150 (K): 3.167 0.014 ----- -36.825 -0.541 0.914 RESID 151 (E): -0.960 0.076 ----- -38.169 -0.898 -0.298 RESID 152 (C): ----- ----- -50.668 -35.508 1.645 ----- RESID 153 (K): 5.235 -0.157 ----- -37.969 0.705 -0.076 RESID 154 (L): 5.159 -0.264 ----- -36.082 0.055 0.849 RESID 155 (P): ----- 0.020 ----- -37.746 -0.889 ----- RESID 156 (P): ----- 0.073 ----- -37.148 0.315 ----- RESID 157 (Q): 0.692 0.024 ----- -38.986 1.752 0.883 RESID 158 (P): ----- -0.002 ----- -38.018 0.109 ----- RESID 159 (K): -1.342 -0.152 ----- -36.274 1.698 -0.036 RESID 160 (K): -2.029 0.369 ----- -39.759 2.214 0.098 RESID 161 (C): ----- ----- -47.581 -37.492 2.220 ----- RESID 162 (H): 0.554 0.252 ----- -36.889 3.018 -0.410 RESID 163 (F): 5.257 0.046 ----- -35.924 -0.970 2.137 RESID 164 (C): ----- ----- -55.788 -36.670 3.607 ----- RESID 165 (Q): -1.412 0.039 ----- -36.760 -0.490 -0.284 RESID 166 (S): 0.541 -0.101 ----- -37.425 -36.069 0.787 RESID 167 (I): -4.878 0.895 ----- -39.429 1.042 -0.275 RESID 168 (S): -0.120 0.177 ----- -38.473 -36.669 0.397 RESID 169 (H): -1.509 -0.101 ----- -36.471 -0.831 -0.282 RESID 170 (M): 0.071 -0.161 ----- -37.611 -0.839 -0.116 RESID 171 (V): -3.348 0.904 ----- -37.498 0.148 0.722 RESID 172 (A): 5.361 -0.042 ----- -37.290 0.094 0.976 RESID 173 (S): 0.421 0.150 ----- -38.752 -38.634 0.203 RESID 174 (C): ----- ----- -48.577 -37.820 3.746 ----- RESID 175 (P): ----- 0.149 ----- -38.568 0.550 ----- RESID 176 (L): 2.682 0.068 ----- -38.401 -0.401 1.071 RESID 177 (K): 1.974 -0.768 ----- -39.407 1.497 -0.216 RESID 178 (A): -0.652 0.008 ----- -38.840 0.359 -0.418 RESID 179 (Q): 2.558 -0.132 ----- -37.546 -0.714 -0.474 RESID 180 (Q): -0.197 -0.314 ----- -37.734 -1.398 -0.045 RESID 181 (G): 0.513 ----- ----- -0.454 ----- 0.207 RESID 182 (P): ----- 0.055 ----- -37.472 0.083 ----- RESID 183 (S): 1.231 0.096 ----- -38.922 -37.843 0.824 RESID 184 (A): 7.019 0.321 ----- -38.741 1.543 -0.321 RESID 185 (Q): 1.055 -0.120 ----- -37.607 -0.399 0.196 DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 49 Average Difference: -1.503 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 60 Average Difference: -0.031 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 81.779 ppm Count: 6 Average Difference: 69.445 +/- 47.310 ppm DATA CS_STAT_INFO CA RMS: 36.214 ppm Count: 60 Average Difference: 34.618 +/- 10.722 ppm DATA CS_STAT_INFO CB RMS: 12.426 ppm Count: 55 Average Difference: 3.738 +/- 11.959 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 49 Average Difference: -0.264 +/- 0.607 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.125 0.157 RESID 126 (G): N 110.154 110.154 107.971 2.183 RESID 126 (G): CA 45.303 45.303 45.229 0.074 RESID 126 (G): H 8.386 8.386 8.246 0.140 RESID 127 (K): N 121.023 121.023 118.661 2.362 RESID 127 (K): HA 4.336 4.336 4.115 0.221 RESID 127 (K): CA 18.291 18.291 57.408 -39.117 RESID 127 (K): CB 33.260 33.260 32.236 1.024 RESID 127 (K): H 8.206 8.206 8.217 -0.011 RESID 128 (S): N 116.873 116.873 114.143 2.730 RESID 128 (S): HA 4.444 4.444 4.630 -0.186 RESID 128 (S): CA 20.485 20.485 57.789 -37.304 RESID 128 (S): CB 25.927 25.927 65.944 -40.017 RESID 128 (S): H 8.355 8.355 8.374 -0.019 RESID 129 (M): N 122.532 122.532 118.590 3.942 RESID 129 (M): HA 4.484 4.484 4.091 0.393 RESID 129 (M): CA 17.534 17.534 56.053 -38.519 RESID 129 (M): CB 32.804 32.804 31.354 1.450 RESID 129 (M): H 8.418 8.418 8.665 -0.247 RESID 130 (Q): N 121.620 121.620 118.406 3.214 RESID 130 (Q): HA 4.294 4.294 4.198 0.096 RESID 130 (Q): CA 18.060 18.060 56.747 -38.687 RESID 130 (Q): CB 29.580 29.580 29.350 0.230 RESID 130 (Q): H 8.289 8.289 8.141 0.148 RESID 131 (K): N 123.143 123.143 122.475 0.668 RESID 131 (K): HA 4.280 4.280 4.289 -0.009 RESID 131 (K): CA 18.271 18.271 56.333 -38.062 RESID 131 (K): CB 33.091 33.091 32.930 0.161 RESID 131 (K): H 8.353 8.353 8.525 -0.172 RESID 132 (R): N 122.850 122.850 118.826 4.024 RESID 132 (R): HA 4.300 4.300 3.987 0.313 RESID 132 (R): CA 18.221 18.221 57.392 -39.171 RESID 132 (R): CB 30.995 30.995 29.852 1.143 RESID 132 (R): H 8.345 8.345 8.375 -0.030 RESID 133 (R): N 123.180 123.180 121.046 2.134 RESID 133 (R): HA 4.309 4.309 4.571 -0.262 RESID 133 (R): CA 18.136 18.136 55.195 -37.059 RESID 133 (R): CB 30.974 30.974 30.633 0.341 RESID 133 (R): H 8.448 8.448 8.426 0.022 RESID 134 (S): N 117.456 117.456 115.758 1.698 RESID 134 (S): HA 4.399 4.399 4.427 -0.028 RESID 134 (S): CA 20.483 20.483 58.786 -38.303 RESID 134 (S): CB 25.962 25.962 63.689 -37.727 RESID 134 (S): H 8.374 8.374 8.283 0.091 RESID 135 (K): N 123.370 123.370 121.827 1.543 RESID 135 (K): HA 4.234 4.234 4.461 -0.227 RESID 135 (K): CA 19.024 19.024 55.622 -36.598 RESID 135 (K): CB 32.780 32.780 34.209 -1.429 RESID 135 (K): H 8.217 8.217 8.096 0.121 RESID 136 (G): N 111.029 111.029 109.023 2.006 RESID 136 (G): CA 45.264 45.264 45.447 -0.183 RESID 136 (G): H 8.767 8.767 8.675 0.092 RESID 137 (D): N 120.870 120.870 119.159 1.711 RESID 137 (D): HA 4.570 4.570 4.389 0.181 RESID 137 (D): CA 16.075 16.075 54.607 -38.532 RESID 137 (D): CB 41.218 41.218 41.633 -0.415 RESID 137 (D): H 8.086 8.086 8.182 -0.096 RESID 138 (R): N 118.980 118.980 118.212 0.768 RESID 138 (R): HA 4.734 4.734 4.317 0.417 RESID 138 (R): CA 16.555 16.555 54.724 -38.169 RESID 138 (R): CB 32.736 32.736 33.502 -0.766 RESID 138 (R): H 8.333 8.333 7.844 0.489 RESID 139 (C): C 127.458 127.458 176.009 -48.551 RESID 139 (C): CA 21.714 21.714 59.366 -37.652 RESID 139 (C): CB 29.858 29.858 27.052 2.806 RESID 140 (Y): N 130.460 130.460 125.662 4.798 RESID 140 (Y): HA 4.745 4.745 4.371 0.374 RESID 140 (Y): CA 19.257 19.257 59.161 -39.904 RESID 140 (Y): CB 37.385 37.385 37.084 0.301 RESID 140 (Y): H 9.104 9.104 8.588 0.516 RESID 141 (N): N 120.993 120.993 115.021 5.972 RESID 141 (N): HA 5.087 5.087 4.868 0.219 RESID 141 (N): CA 18.433 18.433 54.165 -35.732 RESID 141 (N): CB 40.457 40.457 41.011 -0.554 RESID 141 (N): H 9.876 9.876 7.671 2.205 RESID 142 (C): C 8.902 8.902 174.756 -165.854 RESID 142 (C): CA 20.879 20.879 57.977 -37.098 RESID 142 (C): CB 34.421 34.421 30.806 3.615 RESID 143 (G): N 113.706 113.706 110.788 2.918 RESID 143 (G): CA 46.119 46.119 44.871 1.248 RESID 143 (G): H 8.163 8.163 7.995 0.168 RESID 144 (G): N 113.433 113.433 107.602 5.831 RESID 144 (G): CA 43.976 43.976 43.628 0.348 RESID 144 (G): H 9.424 9.424 7.762 1.662 RESID 145 (L): N 119.128 119.128 117.405 1.723 RESID 145 (L): HA 4.573 4.573 4.464 0.109 RESID 145 (L): CA 17.535 17.535 55.969 -38.434 RESID 145 (L): CB 43.767 43.767 42.157 1.609 RESID 145 (L): H 8.344 8.344 8.119 0.225 RESID 146 (D): N 113.621 113.621 119.290 -5.669 RESID 146 (D): HA 4.430 4.430 4.366 0.064 RESID 146 (D): CA 17.034 17.034 55.324 -38.290 RESID 146 (D): CB 39.633 39.633 40.670 -1.037 RESID 146 (D): H 8.496 8.496 8.187 0.309 RESID 147 (H): N 111.576 111.576 112.534 -0.958 RESID 147 (H): HA 4.484 4.484 4.819 -0.335 RESID 147 (H): CA 18.276 18.276 54.634 -36.358 RESID 147 (H): CB 29.991 29.991 31.345 -1.354 RESID 147 (H): H 7.096 7.096 7.092 0.004 RESID 148 (H): N 115.980 115.980 116.473 -0.493 RESID 148 (H): HA 4.815 4.815 4.785 0.030 RESID 148 (H): CA 13.372 13.372 54.129 -40.757 RESID 148 (H): CB 32.707 32.707 34.032 -1.325 RESID 148 (H): H 8.647 8.647 8.094 0.553 RESID 149 (A): N 124.605 124.605 124.717 -0.112 RESID 149 (A): HA 4.577 4.577 4.212 0.365 RESID 149 (A): CA 18.666 18.666 54.865 -36.199 RESID 149 (A): CB 18.465 18.465 19.063 -0.598 RESID 149 (A): H 9.235 9.235 9.012 0.223 RESID 150 (K): N 118.194 118.194 115.343 2.851 RESID 150 (K): HA 4.278 4.278 4.312 -0.034 RESID 150 (K): CA 20.701 20.701 58.341 -37.640 RESID 150 (K): CB 31.750 31.750 31.996 -0.246 RESID 150 (K): H 9.124 9.124 8.355 0.769 RESID 151 (E): N 116.342 116.342 117.502 -1.160 RESID 151 (E): HA 4.524 4.524 4.424 0.100 RESID 151 (E): CA 17.290 17.290 55.597 -38.307 RESID 151 (E): CB 30.105 30.105 30.940 -0.835 RESID 151 (E): H 7.885 7.885 8.220 -0.335 RESID 152 (C): C 124.889 124.889 175.585 -50.696 RESID 152 (C): CA 24.859 24.859 60.488 -35.629 RESID 152 (C): CB 30.530 30.530 28.744 1.786 RESID 153 (K): N 127.339 127.339 122.327 5.012 RESID 153 (K): HA 4.372 4.372 4.522 -0.150 RESID 153 (K): CA 18.318 18.318 56.280 -37.962 RESID 153 (K): CB 32.582 32.582 31.862 0.720 RESID 153 (K): H 8.616 8.616 8.692 -0.076 RESID 154 (L): N 124.669 124.669 119.464 5.205 RESID 154 (L): HA 4.658 4.658 4.916 -0.258 RESID 154 (L): CA 15.583 15.583 51.675 -36.092 RESID 154 (L): CB 41.617 41.617 41.599 0.018 RESID 154 (L): H 8.346 8.346 7.482 0.864 RESID 155 (P): HA 4.679 4.679 4.657 0.022 RESID 155 (P): CA 23.589 23.589 61.381 -37.792 RESID 155 (P): CB 30.367 30.367 31.264 -0.897 RESID 156 (P): HA 4.578 4.578 4.530 0.048 RESID 156 (P): CA 25.872 25.872 62.965 -37.093 RESID 156 (P): CB 31.742 31.742 31.430 0.312 RESID 157 (Q): N 125.254 125.254 124.520 0.734 RESID 157 (Q): HA 4.671 4.671 4.636 0.035 RESID 157 (Q): CA 14.236 14.236 53.361 -39.125 RESID 157 (Q): CB 29.793 29.793 28.013 1.780 RESID 157 (Q): H 9.106 9.106 8.165 0.941 RESID 158 (P): HA 4.444 4.444 4.506 -0.062 RESID 158 (P): CA 24.741 24.741 62.698 -37.957 RESID 158 (P): CB 32.040 32.040 31.990 0.050 RESID 159 (K): N 122.637 122.637 124.025 -1.388 RESID 159 (K): HA 4.024 4.024 4.325 -0.301 RESID 159 (K): CA 19.790 19.790 56.023 -36.233 RESID 159 (K): CB 33.241 33.241 31.835 1.406 RESID 159 (K): H 8.383 8.383 8.458 -0.075 RESID 160 (K): N 121.549 121.549 124.053 -2.504 RESID 160 (K): HA 4.504 4.504 4.208 0.296 RESID 160 (K): CA 16.197 16.197 56.078 -39.881 RESID 160 (K): CB 35.359 35.359 33.204 2.155 RESID 160 (K): H 8.116 8.116 8.105 0.011 RESID 161 (C): C 128.764 128.764 176.480 -47.716 RESID 161 (C): CA 22.259 22.259 59.325 -37.066 RESID 161 (C): CB 29.707 29.707 27.405 2.302 RESID 162 (H): N 127.527 127.527 126.678 0.849 RESID 162 (H): HA 4.698 4.698 4.494 0.204 RESID 162 (H): CA 20.554 20.554 57.445 -36.891 RESID 162 (H): CB 31.866 31.866 29.017 2.849 RESID 162 (H): H 8.420 8.420 8.870 -0.450 RESID 163 (F): N 121.900 121.900 118.373 3.527 RESID 163 (F): HA 4.776 4.776 4.706 0.070 RESID 163 (F): CA 22.952 22.952 58.998 -36.046 RESID 163 (F): CB 40.608 40.608 40.952 -0.344 RESID 163 (F): H 9.692 9.692 7.879 1.813 RESID 164 (C): C 118.605 118.605 174.277 -55.672 RESID 164 (C): CA 21.016 21.016 57.812 -36.796 RESID 164 (C): CB 33.385 33.385 29.820 3.565 RESID 165 (Q): N 116.100 116.100 117.401 -1.301 RESID 165 (Q): HA 4.039 4.039 4.030 0.009 RESID 165 (Q): CA 20.209 20.209 56.934 -36.725 RESID 165 (Q): CB 25.647 25.647 26.027 -0.380 RESID 165 (Q): H 8.225 8.225 8.413 -0.188 RESID 166 (S): N 115.531 115.531 115.259 0.272 RESID 166 (S): HA 4.369 4.369 4.477 -0.108 RESID 166 (S): CA 20.875 20.875 58.341 -37.466 RESID 166 (S): CB 27.053 27.053 62.977 -35.924 RESID 166 (S): H 8.174 8.174 7.409 0.765 RESID 167 (I): N 119.139 119.139 124.746 -5.607 RESID 167 (I): HA 4.648 4.648 3.703 0.945 RESID 167 (I): CA 23.636 23.636 63.233 -39.597 RESID 167 (I): CB 38.855 38.855 37.956 0.899 RESID 167 (I): H 8.180 8.180 8.320 -0.140 RESID 168 (S): N 115.414 115.414 115.185 0.229 RESID 168 (S): HA 4.378 4.378 4.223 0.155 RESID 168 (S): CA 21.235 21.235 59.998 -38.763 RESID 168 (S): CB 26.564 26.564 63.319 -36.755 RESID 168 (S): H 8.578 8.578 8.086 0.492 RESID 169 (H): N 113.925 113.925 114.015 -0.090 RESID 169 (H): HA 4.662 4.662 4.784 -0.122 RESID 169 (H): CA 17.936 17.936 54.388 -36.452 RESID 169 (H): CB 30.037 30.037 31.046 -1.009 RESID 169 (H): H 6.895 6.895 7.355 -0.460 RESID 170 (M): N 116.287 116.287 116.134 0.153 RESID 170 (M): HA 4.628 4.628 4.823 -0.195 RESID 170 (M): CA 15.843 15.843 53.407 -37.564 RESID 170 (M): CB 35.509 35.509 36.385 -0.876 RESID 170 (M): H 8.205 8.205 8.346 -0.141 RESID 171 (V): N 121.390 121.390 124.744 -3.354 RESID 171 (V): HA 4.690 4.690 3.834 0.856 RESID 171 (V): CA 28.094 28.094 65.518 -37.424 RESID 171 (V): CB 32.225 32.225 32.044 0.181 RESID 171 (V): H 9.582 9.582 8.859 0.723 RESID 172 (A): N 125.175 125.175 120.263 4.912 RESID 172 (A): HA 4.192 4.192 4.232 -0.040 RESID 172 (A): CA 16.763 16.763 54.143 -37.380 RESID 172 (A): CB 18.619 18.619 18.591 0.028 RESID 172 (A): H 9.104 9.104 8.202 0.902 RESID 173 (S): N 110.752 110.752 110.837 -0.085 RESID 173 (S): HA 4.678 4.678 4.520 0.158 RESID 173 (S): CA 18.224 18.224 57.012 -38.788 RESID 173 (S): CB 25.940 25.940 64.586 -38.646 RESID 173 (S): H 8.036 8.036 7.898 0.138 RESID 174 (C): C 125.853 125.853 174.466 -48.613 RESID 174 (C): CA 19.867 19.867 57.748 -37.881 RESID 174 (C): CB 31.223 31.223 27.468 3.755 RESID 175 (P): HA 4.410 4.410 4.264 0.146 RESID 175 (P): CA 26.044 26.044 64.474 -38.430 RESID 175 (P): CB 32.170 32.170 31.656 0.514 RESID 176 (L): N 121.682 121.682 119.180 2.502 RESID 176 (L): HA 4.293 4.293 4.211 0.082 RESID 176 (L): CA 18.579 18.579 56.956 -38.377 RESID 176 (L): CB 41.777 41.777 42.108 -0.331 RESID 176 (L): H 8.448 8.448 7.318 1.130 RESID 177 (K): N 121.630 121.630 119.482 2.148 RESID 177 (K): HA 3.292 3.292 3.919 -0.627 RESID 177 (K): CA 19.459 19.459 58.782 -39.322 RESID 177 (K): CB 32.203 32.203 30.540 1.663 RESID 177 (K): H 7.434 7.434 7.600 -0.166 RESID 178 (A): N 121.311 121.311 122.511 -1.200 RESID 178 (A): HA 4.151 4.151 4.099 0.052 RESID 178 (A): CA 15.328 15.328 54.437 -39.109 RESID 178 (A): CB 18.722 18.722 18.350 0.372 RESID 178 (A): H 7.454 7.454 8.171 -0.717 RESID 179 (Q): N 117.386 117.386 113.450 3.936 RESID 179 (Q): HA 4.260 4.260 4.471 -0.211 RESID 179 (Q): CA 18.268 18.268 55.806 -37.538 RESID 179 (Q): CB 29.347 29.347 29.488 -0.141 RESID 179 (Q): H 7.724 7.724 7.964 -0.240 RESID 180 (Q): N 119.845 119.845 118.759 1.086 RESID 180 (Q): HA 4.336 4.336 4.597 -0.261 RESID 180 (Q): CA 18.105 18.105 56.354 -38.249 RESID 180 (Q): CB 29.695 29.695 30.375 -0.680 RESID 180 (Q): H 7.990 7.990 7.701 0.289 RESID 181 (G): N 109.618 109.618 108.028 1.590 RESID 181 (G): CA 44.760 44.760 45.456 -0.696 RESID 181 (G): H 8.140 8.140 7.987 0.153 RESID 182 (P): HA 4.447 4.447 4.384 0.063 RESID 182 (P): CA 25.548 25.548 62.970 -37.422 RESID 182 (P): CB 32.210 32.210 31.675 0.535 RESID 183 (S): N 115.904 115.904 116.272 -0.368 RESID 183 (S): HA 4.451 4.451 4.351 0.100 RESID 183 (S): CA 20.426 20.426 58.602 -38.176 RESID 183 (S): CB 25.923 25.923 63.895 -37.972 RESID 183 (S): H 8.374 8.374 7.646 0.728 RESID 184 (A): N 126.051 126.051 120.866 5.185 RESID 184 (A): HA 4.342 4.342 4.052 0.290 RESID 184 (A): CA 14.752 14.752 53.110 -38.358 RESID 184 (A): CB 19.335 19.335 17.531 1.804 RESID 184 (A): H 8.264 8.264 8.477 -0.213 RESID 185 (Q): N 119.425 119.425 118.244 1.181 RESID 185 (Q): HA 4.348 4.348 4.163 0.185 RESID 185 (Q): CA 17.991 17.991 56.548 -38.557 RESID 185 (Q): CB 29.672 29.672 29.418 0.254 RESID 185 (Q): H 8.239 8.239 7.977 0.262 N HA C CA CB H RESID 126 (G): 2.183 ----- ----- 0.074 ----- 0.140 RESID 127 (K): 2.362 0.221 ----- -39.117 1.024 -0.011 RESID 128 (S): 2.730 -0.186 ----- -37.304 -40.017 -0.019 RESID 129 (M): 3.942 0.393 ----- -38.519 1.450 -0.247 RESID 130 (Q): 3.214 0.096 ----- -38.687 0.230 0.148 RESID 131 (K): 0.668 -0.009 ----- -38.062 0.161 -0.172 RESID 132 (R): 4.024 0.313 ----- -39.171 1.143 -0.030 RESID 133 (R): 2.134 -0.262 ----- -37.059 0.341 0.022 RESID 134 (S): 1.698 -0.028 ----- -38.303 -37.727 0.091 RESID 135 (K): 1.543 -0.227 ----- -36.598 -1.429 0.121 RESID 136 (G): 2.006 ----- ----- -0.183 ----- 0.092 RESID 137 (D): 1.711 0.181 ----- -38.532 -0.415 -0.096 RESID 138 (R): 0.768 0.417 ----- -38.169 -0.766 0.489 RESID 139 (C): ----- ----- -48.551 -37.652 2.806 ----- RESID 140 (Y): 4.798 0.374 ----- -39.904 0.301 0.516 RESID 141 (N): 5.972 0.219 ----- -35.732 -0.554 2.205 RESID 142 (C): ----- ----- -165.854 -37.098 3.615 ----- RESID 143 (G): 2.918 ----- ----- 1.248 ----- 0.168 RESID 144 (G): 5.831 ----- ----- 0.348 ----- 1.662 RESID 145 (L): 1.723 0.109 ----- -38.434 1.609 0.225 RESID 146 (D): -5.669 0.064 ----- -38.290 -1.037 0.309 RESID 147 (H): -0.958 -0.335 ----- -36.358 -1.354 0.004 RESID 148 (H): -0.493 0.030 ----- -40.757 -1.325 0.553 RESID 149 (A): -0.112 0.365 ----- -36.199 -0.598 0.223 RESID 150 (K): 2.851 -0.034 ----- -37.640 -0.246 0.769 RESID 151 (E): -1.160 0.100 ----- -38.307 -0.835 -0.335 RESID 152 (C): ----- ----- -50.696 -35.629 1.786 ----- RESID 153 (K): 5.012 -0.150 ----- -37.962 0.720 -0.076 RESID 154 (L): 5.205 -0.258 ----- -36.092 0.018 0.864 RESID 155 (P): ----- 0.022 ----- -37.792 -0.897 ----- RESID 156 (P): ----- 0.048 ----- -37.093 0.312 ----- RESID 157 (Q): 0.734 0.035 ----- -39.125 1.780 0.941 RESID 158 (P): ----- -0.062 ----- -37.957 0.050 ----- RESID 159 (K): -1.388 -0.301 ----- -36.233 1.406 -0.075 RESID 160 (K): -2.504 0.296 ----- -39.881 2.155 0.011 RESID 161 (C): ----- ----- -47.716 -37.066 2.302 ----- RESID 162 (H): 0.849 0.204 ----- -36.891 2.849 -0.450 RESID 163 (F): 3.527 0.070 ----- -36.046 -0.344 1.813 RESID 164 (C): ----- ----- -55.672 -36.796 3.565 ----- RESID 165 (Q): -1.301 0.009 ----- -36.725 -0.380 -0.188 RESID 166 (S): 0.272 -0.108 ----- -37.466 -35.924 0.765 RESID 167 (I): -5.607 0.945 ----- -39.597 0.899 -0.140 RESID 168 (S): 0.229 0.155 ----- -38.763 -36.755 0.492 RESID 169 (H): -0.090 -0.122 ----- -36.452 -1.009 -0.460 RESID 170 (M): 0.153 -0.195 ----- -37.564 -0.876 -0.141 RESID 171 (V): -3.354 0.856 ----- -37.424 0.181 0.723 RESID 172 (A): 4.912 -0.040 ----- -37.380 0.028 0.902 RESID 173 (S): -0.085 0.158 ----- -38.788 -38.646 0.138 RESID 174 (C): ----- ----- -48.613 -37.881 3.755 ----- RESID 175 (P): ----- 0.146 ----- -38.430 0.514 ----- RESID 176 (L): 2.502 0.082 ----- -38.377 -0.331 1.130 RESID 177 (K): 2.148 -0.627 ----- -39.322 1.663 -0.166 RESID 178 (A): -1.200 0.052 ----- -39.109 0.372 -0.717 RESID 179 (Q): 3.936 -0.211 ----- -37.538 -0.141 -0.240 RESID 180 (Q): 1.086 -0.261 ----- -38.249 -0.680 0.289 RESID 181 (G): 1.590 ----- ----- -0.696 ----- 0.153 RESID 182 (P): ----- 0.063 ----- -37.422 0.535 ----- RESID 183 (S): -0.368 0.100 ----- -38.176 -37.972 0.728 RESID 184 (A): 5.185 0.290 ----- -38.358 1.804 -0.213 RESID 185 (Q): 1.181 0.185 ----- -38.557 0.254 0.262 DATA CS_STAT_INFO N RMS: 2.953 ppm Count: 49 Average Difference: -1.374 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 60 Average Difference: -0.062 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 81.827 ppm Count: 6 Average Difference: 69.517 +/- 47.283 ppm DATA CS_STAT_INFO CA RMS: 36.260 ppm Count: 60 Average Difference: 34.687 +/- 10.651 ppm DATA CS_STAT_INFO CB RMS: 12.580 ppm Count: 55 Average Difference: 3.648 +/- 12.150 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 49 Average Difference: -0.269 +/- 0.581 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.517 -0.235 RESID 126 (G): N 110.154 110.154 111.604 -1.450 RESID 126 (G): CA 45.303 45.303 45.415 -0.112 RESID 126 (G): H 8.386 8.386 8.443 -0.057 RESID 127 (K): N 121.023 121.023 119.978 1.045 RESID 127 (K): HA 4.336 4.336 4.569 -0.233 RESID 127 (K): CA 18.291 18.291 55.502 -37.212 RESID 127 (K): CB 33.260 33.260 34.527 -1.267 RESID 127 (K): H 8.206 8.206 8.200 0.006 RESID 128 (S): N 116.873 116.873 115.583 1.290 RESID 128 (S): HA 4.444 4.444 4.838 -0.394 RESID 128 (S): CA 20.485 20.485 57.472 -36.987 RESID 128 (S): CB 25.927 25.927 64.097 -38.170 RESID 128 (S): H 8.355 8.355 8.216 0.139 RESID 129 (M): N 122.532 122.532 120.203 2.329 RESID 129 (M): HA 4.484 4.484 4.692 -0.208 RESID 129 (M): CA 17.534 17.534 54.754 -37.220 RESID 129 (M): CB 32.804 32.804 34.220 -1.416 RESID 129 (M): H 8.418 8.418 8.159 0.259 RESID 130 (Q): N 121.620 121.620 119.395 2.225 RESID 130 (Q): HA 4.294 4.294 4.594 -0.300 RESID 130 (Q): CA 18.060 18.060 55.433 -37.373 RESID 130 (Q): CB 29.580 29.580 31.034 -1.454 RESID 130 (Q): H 8.289 8.289 8.513 -0.224 RESID 131 (K): N 123.143 123.143 119.981 3.162 RESID 131 (K): HA 4.280 4.280 4.739 -0.459 RESID 131 (K): CA 18.271 18.271 56.569 -38.298 RESID 131 (K): CB 33.091 33.091 33.512 -0.421 RESID 131 (K): H 8.353 8.353 8.561 -0.208 RESID 132 (R): N 122.850 122.850 119.416 3.434 RESID 132 (R): HA 4.300 4.300 4.586 -0.286 RESID 132 (R): CA 18.221 18.221 54.663 -36.442 RESID 132 (R): CB 30.995 30.995 31.425 -0.430 RESID 132 (R): H 8.345 8.345 7.609 0.736 RESID 133 (R): N 123.180 123.180 120.447 2.733 RESID 133 (R): HA 4.309 4.309 4.346 -0.037 RESID 133 (R): CA 18.136 18.136 56.215 -38.080 RESID 133 (R): CB 30.974 30.974 29.571 1.403 RESID 133 (R): H 8.448 8.448 8.555 -0.107 RESID 134 (S): N 117.456 117.456 116.215 1.241 RESID 134 (S): HA 4.399 4.399 4.324 0.075 RESID 134 (S): CA 20.483 20.483 59.276 -38.793 RESID 134 (S): CB 25.962 25.962 63.754 -37.792 RESID 134 (S): H 8.374 8.374 7.822 0.552 RESID 135 (K): N 123.370 123.370 121.610 1.760 RESID 135 (K): HA 4.234 4.234 4.379 -0.145 RESID 135 (K): CA 19.024 19.024 56.215 -37.191 RESID 135 (K): CB 32.780 32.780 33.193 -0.413 RESID 135 (K): H 8.217 8.217 8.453 -0.236 RESID 136 (G): N 111.029 111.029 108.722 2.307 RESID 136 (G): CA 45.264 45.264 45.483 -0.218 RESID 136 (G): H 8.767 8.767 8.053 0.714 RESID 137 (D): N 120.870 120.870 119.244 1.626 RESID 137 (D): HA 4.570 4.570 4.702 -0.132 RESID 137 (D): CA 16.075 16.075 54.544 -38.469 RESID 137 (D): CB 41.218 41.218 41.819 -0.601 RESID 137 (D): H 8.086 8.086 8.360 -0.274 RESID 138 (R): N 118.980 118.980 118.169 0.811 RESID 138 (R): HA 4.734 4.734 4.360 0.374 RESID 138 (R): CA 16.555 16.555 54.499 -37.944 RESID 138 (R): CB 32.736 32.736 33.991 -1.255 RESID 138 (R): H 8.333 8.333 8.181 0.152 RESID 139 (C): C 127.458 127.458 175.715 -48.257 RESID 139 (C): CA 21.714 21.714 59.770 -38.056 RESID 139 (C): CB 29.858 29.858 27.101 2.757 RESID 140 (Y): N 130.460 130.460 125.726 4.734 RESID 140 (Y): HA 4.745 4.745 4.365 0.380 RESID 140 (Y): CA 19.257 19.257 58.660 -39.403 RESID 140 (Y): CB 37.385 37.385 36.990 0.395 RESID 140 (Y): H 9.104 9.104 8.520 0.584 RESID 141 (N): N 120.993 120.993 114.912 6.081 RESID 141 (N): HA 5.087 5.087 4.906 0.181 RESID 141 (N): CA 18.433 18.433 53.989 -35.556 RESID 141 (N): CB 40.457 40.457 40.984 -0.527 RESID 141 (N): H 9.876 9.876 7.677 2.199 RESID 142 (C): C 8.902 8.902 174.585 -165.683 RESID 142 (C): CA 20.879 20.879 58.110 -37.231 RESID 142 (C): CB 34.421 34.421 30.747 3.675 RESID 143 (G): N 113.706 113.706 110.689 3.017 RESID 143 (G): CA 46.119 46.119 44.966 1.153 RESID 143 (G): H 8.163 8.163 7.931 0.232 RESID 144 (G): N 113.433 113.433 107.440 5.993 RESID 144 (G): CA 43.976 43.976 43.492 0.484 RESID 144 (G): H 9.424 9.424 7.734 1.690 RESID 145 (L): N 119.128 119.128 118.799 0.329 RESID 145 (L): HA 4.573 4.573 4.433 0.140 RESID 145 (L): CA 17.535 17.535 56.112 -38.577 RESID 145 (L): CB 43.767 43.767 42.028 1.739 RESID 145 (L): H 8.344 8.344 8.205 0.139 RESID 146 (D): N 113.621 113.621 119.046 -5.425 RESID 146 (D): HA 4.430 4.430 4.372 0.058 RESID 146 (D): CA 17.034 17.034 55.275 -38.241 RESID 146 (D): CB 39.633 39.633 40.800 -1.167 RESID 146 (D): H 8.496 8.496 8.217 0.279 RESID 147 (H): N 111.576 111.576 112.357 -0.781 RESID 147 (H): HA 4.484 4.484 4.783 -0.299 RESID 147 (H): CA 18.276 18.276 54.645 -36.368 RESID 147 (H): CB 29.991 29.991 31.234 -1.243 RESID 147 (H): H 7.096 7.096 7.108 -0.012 RESID 148 (H): N 115.980 115.980 116.709 -0.729 RESID 148 (H): HA 4.815 4.815 4.707 0.108 RESID 148 (H): CA 13.372 13.372 53.870 -40.498 RESID 148 (H): CB 32.707 32.707 33.964 -1.257 RESID 148 (H): H 8.647 8.647 8.295 0.352 RESID 149 (A): N 124.605 124.605 124.654 -0.049 RESID 149 (A): HA 4.577 4.577 4.163 0.414 RESID 149 (A): CA 18.666 18.666 55.025 -36.358 RESID 149 (A): CB 18.465 18.465 19.059 -0.594 RESID 149 (A): H 9.235 9.235 8.896 0.339 RESID 150 (K): N 118.194 118.194 116.181 2.013 RESID 150 (K): HA 4.278 4.278 4.215 0.063 RESID 150 (K): CA 20.701 20.701 58.700 -37.999 RESID 150 (K): CB 31.750 31.750 31.753 -0.003 RESID 150 (K): H 9.124 9.124 8.323 0.801 RESID 151 (E): N 116.342 116.342 117.442 -1.100 RESID 151 (E): HA 4.524 4.524 4.422 0.102 RESID 151 (E): CA 17.290 17.290 55.621 -38.331 RESID 151 (E): CB 30.105 30.105 30.584 -0.479 RESID 151 (E): H 7.885 7.885 8.271 -0.386 RESID 152 (C): C 124.889 124.889 175.644 -50.755 RESID 152 (C): CA 24.859 24.859 60.745 -35.886 RESID 152 (C): CB 30.530 30.530 28.772 1.758 RESID 153 (K): N 127.339 127.339 122.322 5.017 RESID 153 (K): HA 4.372 4.372 4.544 -0.172 RESID 153 (K): CA 18.318 18.318 56.295 -37.977 RESID 153 (K): CB 32.582 32.582 31.830 0.752 RESID 153 (K): H 8.616 8.616 8.704 -0.088 RESID 154 (L): N 124.669 124.669 119.545 5.124 RESID 154 (L): HA 4.658 4.658 4.923 -0.265 RESID 154 (L): CA 15.583 15.583 51.621 -36.038 RESID 154 (L): CB 41.617 41.617 41.372 0.245 RESID 154 (L): H 8.346 8.346 7.501 0.845 RESID 155 (P): HA 4.679 4.679 4.664 0.015 RESID 155 (P): CA 23.589 23.589 61.384 -37.795 RESID 155 (P): CB 30.367 30.367 31.290 -0.923 RESID 156 (P): HA 4.578 4.578 4.521 0.057 RESID 156 (P): CA 25.872 25.872 62.997 -37.125 RESID 156 (P): CB 31.742 31.742 31.522 0.220 RESID 157 (Q): N 125.254 125.254 124.355 0.899 RESID 157 (Q): HA 4.671 4.671 4.688 -0.017 RESID 157 (Q): CA 14.236 14.236 53.115 -38.879 RESID 157 (Q): CB 29.793 29.793 28.115 1.678 RESID 157 (Q): H 9.106 9.106 8.394 0.712 RESID 158 (P): HA 4.444 4.444 4.455 -0.011 RESID 158 (P): CA 24.741 24.741 62.752 -38.011 RESID 158 (P): CB 32.040 32.040 32.000 0.040 RESID 159 (K): N 122.637 122.637 124.300 -1.663 RESID 159 (K): HA 4.024 4.024 4.327 -0.303 RESID 159 (K): CA 19.790 19.790 56.149 -36.359 RESID 159 (K): CB 33.241 33.241 32.102 1.139 RESID 159 (K): H 8.383 8.383 8.452 -0.069 RESID 160 (K): N 121.549 121.549 124.053 -2.504 RESID 160 (K): HA 4.504 4.504 4.264 0.240 RESID 160 (K): CA 16.197 16.197 55.703 -39.506 RESID 160 (K): CB 35.359 35.359 33.392 1.967 RESID 160 (K): H 8.116 8.116 8.247 -0.131 RESID 161 (C): C 128.764 128.764 176.304 -47.540 RESID 161 (C): CA 22.259 22.259 59.231 -36.972 RESID 161 (C): CB 29.707 29.707 27.683 2.024 RESID 162 (H): N 127.527 127.527 125.713 1.814 RESID 162 (H): HA 4.698 4.698 4.474 0.224 RESID 162 (H): CA 20.554 20.554 57.432 -36.878 RESID 162 (H): CB 31.866 31.866 28.718 3.148 RESID 162 (H): H 8.420 8.420 8.818 -0.398 RESID 163 (F): N 121.900 121.900 117.404 4.496 RESID 163 (F): HA 4.776 4.776 4.715 0.061 RESID 163 (F): CA 22.952 22.952 58.986 -36.034 RESID 163 (F): CB 40.608 40.608 41.775 -1.167 RESID 163 (F): H 9.692 9.692 7.534 2.158 RESID 164 (C): C 118.605 118.605 174.249 -55.644 RESID 164 (C): CA 21.016 21.016 57.449 -36.433 RESID 164 (C): CB 33.385 33.385 29.733 3.652 RESID 165 (Q): N 116.100 116.100 117.546 -1.446 RESID 165 (Q): HA 4.039 4.039 4.028 0.011 RESID 165 (Q): CA 20.209 20.209 56.950 -36.741 RESID 165 (Q): CB 25.647 25.647 26.075 -0.428 RESID 165 (Q): H 8.225 8.225 8.389 -0.164 RESID 166 (S): N 115.531 115.531 115.081 0.450 RESID 166 (S): HA 4.369 4.369 4.473 -0.104 RESID 166 (S): CA 20.875 20.875 58.337 -37.462 RESID 166 (S): CB 27.053 27.053 63.081 -36.028 RESID 166 (S): H 8.174 8.174 7.399 0.775 RESID 167 (I): N 119.139 119.139 124.762 -5.623 RESID 167 (I): HA 4.648 4.648 3.767 0.881 RESID 167 (I): CA 23.636 23.636 62.977 -39.341 RESID 167 (I): CB 38.855 38.855 37.894 0.961 RESID 167 (I): H 8.180 8.180 8.521 -0.341 RESID 168 (S): N 115.414 115.414 115.221 0.193 RESID 168 (S): HA 4.378 4.378 4.222 0.156 RESID 168 (S): CA 21.235 21.235 59.965 -38.730 RESID 168 (S): CB 26.564 26.564 63.329 -36.765 RESID 168 (S): H 8.578 8.578 8.092 0.486 RESID 169 (H): N 113.925 113.925 113.929 -0.004 RESID 169 (H): HA 4.662 4.662 4.777 -0.115 RESID 169 (H): CA 17.936 17.936 54.442 -36.506 RESID 169 (H): CB 30.037 30.037 30.907 -0.870 RESID 169 (H): H 6.895 6.895 7.303 -0.408 RESID 170 (M): N 116.287 116.287 116.128 0.159 RESID 170 (M): HA 4.628 4.628 4.811 -0.183 RESID 170 (M): CA 15.843 15.843 53.490 -37.647 RESID 170 (M): CB 35.509 35.509 36.456 -0.947 RESID 170 (M): H 8.205 8.205 8.326 -0.121 RESID 171 (V): N 121.390 121.390 124.675 -3.285 RESID 171 (V): HA 4.690 4.690 3.849 0.841 RESID 171 (V): CA 28.094 28.094 65.465 -37.371 RESID 171 (V): CB 32.225 32.225 32.077 0.148 RESID 171 (V): H 9.582 9.582 8.845 0.737 RESID 172 (A): N 125.175 125.175 121.965 3.210 RESID 172 (A): HA 4.192 4.192 4.221 -0.029 RESID 172 (A): CA 16.763 16.763 54.242 -37.479 RESID 172 (A): CB 18.619 18.619 18.277 0.342 RESID 172 (A): H 9.104 9.104 8.361 0.743 RESID 173 (S): N 110.752 110.752 110.288 0.464 RESID 173 (S): HA 4.678 4.678 4.539 0.139 RESID 173 (S): CA 18.224 18.224 57.133 -38.909 RESID 173 (S): CB 25.940 25.940 64.319 -38.379 RESID 173 (S): H 8.036 8.036 8.022 0.014 RESID 174 (C): C 125.853 125.853 174.469 -48.616 RESID 174 (C): CA 19.867 19.867 57.710 -37.843 RESID 174 (C): CB 31.223 31.223 27.478 3.745 RESID 175 (P): HA 4.410 4.410 4.254 0.156 RESID 175 (P): CA 26.044 26.044 64.472 -38.428 RESID 175 (P): CB 32.170 32.170 31.663 0.506 RESID 176 (L): N 121.682 121.682 119.330 2.352 RESID 176 (L): HA 4.293 4.293 4.168 0.125 RESID 176 (L): CA 18.579 18.579 57.107 -38.528 RESID 176 (L): CB 41.777 41.777 42.010 -0.233 RESID 176 (L): H 8.448 8.448 7.313 1.135 RESID 177 (K): N 121.630 121.630 119.202 2.428 RESID 177 (K): HA 3.292 3.292 3.831 -0.539 RESID 177 (K): CA 19.459 19.459 58.718 -39.259 RESID 177 (K): CB 32.203 32.203 30.544 1.659 RESID 177 (K): H 7.434 7.434 7.533 -0.099 RESID 178 (A): N 121.311 121.311 122.541 -1.230 RESID 178 (A): HA 4.151 4.151 4.089 0.062 RESID 178 (A): CA 15.328 15.328 54.379 -39.051 RESID 178 (A): CB 18.722 18.722 18.377 0.345 RESID 178 (A): H 7.454 7.454 8.088 -0.634 RESID 179 (Q): N 117.386 117.386 113.460 3.926 RESID 179 (Q): HA 4.260 4.260 4.539 -0.279 RESID 179 (Q): CA 18.268 18.268 55.557 -37.289 RESID 179 (Q): CB 29.347 29.347 29.202 0.145 RESID 179 (Q): H 7.724 7.724 7.915 -0.191 RESID 180 (Q): N 119.845 119.845 117.854 1.991 RESID 180 (Q): HA 4.336 4.336 4.704 -0.368 RESID 180 (Q): CA 18.105 18.105 55.849 -37.744 RESID 180 (Q): CB 29.695 29.695 31.034 -1.339 RESID 180 (Q): H 7.990 7.990 7.842 0.148 RESID 181 (G): N 109.618 109.618 107.952 1.666 RESID 181 (G): CA 44.760 44.760 45.583 -0.823 RESID 181 (G): H 8.140 8.140 8.049 0.091 RESID 182 (P): HA 4.447 4.447 4.415 0.032 RESID 182 (P): CA 25.548 25.548 63.731 -38.183 RESID 182 (P): CB 32.210 32.210 32.232 -0.022 RESID 183 (S): N 115.904 115.904 113.562 2.342 RESID 183 (S): HA 4.451 4.451 4.633 -0.182 RESID 183 (S): CA 20.426 20.426 57.325 -36.900 RESID 183 (S): CB 25.923 25.923 64.535 -38.612 RESID 183 (S): H 8.374 8.374 7.597 0.777 RESID 184 (A): N 126.051 126.051 122.278 3.773 RESID 184 (A): HA 4.342 4.342 4.655 -0.313 RESID 184 (A): CA 14.752 14.752 52.059 -37.307 RESID 184 (A): CB 19.335 19.335 20.234 -0.899 RESID 184 (A): H 8.264 8.264 8.103 0.161 RESID 185 (Q): N 119.425 119.425 118.803 0.622 RESID 185 (Q): HA 4.348 4.348 4.048 0.300 RESID 185 (Q): CA 17.991 17.991 56.482 -38.491 RESID 185 (Q): CB 29.672 29.672 27.913 1.759 RESID 185 (Q): H 8.239 8.239 8.680 -0.441 N HA C CA CB H RESID 126 (G): -1.450 ----- ----- -0.112 ----- -0.057 RESID 127 (K): 1.045 -0.233 ----- -37.212 -1.267 0.006 RESID 128 (S): 1.290 -0.394 ----- -36.987 -38.170 0.139 RESID 129 (M): 2.329 -0.208 ----- -37.220 -1.416 0.259 RESID 130 (Q): 2.225 -0.300 ----- -37.373 -1.454 -0.224 RESID 131 (K): 3.162 -0.459 ----- -38.298 -0.421 -0.208 RESID 132 (R): 3.434 -0.286 ----- -36.442 -0.430 0.736 RESID 133 (R): 2.733 -0.037 ----- -38.080 1.403 -0.107 RESID 134 (S): 1.241 0.075 ----- -38.793 -37.792 0.552 RESID 135 (K): 1.760 -0.145 ----- -37.191 -0.413 -0.236 RESID 136 (G): 2.307 ----- ----- -0.218 ----- 0.714 RESID 137 (D): 1.626 -0.132 ----- -38.469 -0.601 -0.274 RESID 138 (R): 0.811 0.374 ----- -37.944 -1.255 0.152 RESID 139 (C): ----- ----- -48.257 -38.056 2.757 ----- RESID 140 (Y): 4.734 0.380 ----- -39.403 0.395 0.584 RESID 141 (N): 6.081 0.181 ----- -35.556 -0.527 2.199 RESID 142 (C): ----- ----- -165.683 -37.231 3.675 ----- RESID 143 (G): 3.017 ----- ----- 1.153 ----- 0.232 RESID 144 (G): 5.993 ----- ----- 0.484 ----- 1.690 RESID 145 (L): 0.329 0.140 ----- -38.577 1.739 0.139 RESID 146 (D): -5.425 0.058 ----- -38.241 -1.167 0.279 RESID 147 (H): -0.781 -0.299 ----- -36.368 -1.243 -0.012 RESID 148 (H): -0.729 0.108 ----- -40.498 -1.257 0.352 RESID 149 (A): -0.049 0.414 ----- -36.358 -0.594 0.339 RESID 150 (K): 2.013 0.063 ----- -37.999 -0.003 0.801 RESID 151 (E): -1.100 0.102 ----- -38.331 -0.479 -0.386 RESID 152 (C): ----- ----- -50.755 -35.886 1.758 ----- RESID 153 (K): 5.017 -0.172 ----- -37.977 0.752 -0.088 RESID 154 (L): 5.124 -0.265 ----- -36.038 0.245 0.845 RESID 155 (P): ----- 0.015 ----- -37.795 -0.923 ----- RESID 156 (P): ----- 0.057 ----- -37.125 0.220 ----- RESID 157 (Q): 0.899 -0.017 ----- -38.879 1.678 0.712 RESID 158 (P): ----- -0.011 ----- -38.011 0.040 ----- RESID 159 (K): -1.663 -0.303 ----- -36.359 1.139 -0.069 RESID 160 (K): -2.504 0.240 ----- -39.506 1.967 -0.131 RESID 161 (C): ----- ----- -47.540 -36.972 2.024 ----- RESID 162 (H): 1.814 0.224 ----- -36.878 3.148 -0.398 RESID 163 (F): 4.496 0.061 ----- -36.034 -1.167 2.158 RESID 164 (C): ----- ----- -55.644 -36.433 3.652 ----- RESID 165 (Q): -1.446 0.011 ----- -36.741 -0.428 -0.164 RESID 166 (S): 0.450 -0.104 ----- -37.462 -36.028 0.775 RESID 167 (I): -5.623 0.881 ----- -39.341 0.961 -0.341 RESID 168 (S): 0.193 0.156 ----- -38.730 -36.765 0.486 RESID 169 (H): -0.004 -0.115 ----- -36.506 -0.870 -0.408 RESID 170 (M): 0.159 -0.183 ----- -37.647 -0.947 -0.121 RESID 171 (V): -3.285 0.841 ----- -37.371 0.148 0.737 RESID 172 (A): 3.210 -0.029 ----- -37.479 0.342 0.743 RESID 173 (S): 0.464 0.139 ----- -38.909 -38.379 0.014 RESID 174 (C): ----- ----- -48.616 -37.843 3.745 ----- RESID 175 (P): ----- 0.156 ----- -38.428 0.506 ----- RESID 176 (L): 2.352 0.125 ----- -38.528 -0.233 1.135 RESID 177 (K): 2.428 -0.539 ----- -39.259 1.659 -0.099 RESID 178 (A): -1.230 0.062 ----- -39.051 0.345 -0.634 RESID 179 (Q): 3.926 -0.279 ----- -37.289 0.145 -0.191 RESID 180 (Q): 1.991 -0.368 ----- -37.744 -1.339 0.148 RESID 181 (G): 1.666 ----- ----- -0.823 ----- 0.091 RESID 182 (P): ----- 0.032 ----- -38.183 -0.022 ----- RESID 183 (S): 2.342 -0.182 ----- -36.900 -38.612 0.777 RESID 184 (A): 3.773 -0.313 ----- -37.307 -0.899 0.161 RESID 185 (Q): 0.622 0.300 ----- -38.491 1.759 -0.441 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 49 Average Difference: -1.261 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 60 Average Difference: 0.011 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 81.727 ppm Count: 6 Average Difference: 69.416 +/- 47.253 ppm DATA CS_STAT_INFO CA RMS: 36.113 ppm Count: 60 Average Difference: 34.554 +/- 10.586 ppm DATA CS_STAT_INFO CB RMS: 12.509 ppm Count: 55 Average Difference: 3.798 +/- 12.028 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 49 Average Difference: -0.273 +/- 0.616 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.557 -0.275 RESID 126 (G): N 110.154 110.154 107.374 2.780 RESID 126 (G): CA 45.303 45.303 44.982 0.321 RESID 126 (G): H 8.386 8.386 8.285 0.101 RESID 127 (K): N 121.023 121.023 119.086 1.937 RESID 127 (K): HA 4.336 4.336 4.804 -0.468 RESID 127 (K): CA 18.291 18.291 55.816 -37.525 RESID 127 (K): CB 33.260 33.260 35.436 -2.176 RESID 127 (K): H 8.206 8.206 7.539 0.667 RESID 128 (S): N 116.873 116.873 116.530 0.343 RESID 128 (S): HA 4.444 4.444 4.794 -0.350 RESID 128 (S): CA 20.485 20.485 57.771 -37.286 RESID 128 (S): CB 25.927 25.927 64.741 -38.814 RESID 128 (S): H 8.355 8.355 8.579 -0.224 RESID 129 (M): N 122.532 122.532 121.124 1.408 RESID 129 (M): HA 4.484 4.484 4.841 -0.357 RESID 129 (M): CA 17.534 17.534 54.962 -37.428 RESID 129 (M): CB 32.804 32.804 34.527 -1.723 RESID 129 (M): H 8.418 8.418 8.260 0.158 RESID 130 (Q): N 121.620 121.620 120.254 1.366 RESID 130 (Q): HA 4.294 4.294 4.632 -0.338 RESID 130 (Q): CA 18.060 18.060 55.225 -37.165 RESID 130 (Q): CB 29.580 29.580 31.403 -1.823 RESID 130 (Q): H 8.289 8.289 8.329 -0.040 RESID 131 (K): N 123.143 123.143 118.735 4.408 RESID 131 (K): HA 4.280 4.280 4.465 -0.185 RESID 131 (K): CA 18.271 18.271 56.653 -38.382 RESID 131 (K): CB 33.091 33.091 33.942 -0.851 RESID 131 (K): H 8.353 8.353 8.322 0.031 RESID 132 (R): N 122.850 122.850 119.772 3.078 RESID 132 (R): HA 4.300 4.300 4.671 -0.371 RESID 132 (R): CA 18.221 18.221 55.015 -36.794 RESID 132 (R): CB 30.995 30.995 32.149 -1.154 RESID 132 (R): H 8.345 8.345 7.761 0.584 RESID 133 (R): N 123.180 123.180 120.258 2.922 RESID 133 (R): HA 4.309 4.309 4.374 -0.065 RESID 133 (R): CA 18.136 18.136 56.231 -38.095 RESID 133 (R): CB 30.974 30.974 30.635 0.339 RESID 133 (R): H 8.448 8.448 8.496 -0.048 RESID 134 (S): N 117.456 117.456 111.452 6.004 RESID 134 (S): HA 4.399 4.399 4.175 0.224 RESID 134 (S): CA 20.483 20.483 58.795 -38.312 RESID 134 (S): CB 25.962 25.962 62.603 -36.641 RESID 134 (S): H 8.374 8.374 8.705 -0.331 RESID 135 (K): N 123.370 123.370 119.354 4.016 RESID 135 (K): HA 4.234 4.234 4.425 -0.191 RESID 135 (K): CA 19.024 19.024 55.900 -36.876 RESID 135 (K): CB 32.780 32.780 34.050 -1.270 RESID 135 (K): H 8.217 8.217 7.564 0.653 RESID 136 (G): N 111.029 111.029 108.237 2.792 RESID 136 (G): CA 45.264 45.264 45.391 -0.127 RESID 136 (G): H 8.767 8.767 8.444 0.323 RESID 137 (D): N 120.870 120.870 116.577 4.293 RESID 137 (D): HA 4.570 4.570 4.694 -0.124 RESID 137 (D): CA 16.075 16.075 53.017 -36.942 RESID 137 (D): CB 41.218 41.218 42.407 -1.189 RESID 137 (D): H 8.086 8.086 7.962 0.124 RESID 138 (R): N 118.980 118.980 118.866 0.114 RESID 138 (R): HA 4.734 4.734 4.455 0.279 RESID 138 (R): CA 16.555 16.555 54.847 -38.292 RESID 138 (R): CB 32.736 32.736 33.808 -1.072 RESID 138 (R): H 8.333 8.333 8.040 0.293 RESID 139 (C): C 127.458 127.458 175.599 -48.141 RESID 139 (C): CA 21.714 21.714 59.719 -38.005 RESID 139 (C): CB 29.858 29.858 27.188 2.671 RESID 140 (Y): N 130.460 130.460 127.726 2.734 RESID 140 (Y): HA 4.745 4.745 4.353 0.392 RESID 140 (Y): CA 19.257 19.257 59.886 -40.629 RESID 140 (Y): CB 37.385 37.385 37.621 -0.236 RESID 140 (Y): H 9.104 9.104 9.046 0.058 RESID 141 (N): N 120.993 120.993 116.414 4.579 RESID 141 (N): HA 5.087 5.087 4.908 0.179 RESID 141 (N): CA 18.433 18.433 54.840 -36.407 RESID 141 (N): CB 40.457 40.457 40.632 -0.175 RESID 141 (N): H 9.876 9.876 7.958 1.918 RESID 142 (C): C 8.902 8.902 174.723 -165.821 RESID 142 (C): CA 20.879 20.879 58.079 -37.200 RESID 142 (C): CB 34.421 34.421 30.704 3.717 RESID 143 (G): N 113.706 113.706 110.144 3.562 RESID 143 (G): CA 46.119 46.119 44.734 1.385 RESID 143 (G): H 8.163 8.163 7.747 0.416 RESID 144 (G): N 113.433 113.433 108.118 5.315 RESID 144 (G): CA 43.976 43.976 43.672 0.304 RESID 144 (G): H 9.424 9.424 7.799 1.625 RESID 145 (L): N 119.128 119.128 116.144 2.984 RESID 145 (L): HA 4.573 4.573 4.536 0.037 RESID 145 (L): CA 17.535 17.535 55.505 -37.970 RESID 145 (L): CB 43.767 43.767 42.443 1.324 RESID 145 (L): H 8.344 8.344 8.221 0.123 RESID 146 (D): N 113.621 113.621 118.044 -4.423 RESID 146 (D): HA 4.430 4.430 4.502 -0.072 RESID 146 (D): CA 17.034 17.034 54.969 -37.935 RESID 146 (D): CB 39.633 39.633 41.050 -1.417 RESID 146 (D): H 8.496 8.496 8.138 0.358 RESID 147 (H): N 111.576 111.576 112.917 -1.341 RESID 147 (H): HA 4.484 4.484 4.639 -0.155 RESID 147 (H): CA 18.276 18.276 54.538 -36.262 RESID 147 (H): CB 29.991 29.991 31.164 -1.173 RESID 147 (H): H 7.096 7.096 7.294 -0.198 RESID 148 (H): N 115.980 115.980 116.109 -0.129 RESID 148 (H): HA 4.815 4.815 4.843 -0.028 RESID 148 (H): CA 13.372 13.372 53.793 -40.421 RESID 148 (H): CB 32.707 32.707 34.026 -1.319 RESID 148 (H): H 8.647 8.647 8.133 0.514 RESID 149 (A): N 124.605 124.605 124.344 0.261 RESID 149 (A): HA 4.577 4.577 4.197 0.380 RESID 149 (A): CA 18.666 18.666 54.755 -36.089 RESID 149 (A): CB 18.465 18.465 18.997 -0.532 RESID 149 (A): H 9.235 9.235 8.994 0.241 RESID 150 (K): N 118.194 118.194 115.725 2.469 RESID 150 (K): HA 4.278 4.278 4.232 0.046 RESID 150 (K): CA 20.701 20.701 57.907 -37.206 RESID 150 (K): CB 31.750 31.750 32.304 -0.554 RESID 150 (K): H 9.124 9.124 8.212 0.912 RESID 151 (E): N 116.342 116.342 117.724 -1.382 RESID 151 (E): HA 4.524 4.524 4.399 0.125 RESID 151 (E): CA 17.290 17.290 55.739 -38.450 RESID 151 (E): CB 30.105 30.105 30.841 -0.736 RESID 151 (E): H 7.885 7.885 8.231 -0.346 RESID 152 (C): C 124.889 124.889 175.414 -50.525 RESID 152 (C): CA 24.859 24.859 60.735 -35.876 RESID 152 (C): CB 30.530 30.530 28.699 1.831 RESID 153 (K): N 127.339 127.339 122.093 5.246 RESID 153 (K): HA 4.372 4.372 4.546 -0.174 RESID 153 (K): CA 18.318 18.318 56.258 -37.940 RESID 153 (K): CB 32.582 32.582 31.749 0.833 RESID 153 (K): H 8.616 8.616 8.709 -0.093 RESID 154 (L): N 124.669 124.669 119.462 5.207 RESID 154 (L): HA 4.658 4.658 4.933 -0.275 RESID 154 (L): CA 15.583 15.583 51.700 -36.117 RESID 154 (L): CB 41.617 41.617 41.674 -0.057 RESID 154 (L): H 8.346 8.346 7.502 0.844 RESID 155 (P): HA 4.679 4.679 4.677 0.002 RESID 155 (P): CA 23.589 23.589 61.372 -37.783 RESID 155 (P): CB 30.367 30.367 31.310 -0.943 RESID 156 (P): HA 4.578 4.578 4.555 0.023 RESID 156 (P): CA 25.872 25.872 62.825 -36.953 RESID 156 (P): CB 31.742 31.742 31.373 0.369 RESID 157 (Q): N 125.254 125.254 124.282 0.972 RESID 157 (Q): HA 4.671 4.671 4.456 0.215 RESID 157 (Q): CA 14.236 14.236 54.182 -39.946 RESID 157 (Q): CB 29.793 29.793 27.868 1.925 RESID 157 (Q): H 9.106 9.106 7.856 1.250 RESID 158 (P): HA 4.444 4.444 4.476 -0.032 RESID 158 (P): CA 24.741 24.741 62.734 -37.993 RESID 158 (P): CB 32.040 32.040 32.077 -0.037 RESID 159 (K): N 122.637 122.637 123.413 -0.776 RESID 159 (K): HA 4.024 4.024 4.150 -0.126 RESID 159 (K): CA 19.790 19.790 56.071 -36.281 RESID 159 (K): CB 33.241 33.241 31.273 1.968 RESID 159 (K): H 8.383 8.383 8.484 -0.101 RESID 160 (K): N 121.549 121.549 123.198 -1.649 RESID 160 (K): HA 4.504 4.504 4.092 0.412 RESID 160 (K): CA 16.197 16.197 56.182 -39.985 RESID 160 (K): CB 35.359 35.359 33.073 2.286 RESID 160 (K): H 8.116 8.116 7.914 0.202 RESID 161 (C): C 128.764 128.764 176.319 -47.555 RESID 161 (C): CA 22.259 22.259 59.755 -37.495 RESID 161 (C): CB 29.707 29.707 27.464 2.243 RESID 162 (H): N 127.527 127.527 126.842 0.685 RESID 162 (H): HA 4.698 4.698 4.421 0.277 RESID 162 (H): CA 20.554 20.554 57.227 -36.673 RESID 162 (H): CB 31.866 31.866 28.893 2.973 RESID 162 (H): H 8.420 8.420 8.831 -0.411 RESID 163 (F): N 121.900 121.900 116.287 5.613 RESID 163 (F): HA 4.776 4.776 4.777 -0.001 RESID 163 (F): CA 22.952 22.952 59.124 -36.172 RESID 163 (F): CB 40.608 40.608 42.296 -1.688 RESID 163 (F): H 9.692 9.692 7.559 2.133 RESID 164 (C): C 118.605 118.605 174.459 -55.854 RESID 164 (C): CA 21.016 21.016 57.224 -36.208 RESID 164 (C): CB 33.385 33.385 29.482 3.904 RESID 165 (Q): N 116.100 116.100 117.543 -1.443 RESID 165 (Q): HA 4.039 4.039 4.004 0.035 RESID 165 (Q): CA 20.209 20.209 56.987 -36.778 RESID 165 (Q): CB 25.647 25.647 26.076 -0.429 RESID 165 (Q): H 8.225 8.225 8.538 -0.313 RESID 166 (S): N 115.531 115.531 114.949 0.582 RESID 166 (S): HA 4.369 4.369 4.480 -0.111 RESID 166 (S): CA 20.875 20.875 58.248 -37.373 RESID 166 (S): CB 27.053 27.053 63.163 -36.110 RESID 166 (S): H 8.174 8.174 7.378 0.796 RESID 167 (I): N 119.139 119.139 123.996 -4.857 RESID 167 (I): HA 4.648 4.648 3.774 0.874 RESID 167 (I): CA 23.636 23.636 63.036 -39.400 RESID 167 (I): CB 38.855 38.855 37.819 1.036 RESID 167 (I): H 8.180 8.180 8.509 -0.329 RESID 168 (S): N 115.414 115.414 115.585 -0.171 RESID 168 (S): HA 4.378 4.378 4.212 0.166 RESID 168 (S): CA 21.235 21.235 59.731 -38.496 RESID 168 (S): CB 26.564 26.564 63.245 -36.681 RESID 168 (S): H 8.578 8.578 8.183 0.395 RESID 169 (H): N 113.925 113.925 115.366 -1.441 RESID 169 (H): HA 4.662 4.662 4.778 -0.116 RESID 169 (H): CA 17.936 17.936 54.365 -36.429 RESID 169 (H): CB 30.037 30.037 30.909 -0.872 RESID 169 (H): H 6.895 6.895 7.207 -0.312 RESID 170 (M): N 116.287 116.287 116.303 -0.016 RESID 170 (M): HA 4.628 4.628 4.801 -0.173 RESID 170 (M): CA 15.843 15.843 53.415 -37.572 RESID 170 (M): CB 35.509 35.509 36.243 -0.734 RESID 170 (M): H 8.205 8.205 8.354 -0.149 RESID 171 (V): N 121.390 121.390 124.673 -3.283 RESID 171 (V): HA 4.690 4.690 3.813 0.877 RESID 171 (V): CA 28.094 28.094 65.508 -37.414 RESID 171 (V): CB 32.225 32.225 32.041 0.183 RESID 171 (V): H 9.582 9.582 8.883 0.699 RESID 172 (A): N 125.175 125.175 121.924 3.251 RESID 172 (A): HA 4.192 4.192 4.219 -0.027 RESID 172 (A): CA 16.763 16.763 54.228 -37.465 RESID 172 (A): CB 18.619 18.619 18.309 0.309 RESID 172 (A): H 9.104 9.104 8.337 0.767 RESID 173 (S): N 110.752 110.752 110.319 0.433 RESID 173 (S): HA 4.678 4.678 4.549 0.129 RESID 173 (S): CA 18.224 18.224 57.077 -38.853 RESID 173 (S): CB 25.940 25.940 64.353 -38.413 RESID 173 (S): H 8.036 8.036 8.006 0.030 RESID 174 (C): C 125.853 125.853 174.493 -48.640 RESID 174 (C): CA 19.867 19.867 57.651 -37.783 RESID 174 (C): CB 31.223 31.223 27.387 3.836 RESID 175 (P): HA 4.410 4.410 4.279 0.131 RESID 175 (P): CA 26.044 26.044 64.446 -38.402 RESID 175 (P): CB 32.170 32.170 31.665 0.505 RESID 176 (L): N 121.682 121.682 119.198 2.484 RESID 176 (L): HA 4.293 4.293 4.220 0.073 RESID 176 (L): CA 18.579 18.579 56.927 -38.348 RESID 176 (L): CB 41.777 41.777 42.180 -0.403 RESID 176 (L): H 8.448 8.448 7.317 1.131 RESID 177 (K): N 121.630 121.630 118.806 2.824 RESID 177 (K): HA 3.292 3.292 3.965 -0.673 RESID 177 (K): CA 19.459 19.459 58.712 -39.254 RESID 177 (K): CB 32.203 32.203 30.309 1.894 RESID 177 (K): H 7.434 7.434 7.818 -0.384 RESID 178 (A): N 121.311 121.311 122.539 -1.228 RESID 178 (A): HA 4.151 4.151 4.101 0.050 RESID 178 (A): CA 15.328 15.328 54.399 -39.071 RESID 178 (A): CB 18.722 18.722 18.339 0.383 RESID 178 (A): H 7.454 7.454 8.236 -0.782 RESID 179 (Q): N 117.386 117.386 113.371 4.015 RESID 179 (Q): HA 4.260 4.260 4.542 -0.282 RESID 179 (Q): CA 18.268 18.268 55.612 -37.344 RESID 179 (Q): CB 29.347 29.347 28.983 0.364 RESID 179 (Q): H 7.724 7.724 7.952 -0.228 RESID 180 (Q): N 119.845 119.845 118.342 1.503 RESID 180 (Q): HA 4.336 4.336 4.687 -0.351 RESID 180 (Q): CA 18.105 18.105 56.201 -38.096 RESID 180 (Q): CB 29.695 29.695 31.318 -1.623 RESID 180 (Q): H 7.990 7.990 7.784 0.206 RESID 181 (G): N 109.618 109.618 107.914 1.704 RESID 181 (G): CA 44.760 44.760 45.456 -0.696 RESID 181 (G): H 8.140 8.140 7.938 0.202 RESID 182 (P): HA 4.447 4.447 4.440 0.007 RESID 182 (P): CA 25.548 25.548 63.608 -38.060 RESID 182 (P): CB 32.210 32.210 32.354 -0.144 RESID 183 (S): N 115.904 115.904 113.063 2.841 RESID 183 (S): HA 4.451 4.451 4.649 -0.198 RESID 183 (S): CA 20.426 20.426 57.774 -37.348 RESID 183 (S): CB 25.923 25.923 66.038 -40.115 RESID 183 (S): H 8.374 8.374 7.645 0.729 RESID 184 (A): N 126.051 126.051 121.321 4.730 RESID 184 (A): HA 4.342 4.342 4.543 -0.201 RESID 184 (A): CA 14.752 14.752 52.741 -37.989 RESID 184 (A): CB 19.335 19.335 19.591 -0.256 RESID 184 (A): H 8.264 8.264 8.266 -0.002 RESID 185 (Q): N 119.425 119.425 118.450 0.975 RESID 185 (Q): HA 4.348 4.348 4.040 0.308 RESID 185 (Q): CA 17.991 17.991 56.558 -38.567 RESID 185 (Q): CB 29.672 29.672 28.080 1.592 RESID 185 (Q): H 8.239 8.239 8.384 -0.145 N HA C CA CB H RESID 126 (G): 2.780 ----- ----- 0.321 ----- 0.101 RESID 127 (K): 1.937 -0.468 ----- -37.525 -2.176 0.667 RESID 128 (S): 0.343 -0.350 ----- -37.286 -38.814 -0.224 RESID 129 (M): 1.408 -0.357 ----- -37.428 -1.723 0.158 RESID 130 (Q): 1.366 -0.338 ----- -37.165 -1.823 -0.040 RESID 131 (K): 4.408 -0.185 ----- -38.382 -0.851 0.031 RESID 132 (R): 3.078 -0.371 ----- -36.794 -1.154 0.584 RESID 133 (R): 2.922 -0.065 ----- -38.095 0.339 -0.048 RESID 134 (S): 6.004 0.224 ----- -38.312 -36.641 -0.331 RESID 135 (K): 4.016 -0.191 ----- -36.876 -1.270 0.653 RESID 136 (G): 2.792 ----- ----- -0.127 ----- 0.323 RESID 137 (D): 4.293 -0.124 ----- -36.942 -1.189 0.124 RESID 138 (R): 0.114 0.279 ----- -38.292 -1.072 0.293 RESID 139 (C): ----- ----- -48.141 -38.005 2.671 ----- RESID 140 (Y): 2.734 0.392 ----- -40.629 -0.236 0.058 RESID 141 (N): 4.579 0.179 ----- -36.407 -0.175 1.918 RESID 142 (C): ----- ----- -165.821 -37.200 3.717 ----- RESID 143 (G): 3.562 ----- ----- 1.385 ----- 0.416 RESID 144 (G): 5.315 ----- ----- 0.304 ----- 1.625 RESID 145 (L): 2.984 0.037 ----- -37.970 1.324 0.123 RESID 146 (D): -4.423 -0.072 ----- -37.935 -1.417 0.358 RESID 147 (H): -1.341 -0.155 ----- -36.262 -1.173 -0.198 RESID 148 (H): -0.129 -0.028 ----- -40.421 -1.319 0.514 RESID 149 (A): 0.261 0.380 ----- -36.089 -0.532 0.241 RESID 150 (K): 2.469 0.046 ----- -37.206 -0.554 0.912 RESID 151 (E): -1.382 0.125 ----- -38.450 -0.736 -0.346 RESID 152 (C): ----- ----- -50.525 -35.876 1.831 ----- RESID 153 (K): 5.246 -0.174 ----- -37.940 0.833 -0.093 RESID 154 (L): 5.207 -0.275 ----- -36.117 -0.057 0.844 RESID 155 (P): ----- 0.002 ----- -37.783 -0.943 ----- RESID 156 (P): ----- 0.023 ----- -36.953 0.369 ----- RESID 157 (Q): 0.972 0.215 ----- -39.946 1.925 1.250 RESID 158 (P): ----- -0.032 ----- -37.993 -0.037 ----- RESID 159 (K): -0.776 -0.126 ----- -36.281 1.968 -0.101 RESID 160 (K): -1.649 0.412 ----- -39.985 2.286 0.202 RESID 161 (C): ----- ----- -47.555 -37.495 2.243 ----- RESID 162 (H): 0.685 0.277 ----- -36.673 2.973 -0.411 RESID 163 (F): 5.613 -0.001 ----- -36.172 -1.688 2.133 RESID 164 (C): ----- ----- -55.854 -36.208 3.904 ----- RESID 165 (Q): -1.443 0.035 ----- -36.778 -0.429 -0.313 RESID 166 (S): 0.582 -0.111 ----- -37.373 -36.110 0.796 RESID 167 (I): -4.857 0.874 ----- -39.400 1.036 -0.329 RESID 168 (S): -0.171 0.166 ----- -38.496 -36.681 0.395 RESID 169 (H): -1.441 -0.116 ----- -36.429 -0.872 -0.312 RESID 170 (M): -0.016 -0.173 ----- -37.572 -0.734 -0.149 RESID 171 (V): -3.283 0.877 ----- -37.414 0.183 0.699 RESID 172 (A): 3.251 -0.027 ----- -37.465 0.309 0.767 RESID 173 (S): 0.433 0.129 ----- -38.853 -38.413 0.030 RESID 174 (C): ----- ----- -48.640 -37.783 3.836 ----- RESID 175 (P): ----- 0.131 ----- -38.402 0.505 ----- RESID 176 (L): 2.484 0.073 ----- -38.348 -0.403 1.131 RESID 177 (K): 2.824 -0.673 ----- -39.254 1.894 -0.384 RESID 178 (A): -1.228 0.050 ----- -39.071 0.383 -0.782 RESID 179 (Q): 4.015 -0.282 ----- -37.344 0.364 -0.228 RESID 180 (Q): 1.503 -0.351 ----- -38.096 -1.623 0.206 RESID 181 (G): 1.704 ----- ----- -0.696 ----- 0.202 RESID 182 (P): ----- 0.007 ----- -38.060 -0.144 ----- RESID 183 (S): 2.841 -0.198 ----- -37.348 -40.115 0.729 RESID 184 (A): 4.730 -0.201 ----- -37.989 -0.256 -0.002 RESID 185 (Q): 0.975 0.308 ----- -38.567 1.592 -0.145 DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 49 Average Difference: -1.598 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 60 Average Difference: -0.006 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 81.766 ppm Count: 6 Average Difference: 69.423 +/- 47.322 ppm DATA CS_STAT_INFO CA RMS: 36.139 ppm Count: 60 Average Difference: 34.566 +/- 10.637 ppm DATA CS_STAT_INFO CB RMS: 12.582 ppm Count: 55 Average Difference: 3.907 +/- 12.070 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 49 Average Difference: -0.287 +/- 0.604 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.688 -0.406 RESID 126 (G): N 110.154 110.154 108.452 1.702 RESID 126 (G): CA 45.303 45.303 44.778 0.525 RESID 126 (G): H 8.386 8.386 7.640 0.746 RESID 127 (K): N 121.023 121.023 119.025 1.998 RESID 127 (K): HA 4.336 4.336 3.983 0.353 RESID 127 (K): CA 18.291 18.291 56.453 -38.162 RESID 127 (K): CB 33.260 33.260 32.682 0.578 RESID 127 (K): H 8.206 8.206 8.355 -0.149 RESID 128 (S): N 116.873 116.873 113.790 3.083 RESID 128 (S): HA 4.444 4.444 4.138 0.306 RESID 128 (S): CA 20.485 20.485 59.342 -38.857 RESID 128 (S): CB 25.927 25.927 63.341 -37.414 RESID 128 (S): H 8.355 8.355 8.627 -0.272 RESID 129 (M): N 122.532 122.532 117.866 4.666 RESID 129 (M): HA 4.484 4.484 4.672 -0.188 RESID 129 (M): CA 17.534 17.534 55.036 -37.502 RESID 129 (M): CB 32.804 32.804 34.424 -1.620 RESID 129 (M): H 8.418 8.418 8.385 0.033 RESID 130 (Q): N 121.620 121.620 118.143 3.477 RESID 130 (Q): HA 4.294 4.294 4.055 0.239 RESID 130 (Q): CA 18.060 18.060 57.150 -39.090 RESID 130 (Q): CB 29.580 29.580 28.632 0.948 RESID 130 (Q): H 8.289 8.289 8.554 -0.265 RESID 131 (K): N 123.143 123.143 117.823 5.320 RESID 131 (K): HA 4.280 4.280 4.581 -0.301 RESID 131 (K): CA 18.271 18.271 56.479 -38.208 RESID 131 (K): CB 33.091 33.091 33.493 -0.402 RESID 131 (K): H 8.353 8.353 8.417 -0.064 RESID 132 (R): N 122.850 122.850 121.246 1.604 RESID 132 (R): HA 4.300 4.300 4.288 0.012 RESID 132 (R): CA 18.221 18.221 57.734 -39.513 RESID 132 (R): CB 30.995 30.995 31.080 -0.085 RESID 132 (R): H 8.345 8.345 8.856 -0.511 RESID 133 (R): N 123.180 123.180 115.867 7.313 RESID 133 (R): HA 4.309 4.309 4.511 -0.202 RESID 133 (R): CA 18.136 18.136 56.105 -37.969 RESID 133 (R): CB 30.974 30.974 30.876 0.098 RESID 133 (R): H 8.448 8.448 7.974 0.474 RESID 134 (S): N 117.456 117.456 114.396 3.060 RESID 134 (S): HA 4.399 4.399 4.588 -0.189 RESID 134 (S): CA 20.483 20.483 57.332 -36.849 RESID 134 (S): CB 25.962 25.962 65.822 -39.860 RESID 134 (S): H 8.374 8.374 7.450 0.924 RESID 135 (K): N 123.370 123.370 121.997 1.373 RESID 135 (K): HA 4.234 4.234 4.450 -0.216 RESID 135 (K): CA 19.024 19.024 56.446 -37.422 RESID 135 (K): CB 32.780 32.780 33.741 -0.961 RESID 135 (K): H 8.217 8.217 8.768 -0.551 RESID 136 (G): N 111.029 111.029 109.444 1.585 RESID 136 (G): CA 45.264 45.264 45.630 -0.366 RESID 136 (G): H 8.767 8.767 8.387 0.380 RESID 137 (D): N 120.870 120.870 119.150 1.720 RESID 137 (D): HA 4.570 4.570 4.442 0.128 RESID 137 (D): CA 16.075 16.075 54.079 -38.004 RESID 137 (D): CB 41.218 41.218 41.854 -0.636 RESID 137 (D): H 8.086 8.086 8.053 0.033 RESID 138 (R): N 118.980 118.980 118.803 0.177 RESID 138 (R): HA 4.734 4.734 4.432 0.302 RESID 138 (R): CA 16.555 16.555 54.799 -38.244 RESID 138 (R): CB 32.736 32.736 33.926 -1.190 RESID 138 (R): H 8.333 8.333 8.391 -0.058 RESID 139 (C): C 127.458 127.458 176.315 -48.857 RESID 139 (C): CA 21.714 21.714 59.725 -38.011 RESID 139 (C): CB 29.858 29.858 27.247 2.611 RESID 140 (Y): N 130.460 130.460 126.325 4.135 RESID 140 (Y): HA 4.745 4.745 4.371 0.374 RESID 140 (Y): CA 19.257 19.257 58.288 -39.031 RESID 140 (Y): CB 37.385 37.385 36.864 0.521 RESID 140 (Y): H 9.104 9.104 8.696 0.408 RESID 141 (N): N 120.993 120.993 115.067 5.926 RESID 141 (N): HA 5.087 5.087 4.956 0.131 RESID 141 (N): CA 18.433 18.433 54.302 -35.869 RESID 141 (N): CB 40.457 40.457 41.094 -0.637 RESID 141 (N): H 9.876 9.876 7.748 2.128 RESID 142 (C): C 8.902 8.902 174.686 -165.784 RESID 142 (C): CA 20.879 20.879 58.087 -37.208 RESID 142 (C): CB 34.421 34.421 30.817 3.604 RESID 143 (G): N 113.706 113.706 110.746 2.960 RESID 143 (G): CA 46.119 46.119 44.851 1.268 RESID 143 (G): H 8.163 8.163 7.869 0.294 RESID 144 (G): N 113.433 113.433 107.431 6.002 RESID 144 (G): CA 43.976 43.976 43.563 0.413 RESID 144 (G): H 9.424 9.424 7.757 1.667 RESID 145 (L): N 119.128 119.128 117.522 1.606 RESID 145 (L): HA 4.573 4.573 4.518 0.055 RESID 145 (L): CA 17.535 17.535 55.856 -38.321 RESID 145 (L): CB 43.767 43.767 42.220 1.547 RESID 145 (L): H 8.344 8.344 8.172 0.172 RESID 146 (D): N 113.621 113.621 119.183 -5.562 RESID 146 (D): HA 4.430 4.430 4.401 0.029 RESID 146 (D): CA 17.034 17.034 55.006 -37.972 RESID 146 (D): CB 39.633 39.633 40.846 -1.213 RESID 146 (D): H 8.496 8.496 8.195 0.301 RESID 147 (H): N 111.576 111.576 112.951 -1.375 RESID 147 (H): HA 4.484 4.484 4.770 -0.286 RESID 147 (H): CA 18.276 18.276 54.740 -36.464 RESID 147 (H): CB 29.991 29.991 31.269 -1.278 RESID 147 (H): H 7.096 7.096 7.067 0.029 RESID 148 (H): N 115.980 115.980 116.574 -0.594 RESID 148 (H): HA 4.815 4.815 4.722 0.093 RESID 148 (H): CA 13.372 13.372 54.113 -40.741 RESID 148 (H): CB 32.707 32.707 33.936 -1.229 RESID 148 (H): H 8.647 8.647 8.113 0.534 RESID 149 (A): N 124.605 124.605 124.664 -0.059 RESID 149 (A): HA 4.577 4.577 4.151 0.426 RESID 149 (A): CA 18.666 18.666 55.059 -36.393 RESID 149 (A): CB 18.465 18.465 19.015 -0.550 RESID 149 (A): H 9.235 9.235 8.861 0.374 RESID 150 (K): N 118.194 118.194 116.100 2.094 RESID 150 (K): HA 4.278 4.278 4.207 0.071 RESID 150 (K): CA 20.701 20.701 58.671 -37.970 RESID 150 (K): CB 31.750 31.750 31.756 -0.007 RESID 150 (K): H 9.124 9.124 8.276 0.848 RESID 151 (E): N 116.342 116.342 117.434 -1.092 RESID 151 (E): HA 4.524 4.524 4.376 0.148 RESID 151 (E): CA 17.290 17.290 55.730 -38.440 RESID 151 (E): CB 30.105 30.105 30.735 -0.631 RESID 151 (E): H 7.885 7.885 8.200 -0.315 RESID 152 (C): C 124.889 124.889 175.437 -50.548 RESID 152 (C): CA 24.859 24.859 60.558 -35.699 RESID 152 (C): CB 30.530 30.530 28.686 1.844 RESID 153 (K): N 127.339 127.339 121.971 5.368 RESID 153 (K): HA 4.372 4.372 4.530 -0.158 RESID 153 (K): CA 18.318 18.318 56.293 -37.975 RESID 153 (K): CB 32.582 32.582 31.824 0.758 RESID 153 (K): H 8.616 8.616 8.689 -0.073 RESID 154 (L): N 124.669 124.669 119.382 5.287 RESID 154 (L): HA 4.658 4.658 4.926 -0.268 RESID 154 (L): CA 15.583 15.583 51.657 -36.075 RESID 154 (L): CB 41.617 41.617 41.523 0.094 RESID 154 (L): H 8.346 8.346 7.488 0.858 RESID 155 (P): HA 4.679 4.679 4.654 0.025 RESID 155 (P): CA 23.589 23.589 61.418 -37.829 RESID 155 (P): CB 30.367 30.367 31.242 -0.875 RESID 156 (P): HA 4.578 4.578 4.511 0.067 RESID 156 (P): CA 25.872 25.872 62.854 -36.982 RESID 156 (P): CB 31.742 31.742 31.227 0.514 RESID 157 (Q): N 125.254 125.254 124.201 1.053 RESID 157 (Q): HA 4.671 4.671 4.468 0.203 RESID 157 (Q): CA 14.236 14.236 53.995 -39.758 RESID 157 (Q): CB 29.793 29.793 27.912 1.881 RESID 157 (Q): H 9.106 9.106 8.167 0.939 RESID 158 (P): HA 4.444 4.444 4.455 -0.011 RESID 158 (P): CA 24.741 24.741 62.810 -38.069 RESID 158 (P): CB 32.040 32.040 31.975 0.065 RESID 159 (K): N 122.637 122.637 123.793 -1.156 RESID 159 (K): HA 4.024 4.024 4.286 -0.262 RESID 159 (K): CA 19.790 19.790 55.998 -36.209 RESID 159 (K): CB 33.241 33.241 32.006 1.235 RESID 159 (K): H 8.383 8.383 8.399 -0.016 RESID 160 (K): N 121.549 121.549 123.943 -2.394 RESID 160 (K): HA 4.504 4.504 4.215 0.289 RESID 160 (K): CA 16.197 16.197 55.737 -39.540 RESID 160 (K): CB 35.359 35.359 33.261 2.098 RESID 160 (K): H 8.116 8.116 8.243 -0.127 RESID 161 (C): C 128.764 128.764 176.508 -47.744 RESID 161 (C): CA 22.259 22.259 59.803 -37.544 RESID 161 (C): CB 29.707 29.707 27.457 2.250 RESID 162 (H): N 127.527 127.527 126.618 0.909 RESID 162 (H): HA 4.698 4.698 4.478 0.220 RESID 162 (H): CA 20.554 20.554 57.488 -36.934 RESID 162 (H): CB 31.866 31.866 29.059 2.807 RESID 162 (H): H 8.420 8.420 8.941 -0.521 RESID 163 (F): N 121.900 121.900 117.124 4.776 RESID 163 (F): HA 4.776 4.776 4.778 -0.002 RESID 163 (F): CA 22.952 22.952 58.976 -36.024 RESID 163 (F): CB 40.608 40.608 41.870 -1.262 RESID 163 (F): H 9.692 9.692 7.647 2.045 RESID 164 (C): C 118.605 118.605 174.929 -56.324 RESID 164 (C): CA 21.016 21.016 57.532 -36.516 RESID 164 (C): CB 33.385 33.385 29.555 3.830 RESID 165 (Q): N 116.100 116.100 117.365 -1.265 RESID 165 (Q): HA 4.039 4.039 4.047 -0.008 RESID 165 (Q): CA 20.209 20.209 57.076 -36.867 RESID 165 (Q): CB 25.647 25.647 25.891 -0.244 RESID 165 (Q): H 8.225 8.225 8.562 -0.337 RESID 166 (S): N 115.531 115.531 114.903 0.628 RESID 166 (S): HA 4.369 4.369 4.489 -0.120 RESID 166 (S): CA 20.875 20.875 58.185 -37.310 RESID 166 (S): CB 27.053 27.053 63.227 -36.174 RESID 166 (S): H 8.174 8.174 7.382 0.792 RESID 167 (I): N 119.139 119.139 124.433 -5.294 RESID 167 (I): HA 4.648 4.648 3.788 0.860 RESID 167 (I): CA 23.636 23.636 63.136 -39.500 RESID 167 (I): CB 38.855 38.855 37.854 1.001 RESID 167 (I): H 8.180 8.180 8.575 -0.395 RESID 168 (S): N 115.414 115.414 115.522 -0.108 RESID 168 (S): HA 4.378 4.378 4.206 0.172 RESID 168 (S): CA 21.235 21.235 59.714 -38.479 RESID 168 (S): CB 26.564 26.564 63.212 -36.648 RESID 168 (S): H 8.578 8.578 8.232 0.346 RESID 169 (H): N 113.925 113.925 115.516 -1.591 RESID 169 (H): HA 4.662 4.662 4.760 -0.098 RESID 169 (H): CA 17.936 17.936 54.383 -36.447 RESID 169 (H): CB 30.037 30.037 30.907 -0.870 RESID 169 (H): H 6.895 6.895 7.131 -0.236 RESID 170 (M): N 116.287 116.287 116.254 0.033 RESID 170 (M): HA 4.628 4.628 4.767 -0.139 RESID 170 (M): CA 15.843 15.843 53.470 -37.627 RESID 170 (M): CB 35.509 35.509 36.557 -1.048 RESID 170 (M): H 8.205 8.205 8.342 -0.137 RESID 171 (V): N 121.390 121.390 124.905 -3.515 RESID 171 (V): HA 4.690 4.690 3.829 0.861 RESID 171 (V): CA 28.094 28.094 65.241 -37.147 RESID 171 (V): CB 32.225 32.225 31.529 0.695 RESID 171 (V): H 9.582 9.582 8.875 0.707 RESID 172 (A): N 125.175 125.175 121.123 4.052 RESID 172 (A): HA 4.192 4.192 4.235 -0.043 RESID 172 (A): CA 16.763 16.763 54.275 -37.512 RESID 172 (A): CB 18.619 18.619 18.457 0.162 RESID 172 (A): H 9.104 9.104 8.208 0.896 RESID 173 (S): N 110.752 110.752 111.065 -0.313 RESID 173 (S): HA 4.678 4.678 4.483 0.195 RESID 173 (S): CA 18.224 18.224 57.691 -39.467 RESID 173 (S): CB 25.940 25.940 64.586 -38.646 RESID 173 (S): H 8.036 8.036 7.982 0.054 RESID 174 (C): C 125.853 125.853 174.469 -48.616 RESID 174 (C): CA 19.867 19.867 58.385 -38.518 RESID 174 (C): CB 31.223 31.223 27.434 3.789 RESID 175 (P): HA 4.410 4.410 4.253 0.157 RESID 175 (P): CA 26.044 26.044 64.583 -38.539 RESID 175 (P): CB 32.170 32.170 31.639 0.531 RESID 176 (L): N 121.682 121.682 119.427 2.255 RESID 176 (L): HA 4.293 4.293 4.199 0.094 RESID 176 (L): CA 18.579 18.579 57.080 -38.501 RESID 176 (L): CB 41.777 41.777 42.052 -0.275 RESID 176 (L): H 8.448 8.448 7.372 1.076 RESID 177 (K): N 121.630 121.630 118.856 2.774 RESID 177 (K): HA 3.292 3.292 3.949 -0.657 RESID 177 (K): CA 19.459 19.459 58.640 -39.181 RESID 177 (K): CB 32.203 32.203 30.382 1.821 RESID 177 (K): H 7.434 7.434 7.819 -0.385 RESID 178 (A): N 121.311 121.311 122.157 -0.846 RESID 178 (A): HA 4.151 4.151 4.076 0.075 RESID 178 (A): CA 15.328 15.328 54.457 -39.129 RESID 178 (A): CB 18.722 18.722 18.372 0.350 RESID 178 (A): H 7.454 7.454 7.960 -0.506 RESID 179 (Q): N 117.386 117.386 113.943 3.443 RESID 179 (Q): HA 4.260 4.260 4.471 -0.211 RESID 179 (Q): CA 18.268 18.268 55.906 -37.638 RESID 179 (Q): CB 29.347 29.347 29.146 0.201 RESID 179 (Q): H 7.724 7.724 8.084 -0.360 RESID 180 (Q): N 119.845 119.845 119.121 0.724 RESID 180 (Q): HA 4.336 4.336 4.605 -0.269 RESID 180 (Q): CA 18.105 18.105 56.142 -38.037 RESID 180 (Q): CB 29.695 29.695 30.879 -1.184 RESID 180 (Q): H 7.990 7.990 7.901 0.089 RESID 181 (G): N 109.618 109.618 108.152 1.466 RESID 181 (G): CA 44.760 44.760 45.182 -0.422 RESID 181 (G): H 8.140 8.140 7.898 0.242 RESID 182 (P): HA 4.447 4.447 4.278 0.169 RESID 182 (P): CA 25.548 25.548 63.782 -38.234 RESID 182 (P): CB 32.210 32.210 32.447 -0.237 RESID 183 (S): N 115.904 115.904 110.022 5.882 RESID 183 (S): HA 4.451 4.451 4.456 -0.005 RESID 183 (S): CA 20.426 20.426 56.933 -36.507 RESID 183 (S): CB 25.923 25.923 64.878 -38.955 RESID 183 (S): H 8.374 8.374 7.458 0.916 RESID 184 (A): N 126.051 126.051 123.782 2.269 RESID 184 (A): HA 4.342 4.342 4.721 -0.379 RESID 184 (A): CA 14.752 14.752 52.233 -37.481 RESID 184 (A): CB 19.335 19.335 19.893 -0.558 RESID 184 (A): H 8.264 8.264 8.442 -0.178 RESID 185 (Q): N 119.425 119.425 118.996 0.429 RESID 185 (Q): HA 4.348 4.348 4.677 -0.329 RESID 185 (Q): CA 17.991 17.991 55.396 -37.405 RESID 185 (Q): CB 29.672 29.672 32.117 -2.445 RESID 185 (Q): H 8.239 8.239 7.835 0.404 N HA C CA CB H RESID 126 (G): 1.702 ----- ----- 0.525 ----- 0.746 RESID 127 (K): 1.998 0.353 ----- -38.162 0.578 -0.149 RESID 128 (S): 3.083 0.306 ----- -38.857 -37.414 -0.272 RESID 129 (M): 4.666 -0.188 ----- -37.502 -1.620 0.033 RESID 130 (Q): 3.477 0.239 ----- -39.090 0.948 -0.265 RESID 131 (K): 5.320 -0.301 ----- -38.208 -0.402 -0.064 RESID 132 (R): 1.604 0.012 ----- -39.513 -0.085 -0.511 RESID 133 (R): 7.313 -0.202 ----- -37.969 0.098 0.474 RESID 134 (S): 3.060 -0.189 ----- -36.849 -39.860 0.924 RESID 135 (K): 1.373 -0.216 ----- -37.422 -0.961 -0.551 RESID 136 (G): 1.585 ----- ----- -0.366 ----- 0.380 RESID 137 (D): 1.720 0.128 ----- -38.004 -0.636 0.033 RESID 138 (R): 0.177 0.302 ----- -38.244 -1.190 -0.058 RESID 139 (C): ----- ----- -48.857 -38.011 2.611 ----- RESID 140 (Y): 4.135 0.374 ----- -39.031 0.521 0.408 RESID 141 (N): 5.926 0.131 ----- -35.869 -0.637 2.128 RESID 142 (C): ----- ----- -165.784 -37.208 3.604 ----- RESID 143 (G): 2.960 ----- ----- 1.268 ----- 0.294 RESID 144 (G): 6.002 ----- ----- 0.413 ----- 1.667 RESID 145 (L): 1.606 0.055 ----- -38.321 1.547 0.172 RESID 146 (D): -5.562 0.029 ----- -37.972 -1.213 0.301 RESID 147 (H): -1.375 -0.286 ----- -36.464 -1.278 0.029 RESID 148 (H): -0.594 0.093 ----- -40.741 -1.229 0.534 RESID 149 (A): -0.059 0.426 ----- -36.393 -0.550 0.374 RESID 150 (K): 2.094 0.071 ----- -37.970 -0.007 0.848 RESID 151 (E): -1.092 0.148 ----- -38.440 -0.631 -0.315 RESID 152 (C): ----- ----- -50.548 -35.699 1.844 ----- RESID 153 (K): 5.368 -0.158 ----- -37.975 0.758 -0.073 RESID 154 (L): 5.287 -0.268 ----- -36.075 0.094 0.858 RESID 155 (P): ----- 0.025 ----- -37.829 -0.875 ----- RESID 156 (P): ----- 0.067 ----- -36.982 0.514 ----- RESID 157 (Q): 1.053 0.203 ----- -39.758 1.881 0.939 RESID 158 (P): ----- -0.011 ----- -38.069 0.065 ----- RESID 159 (K): -1.156 -0.262 ----- -36.209 1.235 -0.016 RESID 160 (K): -2.394 0.289 ----- -39.540 2.098 -0.127 RESID 161 (C): ----- ----- -47.744 -37.544 2.250 ----- RESID 162 (H): 0.909 0.220 ----- -36.934 2.807 -0.521 RESID 163 (F): 4.776 -0.002 ----- -36.024 -1.262 2.045 RESID 164 (C): ----- ----- -56.324 -36.516 3.830 ----- RESID 165 (Q): -1.265 -0.008 ----- -36.867 -0.244 -0.337 RESID 166 (S): 0.628 -0.120 ----- -37.310 -36.174 0.792 RESID 167 (I): -5.294 0.860 ----- -39.500 1.001 -0.395 RESID 168 (S): -0.108 0.172 ----- -38.479 -36.648 0.346 RESID 169 (H): -1.591 -0.098 ----- -36.447 -0.870 -0.236 RESID 170 (M): 0.033 -0.139 ----- -37.627 -1.048 -0.137 RESID 171 (V): -3.515 0.861 ----- -37.147 0.695 0.707 RESID 172 (A): 4.052 -0.043 ----- -37.512 0.162 0.896 RESID 173 (S): -0.313 0.195 ----- -39.467 -38.646 0.054 RESID 174 (C): ----- ----- -48.616 -38.518 3.789 ----- RESID 175 (P): ----- 0.157 ----- -38.539 0.531 ----- RESID 176 (L): 2.255 0.094 ----- -38.501 -0.275 1.076 RESID 177 (K): 2.774 -0.657 ----- -39.181 1.821 -0.385 RESID 178 (A): -0.846 0.075 ----- -39.129 0.350 -0.506 RESID 179 (Q): 3.443 -0.211 ----- -37.638 0.201 -0.360 RESID 180 (Q): 0.724 -0.269 ----- -38.037 -1.184 0.089 RESID 181 (G): 1.466 ----- ----- -0.422 ----- 0.242 RESID 182 (P): ----- 0.169 ----- -38.234 -0.237 ----- RESID 183 (S): 5.882 -0.005 ----- -36.507 -38.955 0.916 RESID 184 (A): 2.269 -0.379 ----- -37.481 -0.558 -0.178 RESID 185 (Q): 0.429 -0.329 ----- -37.405 -2.445 0.404 DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 49 Average Difference: -1.551 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 60 Average Difference: -0.036 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 81.896 ppm Count: 6 Average Difference: 69.645 +/- 47.199 ppm DATA CS_STAT_INFO CA RMS: 36.240 ppm Count: 60 Average Difference: 34.658 +/- 10.679 ppm DATA CS_STAT_INFO CB RMS: 12.620 ppm Count: 55 Average Difference: 3.842 +/- 12.132 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 49 Average Difference: -0.270 +/- 0.631 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.575 -0.293 RESID 126 (G): N 110.154 110.154 108.246 1.908 RESID 126 (G): CA 45.303 45.303 45.023 0.280 RESID 126 (G): H 8.386 8.386 7.659 0.727 RESID 127 (K): N 121.023 121.023 119.084 1.939 RESID 127 (K): HA 4.336 4.336 4.639 -0.303 RESID 127 (K): CA 18.291 18.291 55.288 -36.997 RESID 127 (K): CB 33.260 33.260 35.124 -1.864 RESID 127 (K): H 8.206 8.206 8.297 -0.091 RESID 128 (S): N 116.873 116.873 114.047 2.826 RESID 128 (S): HA 4.444 4.444 4.128 0.316 RESID 128 (S): CA 20.485 20.485 57.804 -37.319 RESID 128 (S): CB 25.927 25.927 63.759 -37.832 RESID 128 (S): H 8.355 8.355 8.579 -0.224 RESID 129 (M): N 122.532 122.532 122.160 0.372 RESID 129 (M): HA 4.484 4.484 4.277 0.207 RESID 129 (M): CA 17.534 17.534 56.902 -39.368 RESID 129 (M): CB 32.804 32.804 32.732 0.072 RESID 129 (M): H 8.418 8.418 8.340 0.078 RESID 130 (Q): N 121.620 121.620 123.367 -1.747 RESID 130 (Q): HA 4.294 4.294 4.138 0.156 RESID 130 (Q): CA 18.060 18.060 56.936 -38.876 RESID 130 (Q): CB 29.580 29.580 28.908 0.672 RESID 130 (Q): H 8.289 8.289 8.641 -0.352 RESID 131 (K): N 123.143 123.143 117.398 5.745 RESID 131 (K): HA 4.280 4.280 4.240 0.040 RESID 131 (K): CA 18.271 18.271 56.283 -38.012 RESID 131 (K): CB 33.091 33.091 31.551 1.540 RESID 131 (K): H 8.353 8.353 8.190 0.163 RESID 132 (R): N 122.850 122.850 120.031 2.819 RESID 132 (R): HA 4.300 4.300 4.138 0.162 RESID 132 (R): CA 18.221 18.221 57.198 -38.977 RESID 132 (R): CB 30.995 30.995 30.743 0.252 RESID 132 (R): H 8.345 8.345 7.375 0.970 RESID 133 (R): N 123.180 123.180 118.342 4.838 RESID 133 (R): HA 4.309 4.309 4.594 -0.285 RESID 133 (R): CA 18.136 18.136 56.361 -38.225 RESID 133 (R): CB 30.974 30.974 31.171 -0.197 RESID 133 (R): H 8.448 8.448 8.635 -0.187 RESID 134 (S): N 117.456 117.456 112.513 4.943 RESID 134 (S): HA 4.399 4.399 4.714 -0.315 RESID 134 (S): CA 20.483 20.483 57.547 -37.064 RESID 134 (S): CB 25.962 25.962 64.281 -38.319 RESID 134 (S): H 8.374 8.374 7.843 0.531 RESID 135 (K): N 123.370 123.370 123.268 0.102 RESID 135 (K): HA 4.234 4.234 4.470 -0.236 RESID 135 (K): CA 19.024 19.024 56.508 -37.484 RESID 135 (K): CB 32.780 32.780 33.528 -0.748 RESID 135 (K): H 8.217 8.217 7.871 0.346 RESID 136 (G): N 111.029 111.029 112.509 -1.480 RESID 136 (G): CA 45.264 45.264 45.117 0.146 RESID 136 (G): H 8.767 8.767 8.641 0.126 RESID 137 (D): N 120.870 120.870 117.899 2.971 RESID 137 (D): HA 4.570 4.570 4.864 -0.294 RESID 137 (D): CA 16.075 16.075 52.984 -36.909 RESID 137 (D): CB 41.218 41.218 42.330 -1.112 RESID 137 (D): H 8.086 8.086 7.881 0.205 RESID 138 (R): N 118.980 118.980 118.731 0.249 RESID 138 (R): HA 4.734 4.734 4.510 0.224 RESID 138 (R): CA 16.555 16.555 54.883 -38.328 RESID 138 (R): CB 32.736 32.736 33.375 -0.639 RESID 138 (R): H 8.333 8.333 8.144 0.189 RESID 139 (C): C 127.458 127.458 175.883 -48.425 RESID 139 (C): CA 21.714 21.714 59.465 -37.751 RESID 139 (C): CB 29.858 29.858 27.003 2.855 RESID 140 (Y): N 130.460 130.460 127.665 2.795 RESID 140 (Y): HA 4.745 4.745 4.362 0.383 RESID 140 (Y): CA 19.257 19.257 59.524 -40.267 RESID 140 (Y): CB 37.385 37.385 37.446 -0.061 RESID 140 (Y): H 9.104 9.104 9.131 -0.027 RESID 141 (N): N 120.993 120.993 116.397 4.596 RESID 141 (N): HA 5.087 5.087 4.934 0.153 RESID 141 (N): CA 18.433 18.433 54.748 -36.315 RESID 141 (N): CB 40.457 40.457 40.633 -0.176 RESID 141 (N): H 9.876 9.876 8.017 1.859 RESID 142 (C): C 8.902 8.902 174.677 -165.775 RESID 142 (C): CA 20.879 20.879 58.081 -37.202 RESID 142 (C): CB 34.421 34.421 30.743 3.678 RESID 143 (G): N 113.706 113.706 110.058 3.648 RESID 143 (G): CA 46.119 46.119 44.749 1.370 RESID 143 (G): H 8.163 8.163 7.808 0.355 RESID 144 (G): N 113.433 113.433 108.407 5.026 RESID 144 (G): CA 43.976 43.976 43.720 0.256 RESID 144 (G): H 9.424 9.424 7.923 1.501 RESID 145 (L): N 119.128 119.128 117.792 1.336 RESID 145 (L): HA 4.573 4.573 4.525 0.048 RESID 145 (L): CA 17.535 17.535 55.959 -38.424 RESID 145 (L): CB 43.767 43.767 42.187 1.580 RESID 145 (L): H 8.344 8.344 8.166 0.178 RESID 146 (D): N 113.621 113.621 119.211 -5.590 RESID 146 (D): HA 4.430 4.430 4.400 0.030 RESID 146 (D): CA 17.034 17.034 55.223 -38.189 RESID 146 (D): CB 39.633 39.633 40.727 -1.094 RESID 146 (D): H 8.496 8.496 8.207 0.289 RESID 147 (H): N 111.576 111.576 112.131 -0.555 RESID 147 (H): HA 4.484 4.484 4.610 -0.126 RESID 147 (H): CA 18.276 18.276 54.522 -36.246 RESID 147 (H): CB 29.991 29.991 31.147 -1.156 RESID 147 (H): H 7.096 7.096 7.161 -0.065 RESID 148 (H): N 115.980 115.980 115.793 0.187 RESID 148 (H): HA 4.815 4.815 4.852 -0.037 RESID 148 (H): CA 13.372 13.372 54.137 -40.765 RESID 148 (H): CB 32.707 32.707 33.964 -1.257 RESID 148 (H): H 8.647 8.647 8.412 0.235 RESID 149 (A): N 124.605 124.605 124.667 -0.062 RESID 149 (A): HA 4.577 4.577 4.220 0.357 RESID 149 (A): CA 18.666 18.666 54.960 -36.294 RESID 149 (A): CB 18.465 18.465 19.113 -0.648 RESID 149 (A): H 9.235 9.235 9.028 0.207 RESID 150 (K): N 118.194 118.194 115.592 2.602 RESID 150 (K): HA 4.278 4.278 4.241 0.037 RESID 150 (K): CA 20.701 20.701 58.433 -37.732 RESID 150 (K): CB 31.750 31.750 31.653 0.097 RESID 150 (K): H 9.124 9.124 8.308 0.816 RESID 151 (E): N 116.342 116.342 116.928 -0.586 RESID 151 (E): HA 4.524 4.524 4.443 0.081 RESID 151 (E): CA 17.290 17.290 55.559 -38.269 RESID 151 (E): CB 30.105 30.105 31.181 -1.077 RESID 151 (E): H 7.885 7.885 8.283 -0.398 RESID 152 (C): C 124.889 124.889 175.226 -50.337 RESID 152 (C): CA 24.859 24.859 60.539 -35.680 RESID 152 (C): CB 30.530 30.530 28.766 1.764 RESID 153 (K): N 127.339 127.339 121.882 5.457 RESID 153 (K): HA 4.372 4.372 4.544 -0.172 RESID 153 (K): CA 18.318 18.318 56.222 -37.904 RESID 153 (K): CB 32.582 32.582 31.674 0.908 RESID 153 (K): H 8.616 8.616 8.671 -0.055 RESID 154 (L): N 124.669 124.669 119.449 5.220 RESID 154 (L): HA 4.658 4.658 4.926 -0.268 RESID 154 (L): CA 15.583 15.583 51.664 -36.081 RESID 154 (L): CB 41.617 41.617 41.655 -0.038 RESID 154 (L): H 8.346 8.346 7.488 0.858 RESID 155 (P): HA 4.679 4.679 4.657 0.022 RESID 155 (P): CA 23.589 23.589 61.303 -37.714 RESID 155 (P): CB 30.367 30.367 31.252 -0.885 RESID 156 (P): HA 4.578 4.578 4.458 0.120 RESID 156 (P): CA 25.872 25.872 62.956 -37.084 RESID 156 (P): CB 31.742 31.742 31.331 0.411 RESID 157 (Q): N 125.254 125.254 124.621 0.633 RESID 157 (Q): HA 4.671 4.671 4.499 0.172 RESID 157 (Q): CA 14.236 14.236 54.028 -39.791 RESID 157 (Q): CB 29.793 29.793 27.913 1.880 RESID 157 (Q): H 9.106 9.106 8.163 0.943 RESID 158 (P): HA 4.444 4.444 4.476 -0.032 RESID 158 (P): CA 24.741 24.741 62.758 -38.017 RESID 158 (P): CB 32.040 32.040 32.080 -0.040 RESID 159 (K): N 122.637 122.637 123.386 -0.749 RESID 159 (K): HA 4.024 4.024 4.189 -0.165 RESID 159 (K): CA 19.790 19.790 56.110 -36.320 RESID 159 (K): CB 33.241 33.241 31.593 1.648 RESID 159 (K): H 8.383 8.383 8.421 -0.038 RESID 160 (K): N 121.549 121.549 123.526 -1.977 RESID 160 (K): HA 4.504 4.504 4.188 0.316 RESID 160 (K): CA 16.197 16.197 55.867 -39.670 RESID 160 (K): CB 35.359 35.359 33.239 2.120 RESID 160 (K): H 8.116 8.116 8.058 0.058 RESID 161 (C): C 128.764 128.764 176.443 -47.679 RESID 161 (C): CA 22.259 22.259 59.693 -37.434 RESID 161 (C): CB 29.707 29.707 27.530 2.177 RESID 162 (H): N 127.527 127.527 126.976 0.551 RESID 162 (H): HA 4.698 4.698 4.435 0.263 RESID 162 (H): CA 20.554 20.554 57.139 -36.584 RESID 162 (H): CB 31.866 31.866 28.654 3.212 RESID 162 (H): H 8.420 8.420 8.857 -0.437 RESID 163 (F): N 121.900 121.900 117.700 4.200 RESID 163 (F): HA 4.776 4.776 4.633 0.143 RESID 163 (F): CA 22.952 22.952 59.316 -36.364 RESID 163 (F): CB 40.608 40.608 41.131 -0.523 RESID 163 (F): H 9.692 9.692 7.658 2.034 RESID 164 (C): C 118.605 118.605 174.305 -55.700 RESID 164 (C): CA 21.016 21.016 57.737 -36.721 RESID 164 (C): CB 33.385 33.385 29.784 3.601 RESID 165 (Q): N 116.100 116.100 117.574 -1.474 RESID 165 (Q): HA 4.039 4.039 4.020 0.019 RESID 165 (Q): CA 20.209 20.209 56.906 -36.697 RESID 165 (Q): CB 25.647 25.647 25.999 -0.352 RESID 165 (Q): H 8.225 8.225 8.424 -0.199 RESID 166 (S): N 115.531 115.531 115.115 0.416 RESID 166 (S): HA 4.369 4.369 4.462 -0.093 RESID 166 (S): CA 20.875 20.875 58.331 -37.456 RESID 166 (S): CB 27.053 27.053 63.058 -36.005 RESID 166 (S): H 8.174 8.174 7.385 0.789 RESID 167 (I): N 119.139 119.139 124.905 -5.766 RESID 167 (I): HA 4.648 4.648 3.730 0.918 RESID 167 (I): CA 23.636 23.636 63.050 -39.414 RESID 167 (I): CB 38.855 38.855 37.853 1.002 RESID 167 (I): H 8.180 8.180 8.500 -0.320 RESID 168 (S): N 115.414 115.414 115.207 0.207 RESID 168 (S): HA 4.378 4.378 4.217 0.161 RESID 168 (S): CA 21.235 21.235 59.972 -38.737 RESID 168 (S): CB 26.564 26.564 63.329 -36.765 RESID 168 (S): H 8.578 8.578 8.077 0.501 RESID 169 (H): N 113.925 113.925 113.873 0.052 RESID 169 (H): HA 4.662 4.662 4.774 -0.112 RESID 169 (H): CA 17.936 17.936 54.349 -36.413 RESID 169 (H): CB 30.037 30.037 30.957 -0.920 RESID 169 (H): H 6.895 6.895 7.316 -0.421 RESID 170 (M): N 116.287 116.287 116.307 -0.020 RESID 170 (M): HA 4.628 4.628 4.796 -0.168 RESID 170 (M): CA 15.843 15.843 53.404 -37.561 RESID 170 (M): CB 35.509 35.509 36.286 -0.777 RESID 170 (M): H 8.205 8.205 8.334 -0.129 RESID 171 (V): N 121.390 121.390 124.824 -3.434 RESID 171 (V): HA 4.690 4.690 3.812 0.878 RESID 171 (V): CA 28.094 28.094 65.513 -37.419 RESID 171 (V): CB 32.225 32.225 32.045 0.180 RESID 171 (V): H 9.582 9.582 8.861 0.721 RESID 172 (A): N 125.175 125.175 120.940 4.235 RESID 172 (A): HA 4.192 4.192 4.196 -0.004 RESID 172 (A): CA 16.763 16.763 54.315 -37.552 RESID 172 (A): CB 18.619 18.619 18.429 0.190 RESID 172 (A): H 9.104 9.104 8.174 0.930 RESID 173 (S): N 110.752 110.752 109.941 0.811 RESID 173 (S): HA 4.678 4.678 4.527 0.151 RESID 173 (S): CA 18.224 18.224 56.956 -38.732 RESID 173 (S): CB 25.940 25.940 64.526 -38.586 RESID 173 (S): H 8.036 8.036 7.897 0.139 RESID 174 (C): C 125.853 125.853 174.332 -48.479 RESID 174 (C): CA 19.867 19.867 57.986 -38.119 RESID 174 (C): CB 31.223 31.223 27.578 3.645 RESID 175 (P): HA 4.410 4.410 4.236 0.174 RESID 175 (P): CA 26.044 26.044 64.535 -38.491 RESID 175 (P): CB 32.170 32.170 31.596 0.574 RESID 176 (L): N 121.682 121.682 119.065 2.617 RESID 176 (L): HA 4.293 4.293 4.219 0.074 RESID 176 (L): CA 18.579 18.579 56.861 -38.282 RESID 176 (L): CB 41.777 41.777 42.174 -0.397 RESID 176 (L): H 8.448 8.448 7.302 1.146 RESID 177 (K): N 121.630 121.630 119.487 2.143 RESID 177 (K): HA 3.292 3.292 3.855 -0.563 RESID 177 (K): CA 19.459 19.459 58.745 -39.286 RESID 177 (K): CB 32.203 32.203 30.539 1.664 RESID 177 (K): H 7.434 7.434 7.515 -0.081 RESID 178 (A): N 121.311 121.311 122.698 -1.387 RESID 178 (A): HA 4.151 4.151 4.079 0.072 RESID 178 (A): CA 15.328 15.328 54.429 -39.101 RESID 178 (A): CB 18.722 18.722 18.407 0.315 RESID 178 (A): H 7.454 7.454 8.052 -0.598 RESID 179 (Q): N 117.386 117.386 113.217 4.169 RESID 179 (Q): HA 4.260 4.260 4.542 -0.282 RESID 179 (Q): CA 18.268 18.268 55.539 -37.271 RESID 179 (Q): CB 29.347 29.347 29.031 0.316 RESID 179 (Q): H 7.724 7.724 7.958 -0.234 RESID 180 (Q): N 119.845 119.845 118.064 1.781 RESID 180 (Q): HA 4.336 4.336 4.657 -0.321 RESID 180 (Q): CA 18.105 18.105 56.217 -38.112 RESID 180 (Q): CB 29.695 29.695 31.577 -1.882 RESID 180 (Q): H 7.990 7.990 7.963 0.027 RESID 181 (G): N 109.618 109.618 109.380 0.238 RESID 181 (G): CA 44.760 44.760 45.746 -0.987 RESID 181 (G): H 8.140 8.140 8.060 0.080 RESID 182 (P): HA 4.447 4.447 4.406 0.041 RESID 182 (P): CA 25.548 25.548 63.647 -38.099 RESID 182 (P): CB 32.210 32.210 32.370 -0.161 RESID 183 (S): N 115.904 115.904 112.394 3.510 RESID 183 (S): HA 4.451 4.451 4.488 -0.037 RESID 183 (S): CA 20.426 20.426 57.591 -37.165 RESID 183 (S): CB 25.923 25.923 64.814 -38.891 RESID 183 (S): H 8.374 8.374 7.410 0.964 RESID 184 (A): N 126.051 126.051 121.906 4.145 RESID 184 (A): HA 4.342 4.342 4.611 -0.269 RESID 184 (A): CA 14.752 14.752 52.252 -37.500 RESID 184 (A): CB 19.335 19.335 19.772 -0.437 RESID 184 (A): H 8.264 8.264 8.387 -0.123 RESID 185 (Q): N 119.425 119.425 118.231 1.194 RESID 185 (Q): HA 4.348 4.348 3.908 0.440 RESID 185 (Q): CA 17.991 17.991 56.668 -38.677 RESID 185 (Q): CB 29.672 29.672 27.015 2.657 RESID 185 (Q): H 8.239 8.239 7.891 0.348 N HA C CA CB H RESID 126 (G): 1.908 ----- ----- 0.280 ----- 0.727 RESID 127 (K): 1.939 -0.303 ----- -36.997 -1.864 -0.091 RESID 128 (S): 2.826 0.316 ----- -37.319 -37.832 -0.224 RESID 129 (M): 0.372 0.207 ----- -39.368 0.072 0.078 RESID 130 (Q): -1.747 0.156 ----- -38.876 0.672 -0.352 RESID 131 (K): 5.745 0.040 ----- -38.012 1.540 0.163 RESID 132 (R): 2.819 0.162 ----- -38.977 0.252 0.970 RESID 133 (R): 4.838 -0.285 ----- -38.225 -0.197 -0.187 RESID 134 (S): 4.943 -0.315 ----- -37.064 -38.319 0.531 RESID 135 (K): 0.102 -0.236 ----- -37.484 -0.748 0.346 RESID 136 (G): -1.480 ----- ----- 0.146 ----- 0.126 RESID 137 (D): 2.971 -0.294 ----- -36.909 -1.112 0.205 RESID 138 (R): 0.249 0.224 ----- -38.328 -0.639 0.189 RESID 139 (C): ----- ----- -48.425 -37.751 2.855 ----- RESID 140 (Y): 2.795 0.383 ----- -40.267 -0.061 -0.027 RESID 141 (N): 4.596 0.153 ----- -36.315 -0.176 1.859 RESID 142 (C): ----- ----- -165.775 -37.202 3.678 ----- RESID 143 (G): 3.648 ----- ----- 1.370 ----- 0.355 RESID 144 (G): 5.026 ----- ----- 0.256 ----- 1.501 RESID 145 (L): 1.336 0.048 ----- -38.424 1.580 0.178 RESID 146 (D): -5.590 0.030 ----- -38.189 -1.094 0.289 RESID 147 (H): -0.555 -0.126 ----- -36.246 -1.156 -0.065 RESID 148 (H): 0.187 -0.037 ----- -40.765 -1.257 0.235 RESID 149 (A): -0.062 0.357 ----- -36.294 -0.648 0.207 RESID 150 (K): 2.602 0.037 ----- -37.732 0.097 0.816 RESID 151 (E): -0.586 0.081 ----- -38.269 -1.077 -0.398 RESID 152 (C): ----- ----- -50.337 -35.680 1.764 ----- RESID 153 (K): 5.457 -0.172 ----- -37.904 0.908 -0.055 RESID 154 (L): 5.220 -0.268 ----- -36.081 -0.038 0.858 RESID 155 (P): ----- 0.022 ----- -37.714 -0.885 ----- RESID 156 (P): ----- 0.120 ----- -37.084 0.411 ----- RESID 157 (Q): 0.633 0.172 ----- -39.791 1.880 0.943 RESID 158 (P): ----- -0.032 ----- -38.017 -0.040 ----- RESID 159 (K): -0.749 -0.165 ----- -36.320 1.648 -0.038 RESID 160 (K): -1.977 0.316 ----- -39.670 2.120 0.058 RESID 161 (C): ----- ----- -47.679 -37.434 2.177 ----- RESID 162 (H): 0.551 0.263 ----- -36.584 3.212 -0.437 RESID 163 (F): 4.200 0.143 ----- -36.364 -0.523 2.034 RESID 164 (C): ----- ----- -55.700 -36.721 3.601 ----- RESID 165 (Q): -1.474 0.019 ----- -36.697 -0.352 -0.199 RESID 166 (S): 0.416 -0.093 ----- -37.456 -36.005 0.789 RESID 167 (I): -5.766 0.918 ----- -39.414 1.002 -0.320 RESID 168 (S): 0.207 0.161 ----- -38.737 -36.765 0.501 RESID 169 (H): 0.052 -0.112 ----- -36.413 -0.920 -0.421 RESID 170 (M): -0.020 -0.168 ----- -37.561 -0.777 -0.129 RESID 171 (V): -3.434 0.878 ----- -37.419 0.180 0.721 RESID 172 (A): 4.235 -0.004 ----- -37.552 0.190 0.930 RESID 173 (S): 0.811 0.151 ----- -38.732 -38.586 0.139 RESID 174 (C): ----- ----- -48.479 -38.119 3.645 ----- RESID 175 (P): ----- 0.174 ----- -38.491 0.574 ----- RESID 176 (L): 2.617 0.074 ----- -38.282 -0.397 1.146 RESID 177 (K): 2.143 -0.563 ----- -39.286 1.664 -0.081 RESID 178 (A): -1.387 0.072 ----- -39.101 0.315 -0.598 RESID 179 (Q): 4.169 -0.282 ----- -37.271 0.316 -0.234 RESID 180 (Q): 1.781 -0.321 ----- -38.112 -1.882 0.027 RESID 181 (G): 0.238 ----- ----- -0.987 ----- 0.080 RESID 182 (P): ----- 0.041 ----- -38.099 -0.161 ----- RESID 183 (S): 3.510 -0.037 ----- -37.165 -38.891 0.964 RESID 184 (A): 4.145 -0.269 ----- -37.500 -0.437 -0.123 RESID 185 (Q): 1.194 0.440 ----- -38.677 2.657 0.348 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 49 Average Difference: -1.340 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 60 Average Difference: -0.037 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 81.738 ppm Count: 6 Average Difference: 69.399 +/- 47.305 ppm DATA CS_STAT_INFO CA RMS: 36.232 ppm Count: 60 Average Difference: 34.657 +/- 10.658 ppm DATA CS_STAT_INFO CB RMS: 12.549 ppm Count: 55 Average Difference: 3.706 +/- 12.100 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 49 Average Difference: -0.293 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.076 0.206 RESID 126 (G): N 110.154 110.154 104.205 5.949 RESID 126 (G): CA 45.303 45.303 44.721 0.582 RESID 126 (G): H 8.386 8.386 7.917 0.469 RESID 127 (K): N 121.023 121.023 119.488 1.535 RESID 127 (K): HA 4.336 4.336 4.507 -0.171 RESID 127 (K): CA 18.291 18.291 54.861 -36.571 RESID 127 (K): CB 33.260 33.260 34.544 -1.284 RESID 127 (K): H 8.206 8.206 7.713 0.493 RESID 128 (S): N 116.873 116.873 115.636 1.237 RESID 128 (S): HA 4.444 4.444 4.214 0.230 RESID 128 (S): CA 20.485 20.485 58.995 -38.510 RESID 128 (S): CB 25.927 25.927 62.947 -37.020 RESID 128 (S): H 8.355 8.355 8.438 -0.083 RESID 129 (M): N 122.532 122.532 120.727 1.805 RESID 129 (M): HA 4.484 4.484 4.656 -0.172 RESID 129 (M): CA 17.534 17.534 54.977 -37.443 RESID 129 (M): CB 32.804 32.804 35.277 -2.473 RESID 129 (M): H 8.418 8.418 7.912 0.506 RESID 130 (Q): N 121.620 121.620 121.204 0.416 RESID 130 (Q): HA 4.294 4.294 4.124 0.170 RESID 130 (Q): CA 18.060 18.060 56.836 -38.776 RESID 130 (Q): CB 29.580 29.580 28.946 0.634 RESID 130 (Q): H 8.289 8.289 8.580 -0.291 RESID 131 (K): N 123.143 123.143 116.514 6.629 RESID 131 (K): HA 4.280 4.280 3.956 0.324 RESID 131 (K): CA 18.271 18.271 57.037 -38.766 RESID 131 (K): CB 33.091 33.091 31.788 1.303 RESID 131 (K): H 8.353 8.353 8.319 0.034 RESID 132 (R): N 122.850 122.850 119.007 3.843 RESID 132 (R): HA 4.300 4.300 4.088 0.212 RESID 132 (R): CA 18.221 18.221 58.394 -40.173 RESID 132 (R): CB 30.995 30.995 30.638 0.357 RESID 132 (R): H 8.345 8.345 8.100 0.245 RESID 133 (R): N 123.180 123.180 117.542 5.638 RESID 133 (R): HA 4.309 4.309 4.501 -0.192 RESID 133 (R): CA 18.136 18.136 55.182 -37.046 RESID 133 (R): CB 30.974 30.974 31.693 -0.719 RESID 133 (R): H 8.448 8.448 7.769 0.679 RESID 134 (S): N 117.456 117.456 116.442 1.014 RESID 134 (S): HA 4.399 4.399 3.998 0.401 RESID 134 (S): CA 20.483 20.483 58.847 -38.364 RESID 134 (S): CB 25.962 25.962 63.080 -37.118 RESID 134 (S): H 8.374 8.374 8.507 -0.133 RESID 135 (K): N 123.370 123.370 119.785 3.585 RESID 135 (K): HA 4.234 4.234 4.499 -0.265 RESID 135 (K): CA 19.024 19.024 55.674 -36.650 RESID 135 (K): CB 32.780 32.780 34.353 -1.573 RESID 135 (K): H 8.217 8.217 7.776 0.441 RESID 136 (G): N 111.029 111.029 111.294 -0.265 RESID 136 (G): CA 45.264 45.264 44.904 0.360 RESID 136 (G): H 8.767 8.767 8.757 0.010 RESID 137 (D): N 120.870 120.870 119.152 1.718 RESID 137 (D): HA 4.570 4.570 4.847 -0.277 RESID 137 (D): CA 16.075 16.075 53.461 -37.386 RESID 137 (D): CB 41.218 41.218 43.589 -2.371 RESID 137 (D): H 8.086 8.086 8.133 -0.047 RESID 138 (R): N 118.980 118.980 118.597 0.383 RESID 138 (R): HA 4.734 4.734 4.687 0.047 RESID 138 (R): CA 16.555 16.555 54.743 -38.188 RESID 138 (R): CB 32.736 32.736 34.022 -1.286 RESID 138 (R): H 8.333 8.333 8.517 -0.184 RESID 139 (C): C 127.458 127.458 175.898 -48.440 RESID 139 (C): CA 21.714 21.714 59.443 -37.729 RESID 139 (C): CB 29.858 29.858 27.475 2.383 RESID 140 (Y): N 130.460 130.460 125.775 4.685 RESID 140 (Y): HA 4.745 4.745 4.411 0.334 RESID 140 (Y): CA 19.257 19.257 57.780 -38.523 RESID 140 (Y): CB 37.385 37.385 36.800 0.585 RESID 140 (Y): H 9.104 9.104 8.682 0.422 RESID 141 (N): N 120.993 120.993 114.691 6.302 RESID 141 (N): HA 5.087 5.087 4.891 0.196 RESID 141 (N): CA 18.433 18.433 54.199 -35.766 RESID 141 (N): CB 40.457 40.457 41.011 -0.554 RESID 141 (N): H 9.876 9.876 7.718 2.158 RESID 142 (C): C 8.902 8.902 174.628 -165.726 RESID 142 (C): CA 20.879 20.879 58.066 -37.187 RESID 142 (C): CB 34.421 34.421 30.856 3.565 RESID 143 (G): N 113.706 113.706 110.824 2.882 RESID 143 (G): CA 46.119 46.119 44.959 1.160 RESID 143 (G): H 8.163 8.163 7.972 0.191 RESID 144 (G): N 113.433 113.433 106.874 6.559 RESID 144 (G): CA 43.976 43.976 43.587 0.390 RESID 144 (G): H 9.424 9.424 7.665 1.759 RESID 145 (L): N 119.128 119.128 116.413 2.715 RESID 145 (L): HA 4.573 4.573 4.600 -0.027 RESID 145 (L): CA 17.535 17.535 55.717 -38.182 RESID 145 (L): CB 43.767 43.767 42.051 1.716 RESID 145 (L): H 8.344 8.344 8.338 0.006 RESID 146 (D): N 113.621 113.621 118.004 -4.383 RESID 146 (D): HA 4.430 4.430 4.483 -0.053 RESID 146 (D): CA 17.034 17.034 54.827 -37.793 RESID 146 (D): CB 39.633 39.633 40.946 -1.313 RESID 146 (D): H 8.496 8.496 8.388 0.108 RESID 147 (H): N 111.576 111.576 113.154 -1.578 RESID 147 (H): HA 4.484 4.484 4.775 -0.291 RESID 147 (H): CA 18.276 18.276 54.690 -36.414 RESID 147 (H): CB 29.991 29.991 31.266 -1.275 RESID 147 (H): H 7.096 7.096 7.174 -0.078 RESID 148 (H): N 115.980 115.980 116.351 -0.371 RESID 148 (H): HA 4.815 4.815 4.719 0.096 RESID 148 (H): CA 13.372 13.372 54.105 -40.733 RESID 148 (H): CB 32.707 32.707 33.980 -1.273 RESID 148 (H): H 8.647 8.647 8.162 0.485 RESID 149 (A): N 124.605 124.605 124.020 0.585 RESID 149 (A): HA 4.577 4.577 4.168 0.409 RESID 149 (A): CA 18.666 18.666 54.751 -36.085 RESID 149 (A): CB 18.465 18.465 18.963 -0.498 RESID 149 (A): H 9.235 9.235 8.818 0.417 RESID 150 (K): N 118.194 118.194 115.368 2.826 RESID 150 (K): HA 4.278 4.278 4.229 0.049 RESID 150 (K): CA 20.701 20.701 57.771 -37.070 RESID 150 (K): CB 31.750 31.750 32.206 -0.456 RESID 150 (K): H 9.124 9.124 8.180 0.944 RESID 151 (E): N 116.342 116.342 117.357 -1.015 RESID 151 (E): HA 4.524 4.524 4.417 0.107 RESID 151 (E): CA 17.290 17.290 55.550 -38.260 RESID 151 (E): CB 30.105 30.105 30.936 -0.831 RESID 151 (E): H 7.885 7.885 8.222 -0.337 RESID 152 (C): C 124.889 124.889 175.334 -50.445 RESID 152 (C): CA 24.859 24.859 60.426 -35.567 RESID 152 (C): CB 30.530 30.530 28.792 1.738 RESID 153 (K): N 127.339 127.339 122.105 5.234 RESID 153 (K): HA 4.372 4.372 4.539 -0.167 RESID 153 (K): CA 18.318 18.318 56.261 -37.943 RESID 153 (K): CB 32.582 32.582 31.748 0.834 RESID 153 (K): H 8.616 8.616 8.683 -0.067 RESID 154 (L): N 124.669 124.669 119.380 5.289 RESID 154 (L): HA 4.658 4.658 4.930 -0.272 RESID 154 (L): CA 15.583 15.583 51.668 -36.085 RESID 154 (L): CB 41.617 41.617 41.569 0.048 RESID 154 (L): H 8.346 8.346 7.496 0.850 RESID 155 (P): HA 4.679 4.679 4.657 0.022 RESID 155 (P): CA 23.589 23.589 61.375 -37.786 RESID 155 (P): CB 30.367 30.367 31.246 -0.879 RESID 156 (P): HA 4.578 4.578 4.492 0.086 RESID 156 (P): CA 25.872 25.872 62.882 -37.010 RESID 156 (P): CB 31.742 31.742 31.211 0.531 RESID 157 (Q): N 125.254 125.254 124.321 0.933 RESID 157 (Q): HA 4.671 4.671 4.484 0.187 RESID 157 (Q): CA 14.236 14.236 53.997 -39.761 RESID 157 (Q): CB 29.793 29.793 27.915 1.878 RESID 157 (Q): H 9.106 9.106 8.314 0.792 RESID 158 (P): HA 4.444 4.444 4.472 -0.028 RESID 158 (P): CA 24.741 24.741 62.740 -37.999 RESID 158 (P): CB 32.040 32.040 32.016 0.024 RESID 159 (K): N 122.637 122.637 124.054 -1.417 RESID 159 (K): HA 4.024 4.024 4.183 -0.159 RESID 159 (K): CA 19.790 19.790 56.175 -36.386 RESID 159 (K): CB 33.241 33.241 31.113 2.128 RESID 159 (K): H 8.383 8.383 8.468 -0.085 RESID 160 (K): N 121.549 121.549 123.205 -1.656 RESID 160 (K): HA 4.504 4.504 4.120 0.384 RESID 160 (K): CA 16.197 16.197 56.094 -39.897 RESID 160 (K): CB 35.359 35.359 33.102 2.256 RESID 160 (K): H 8.116 8.116 7.844 0.272 RESID 161 (C): C 128.764 128.764 176.281 -47.517 RESID 161 (C): CA 22.259 22.259 59.211 -36.952 RESID 161 (C): CB 29.707 29.707 27.456 2.251 RESID 162 (H): N 127.527 127.527 127.290 0.237 RESID 162 (H): HA 4.698 4.698 4.508 0.190 RESID 162 (H): CA 20.554 20.554 57.498 -36.944 RESID 162 (H): CB 31.866 31.866 29.101 2.765 RESID 162 (H): H 8.420 8.420 8.905 -0.485 RESID 163 (F): N 121.900 121.900 118.602 3.298 RESID 163 (F): HA 4.776 4.776 4.697 0.079 RESID 163 (F): CA 22.952 22.952 58.960 -36.008 RESID 163 (F): CB 40.608 40.608 41.003 -0.395 RESID 163 (F): H 9.692 9.692 7.872 1.820 RESID 164 (C): C 118.605 118.605 174.928 -56.323 RESID 164 (C): CA 21.016 21.016 57.687 -36.670 RESID 164 (C): CB 33.385 33.385 29.500 3.885 RESID 165 (Q): N 116.100 116.100 117.352 -1.252 RESID 165 (Q): HA 4.039 4.039 4.048 -0.009 RESID 165 (Q): CA 20.209 20.209 57.112 -36.903 RESID 165 (Q): CB 25.647 25.647 25.843 -0.197 RESID 165 (Q): H 8.225 8.225 8.527 -0.302 RESID 166 (S): N 115.531 115.531 114.862 0.669 RESID 166 (S): HA 4.369 4.369 4.522 -0.153 RESID 166 (S): CA 20.875 20.875 57.962 -37.087 RESID 166 (S): CB 27.053 27.053 63.275 -36.222 RESID 166 (S): H 8.174 8.174 7.377 0.797 RESID 167 (I): N 119.139 119.139 124.464 -5.325 RESID 167 (I): HA 4.648 4.648 3.743 0.905 RESID 167 (I): CA 23.636 23.636 63.049 -39.413 RESID 167 (I): CB 38.855 38.855 38.004 0.851 RESID 167 (I): H 8.180 8.180 8.588 -0.408 RESID 168 (S): N 115.414 115.414 115.252 0.162 RESID 168 (S): HA 4.378 4.378 4.215 0.163 RESID 168 (S): CA 21.235 21.235 59.966 -38.731 RESID 168 (S): CB 26.564 26.564 63.300 -36.736 RESID 168 (S): H 8.578 8.578 8.125 0.453 RESID 169 (H): N 113.925 113.925 113.852 0.073 RESID 169 (H): HA 4.662 4.662 4.765 -0.103 RESID 169 (H): CA 17.936 17.936 54.365 -36.429 RESID 169 (H): CB 30.037 30.037 30.874 -0.837 RESID 169 (H): H 6.895 6.895 7.195 -0.300 RESID 170 (M): N 116.287 116.287 116.448 -0.161 RESID 170 (M): HA 4.628 4.628 4.821 -0.193 RESID 170 (M): CA 15.843 15.843 53.482 -37.639 RESID 170 (M): CB 35.509 35.509 36.590 -1.081 RESID 170 (M): H 8.205 8.205 8.338 -0.133 RESID 171 (V): N 121.390 121.390 124.720 -3.330 RESID 171 (V): HA 4.690 4.690 3.795 0.895 RESID 171 (V): CA 28.094 28.094 65.575 -37.481 RESID 171 (V): CB 32.225 32.225 32.102 0.123 RESID 171 (V): H 9.582 9.582 8.923 0.659 RESID 172 (A): N 125.175 125.175 121.048 4.127 RESID 172 (A): HA 4.192 4.192 4.213 -0.021 RESID 172 (A): CA 16.763 16.763 53.956 -37.193 RESID 172 (A): CB 18.619 18.619 18.544 0.075 RESID 172 (A): H 9.104 9.104 8.247 0.857 RESID 173 (S): N 110.752 110.752 110.790 -0.038 RESID 173 (S): HA 4.678 4.678 4.513 0.165 RESID 173 (S): CA 18.224 18.224 57.005 -38.782 RESID 173 (S): CB 25.940 25.940 64.511 -38.571 RESID 173 (S): H 8.036 8.036 7.862 0.174 RESID 174 (C): C 125.853 125.853 174.388 -48.535 RESID 174 (C): CA 19.867 19.867 57.816 -37.949 RESID 174 (C): CB 31.223 31.223 27.471 3.752 RESID 175 (P): HA 4.410 4.410 4.223 0.188 RESID 175 (P): CA 26.044 26.044 64.591 -38.547 RESID 175 (P): CB 32.170 32.170 31.589 0.581 RESID 176 (L): N 121.682 121.682 119.186 2.496 RESID 176 (L): HA 4.293 4.293 4.175 0.118 RESID 176 (L): CA 18.579 18.579 56.983 -38.404 RESID 176 (L): CB 41.777 41.777 42.027 -0.250 RESID 176 (L): H 8.448 8.448 7.299 1.149 RESID 177 (K): N 121.630 121.630 119.550 2.080 RESID 177 (K): HA 3.292 3.292 3.829 -0.537 RESID 177 (K): CA 19.459 19.459 58.857 -39.398 RESID 177 (K): CB 32.203 32.203 30.694 1.510 RESID 177 (K): H 7.434 7.434 7.491 -0.057 RESID 178 (A): N 121.311 121.311 122.078 -0.767 RESID 178 (A): HA 4.151 4.151 4.099 0.052 RESID 178 (A): CA 15.328 15.328 54.351 -39.023 RESID 178 (A): CB 18.722 18.722 18.366 0.356 RESID 178 (A): H 7.454 7.454 7.894 -0.440 RESID 179 (Q): N 117.386 117.386 113.595 3.791 RESID 179 (Q): HA 4.260 4.260 4.504 -0.244 RESID 179 (Q): CA 18.268 18.268 55.555 -37.287 RESID 179 (Q): CB 29.347 29.347 29.178 0.169 RESID 179 (Q): H 7.724 7.724 8.014 -0.290 RESID 180 (Q): N 119.845 119.845 118.243 1.602 RESID 180 (Q): HA 4.336 4.336 4.638 -0.302 RESID 180 (Q): CA 18.105 18.105 56.349 -38.244 RESID 180 (Q): CB 29.695 29.695 31.733 -2.038 RESID 180 (Q): H 7.990 7.990 7.962 0.028 RESID 181 (G): N 109.618 109.618 108.989 0.629 RESID 181 (G): CA 44.760 44.760 45.607 -0.847 RESID 181 (G): H 8.140 8.140 8.070 0.070 RESID 182 (P): HA 4.447 4.447 4.430 0.017 RESID 182 (P): CA 25.548 25.548 62.882 -37.334 RESID 182 (P): CB 32.210 32.210 31.899 0.311 RESID 183 (S): N 115.904 115.904 116.604 -0.700 RESID 183 (S): HA 4.451 4.451 4.402 0.049 RESID 183 (S): CA 20.426 20.426 59.692 -39.266 RESID 183 (S): CB 25.923 25.923 64.295 -38.372 RESID 183 (S): H 8.374 8.374 7.890 0.484 RESID 184 (A): N 126.051 126.051 122.818 3.233 RESID 184 (A): HA 4.342 4.342 4.380 -0.038 RESID 184 (A): CA 14.752 14.752 51.884 -37.132 RESID 184 (A): CB 19.335 19.335 19.490 -0.155 RESID 184 (A): H 8.264 8.264 8.531 -0.267 RESID 185 (Q): N 119.425 119.425 117.531 1.894 RESID 185 (Q): HA 4.348 4.348 4.109 0.239 RESID 185 (Q): CA 17.991 17.991 56.388 -38.397 RESID 185 (Q): CB 29.672 29.672 28.737 0.935 RESID 185 (Q): H 8.239 8.239 8.249 -0.010 N HA C CA CB H RESID 126 (G): 5.949 ----- ----- 0.582 ----- 0.469 RESID 127 (K): 1.535 -0.171 ----- -36.571 -1.284 0.493 RESID 128 (S): 1.237 0.230 ----- -38.510 -37.020 -0.083 RESID 129 (M): 1.805 -0.172 ----- -37.443 -2.473 0.506 RESID 130 (Q): 0.416 0.170 ----- -38.776 0.634 -0.291 RESID 131 (K): 6.629 0.324 ----- -38.766 1.303 0.034 RESID 132 (R): 3.843 0.212 ----- -40.173 0.357 0.245 RESID 133 (R): 5.638 -0.192 ----- -37.046 -0.719 0.679 RESID 134 (S): 1.014 0.401 ----- -38.364 -37.118 -0.133 RESID 135 (K): 3.585 -0.265 ----- -36.650 -1.573 0.441 RESID 136 (G): -0.265 ----- ----- 0.360 ----- 0.010 RESID 137 (D): 1.718 -0.277 ----- -37.386 -2.371 -0.047 RESID 138 (R): 0.383 0.047 ----- -38.188 -1.286 -0.184 RESID 139 (C): ----- ----- -48.440 -37.729 2.383 ----- RESID 140 (Y): 4.685 0.334 ----- -38.523 0.585 0.422 RESID 141 (N): 6.302 0.196 ----- -35.766 -0.554 2.158 RESID 142 (C): ----- ----- -165.726 -37.187 3.565 ----- RESID 143 (G): 2.882 ----- ----- 1.160 ----- 0.191 RESID 144 (G): 6.559 ----- ----- 0.390 ----- 1.759 RESID 145 (L): 2.715 -0.027 ----- -38.182 1.716 0.006 RESID 146 (D): -4.383 -0.053 ----- -37.793 -1.313 0.108 RESID 147 (H): -1.578 -0.291 ----- -36.414 -1.275 -0.078 RESID 148 (H): -0.371 0.096 ----- -40.733 -1.273 0.485 RESID 149 (A): 0.585 0.409 ----- -36.085 -0.498 0.417 RESID 150 (K): 2.826 0.049 ----- -37.070 -0.456 0.944 RESID 151 (E): -1.015 0.107 ----- -38.260 -0.831 -0.337 RESID 152 (C): ----- ----- -50.445 -35.567 1.738 ----- RESID 153 (K): 5.234 -0.167 ----- -37.943 0.834 -0.067 RESID 154 (L): 5.289 -0.272 ----- -36.085 0.048 0.850 RESID 155 (P): ----- 0.022 ----- -37.786 -0.879 ----- RESID 156 (P): ----- 0.086 ----- -37.010 0.531 ----- RESID 157 (Q): 0.933 0.187 ----- -39.761 1.878 0.792 RESID 158 (P): ----- -0.028 ----- -37.999 0.024 ----- RESID 159 (K): -1.417 -0.159 ----- -36.386 2.128 -0.085 RESID 160 (K): -1.656 0.384 ----- -39.897 2.256 0.272 RESID 161 (C): ----- ----- -47.517 -36.952 2.251 ----- RESID 162 (H): 0.237 0.190 ----- -36.944 2.765 -0.485 RESID 163 (F): 3.298 0.079 ----- -36.008 -0.395 1.820 RESID 164 (C): ----- ----- -56.323 -36.670 3.885 ----- RESID 165 (Q): -1.252 -0.009 ----- -36.903 -0.197 -0.302 RESID 166 (S): 0.669 -0.153 ----- -37.087 -36.222 0.797 RESID 167 (I): -5.325 0.905 ----- -39.413 0.851 -0.408 RESID 168 (S): 0.162 0.163 ----- -38.731 -36.736 0.453 RESID 169 (H): 0.073 -0.103 ----- -36.429 -0.837 -0.300 RESID 170 (M): -0.161 -0.193 ----- -37.639 -1.081 -0.133 RESID 171 (V): -3.330 0.895 ----- -37.481 0.123 0.659 RESID 172 (A): 4.127 -0.021 ----- -37.193 0.075 0.857 RESID 173 (S): -0.038 0.165 ----- -38.782 -38.571 0.174 RESID 174 (C): ----- ----- -48.535 -37.949 3.752 ----- RESID 175 (P): ----- 0.188 ----- -38.547 0.581 ----- RESID 176 (L): 2.496 0.118 ----- -38.404 -0.250 1.149 RESID 177 (K): 2.080 -0.537 ----- -39.398 1.510 -0.057 RESID 178 (A): -0.767 0.052 ----- -39.023 0.356 -0.440 RESID 179 (Q): 3.791 -0.244 ----- -37.287 0.169 -0.290 RESID 180 (Q): 1.602 -0.302 ----- -38.244 -2.038 0.028 RESID 181 (G): 0.629 ----- ----- -0.847 ----- 0.070 RESID 182 (P): ----- 0.017 ----- -37.334 0.311 ----- RESID 183 (S): -0.700 0.049 ----- -39.266 -38.372 0.484 RESID 184 (A): 3.233 -0.038 ----- -37.132 -0.155 -0.267 RESID 185 (Q): 1.894 0.239 ----- -38.397 0.935 -0.010 DATA CS_STAT_INFO N RMS: 3.114 ppm Count: 49 Average Difference: -1.506 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 60 Average Difference: -0.042 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 81.794 ppm Count: 6 Average Difference: 69.498 +/- 47.249 ppm DATA CS_STAT_INFO CA RMS: 36.178 ppm Count: 60 Average Difference: 34.594 +/- 10.678 ppm DATA CS_STAT_INFO CB RMS: 12.424 ppm Count: 55 Average Difference: 3.786 +/- 11.942 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 49 Average Difference: -0.281 +/- 0.585 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.504 -0.222 RESID 126 (G): N 110.154 110.154 107.057 3.097 RESID 126 (G): CA 45.303 45.303 45.675 -0.372 RESID 126 (G): H 8.386 8.386 7.777 0.609 RESID 127 (K): N 121.023 121.023 119.742 1.281 RESID 127 (K): HA 4.336 4.336 4.531 -0.195 RESID 127 (K): CA 18.291 18.291 55.207 -36.916 RESID 127 (K): CB 33.260 33.260 34.529 -1.269 RESID 127 (K): H 8.206 8.206 8.347 -0.141 RESID 128 (S): N 116.873 116.873 117.005 -0.132 RESID 128 (S): HA 4.444 4.444 4.571 -0.127 RESID 128 (S): CA 20.485 20.485 58.879 -38.394 RESID 128 (S): CB 25.927 25.927 63.636 -37.709 RESID 128 (S): H 8.355 8.355 8.401 -0.046 RESID 129 (M): N 122.532 122.532 120.098 2.434 RESID 129 (M): HA 4.484 4.484 4.821 -0.337 RESID 129 (M): CA 17.534 17.534 54.675 -37.141 RESID 129 (M): CB 32.804 32.804 34.425 -1.621 RESID 129 (M): H 8.418 8.418 8.126 0.292 RESID 130 (Q): N 121.620 121.620 119.275 2.345 RESID 130 (Q): HA 4.294 4.294 4.996 -0.702 RESID 130 (Q): CA 18.060 18.060 54.758 -36.699 RESID 130 (Q): CB 29.580 29.580 32.454 -2.874 RESID 130 (Q): H 8.289 8.289 8.680 -0.391 RESID 131 (K): N 123.143 123.143 121.068 2.075 RESID 131 (K): HA 4.280 4.280 4.586 -0.306 RESID 131 (K): CA 18.271 18.271 56.177 -37.906 RESID 131 (K): CB 33.091 33.091 33.809 -0.718 RESID 131 (K): H 8.353 8.353 8.522 -0.169 RESID 132 (R): N 122.850 122.850 122.923 -0.073 RESID 132 (R): HA 4.300 4.300 4.661 -0.361 RESID 132 (R): CA 18.221 18.221 55.377 -37.156 RESID 132 (R): CB 30.995 30.995 31.511 -0.516 RESID 132 (R): H 8.345 8.345 8.500 -0.155 RESID 133 (R): N 123.180 123.180 120.962 2.218 RESID 133 (R): HA 4.309 4.309 4.431 -0.122 RESID 133 (R): CA 18.136 18.136 55.985 -37.849 RESID 133 (R): CB 30.974 30.974 29.648 1.326 RESID 133 (R): H 8.448 8.448 8.602 -0.154 RESID 134 (S): N 117.456 117.456 116.430 1.026 RESID 134 (S): HA 4.399 4.399 4.402 -0.003 RESID 134 (S): CA 20.483 20.483 58.700 -38.217 RESID 134 (S): CB 25.962 25.962 63.928 -37.966 RESID 134 (S): H 8.374 8.374 7.706 0.668 RESID 135 (K): N 123.370 123.370 126.272 -2.902 RESID 135 (K): HA 4.234 4.234 4.224 0.010 RESID 135 (K): CA 19.024 19.024 57.155 -38.131 RESID 135 (K): CB 32.780 32.780 32.524 0.256 RESID 135 (K): H 8.217 8.217 8.619 -0.402 RESID 136 (G): N 111.029 111.029 109.155 1.874 RESID 136 (G): CA 45.264 45.264 45.291 -0.028 RESID 136 (G): H 8.767 8.767 8.168 0.599 RESID 137 (D): N 120.870 120.870 118.550 2.320 RESID 137 (D): HA 4.570 4.570 4.904 -0.334 RESID 137 (D): CA 16.075 16.075 53.237 -37.162 RESID 137 (D): CB 41.218 41.218 43.268 -2.050 RESID 137 (D): H 8.086 8.086 8.070 0.016 RESID 138 (R): N 118.980 118.980 118.624 0.356 RESID 138 (R): HA 4.734 4.734 4.355 0.379 RESID 138 (R): CA 16.555 16.555 54.355 -37.800 RESID 138 (R): CB 32.736 32.736 33.681 -0.945 RESID 138 (R): H 8.333 8.333 8.239 0.094 RESID 139 (C): C 127.458 127.458 175.956 -48.498 RESID 139 (C): CA 21.714 21.714 59.313 -37.599 RESID 139 (C): CB 29.858 29.858 26.872 2.986 RESID 140 (Y): N 130.460 130.460 126.158 4.302 RESID 140 (Y): HA 4.745 4.745 4.397 0.348 RESID 140 (Y): CA 19.257 19.257 58.703 -39.446 RESID 140 (Y): CB 37.385 37.385 36.904 0.481 RESID 140 (Y): H 9.104 9.104 8.558 0.546 RESID 141 (N): N 120.993 120.993 115.052 5.941 RESID 141 (N): HA 5.087 5.087 4.882 0.205 RESID 141 (N): CA 18.433 18.433 54.100 -35.667 RESID 141 (N): CB 40.457 40.457 41.014 -0.557 RESID 141 (N): H 9.876 9.876 7.672 2.204 RESID 142 (C): C 8.902 8.902 174.681 -165.779 RESID 142 (C): CA 20.879 20.879 58.121 -37.242 RESID 142 (C): CB 34.421 34.421 30.835 3.586 RESID 143 (G): N 113.706 113.706 110.654 3.052 RESID 143 (G): CA 46.119 46.119 44.958 1.161 RESID 143 (G): H 8.163 8.163 8.037 0.126 RESID 144 (G): N 113.433 113.433 107.058 6.375 RESID 144 (G): CA 43.976 43.976 43.358 0.618 RESID 144 (G): H 9.424 9.424 7.651 1.773 RESID 145 (L): N 119.128 119.128 115.744 3.384 RESID 145 (L): HA 4.573 4.573 4.440 0.133 RESID 145 (L): CA 17.535 17.535 55.353 -37.818 RESID 145 (L): CB 43.767 43.767 42.382 1.385 RESID 145 (L): H 8.344 8.344 8.164 0.180 RESID 146 (D): N 113.621 113.621 118.045 -4.424 RESID 146 (D): HA 4.430 4.430 4.403 0.027 RESID 146 (D): CA 17.034 17.034 55.305 -38.271 RESID 146 (D): CB 39.633 39.633 40.998 -1.365 RESID 146 (D): H 8.496 8.496 8.058 0.438 RESID 147 (H): N 111.576 111.576 112.806 -1.230 RESID 147 (H): HA 4.484 4.484 4.781 -0.297 RESID 147 (H): CA 18.276 18.276 54.625 -36.349 RESID 147 (H): CB 29.991 29.991 31.337 -1.346 RESID 147 (H): H 7.096 7.096 7.076 0.020 RESID 148 (H): N 115.980 115.980 116.421 -0.441 RESID 148 (H): HA 4.815 4.815 4.727 0.088 RESID 148 (H): CA 13.372 13.372 54.212 -40.840 RESID 148 (H): CB 32.707 32.707 33.950 -1.243 RESID 148 (H): H 8.647 8.647 8.042 0.605 RESID 149 (A): N 124.605 124.605 124.607 -0.002 RESID 149 (A): HA 4.577 4.577 4.204 0.373 RESID 149 (A): CA 18.666 18.666 54.823 -36.157 RESID 149 (A): CB 18.465 18.465 19.041 -0.576 RESID 149 (A): H 9.235 9.235 8.946 0.289 RESID 150 (K): N 118.194 118.194 115.406 2.788 RESID 150 (K): HA 4.278 4.278 4.298 -0.020 RESID 150 (K): CA 20.701 20.701 58.382 -37.681 RESID 150 (K): CB 31.750 31.750 31.919 -0.169 RESID 150 (K): H 9.124 9.124 8.330 0.794 RESID 151 (E): N 116.342 116.342 118.182 -1.840 RESID 151 (E): HA 4.524 4.524 4.462 0.062 RESID 151 (E): CA 17.290 17.290 56.096 -38.806 RESID 151 (E): CB 30.105 30.105 30.621 -0.516 RESID 151 (E): H 7.885 7.885 8.030 -0.145 RESID 152 (C): C 124.889 124.889 175.131 -50.242 RESID 152 (C): CA 24.859 24.859 60.005 -35.146 RESID 152 (C): CB 30.530 30.530 28.700 1.830 RESID 153 (K): N 127.339 127.339 122.063 5.276 RESID 153 (K): HA 4.372 4.372 4.532 -0.160 RESID 153 (K): CA 18.318 18.318 56.308 -37.990 RESID 153 (K): CB 32.582 32.582 31.872 0.710 RESID 153 (K): H 8.616 8.616 8.679 -0.063 RESID 154 (L): N 124.669 124.669 119.489 5.180 RESID 154 (L): HA 4.658 4.658 4.922 -0.264 RESID 154 (L): CA 15.583 15.583 51.602 -36.020 RESID 154 (L): CB 41.617 41.617 41.407 0.210 RESID 154 (L): H 8.346 8.346 7.490 0.856 RESID 155 (P): HA 4.679 4.679 4.657 0.022 RESID 155 (P): CA 23.589 23.589 61.384 -37.795 RESID 155 (P): CB 30.367 30.367 31.278 -0.911 RESID 156 (P): HA 4.578 4.578 4.522 0.056 RESID 156 (P): CA 25.872 25.872 62.955 -37.083 RESID 156 (P): CB 31.742 31.742 31.392 0.350 RESID 157 (Q): N 125.254 125.254 124.730 0.524 RESID 157 (Q): HA 4.671 4.671 4.628 0.043 RESID 157 (Q): CA 14.236 14.236 53.508 -39.273 RESID 157 (Q): CB 29.793 29.793 27.962 1.831 RESID 157 (Q): H 9.106 9.106 8.401 0.705 RESID 158 (P): HA 4.444 4.444 4.499 -0.055 RESID 158 (P): CA 24.741 24.741 62.595 -37.854 RESID 158 (P): CB 32.040 32.040 32.378 -0.338 RESID 159 (K): N 122.637 122.637 122.493 0.144 RESID 159 (K): HA 4.024 4.024 4.265 -0.241 RESID 159 (K): CA 19.790 19.790 56.233 -36.443 RESID 159 (K): CB 33.241 33.241 31.466 1.775 RESID 159 (K): H 8.383 8.383 8.470 -0.087 RESID 160 (K): N 121.549 121.549 123.798 -2.249 RESID 160 (K): HA 4.504 4.504 4.250 0.254 RESID 160 (K): CA 16.197 16.197 55.699 -39.502 RESID 160 (K): CB 35.359 35.359 33.409 1.950 RESID 160 (K): H 8.116 8.116 7.904 0.212 RESID 161 (C): C 128.764 128.764 176.299 -47.535 RESID 161 (C): CA 22.259 22.259 59.363 -37.104 RESID 161 (C): CB 29.707 29.707 27.399 2.308 RESID 162 (H): N 127.527 127.527 126.591 0.936 RESID 162 (H): HA 4.698 4.698 4.431 0.267 RESID 162 (H): CA 20.554 20.554 57.464 -36.910 RESID 162 (H): CB 31.866 31.866 28.796 3.070 RESID 162 (H): H 8.420 8.420 8.852 -0.432 RESID 163 (F): N 121.900 121.900 118.182 3.718 RESID 163 (F): HA 4.776 4.776 4.677 0.099 RESID 163 (F): CA 22.952 22.952 59.261 -36.309 RESID 163 (F): CB 40.608 40.608 41.211 -0.603 RESID 163 (F): H 9.692 9.692 7.635 2.057 RESID 164 (C): C 118.605 118.605 174.309 -55.704 RESID 164 (C): CA 21.016 21.016 57.774 -36.758 RESID 164 (C): CB 33.385 33.385 29.899 3.486 RESID 165 (Q): N 116.100 116.100 117.508 -1.408 RESID 165 (Q): HA 4.039 4.039 4.019 0.020 RESID 165 (Q): CA 20.209 20.209 56.855 -36.646 RESID 165 (Q): CB 25.647 25.647 25.912 -0.265 RESID 165 (Q): H 8.225 8.225 8.579 -0.354 RESID 166 (S): N 115.531 115.531 114.901 0.630 RESID 166 (S): HA 4.369 4.369 4.489 -0.120 RESID 166 (S): CA 20.875 20.875 58.292 -37.417 RESID 166 (S): CB 27.053 27.053 63.246 -36.193 RESID 166 (S): H 8.174 8.174 7.407 0.767 RESID 167 (I): N 119.139 119.139 124.311 -5.172 RESID 167 (I): HA 4.648 4.648 3.824 0.824 RESID 167 (I): CA 23.636 23.636 62.953 -39.318 RESID 167 (I): CB 38.855 38.855 37.878 0.977 RESID 167 (I): H 8.180 8.180 8.606 -0.426 RESID 168 (S): N 115.414 115.414 115.687 -0.273 RESID 168 (S): HA 4.378 4.378 4.219 0.159 RESID 168 (S): CA 21.235 21.235 59.696 -38.461 RESID 168 (S): CB 26.564 26.564 63.237 -36.673 RESID 168 (S): H 8.578 8.578 8.221 0.357 RESID 169 (H): N 113.925 113.925 115.549 -1.624 RESID 169 (H): HA 4.662 4.662 4.776 -0.114 RESID 169 (H): CA 17.936 17.936 54.436 -36.500 RESID 169 (H): CB 30.037 30.037 30.868 -0.831 RESID 169 (H): H 6.895 6.895 7.151 -0.256 RESID 170 (M): N 116.287 116.287 116.079 0.208 RESID 170 (M): HA 4.628 4.628 4.807 -0.179 RESID 170 (M): CA 15.843 15.843 53.557 -37.714 RESID 170 (M): CB 35.509 35.509 36.479 -0.970 RESID 170 (M): H 8.205 8.205 8.335 -0.130 RESID 171 (V): N 121.390 121.390 124.811 -3.421 RESID 171 (V): HA 4.690 4.690 3.838 0.852 RESID 171 (V): CA 28.094 28.094 65.499 -37.405 RESID 171 (V): CB 32.225 32.225 32.059 0.166 RESID 171 (V): H 9.582 9.582 8.880 0.702 RESID 172 (A): N 125.175 125.175 119.956 5.219 RESID 172 (A): HA 4.192 4.192 4.253 -0.061 RESID 172 (A): CA 16.763 16.763 54.089 -37.326 RESID 172 (A): CB 18.619 18.619 18.600 0.019 RESID 172 (A): H 9.104 9.104 8.209 0.895 RESID 173 (S): N 110.752 110.752 109.112 1.640 RESID 173 (S): HA 4.678 4.678 4.527 0.151 RESID 173 (S): CA 18.224 18.224 56.897 -38.673 RESID 173 (S): CB 25.940 25.940 64.216 -38.276 RESID 173 (S): H 8.036 8.036 7.884 0.152 RESID 174 (C): C 125.853 125.853 174.447 -48.594 RESID 174 (C): CA 19.867 19.867 57.596 -37.729 RESID 174 (C): CB 31.223 31.223 27.371 3.852 RESID 175 (P): HA 4.410 4.410 4.289 0.121 RESID 175 (P): CA 26.044 26.044 64.418 -38.374 RESID 175 (P): CB 32.170 32.170 31.720 0.450 RESID 176 (L): N 121.682 121.682 119.378 2.304 RESID 176 (L): HA 4.293 4.293 4.183 0.110 RESID 176 (L): CA 18.579 18.579 57.082 -38.503 RESID 176 (L): CB 41.777 41.777 42.061 -0.284 RESID 176 (L): H 8.448 8.448 7.334 1.114 RESID 177 (K): N 121.630 121.630 119.376 2.254 RESID 177 (K): HA 3.292 3.292 3.905 -0.613 RESID 177 (K): CA 19.459 19.459 58.753 -39.294 RESID 177 (K): CB 32.203 32.203 30.593 1.609 RESID 177 (K): H 7.434 7.434 7.630 -0.196 RESID 178 (A): N 121.311 121.311 122.338 -1.027 RESID 178 (A): HA 4.151 4.151 4.111 0.040 RESID 178 (A): CA 15.328 15.328 54.295 -38.967 RESID 178 (A): CB 18.722 18.722 18.241 0.481 RESID 178 (A): H 7.454 7.454 8.290 -0.836 RESID 179 (Q): N 117.386 117.386 113.324 4.062 RESID 179 (Q): HA 4.260 4.260 4.544 -0.284 RESID 179 (Q): CA 18.268 18.268 55.573 -37.305 RESID 179 (Q): CB 29.347 29.347 29.198 0.149 RESID 179 (Q): H 7.724 7.724 7.882 -0.158 RESID 180 (Q): N 119.845 119.845 117.860 1.985 RESID 180 (Q): HA 4.336 4.336 4.686 -0.350 RESID 180 (Q): CA 18.105 18.105 55.776 -37.671 RESID 180 (Q): CB 29.695 29.695 30.719 -1.024 RESID 180 (Q): H 7.990 7.990 7.777 0.213 RESID 181 (G): N 109.618 109.618 108.824 0.794 RESID 181 (G): CA 44.760 44.760 45.448 -0.688 RESID 181 (G): H 8.140 8.140 8.044 0.096 RESID 182 (P): HA 4.447 4.447 4.333 0.114 RESID 182 (P): CA 25.548 25.548 62.923 -37.375 RESID 182 (P): CB 32.210 32.210 32.116 0.094 RESID 183 (S): N 115.904 115.904 115.819 0.085 RESID 183 (S): HA 4.451 4.451 4.219 0.232 RESID 183 (S): CA 20.426 20.426 59.583 -39.157 RESID 183 (S): CB 25.923 25.923 63.353 -37.430 RESID 183 (S): H 8.374 8.374 7.837 0.537 RESID 184 (A): N 126.051 126.051 124.547 1.504 RESID 184 (A): HA 4.342 4.342 3.921 0.421 RESID 184 (A): CA 14.752 14.752 53.321 -38.569 RESID 184 (A): CB 19.335 19.335 18.103 1.232 RESID 184 (A): H 8.264 8.264 8.959 -0.695 RESID 185 (Q): N 119.425 119.425 113.728 5.697 RESID 185 (Q): HA 4.348 4.348 3.941 0.407 RESID 185 (Q): CA 17.991 17.991 57.133 -39.142 RESID 185 (Q): CB 29.672 29.672 26.618 3.054 RESID 185 (Q): H 8.239 8.239 7.983 0.256 N HA C CA CB H RESID 126 (G): 3.097 ----- ----- -0.372 ----- 0.609 RESID 127 (K): 1.281 -0.195 ----- -36.916 -1.269 -0.141 RESID 128 (S): -0.132 -0.127 ----- -38.394 -37.709 -0.046 RESID 129 (M): 2.434 -0.337 ----- -37.141 -1.621 0.292 RESID 130 (Q): 2.345 -0.702 ----- -36.699 -2.874 -0.391 RESID 131 (K): 2.075 -0.306 ----- -37.906 -0.718 -0.169 RESID 132 (R): -0.073 -0.361 ----- -37.156 -0.516 -0.155 RESID 133 (R): 2.218 -0.122 ----- -37.849 1.326 -0.154 RESID 134 (S): 1.026 -0.003 ----- -38.217 -37.966 0.668 RESID 135 (K): -2.902 0.010 ----- -38.131 0.256 -0.402 RESID 136 (G): 1.874 ----- ----- -0.028 ----- 0.599 RESID 137 (D): 2.320 -0.334 ----- -37.162 -2.050 0.016 RESID 138 (R): 0.356 0.379 ----- -37.800 -0.945 0.094 RESID 139 (C): ----- ----- -48.498 -37.599 2.986 ----- RESID 140 (Y): 4.302 0.348 ----- -39.446 0.481 0.546 RESID 141 (N): 5.941 0.205 ----- -35.667 -0.557 2.204 RESID 142 (C): ----- ----- -165.779 -37.242 3.586 ----- RESID 143 (G): 3.052 ----- ----- 1.161 ----- 0.126 RESID 144 (G): 6.375 ----- ----- 0.618 ----- 1.773 RESID 145 (L): 3.384 0.133 ----- -37.818 1.385 0.180 RESID 146 (D): -4.424 0.027 ----- -38.271 -1.365 0.438 RESID 147 (H): -1.230 -0.297 ----- -36.349 -1.346 0.020 RESID 148 (H): -0.441 0.088 ----- -40.840 -1.243 0.605 RESID 149 (A): -0.002 0.373 ----- -36.157 -0.576 0.289 RESID 150 (K): 2.788 -0.020 ----- -37.681 -0.169 0.794 RESID 151 (E): -1.840 0.062 ----- -38.806 -0.516 -0.145 RESID 152 (C): ----- ----- -50.242 -35.146 1.830 ----- RESID 153 (K): 5.276 -0.160 ----- -37.990 0.710 -0.063 RESID 154 (L): 5.180 -0.264 ----- -36.020 0.210 0.856 RESID 155 (P): ----- 0.022 ----- -37.795 -0.911 ----- RESID 156 (P): ----- 0.056 ----- -37.083 0.350 ----- RESID 157 (Q): 0.524 0.043 ----- -39.273 1.831 0.705 RESID 158 (P): ----- -0.055 ----- -37.854 -0.338 ----- RESID 159 (K): 0.144 -0.241 ----- -36.443 1.775 -0.087 RESID 160 (K): -2.249 0.254 ----- -39.502 1.950 0.212 RESID 161 (C): ----- ----- -47.535 -37.104 2.308 ----- RESID 162 (H): 0.936 0.267 ----- -36.910 3.070 -0.432 RESID 163 (F): 3.718 0.099 ----- -36.309 -0.603 2.057 RESID 164 (C): ----- ----- -55.704 -36.758 3.486 ----- RESID 165 (Q): -1.408 0.020 ----- -36.646 -0.265 -0.354 RESID 166 (S): 0.630 -0.120 ----- -37.417 -36.193 0.767 RESID 167 (I): -5.172 0.824 ----- -39.318 0.977 -0.426 RESID 168 (S): -0.273 0.159 ----- -38.461 -36.673 0.357 RESID 169 (H): -1.624 -0.114 ----- -36.500 -0.831 -0.256 RESID 170 (M): 0.208 -0.179 ----- -37.714 -0.970 -0.130 RESID 171 (V): -3.421 0.852 ----- -37.405 0.166 0.702 RESID 172 (A): 5.219 -0.061 ----- -37.326 0.019 0.895 RESID 173 (S): 1.640 0.151 ----- -38.673 -38.276 0.152 RESID 174 (C): ----- ----- -48.594 -37.729 3.852 ----- RESID 175 (P): ----- 0.121 ----- -38.374 0.450 ----- RESID 176 (L): 2.304 0.110 ----- -38.503 -0.284 1.114 RESID 177 (K): 2.254 -0.613 ----- -39.294 1.609 -0.196 RESID 178 (A): -1.027 0.040 ----- -38.967 0.481 -0.836 RESID 179 (Q): 4.062 -0.284 ----- -37.305 0.149 -0.158 RESID 180 (Q): 1.985 -0.350 ----- -37.671 -1.024 0.213 RESID 181 (G): 0.794 ----- ----- -0.688 ----- 0.096 RESID 182 (P): ----- 0.114 ----- -37.375 0.094 ----- RESID 183 (S): 0.085 0.232 ----- -39.157 -37.430 0.537 RESID 184 (A): 1.504 0.421 ----- -38.569 1.232 -0.695 RESID 185 (Q): 5.697 0.407 ----- -39.142 3.054 0.256 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 49 Average Difference: -1.241 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 60 Average Difference: 0.010 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 81.734 ppm Count: 6 Average Difference: 69.392 +/- 47.310 ppm DATA CS_STAT_INFO CA RMS: 36.136 ppm Count: 60 Average Difference: 34.571 +/- 10.608 ppm DATA CS_STAT_INFO CB RMS: 12.439 ppm Count: 55 Average Difference: 3.738 +/- 11.973 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 49 Average Difference: -0.264 +/- 0.628 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.101 0.181 RESID 126 (G): N 110.154 110.154 108.495 1.659 RESID 126 (G): CA 45.303 45.303 45.209 0.094 RESID 126 (G): H 8.386 8.386 8.499 -0.113 RESID 127 (K): N 121.023 121.023 120.524 0.499 RESID 127 (K): HA 4.336 4.336 4.796 -0.460 RESID 127 (K): CA 18.291 18.291 55.590 -37.299 RESID 127 (K): CB 33.260 33.260 36.478 -3.218 RESID 127 (K): H 8.206 8.206 7.854 0.352 RESID 128 (S): N 116.873 116.873 114.096 2.777 RESID 128 (S): HA 4.444 4.444 4.710 -0.266 RESID 128 (S): CA 20.485 20.485 57.829 -37.344 RESID 128 (S): CB 25.927 25.927 64.098 -38.171 RESID 128 (S): H 8.355 8.355 8.492 -0.137 RESID 129 (M): N 122.532 122.532 121.294 1.238 RESID 129 (M): HA 4.484 4.484 4.684 -0.200 RESID 129 (M): CA 17.534 17.534 55.002 -37.468 RESID 129 (M): CB 32.804 32.804 33.828 -1.024 RESID 129 (M): H 8.418 8.418 8.507 -0.089 RESID 130 (Q): N 121.620 121.620 119.512 2.108 RESID 130 (Q): HA 4.294 4.294 4.273 0.021 RESID 130 (Q): CA 18.060 18.060 56.426 -38.366 RESID 130 (Q): CB 29.580 29.580 29.455 0.125 RESID 130 (Q): H 8.289 8.289 7.761 0.528 RESID 131 (K): N 123.143 123.143 119.687 3.456 RESID 131 (K): HA 4.280 4.280 3.911 0.369 RESID 131 (K): CA 18.271 18.271 58.298 -40.028 RESID 131 (K): CB 33.091 33.091 32.438 0.653 RESID 131 (K): H 8.353 8.353 8.849 -0.496 RESID 132 (R): N 122.850 122.850 118.441 4.409 RESID 132 (R): HA 4.300 4.300 4.486 -0.186 RESID 132 (R): CA 18.221 18.221 55.113 -36.892 RESID 132 (R): CB 30.995 30.995 32.316 -1.321 RESID 132 (R): H 8.345 8.345 7.789 0.556 RESID 133 (R): N 123.180 123.180 120.715 2.465 RESID 133 (R): HA 4.309 4.309 4.307 0.002 RESID 133 (R): CA 18.136 18.136 56.368 -38.232 RESID 133 (R): CB 30.974 30.974 30.250 0.724 RESID 133 (R): H 8.448 8.448 8.502 -0.054 RESID 134 (S): N 117.456 117.456 111.538 5.918 RESID 134 (S): HA 4.399 4.399 4.703 -0.304 RESID 134 (S): CA 20.483 20.483 57.908 -37.425 RESID 134 (S): CB 25.962 25.962 64.761 -38.799 RESID 134 (S): H 8.374 8.374 7.423 0.951 RESID 135 (K): N 123.370 123.370 124.344 -0.974 RESID 135 (K): HA 4.234 4.234 4.512 -0.278 RESID 135 (K): CA 19.024 19.024 55.941 -36.917 RESID 135 (K): CB 32.780 32.780 35.148 -2.368 RESID 135 (K): H 8.217 8.217 8.617 -0.400 RESID 136 (G): N 111.029 111.029 109.763 1.266 RESID 136 (G): CA 45.264 45.264 45.411 -0.147 RESID 136 (G): H 8.767 8.767 8.395 0.372 RESID 137 (D): N 120.870 120.870 118.831 2.039 RESID 137 (D): HA 4.570 4.570 4.282 0.288 RESID 137 (D): CA 16.075 16.075 55.393 -39.318 RESID 137 (D): CB 41.218 41.218 41.395 -0.178 RESID 137 (D): H 8.086 8.086 8.191 -0.105 RESID 138 (R): N 118.980 118.980 118.584 0.396 RESID 138 (R): HA 4.734 4.734 4.692 0.042 RESID 138 (R): CA 16.555 16.555 54.618 -38.063 RESID 138 (R): CB 32.736 32.736 34.505 -1.769 RESID 138 (R): H 8.333 8.333 8.187 0.146 RESID 139 (C): C 127.458 127.458 175.929 -48.471 RESID 139 (C): CA 21.714 21.714 59.705 -37.991 RESID 139 (C): CB 29.858 29.858 27.871 1.987 RESID 140 (Y): N 130.460 130.460 125.939 4.521 RESID 140 (Y): HA 4.745 4.745 4.424 0.321 RESID 140 (Y): CA 19.257 19.257 58.005 -38.748 RESID 140 (Y): CB 37.385 37.385 37.190 0.195 RESID 140 (Y): H 9.104 9.104 8.797 0.307 RESID 141 (N): N 120.993 120.993 114.814 6.179 RESID 141 (N): HA 5.087 5.087 4.828 0.259 RESID 141 (N): CA 18.433 18.433 54.542 -36.109 RESID 141 (N): CB 40.457 40.457 40.943 -0.486 RESID 141 (N): H 9.876 9.876 7.780 2.096 RESID 142 (C): C 8.902 8.902 174.749 -165.847 RESID 142 (C): CA 20.879 20.879 58.200 -37.322 RESID 142 (C): CB 34.421 34.421 30.605 3.816 RESID 143 (G): N 113.706 113.706 110.496 3.210 RESID 143 (G): CA 46.119 46.119 44.869 1.250 RESID 143 (G): H 8.163 8.163 7.824 0.339 RESID 144 (G): N 113.433 113.433 107.820 5.613 RESID 144 (G): CA 43.976 43.976 43.659 0.317 RESID 144 (G): H 9.424 9.424 7.884 1.540 RESID 145 (L): N 119.128 119.128 117.003 2.125 RESID 145 (L): HA 4.573 4.573 4.594 -0.021 RESID 145 (L): CA 17.535 17.535 55.834 -38.299 RESID 145 (L): CB 43.767 43.767 42.130 1.637 RESID 145 (L): H 8.344 8.344 8.165 0.179 RESID 146 (D): N 113.621 113.621 119.191 -5.570 RESID 146 (D): HA 4.430 4.430 4.377 0.053 RESID 146 (D): CA 17.034 17.034 55.391 -38.357 RESID 146 (D): CB 39.633 39.633 40.807 -1.174 RESID 146 (D): H 8.496 8.496 8.213 0.283 RESID 147 (H): N 111.576 111.576 112.520 -0.944 RESID 147 (H): HA 4.484 4.484 4.843 -0.359 RESID 147 (H): CA 18.276 18.276 54.680 -36.404 RESID 147 (H): CB 29.991 29.991 31.359 -1.368 RESID 147 (H): H 7.096 7.096 7.103 -0.007 RESID 148 (H): N 115.980 115.980 116.616 -0.636 RESID 148 (H): HA 4.815 4.815 4.762 0.053 RESID 148 (H): CA 13.372 13.372 53.980 -40.608 RESID 148 (H): CB 32.707 32.707 34.103 -1.396 RESID 148 (H): H 8.647 8.647 8.282 0.365 RESID 149 (A): N 124.605 124.605 124.672 -0.067 RESID 149 (A): HA 4.577 4.577 4.174 0.403 RESID 149 (A): CA 18.666 18.666 54.880 -36.214 RESID 149 (A): CB 18.465 18.465 18.962 -0.497 RESID 149 (A): H 9.235 9.235 8.896 0.339 RESID 150 (K): N 118.194 118.194 115.271 2.923 RESID 150 (K): HA 4.278 4.278 4.257 0.021 RESID 150 (K): CA 20.701 20.701 57.703 -37.002 RESID 150 (K): CB 31.750 31.750 31.660 0.090 RESID 150 (K): H 9.124 9.124 8.406 0.718 RESID 151 (E): N 116.342 116.342 117.948 -1.606 RESID 151 (E): HA 4.524 4.524 4.449 0.075 RESID 151 (E): CA 17.290 17.290 55.881 -38.591 RESID 151 (E): CB 30.105 30.105 30.368 -0.263 RESID 151 (E): H 7.885 7.885 8.062 -0.177 RESID 152 (C): C 124.889 124.889 175.384 -50.495 RESID 152 (C): CA 24.859 24.859 60.531 -35.672 RESID 152 (C): CB 30.530 30.530 28.712 1.818 RESID 153 (K): N 127.339 127.339 122.243 5.096 RESID 153 (K): HA 4.372 4.372 4.492 -0.120 RESID 153 (K): CA 18.318 18.318 56.182 -37.864 RESID 153 (K): CB 32.582 32.582 31.265 1.317 RESID 153 (K): H 8.616 8.616 8.596 0.020 RESID 154 (L): N 124.669 124.669 119.477 5.192 RESID 154 (L): HA 4.658 4.658 4.928 -0.270 RESID 154 (L): CA 15.583 15.583 51.618 -36.035 RESID 154 (L): CB 41.617 41.617 41.467 0.151 RESID 154 (L): H 8.346 8.346 7.499 0.847 RESID 155 (P): HA 4.679 4.679 4.652 0.027 RESID 155 (P): CA 23.589 23.589 61.365 -37.776 RESID 155 (P): CB 30.367 30.367 31.211 -0.844 RESID 156 (P): HA 4.578 4.578 4.553 0.025 RESID 156 (P): CA 25.872 25.872 63.003 -37.131 RESID 156 (P): CB 31.742 31.742 31.096 0.646 RESID 157 (Q): N 125.254 125.254 124.570 0.684 RESID 157 (Q): HA 4.671 4.671 4.599 0.072 RESID 157 (Q): CA 14.236 14.236 53.444 -39.209 RESID 157 (Q): CB 29.793 29.793 27.823 1.970 RESID 157 (Q): H 9.106 9.106 8.331 0.775 RESID 158 (P): HA 4.444 4.444 4.410 0.034 RESID 158 (P): CA 24.741 24.741 62.860 -38.119 RESID 158 (P): CB 32.040 32.040 31.990 0.050 RESID 159 (K): N 122.637 122.637 124.106 -1.469 RESID 159 (K): HA 4.024 4.024 4.261 -0.237 RESID 159 (K): CA 19.790 19.790 56.124 -36.334 RESID 159 (K): CB 33.241 33.241 31.949 1.292 RESID 159 (K): H 8.383 8.383 8.367 0.016 RESID 160 (K): N 121.549 121.549 124.050 -2.501 RESID 160 (K): HA 4.504 4.504 4.251 0.253 RESID 160 (K): CA 16.197 16.197 55.604 -39.407 RESID 160 (K): CB 35.359 35.359 33.386 1.972 RESID 160 (K): H 8.116 8.116 8.191 -0.075 RESID 161 (C): C 128.764 128.764 176.285 -47.521 RESID 161 (C): CA 22.259 22.259 59.304 -37.045 RESID 161 (C): CB 29.707 29.707 27.549 2.158 RESID 162 (H): N 127.527 127.527 126.147 1.380 RESID 162 (H): HA 4.698 4.698 4.450 0.248 RESID 162 (H): CA 20.554 20.554 57.472 -36.918 RESID 162 (H): CB 31.866 31.866 29.003 2.862 RESID 162 (H): H 8.420 8.420 8.796 -0.376 RESID 163 (F): N 121.900 121.900 118.205 3.695 RESID 163 (F): HA 4.776 4.776 4.683 0.093 RESID 163 (F): CA 22.952 22.952 58.884 -35.932 RESID 163 (F): CB 40.608 40.608 41.489 -0.881 RESID 163 (F): H 9.692 9.692 7.622 2.070 RESID 164 (C): C 118.605 118.605 174.866 -56.261 RESID 164 (C): CA 21.016 21.016 57.357 -36.341 RESID 164 (C): CB 33.385 33.385 29.243 4.142 RESID 165 (Q): N 116.100 116.100 118.596 -2.496 RESID 165 (Q): HA 4.039 4.039 4.025 0.014 RESID 165 (Q): CA 20.209 20.209 56.872 -36.663 RESID 165 (Q): CB 25.647 25.647 25.983 -0.336 RESID 165 (Q): H 8.225 8.225 8.489 -0.264 RESID 166 (S): N 115.531 115.531 114.631 0.900 RESID 166 (S): HA 4.369 4.369 4.520 -0.151 RESID 166 (S): CA 20.875 20.875 57.920 -37.045 RESID 166 (S): CB 27.053 27.053 63.363 -36.310 RESID 166 (S): H 8.174 8.174 7.387 0.787 RESID 167 (I): N 119.139 119.139 124.299 -5.160 RESID 167 (I): HA 4.648 4.648 3.765 0.883 RESID 167 (I): CA 23.636 23.636 63.088 -39.452 RESID 167 (I): CB 38.855 38.855 37.980 0.875 RESID 167 (I): H 8.180 8.180 8.577 -0.397 RESID 168 (S): N 115.414 115.414 115.667 -0.253 RESID 168 (S): HA 4.378 4.378 4.209 0.169 RESID 168 (S): CA 21.235 21.235 59.754 -38.519 RESID 168 (S): CB 26.564 26.564 63.222 -36.658 RESID 168 (S): H 8.578 8.578 8.222 0.356 RESID 169 (H): N 113.925 113.925 115.495 -1.570 RESID 169 (H): HA 4.662 4.662 4.763 -0.101 RESID 169 (H): CA 17.936 17.936 54.409 -36.473 RESID 169 (H): CB 30.037 30.037 30.888 -0.851 RESID 169 (H): H 6.895 6.895 7.120 -0.225 RESID 170 (M): N 116.287 116.287 116.540 -0.253 RESID 170 (M): HA 4.628 4.628 4.762 -0.134 RESID 170 (M): CA 15.843 15.843 53.428 -37.585 RESID 170 (M): CB 35.509 35.509 36.519 -1.010 RESID 170 (M): H 8.205 8.205 8.366 -0.161 RESID 171 (V): N 121.390 121.390 125.114 -3.724 RESID 171 (V): HA 4.690 4.690 3.851 0.839 RESID 171 (V): CA 28.094 28.094 65.350 -37.256 RESID 171 (V): CB 32.225 32.225 31.587 0.638 RESID 171 (V): H 9.582 9.582 8.892 0.690 RESID 172 (A): N 125.175 125.175 121.058 4.117 RESID 172 (A): HA 4.192 4.192 4.228 -0.036 RESID 172 (A): CA 16.763 16.763 54.413 -37.650 RESID 172 (A): CB 18.619 18.619 18.488 0.131 RESID 172 (A): H 9.104 9.104 8.296 0.808 RESID 173 (S): N 110.752 110.752 110.064 0.688 RESID 173 (S): HA 4.678 4.678 4.546 0.132 RESID 173 (S): CA 18.224 18.224 57.419 -39.195 RESID 173 (S): CB 25.940 25.940 64.461 -38.521 RESID 173 (S): H 8.036 8.036 7.911 0.125 RESID 174 (C): C 125.853 125.853 174.368 -48.515 RESID 174 (C): CA 19.867 19.867 57.792 -37.925 RESID 174 (C): CB 31.223 31.223 27.561 3.662 RESID 175 (P): HA 4.410 4.410 4.239 0.171 RESID 175 (P): CA 26.044 26.044 64.497 -38.453 RESID 175 (P): CB 32.170 32.170 31.608 0.562 RESID 176 (L): N 121.682 121.682 119.091 2.591 RESID 176 (L): HA 4.293 4.293 4.200 0.093 RESID 176 (L): CA 18.579 18.579 56.949 -38.370 RESID 176 (L): CB 41.777 41.777 42.151 -0.374 RESID 176 (L): H 8.448 8.448 7.292 1.156 RESID 177 (K): N 121.630 121.630 118.108 3.522 RESID 177 (K): HA 3.292 3.292 3.839 -0.547 RESID 177 (K): CA 19.459 19.459 58.646 -39.187 RESID 177 (K): CB 32.203 32.203 30.405 1.798 RESID 177 (K): H 7.434 7.434 7.762 -0.328 RESID 178 (A): N 121.311 121.311 122.299 -0.988 RESID 178 (A): HA 4.151 4.151 4.065 0.086 RESID 178 (A): CA 15.328 15.328 54.160 -38.832 RESID 178 (A): CB 18.722 18.722 18.634 0.088 RESID 178 (A): H 7.454 7.454 8.139 -0.685 RESID 179 (Q): N 117.386 117.386 113.157 4.229 RESID 179 (Q): HA 4.260 4.260 4.527 -0.267 RESID 179 (Q): CA 18.268 18.268 55.619 -37.351 RESID 179 (Q): CB 29.347 29.347 29.268 0.079 RESID 179 (Q): H 7.724 7.724 7.925 -0.201 RESID 180 (Q): N 119.845 119.845 118.229 1.616 RESID 180 (Q): HA 4.336 4.336 5.074 -0.738 RESID 180 (Q): CA 18.105 18.105 56.128 -38.023 RESID 180 (Q): CB 29.695 29.695 32.024 -2.329 RESID 180 (Q): H 7.990 7.990 7.851 0.139 RESID 181 (G): N 109.618 109.618 107.463 2.155 RESID 181 (G): CA 44.760 44.760 45.270 -0.510 RESID 181 (G): H 8.140 8.140 8.178 -0.038 RESID 182 (P): HA 4.447 4.447 4.332 0.115 RESID 182 (P): CA 25.548 25.548 63.837 -38.289 RESID 182 (P): CB 32.210 32.210 32.398 -0.188 RESID 183 (S): N 115.904 115.904 108.119 7.785 RESID 183 (S): HA 4.451 4.451 4.433 0.018 RESID 183 (S): CA 20.426 20.426 57.412 -36.986 RESID 183 (S): CB 25.923 25.923 64.696 -38.773 RESID 183 (S): H 8.374 8.374 7.508 0.866 RESID 184 (A): N 126.051 126.051 122.391 3.660 RESID 184 (A): HA 4.342 4.342 4.546 -0.204 RESID 184 (A): CA 14.752 14.752 51.651 -36.900 RESID 184 (A): CB 19.335 19.335 20.436 -1.101 RESID 184 (A): H 8.264 8.264 8.400 -0.136 RESID 185 (Q): N 119.425 119.425 120.046 -0.621 RESID 185 (Q): HA 4.348 4.348 4.187 0.161 RESID 185 (Q): CA 17.991 17.991 56.308 -38.317 RESID 185 (Q): CB 29.672 29.672 29.399 0.273 RESID 185 (Q): H 8.239 8.239 7.586 0.653 N HA C CA CB H RESID 126 (G): 1.659 ----- ----- 0.094 ----- -0.113 RESID 127 (K): 0.499 -0.460 ----- -37.299 -3.218 0.352 RESID 128 (S): 2.777 -0.266 ----- -37.344 -38.171 -0.137 RESID 129 (M): 1.238 -0.200 ----- -37.468 -1.024 -0.089 RESID 130 (Q): 2.108 0.021 ----- -38.366 0.125 0.528 RESID 131 (K): 3.456 0.369 ----- -40.028 0.653 -0.496 RESID 132 (R): 4.409 -0.186 ----- -36.892 -1.321 0.556 RESID 133 (R): 2.465 0.002 ----- -38.232 0.724 -0.054 RESID 134 (S): 5.918 -0.304 ----- -37.425 -38.799 0.951 RESID 135 (K): -0.974 -0.278 ----- -36.917 -2.368 -0.400 RESID 136 (G): 1.266 ----- ----- -0.147 ----- 0.372 RESID 137 (D): 2.039 0.288 ----- -39.318 -0.178 -0.105 RESID 138 (R): 0.396 0.042 ----- -38.063 -1.769 0.146 RESID 139 (C): ----- ----- -48.471 -37.991 1.987 ----- RESID 140 (Y): 4.521 0.321 ----- -38.748 0.195 0.307 RESID 141 (N): 6.179 0.259 ----- -36.109 -0.486 2.096 RESID 142 (C): ----- ----- -165.847 -37.322 3.816 ----- RESID 143 (G): 3.210 ----- ----- 1.250 ----- 0.339 RESID 144 (G): 5.613 ----- ----- 0.317 ----- 1.540 RESID 145 (L): 2.125 -0.021 ----- -38.299 1.637 0.179 RESID 146 (D): -5.570 0.053 ----- -38.357 -1.174 0.283 RESID 147 (H): -0.944 -0.359 ----- -36.404 -1.368 -0.007 RESID 148 (H): -0.636 0.053 ----- -40.608 -1.396 0.365 RESID 149 (A): -0.067 0.403 ----- -36.214 -0.497 0.339 RESID 150 (K): 2.923 0.021 ----- -37.002 0.090 0.718 RESID 151 (E): -1.606 0.075 ----- -38.591 -0.263 -0.177 RESID 152 (C): ----- ----- -50.495 -35.672 1.818 ----- RESID 153 (K): 5.096 -0.120 ----- -37.864 1.317 0.020 RESID 154 (L): 5.192 -0.270 ----- -36.035 0.151 0.847 RESID 155 (P): ----- 0.027 ----- -37.776 -0.844 ----- RESID 156 (P): ----- 0.025 ----- -37.131 0.646 ----- RESID 157 (Q): 0.684 0.072 ----- -39.209 1.970 0.775 RESID 158 (P): ----- 0.034 ----- -38.119 0.050 ----- RESID 159 (K): -1.469 -0.237 ----- -36.334 1.292 0.016 RESID 160 (K): -2.501 0.253 ----- -39.407 1.972 -0.075 RESID 161 (C): ----- ----- -47.521 -37.045 2.158 ----- RESID 162 (H): 1.380 0.248 ----- -36.918 2.862 -0.376 RESID 163 (F): 3.695 0.093 ----- -35.932 -0.881 2.070 RESID 164 (C): ----- ----- -56.261 -36.341 4.142 ----- RESID 165 (Q): -2.496 0.014 ----- -36.663 -0.336 -0.264 RESID 166 (S): 0.900 -0.151 ----- -37.045 -36.310 0.787 RESID 167 (I): -5.160 0.883 ----- -39.452 0.875 -0.397 RESID 168 (S): -0.253 0.169 ----- -38.519 -36.658 0.356 RESID 169 (H): -1.570 -0.101 ----- -36.473 -0.851 -0.225 RESID 170 (M): -0.253 -0.134 ----- -37.585 -1.010 -0.161 RESID 171 (V): -3.724 0.839 ----- -37.256 0.638 0.690 RESID 172 (A): 4.117 -0.036 ----- -37.650 0.131 0.808 RESID 173 (S): 0.688 0.132 ----- -39.195 -38.521 0.125 RESID 174 (C): ----- ----- -48.515 -37.925 3.662 ----- RESID 175 (P): ----- 0.171 ----- -38.453 0.562 ----- RESID 176 (L): 2.591 0.093 ----- -38.370 -0.374 1.156 RESID 177 (K): 3.522 -0.547 ----- -39.187 1.798 -0.328 RESID 178 (A): -0.988 0.086 ----- -38.832 0.088 -0.685 RESID 179 (Q): 4.229 -0.267 ----- -37.351 0.079 -0.201 RESID 180 (Q): 1.616 -0.738 ----- -38.023 -2.329 0.139 RESID 181 (G): 2.155 ----- ----- -0.510 ----- -0.038 RESID 182 (P): ----- 0.115 ----- -38.289 -0.188 ----- RESID 183 (S): 7.785 0.018 ----- -36.986 -38.773 0.866 RESID 184 (A): 3.660 -0.204 ----- -36.900 -1.101 -0.136 RESID 185 (Q): -0.621 0.161 ----- -38.317 0.273 0.653 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 49 Average Difference: -1.455 +/- 2.906 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 60 Average Difference: -0.008 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 81.835 ppm Count: 6 Average Difference: 69.518 +/- 47.297 ppm DATA CS_STAT_INFO CA RMS: 36.141 ppm Count: 60 Average Difference: 34.571 +/- 10.626 ppm DATA CS_STAT_INFO CB RMS: 12.602 ppm Count: 55 Average Difference: 3.900 +/- 12.094 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 49 Average Difference: -0.284 +/- 0.600 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.523 -0.241 RESID 126 (G): N 110.154 110.154 106.375 3.779 RESID 126 (G): CA 45.303 45.303 44.123 1.180 RESID 126 (G): H 8.386 8.386 8.273 0.113 RESID 127 (K): N 121.023 121.023 117.677 3.346 RESID 127 (K): HA 4.336 4.336 4.055 0.281 RESID 127 (K): CA 18.291 18.291 57.268 -38.977 RESID 127 (K): CB 33.260 33.260 32.341 0.919 RESID 127 (K): H 8.206 8.206 8.459 -0.253 RESID 128 (S): N 116.873 116.873 112.461 4.412 RESID 128 (S): HA 4.444 4.444 4.742 -0.298 RESID 128 (S): CA 20.485 20.485 58.084 -37.599 RESID 128 (S): CB 25.927 25.927 64.691 -38.764 RESID 128 (S): H 8.355 8.355 8.271 0.084 RESID 129 (M): N 122.532 122.532 120.647 1.885 RESID 129 (M): HA 4.484 4.484 4.729 -0.245 RESID 129 (M): CA 17.534 17.534 55.447 -37.913 RESID 129 (M): CB 32.804 32.804 35.527 -2.723 RESID 129 (M): H 8.418 8.418 8.300 0.118 RESID 130 (Q): N 121.620 121.620 118.612 3.008 RESID 130 (Q): HA 4.294 4.294 4.430 -0.136 RESID 130 (Q): CA 18.060 18.060 55.921 -37.861 RESID 130 (Q): CB 29.580 29.580 30.285 -0.705 RESID 130 (Q): H 8.289 8.289 8.253 0.036 RESID 131 (K): N 123.143 123.143 119.152 3.991 RESID 131 (K): HA 4.280 4.280 4.521 -0.241 RESID 131 (K): CA 18.271 18.271 56.718 -38.447 RESID 131 (K): CB 33.091 33.091 33.595 -0.504 RESID 131 (K): H 8.353 8.353 8.008 0.345 RESID 132 (R): N 122.850 122.850 119.189 3.661 RESID 132 (R): HA 4.300 4.300 4.863 -0.563 RESID 132 (R): CA 18.221 18.221 54.927 -36.706 RESID 132 (R): CB 30.995 30.995 33.216 -2.221 RESID 132 (R): H 8.345 8.345 7.963 0.382 RESID 133 (R): N 123.180 123.180 119.655 3.525 RESID 133 (R): HA 4.309 4.309 4.739 -0.429 RESID 133 (R): CA 18.136 18.136 55.265 -37.129 RESID 133 (R): CB 30.974 30.974 33.410 -2.436 RESID 133 (R): H 8.448 8.448 8.604 -0.156 RESID 134 (S): N 117.456 117.456 115.440 2.016 RESID 134 (S): HA 4.399 4.399 4.825 -0.426 RESID 134 (S): CA 20.483 20.483 57.634 -37.151 RESID 134 (S): CB 25.962 25.962 64.383 -38.422 RESID 134 (S): H 8.374 8.374 8.354 0.020 RESID 135 (K): N 123.370 123.370 121.970 1.400 RESID 135 (K): HA 4.234 4.234 4.307 -0.073 RESID 135 (K): CA 19.024 19.024 56.522 -37.498 RESID 135 (K): CB 32.780 32.780 32.875 -0.095 RESID 135 (K): H 8.217 8.217 8.221 -0.004 RESID 136 (G): N 111.029 111.029 107.904 3.125 RESID 136 (G): CA 45.264 45.264 44.627 0.637 RESID 136 (G): H 8.767 8.767 8.658 0.109 RESID 137 (D): N 120.870 120.870 119.598 1.272 RESID 137 (D): HA 4.570 4.570 4.538 0.032 RESID 137 (D): CA 16.075 16.075 54.303 -38.228 RESID 137 (D): CB 41.218 41.218 41.614 -0.396 RESID 137 (D): H 8.086 8.086 8.550 -0.464 RESID 138 (R): N 118.980 118.980 119.325 -0.345 RESID 138 (R): HA 4.734 4.734 4.372 0.362 RESID 138 (R): CA 16.555 16.555 54.945 -38.390 RESID 138 (R): CB 32.736 32.736 33.984 -1.248 RESID 138 (R): H 8.333 8.333 8.284 0.049 RESID 139 (C): C 127.458 127.458 175.889 -48.431 RESID 139 (C): CA 21.714 21.714 59.557 -37.843 RESID 139 (C): CB 29.858 29.858 27.352 2.506 RESID 140 (Y): N 130.460 130.460 126.194 4.266 RESID 140 (Y): HA 4.745 4.745 4.399 0.346 RESID 140 (Y): CA 19.257 19.257 58.045 -38.788 RESID 140 (Y): CB 37.385 37.385 36.761 0.623 RESID 140 (Y): H 9.104 9.104 8.610 0.494 RESID 141 (N): N 120.993 120.993 115.168 5.825 RESID 141 (N): HA 5.087 5.087 4.888 0.199 RESID 141 (N): CA 18.433 18.433 54.479 -36.046 RESID 141 (N): CB 40.457 40.457 41.206 -0.749 RESID 141 (N): H 9.876 9.876 7.693 2.183 RESID 142 (C): C 8.902 8.902 175.205 -166.303 RESID 142 (C): CA 20.879 20.879 57.835 -36.956 RESID 142 (C): CB 34.421 34.421 30.729 3.692 RESID 143 (G): N 113.706 113.706 110.406 3.300 RESID 143 (G): CA 46.119 46.119 44.714 1.405 RESID 143 (G): H 8.163 8.163 7.811 0.352 RESID 144 (G): N 113.433 113.433 108.392 5.041 RESID 144 (G): CA 43.976 43.976 43.800 0.176 RESID 144 (G): H 9.424 9.424 7.781 1.643 RESID 145 (L): N 119.128 119.128 116.146 2.982 RESID 145 (L): HA 4.573 4.573 4.473 0.100 RESID 145 (L): CA 17.535 17.535 55.411 -37.876 RESID 145 (L): CB 43.767 43.767 42.391 1.376 RESID 145 (L): H 8.344 8.344 8.173 0.171 RESID 146 (D): N 113.621 113.621 118.044 -4.423 RESID 146 (D): HA 4.430 4.430 4.419 0.011 RESID 146 (D): CA 17.034 17.034 55.166 -38.132 RESID 146 (D): CB 39.633 39.633 41.060 -1.427 RESID 146 (D): H 8.496 8.496 8.052 0.444 RESID 147 (H): N 111.576 111.576 112.898 -1.322 RESID 147 (H): HA 4.484 4.484 4.841 -0.357 RESID 147 (H): CA 18.276 18.276 54.536 -36.260 RESID 147 (H): CB 29.991 29.991 31.399 -1.409 RESID 147 (H): H 7.096 7.096 7.091 0.005 RESID 148 (H): N 115.980 115.980 116.361 -0.381 RESID 148 (H): HA 4.815 4.815 4.696 0.119 RESID 148 (H): CA 13.372 13.372 53.967 -40.595 RESID 148 (H): CB 32.707 32.707 33.909 -1.202 RESID 148 (H): H 8.647 8.647 8.064 0.583 RESID 149 (A): N 124.605 124.605 124.566 0.039 RESID 149 (A): HA 4.577 4.577 4.174 0.403 RESID 149 (A): CA 18.666 18.666 54.870 -36.204 RESID 149 (A): CB 18.465 18.465 18.988 -0.523 RESID 149 (A): H 9.235 9.235 8.861 0.374 RESID 150 (K): N 118.194 118.194 115.345 2.849 RESID 150 (K): HA 4.278 4.278 4.288 -0.010 RESID 150 (K): CA 20.701 20.701 58.329 -37.628 RESID 150 (K): CB 31.750 31.750 31.939 -0.189 RESID 150 (K): H 9.124 9.124 8.281 0.843 RESID 151 (E): N 116.342 116.342 117.458 -1.116 RESID 151 (E): HA 4.524 4.524 4.402 0.122 RESID 151 (E): CA 17.290 17.290 55.557 -38.267 RESID 151 (E): CB 30.105 30.105 30.878 -0.773 RESID 151 (E): H 7.885 7.885 8.244 -0.359 RESID 152 (C): C 124.889 124.889 175.682 -50.793 RESID 152 (C): CA 24.859 24.859 60.444 -35.585 RESID 152 (C): CB 30.530 30.530 28.717 1.813 RESID 153 (K): N 127.339 127.339 122.752 4.587 RESID 153 (K): HA 4.372 4.372 4.488 -0.116 RESID 153 (K): CA 18.318 18.318 56.286 -37.968 RESID 153 (K): CB 32.582 32.582 31.685 0.897 RESID 153 (K): H 8.616 8.616 8.669 -0.053 RESID 154 (L): N 124.669 124.669 119.178 5.491 RESID 154 (L): HA 4.658 4.658 4.899 -0.241 RESID 154 (L): CA 15.583 15.583 51.551 -35.968 RESID 154 (L): CB 41.617 41.617 41.369 0.248 RESID 154 (L): H 8.346 8.346 7.435 0.911 RESID 155 (P): HA 4.679 4.679 4.579 0.100 RESID 155 (P): CA 23.589 23.589 61.518 -37.929 RESID 155 (P): CB 30.367 30.367 30.894 -0.527 RESID 156 (P): HA 4.578 4.578 4.550 0.028 RESID 156 (P): CA 25.872 25.872 62.784 -36.912 RESID 156 (P): CB 31.742 31.742 31.361 0.381 RESID 157 (Q): N 125.254 125.254 123.825 1.429 RESID 157 (Q): HA 4.671 4.671 4.639 0.032 RESID 157 (Q): CA 14.236 14.236 53.341 -39.105 RESID 157 (Q): CB 29.793 29.793 27.999 1.794 RESID 157 (Q): H 9.106 9.106 8.584 0.522 RESID 158 (P): HA 4.444 4.444 4.514 -0.070 RESID 158 (P): CA 24.741 24.741 62.719 -37.978 RESID 158 (P): CB 32.040 32.040 32.187 -0.147 RESID 159 (K): N 122.637 122.637 122.910 -0.273 RESID 159 (K): HA 4.024 4.024 4.407 -0.383 RESID 159 (K): CA 19.790 19.790 56.153 -36.363 RESID 159 (K): CB 33.241 33.241 32.934 0.307 RESID 159 (K): H 8.383 8.383 8.422 -0.039 RESID 160 (K): N 121.549 121.549 120.857 0.692 RESID 160 (K): HA 4.504 4.504 4.392 0.112 RESID 160 (K): CA 16.197 16.197 54.607 -38.410 RESID 160 (K): CB 35.359 35.359 35.118 0.241 RESID 160 (K): H 8.116 8.116 8.152 -0.036 RESID 161 (C): C 128.764 128.764 176.514 -47.750 RESID 161 (C): CA 22.259 22.259 58.957 -36.698 RESID 161 (C): CB 29.707 29.707 27.799 1.908 RESID 162 (H): N 127.527 127.527 124.939 2.588 RESID 162 (H): HA 4.698 4.698 4.457 0.241 RESID 162 (H): CA 20.554 20.554 57.042 -36.488 RESID 162 (H): CB 31.866 31.866 28.671 3.195 RESID 162 (H): H 8.420 8.420 8.649 -0.229 RESID 163 (F): N 121.900 121.900 116.736 5.164 RESID 163 (F): HA 4.776 4.776 4.796 -0.020 RESID 163 (F): CA 22.952 22.952 59.140 -36.188 RESID 163 (F): CB 40.608 40.608 42.512 -1.904 RESID 163 (F): H 9.692 9.692 7.619 2.073 RESID 164 (C): C 118.605 118.605 174.933 -56.328 RESID 164 (C): CA 21.016 21.016 56.834 -35.818 RESID 164 (C): CB 33.385 33.385 28.943 4.442 RESID 165 (Q): N 116.100 116.100 117.828 -1.728 RESID 165 (Q): HA 4.039 4.039 4.043 -0.004 RESID 165 (Q): CA 20.209 20.209 57.043 -36.834 RESID 165 (Q): CB 25.647 25.647 25.866 -0.219 RESID 165 (Q): H 8.225 8.225 8.462 -0.237 RESID 166 (S): N 115.531 115.531 114.460 1.071 RESID 166 (S): HA 4.369 4.369 4.564 -0.195 RESID 166 (S): CA 20.875 20.875 57.771 -36.896 RESID 166 (S): CB 27.053 27.053 63.535 -36.482 RESID 166 (S): H 8.174 8.174 7.406 0.768 RESID 167 (I): N 119.139 119.139 124.128 -4.989 RESID 167 (I): HA 4.648 4.648 3.850 0.798 RESID 167 (I): CA 23.636 23.636 62.905 -39.269 RESID 167 (I): CB 38.855 38.855 37.972 0.883 RESID 167 (I): H 8.180 8.180 8.631 -0.451 RESID 168 (S): N 115.414 115.414 115.826 -0.412 RESID 168 (S): HA 4.378 4.378 4.199 0.179 RESID 168 (S): CA 21.235 21.235 59.764 -38.529 RESID 168 (S): CB 26.564 26.564 63.183 -36.619 RESID 168 (S): H 8.578 8.578 8.242 0.336 RESID 169 (H): N 113.925 113.925 115.620 -1.695 RESID 169 (H): HA 4.662 4.662 4.762 -0.100 RESID 169 (H): CA 17.936 17.936 54.419 -36.483 RESID 169 (H): CB 30.037 30.037 30.816 -0.778 RESID 169 (H): H 6.895 6.895 7.096 -0.201 RESID 170 (M): N 116.287 116.287 116.373 -0.086 RESID 170 (M): HA 4.628 4.628 4.745 -0.117 RESID 170 (M): CA 15.843 15.843 53.540 -37.697 RESID 170 (M): CB 35.509 35.509 36.715 -1.206 RESID 170 (M): H 8.205 8.205 8.345 -0.140 RESID 171 (V): N 121.390 121.390 125.006 -3.616 RESID 171 (V): HA 4.690 4.690 3.834 0.856 RESID 171 (V): CA 28.094 28.094 65.394 -37.300 RESID 171 (V): CB 32.225 32.225 31.565 0.660 RESID 171 (V): H 9.582 9.582 8.871 0.711 RESID 172 (A): N 125.175 125.175 120.561 4.614 RESID 172 (A): HA 4.192 4.192 4.210 -0.018 RESID 172 (A): CA 16.763 16.763 54.119 -37.356 RESID 172 (A): CB 18.619 18.619 18.547 0.072 RESID 172 (A): H 9.104 9.104 8.328 0.776 RESID 173 (S): N 110.752 110.752 110.448 0.304 RESID 173 (S): HA 4.678 4.678 4.546 0.132 RESID 173 (S): CA 18.224 18.224 57.467 -39.243 RESID 173 (S): CB 25.940 25.940 64.379 -38.439 RESID 173 (S): H 8.036 8.036 7.954 0.082 RESID 174 (C): C 125.853 125.853 174.393 -48.540 RESID 174 (C): CA 19.867 19.867 57.804 -37.937 RESID 174 (C): CB 31.223 31.223 27.512 3.711 RESID 175 (P): HA 4.410 4.410 4.228 0.182 RESID 175 (P): CA 26.044 26.044 64.617 -38.573 RESID 175 (P): CB 32.170 32.170 31.569 0.601 RESID 176 (L): N 121.682 121.682 119.030 2.652 RESID 176 (L): HA 4.293 4.293 4.183 0.110 RESID 176 (L): CA 18.579 18.579 57.044 -38.465 RESID 176 (L): CB 41.777 41.777 42.106 -0.329 RESID 176 (L): H 8.448 8.448 7.314 1.134 RESID 177 (K): N 121.630 121.630 118.578 3.052 RESID 177 (K): HA 3.292 3.292 3.856 -0.564 RESID 177 (K): CA 19.459 19.459 58.742 -39.283 RESID 177 (K): CB 32.203 32.203 30.453 1.750 RESID 177 (K): H 7.434 7.434 7.635 -0.201 RESID 178 (A): N 121.311 121.311 120.993 0.318 RESID 178 (A): HA 4.151 4.151 4.023 0.128 RESID 178 (A): CA 15.328 15.328 54.016 -38.688 RESID 178 (A): CB 18.722 18.722 18.687 0.035 RESID 178 (A): H 7.454 7.454 7.471 -0.017 RESID 179 (Q): N 117.386 117.386 112.485 4.901 RESID 179 (Q): HA 4.260 4.260 4.515 -0.255 RESID 179 (Q): CA 18.268 18.268 55.537 -37.269 RESID 179 (Q): CB 29.347 29.347 29.424 -0.077 RESID 179 (Q): H 7.724 7.724 7.997 -0.273 RESID 180 (Q): N 119.845 119.845 117.703 2.142 RESID 180 (Q): HA 4.336 4.336 4.640 -0.304 RESID 180 (Q): CA 18.105 18.105 55.963 -37.858 RESID 180 (Q): CB 29.695 29.695 31.707 -2.013 RESID 180 (Q): H 7.990 7.990 7.791 0.199 RESID 181 (G): N 109.618 109.618 107.983 1.635 RESID 181 (G): CA 44.760 44.760 45.328 -0.568 RESID 181 (G): H 8.140 8.140 8.207 -0.067 RESID 182 (P): HA 4.447 4.447 4.319 0.128 RESID 182 (P): CA 25.548 25.548 63.527 -37.979 RESID 182 (P): CB 32.210 32.210 32.050 0.160 RESID 183 (S): N 115.904 115.904 113.473 2.431 RESID 183 (S): HA 4.451 4.451 4.150 0.301 RESID 183 (S): CA 20.426 20.426 59.953 -39.527 RESID 183 (S): CB 25.923 25.923 62.329 -36.406 RESID 183 (S): H 8.374 8.374 8.815 -0.441 RESID 184 (A): N 126.051 126.051 120.524 5.527 RESID 184 (A): HA 4.342 4.342 4.308 0.034 RESID 184 (A): CA 14.752 14.752 51.905 -37.153 RESID 184 (A): CB 19.335 19.335 19.608 -0.273 RESID 184 (A): H 8.264 8.264 7.471 0.793 RESID 185 (Q): N 119.425 119.425 117.485 1.940 RESID 185 (Q): HA 4.348 4.348 3.891 0.457 RESID 185 (Q): CA 17.991 17.991 56.793 -38.802 RESID 185 (Q): CB 29.672 29.672 27.944 1.728 RESID 185 (Q): H 8.239 8.239 8.301 -0.062 N HA C CA CB H RESID 126 (G): 3.779 ----- ----- 1.180 ----- 0.113 RESID 127 (K): 3.346 0.281 ----- -38.977 0.919 -0.253 RESID 128 (S): 4.412 -0.298 ----- -37.599 -38.764 0.084 RESID 129 (M): 1.885 -0.245 ----- -37.913 -2.723 0.118 RESID 130 (Q): 3.008 -0.136 ----- -37.861 -0.705 0.036 RESID 131 (K): 3.991 -0.241 ----- -38.447 -0.504 0.345 RESID 132 (R): 3.661 -0.563 ----- -36.706 -2.221 0.382 RESID 133 (R): 3.525 -0.429 ----- -37.129 -2.436 -0.156 RESID 134 (S): 2.016 -0.426 ----- -37.151 -38.422 0.020 RESID 135 (K): 1.400 -0.073 ----- -37.498 -0.095 -0.004 RESID 136 (G): 3.125 ----- ----- 0.637 ----- 0.109 RESID 137 (D): 1.272 0.032 ----- -38.228 -0.396 -0.464 RESID 138 (R): -0.345 0.362 ----- -38.390 -1.248 0.049 RESID 139 (C): ----- ----- -48.431 -37.843 2.506 ----- RESID 140 (Y): 4.266 0.346 ----- -38.788 0.623 0.494 RESID 141 (N): 5.825 0.199 ----- -36.046 -0.749 2.183 RESID 142 (C): ----- ----- -166.303 -36.956 3.692 ----- RESID 143 (G): 3.300 ----- ----- 1.405 ----- 0.352 RESID 144 (G): 5.041 ----- ----- 0.176 ----- 1.643 RESID 145 (L): 2.982 0.100 ----- -37.876 1.376 0.171 RESID 146 (D): -4.423 0.011 ----- -38.132 -1.427 0.444 RESID 147 (H): -1.322 -0.357 ----- -36.260 -1.409 0.005 RESID 148 (H): -0.381 0.119 ----- -40.595 -1.202 0.583 RESID 149 (A): 0.039 0.403 ----- -36.204 -0.523 0.374 RESID 150 (K): 2.849 -0.010 ----- -37.628 -0.189 0.843 RESID 151 (E): -1.116 0.122 ----- -38.267 -0.773 -0.359 RESID 152 (C): ----- ----- -50.793 -35.585 1.813 ----- RESID 153 (K): 4.587 -0.116 ----- -37.968 0.897 -0.053 RESID 154 (L): 5.491 -0.241 ----- -35.968 0.248 0.911 RESID 155 (P): ----- 0.100 ----- -37.929 -0.527 ----- RESID 156 (P): ----- 0.028 ----- -36.912 0.381 ----- RESID 157 (Q): 1.429 0.032 ----- -39.105 1.794 0.522 RESID 158 (P): ----- -0.070 ----- -37.978 -0.147 ----- RESID 159 (K): -0.273 -0.383 ----- -36.363 0.307 -0.039 RESID 160 (K): 0.692 0.112 ----- -38.410 0.241 -0.036 RESID 161 (C): ----- ----- -47.750 -36.698 1.908 ----- RESID 162 (H): 2.588 0.241 ----- -36.488 3.195 -0.229 RESID 163 (F): 5.164 -0.020 ----- -36.188 -1.904 2.073 RESID 164 (C): ----- ----- -56.328 -35.818 4.442 ----- RESID 165 (Q): -1.728 -0.004 ----- -36.834 -0.219 -0.237 RESID 166 (S): 1.071 -0.195 ----- -36.896 -36.482 0.768 RESID 167 (I): -4.989 0.798 ----- -39.269 0.883 -0.451 RESID 168 (S): -0.412 0.179 ----- -38.529 -36.619 0.336 RESID 169 (H): -1.695 -0.100 ----- -36.483 -0.778 -0.201 RESID 170 (M): -0.086 -0.117 ----- -37.697 -1.206 -0.140 RESID 171 (V): -3.616 0.856 ----- -37.300 0.660 0.711 RESID 172 (A): 4.614 -0.018 ----- -37.356 0.072 0.776 RESID 173 (S): 0.304 0.132 ----- -39.243 -38.439 0.082 RESID 174 (C): ----- ----- -48.540 -37.937 3.711 ----- RESID 175 (P): ----- 0.182 ----- -38.573 0.601 ----- RESID 176 (L): 2.652 0.110 ----- -38.465 -0.329 1.134 RESID 177 (K): 3.052 -0.564 ----- -39.283 1.750 -0.201 RESID 178 (A): 0.318 0.128 ----- -38.688 0.035 -0.017 RESID 179 (Q): 4.901 -0.255 ----- -37.269 -0.077 -0.273 RESID 180 (Q): 2.142 -0.304 ----- -37.858 -2.013 0.199 RESID 181 (G): 1.635 ----- ----- -0.568 ----- -0.067 RESID 182 (P): ----- 0.128 ----- -37.979 0.160 ----- RESID 183 (S): 2.431 0.301 ----- -39.527 -36.406 -0.441 RESID 184 (A): 5.527 0.034 ----- -37.153 -0.273 0.793 RESID 185 (Q): 1.940 0.457 ----- -38.802 1.728 -0.062 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 49 Average Difference: -1.834 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 60 Average Difference: 0.001 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 82.048 ppm Count: 6 Average Difference: 69.691 +/- 47.435 ppm DATA CS_STAT_INFO CA RMS: 36.102 ppm Count: 60 Average Difference: 34.504 +/- 10.714 ppm DATA CS_STAT_INFO CB RMS: 12.488 ppm Count: 55 Average Difference: 3.914 +/- 11.968 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 49 Average Difference: -0.265 +/- 0.585 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 3.853 0.429 RESID 126 (G): N 110.154 110.154 105.108 5.046 RESID 126 (G): CA 45.303 45.303 44.519 0.784 RESID 126 (G): H 8.386 8.386 8.258 0.128 RESID 127 (K): N 121.023 121.023 118.942 2.081 RESID 127 (K): HA 4.336 4.336 4.413 -0.077 RESID 127 (K): CA 18.291 18.291 56.748 -38.457 RESID 127 (K): CB 33.260 33.260 33.024 0.236 RESID 127 (K): H 8.206 8.206 7.423 0.783 RESID 128 (S): N 116.873 116.873 115.789 1.084 RESID 128 (S): HA 4.444 4.444 4.657 -0.213 RESID 128 (S): CA 20.485 20.485 57.904 -37.419 RESID 128 (S): CB 25.927 25.927 64.657 -38.730 RESID 128 (S): H 8.355 8.355 8.533 -0.178 RESID 129 (M): N 122.532 122.532 120.549 1.983 RESID 129 (M): HA 4.484 4.484 4.729 -0.245 RESID 129 (M): CA 17.534 17.534 54.769 -37.235 RESID 129 (M): CB 32.804 32.804 33.666 -0.862 RESID 129 (M): H 8.418 8.418 8.507 -0.089 RESID 130 (Q): N 121.620 121.620 119.993 1.627 RESID 130 (Q): HA 4.294 4.294 4.360 -0.066 RESID 130 (Q): CA 18.060 18.060 56.435 -38.375 RESID 130 (Q): CB 29.580 29.580 29.696 -0.116 RESID 130 (Q): H 8.289 8.289 7.779 0.510 RESID 131 (K): N 123.143 123.143 119.910 3.233 RESID 131 (K): HA 4.280 4.280 4.663 -0.383 RESID 131 (K): CA 18.271 18.271 54.937 -36.666 RESID 131 (K): CB 33.091 33.091 33.271 -0.180 RESID 131 (K): H 8.353 8.353 8.652 -0.299 RESID 132 (R): N 122.850 122.850 120.717 2.133 RESID 132 (R): HA 4.300 4.300 4.027 0.273 RESID 132 (R): CA 18.221 18.221 58.561 -40.340 RESID 132 (R): CB 30.995 30.995 30.653 0.342 RESID 132 (R): H 8.345 8.345 8.575 -0.230 RESID 133 (R): N 123.180 123.180 114.445 8.735 RESID 133 (R): HA 4.309 4.309 4.921 -0.612 RESID 133 (R): CA 18.136 18.136 56.037 -37.901 RESID 133 (R): CB 30.974 30.974 31.536 -0.562 RESID 133 (R): H 8.448 8.448 7.686 0.762 RESID 134 (S): N 117.456 117.456 115.748 1.708 RESID 134 (S): HA 4.399 4.399 4.535 -0.136 RESID 134 (S): CA 20.483 20.483 58.462 -37.979 RESID 134 (S): CB 25.962 25.962 65.390 -39.428 RESID 134 (S): H 8.374 8.374 9.426 -1.052 RESID 135 (K): N 123.370 123.370 121.936 1.434 RESID 135 (K): HA 4.234 4.234 4.441 -0.207 RESID 135 (K): CA 19.024 19.024 56.731 -37.707 RESID 135 (K): CB 32.780 32.780 34.468 -1.688 RESID 135 (K): H 8.217 8.217 7.690 0.527 RESID 136 (G): N 111.029 111.029 111.409 -0.380 RESID 136 (G): CA 45.264 45.264 45.287 -0.023 RESID 136 (G): H 8.767 8.767 8.479 0.288 RESID 137 (D): N 120.870 120.870 119.664 1.206 RESID 137 (D): HA 4.570 4.570 4.629 -0.059 RESID 137 (D): CA 16.075 16.075 54.721 -38.646 RESID 137 (D): CB 41.218 41.218 41.532 -0.314 RESID 137 (D): H 8.086 8.086 8.271 -0.185 RESID 138 (R): N 118.980 118.980 118.107 0.873 RESID 138 (R): HA 4.734 4.734 4.642 0.092 RESID 138 (R): CA 16.555 16.555 54.596 -38.041 RESID 138 (R): CB 32.736 32.736 34.116 -1.380 RESID 138 (R): H 8.333 8.333 8.539 -0.206 RESID 139 (C): C 127.458 127.458 175.949 -48.491 RESID 139 (C): CA 21.714 21.714 59.461 -37.747 RESID 139 (C): CB 29.858 29.858 27.514 2.344 RESID 140 (Y): N 130.460 130.460 125.790 4.670 RESID 140 (Y): HA 4.745 4.745 4.406 0.339 RESID 140 (Y): CA 19.257 19.257 57.834 -38.577 RESID 140 (Y): CB 37.385 37.385 37.029 0.356 RESID 140 (Y): H 9.104 9.104 8.736 0.368 RESID 141 (N): N 120.993 120.993 114.945 6.048 RESID 141 (N): HA 5.087 5.087 4.879 0.208 RESID 141 (N): CA 18.433 18.433 54.221 -35.788 RESID 141 (N): CB 40.457 40.457 41.003 -0.546 RESID 141 (N): H 9.876 9.876 7.765 2.111 RESID 142 (C): C 8.902 8.902 174.834 -165.932 RESID 142 (C): CA 20.879 20.879 58.054 -37.175 RESID 142 (C): CB 34.421 34.421 30.832 3.589 RESID 143 (G): N 113.706 113.706 110.370 3.336 RESID 143 (G): CA 46.119 46.119 44.802 1.317 RESID 143 (G): H 8.163 8.163 7.836 0.327 RESID 144 (G): N 113.433 113.433 108.165 5.268 RESID 144 (G): CA 43.976 43.976 43.634 0.342 RESID 144 (G): H 9.424 9.424 7.910 1.514 RESID 145 (L): N 119.128 119.128 117.233 1.895 RESID 145 (L): HA 4.573 4.573 4.564 0.009 RESID 145 (L): CA 17.535 17.535 55.834 -38.299 RESID 145 (L): CB 43.767 43.767 42.129 1.638 RESID 145 (L): H 8.344 8.344 8.163 0.181 RESID 146 (D): N 113.621 113.621 119.232 -5.611 RESID 146 (D): HA 4.430 4.430 4.380 0.050 RESID 146 (D): CA 17.034 17.034 55.277 -38.243 RESID 146 (D): CB 39.633 39.633 40.830 -1.196 RESID 146 (D): H 8.496 8.496 8.194 0.302 RESID 147 (H): N 111.576 111.576 112.124 -0.548 RESID 147 (H): HA 4.484 4.484 4.750 -0.266 RESID 147 (H): CA 18.276 18.276 54.631 -36.355 RESID 147 (H): CB 29.991 29.991 31.180 -1.189 RESID 147 (H): H 7.096 7.096 7.093 0.003 RESID 148 (H): N 115.980 115.980 116.330 -0.350 RESID 148 (H): HA 4.815 4.815 4.743 0.072 RESID 148 (H): CA 13.372 13.372 54.218 -40.846 RESID 148 (H): CB 32.707 32.707 33.957 -1.250 RESID 148 (H): H 8.647 8.647 8.015 0.632 RESID 149 (A): N 124.605 124.605 124.467 0.138 RESID 149 (A): HA 4.577 4.577 4.196 0.381 RESID 149 (A): CA 18.666 18.666 54.826 -36.160 RESID 149 (A): CB 18.465 18.465 18.998 -0.534 RESID 149 (A): H 9.235 9.235 8.881 0.354 RESID 150 (K): N 118.194 118.194 115.384 2.810 RESID 150 (K): HA 4.278 4.278 4.284 -0.006 RESID 150 (K): CA 20.701 20.701 58.307 -37.606 RESID 150 (K): CB 31.750 31.750 31.850 -0.100 RESID 150 (K): H 9.124 9.124 8.261 0.863 RESID 151 (E): N 116.342 116.342 118.256 -1.914 RESID 151 (E): HA 4.524 4.524 4.450 0.074 RESID 151 (E): CA 17.290 17.290 56.056 -38.766 RESID 151 (E): CB 30.105 30.105 30.557 -0.452 RESID 151 (E): H 7.885 7.885 8.033 -0.148 RESID 152 (C): C 124.889 124.889 175.238 -50.349 RESID 152 (C): CA 24.859 24.859 60.261 -35.402 RESID 152 (C): CB 30.530 30.530 28.628 1.902 RESID 153 (K): N 127.339 127.339 122.112 5.227 RESID 153 (K): HA 4.372 4.372 4.524 -0.152 RESID 153 (K): CA 18.318 18.318 56.278 -37.960 RESID 153 (K): CB 32.582 32.582 31.810 0.772 RESID 153 (K): H 8.616 8.616 8.690 -0.074 RESID 154 (L): N 124.669 124.669 119.586 5.083 RESID 154 (L): HA 4.658 4.658 4.922 -0.264 RESID 154 (L): CA 15.583 15.583 51.672 -36.089 RESID 154 (L): CB 41.617 41.617 41.385 0.233 RESID 154 (L): H 8.346 8.346 7.486 0.860 RESID 155 (P): HA 4.679 4.679 4.677 0.002 RESID 155 (P): CA 23.589 23.589 61.407 -37.819 RESID 155 (P): CB 30.367 30.367 31.327 -0.960 RESID 156 (P): HA 4.578 4.578 4.554 0.024 RESID 156 (P): CA 25.872 25.872 62.912 -37.040 RESID 156 (P): CB 31.742 31.742 31.313 0.429 RESID 157 (Q): N 125.254 125.254 124.287 0.967 RESID 157 (Q): HA 4.671 4.671 4.580 0.091 RESID 157 (Q): CA 14.236 14.236 53.526 -39.290 RESID 157 (Q): CB 29.793 29.793 28.030 1.762 RESID 157 (Q): H 9.106 9.106 8.112 0.994 RESID 158 (P): HA 4.444 4.444 4.477 -0.033 RESID 158 (P): CA 24.741 24.741 62.587 -37.846 RESID 158 (P): CB 32.040 32.040 32.235 -0.195 RESID 159 (K): N 122.637 122.637 123.923 -1.286 RESID 159 (K): HA 4.024 4.024 4.277 -0.253 RESID 159 (K): CA 19.790 19.790 56.038 -36.248 RESID 159 (K): CB 33.241 33.241 31.627 1.614 RESID 159 (K): H 8.383 8.383 8.454 -0.071 RESID 160 (K): N 121.549 121.549 123.885 -2.336 RESID 160 (K): HA 4.504 4.504 4.216 0.288 RESID 160 (K): CA 16.197 16.197 55.761 -39.564 RESID 160 (K): CB 35.359 35.359 33.292 2.067 RESID 160 (K): H 8.116 8.116 8.025 0.091 RESID 161 (C): C 128.764 128.764 176.274 -47.510 RESID 161 (C): CA 22.259 22.259 59.327 -37.068 RESID 161 (C): CB 29.707 29.707 27.545 2.162 RESID 162 (H): N 127.527 127.527 127.181 0.346 RESID 162 (H): HA 4.698 4.698 4.472 0.226 RESID 162 (H): CA 20.554 20.554 57.381 -36.827 RESID 162 (H): CB 31.866 31.866 28.723 3.143 RESID 162 (H): H 8.420 8.420 8.878 -0.458 RESID 163 (F): N 121.900 121.900 117.759 4.141 RESID 163 (F): HA 4.776 4.776 4.782 -0.006 RESID 163 (F): CA 22.952 22.952 59.415 -36.463 RESID 163 (F): CB 40.608 40.608 41.387 -0.779 RESID 163 (F): H 9.692 9.692 7.573 2.119 RESID 164 (C): C 118.605 118.605 175.006 -56.401 RESID 164 (C): CA 21.016 21.016 57.327 -36.311 RESID 164 (C): CB 33.385 33.385 29.110 4.275 RESID 165 (Q): N 116.100 116.100 117.588 -1.488 RESID 165 (Q): HA 4.039 4.039 4.053 -0.014 RESID 165 (Q): CA 20.209 20.209 57.112 -36.903 RESID 165 (Q): CB 25.647 25.647 25.868 -0.221 RESID 165 (Q): H 8.225 8.225 8.470 -0.245 RESID 166 (S): N 115.531 115.531 114.802 0.729 RESID 166 (S): HA 4.369 4.369 4.504 -0.135 RESID 166 (S): CA 20.875 20.875 58.069 -37.194 RESID 166 (S): CB 27.053 27.053 63.242 -36.189 RESID 166 (S): H 8.174 8.174 7.375 0.799 RESID 167 (I): N 119.139 119.139 124.330 -5.191 RESID 167 (I): HA 4.648 4.648 3.785 0.863 RESID 167 (I): CA 23.636 23.636 62.719 -39.083 RESID 167 (I): CB 38.855 38.855 37.888 0.967 RESID 167 (I): H 8.180 8.180 8.560 -0.380 RESID 168 (S): N 115.414 115.414 115.363 0.051 RESID 168 (S): HA 4.378 4.378 4.222 0.156 RESID 168 (S): CA 21.235 21.235 60.178 -38.943 RESID 168 (S): CB 26.564 26.564 63.401 -36.837 RESID 168 (S): H 8.578 8.578 8.125 0.453 RESID 169 (H): N 113.925 113.925 113.574 0.351 RESID 169 (H): HA 4.662 4.662 4.763 -0.101 RESID 169 (H): CA 17.936 17.936 54.369 -36.433 RESID 169 (H): CB 30.037 30.037 30.916 -0.879 RESID 169 (H): H 6.895 6.895 7.222 -0.327 RESID 170 (M): N 116.287 116.287 116.456 -0.169 RESID 170 (M): HA 4.628 4.628 4.823 -0.195 RESID 170 (M): CA 15.843 15.843 53.458 -37.614 RESID 170 (M): CB 35.509 35.509 36.605 -1.096 RESID 170 (M): H 8.205 8.205 8.335 -0.130 RESID 171 (V): N 121.390 121.390 124.822 -3.432 RESID 171 (V): HA 4.690 4.690 3.789 0.901 RESID 171 (V): CA 28.094 28.094 65.648 -37.554 RESID 171 (V): CB 32.225 32.225 32.128 0.097 RESID 171 (V): H 9.582 9.582 8.918 0.664 RESID 172 (A): N 125.175 125.175 121.190 3.985 RESID 172 (A): HA 4.192 4.192 4.190 0.002 RESID 172 (A): CA 16.763 16.763 54.081 -37.318 RESID 172 (A): CB 18.619 18.619 18.447 0.172 RESID 172 (A): H 9.104 9.104 8.199 0.905 RESID 173 (S): N 110.752 110.752 110.431 0.321 RESID 173 (S): HA 4.678 4.678 4.515 0.163 RESID 173 (S): CA 18.224 18.224 56.991 -38.767 RESID 173 (S): CB 25.940 25.940 64.574 -38.634 RESID 173 (S): H 8.036 8.036 7.846 0.190 RESID 174 (C): C 125.853 125.853 174.385 -48.532 RESID 174 (C): CA 19.867 19.867 57.781 -37.914 RESID 174 (C): CB 31.223 31.223 27.497 3.726 RESID 175 (P): HA 4.410 4.410 4.236 0.174 RESID 175 (P): CA 26.044 26.044 64.608 -38.564 RESID 175 (P): CB 32.170 32.170 31.587 0.583 RESID 176 (L): N 121.682 121.682 119.074 2.608 RESID 176 (L): HA 4.293 4.293 4.204 0.089 RESID 176 (L): CA 18.579 18.579 56.945 -38.366 RESID 176 (L): CB 41.777 41.777 42.123 -0.346 RESID 176 (L): H 8.448 8.448 7.325 1.123 RESID 177 (K): N 121.630 121.630 119.642 1.988 RESID 177 (K): HA 3.292 3.292 3.864 -0.572 RESID 177 (K): CA 19.459 19.459 58.835 -39.376 RESID 177 (K): CB 32.203 32.203 30.651 1.552 RESID 177 (K): H 7.434 7.434 7.496 -0.062 RESID 178 (A): N 121.311 121.311 122.146 -0.835 RESID 178 (A): HA 4.151 4.151 4.112 0.039 RESID 178 (A): CA 15.328 15.328 54.254 -38.926 RESID 178 (A): CB 18.722 18.722 18.353 0.369 RESID 178 (A): H 7.454 7.454 7.822 -0.368 RESID 179 (Q): N 117.386 117.386 113.507 3.879 RESID 179 (Q): HA 4.260 4.260 4.440 -0.180 RESID 179 (Q): CA 18.268 18.268 55.597 -37.329 RESID 179 (Q): CB 29.347 29.347 29.733 -0.386 RESID 179 (Q): H 7.724 7.724 8.305 -0.581 RESID 180 (Q): N 119.845 119.845 117.910 1.935 RESID 180 (Q): HA 4.336 4.336 4.663 -0.327 RESID 180 (Q): CA 18.105 18.105 55.874 -37.769 RESID 180 (Q): CB 29.695 29.695 31.449 -1.754 RESID 180 (Q): H 7.990 7.990 7.674 0.316 RESID 181 (G): N 109.618 109.618 107.477 2.141 RESID 181 (G): CA 44.760 44.760 45.514 -0.754 RESID 181 (G): H 8.140 8.140 8.182 -0.042 RESID 182 (P): HA 4.447 4.447 4.394 0.053 RESID 182 (P): CA 25.548 25.548 63.694 -38.146 RESID 182 (P): CB 32.210 32.210 32.277 -0.067 RESID 183 (S): N 115.904 115.904 113.164 2.740 RESID 183 (S): HA 4.451 4.451 4.575 -0.124 RESID 183 (S): CA 20.426 20.426 57.267 -36.841 RESID 183 (S): CB 25.923 25.923 64.757 -38.834 RESID 183 (S): H 8.374 8.374 7.370 1.004 RESID 184 (A): N 126.051 126.051 123.616 2.435 RESID 184 (A): HA 4.342 4.342 4.626 -0.284 RESID 184 (A): CA 14.752 14.752 52.395 -37.643 RESID 184 (A): CB 19.335 19.335 19.914 -0.579 RESID 184 (A): H 8.264 8.264 8.616 -0.352 RESID 185 (Q): N 119.425 119.425 117.460 1.965 RESID 185 (Q): HA 4.348 4.348 4.527 -0.179 RESID 185 (Q): CA 17.991 17.991 55.532 -37.541 RESID 185 (Q): CB 29.672 29.672 30.675 -1.003 RESID 185 (Q): H 8.239 8.239 8.133 0.106 N HA C CA CB H RESID 126 (G): 5.046 ----- ----- 0.784 ----- 0.128 RESID 127 (K): 2.081 -0.077 ----- -38.457 0.236 0.783 RESID 128 (S): 1.084 -0.213 ----- -37.419 -38.730 -0.178 RESID 129 (M): 1.983 -0.245 ----- -37.235 -0.862 -0.089 RESID 130 (Q): 1.627 -0.066 ----- -38.375 -0.116 0.510 RESID 131 (K): 3.233 -0.383 ----- -36.666 -0.180 -0.299 RESID 132 (R): 2.133 0.273 ----- -40.340 0.342 -0.230 RESID 133 (R): 8.735 -0.612 ----- -37.901 -0.562 0.762 RESID 134 (S): 1.708 -0.136 ----- -37.979 -39.428 -1.052 RESID 135 (K): 1.434 -0.207 ----- -37.707 -1.688 0.527 RESID 136 (G): -0.380 ----- ----- -0.023 ----- 0.288 RESID 137 (D): 1.206 -0.059 ----- -38.646 -0.314 -0.185 RESID 138 (R): 0.873 0.092 ----- -38.041 -1.380 -0.206 RESID 139 (C): ----- ----- -48.491 -37.747 2.344 ----- RESID 140 (Y): 4.670 0.339 ----- -38.577 0.356 0.368 RESID 141 (N): 6.048 0.208 ----- -35.788 -0.546 2.111 RESID 142 (C): ----- ----- -165.932 -37.175 3.589 ----- RESID 143 (G): 3.336 ----- ----- 1.317 ----- 0.327 RESID 144 (G): 5.268 ----- ----- 0.342 ----- 1.514 RESID 145 (L): 1.895 0.009 ----- -38.299 1.638 0.181 RESID 146 (D): -5.611 0.050 ----- -38.243 -1.196 0.302 RESID 147 (H): -0.548 -0.266 ----- -36.355 -1.189 0.003 RESID 148 (H): -0.350 0.072 ----- -40.846 -1.250 0.632 RESID 149 (A): 0.138 0.381 ----- -36.160 -0.534 0.354 RESID 150 (K): 2.810 -0.006 ----- -37.606 -0.100 0.863 RESID 151 (E): -1.914 0.074 ----- -38.766 -0.452 -0.148 RESID 152 (C): ----- ----- -50.349 -35.402 1.902 ----- RESID 153 (K): 5.227 -0.152 ----- -37.960 0.772 -0.074 RESID 154 (L): 5.083 -0.264 ----- -36.089 0.233 0.860 RESID 155 (P): ----- 0.002 ----- -37.819 -0.960 ----- RESID 156 (P): ----- 0.024 ----- -37.040 0.429 ----- RESID 157 (Q): 0.967 0.091 ----- -39.290 1.762 0.994 RESID 158 (P): ----- -0.033 ----- -37.846 -0.195 ----- RESID 159 (K): -1.286 -0.253 ----- -36.248 1.614 -0.071 RESID 160 (K): -2.336 0.288 ----- -39.564 2.067 0.091 RESID 161 (C): ----- ----- -47.510 -37.068 2.162 ----- RESID 162 (H): 0.346 0.226 ----- -36.827 3.143 -0.458 RESID 163 (F): 4.141 -0.006 ----- -36.463 -0.779 2.119 RESID 164 (C): ----- ----- -56.401 -36.311 4.275 ----- RESID 165 (Q): -1.488 -0.014 ----- -36.903 -0.221 -0.245 RESID 166 (S): 0.729 -0.135 ----- -37.194 -36.189 0.799 RESID 167 (I): -5.191 0.863 ----- -39.083 0.967 -0.380 RESID 168 (S): 0.051 0.156 ----- -38.943 -36.837 0.453 RESID 169 (H): 0.351 -0.101 ----- -36.433 -0.879 -0.327 RESID 170 (M): -0.169 -0.195 ----- -37.614 -1.096 -0.130 RESID 171 (V): -3.432 0.901 ----- -37.554 0.097 0.664 RESID 172 (A): 3.985 0.002 ----- -37.318 0.172 0.905 RESID 173 (S): 0.321 0.163 ----- -38.767 -38.634 0.190 RESID 174 (C): ----- ----- -48.532 -37.914 3.726 ----- RESID 175 (P): ----- 0.174 ----- -38.564 0.583 ----- RESID 176 (L): 2.608 0.089 ----- -38.366 -0.346 1.123 RESID 177 (K): 1.988 -0.572 ----- -39.376 1.552 -0.062 RESID 178 (A): -0.835 0.039 ----- -38.926 0.369 -0.368 RESID 179 (Q): 3.879 -0.180 ----- -37.329 -0.386 -0.581 RESID 180 (Q): 1.935 -0.327 ----- -37.769 -1.754 0.316 RESID 181 (G): 2.141 ----- ----- -0.754 ----- -0.042 RESID 182 (P): ----- 0.053 ----- -38.146 -0.067 ----- RESID 183 (S): 2.740 -0.124 ----- -36.841 -38.834 1.004 RESID 184 (A): 2.435 -0.284 ----- -37.643 -0.579 -0.352 RESID 185 (Q): 1.965 -0.179 ----- -37.541 -1.003 0.106 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 49 Average Difference: -1.483 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 60 Average Difference: -0.020 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 81.867 ppm Count: 6 Average Difference: 69.536 +/- 47.333 ppm DATA CS_STAT_INFO CA RMS: 36.163 ppm Count: 60 Average Difference: 34.580 +/- 10.670 ppm DATA CS_STAT_INFO CB RMS: 12.669 ppm Count: 55 Average Difference: 3.872 +/- 12.174 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 49 Average Difference: -0.282 +/- 0.639 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.718 -0.436 RESID 126 (G): N 110.154 110.154 109.245 0.909 RESID 126 (G): CA 45.303 45.303 44.854 0.449 RESID 126 (G): H 8.386 8.386 8.223 0.163 RESID 127 (K): N 121.023 121.023 119.438 1.585 RESID 127 (K): HA 4.336 4.336 4.583 -0.247 RESID 127 (K): CA 18.291 18.291 56.439 -38.148 RESID 127 (K): CB 33.260 33.260 34.230 -0.970 RESID 127 (K): H 8.206 8.206 8.565 -0.359 RESID 128 (S): N 116.873 116.873 115.128 1.745 RESID 128 (S): HA 4.444 4.444 4.812 -0.368 RESID 128 (S): CA 20.485 20.485 57.634 -37.149 RESID 128 (S): CB 25.927 25.927 64.376 -38.449 RESID 128 (S): H 8.355 8.355 7.747 0.608 RESID 129 (M): N 122.532 122.532 119.995 2.537 RESID 129 (M): HA 4.484 4.484 4.627 -0.143 RESID 129 (M): CA 17.534 17.534 54.565 -37.031 RESID 129 (M): CB 32.804 32.804 34.690 -1.886 RESID 129 (M): H 8.418 8.418 8.257 0.161 RESID 130 (Q): N 121.620 121.620 119.861 1.759 RESID 130 (Q): HA 4.294 4.294 4.179 0.115 RESID 130 (Q): CA 18.060 18.060 56.436 -38.376 RESID 130 (Q): CB 29.580 29.580 29.191 0.389 RESID 130 (Q): H 8.289 8.289 8.339 -0.050 RESID 131 (K): N 123.143 123.143 120.686 2.457 RESID 131 (K): HA 4.280 4.280 4.626 -0.346 RESID 131 (K): CA 18.271 18.271 56.378 -38.107 RESID 131 (K): CB 33.091 33.091 33.000 0.091 RESID 131 (K): H 8.353 8.353 8.551 -0.198 RESID 132 (R): N 122.850 122.850 120.152 2.698 RESID 132 (R): HA 4.300 4.300 4.665 -0.365 RESID 132 (R): CA 18.221 18.221 54.919 -36.698 RESID 132 (R): CB 30.995 30.995 32.875 -1.880 RESID 132 (R): H 8.345 8.345 7.766 0.579 RESID 133 (R): N 123.180 123.180 121.187 1.993 RESID 133 (R): HA 4.309 4.309 4.502 -0.193 RESID 133 (R): CA 18.136 18.136 56.711 -38.575 RESID 133 (R): CB 30.974 30.974 31.073 -0.099 RESID 133 (R): H 8.448 8.448 8.617 -0.169 RESID 134 (S): N 117.456 117.456 115.130 2.326 RESID 134 (S): HA 4.399 4.399 4.563 -0.164 RESID 134 (S): CA 20.483 20.483 58.014 -37.531 RESID 134 (S): CB 25.962 25.962 64.803 -38.841 RESID 134 (S): H 8.374 8.374 8.127 0.247 RESID 135 (K): N 123.370 123.370 123.783 -0.413 RESID 135 (K): HA 4.234 4.234 4.215 0.019 RESID 135 (K): CA 19.024 19.024 56.865 -37.841 RESID 135 (K): CB 32.780 32.780 32.865 -0.085 RESID 135 (K): H 8.217 8.217 8.950 -0.733 RESID 136 (G): N 111.029 111.029 106.897 4.132 RESID 136 (G): CA 45.264 45.264 44.416 0.848 RESID 136 (G): H 8.767 8.767 7.658 1.109 RESID 137 (D): N 120.870 120.870 121.421 -0.551 RESID 137 (D): HA 4.570 4.570 4.598 -0.028 RESID 137 (D): CA 16.075 16.075 55.819 -39.745 RESID 137 (D): CB 41.218 41.218 41.653 -0.435 RESID 137 (D): H 8.086 8.086 7.792 0.294 RESID 138 (R): N 118.980 118.980 119.242 -0.262 RESID 138 (R): HA 4.734 4.734 4.621 0.113 RESID 138 (R): CA 16.555 16.555 54.444 -37.889 RESID 138 (R): CB 32.736 32.736 34.239 -1.503 RESID 138 (R): H 8.333 8.333 8.353 -0.020 RESID 139 (C): C 127.458 127.458 175.831 -48.373 RESID 139 (C): CA 21.714 21.714 59.992 -38.278 RESID 139 (C): CB 29.858 29.858 27.077 2.781 RESID 140 (Y): N 130.460 130.460 126.756 3.704 RESID 140 (Y): HA 4.745 4.745 4.327 0.418 RESID 140 (Y): CA 19.257 19.257 59.530 -40.273 RESID 140 (Y): CB 37.385 37.385 37.485 -0.100 RESID 140 (Y): H 9.104 9.104 8.694 0.410 RESID 141 (N): N 120.993 120.993 116.059 4.934 RESID 141 (N): HA 5.087 5.087 4.737 0.350 RESID 141 (N): CA 18.433 18.433 55.350 -36.917 RESID 141 (N): CB 40.457 40.457 40.023 0.434 RESID 141 (N): H 9.876 9.876 7.777 2.099 RESID 142 (C): C 8.902 8.902 175.229 -166.327 RESID 142 (C): CA 20.879 20.879 57.950 -37.071 RESID 142 (C): CB 34.421 34.421 30.602 3.819 RESID 143 (G): N 113.706 113.706 110.898 2.808 RESID 143 (G): CA 46.119 46.119 44.838 1.281 RESID 143 (G): H 8.163 8.163 8.030 0.133 RESID 144 (G): N 113.433 113.433 107.672 5.761 RESID 144 (G): CA 43.976 43.976 43.823 0.153 RESID 144 (G): H 9.424 9.424 7.592 1.832 RESID 145 (L): N 119.128 119.128 115.193 3.935 RESID 145 (L): HA 4.573 4.573 4.461 0.112 RESID 145 (L): CA 17.535 17.535 55.443 -37.908 RESID 145 (L): CB 43.767 43.767 42.483 1.284 RESID 145 (L): H 8.344 8.344 8.102 0.242 RESID 146 (D): N 113.621 113.621 118.499 -4.878 RESID 146 (D): HA 4.430 4.430 4.429 0.001 RESID 146 (D): CA 17.034 17.034 55.190 -38.156 RESID 146 (D): CB 39.633 39.633 40.929 -1.296 RESID 146 (D): H 8.496 8.496 8.167 0.329 RESID 147 (H): N 111.576 111.576 111.564 0.012 RESID 147 (H): HA 4.484 4.484 4.981 -0.497 RESID 147 (H): CA 18.276 18.276 54.059 -35.783 RESID 147 (H): CB 29.991 29.991 31.208 -1.217 RESID 147 (H): H 7.096 7.096 7.111 -0.015 RESID 148 (H): N 115.980 115.980 116.244 -0.264 RESID 148 (H): HA 4.815 4.815 4.706 0.109 RESID 148 (H): CA 13.372 13.372 54.312 -40.940 RESID 148 (H): CB 32.707 32.707 33.981 -1.274 RESID 148 (H): H 8.647 8.647 8.201 0.446 RESID 149 (A): N 124.605 124.605 123.905 0.700 RESID 149 (A): HA 4.577 4.577 4.243 0.334 RESID 149 (A): CA 18.666 18.666 54.566 -35.900 RESID 149 (A): CB 18.465 18.465 19.161 -0.696 RESID 149 (A): H 9.235 9.235 8.830 0.405 RESID 150 (K): N 118.194 118.194 114.778 3.416 RESID 150 (K): HA 4.278 4.278 4.319 -0.041 RESID 150 (K): CA 20.701 20.701 57.785 -37.084 RESID 150 (K): CB 31.750 31.750 32.073 -0.323 RESID 150 (K): H 9.124 9.124 8.264 0.860 RESID 151 (E): N 116.342 116.342 118.235 -1.893 RESID 151 (E): HA 4.524 4.524 4.479 0.045 RESID 151 (E): CA 17.290 17.290 55.806 -38.516 RESID 151 (E): CB 30.105 30.105 30.598 -0.493 RESID 151 (E): H 7.885 7.885 8.137 -0.252 RESID 152 (C): C 124.889 124.889 175.512 -50.623 RESID 152 (C): CA 24.859 24.859 59.968 -35.109 RESID 152 (C): CB 30.530 30.530 28.780 1.750 RESID 153 (K): N 127.339 127.339 122.166 5.173 RESID 153 (K): HA 4.372 4.372 4.505 -0.133 RESID 153 (K): CA 18.318 18.318 56.254 -37.936 RESID 153 (K): CB 32.582 32.582 31.809 0.773 RESID 153 (K): H 8.616 8.616 8.694 -0.078 RESID 154 (L): N 124.669 124.669 119.617 5.052 RESID 154 (L): HA 4.658 4.658 4.908 -0.250 RESID 154 (L): CA 15.583 15.583 51.654 -36.071 RESID 154 (L): CB 41.617 41.617 41.234 0.383 RESID 154 (L): H 8.346 8.346 7.481 0.865 RESID 155 (P): HA 4.679 4.679 4.583 0.096 RESID 155 (P): CA 23.589 23.589 61.507 -37.918 RESID 155 (P): CB 30.367 30.367 30.887 -0.520 RESID 156 (P): HA 4.578 4.578 4.585 -0.007 RESID 156 (P): CA 25.872 25.872 62.770 -36.898 RESID 156 (P): CB 31.742 31.742 31.250 0.492 RESID 157 (Q): N 125.254 125.254 123.624 1.630 RESID 157 (Q): HA 4.671 4.671 4.624 0.047 RESID 157 (Q): CA 14.236 14.236 53.352 -39.115 RESID 157 (Q): CB 29.793 29.793 27.972 1.821 RESID 157 (Q): H 9.106 9.106 8.455 0.651 RESID 158 (P): HA 4.444 4.444 4.508 -0.064 RESID 158 (P): CA 24.741 24.741 62.542 -37.801 RESID 158 (P): CB 32.040 32.040 32.164 -0.124 RESID 159 (K): N 122.637 122.637 123.368 -0.731 RESID 159 (K): HA 4.024 4.024 4.304 -0.280 RESID 159 (K): CA 19.790 19.790 55.981 -36.191 RESID 159 (K): CB 33.241 33.241 31.421 1.821 RESID 159 (K): H 8.383 8.383 8.472 -0.089 RESID 160 (K): N 121.549 121.549 123.483 -1.934 RESID 160 (K): HA 4.504 4.504 4.149 0.355 RESID 160 (K): CA 16.197 16.197 56.032 -39.836 RESID 160 (K): CB 35.359 35.359 33.174 2.185 RESID 160 (K): H 8.116 8.116 7.986 0.130 RESID 161 (C): C 128.764 128.764 176.267 -47.503 RESID 161 (C): CA 22.259 22.259 59.797 -37.538 RESID 161 (C): CB 29.707 29.707 27.376 2.331 RESID 162 (H): N 127.527 127.527 127.062 0.465 RESID 162 (H): HA 4.698 4.698 4.510 0.188 RESID 162 (H): CA 20.554 20.554 56.947 -36.393 RESID 162 (H): CB 31.866 31.866 28.953 2.913 RESID 162 (H): H 8.420 8.420 8.925 -0.505 RESID 163 (F): N 121.900 121.900 118.534 3.366 RESID 163 (F): HA 4.776 4.776 4.706 0.070 RESID 163 (F): CA 22.952 22.952 58.949 -35.997 RESID 163 (F): CB 40.608 40.608 40.967 -0.359 RESID 163 (F): H 9.692 9.692 7.885 1.807 RESID 164 (C): C 118.605 118.605 174.311 -55.706 RESID 164 (C): CA 21.016 21.016 57.751 -36.735 RESID 164 (C): CB 33.385 33.385 29.781 3.604 RESID 165 (Q): N 116.100 116.100 117.510 -1.410 RESID 165 (Q): HA 4.039 4.039 4.023 0.016 RESID 165 (Q): CA 20.209 20.209 56.967 -36.758 RESID 165 (Q): CB 25.647 25.647 25.973 -0.326 RESID 165 (Q): H 8.225 8.225 8.609 -0.384 RESID 166 (S): N 115.531 115.531 114.989 0.542 RESID 166 (S): HA 4.369 4.369 4.475 -0.106 RESID 166 (S): CA 20.875 20.875 58.287 -37.412 RESID 166 (S): CB 27.053 27.053 63.165 -36.112 RESID 166 (S): H 8.174 8.174 7.371 0.803 RESID 167 (I): N 119.139 119.139 123.927 -4.788 RESID 167 (I): HA 4.648 4.648 3.778 0.870 RESID 167 (I): CA 23.636 23.636 62.997 -39.361 RESID 167 (I): CB 38.855 38.855 37.802 1.053 RESID 167 (I): H 8.180 8.180 8.508 -0.328 RESID 168 (S): N 115.414 115.414 115.642 -0.228 RESID 168 (S): HA 4.378 4.378 4.222 0.156 RESID 168 (S): CA 21.235 21.235 59.706 -38.471 RESID 168 (S): CB 26.564 26.564 63.282 -36.718 RESID 168 (S): H 8.578 8.578 8.163 0.415 RESID 169 (H): N 113.925 113.925 115.713 -1.788 RESID 169 (H): HA 4.662 4.662 4.776 -0.114 RESID 169 (H): CA 17.936 17.936 54.473 -36.537 RESID 169 (H): CB 30.037 30.037 30.897 -0.860 RESID 169 (H): H 6.895 6.895 7.256 -0.361 RESID 170 (M): N 116.287 116.287 116.288 -0.001 RESID 170 (M): HA 4.628 4.628 4.805 -0.177 RESID 170 (M): CA 15.843 15.843 53.506 -37.663 RESID 170 (M): CB 35.509 35.509 36.391 -0.882 RESID 170 (M): H 8.205 8.205 8.319 -0.114 RESID 171 (V): N 121.390 121.390 124.940 -3.550 RESID 171 (V): HA 4.690 4.690 3.838 0.852 RESID 171 (V): CA 28.094 28.094 65.624 -37.530 RESID 171 (V): CB 32.225 32.225 32.124 0.101 RESID 171 (V): H 9.582 9.582 8.924 0.658 RESID 172 (A): N 125.175 125.175 120.679 4.496 RESID 172 (A): HA 4.192 4.192 4.182 0.010 RESID 172 (A): CA 16.763 16.763 54.215 -37.452 RESID 172 (A): CB 18.619 18.619 18.491 0.128 RESID 172 (A): H 9.104 9.104 8.240 0.864 RESID 173 (S): N 110.752 110.752 110.195 0.557 RESID 173 (S): HA 4.678 4.678 4.533 0.145 RESID 173 (S): CA 18.224 18.224 56.900 -38.676 RESID 173 (S): CB 25.940 25.940 64.564 -38.624 RESID 173 (S): H 8.036 8.036 7.872 0.164 RESID 174 (C): C 125.853 125.853 174.451 -48.598 RESID 174 (C): CA 19.867 19.867 58.031 -38.164 RESID 174 (C): CB 31.223 31.223 27.539 3.684 RESID 175 (P): HA 4.410 4.410 4.255 0.155 RESID 175 (P): CA 26.044 26.044 64.518 -38.474 RESID 175 (P): CB 32.170 32.170 31.603 0.567 RESID 176 (L): N 121.682 121.682 119.080 2.602 RESID 176 (L): HA 4.293 4.293 4.232 0.061 RESID 176 (L): CA 18.579 18.579 56.815 -38.236 RESID 176 (L): CB 41.777 41.777 42.221 -0.445 RESID 176 (L): H 8.448 8.448 7.322 1.126 RESID 177 (K): N 121.630 121.630 119.599 2.031 RESID 177 (K): HA 3.292 3.292 3.849 -0.557 RESID 177 (K): CA 19.459 19.459 58.810 -39.351 RESID 177 (K): CB 32.203 32.203 30.599 1.604 RESID 177 (K): H 7.434 7.434 7.549 -0.115 RESID 178 (A): N 121.311 121.311 122.502 -1.191 RESID 178 (A): HA 4.151 4.151 4.098 0.053 RESID 178 (A): CA 15.328 15.328 54.389 -39.061 RESID 178 (A): CB 18.722 18.722 18.379 0.343 RESID 178 (A): H 7.454 7.454 8.076 -0.622 RESID 179 (Q): N 117.386 117.386 113.323 4.063 RESID 179 (Q): HA 4.260 4.260 4.537 -0.277 RESID 179 (Q): CA 18.268 18.268 55.662 -37.394 RESID 179 (Q): CB 29.347 29.347 29.087 0.260 RESID 179 (Q): H 7.724 7.724 7.890 -0.166 RESID 180 (Q): N 119.845 119.845 118.319 1.526 RESID 180 (Q): HA 4.336 4.336 4.652 -0.316 RESID 180 (Q): CA 18.105 18.105 56.341 -38.236 RESID 180 (Q): CB 29.695 29.695 31.703 -2.007 RESID 180 (Q): H 7.990 7.990 7.895 0.095 RESID 181 (G): N 109.618 109.618 109.225 0.393 RESID 181 (G): CA 44.760 44.760 45.697 -0.937 RESID 181 (G): H 8.140 8.140 7.993 0.147 RESID 182 (P): HA 4.447 4.447 4.291 0.156 RESID 182 (P): CA 25.548 25.548 63.431 -37.883 RESID 182 (P): CB 32.210 32.210 32.124 0.086 RESID 183 (S): N 115.904 115.904 115.481 0.423 RESID 183 (S): HA 4.451 4.451 4.152 0.299 RESID 183 (S): CA 20.426 20.426 58.687 -38.261 RESID 183 (S): CB 25.923 25.923 63.158 -37.236 RESID 183 (S): H 8.374 8.374 8.018 0.356 RESID 184 (A): N 126.051 126.051 123.072 2.979 RESID 184 (A): HA 4.342 4.342 4.480 -0.138 RESID 184 (A): CA 14.752 14.752 52.211 -37.459 RESID 184 (A): CB 19.335 19.335 19.563 -0.228 RESID 184 (A): H 8.264 8.264 8.405 -0.141 RESID 185 (Q): N 119.425 119.425 120.167 -0.742 RESID 185 (Q): HA 4.348 4.348 4.205 0.143 RESID 185 (Q): CA 17.991 17.991 56.062 -38.072 RESID 185 (Q): CB 29.672 29.672 28.868 0.804 RESID 185 (Q): H 8.239 8.239 8.358 -0.119 N HA C CA CB H RESID 126 (G): 0.909 ----- ----- 0.449 ----- 0.163 RESID 127 (K): 1.585 -0.247 ----- -38.148 -0.970 -0.359 RESID 128 (S): 1.745 -0.368 ----- -37.149 -38.449 0.608 RESID 129 (M): 2.537 -0.143 ----- -37.031 -1.886 0.161 RESID 130 (Q): 1.759 0.115 ----- -38.376 0.389 -0.050 RESID 131 (K): 2.457 -0.346 ----- -38.107 0.091 -0.198 RESID 132 (R): 2.698 -0.365 ----- -36.698 -1.880 0.579 RESID 133 (R): 1.993 -0.193 ----- -38.575 -0.099 -0.169 RESID 134 (S): 2.326 -0.164 ----- -37.531 -38.841 0.247 RESID 135 (K): -0.413 0.019 ----- -37.841 -0.085 -0.733 RESID 136 (G): 4.132 ----- ----- 0.848 ----- 1.109 RESID 137 (D): -0.551 -0.028 ----- -39.745 -0.435 0.294 RESID 138 (R): -0.262 0.113 ----- -37.889 -1.503 -0.020 RESID 139 (C): ----- ----- -48.373 -38.278 2.781 ----- RESID 140 (Y): 3.704 0.418 ----- -40.273 -0.100 0.410 RESID 141 (N): 4.934 0.350 ----- -36.917 0.434 2.099 RESID 142 (C): ----- ----- -166.327 -37.071 3.819 ----- RESID 143 (G): 2.808 ----- ----- 1.281 ----- 0.133 RESID 144 (G): 5.761 ----- ----- 0.153 ----- 1.832 RESID 145 (L): 3.935 0.112 ----- -37.908 1.284 0.242 RESID 146 (D): -4.878 0.001 ----- -38.156 -1.296 0.329 RESID 147 (H): 0.012 -0.497 ----- -35.783 -1.217 -0.015 RESID 148 (H): -0.264 0.109 ----- -40.940 -1.274 0.446 RESID 149 (A): 0.700 0.334 ----- -35.900 -0.696 0.405 RESID 150 (K): 3.416 -0.041 ----- -37.084 -0.323 0.860 RESID 151 (E): -1.893 0.045 ----- -38.516 -0.493 -0.252 RESID 152 (C): ----- ----- -50.623 -35.109 1.750 ----- RESID 153 (K): 5.173 -0.133 ----- -37.936 0.773 -0.078 RESID 154 (L): 5.052 -0.250 ----- -36.071 0.383 0.865 RESID 155 (P): ----- 0.096 ----- -37.918 -0.520 ----- RESID 156 (P): ----- -0.007 ----- -36.898 0.492 ----- RESID 157 (Q): 1.630 0.047 ----- -39.115 1.821 0.651 RESID 158 (P): ----- -0.064 ----- -37.801 -0.124 ----- RESID 159 (K): -0.731 -0.280 ----- -36.191 1.821 -0.089 RESID 160 (K): -1.934 0.355 ----- -39.836 2.185 0.130 RESID 161 (C): ----- ----- -47.503 -37.538 2.331 ----- RESID 162 (H): 0.465 0.188 ----- -36.393 2.913 -0.505 RESID 163 (F): 3.366 0.070 ----- -35.997 -0.359 1.807 RESID 164 (C): ----- ----- -55.706 -36.735 3.604 ----- RESID 165 (Q): -1.410 0.016 ----- -36.758 -0.326 -0.384 RESID 166 (S): 0.542 -0.106 ----- -37.412 -36.112 0.803 RESID 167 (I): -4.788 0.870 ----- -39.361 1.053 -0.328 RESID 168 (S): -0.228 0.156 ----- -38.471 -36.718 0.415 RESID 169 (H): -1.788 -0.114 ----- -36.537 -0.860 -0.361 RESID 170 (M): -0.001 -0.177 ----- -37.663 -0.882 -0.114 RESID 171 (V): -3.550 0.852 ----- -37.530 0.101 0.658 RESID 172 (A): 4.496 0.010 ----- -37.452 0.128 0.864 RESID 173 (S): 0.557 0.145 ----- -38.676 -38.624 0.164 RESID 174 (C): ----- ----- -48.598 -38.164 3.684 ----- RESID 175 (P): ----- 0.155 ----- -38.474 0.567 ----- RESID 176 (L): 2.602 0.061 ----- -38.236 -0.445 1.126 RESID 177 (K): 2.031 -0.557 ----- -39.351 1.604 -0.115 RESID 178 (A): -1.191 0.053 ----- -39.061 0.343 -0.622 RESID 179 (Q): 4.063 -0.277 ----- -37.394 0.260 -0.166 RESID 180 (Q): 1.526 -0.316 ----- -38.236 -2.007 0.095 RESID 181 (G): 0.393 ----- ----- -0.937 ----- 0.147 RESID 182 (P): ----- 0.156 ----- -37.883 0.086 ----- RESID 183 (S): 0.423 0.299 ----- -38.261 -37.236 0.356 RESID 184 (A): 2.979 -0.138 ----- -37.459 -0.228 -0.141 RESID 185 (Q): -0.742 0.143 ----- -38.072 0.804 -0.119 DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 49 Average Difference: -1.185 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 60 Average Difference: -0.009 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 81.944 ppm Count: 6 Average Difference: 69.522 +/- 47.517 ppm DATA CS_STAT_INFO CA RMS: 36.189 ppm Count: 60 Average Difference: 34.602 +/- 10.689 ppm DATA CS_STAT_INFO CB RMS: 12.523 ppm Count: 55 Average Difference: 3.791 +/- 12.045 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 49 Average Difference: -0.269 +/- 0.606 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.913 -0.631 RESID 126 (G): N 110.154 110.154 106.632 3.522 RESID 126 (G): CA 45.303 45.303 45.519 -0.215 RESID 126 (G): H 8.386 8.386 8.969 -0.583 RESID 127 (K): N 121.023 121.023 118.658 2.365 RESID 127 (K): HA 4.336 4.336 4.553 -0.217 RESID 127 (K): CA 18.291 18.291 54.953 -36.662 RESID 127 (K): CB 33.260 33.260 35.733 -2.473 RESID 127 (K): H 8.206 8.206 7.788 0.418 RESID 128 (S): N 116.873 116.873 117.306 -0.433 RESID 128 (S): HA 4.444 4.444 4.703 -0.259 RESID 128 (S): CA 20.485 20.485 58.290 -37.805 RESID 128 (S): CB 25.927 25.927 64.179 -38.252 RESID 128 (S): H 8.355 8.355 8.412 -0.057 RESID 129 (M): N 122.532 122.532 122.697 -0.165 RESID 129 (M): HA 4.484 4.484 4.900 -0.416 RESID 129 (M): CA 17.534 17.534 55.401 -37.867 RESID 129 (M): CB 32.804 32.804 32.716 0.088 RESID 129 (M): H 8.418 8.418 8.450 -0.032 RESID 130 (Q): N 121.620 121.620 122.550 -0.930 RESID 130 (Q): HA 4.294 4.294 4.560 -0.266 RESID 130 (Q): CA 18.060 18.060 55.607 -37.547 RESID 130 (Q): CB 29.580 29.580 31.632 -2.052 RESID 130 (Q): H 8.289 8.289 8.386 -0.097 RESID 131 (K): N 123.143 123.143 118.197 4.946 RESID 131 (K): HA 4.280 4.280 4.614 -0.334 RESID 131 (K): CA 18.271 18.271 56.609 -38.338 RESID 131 (K): CB 33.091 33.091 33.621 -0.530 RESID 131 (K): H 8.353 8.353 8.736 -0.383 RESID 132 (R): N 122.850 122.850 119.514 3.336 RESID 132 (R): HA 4.300 4.300 4.715 -0.415 RESID 132 (R): CA 18.221 18.221 55.572 -37.351 RESID 132 (R): CB 30.995 30.995 32.451 -1.456 RESID 132 (R): H 8.345 8.345 7.989 0.356 RESID 133 (R): N 123.180 123.180 120.328 2.852 RESID 133 (R): HA 4.309 4.309 4.492 -0.183 RESID 133 (R): CA 18.136 18.136 56.846 -38.710 RESID 133 (R): CB 30.974 30.974 30.054 0.920 RESID 133 (R): H 8.448 8.448 8.706 -0.258 RESID 134 (S): N 117.456 117.456 114.441 3.015 RESID 134 (S): HA 4.399 4.399 4.277 0.122 RESID 134 (S): CA 20.483 20.483 59.518 -39.035 RESID 134 (S): CB 25.962 25.962 63.312 -37.350 RESID 134 (S): H 8.374 8.374 8.153 0.221 RESID 135 (K): N 123.370 123.370 118.602 4.768 RESID 135 (K): HA 4.234 4.234 4.453 -0.219 RESID 135 (K): CA 19.024 19.024 55.698 -36.674 RESID 135 (K): CB 32.780 32.780 34.901 -2.121 RESID 135 (K): H 8.217 8.217 7.350 0.867 RESID 136 (G): N 111.029 111.029 108.034 2.995 RESID 136 (G): CA 45.264 45.264 45.939 -0.675 RESID 136 (G): H 8.767 8.767 8.619 0.148 RESID 137 (D): N 120.870 120.870 119.898 0.972 RESID 137 (D): HA 4.570 4.570 4.392 0.178 RESID 137 (D): CA 16.075 16.075 54.046 -37.971 RESID 137 (D): CB 41.218 41.218 41.712 -0.493 RESID 137 (D): H 8.086 8.086 8.233 -0.147 RESID 138 (R): N 118.980 118.980 119.623 -0.643 RESID 138 (R): HA 4.734 4.734 4.268 0.466 RESID 138 (R): CA 16.555 16.555 54.538 -37.983 RESID 138 (R): CB 32.736 32.736 33.818 -1.082 RESID 138 (R): H 8.333 8.333 7.842 0.491 RESID 139 (C): C 127.458 127.458 175.371 -47.913 RESID 139 (C): CA 21.714 21.714 59.264 -37.550 RESID 139 (C): CB 29.858 29.858 26.945 2.913 RESID 140 (Y): N 130.460 130.460 127.684 2.776 RESID 140 (Y): HA 4.745 4.745 4.467 0.278 RESID 140 (Y): CA 19.257 19.257 58.353 -39.096 RESID 140 (Y): CB 37.385 37.385 37.184 0.201 RESID 140 (Y): H 9.104 9.104 8.736 0.368 RESID 141 (N): N 120.993 120.993 116.997 3.996 RESID 141 (N): HA 5.087 5.087 4.957 0.130 RESID 141 (N): CA 18.433 18.433 54.806 -36.373 RESID 141 (N): CB 40.457 40.457 40.651 -0.194 RESID 141 (N): H 9.876 9.876 7.931 1.945 RESID 142 (C): C 8.902 8.902 174.804 -165.902 RESID 142 (C): CA 20.879 20.879 58.118 -37.239 RESID 142 (C): CB 34.421 34.421 30.766 3.655 RESID 143 (G): N 113.706 113.706 110.828 2.878 RESID 143 (G): CA 46.119 46.119 44.889 1.230 RESID 143 (G): H 8.163 8.163 7.948 0.215 RESID 144 (G): N 113.433 113.433 107.358 6.075 RESID 144 (G): CA 43.976 43.976 43.499 0.477 RESID 144 (G): H 9.424 9.424 7.685 1.739 RESID 145 (L): N 119.128 119.128 115.847 3.281 RESID 145 (L): HA 4.573 4.573 4.454 0.119 RESID 145 (L): CA 17.535 17.535 55.441 -37.906 RESID 145 (L): CB 43.767 43.767 42.368 1.399 RESID 145 (L): H 8.344 8.344 8.169 0.175 RESID 146 (D): N 113.621 113.621 118.228 -4.607 RESID 146 (D): HA 4.430 4.430 4.389 0.041 RESID 146 (D): CA 17.034 17.034 55.416 -38.382 RESID 146 (D): CB 39.633 39.633 40.968 -1.335 RESID 146 (D): H 8.496 8.496 8.072 0.424 RESID 147 (H): N 111.576 111.576 112.017 -0.441 RESID 147 (H): HA 4.484 4.484 4.559 -0.075 RESID 147 (H): CA 18.276 18.276 54.304 -36.028 RESID 147 (H): CB 29.991 29.991 31.114 -1.123 RESID 147 (H): H 7.096 7.096 7.180 -0.084 RESID 148 (H): N 115.980 115.980 115.513 0.467 RESID 148 (H): HA 4.815 4.815 4.698 0.117 RESID 148 (H): CA 13.372 13.372 54.033 -40.661 RESID 148 (H): CB 32.707 32.707 34.022 -1.315 RESID 148 (H): H 8.647 8.647 8.117 0.530 RESID 149 (A): N 124.605 124.605 124.016 0.589 RESID 149 (A): HA 4.577 4.577 4.171 0.406 RESID 149 (A): CA 18.666 18.666 54.736 -36.070 RESID 149 (A): CB 18.465 18.465 18.993 -0.528 RESID 149 (A): H 9.235 9.235 8.899 0.336 RESID 150 (K): N 118.194 118.194 115.556 2.638 RESID 150 (K): HA 4.278 4.278 4.240 0.038 RESID 150 (K): CA 20.701 20.701 57.892 -37.191 RESID 150 (K): CB 31.750 31.750 32.309 -0.560 RESID 150 (K): H 9.124 9.124 8.191 0.933 RESID 151 (E): N 116.342 116.342 117.691 -1.349 RESID 151 (E): HA 4.524 4.524 4.405 0.119 RESID 151 (E): CA 17.290 17.290 55.633 -38.343 RESID 151 (E): CB 30.105 30.105 30.821 -0.716 RESID 151 (E): H 7.885 7.885 8.212 -0.327 RESID 152 (C): C 124.889 124.889 175.536 -50.647 RESID 152 (C): CA 24.859 24.859 60.495 -35.636 RESID 152 (C): CB 30.530 30.530 28.776 1.754 RESID 153 (K): N 127.339 127.339 121.891 5.448 RESID 153 (K): HA 4.372 4.372 4.532 -0.160 RESID 153 (K): CA 18.318 18.318 56.318 -38.000 RESID 153 (K): CB 32.582 32.582 31.899 0.683 RESID 153 (K): H 8.616 8.616 8.707 -0.091 RESID 154 (L): N 124.669 124.669 119.403 5.266 RESID 154 (L): HA 4.658 4.658 4.926 -0.268 RESID 154 (L): CA 15.583 15.583 51.704 -36.121 RESID 154 (L): CB 41.617 41.617 41.632 -0.015 RESID 154 (L): H 8.346 8.346 7.490 0.856 RESID 155 (P): HA 4.679 4.679 4.652 0.027 RESID 155 (P): CA 23.589 23.589 61.358 -37.769 RESID 155 (P): CB 30.367 30.367 31.240 -0.873 RESID 156 (P): HA 4.578 4.578 4.463 0.115 RESID 156 (P): CA 25.872 25.872 62.891 -37.019 RESID 156 (P): CB 31.742 31.742 31.298 0.444 RESID 157 (Q): N 125.254 125.254 124.553 0.701 RESID 157 (Q): HA 4.671 4.671 4.492 0.179 RESID 157 (Q): CA 14.236 14.236 54.136 -39.900 RESID 157 (Q): CB 29.793 29.793 27.909 1.884 RESID 157 (Q): H 9.106 9.106 8.119 0.987 RESID 158 (P): HA 4.444 4.444 4.495 -0.051 RESID 158 (P): CA 24.741 24.741 62.737 -37.996 RESID 158 (P): CB 32.040 32.040 32.150 -0.110 RESID 159 (K): N 122.637 122.637 123.103 -0.466 RESID 159 (K): HA 4.024 4.024 4.173 -0.149 RESID 159 (K): CA 19.790 19.790 56.503 -36.713 RESID 159 (K): CB 33.241 33.241 31.378 1.863 RESID 159 (K): H 8.383 8.383 8.494 -0.111 RESID 160 (K): N 121.549 121.549 123.729 -2.180 RESID 160 (K): HA 4.504 4.504 4.228 0.276 RESID 160 (K): CA 16.197 16.197 55.906 -39.709 RESID 160 (K): CB 35.359 35.359 33.395 1.964 RESID 160 (K): H 8.116 8.116 7.907 0.209 RESID 161 (C): C 128.764 128.764 176.337 -47.573 RESID 161 (C): CA 22.259 22.259 59.215 -36.956 RESID 161 (C): CB 29.707 29.707 27.649 2.058 RESID 162 (H): N 127.527 127.527 126.307 1.220 RESID 162 (H): HA 4.698 4.698 4.495 0.203 RESID 162 (H): CA 20.554 20.554 57.270 -36.716 RESID 162 (H): CB 31.866 31.866 28.928 2.938 RESID 162 (H): H 8.420 8.420 8.820 -0.400 RESID 163 (F): N 121.900 121.900 117.384 4.516 RESID 163 (F): HA 4.776 4.776 4.813 -0.037 RESID 163 (F): CA 22.952 22.952 59.261 -36.309 RESID 163 (F): CB 40.608 40.608 42.295 -1.687 RESID 163 (F): H 9.692 9.692 7.627 2.065 RESID 164 (C): C 118.605 118.605 174.709 -56.104 RESID 164 (C): CA 21.016 21.016 57.084 -36.068 RESID 164 (C): CB 33.385 33.385 29.500 3.885 RESID 165 (Q): N 116.100 116.100 117.416 -1.316 RESID 165 (Q): HA 4.039 4.039 4.074 -0.035 RESID 165 (Q): CA 20.209 20.209 57.032 -36.823 RESID 165 (Q): CB 25.647 25.647 25.882 -0.235 RESID 165 (Q): H 8.225 8.225 8.439 -0.214 RESID 166 (S): N 115.531 115.531 115.758 -0.227 RESID 166 (S): HA 4.369 4.369 4.491 -0.122 RESID 166 (S): CA 20.875 20.875 57.638 -36.763 RESID 166 (S): CB 27.053 27.053 63.314 -36.261 RESID 166 (S): H 8.174 8.174 7.528 0.646 RESID 167 (I): N 119.139 119.139 123.964 -4.825 RESID 167 (I): HA 4.648 4.648 3.808 0.840 RESID 167 (I): CA 23.636 23.636 63.028 -39.392 RESID 167 (I): CB 38.855 38.855 37.917 0.938 RESID 167 (I): H 8.180 8.180 8.550 -0.370 RESID 168 (S): N 115.414 115.414 115.492 -0.078 RESID 168 (S): HA 4.378 4.378 4.207 0.171 RESID 168 (S): CA 21.235 21.235 59.707 -38.472 RESID 168 (S): CB 26.564 26.564 63.225 -36.661 RESID 168 (S): H 8.578 8.578 8.209 0.369 RESID 169 (H): N 113.925 113.925 115.460 -1.535 RESID 169 (H): HA 4.662 4.662 4.771 -0.109 RESID 169 (H): CA 17.936 17.936 54.419 -36.483 RESID 169 (H): CB 30.037 30.037 30.827 -0.790 RESID 169 (H): H 6.895 6.895 7.120 -0.225 RESID 170 (M): N 116.287 116.287 116.224 0.063 RESID 170 (M): HA 4.628 4.628 4.802 -0.174 RESID 170 (M): CA 15.843 15.843 53.461 -37.618 RESID 170 (M): CB 35.509 35.509 36.453 -0.944 RESID 170 (M): H 8.205 8.205 8.336 -0.131 RESID 171 (V): N 121.390 121.390 124.949 -3.559 RESID 171 (V): HA 4.690 4.690 3.822 0.868 RESID 171 (V): CA 28.094 28.094 65.526 -37.432 RESID 171 (V): CB 32.225 32.225 32.065 0.160 RESID 171 (V): H 9.582 9.582 8.852 0.730 RESID 172 (A): N 125.175 125.175 120.405 4.770 RESID 172 (A): HA 4.192 4.192 4.207 -0.015 RESID 172 (A): CA 16.763 16.763 54.113 -37.350 RESID 172 (A): CB 18.619 18.619 18.515 0.104 RESID 172 (A): H 9.104 9.104 8.202 0.902 RESID 173 (S): N 110.752 110.752 110.733 0.019 RESID 173 (S): HA 4.678 4.678 4.527 0.151 RESID 173 (S): CA 18.224 18.224 57.004 -38.780 RESID 173 (S): CB 25.940 25.940 64.635 -38.695 RESID 173 (S): H 8.036 8.036 7.901 0.135 RESID 174 (C): C 125.853 125.853 174.425 -48.572 RESID 174 (C): CA 19.867 19.867 57.952 -38.085 RESID 174 (C): CB 31.223 31.223 27.453 3.771 RESID 175 (P): HA 4.410 4.410 4.236 0.174 RESID 175 (P): CA 26.044 26.044 64.590 -38.546 RESID 175 (P): CB 32.170 32.170 31.629 0.541 RESID 176 (L): N 121.682 121.682 119.146 2.536 RESID 176 (L): HA 4.293 4.293 4.158 0.135 RESID 176 (L): CA 18.579 18.579 57.286 -38.707 RESID 176 (L): CB 41.777 41.777 41.891 -0.114 RESID 176 (L): H 8.448 8.448 7.233 1.215 RESID 177 (K): N 121.630 121.630 118.728 2.902 RESID 177 (K): HA 3.292 3.292 3.912 -0.620 RESID 177 (K): CA 19.459 19.459 58.761 -39.302 RESID 177 (K): CB 32.203 32.203 30.335 1.868 RESID 177 (K): H 7.434 7.434 7.857 -0.423 RESID 178 (A): N 121.311 121.311 122.377 -1.066 RESID 178 (A): HA 4.151 4.151 4.105 0.046 RESID 178 (A): CA 15.328 15.328 54.291 -38.964 RESID 178 (A): CB 18.722 18.722 18.312 0.410 RESID 178 (A): H 7.454 7.454 7.903 -0.449 RESID 179 (Q): N 117.386 117.386 111.614 5.772 RESID 179 (Q): HA 4.260 4.260 4.591 -0.331 RESID 179 (Q): CA 18.268 18.268 55.513 -37.245 RESID 179 (Q): CB 29.347 29.347 30.109 -0.762 RESID 179 (Q): H 7.724 7.724 8.096 -0.372 RESID 180 (Q): N 119.845 119.845 117.066 2.779 RESID 180 (Q): HA 4.336 4.336 4.586 -0.250 RESID 180 (Q): CA 18.105 18.105 55.929 -37.824 RESID 180 (Q): CB 29.695 29.695 31.310 -1.615 RESID 180 (Q): H 7.990 7.990 7.525 0.465 RESID 181 (G): N 109.618 109.618 107.494 2.124 RESID 181 (G): CA 44.760 44.760 45.511 -0.751 RESID 181 (G): H 8.140 8.140 8.065 0.075 RESID 182 (P): HA 4.447 4.447 4.335 0.112 RESID 182 (P): CA 25.548 25.548 63.194 -37.646 RESID 182 (P): CB 32.210 32.210 31.891 0.319 RESID 183 (S): N 115.904 115.904 114.747 1.157 RESID 183 (S): HA 4.451 4.451 4.111 0.340 RESID 183 (S): CA 20.426 20.426 58.654 -38.228 RESID 183 (S): CB 25.923 25.923 62.858 -36.935 RESID 183 (S): H 8.374 8.374 7.900 0.474 RESID 184 (A): N 126.051 126.051 122.302 3.749 RESID 184 (A): HA 4.342 4.342 4.058 0.284 RESID 184 (A): CA 14.752 14.752 54.007 -39.255 RESID 184 (A): CB 19.335 19.335 18.180 1.155 RESID 184 (A): H 8.264 8.264 8.564 -0.300 RESID 185 (Q): N 119.425 119.425 115.316 4.109 RESID 185 (Q): HA 4.348 4.348 4.431 -0.083 RESID 185 (Q): CA 17.991 17.991 55.418 -37.427 RESID 185 (Q): CB 29.672 29.672 30.002 -0.330 RESID 185 (Q): H 8.239 8.239 8.333 -0.094 N HA C CA CB H RESID 126 (G): 3.522 ----- ----- -0.215 ----- -0.583 RESID 127 (K): 2.365 -0.217 ----- -36.662 -2.473 0.418 RESID 128 (S): -0.433 -0.259 ----- -37.805 -38.252 -0.057 RESID 129 (M): -0.165 -0.416 ----- -37.867 0.088 -0.032 RESID 130 (Q): -0.930 -0.266 ----- -37.547 -2.052 -0.097 RESID 131 (K): 4.946 -0.334 ----- -38.338 -0.530 -0.383 RESID 132 (R): 3.336 -0.415 ----- -37.351 -1.456 0.356 RESID 133 (R): 2.852 -0.183 ----- -38.710 0.920 -0.258 RESID 134 (S): 3.015 0.122 ----- -39.035 -37.350 0.221 RESID 135 (K): 4.768 -0.219 ----- -36.674 -2.121 0.867 RESID 136 (G): 2.995 ----- ----- -0.675 ----- 0.148 RESID 137 (D): 0.972 0.178 ----- -37.971 -0.493 -0.147 RESID 138 (R): -0.643 0.466 ----- -37.983 -1.082 0.491 RESID 139 (C): ----- ----- -47.913 -37.550 2.913 ----- RESID 140 (Y): 2.776 0.278 ----- -39.096 0.201 0.368 RESID 141 (N): 3.996 0.130 ----- -36.373 -0.194 1.945 RESID 142 (C): ----- ----- -165.902 -37.239 3.655 ----- RESID 143 (G): 2.878 ----- ----- 1.230 ----- 0.215 RESID 144 (G): 6.075 ----- ----- 0.477 ----- 1.739 RESID 145 (L): 3.281 0.119 ----- -37.906 1.399 0.175 RESID 146 (D): -4.607 0.041 ----- -38.382 -1.335 0.424 RESID 147 (H): -0.441 -0.075 ----- -36.028 -1.123 -0.084 RESID 148 (H): 0.467 0.117 ----- -40.661 -1.315 0.530 RESID 149 (A): 0.589 0.406 ----- -36.070 -0.528 0.336 RESID 150 (K): 2.638 0.038 ----- -37.191 -0.560 0.933 RESID 151 (E): -1.349 0.119 ----- -38.343 -0.716 -0.327 RESID 152 (C): ----- ----- -50.647 -35.636 1.754 ----- RESID 153 (K): 5.448 -0.160 ----- -38.000 0.683 -0.091 RESID 154 (L): 5.266 -0.268 ----- -36.121 -0.015 0.856 RESID 155 (P): ----- 0.027 ----- -37.769 -0.873 ----- RESID 156 (P): ----- 0.115 ----- -37.019 0.444 ----- RESID 157 (Q): 0.701 0.179 ----- -39.900 1.884 0.987 RESID 158 (P): ----- -0.051 ----- -37.996 -0.110 ----- RESID 159 (K): -0.466 -0.149 ----- -36.713 1.863 -0.111 RESID 160 (K): -2.180 0.276 ----- -39.709 1.964 0.209 RESID 161 (C): ----- ----- -47.573 -36.956 2.058 ----- RESID 162 (H): 1.220 0.203 ----- -36.716 2.938 -0.400 RESID 163 (F): 4.516 -0.037 ----- -36.309 -1.687 2.065 RESID 164 (C): ----- ----- -56.104 -36.068 3.885 ----- RESID 165 (Q): -1.316 -0.035 ----- -36.823 -0.235 -0.214 RESID 166 (S): -0.227 -0.122 ----- -36.763 -36.261 0.646 RESID 167 (I): -4.825 0.840 ----- -39.392 0.938 -0.370 RESID 168 (S): -0.078 0.171 ----- -38.472 -36.661 0.369 RESID 169 (H): -1.535 -0.109 ----- -36.483 -0.790 -0.225 RESID 170 (M): 0.063 -0.174 ----- -37.618 -0.944 -0.131 RESID 171 (V): -3.559 0.868 ----- -37.432 0.160 0.730 RESID 172 (A): 4.770 -0.015 ----- -37.350 0.104 0.902 RESID 173 (S): 0.019 0.151 ----- -38.780 -38.695 0.135 RESID 174 (C): ----- ----- -48.572 -38.085 3.771 ----- RESID 175 (P): ----- 0.174 ----- -38.546 0.541 ----- RESID 176 (L): 2.536 0.135 ----- -38.707 -0.114 1.215 RESID 177 (K): 2.902 -0.620 ----- -39.302 1.868 -0.423 RESID 178 (A): -1.066 0.046 ----- -38.964 0.410 -0.449 RESID 179 (Q): 5.772 -0.331 ----- -37.245 -0.762 -0.372 RESID 180 (Q): 2.779 -0.250 ----- -37.824 -1.615 0.465 RESID 181 (G): 2.124 ----- ----- -0.751 ----- 0.075 RESID 182 (P): ----- 0.112 ----- -37.646 0.319 ----- RESID 183 (S): 1.157 0.340 ----- -38.228 -36.935 0.474 RESID 184 (A): 3.749 0.284 ----- -39.255 1.155 -0.300 RESID 185 (Q): 4.109 -0.083 ----- -37.427 -0.330 -0.094 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 49 Average Difference: -1.526 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 60 Average Difference: -0.011 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 81.807 ppm Count: 6 Average Difference: 69.452 +/- 47.356 ppm DATA CS_STAT_INFO CA RMS: 36.155 ppm Count: 60 Average Difference: 34.600 +/- 10.579 ppm DATA CS_STAT_INFO CB RMS: 12.431 ppm Count: 55 Average Difference: 3.849 +/- 11.929 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 49 Average Difference: -0.268 +/- 0.611 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.477 -0.195 RESID 126 (G): N 110.154 110.154 108.984 1.170 RESID 126 (G): CA 45.303 45.303 45.176 0.127 RESID 126 (G): H 8.386 8.386 8.569 -0.183 RESID 127 (K): N 121.023 121.023 118.491 2.532 RESID 127 (K): HA 4.336 4.336 3.972 0.364 RESID 127 (K): CA 18.291 18.291 57.380 -39.089 RESID 127 (K): CB 33.260 33.260 32.423 0.837 RESID 127 (K): H 8.206 8.206 8.101 0.105 RESID 128 (S): N 116.873 116.873 111.926 4.947 RESID 128 (S): HA 4.444 4.444 4.569 -0.125 RESID 128 (S): CA 20.485 20.485 57.548 -37.063 RESID 128 (S): CB 25.927 25.927 65.275 -39.348 RESID 128 (S): H 8.355 8.355 8.133 0.222 RESID 129 (M): N 122.532 122.532 118.420 4.112 RESID 129 (M): HA 4.484 4.484 5.087 -0.603 RESID 129 (M): CA 17.534 17.534 54.836 -37.302 RESID 129 (M): CB 32.804 32.804 35.194 -2.390 RESID 129 (M): H 8.418 8.418 8.351 0.067 RESID 130 (Q): N 121.620 121.620 118.963 2.657 RESID 130 (Q): HA 4.294 4.294 4.649 -0.355 RESID 130 (Q): CA 18.060 18.060 55.409 -37.349 RESID 130 (Q): CB 29.580 29.580 31.213 -1.633 RESID 130 (Q): H 8.289 8.289 8.363 -0.074 RESID 131 (K): N 123.143 123.143 120.990 2.153 RESID 131 (K): HA 4.280 4.280 4.684 -0.404 RESID 131 (K): CA 18.271 18.271 55.647 -37.376 RESID 131 (K): CB 33.091 33.091 34.646 -1.555 RESID 131 (K): H 8.353 8.353 8.481 -0.128 RESID 132 (R): N 122.850 122.850 120.925 1.925 RESID 132 (R): HA 4.300 4.300 4.639 -0.339 RESID 132 (R): CA 18.221 18.221 55.729 -37.508 RESID 132 (R): CB 30.995 30.995 31.928 -0.933 RESID 132 (R): H 8.345 8.345 8.470 -0.125 RESID 133 (R): N 123.180 123.180 119.100 4.080 RESID 133 (R): HA 4.309 4.309 3.950 0.359 RESID 133 (R): CA 18.136 18.136 57.080 -38.944 RESID 133 (R): CB 30.974 30.974 28.669 2.305 RESID 133 (R): H 8.448 8.448 8.866 -0.418 RESID 134 (S): N 117.456 117.456 113.569 3.887 RESID 134 (S): HA 4.399 4.399 4.383 0.016 RESID 134 (S): CA 20.483 20.483 58.172 -37.689 RESID 134 (S): CB 25.962 25.962 63.978 -38.016 RESID 134 (S): H 8.374 8.374 7.866 0.508 RESID 135 (K): N 123.370 123.370 126.885 -3.515 RESID 135 (K): HA 4.234 4.234 4.290 -0.056 RESID 135 (K): CA 19.024 19.024 57.436 -38.412 RESID 135 (K): CB 32.780 32.780 32.693 0.087 RESID 135 (K): H 8.217 8.217 8.345 -0.128 RESID 136 (G): N 111.029 111.029 110.901 0.128 RESID 136 (G): CA 45.264 45.264 44.908 0.356 RESID 136 (G): H 8.767 8.767 8.769 -0.002 RESID 137 (D): N 120.870 120.870 119.205 1.665 RESID 137 (D): HA 4.570 4.570 4.974 -0.404 RESID 137 (D): CA 16.075 16.075 53.018 -36.943 RESID 137 (D): CB 41.218 41.218 43.223 -2.005 RESID 137 (D): H 8.086 8.086 8.235 -0.149 RESID 138 (R): N 118.980 118.980 119.062 -0.082 RESID 138 (R): HA 4.734 4.734 4.528 0.206 RESID 138 (R): CA 16.555 16.555 54.890 -38.335 RESID 138 (R): CB 32.736 32.736 33.507 -0.771 RESID 138 (R): H 8.333 8.333 8.368 -0.035 RESID 139 (C): C 127.458 127.458 176.116 -48.658 RESID 139 (C): CA 21.714 21.714 59.707 -37.993 RESID 139 (C): CB 29.858 29.858 27.392 2.466 RESID 140 (Y): N 130.460 130.460 127.916 2.544 RESID 140 (Y): HA 4.745 4.745 4.414 0.331 RESID 140 (Y): CA 19.257 19.257 58.170 -38.913 RESID 140 (Y): CB 37.385 37.385 37.117 0.268 RESID 140 (Y): H 9.104 9.104 8.927 0.177 RESID 141 (N): N 120.993 120.993 117.229 3.764 RESID 141 (N): HA 5.087 5.087 4.903 0.184 RESID 141 (N): CA 18.433 18.433 54.899 -36.466 RESID 141 (N): CB 40.457 40.457 40.579 -0.122 RESID 141 (N): H 9.876 9.876 7.886 1.990 RESID 142 (C): C 8.902 8.902 175.229 -166.327 RESID 142 (C): CA 20.879 20.879 57.887 -37.008 RESID 142 (C): CB 34.421 34.421 30.731 3.690 RESID 143 (G): N 113.706 113.706 110.289 3.417 RESID 143 (G): CA 46.119 46.119 44.707 1.412 RESID 143 (G): H 8.163 8.163 7.864 0.299 RESID 144 (G): N 113.433 113.433 108.551 4.882 RESID 144 (G): CA 43.976 43.976 43.834 0.142 RESID 144 (G): H 9.424 9.424 7.834 1.590 RESID 145 (L): N 119.128 119.128 117.681 1.447 RESID 145 (L): HA 4.573 4.573 4.420 0.153 RESID 145 (L): CA 17.535 17.535 55.556 -38.021 RESID 145 (L): CB 43.767 43.767 42.213 1.554 RESID 145 (L): H 8.344 8.344 8.168 0.176 RESID 146 (D): N 113.621 113.621 117.852 -4.231 RESID 146 (D): HA 4.430 4.430 4.382 0.048 RESID 146 (D): CA 17.034 17.034 55.347 -38.313 RESID 146 (D): CB 39.633 39.633 40.955 -1.322 RESID 146 (D): H 8.496 8.496 8.010 0.486 RESID 147 (H): N 111.576 111.576 111.984 -0.408 RESID 147 (H): HA 4.484 4.484 4.594 -0.110 RESID 147 (H): CA 18.276 18.276 54.142 -35.866 RESID 147 (H): CB 29.991 29.991 31.182 -1.191 RESID 147 (H): H 7.096 7.096 7.102 -0.006 RESID 148 (H): N 115.980 115.980 115.453 0.527 RESID 148 (H): HA 4.815 4.815 4.805 0.010 RESID 148 (H): CA 13.372 13.372 54.068 -40.696 RESID 148 (H): CB 32.707 32.707 33.892 -1.185 RESID 148 (H): H 8.647 8.647 8.306 0.341 RESID 149 (A): N 124.605 124.605 123.809 0.796 RESID 149 (A): HA 4.577 4.577 4.232 0.345 RESID 149 (A): CA 18.666 18.666 54.550 -35.884 RESID 149 (A): CB 18.465 18.465 19.081 -0.616 RESID 149 (A): H 9.235 9.235 8.891 0.344 RESID 150 (K): N 118.194 118.194 113.860 4.334 RESID 150 (K): HA 4.278 4.278 4.368 -0.090 RESID 150 (K): CA 20.701 20.701 57.328 -36.627 RESID 150 (K): CB 31.750 31.750 32.219 -0.469 RESID 150 (K): H 9.124 9.124 8.189 0.935 RESID 151 (E): N 116.342 116.342 118.205 -1.863 RESID 151 (E): HA 4.524 4.524 4.458 0.066 RESID 151 (E): CA 17.290 17.290 55.764 -38.474 RESID 151 (E): CB 30.105 30.105 30.752 -0.647 RESID 151 (E): H 7.885 7.885 8.187 -0.302 RESID 152 (C): C 124.889 124.889 175.835 -50.946 RESID 152 (C): CA 24.859 24.859 59.742 -34.883 RESID 152 (C): CB 30.530 30.530 28.123 2.407 RESID 153 (K): N 127.339 127.339 124.515 2.824 RESID 153 (K): HA 4.372 4.372 4.357 0.015 RESID 153 (K): CA 18.318 18.318 56.110 -37.792 RESID 153 (K): CB 32.582 32.582 31.417 1.165 RESID 153 (K): H 8.616 8.616 8.491 0.125 RESID 154 (L): N 124.669 124.669 119.077 5.592 RESID 154 (L): HA 4.658 4.658 4.883 -0.225 RESID 154 (L): CA 15.583 15.583 51.568 -35.985 RESID 154 (L): CB 41.617 41.617 41.417 0.200 RESID 154 (L): H 8.346 8.346 7.369 0.977 RESID 155 (P): HA 4.679 4.679 4.652 0.027 RESID 155 (P): CA 23.589 23.589 61.501 -37.912 RESID 155 (P): CB 30.367 30.367 31.424 -1.057 RESID 156 (P): HA 4.578 4.578 4.520 0.058 RESID 156 (P): CA 25.872 25.872 62.837 -36.965 RESID 156 (P): CB 31.742 31.742 31.355 0.387 RESID 157 (Q): N 125.254 125.254 123.955 1.299 RESID 157 (Q): HA 4.671 4.671 4.704 -0.033 RESID 157 (Q): CA 14.236 14.236 53.742 -39.506 RESID 157 (Q): CB 29.793 29.793 27.766 2.027 RESID 157 (Q): H 9.106 9.106 8.664 0.442 RESID 158 (P): HA 4.444 4.444 4.526 -0.082 RESID 158 (P): CA 24.741 24.741 62.367 -37.626 RESID 158 (P): CB 32.040 32.040 32.117 -0.077 RESID 159 (K): N 122.637 122.637 119.434 3.203 RESID 159 (K): HA 4.024 4.024 4.540 -0.516 RESID 159 (K): CA 19.790 19.790 54.990 -35.200 RESID 159 (K): CB 33.241 33.241 32.569 0.672 RESID 159 (K): H 8.383 8.383 8.341 0.042 RESID 160 (K): N 121.549 121.549 123.375 -1.826 RESID 160 (K): HA 4.504 4.504 4.231 0.273 RESID 160 (K): CA 16.197 16.197 55.567 -39.370 RESID 160 (K): CB 35.359 35.359 33.128 2.231 RESID 160 (K): H 8.116 8.116 8.405 -0.289 RESID 161 (C): C 128.764 128.764 176.237 -47.473 RESID 161 (C): CA 22.259 22.259 59.341 -37.082 RESID 161 (C): CB 29.707 29.707 27.480 2.227 RESID 162 (H): N 127.527 127.527 127.534 -0.007 RESID 162 (H): HA 4.698 4.698 4.510 0.188 RESID 162 (H): CA 20.554 20.554 57.317 -36.763 RESID 162 (H): CB 31.866 31.866 29.055 2.811 RESID 162 (H): H 8.420 8.420 8.932 -0.512 RESID 163 (F): N 121.900 121.900 118.545 3.355 RESID 163 (F): HA 4.776 4.776 4.693 0.083 RESID 163 (F): CA 22.952 22.952 58.974 -36.022 RESID 163 (F): CB 40.608 40.608 40.953 -0.345 RESID 163 (F): H 9.692 9.692 7.874 1.818 RESID 164 (C): C 118.605 118.605 174.861 -56.256 RESID 164 (C): CA 21.016 21.016 57.560 -36.544 RESID 164 (C): CB 33.385 33.385 30.005 3.380 RESID 165 (Q): N 116.100 116.100 118.249 -2.149 RESID 165 (Q): HA 4.039 4.039 4.078 -0.039 RESID 165 (Q): CA 20.209 20.209 56.972 -36.763 RESID 165 (Q): CB 25.647 25.647 26.108 -0.461 RESID 165 (Q): H 8.225 8.225 8.503 -0.278 RESID 166 (S): N 115.531 115.531 115.841 -0.310 RESID 166 (S): HA 4.369 4.369 4.451 -0.082 RESID 166 (S): CA 20.875 20.875 57.766 -36.891 RESID 166 (S): CB 27.053 27.053 63.174 -36.121 RESID 166 (S): H 8.174 8.174 7.526 0.648 RESID 167 (I): N 119.139 119.139 124.809 -5.670 RESID 167 (I): HA 4.648 4.648 3.820 0.828 RESID 167 (I): CA 23.636 23.636 62.847 -39.211 RESID 167 (I): CB 38.855 38.855 37.904 0.951 RESID 167 (I): H 8.180 8.180 8.645 -0.464 RESID 168 (S): N 115.414 115.414 115.286 0.128 RESID 168 (S): HA 4.378 4.378 4.212 0.166 RESID 168 (S): CA 21.235 21.235 59.989 -38.754 RESID 168 (S): CB 26.564 26.564 63.300 -36.736 RESID 168 (S): H 8.578 8.578 8.142 0.436 RESID 169 (H): N 113.925 113.925 113.699 0.226 RESID 169 (H): HA 4.662 4.662 4.760 -0.098 RESID 169 (H): CA 17.936 17.936 54.374 -36.438 RESID 169 (H): CB 30.037 30.037 30.829 -0.792 RESID 169 (H): H 6.895 6.895 7.156 -0.261 RESID 170 (M): N 116.287 116.287 116.158 0.129 RESID 170 (M): HA 4.628 4.628 4.788 -0.160 RESID 170 (M): CA 15.843 15.843 53.465 -37.622 RESID 170 (M): CB 35.509 35.509 36.359 -0.850 RESID 170 (M): H 8.205 8.205 8.320 -0.115 RESID 171 (V): N 121.390 121.390 124.710 -3.320 RESID 171 (V): HA 4.690 4.690 3.804 0.886 RESID 171 (V): CA 28.094 28.094 65.568 -37.474 RESID 171 (V): CB 32.225 32.225 32.071 0.154 RESID 171 (V): H 9.582 9.582 8.854 0.728 RESID 172 (A): N 125.175 125.175 120.368 4.807 RESID 172 (A): HA 4.192 4.192 4.204 -0.012 RESID 172 (A): CA 16.763 16.763 54.116 -37.353 RESID 172 (A): CB 18.619 18.619 18.499 0.120 RESID 172 (A): H 9.104 9.104 8.213 0.891 RESID 173 (S): N 110.752 110.752 110.410 0.342 RESID 173 (S): HA 4.678 4.678 4.508 0.170 RESID 173 (S): CA 18.224 18.224 56.999 -38.775 RESID 173 (S): CB 25.940 25.940 64.482 -38.542 RESID 173 (S): H 8.036 8.036 7.866 0.170 RESID 174 (C): C 125.853 125.853 174.421 -48.568 RESID 174 (C): CA 19.867 19.867 57.829 -37.962 RESID 174 (C): CB 31.223 31.223 27.481 3.742 RESID 175 (P): HA 4.410 4.410 4.253 0.157 RESID 175 (P): CA 26.044 26.044 64.465 -38.421 RESID 175 (P): CB 32.170 32.170 31.636 0.534 RESID 176 (L): N 121.682 121.682 119.133 2.549 RESID 176 (L): HA 4.293 4.293 4.208 0.085 RESID 176 (L): CA 18.579 18.579 56.918 -38.339 RESID 176 (L): CB 41.777 41.777 42.142 -0.365 RESID 176 (L): H 8.448 8.448 7.309 1.139 RESID 177 (K): N 121.630 121.630 119.381 2.249 RESID 177 (K): HA 3.292 3.292 3.891 -0.599 RESID 177 (K): CA 19.459 19.459 58.762 -39.303 RESID 177 (K): CB 32.203 32.203 30.622 1.581 RESID 177 (K): H 7.434 7.434 7.583 -0.149 RESID 178 (A): N 121.311 121.311 122.504 -1.193 RESID 178 (A): HA 4.151 4.151 4.090 0.061 RESID 178 (A): CA 15.328 15.328 54.418 -39.090 RESID 178 (A): CB 18.722 18.722 18.306 0.416 RESID 178 (A): H 7.454 7.454 8.166 -0.712 RESID 179 (Q): N 117.386 117.386 113.231 4.155 RESID 179 (Q): HA 4.260 4.260 4.529 -0.269 RESID 179 (Q): CA 18.268 18.268 55.637 -37.369 RESID 179 (Q): CB 29.347 29.347 29.260 0.087 RESID 179 (Q): H 7.724 7.724 7.960 -0.236 RESID 180 (Q): N 119.845 119.845 118.259 1.586 RESID 180 (Q): HA 4.336 4.336 4.648 -0.312 RESID 180 (Q): CA 18.105 18.105 56.173 -38.068 RESID 180 (Q): CB 29.695 29.695 31.426 -1.731 RESID 180 (Q): H 7.990 7.990 7.834 0.156 RESID 181 (G): N 109.618 109.618 109.182 0.436 RESID 181 (G): CA 44.760 44.760 45.632 -0.872 RESID 181 (G): H 8.140 8.140 8.077 0.063 RESID 182 (P): HA 4.447 4.447 4.394 0.053 RESID 182 (P): CA 25.548 25.548 62.733 -37.185 RESID 182 (P): CB 32.210 32.210 31.686 0.524 RESID 183 (S): N 115.904 115.904 115.286 0.618 RESID 183 (S): HA 4.451 4.451 4.502 -0.051 RESID 183 (S): CA 20.426 20.426 59.645 -39.219 RESID 183 (S): CB 25.923 25.923 63.706 -37.783 RESID 183 (S): H 8.374 8.374 7.688 0.686 RESID 184 (A): N 126.051 126.051 128.403 -2.352 RESID 184 (A): HA 4.342 4.342 4.575 -0.233 RESID 184 (A): CA 14.752 14.752 51.748 -36.996 RESID 184 (A): CB 19.335 19.335 19.924 -0.589 RESID 184 (A): H 8.264 8.264 8.624 -0.360 RESID 185 (Q): N 119.425 119.425 117.544 1.881 RESID 185 (Q): HA 4.348 4.348 4.075 0.273 RESID 185 (Q): CA 17.991 17.991 56.742 -38.751 RESID 185 (Q): CB 29.672 29.672 26.537 3.135 RESID 185 (Q): H 8.239 8.239 8.481 -0.242 N HA C CA CB H RESID 126 (G): 1.170 ----- ----- 0.127 ----- -0.183 RESID 127 (K): 2.532 0.364 ----- -39.089 0.837 0.105 RESID 128 (S): 4.947 -0.125 ----- -37.063 -39.348 0.222 RESID 129 (M): 4.112 -0.603 ----- -37.302 -2.390 0.067 RESID 130 (Q): 2.657 -0.355 ----- -37.349 -1.633 -0.074 RESID 131 (K): 2.153 -0.404 ----- -37.376 -1.555 -0.128 RESID 132 (R): 1.925 -0.339 ----- -37.508 -0.933 -0.125 RESID 133 (R): 4.080 0.359 ----- -38.944 2.305 -0.418 RESID 134 (S): 3.887 0.016 ----- -37.689 -38.016 0.508 RESID 135 (K): -3.515 -0.056 ----- -38.412 0.087 -0.128 RESID 136 (G): 0.128 ----- ----- 0.356 ----- -0.002 RESID 137 (D): 1.665 -0.404 ----- -36.943 -2.005 -0.149 RESID 138 (R): -0.082 0.206 ----- -38.335 -0.771 -0.035 RESID 139 (C): ----- ----- -48.658 -37.993 2.466 ----- RESID 140 (Y): 2.544 0.331 ----- -38.913 0.268 0.177 RESID 141 (N): 3.764 0.184 ----- -36.466 -0.122 1.990 RESID 142 (C): ----- ----- -166.327 -37.008 3.690 ----- RESID 143 (G): 3.417 ----- ----- 1.412 ----- 0.299 RESID 144 (G): 4.882 ----- ----- 0.142 ----- 1.590 RESID 145 (L): 1.447 0.153 ----- -38.021 1.554 0.176 RESID 146 (D): -4.231 0.048 ----- -38.313 -1.322 0.486 RESID 147 (H): -0.408 -0.110 ----- -35.866 -1.191 -0.006 RESID 148 (H): 0.527 0.010 ----- -40.696 -1.185 0.341 RESID 149 (A): 0.796 0.345 ----- -35.884 -0.616 0.344 RESID 150 (K): 4.334 -0.090 ----- -36.627 -0.469 0.935 RESID 151 (E): -1.863 0.066 ----- -38.474 -0.647 -0.302 RESID 152 (C): ----- ----- -50.946 -34.883 2.407 ----- RESID 153 (K): 2.824 0.015 ----- -37.792 1.165 0.125 RESID 154 (L): 5.592 -0.225 ----- -35.985 0.200 0.977 RESID 155 (P): ----- 0.027 ----- -37.912 -1.057 ----- RESID 156 (P): ----- 0.058 ----- -36.965 0.387 ----- RESID 157 (Q): 1.299 -0.033 ----- -39.506 2.027 0.442 RESID 158 (P): ----- -0.082 ----- -37.626 -0.077 ----- RESID 159 (K): 3.203 -0.516 ----- -35.200 0.672 0.042 RESID 160 (K): -1.826 0.273 ----- -39.370 2.231 -0.289 RESID 161 (C): ----- ----- -47.473 -37.082 2.227 ----- RESID 162 (H): -0.007 0.188 ----- -36.763 2.811 -0.512 RESID 163 (F): 3.355 0.083 ----- -36.022 -0.345 1.818 RESID 164 (C): ----- ----- -56.256 -36.544 3.380 ----- RESID 165 (Q): -2.149 -0.039 ----- -36.763 -0.461 -0.278 RESID 166 (S): -0.310 -0.082 ----- -36.891 -36.121 0.648 RESID 167 (I): -5.670 0.828 ----- -39.211 0.951 -0.464 RESID 168 (S): 0.128 0.166 ----- -38.754 -36.736 0.436 RESID 169 (H): 0.226 -0.098 ----- -36.438 -0.792 -0.261 RESID 170 (M): 0.129 -0.160 ----- -37.622 -0.850 -0.115 RESID 171 (V): -3.320 0.886 ----- -37.474 0.154 0.728 RESID 172 (A): 4.807 -0.012 ----- -37.353 0.120 0.891 RESID 173 (S): 0.342 0.170 ----- -38.775 -38.542 0.170 RESID 174 (C): ----- ----- -48.568 -37.962 3.742 ----- RESID 175 (P): ----- 0.157 ----- -38.421 0.534 ----- RESID 176 (L): 2.549 0.085 ----- -38.339 -0.365 1.139 RESID 177 (K): 2.249 -0.599 ----- -39.303 1.581 -0.149 RESID 178 (A): -1.193 0.061 ----- -39.090 0.416 -0.712 RESID 179 (Q): 4.155 -0.269 ----- -37.369 0.087 -0.236 RESID 180 (Q): 1.586 -0.312 ----- -38.068 -1.731 0.156 RESID 181 (G): 0.436 ----- ----- -0.872 ----- 0.063 RESID 182 (P): ----- 0.053 ----- -37.185 0.524 ----- RESID 183 (S): 0.618 -0.051 ----- -39.219 -37.783 0.686 RESID 184 (A): -2.352 -0.233 ----- -36.996 -0.589 -0.360 RESID 185 (Q): 1.881 0.273 ----- -38.751 3.135 -0.242 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 49 Average Difference: -1.213 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 60 Average Difference: -0.014 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 82.062 ppm Count: 6 Average Difference: 69.705 +/- 47.440 ppm DATA CS_STAT_INFO CA RMS: 36.085 ppm Count: 60 Average Difference: 34.512 +/- 10.626 ppm DATA CS_STAT_INFO CB RMS: 12.567 ppm Count: 55 Average Difference: 3.776 +/- 12.097 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 49 Average Difference: -0.212 +/- 0.581 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.748 -0.466 RESID 126 (G): N 110.154 110.154 107.173 2.981 RESID 126 (G): CA 45.303 45.303 45.209 0.094 RESID 126 (G): H 8.386 8.386 8.108 0.278 RESID 127 (K): N 121.023 121.023 118.590 2.433 RESID 127 (K): HA 4.336 4.336 4.692 -0.356 RESID 127 (K): CA 18.291 18.291 55.200 -36.909 RESID 127 (K): CB 33.260 33.260 36.003 -2.743 RESID 127 (K): H 8.206 8.206 8.627 -0.421 RESID 128 (S): N 116.873 116.873 113.986 2.887 RESID 128 (S): HA 4.444 4.444 4.911 -0.467 RESID 128 (S): CA 20.485 20.485 56.593 -36.108 RESID 128 (S): CB 25.927 25.927 64.386 -38.459 RESID 128 (S): H 8.355 8.355 8.209 0.146 RESID 129 (M): N 122.532 122.532 117.785 4.747 RESID 129 (M): HA 4.484 4.484 5.180 -0.696 RESID 129 (M): CA 17.534 17.534 54.623 -37.089 RESID 129 (M): CB 32.804 32.804 35.514 -2.710 RESID 129 (M): H 8.418 8.418 8.250 0.168 RESID 130 (Q): N 121.620 121.620 117.769 3.851 RESID 130 (Q): HA 4.294 4.294 4.547 -0.253 RESID 130 (Q): CA 18.060 18.060 54.493 -36.433 RESID 130 (Q): CB 29.580 29.580 33.349 -3.769 RESID 130 (Q): H 8.289 8.289 8.457 -0.168 RESID 131 (K): N 123.143 123.143 120.911 2.232 RESID 131 (K): HA 4.280 4.280 4.202 0.078 RESID 131 (K): CA 18.271 18.271 56.798 -38.527 RESID 131 (K): CB 33.091 33.091 33.074 0.017 RESID 131 (K): H 8.353 8.353 8.645 -0.292 RESID 132 (R): N 122.850 122.850 122.457 0.393 RESID 132 (R): HA 4.300 4.300 4.070 0.230 RESID 132 (R): CA 18.221 18.221 59.032 -40.812 RESID 132 (R): CB 30.995 30.995 30.198 0.797 RESID 132 (R): H 8.345 8.345 8.918 -0.573 RESID 133 (R): N 123.180 123.180 117.036 6.144 RESID 133 (R): HA 4.309 4.309 4.369 -0.060 RESID 133 (R): CA 18.136 18.136 57.326 -39.190 RESID 133 (R): CB 30.974 30.974 29.831 1.143 RESID 133 (R): H 8.448 8.448 8.237 0.211 RESID 134 (S): N 117.456 117.456 114.655 2.801 RESID 134 (S): HA 4.399 4.399 4.691 -0.292 RESID 134 (S): CA 20.483 20.483 58.232 -37.749 RESID 134 (S): CB 25.962 25.962 64.122 -38.160 RESID 134 (S): H 8.374 8.374 7.692 0.682 RESID 135 (K): N 123.370 123.370 119.061 4.309 RESID 135 (K): HA 4.234 4.234 3.897 0.337 RESID 135 (K): CA 19.024 19.024 58.673 -39.649 RESID 135 (K): CB 32.780 32.780 31.092 1.688 RESID 135 (K): H 8.217 8.217 8.355 -0.138 RESID 136 (G): N 111.029 111.029 107.669 3.360 RESID 136 (G): CA 45.264 45.264 46.492 -1.228 RESID 136 (G): H 8.767 8.767 8.328 0.439 RESID 137 (D): N 120.870 120.870 119.417 1.453 RESID 137 (D): HA 4.570 4.570 5.110 -0.540 RESID 137 (D): CA 16.075 16.075 52.467 -36.392 RESID 137 (D): CB 41.218 41.218 43.714 -2.496 RESID 137 (D): H 8.086 8.086 8.014 0.072 RESID 138 (R): N 118.980 118.980 118.926 0.054 RESID 138 (R): HA 4.734 4.734 4.504 0.230 RESID 138 (R): CA 16.555 16.555 54.664 -38.109 RESID 138 (R): CB 32.736 32.736 32.918 -0.182 RESID 138 (R): H 8.333 8.333 8.496 -0.163 RESID 139 (C): C 127.458 127.458 176.038 -48.580 RESID 139 (C): CA 21.714 21.714 59.518 -37.804 RESID 139 (C): CB 29.858 29.858 27.081 2.777 RESID 140 (Y): N 130.460 130.460 127.788 2.672 RESID 140 (Y): HA 4.745 4.745 4.342 0.403 RESID 140 (Y): CA 19.257 19.257 57.825 -38.568 RESID 140 (Y): CB 37.385 37.385 36.523 0.862 RESID 140 (Y): H 9.104 9.104 9.004 0.100 RESID 141 (N): N 120.993 120.993 118.216 2.777 RESID 141 (N): HA 5.087 5.087 4.965 0.122 RESID 141 (N): CA 18.433 18.433 55.209 -36.776 RESID 141 (N): CB 40.457 40.457 40.715 -0.258 RESID 141 (N): H 9.876 9.876 7.967 1.909 RESID 142 (C): C 8.902 8.902 175.528 -166.626 RESID 142 (C): CA 20.879 20.879 58.006 -37.127 RESID 142 (C): CB 34.421 34.421 30.720 3.701 RESID 143 (G): N 113.706 113.706 111.089 2.617 RESID 143 (G): CA 46.119 46.119 44.966 1.153 RESID 143 (G): H 8.163 8.163 8.035 0.128 RESID 144 (G): N 113.433 113.433 107.488 5.945 RESID 144 (G): CA 43.976 43.976 43.687 0.289 RESID 144 (G): H 9.424 9.424 7.747 1.677 RESID 145 (L): N 119.128 119.128 116.777 2.351 RESID 145 (L): HA 4.573 4.573 4.469 0.104 RESID 145 (L): CA 17.535 17.535 55.805 -38.270 RESID 145 (L): CB 43.767 43.767 42.429 1.338 RESID 145 (L): H 8.344 8.344 8.088 0.256 RESID 146 (D): N 113.621 113.621 118.308 -4.687 RESID 146 (D): HA 4.430 4.430 4.374 0.056 RESID 146 (D): CA 17.034 17.034 55.467 -38.433 RESID 146 (D): CB 39.633 39.633 40.653 -1.020 RESID 146 (D): H 8.496 8.496 8.269 0.227 RESID 147 (H): N 111.576 111.576 112.486 -0.910 RESID 147 (H): HA 4.484 4.484 4.858 -0.374 RESID 147 (H): CA 18.276 18.276 54.621 -36.346 RESID 147 (H): CB 29.991 29.991 31.390 -1.399 RESID 147 (H): H 7.096 7.096 7.107 -0.011 RESID 148 (H): N 115.980 115.980 116.355 -0.375 RESID 148 (H): HA 4.815 4.815 4.783 0.032 RESID 148 (H): CA 13.372 13.372 54.317 -40.945 RESID 148 (H): CB 32.707 32.707 33.945 -1.238 RESID 148 (H): H 8.647 8.647 8.068 0.579 RESID 149 (A): N 124.605 124.605 123.859 0.746 RESID 149 (A): HA 4.577 4.577 4.206 0.371 RESID 149 (A): CA 18.666 18.666 54.723 -36.057 RESID 149 (A): CB 18.465 18.465 18.981 -0.516 RESID 149 (A): H 9.235 9.235 8.922 0.313 RESID 150 (K): N 118.194 118.194 114.856 3.338 RESID 150 (K): HA 4.278 4.278 4.289 -0.011 RESID 150 (K): CA 20.701 20.701 57.448 -36.747 RESID 150 (K): CB 31.750 31.750 32.275 -0.525 RESID 150 (K): H 9.124 9.124 8.161 0.963 RESID 151 (E): N 116.342 116.342 117.706 -1.364 RESID 151 (E): HA 4.524 4.524 4.437 0.087 RESID 151 (E): CA 17.290 17.290 55.563 -38.273 RESID 151 (E): CB 30.105 30.105 31.111 -1.006 RESID 151 (E): H 7.885 7.885 8.280 -0.395 RESID 152 (C): C 124.889 124.889 175.628 -50.739 RESID 152 (C): CA 24.859 24.859 60.561 -35.702 RESID 152 (C): CB 30.530 30.530 28.765 1.765 RESID 153 (K): N 127.339 127.339 122.060 5.279 RESID 153 (K): HA 4.372 4.372 4.516 -0.144 RESID 153 (K): CA 18.318 18.318 56.277 -37.959 RESID 153 (K): CB 32.582 32.582 31.815 0.767 RESID 153 (K): H 8.616 8.616 8.689 -0.073 RESID 154 (L): N 124.669 124.669 119.592 5.077 RESID 154 (L): HA 4.658 4.658 4.913 -0.255 RESID 154 (L): CA 15.583 15.583 51.750 -36.167 RESID 154 (L): CB 41.617 41.617 41.458 0.159 RESID 154 (L): H 8.346 8.346 7.483 0.863 RESID 155 (P): HA 4.679 4.679 4.604 0.075 RESID 155 (P): CA 23.589 23.589 61.357 -37.768 RESID 155 (P): CB 30.367 30.367 30.939 -0.573 RESID 156 (P): HA 4.578 4.578 4.684 -0.106 RESID 156 (P): CA 25.872 25.872 62.790 -36.918 RESID 156 (P): CB 31.742 31.742 31.575 0.167 RESID 157 (Q): N 125.254 125.254 123.474 1.780 RESID 157 (Q): HA 4.671 4.671 4.609 0.062 RESID 157 (Q): CA 14.236 14.236 53.142 -38.906 RESID 157 (Q): CB 29.793 29.793 28.189 1.604 RESID 157 (Q): H 9.106 9.106 8.206 0.900 RESID 158 (P): HA 4.444 4.444 4.483 -0.039 RESID 158 (P): CA 24.741 24.741 62.594 -37.853 RESID 158 (P): CB 32.040 32.040 32.092 -0.052 RESID 159 (K): N 122.637 122.637 123.786 -1.149 RESID 159 (K): HA 4.024 4.024 4.273 -0.249 RESID 159 (K): CA 19.790 19.790 55.962 -36.172 RESID 159 (K): CB 33.241 33.241 31.784 1.457 RESID 159 (K): H 8.383 8.383 8.451 -0.068 RESID 160 (K): N 121.549 121.549 123.778 -2.229 RESID 160 (K): HA 4.504 4.504 4.157 0.347 RESID 160 (K): CA 16.197 16.197 55.962 -39.765 RESID 160 (K): CB 35.359 35.359 33.142 2.217 RESID 160 (K): H 8.116 8.116 8.142 -0.026 RESID 161 (C): C 128.764 128.764 176.450 -47.686 RESID 161 (C): CA 22.259 22.259 59.678 -37.419 RESID 161 (C): CB 29.707 29.707 27.596 2.111 RESID 162 (H): N 127.527 127.527 127.453 0.074 RESID 162 (H): HA 4.698 4.698 4.460 0.238 RESID 162 (H): CA 20.554 20.554 57.340 -36.786 RESID 162 (H): CB 31.866 31.866 28.649 3.217 RESID 162 (H): H 8.420 8.420 8.918 -0.498 RESID 163 (F): N 121.900 121.900 117.293 4.607 RESID 163 (F): HA 4.776 4.776 4.749 0.027 RESID 163 (F): CA 22.952 22.952 59.120 -36.167 RESID 163 (F): CB 40.608 40.608 41.393 -0.785 RESID 163 (F): H 9.692 9.692 7.625 2.067 RESID 164 (C): C 118.605 118.605 174.371 -55.766 RESID 164 (C): CA 21.016 21.016 57.573 -36.557 RESID 164 (C): CB 33.385 33.385 29.300 4.085 RESID 165 (Q): N 116.100 116.100 117.631 -1.531 RESID 165 (Q): HA 4.039 4.039 4.012 0.027 RESID 165 (Q): CA 20.209 20.209 56.949 -36.740 RESID 165 (Q): CB 25.647 25.647 25.976 -0.329 RESID 165 (Q): H 8.225 8.225 8.526 -0.301 RESID 166 (S): N 115.531 115.531 114.937 0.594 RESID 166 (S): HA 4.369 4.369 4.511 -0.142 RESID 166 (S): CA 20.875 20.875 58.062 -37.187 RESID 166 (S): CB 27.053 27.053 63.214 -36.161 RESID 166 (S): H 8.174 8.174 7.389 0.785 RESID 167 (I): N 119.139 119.139 123.948 -4.809 RESID 167 (I): HA 4.648 4.648 3.926 0.722 RESID 167 (I): CA 23.636 23.636 63.029 -39.393 RESID 167 (I): CB 38.855 38.855 37.880 0.975 RESID 167 (I): H 8.180 8.180 8.513 -0.333 RESID 168 (S): N 115.414 115.414 115.577 -0.163 RESID 168 (S): HA 4.378 4.378 4.201 0.177 RESID 168 (S): CA 21.235 21.235 59.743 -38.508 RESID 168 (S): CB 26.564 26.564 63.213 -36.649 RESID 168 (S): H 8.578 8.578 8.174 0.404 RESID 169 (H): N 113.925 113.925 115.594 -1.669 RESID 169 (H): HA 4.662 4.662 4.765 -0.103 RESID 169 (H): CA 17.936 17.936 54.369 -36.433 RESID 169 (H): CB 30.037 30.037 30.942 -0.905 RESID 169 (H): H 6.895 6.895 7.195 -0.300 RESID 170 (M): N 116.287 116.287 116.354 -0.067 RESID 170 (M): HA 4.628 4.628 4.808 -0.180 RESID 170 (M): CA 15.843 15.843 53.477 -37.634 RESID 170 (M): CB 35.509 35.509 36.623 -1.114 RESID 170 (M): H 8.205 8.205 8.319 -0.114 RESID 171 (V): N 121.390 121.390 124.845 -3.455 RESID 171 (V): HA 4.690 4.690 3.765 0.925 RESID 171 (V): CA 28.094 28.094 65.653 -37.559 RESID 171 (V): CB 32.225 32.225 32.107 0.118 RESID 171 (V): H 9.582 9.582 8.920 0.662 RESID 172 (A): N 125.175 125.175 121.226 3.949 RESID 172 (A): HA 4.192 4.192 4.181 0.011 RESID 172 (A): CA 16.763 16.763 54.098 -37.335 RESID 172 (A): CB 18.619 18.619 18.421 0.198 RESID 172 (A): H 9.104 9.104 8.202 0.902 RESID 173 (S): N 110.752 110.752 110.304 0.448 RESID 173 (S): HA 4.678 4.678 4.525 0.153 RESID 173 (S): CA 18.224 18.224 56.933 -38.709 RESID 173 (S): CB 25.940 25.940 64.552 -38.612 RESID 173 (S): H 8.036 8.036 7.885 0.151 RESID 174 (C): C 125.853 125.853 174.441 -48.588 RESID 174 (C): CA 19.867 19.867 57.799 -37.932 RESID 174 (C): CB 31.223 31.223 27.510 3.713 RESID 175 (P): HA 4.410 4.410 4.249 0.161 RESID 175 (P): CA 26.044 26.044 64.600 -38.556 RESID 175 (P): CB 32.170 32.170 31.633 0.537 RESID 176 (L): N 121.682 121.682 119.108 2.574 RESID 176 (L): HA 4.293 4.293 4.213 0.080 RESID 176 (L): CA 18.579 18.579 56.938 -38.359 RESID 176 (L): CB 41.777 41.777 42.117 -0.341 RESID 176 (L): H 8.448 8.448 7.355 1.093 RESID 177 (K): N 121.630 121.630 119.644 1.986 RESID 177 (K): HA 3.292 3.292 3.912 -0.620 RESID 177 (K): CA 19.459 19.459 58.851 -39.392 RESID 177 (K): CB 32.203 32.203 30.571 1.632 RESID 177 (K): H 7.434 7.434 7.603 -0.169 RESID 178 (A): N 121.311 121.311 122.081 -0.770 RESID 178 (A): HA 4.151 4.151 4.123 0.028 RESID 178 (A): CA 15.328 15.328 54.187 -38.859 RESID 178 (A): CB 18.722 18.722 18.343 0.379 RESID 178 (A): H 7.454 7.454 7.989 -0.534 RESID 179 (Q): N 117.386 117.386 113.437 3.949 RESID 179 (Q): HA 4.260 4.260 4.467 -0.207 RESID 179 (Q): CA 18.268 18.268 55.541 -37.273 RESID 179 (Q): CB 29.347 29.347 29.826 -0.479 RESID 179 (Q): H 7.724 7.724 8.157 -0.433 RESID 180 (Q): N 119.845 119.845 118.287 1.558 RESID 180 (Q): HA 4.336 4.336 4.635 -0.299 RESID 180 (Q): CA 18.105 18.105 56.324 -38.219 RESID 180 (Q): CB 29.695 29.695 32.015 -2.320 RESID 180 (Q): H 7.990 7.990 7.902 0.088 RESID 181 (G): N 109.618 109.618 110.419 -0.801 RESID 181 (G): CA 44.760 44.760 45.272 -0.512 RESID 181 (G): H 8.140 8.140 7.991 0.149 RESID 182 (P): HA 4.447 4.447 4.338 0.110 RESID 182 (P): CA 25.548 25.548 63.825 -38.277 RESID 182 (P): CB 32.210 32.210 32.475 -0.265 RESID 183 (S): N 115.904 115.904 114.576 1.328 RESID 183 (S): HA 4.451 4.451 4.661 -0.210 RESID 183 (S): CA 20.426 20.426 57.476 -37.050 RESID 183 (S): CB 25.923 25.923 65.556 -39.633 RESID 183 (S): H 8.374 8.374 7.805 0.569 RESID 184 (A): N 126.051 126.051 122.411 3.640 RESID 184 (A): HA 4.342 4.342 4.620 -0.278 RESID 184 (A): CA 14.752 14.752 53.159 -38.407 RESID 184 (A): CB 19.335 19.335 19.522 -0.187 RESID 184 (A): H 8.264 8.264 8.434 -0.170 RESID 185 (Q): N 119.425 119.425 118.149 1.276 RESID 185 (Q): HA 4.348 4.348 4.582 -0.234 RESID 185 (Q): CA 17.991 17.991 56.101 -38.110 RESID 185 (Q): CB 29.672 29.672 31.337 -1.665 RESID 185 (Q): H 8.239 8.239 8.603 -0.364 N HA C CA CB H RESID 126 (G): 2.981 ----- ----- 0.094 ----- 0.278 RESID 127 (K): 2.433 -0.356 ----- -36.909 -2.743 -0.421 RESID 128 (S): 2.887 -0.467 ----- -36.108 -38.459 0.146 RESID 129 (M): 4.747 -0.696 ----- -37.089 -2.710 0.168 RESID 130 (Q): 3.851 -0.253 ----- -36.433 -3.769 -0.168 RESID 131 (K): 2.232 0.078 ----- -38.527 0.017 -0.292 RESID 132 (R): 0.393 0.230 ----- -40.812 0.797 -0.573 RESID 133 (R): 6.144 -0.060 ----- -39.190 1.143 0.211 RESID 134 (S): 2.801 -0.292 ----- -37.749 -38.160 0.682 RESID 135 (K): 4.309 0.337 ----- -39.649 1.688 -0.138 RESID 136 (G): 3.360 ----- ----- -1.228 ----- 0.439 RESID 137 (D): 1.453 -0.540 ----- -36.392 -2.496 0.072 RESID 138 (R): 0.054 0.230 ----- -38.109 -0.182 -0.163 RESID 139 (C): ----- ----- -48.580 -37.804 2.777 ----- RESID 140 (Y): 2.672 0.403 ----- -38.568 0.862 0.100 RESID 141 (N): 2.777 0.122 ----- -36.776 -0.258 1.909 RESID 142 (C): ----- ----- -166.626 -37.127 3.701 ----- RESID 143 (G): 2.617 ----- ----- 1.153 ----- 0.128 RESID 144 (G): 5.945 ----- ----- 0.289 ----- 1.677 RESID 145 (L): 2.351 0.104 ----- -38.270 1.338 0.256 RESID 146 (D): -4.687 0.056 ----- -38.433 -1.020 0.227 RESID 147 (H): -0.910 -0.374 ----- -36.346 -1.399 -0.011 RESID 148 (H): -0.375 0.032 ----- -40.945 -1.238 0.579 RESID 149 (A): 0.746 0.371 ----- -36.057 -0.516 0.313 RESID 150 (K): 3.338 -0.011 ----- -36.747 -0.525 0.963 RESID 151 (E): -1.364 0.087 ----- -38.273 -1.006 -0.395 RESID 152 (C): ----- ----- -50.739 -35.702 1.765 ----- RESID 153 (K): 5.279 -0.144 ----- -37.959 0.767 -0.073 RESID 154 (L): 5.077 -0.255 ----- -36.167 0.159 0.863 RESID 155 (P): ----- 0.075 ----- -37.768 -0.573 ----- RESID 156 (P): ----- -0.106 ----- -36.918 0.167 ----- RESID 157 (Q): 1.780 0.062 ----- -38.906 1.604 0.900 RESID 158 (P): ----- -0.039 ----- -37.853 -0.052 ----- RESID 159 (K): -1.149 -0.249 ----- -36.172 1.457 -0.068 RESID 160 (K): -2.229 0.347 ----- -39.765 2.217 -0.026 RESID 161 (C): ----- ----- -47.686 -37.419 2.111 ----- RESID 162 (H): 0.074 0.238 ----- -36.786 3.217 -0.498 RESID 163 (F): 4.607 0.027 ----- -36.167 -0.785 2.067 RESID 164 (C): ----- ----- -55.766 -36.557 4.085 ----- RESID 165 (Q): -1.531 0.027 ----- -36.740 -0.329 -0.301 RESID 166 (S): 0.594 -0.142 ----- -37.187 -36.161 0.785 RESID 167 (I): -4.809 0.722 ----- -39.393 0.975 -0.333 RESID 168 (S): -0.163 0.177 ----- -38.508 -36.649 0.404 RESID 169 (H): -1.669 -0.103 ----- -36.433 -0.905 -0.300 RESID 170 (M): -0.067 -0.180 ----- -37.634 -1.114 -0.114 RESID 171 (V): -3.455 0.925 ----- -37.559 0.118 0.662 RESID 172 (A): 3.949 0.011 ----- -37.335 0.198 0.902 RESID 173 (S): 0.448 0.153 ----- -38.709 -38.612 0.151 RESID 174 (C): ----- ----- -48.588 -37.932 3.713 ----- RESID 175 (P): ----- 0.161 ----- -38.556 0.537 ----- RESID 176 (L): 2.574 0.080 ----- -38.359 -0.341 1.093 RESID 177 (K): 1.986 -0.620 ----- -39.392 1.632 -0.169 RESID 178 (A): -0.770 0.028 ----- -38.859 0.379 -0.534 RESID 179 (Q): 3.949 -0.207 ----- -37.273 -0.479 -0.433 RESID 180 (Q): 1.558 -0.299 ----- -38.219 -2.320 0.088 RESID 181 (G): -0.801 ----- ----- -0.512 ----- 0.149 RESID 182 (P): ----- 0.110 ----- -38.277 -0.265 ----- RESID 183 (S): 1.328 -0.210 ----- -37.050 -39.633 0.569 RESID 184 (A): 3.640 -0.278 ----- -38.407 -0.187 -0.170 RESID 185 (Q): 1.276 -0.234 ----- -38.110 -1.665 -0.364 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 49 Average Difference: -1.474 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 60 Average Difference: 0.020 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 82.101 ppm Count: 6 Average Difference: 69.664 +/- 47.591 ppm DATA CS_STAT_INFO CA RMS: 36.164 ppm Count: 60 Average Difference: 34.610 +/- 10.575 ppm DATA CS_STAT_INFO CB RMS: 12.644 ppm Count: 55 Average Difference: 3.948 +/- 12.122 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 49 Average Difference: -0.229 +/- 0.607 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 125 (K): HA 4.282 4.282 4.521 -0.239 RESID 126 (G): N 110.154 110.154 107.539 2.615 RESID 126 (G): CA 45.303 45.303 45.031 0.272 RESID 126 (G): H 8.386 8.386 8.578 -0.192 RESID 127 (K): N 121.023 121.023 119.523 1.500 RESID 127 (K): HA 4.336 4.336 4.748 -0.412 RESID 127 (K): CA 18.291 18.291 54.276 -35.985 RESID 127 (K): CB 33.260 33.260 34.597 -1.337 RESID 127 (K): H 8.206 8.206 7.923 0.283 RESID 128 (S): N 116.873 116.873 115.547 1.326 RESID 128 (S): HA 4.444 4.444 4.137 0.307 RESID 128 (S): CA 20.485 20.485 58.380 -37.895 RESID 128 (S): CB 25.927 25.927 62.376 -36.449 RESID 128 (S): H 8.355 8.355 8.569 -0.214 RESID 129 (M): N 122.532 122.532 116.576 5.956 RESID 129 (M): HA 4.484 4.484 5.485 -1.001 RESID 129 (M): CA 17.534 17.534 53.818 -36.284 RESID 129 (M): CB 32.804 32.804 36.303 -3.499 RESID 129 (M): H 8.418 8.418 7.763 0.655 RESID 130 (Q): N 121.620 121.620 118.298 3.322 RESID 130 (Q): HA 4.294 4.294 4.655 -0.361 RESID 130 (Q): CA 18.060 18.060 54.840 -36.780 RESID 130 (Q): CB 29.580 29.580 31.930 -2.350 RESID 130 (Q): H 8.289 8.289 8.108 0.181 RESID 131 (K): N 123.143 123.143 118.473 4.670 RESID 131 (K): HA 4.280 4.280 4.520 -0.240 RESID 131 (K): CA 18.271 18.271 56.416 -38.145 RESID 131 (K): CB 33.091 33.091 33.230 -0.139 RESID 131 (K): H 8.353 8.353 8.441 -0.088 RESID 132 (R): N 122.850 122.850 119.745 3.105 RESID 132 (R): HA 4.300 4.300 4.653 -0.353 RESID 132 (R): CA 18.221 18.221 54.439 -36.218 RESID 132 (R): CB 30.995 30.995 31.297 -0.302 RESID 132 (R): H 8.345 8.345 7.695 0.650 RESID 133 (R): N 123.180 123.180 120.165 3.015 RESID 133 (R): HA 4.309 4.309 4.095 0.214 RESID 133 (R): CA 18.136 18.136 56.909 -38.773 RESID 133 (R): CB 30.974 30.974 30.338 0.636 RESID 133 (R): H 8.448 8.448 8.437 0.011 RESID 134 (S): N 117.456 117.456 111.899 5.557 RESID 134 (S): HA 4.399 4.399 4.192 0.207 RESID 134 (S): CA 20.483 20.483 59.552 -39.069 RESID 134 (S): CB 25.962 25.962 62.167 -36.206 RESID 134 (S): H 8.374 8.374 8.823 -0.449 RESID 135 (K): N 123.370 123.370 120.311 3.059 RESID 135 (K): HA 4.234 4.234 4.064 0.170 RESID 135 (K): CA 19.024 19.024 58.029 -39.005 RESID 135 (K): CB 32.780 32.780 32.660 0.120 RESID 135 (K): H 8.217 8.217 8.402 -0.185 RESID 136 (G): N 111.029 111.029 105.120 5.909 RESID 136 (G): CA 45.264 45.264 44.978 0.286 RESID 136 (G): H 8.767 8.767 8.006 0.761 RESID 137 (D): N 120.870 120.870 119.401 1.469 RESID 137 (D): HA 4.570 4.570 4.789 -0.219 RESID 137 (D): CA 16.075 16.075 54.391 -38.316 RESID 137 (D): CB 41.218 41.218 41.562 -0.344 RESID 137 (D): H 8.086 8.086 8.231 -0.145 RESID 138 (R): N 118.980 118.980 117.577 1.403 RESID 138 (R): HA 4.734 4.734 4.361 0.373 RESID 138 (R): CA 16.555 16.555 54.336 -37.781 RESID 138 (R): CB 32.736 32.736 34.064 -1.328 RESID 138 (R): H 8.333 8.333 8.224 0.109 RESID 139 (C): C 127.458 127.458 175.470 -48.012 RESID 139 (C): CA 21.714 21.714 59.752 -38.038 RESID 139 (C): CB 29.858 29.858 27.333 2.525 RESID 140 (Y): N 130.460 130.460 125.674 4.786 RESID 140 (Y): HA 4.745 4.745 4.397 0.348 RESID 140 (Y): CA 19.257 19.257 58.800 -39.543 RESID 140 (Y): CB 37.385 37.385 37.105 0.280 RESID 140 (Y): H 9.104 9.104 8.596 0.508 RESID 141 (N): N 120.993 120.993 115.381 5.612 RESID 141 (N): HA 5.087 5.087 4.882 0.205 RESID 141 (N): CA 18.433 18.433 54.160 -35.727 RESID 141 (N): CB 40.457 40.457 40.995 -0.538 RESID 141 (N): H 9.876 9.876 7.721 2.155 RESID 142 (C): C 8.902 8.902 175.336 -166.434 RESID 142 (C): CA 20.879 20.879 58.270 -37.391 RESID 142 (C): CB 34.421 34.421 30.848 3.573 RESID 143 (G): N 113.706 113.706 111.111 2.595 RESID 143 (G): CA 46.119 46.119 44.928 1.191 RESID 143 (G): H 8.163 8.163 7.976 0.187 RESID 144 (G): N 113.433 113.433 107.100 6.333 RESID 144 (G): CA 43.976 43.976 43.226 0.750 RESID 144 (G): H 9.424 9.424 7.642 1.782 RESID 145 (L): N 119.128 119.128 118.329 0.799 RESID 145 (L): HA 4.573 4.573 4.632 -0.059 RESID 145 (L): CA 17.535 17.535 55.601 -38.066 RESID 145 (L): CB 43.767 43.767 43.270 0.497 RESID 145 (L): H 8.344 8.344 8.415 -0.071 RESID 146 (D): N 113.621 113.621 121.460 -7.839 RESID 146 (D): HA 4.430 4.430 4.428 0.002 RESID 146 (D): CA 17.034 17.034 55.382 -38.348 RESID 146 (D): CB 39.633 39.633 40.893 -1.260 RESID 146 (D): H 8.496 8.496 8.476 0.020 RESID 147 (H): N 111.576 111.576 111.585 -0.009 RESID 147 (H): HA 4.484 4.484 4.497 -0.013 RESID 147 (H): CA 18.276 18.276 54.426 -36.150 RESID 147 (H): CB 29.991 29.991 30.889 -0.898 RESID 147 (H): H 7.096 7.096 7.168 -0.072 RESID 148 (H): N 115.980 115.980 114.850 1.130 RESID 148 (H): HA 4.815 4.815 4.679 0.136 RESID 148 (H): CA 13.372 13.372 54.303 -40.931 RESID 148 (H): CB 32.707 32.707 33.958 -1.251 RESID 148 (H): H 8.647 8.647 8.487 0.160 RESID 149 (A): N 124.605 124.605 124.420 0.185 RESID 149 (A): HA 4.577 4.577 4.213 0.364 RESID 149 (A): CA 18.666 18.666 54.792 -36.126 RESID 149 (A): CB 18.465 18.465 19.034 -0.569 RESID 149 (A): H 9.235 9.235 8.954 0.281 RESID 150 (K): N 118.194 118.194 115.201 2.993 RESID 150 (K): HA 4.278 4.278 4.317 -0.039 RESID 150 (K): CA 20.701 20.701 58.270 -37.569 RESID 150 (K): CB 31.750 31.750 31.929 -0.179 RESID 150 (K): H 9.124 9.124 8.312 0.812 RESID 151 (E): N 116.342 116.342 117.491 -1.149 RESID 151 (E): HA 4.524 4.524 4.428 0.096 RESID 151 (E): CA 17.290 17.290 55.618 -38.328 RESID 151 (E): CB 30.105 30.105 31.030 -0.925 RESID 151 (E): H 7.885 7.885 8.251 -0.366 RESID 152 (C): C 124.889 124.889 175.443 -50.554 RESID 152 (C): CA 24.859 24.859 60.594 -35.735 RESID 152 (C): CB 30.530 30.530 28.701 1.829 RESID 153 (K): N 127.339 127.339 122.020 5.319 RESID 153 (K): HA 4.372 4.372 4.531 -0.159 RESID 153 (K): CA 18.318 18.318 56.303 -37.985 RESID 153 (K): CB 32.582 32.582 31.869 0.713 RESID 153 (K): H 8.616 8.616 8.676 -0.060 RESID 154 (L): N 124.669 124.669 119.430 5.239 RESID 154 (L): HA 4.658 4.658 4.923 -0.265 RESID 154 (L): CA 15.583 15.583 51.609 -36.026 RESID 154 (L): CB 41.617 41.617 41.495 0.122 RESID 154 (L): H 8.346 8.346 7.487 0.859 RESID 155 (P): HA 4.679 4.679 4.643 0.036 RESID 155 (P): CA 23.589 23.589 61.324 -37.735 RESID 155 (P): CB 30.367 30.367 31.224 -0.857 RESID 156 (P): HA 4.578 4.578 4.631 -0.053 RESID 156 (P): CA 25.872 25.872 62.942 -37.070 RESID 156 (P): CB 31.742 31.742 31.432 0.310 RESID 157 (Q): N 125.254 125.254 124.470 0.784 RESID 157 (Q): HA 4.671 4.671 4.660 0.011 RESID 157 (Q): CA 14.236 14.236 53.247 -39.011 RESID 157 (Q): CB 29.793 29.793 28.056 1.736 RESID 157 (Q): H 9.106 9.106 8.602 0.504 RESID 158 (P): HA 4.444 4.444 4.502 -0.058 RESID 158 (P): CA 24.741 24.741 62.821 -38.080 RESID 158 (P): CB 32.040 32.040 32.200 -0.160 RESID 159 (K): N 122.637 122.637 123.025 -0.388 RESID 159 (K): HA 4.024 4.024 4.162 -0.138 RESID 159 (K): CA 19.790 19.790 56.672 -36.882 RESID 159 (K): CB 33.241 33.241 32.564 0.677 RESID 159 (K): H 8.383 8.383 8.372 0.011 RESID 160 (K): N 121.549 121.549 117.542 4.007 RESID 160 (K): HA 4.504 4.504 3.906 0.598 RESID 160 (K): CA 16.197 16.197 57.113 -40.916 RESID 160 (K): CB 35.359 35.359 32.222 3.137 RESID 160 (K): H 8.116 8.116 7.661 0.455 RESID 161 (C): C 128.764 128.764 176.663 -47.899 RESID 161 (C): CA 22.259 22.259 58.618 -36.359 RESID 161 (C): CB 29.707 29.707 27.507 2.200 RESID 162 (H): N 127.527 127.527 126.501 1.026 RESID 162 (H): HA 4.698 4.698 4.494 0.204 RESID 162 (H): CA 20.554 20.554 56.870 -36.316 RESID 162 (H): CB 31.866 31.866 28.485 3.381 RESID 162 (H): H 8.420 8.420 8.983 -0.563 RESID 163 (F): N 121.900 121.900 116.874 5.026 RESID 163 (F): HA 4.776 4.776 4.981 -0.205 RESID 163 (F): CA 22.952 22.952 59.483 -36.531 RESID 163 (F): CB 40.608 40.608 41.619 -1.011 RESID 163 (F): H 9.692 9.692 7.581 2.111 RESID 164 (C): C 118.605 118.605 174.393 -55.788 RESID 164 (C): CA 21.016 21.016 56.941 -35.925 RESID 164 (C): CB 33.385 33.385 28.867 4.518 RESID 165 (Q): N 116.100 116.100 117.516 -1.416 RESID 165 (Q): HA 4.039 4.039 4.032 0.007 RESID 165 (Q): CA 20.209 20.209 56.960 -36.751 RESID 165 (Q): CB 25.647 25.647 26.046 -0.399 RESID 165 (Q): H 8.225 8.225 8.507 -0.282 RESID 166 (S): N 115.531 115.531 114.957 0.574 RESID 166 (S): HA 4.369 4.369 4.475 -0.106 RESID 166 (S): CA 20.875 20.875 58.368 -37.493 RESID 166 (S): CB 27.053 27.053 63.182 -36.129 RESID 166 (S): H 8.174 8.174 7.397 0.777 RESID 167 (I): N 119.139 119.139 124.241 -5.102 RESID 167 (I): HA 4.648 4.648 3.737 0.911 RESID 167 (I): CA 23.636 23.636 63.112 -39.476 RESID 167 (I): CB 38.855 38.855 37.933 0.922 RESID 167 (I): H 8.180 8.180 8.443 -0.263 RESID 168 (S): N 115.414 115.414 115.626 -0.212 RESID 168 (S): HA 4.378 4.378 4.217 0.161 RESID 168 (S): CA 21.235 21.235 59.681 -38.446 RESID 168 (S): CB 26.564 26.564 63.267 -36.703 RESID 168 (S): H 8.578 8.578 8.170 0.408 RESID 169 (H): N 113.925 113.925 115.415 -1.490 RESID 169 (H): HA 4.662 4.662 4.785 -0.123 RESID 169 (H): CA 17.936 17.936 54.406 -36.470 RESID 169 (H): CB 30.037 30.037 30.924 -0.887 RESID 169 (H): H 6.895 6.895 7.230 -0.335 RESID 170 (M): N 116.287 116.287 116.420 -0.133 RESID 170 (M): HA 4.628 4.628 4.830 -0.202 RESID 170 (M): CA 15.843 15.843 53.483 -37.639 RESID 170 (M): CB 35.509 35.509 36.195 -0.686 RESID 170 (M): H 8.205 8.205 8.347 -0.142 RESID 171 (V): N 121.390 121.390 124.880 -3.490 RESID 171 (V): HA 4.690 4.690 3.852 0.838 RESID 171 (V): CA 28.094 28.094 65.666 -37.572 RESID 171 (V): CB 32.225 32.225 32.123 0.102 RESID 171 (V): H 9.582 9.582 8.973 0.610 RESID 172 (A): N 125.175 125.175 121.111 4.064 RESID 172 (A): HA 4.192 4.192 4.285 -0.093 RESID 172 (A): CA 16.763 16.763 54.395 -37.632 RESID 172 (A): CB 18.619 18.619 18.538 0.081 RESID 172 (A): H 9.104 9.104 8.235 0.869 RESID 173 (S): N 110.752 110.752 110.643 0.109 RESID 173 (S): HA 4.678 4.678 4.549 0.129 RESID 173 (S): CA 18.224 18.224 57.854 -39.630 RESID 173 (S): CB 25.940 25.940 64.432 -38.492 RESID 173 (S): H 8.036 8.036 7.998 0.038 RESID 174 (C): C 125.853 125.853 174.317 -48.464 RESID 174 (C): CA 19.867 19.867 58.269 -38.402 RESID 174 (C): CB 31.223 31.223 27.878 3.345 RESID 175 (P): HA 4.410 4.410 4.262 0.148 RESID 175 (P): CA 26.044 26.044 64.454 -38.410 RESID 175 (P): CB 32.170 32.170 31.618 0.552 RESID 176 (L): N 121.682 121.682 119.381 2.301 RESID 176 (L): HA 4.293 4.293 4.168 0.125 RESID 176 (L): CA 18.579 18.579 56.961 -38.382 RESID 176 (L): CB 41.777 41.777 41.959 -0.182 RESID 176 (L): H 8.448 8.448 7.308 1.140 RESID 177 (K): N 121.630 121.630 119.413 2.217 RESID 177 (K): HA 3.292 3.292 3.842 -0.550 RESID 177 (K): CA 19.459 19.459 58.824 -39.365 RESID 177 (K): CB 32.203 32.203 30.566 1.637 RESID 177 (K): H 7.434 7.434 7.493 -0.059 RESID 178 (A): N 121.311 121.311 122.154 -0.843 RESID 178 (A): HA 4.151 4.151 4.077 0.074 RESID 178 (A): CA 15.328 15.328 54.408 -39.081 RESID 178 (A): CB 18.722 18.722 18.444 0.278 RESID 178 (A): H 7.454 7.454 8.129 -0.675 RESID 179 (Q): N 117.386 117.386 113.524 3.862 RESID 179 (Q): HA 4.260 4.260 4.534 -0.274 RESID 179 (Q): CA 18.268 18.268 55.617 -37.349 RESID 179 (Q): CB 29.347 29.347 28.661 0.686 RESID 179 (Q): H 7.724 7.724 7.949 -0.225 RESID 180 (Q): N 119.845 119.845 117.820 2.025 RESID 180 (Q): HA 4.336 4.336 4.660 -0.324 RESID 180 (Q): CA 18.105 18.105 56.241 -38.136 RESID 180 (Q): CB 29.695 29.695 31.334 -1.639 RESID 180 (Q): H 7.990 7.990 7.815 0.175 RESID 181 (G): N 109.618 109.618 107.275 2.343 RESID 181 (G): CA 44.760 44.760 45.340 -0.580 RESID 181 (G): H 8.140 8.140 7.942 0.198 RESID 182 (P): HA 4.447 4.447 4.364 0.083 RESID 182 (P): CA 25.548 25.548 63.003 -37.455 RESID 182 (P): CB 32.210 32.210 32.077 0.133 RESID 183 (S): N 115.904 115.904 115.214 0.690 RESID 183 (S): HA 4.451 4.451 4.450 0.001 RESID 183 (S): CA 20.426 20.426 57.891 -37.465 RESID 183 (S): CB 25.923 25.923 64.597 -38.674 RESID 183 (S): H 8.374 8.374 7.688 0.686 RESID 184 (A): N 126.051 126.051 120.495 5.556 RESID 184 (A): HA 4.342 4.342 4.503 -0.161 RESID 184 (A): CA 14.752 14.752 52.296 -37.544 RESID 184 (A): CB 19.335 19.335 19.915 -0.580 RESID 184 (A): H 8.264 8.264 8.555 -0.291 RESID 185 (Q): N 119.425 119.425 117.615 1.810 RESID 185 (Q): HA 4.348 4.348 4.522 -0.174 RESID 185 (Q): CA 17.991 17.991 54.949 -36.958 RESID 185 (Q): CB 29.672 29.672 31.411 -1.739 RESID 185 (Q): H 8.239 8.239 7.914 0.325 N HA C CA CB H RESID 126 (G): 2.615 ----- ----- 0.272 ----- -0.192 RESID 127 (K): 1.500 -0.412 ----- -35.985 -1.337 0.283 RESID 128 (S): 1.326 0.307 ----- -37.895 -36.449 -0.214 RESID 129 (M): 5.956 -1.001 ----- -36.284 -3.499 0.655 RESID 130 (Q): 3.322 -0.361 ----- -36.780 -2.350 0.181 RESID 131 (K): 4.670 -0.240 ----- -38.145 -0.139 -0.088 RESID 132 (R): 3.105 -0.353 ----- -36.218 -0.302 0.650 RESID 133 (R): 3.015 0.214 ----- -38.773 0.636 0.011 RESID 134 (S): 5.557 0.207 ----- -39.069 -36.206 -0.449 RESID 135 (K): 3.059 0.170 ----- -39.005 0.120 -0.185 RESID 136 (G): 5.909 ----- ----- 0.286 ----- 0.761 RESID 137 (D): 1.469 -0.219 ----- -38.316 -0.344 -0.145 RESID 138 (R): 1.403 0.373 ----- -37.781 -1.328 0.109 RESID 139 (C): ----- ----- -48.012 -38.038 2.525 ----- RESID 140 (Y): 4.786 0.348 ----- -39.543 0.280 0.508 RESID 141 (N): 5.612 0.205 ----- -35.727 -0.538 2.155 RESID 142 (C): ----- ----- -166.434 -37.391 3.573 ----- RESID 143 (G): 2.595 ----- ----- 1.191 ----- 0.187 RESID 144 (G): 6.333 ----- ----- 0.750 ----- 1.782 RESID 145 (L): 0.799 -0.059 ----- -38.066 0.497 -0.071 RESID 146 (D): -7.839 0.002 ----- -38.348 -1.260 0.020 RESID 147 (H): -0.009 -0.013 ----- -36.150 -0.898 -0.072 RESID 148 (H): 1.130 0.136 ----- -40.931 -1.251 0.160 RESID 149 (A): 0.185 0.364 ----- -36.126 -0.569 0.281 RESID 150 (K): 2.993 -0.039 ----- -37.569 -0.179 0.812 RESID 151 (E): -1.149 0.096 ----- -38.328 -0.925 -0.366 RESID 152 (C): ----- ----- -50.554 -35.735 1.829 ----- RESID 153 (K): 5.319 -0.159 ----- -37.985 0.713 -0.060 RESID 154 (L): 5.239 -0.265 ----- -36.026 0.122 0.859 RESID 155 (P): ----- 0.036 ----- -37.735 -0.857 ----- RESID 156 (P): ----- -0.053 ----- -37.070 0.310 ----- RESID 157 (Q): 0.784 0.011 ----- -39.011 1.736 0.504 RESID 158 (P): ----- -0.058 ----- -38.080 -0.160 ----- RESID 159 (K): -0.388 -0.138 ----- -36.882 0.677 0.011 RESID 160 (K): 4.007 0.598 ----- -40.916 3.137 0.455 RESID 161 (C): ----- ----- -47.899 -36.359 2.200 ----- RESID 162 (H): 1.026 0.204 ----- -36.316 3.381 -0.563 RESID 163 (F): 5.026 -0.205 ----- -36.531 -1.011 2.111 RESID 164 (C): ----- ----- -55.788 -35.925 4.518 ----- RESID 165 (Q): -1.416 0.007 ----- -36.751 -0.399 -0.282 RESID 166 (S): 0.574 -0.106 ----- -37.493 -36.129 0.777 RESID 167 (I): -5.102 0.911 ----- -39.476 0.922 -0.263 RESID 168 (S): -0.212 0.161 ----- -38.446 -36.703 0.408 RESID 169 (H): -1.490 -0.123 ----- -36.470 -0.887 -0.335 RESID 170 (M): -0.133 -0.202 ----- -37.639 -0.686 -0.142 RESID 171 (V): -3.490 0.838 ----- -37.572 0.102 0.610 RESID 172 (A): 4.064 -0.093 ----- -37.632 0.081 0.869 RESID 173 (S): 0.109 0.129 ----- -39.630 -38.492 0.038 RESID 174 (C): ----- ----- -48.464 -38.402 3.345 ----- RESID 175 (P): ----- 0.148 ----- -38.410 0.552 ----- RESID 176 (L): 2.301 0.125 ----- -38.382 -0.182 1.140 RESID 177 (K): 2.217 -0.550 ----- -39.365 1.637 -0.059 RESID 178 (A): -0.843 0.074 ----- -39.081 0.278 -0.675 RESID 179 (Q): 3.862 -0.274 ----- -37.349 0.686 -0.225 RESID 180 (Q): 2.025 -0.324 ----- -38.136 -1.639 0.175 RESID 181 (G): 2.343 ----- ----- -0.580 ----- 0.198 RESID 182 (P): ----- 0.083 ----- -37.455 0.133 ----- RESID 183 (S): 0.690 0.001 ----- -37.465 -38.674 0.686 RESID 184 (A): 5.556 -0.161 ----- -37.544 -0.580 -0.291 RESID 185 (Q): 1.810 -0.174 ----- -36.958 -1.739 0.325 DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 49 Average Difference: -1.882 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 60 Average Difference: -0.010 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 81.972 ppm Count: 6 Average Difference: 69.525 +/- 47.569 ppm DATA CS_STAT_INFO CA RMS: 36.135 ppm Count: 60 Average Difference: 34.546 +/- 10.688 ppm DATA CS_STAT_INFO CB RMS: 12.354 ppm Count: 55 Average Difference: 3.849 +/- 11.848 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 49 Average Difference: -0.266 +/- 0.615 ppm