For BMRB entry 19966: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 5.027 -0.522 RESID 176 (S): CA 57.901 57.901 57.441 0.459 RESID 176 (S): CB 63.955 63.955 65.412 -1.457 RESID 177 (L): N 124.292 124.292 122.795 1.497 RESID 177 (L): HA 4.291 4.291 5.024 -0.733 RESID 177 (L): CA 55.620 55.620 54.282 1.338 RESID 177 (L): CB 42.389 42.389 45.011 -2.622 RESID 177 (L): H 8.509 8.509 8.863 -0.354 RESID 178 (R): N 120.240 120.240 122.235 -1.995 RESID 178 (R): HA 4.219 4.219 4.555 -0.336 RESID 178 (R): CA 56.755 56.755 55.599 1.156 RESID 178 (R): CB 30.701 30.701 31.305 -0.604 RESID 178 (R): H 8.245 8.245 8.506 -0.261 RESID 179 (Q): N 120.577 120.577 123.515 -2.938 RESID 179 (Q): HA 4.290 4.290 4.495 -0.205 RESID 179 (Q): CA 56.618 56.618 55.281 1.337 RESID 179 (Q): CB 29.428 29.428 29.949 -0.521 RESID 179 (Q): H 8.194 8.194 8.372 -0.178 RESID 180 (R): N 121.596 121.596 120.898 0.698 RESID 180 (R): HA 4.242 4.242 4.513 -0.271 RESID 180 (R): CA 56.372 56.372 55.978 0.394 RESID 180 (R): CB 30.830 30.830 31.364 -0.534 RESID 180 (R): H 8.347 8.347 8.585 -0.238 RESID 181 (L): N 122.669 122.669 122.853 -0.184 RESID 181 (L): HA 4.246 4.246 4.569 -0.323 RESID 181 (L): CA 55.758 55.758 54.376 1.382 RESID 181 (L): CB 42.261 42.261 45.761 -3.500 RESID 181 (L): H 8.272 8.272 8.157 0.115 RESID 182 (Q): N 119.205 119.205 115.189 4.016 RESID 182 (Q): HA 4.242 4.242 3.994 0.248 RESID 182 (Q): CA 56.452 56.452 57.380 -0.928 RESID 182 (Q): CB 29.838 29.838 27.657 2.181 RESID 182 (Q): H 8.279 8.279 8.792 -0.513 RESID 183 (D): N 120.061 120.061 120.419 -0.358 RESID 183 (D): HA 4.621 4.621 4.430 0.191 RESID 183 (D): CA 54.458 54.458 56.014 -1.556 RESID 183 (D): CB 40.744 40.744 40.536 0.208 RESID 183 (D): H 8.182 8.182 8.799 -0.617 RESID 184 (T): N 112.892 112.892 109.399 3.493 RESID 184 (T): HA 4.288 4.288 4.413 -0.125 RESID 184 (T): CA 61.912 61.912 61.552 0.360 RESID 184 (T): CB 69.739 69.739 69.885 -0.146 RESID 184 (T): H 7.980 7.980 7.663 0.317 RESID 185 (V): N 121.435 121.435 122.288 -0.853 RESID 185 (V): HA 4.041 4.041 3.681 0.360 RESID 185 (V): CA 62.890 62.890 63.643 -0.753 RESID 185 (V): CB 32.642 32.642 31.855 0.787 RESID 185 (V): H 7.980 7.980 7.959 0.021 RESID 186 (G): N 110.923 110.923 109.013 1.910 RESID 186 (G): CA 45.424 45.424 45.589 -0.165 RESID 186 (G): H 8.326 8.326 7.711 0.615 RESID 187 (L): N 120.586 120.586 125.488 -4.902 RESID 187 (L): HA 4.261 4.261 4.968 -0.707 RESID 187 (L): CA 55.351 55.351 54.017 1.334 RESID 187 (L): CB 42.624 42.624 44.839 -2.215 RESID 187 (L): H 7.899 7.899 8.084 -0.185 RESID 188 (C): N 118.574 118.574 117.720 0.854 RESID 188 (C): HA 4.374 4.374 5.197 -0.823 RESID 188 (C): CA 57.984 57.984 57.961 0.023 RESID 188 (C): CB 28.232 28.232 30.922 -2.690 RESID 188 (C): H 8.089 8.089 8.537 -0.448 RESID 189 (F): N 122.189 122.189 120.476 1.713 RESID 189 (F): HA 4.241 4.241 5.051 -0.809 RESID 189 (F): CA 55.932 55.932 56.817 -0.885 RESID 189 (F): CB 43.424 43.424 40.215 3.209 RESID 189 (F): H 8.158 8.158 8.796 -0.638 RESID 190 (P): HA 4.386 4.386 4.625 -0.239 RESID 190 (P): CA 63.412 63.412 62.738 0.674 RESID 190 (P): CB 32.117 32.117 32.527 -0.410 RESID 191 (M): N 119.453 119.453 119.656 -0.203 RESID 191 (M): HA 4.406 4.406 4.696 -0.290 RESID 191 (M): CA 55.650 55.650 55.098 0.552 RESID 191 (M): CB 32.680 32.680 34.339 -1.659 RESID 191 (M): H 8.289 8.289 8.408 -0.119 RESID 192 (R): N 121.389 121.389 118.606 2.783 RESID 192 (R): HA 4.261 4.261 4.168 0.093 RESID 192 (R): CA 56.353 56.353 56.459 -0.106 RESID 192 (R): CB 30.961 30.961 31.602 -0.641 RESID 192 (R): H 8.240 8.240 8.534 -0.294 RESID 193 (T): N 114.176 114.176 112.818 1.358 RESID 193 (T): HA 4.256 4.256 3.969 0.287 RESID 193 (T): CA 61.472 61.472 62.314 -0.842 RESID 193 (T): CB 69.863 69.863 68.450 1.413 RESID 193 (T): H 7.986 7.986 7.967 0.019 RESID 194 (Y): N 121.471 121.471 122.778 -1.307 RESID 194 (Y): HA 4.571 4.571 4.833 -0.262 RESID 194 (Y): CA 57.694 57.694 56.306 1.388 RESID 194 (Y): CB 39.137 39.137 38.647 0.491 RESID 194 (Y): H 8.156 8.156 8.230 -0.074 RESID 195 (S): N 116.763 116.763 116.206 0.557 RESID 195 (S): HA 4.370 4.370 4.470 -0.100 RESID 195 (S): CA 58.098 58.098 59.276 -1.178 RESID 195 (S): CB 63.873 63.873 63.462 0.411 RESID 195 (S): H 8.122 8.122 8.092 0.030 RESID 196 (K): N 122.606 122.606 120.955 1.651 RESID 196 (K): HA 4.240 4.240 4.422 -0.182 RESID 196 (K): CA 56.804 56.804 56.245 0.559 RESID 196 (K): CB 33.055 33.055 32.733 0.322 RESID 196 (K): H 8.271 8.271 7.883 0.388 RESID 197 (Q): N 120.211 120.211 118.575 1.636 RESID 197 (Q): HA 4.315 4.315 4.038 0.277 RESID 197 (Q): CA 55.905 55.905 56.576 -0.671 RESID 197 (Q): CB 29.625 29.625 27.098 2.527 RESID 197 (Q): H 8.242 8.242 8.906 -0.664 RESID 198 (S): N 116.874 116.874 113.636 3.238 RESID 198 (S): HA 4.378 4.378 4.477 -0.099 RESID 198 (S): CA 58.228 58.228 58.797 -0.569 RESID 198 (S): CB 63.859 63.859 63.097 0.762 RESID 198 (S): H 8.231 8.231 8.646 -0.415 RESID 199 (K): N 123.213 123.213 118.972 4.241 RESID 199 (K): HA 4.555 4.555 4.560 -0.005 RESID 199 (K): CA 54.311 54.311 54.611 -0.299 RESID 199 (K): CB 32.707 32.707 31.749 0.958 RESID 199 (K): H 8.165 8.165 7.688 0.477 RESID 200 (P): HA 4.302 4.302 4.539 -0.237 RESID 200 (P): CA 62.922 62.922 62.508 0.414 RESID 200 (P): CB 32.036 32.036 32.496 -0.460 RESID 201 (L): N 121.543 121.543 121.024 0.519 RESID 201 (L): HA 4.194 4.194 4.535 -0.341 RESID 201 (L): CA 55.166 55.166 54.790 0.376 RESID 201 (L): CB 42.593 42.593 41.762 0.831 RESID 201 (L): H 8.155 8.155 8.349 -0.194 RESID 202 (F): N 119.250 119.250 123.260 -4.010 RESID 202 (F): HA 4.618 4.618 4.821 -0.203 RESID 202 (F): CA 57.263 57.263 58.239 -0.976 RESID 202 (F): CB 39.654 39.654 41.382 -1.728 RESID 202 (F): H 8.067 8.067 8.210 -0.143 RESID 203 (S): N 116.041 116.041 116.838 -0.797 RESID 203 (S): HA 4.373 4.373 4.577 -0.204 RESID 203 (S): CA 58.103 58.103 58.055 0.048 RESID 203 (S): CB 63.765 63.765 64.171 -0.406 RESID 203 (S): H 8.124 8.124 8.411 -0.287 RESID 204 (N): N 120.480 120.480 120.345 0.135 RESID 204 (N): HA 4.628 4.628 4.779 -0.151 RESID 204 (N): CA 53.271 53.271 54.132 -0.861 RESID 204 (N): CB 38.788 38.788 39.008 -0.220 RESID 204 (N): H 8.367 8.367 8.034 0.333 RESID 205 (K): N 120.331 120.331 121.617 -1.286 RESID 205 (K): HA 4.222 4.222 4.419 -0.197 RESID 205 (K): CA 56.682 56.682 56.952 -0.270 RESID 205 (K): CB 32.864 32.864 33.147 -0.283 RESID 205 (K): H 8.124 8.124 8.536 -0.412 RESID 206 (R): N 120.922 120.922 123.675 -2.753 RESID 206 (R): HA 4.214 4.214 4.791 -0.577 RESID 206 (R): CA 56.345 56.345 55.871 0.474 RESID 206 (R): CB 30.697 30.697 31.814 -1.117 RESID 206 (R): H 8.045 8.045 8.622 -0.577 RESID 207 (K): N 122.214 122.214 122.135 0.079 RESID 207 (K): HA 4.235 4.235 4.567 -0.332 RESID 207 (K): CA 56.151 56.151 55.425 0.726 RESID 207 (K): CB 33.174 33.174 32.979 0.195 RESID 207 (K): H 8.190 8.190 8.267 -0.077 RESID 208 (I): N 121.192 121.192 120.289 0.903 RESID 208 (I): HA 4.043 4.043 4.143 -0.100 RESID 208 (I): CA 61.215 61.215 61.229 -0.014 RESID 208 (I): CB 38.635 38.635 38.309 0.326 RESID 208 (I): H 8.108 8.108 8.221 -0.113 RESID 209 (H): N 123.241 123.241 120.884 2.357 RESID 209 (H): HA 4.758 4.758 4.698 0.060 RESID 209 (H): CA 55.061 55.061 55.888 -0.827 RESID 209 (H): CB 29.235 29.235 31.661 -2.426 RESID 209 (H): H 8.777 8.777 8.530 0.247 RESID 210 (L): N 124.314 124.314 124.222 0.092 RESID 210 (L): HA 4.173 4.173 4.339 -0.166 RESID 210 (L): CA 57.105 57.105 55.810 1.295 RESID 210 (L): CB 41.970 41.970 42.047 -0.077 RESID 210 (L): H 8.632 8.632 8.442 0.190 RESID 211 (S): N 113.580 113.580 114.583 -1.003 RESID 211 (S): HA 4.218 4.218 4.517 -0.299 RESID 211 (S): CA 59.648 59.648 57.346 2.302 RESID 211 (S): CB 62.789 62.789 63.830 -1.041 RESID 211 (S): H 8.449 8.449 7.959 0.490 RESID 212 (E): N 120.551 120.551 124.336 -3.785 RESID 212 (E): HA 4.209 4.209 4.270 -0.061 RESID 212 (E): CA 57.535 57.535 56.024 1.511 RESID 212 (E): CB 29.760 29.760 29.567 0.193 RESID 212 (E): H 7.916 7.916 8.552 -0.636 RESID 213 (L): N 120.474 120.474 125.256 -4.782 RESID 213 (L): HA 4.188 4.188 4.575 -0.387 RESID 213 (L): CA 56.455 56.455 54.175 2.280 RESID 213 (L): CB 42.284 42.284 40.331 1.953 RESID 213 (L): H 7.918 7.918 8.278 -0.360 RESID 214 (M): N 116.728 116.728 115.755 0.973 RESID 214 (M): HA 4.373 4.373 4.052 0.321 RESID 214 (M): CA 55.583 55.583 56.485 -0.902 RESID 214 (M): CB 32.313 32.313 32.349 -0.036 RESID 214 (M): H 7.804 7.804 8.052 -0.248 RESID 215 (L): N 120.281 120.281 115.395 4.886 RESID 215 (L): HA 4.305 4.305 4.681 -0.376 RESID 215 (L): CA 55.333 55.333 55.042 0.291 RESID 215 (L): CB 42.834 42.834 42.604 0.230 RESID 215 (L): H 7.506 7.506 8.181 -0.675 RESID 216 (E): N 118.711 118.711 121.459 -2.748 RESID 216 (E): HA 4.291 4.291 4.647 -0.356 RESID 216 (E): CA 56.896 56.896 56.652 0.244 RESID 216 (E): CB 29.952 29.952 29.647 0.305 RESID 216 (E): H 8.204 8.204 8.519 -0.315 RESID 217 (K): N 119.136 119.136 120.938 -1.802 RESID 217 (K): HA 4.334 4.334 4.506 -0.172 RESID 217 (K): CA 54.685 54.685 55.776 -1.091 RESID 217 (K): CB 33.689 33.689 34.059 -0.370 RESID 217 (K): H 7.816 7.816 7.978 -0.162 RESID 218 (C): N 124.106 124.106 123.731 0.375 RESID 218 (C): HA 2.313 2.313 4.721 -2.408 RESID 218 (C): CA 55.720 55.720 56.500 -0.780 RESID 218 (C): CB 27.989 27.989 27.043 0.946 RESID 218 (C): H 8.269 8.269 8.356 -0.087 RESID 219 (P): HA 4.191 4.191 3.567 0.624 RESID 219 (P): CA 62.954 62.954 61.942 1.012 RESID 219 (P): CB 31.379 31.379 31.410 -0.031 RESID 220 (F): N 119.568 119.568 118.726 0.842 RESID 220 (F): HA 4.930 4.930 4.455 0.475 RESID 220 (F): CA 54.738 54.738 55.960 -1.222 RESID 220 (F): CB 39.808 39.808 37.704 2.104 RESID 220 (F): H 6.963 6.963 7.825 -0.862 RESID 221 (P): HA 4.290 4.290 4.432 -0.142 RESID 221 (P): CA 62.727 62.727 62.565 0.162 RESID 221 (P): CB 32.251 32.251 32.031 0.220 RESID 222 (A): N 127.256 127.256 124.969 2.287 RESID 222 (A): HA 4.047 4.047 4.075 -0.028 RESID 222 (A): CA 53.784 53.784 52.779 1.005 RESID 222 (A): CB 18.266 18.266 18.893 -0.627 RESID 222 (A): H 8.718 8.718 8.267 0.451 RESID 223 (G): N 109.449 109.449 107.650 1.799 RESID 223 (G): CA 45.368 45.368 45.196 0.172 RESID 223 (G): H 8.825 8.825 8.806 0.019 RESID 224 (S): N 114.200 114.200 114.569 -0.369 RESID 224 (S): HA 4.444 4.444 4.645 -0.201 RESID 224 (S): CA 58.172 58.172 56.962 1.210 RESID 224 (S): CB 65.665 65.665 66.267 -0.602 RESID 224 (S): H 7.865 7.865 7.668 0.197 RESID 225 (D): N 122.800 122.800 122.800 0.000 RESID 225 (D): HA 4.349 4.349 4.479 -0.130 RESID 225 (D): CA 57.200 57.200 56.420 0.780 RESID 225 (D): CB 40.259 40.259 40.936 -0.677 RESID 225 (D): H 8.904 8.904 8.887 0.017 RESID 226 (L): N 117.962 117.962 119.557 -1.595 RESID 226 (L): HA 3.751 3.751 4.047 -0.296 RESID 226 (L): CA 57.402 57.402 57.419 -0.017 RESID 226 (L): CB 40.438 40.438 41.289 -0.851 RESID 226 (L): H 8.011 8.011 7.903 0.108 RESID 227 (A): N 120.417 120.417 120.686 -0.269 RESID 227 (A): HA 4.056 4.056 4.212 -0.156 RESID 227 (A): CA 55.382 55.382 55.272 0.110 RESID 227 (A): CB 19.009 19.009 18.166 0.843 RESID 227 (A): H 7.669 7.669 7.785 -0.116 RESID 228 (Q): N 118.234 118.234 118.376 -0.142 RESID 228 (Q): HA 4.228 4.228 4.126 0.102 RESID 228 (Q): CA 58.890 58.890 59.082 -0.192 RESID 228 (Q): CB 28.414 28.414 28.852 -0.438 RESID 228 (Q): H 7.995 7.995 7.901 0.094 RESID 229 (K): N 118.957 118.957 119.882 -0.925 RESID 229 (K): HA 4.017 4.017 4.117 -0.100 RESID 229 (K): CA 58.993 58.993 59.699 -0.706 RESID 229 (K): CB 32.762 32.762 32.440 0.323 RESID 229 (K): H 7.961 7.961 8.375 -0.414 RESID 230 (W): N 120.011 120.011 123.112 -3.101 RESID 230 (W): HA 4.077 4.077 4.326 -0.249 RESID 230 (W): CA 61.572 61.572 61.524 0.048 RESID 230 (W): CB 30.023 30.023 29.513 0.510 RESID 230 (W): H 8.362 8.362 8.855 -0.493 RESID 231 (H): N 114.262 114.262 118.130 -3.868 RESID 231 (H): HA 4.206 4.206 3.780 0.426 RESID 231 (H): CA 59.038 59.038 58.935 0.103 RESID 231 (H): CB 28.578 28.578 30.374 -1.796 RESID 231 (H): H 8.338 8.338 8.355 -0.017 RESID 232 (L): N 119.648 119.648 118.862 0.786 RESID 232 (L): HA 4.089 4.089 4.003 0.086 RESID 232 (L): CA 57.295 57.295 57.810 -0.515 RESID 232 (L): CB 42.318 42.318 42.662 -0.344 RESID 232 (L): H 7.876 7.876 7.713 0.163 RESID 233 (I): N 118.927 118.927 113.669 5.258 RESID 233 (I): HA 3.777 3.777 4.052 -0.275 RESID 233 (I): CA 63.255 63.255 61.153 2.103 RESID 233 (I): CB 38.340 38.340 39.184 -0.845 RESID 233 (I): H 7.891 7.891 7.267 0.624 RESID 234 (K): N 120.681 120.681 115.580 5.101 RESID 234 (K): HA 3.864 3.864 3.416 0.448 RESID 234 (K): CA 57.053 57.053 56.988 0.065 RESID 234 (K): CB 31.715 31.715 28.603 3.112 RESID 234 (K): H 7.856 7.856 8.037 -0.181 RESID 235 (Q): N 117.217 117.217 112.302 4.915 RESID 235 (Q): HA 4.134 4.134 4.303 -0.169 RESID 235 (Q): CA 56.436 56.436 55.060 1.376 RESID 235 (Q): CB 29.204 29.204 30.683 -1.479 RESID 235 (Q): H 7.783 7.783 8.036 -0.253 RESID 236 (H): N 116.811 116.811 119.567 -2.756 RESID 236 (H): HA 4.667 4.667 4.964 -0.297 RESID 236 (H): CA 54.740 54.740 56.138 -1.397 RESID 236 (H): CB 28.918 28.918 32.900 -3.982 RESID 236 (H): H 8.036 8.036 8.118 -0.082 RESID 237 (T): N 114.129 114.129 116.635 -2.506 RESID 237 (T): HA 4.285 4.285 4.237 0.048 RESID 237 (T): CA 61.844 61.844 61.508 0.336 RESID 237 (T): CB 69.923 69.923 69.319 0.604 RESID 237 (T): H 7.886 7.886 8.611 -0.725 RESID 238 (A): N 127.265 127.265 126.381 0.884 RESID 238 (A): HA 4.549 4.549 4.455 0.094 RESID 238 (A): CA 50.498 50.498 51.052 -0.554 RESID 238 (A): CB 18.350 18.350 18.960 -0.611 RESID 238 (A): H 8.184 8.184 8.143 0.041 RESID 239 (P): HA 4.416 4.416 4.513 -0.097 RESID 239 (P): CA 62.839 62.839 63.097 -0.258 RESID 239 (P): CB 32.161 32.161 30.264 1.897 RESID 240 (V): N 119.468 119.468 120.287 -0.819 RESID 240 (V): HA 4.080 4.080 4.431 -0.351 RESID 240 (V): CA 61.947 61.947 61.465 0.482 RESID 240 (V): CB 33.040 33.040 31.904 1.137 RESID 240 (V): H 8.119 8.119 7.983 0.136 RESID 241 (S): N 120.250 120.250 117.003 3.247 RESID 241 (S): HA 4.724 4.724 4.984 -0.260 RESID 241 (S): CA 56.209 56.209 56.467 -0.258 RESID 241 (S): CB 63.263 63.263 63.665 -0.402 RESID 241 (S): H 8.326 8.326 8.089 0.237 RESID 242 (P): HA 4.387 4.387 4.628 -0.241 RESID 242 (P): CA 63.127 63.127 62.810 0.316 RESID 242 (P): CB 32.107 32.107 32.600 -0.493 RESID 243 (H): N 117.518 117.518 117.363 0.155 RESID 243 (H): HA 4.689 4.689 4.813 -0.124 RESID 243 (H): CA 54.072 54.072 56.116 -2.044 RESID 243 (H): CB 29.471 29.471 30.512 -1.041 RESID 243 (H): H 8.297 8.297 8.644 -0.347 N HA C CA CB H RESID 177 (L): 1.497 -0.733 ----- 1.338 -2.622 -0.354 RESID 178 (R): -1.995 -0.336 ----- 1.156 -0.604 -0.261 RESID 179 (Q): -2.938 -0.205 ----- 1.337 -0.521 -0.178 RESID 180 (R): 0.698 -0.271 ----- 0.394 -0.534 -0.238 RESID 181 (L): -0.184 -0.323 ----- 1.382 -3.500 0.115 RESID 182 (Q): 4.016 0.248 ----- -0.928 2.181 -0.513 RESID 183 (D): -0.358 0.191 ----- -1.556 0.208 -0.617 RESID 184 (T): 3.493 -0.125 ----- 0.360 -0.146 0.317 RESID 185 (V): -0.853 0.360 ----- -0.753 0.787 0.021 RESID 186 (G): 1.910 ----- ----- -0.165 ----- 0.615 RESID 187 (L): -4.902 -0.707 ----- 1.334 -2.215 -0.185 RESID 188 (C): 0.854 -0.823 ----- 0.023 -2.690 -0.448 RESID 189 (F): 1.713 -0.809 ----- -0.885 3.209 -0.638 RESID 190 (P): ----- -0.239 ----- 0.674 -0.410 ----- RESID 191 (M): -0.203 -0.290 ----- 0.552 -1.659 -0.119 RESID 192 (R): 2.783 0.093 ----- -0.106 -0.641 -0.294 RESID 193 (T): 1.358 0.287 ----- -0.842 1.413 0.019 RESID 194 (Y): -1.307 -0.262 ----- 1.388 0.491 -0.074 RESID 195 (S): 0.557 -0.100 ----- -1.178 0.411 0.030 RESID 196 (K): 1.651 -0.182 ----- 0.559 0.322 0.388 RESID 197 (Q): 1.636 0.277 ----- -0.671 2.527 -0.664 RESID 198 (S): 3.238 -0.099 ----- -0.569 0.762 -0.415 RESID 199 (K): 4.241 -0.005 ----- -0.299 0.958 0.477 RESID 200 (P): ----- -0.237 ----- 0.414 -0.460 ----- RESID 201 (L): 0.519 -0.341 ----- 0.376 0.831 -0.194 RESID 202 (F): -4.010 -0.203 ----- -0.976 -1.728 -0.143 RESID 203 (S): -0.797 -0.204 ----- 0.048 -0.406 -0.287 RESID 204 (N): 0.135 -0.151 ----- -0.861 -0.220 0.333 RESID 205 (K): -1.286 -0.197 ----- -0.270 -0.283 -0.412 RESID 206 (R): -2.753 -0.577 ----- 0.474 -1.117 -0.577 RESID 207 (K): 0.079 -0.332 ----- 0.726 0.195 -0.077 RESID 208 (I): 0.903 -0.100 ----- -0.014 0.326 -0.113 RESID 209 (H): 2.357 0.060 ----- -0.827 -2.426 0.247 RESID 210 (L): 0.092 -0.166 ----- 1.295 -0.077 0.190 RESID 211 (S): -1.003 -0.299 ----- 2.302 -1.041 0.490 RESID 212 (E): -3.785 -0.061 ----- 1.511 0.193 -0.636 RESID 213 (L): -4.782 -0.387 ----- 2.280 1.953 -0.360 RESID 214 (M): 0.973 0.321 ----- -0.902 -0.036 -0.248 RESID 215 (L): 4.886 -0.376 ----- 0.291 0.230 -0.675 RESID 216 (E): -2.748 -0.356 ----- 0.244 0.305 -0.315 RESID 217 (K): -1.802 -0.172 ----- -1.091 -0.370 -0.162 RESID 218 (C): 0.375 -2.408 ----- -0.780 0.946 -0.087 RESID 219 (P): ----- 0.624 ----- 1.012 -0.031 ----- RESID 220 (F): 0.842 0.475 ----- -1.222 2.104 -0.862 RESID 221 (P): ----- -0.142 ----- 0.162 0.220 ----- RESID 222 (A): 2.287 -0.028 ----- 1.005 -0.627 0.451 RESID 223 (G): 1.799 ----- ----- 0.172 ----- 0.019 RESID 224 (S): -0.369 -0.201 ----- 1.210 -0.602 0.197 RESID 225 (D): 0.000 -0.130 ----- 0.780 -0.677 0.017 RESID 226 (L): -1.595 -0.296 ----- -0.017 -0.851 0.108 RESID 227 (A): -0.269 -0.156 ----- 0.110 0.843 -0.116 RESID 228 (Q): -0.142 0.102 ----- -0.192 -0.438 0.094 RESID 229 (K): -0.925 -0.100 ----- -0.706 0.323 -0.414 RESID 230 (W): -3.101 -0.249 ----- 0.048 0.510 -0.493 RESID 231 (H): -3.868 0.426 ----- 0.103 -1.796 -0.017 RESID 232 (L): 0.786 0.086 ----- -0.515 -0.344 0.163 RESID 233 (I): 5.258 -0.275 ----- 2.103 -0.845 0.624 RESID 234 (K): 5.101 0.448 ----- 0.065 3.112 -0.181 RESID 235 (Q): 4.915 -0.169 ----- 1.376 -1.479 -0.253 RESID 236 (H): -2.756 -0.297 ----- -1.397 -3.982 -0.082 RESID 237 (T): -2.506 0.048 ----- 0.336 0.604 -0.725 RESID 238 (A): 0.884 0.094 ----- -0.554 -0.611 0.041 RESID 239 (P): ----- -0.097 ----- -0.258 1.897 ----- RESID 240 (V): -0.819 -0.351 ----- 0.482 1.137 0.136 RESID 241 (S): 3.247 -0.260 ----- -0.258 -0.402 0.237 RESID 242 (P): ----- -0.241 ----- 0.316 -0.493 ----- RESID 243 (H): 0.155 -0.124 ----- -2.044 -1.041 -0.347 DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 61 Average Difference: -0.216 +/- 2.473 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 70 Average Difference: 0.162 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 68 Average Difference: -0.138 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 66 Average Difference: 0.157 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 61 Average Difference: 0.122 +/- 0.347 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.294 0.211 RESID 176 (S): CA 57.901 57.901 58.486 -0.585 RESID 176 (S): CB 63.955 63.955 63.632 0.323 RESID 177 (L): N 124.292 124.292 121.420 2.872 RESID 177 (L): HA 4.291 4.291 4.661 -0.370 RESID 177 (L): CA 55.620 55.620 54.500 1.120 RESID 177 (L): CB 42.389 42.389 43.333 -0.944 RESID 177 (L): H 8.509 8.509 8.166 0.343 RESID 178 (R): N 120.240 120.240 120.281 -0.041 RESID 178 (R): HA 4.219 4.219 4.378 -0.159 RESID 178 (R): CA 56.755 56.755 55.931 0.824 RESID 178 (R): CB 30.701 30.701 30.809 -0.108 RESID 178 (R): H 8.245 8.245 8.464 -0.220 RESID 179 (Q): N 120.577 120.577 118.348 2.229 RESID 179 (Q): HA 4.290 4.290 3.869 0.421 RESID 179 (Q): CA 56.618 56.618 57.873 -1.256 RESID 179 (Q): CB 29.428 29.428 27.836 1.592 RESID 179 (Q): H 8.194 8.194 8.708 -0.514 RESID 180 (R): N 121.596 121.596 118.030 3.566 RESID 180 (R): HA 4.242 4.242 3.896 0.346 RESID 180 (R): CA 56.372 56.372 56.245 0.127 RESID 180 (R): CB 30.830 30.830 28.865 1.965 RESID 180 (R): H 8.347 8.347 8.173 0.174 RESID 181 (L): N 122.669 122.669 120.720 1.949 RESID 181 (L): HA 4.246 4.246 4.136 0.110 RESID 181 (L): CA 55.758 55.758 55.638 0.120 RESID 181 (L): CB 42.261 42.261 40.749 1.512 RESID 181 (L): H 8.272 8.272 8.010 0.262 RESID 182 (Q): N 119.205 119.205 122.734 -3.529 RESID 182 (Q): HA 4.242 4.242 4.525 -0.283 RESID 182 (Q): CA 56.452 56.452 55.929 0.523 RESID 182 (Q): CB 29.838 29.838 29.378 0.459 RESID 182 (Q): H 8.279 8.279 8.464 -0.185 RESID 183 (D): N 120.061 120.061 122.250 -2.189 RESID 183 (D): HA 4.621 4.621 4.483 0.138 RESID 183 (D): CA 54.458 54.458 56.412 -1.954 RESID 183 (D): CB 40.744 40.744 40.344 0.400 RESID 183 (D): H 8.182 8.182 8.676 -0.494 RESID 184 (T): N 112.892 112.892 110.325 2.567 RESID 184 (T): HA 4.288 4.288 4.463 -0.175 RESID 184 (T): CA 61.912 61.912 61.381 0.531 RESID 184 (T): CB 69.739 69.739 68.806 0.933 RESID 184 (T): H 7.980 7.980 7.488 0.492 RESID 185 (V): N 121.435 121.435 118.994 2.441 RESID 185 (V): HA 4.041 4.041 3.707 0.334 RESID 185 (V): CA 62.890 62.890 63.742 -0.853 RESID 185 (V): CB 32.642 32.642 29.965 2.676 RESID 185 (V): H 7.980 7.980 8.374 -0.394 RESID 186 (G): N 110.923 110.923 109.218 1.705 RESID 186 (G): CA 45.424 45.424 44.486 0.938 RESID 186 (G): H 8.326 8.326 7.830 0.496 RESID 187 (L): N 120.586 120.586 123.341 -2.755 RESID 187 (L): HA 4.261 4.261 4.922 -0.661 RESID 187 (L): CA 55.351 55.351 53.684 1.667 RESID 187 (L): CB 42.624 42.624 45.035 -2.411 RESID 187 (L): H 7.899 7.899 8.313 -0.414 RESID 188 (C): N 118.574 118.574 124.927 -6.353 RESID 188 (C): HA 4.374 4.374 4.781 -0.407 RESID 188 (C): CA 57.984 57.984 58.517 -0.533 RESID 188 (C): CB 28.232 28.232 27.765 0.468 RESID 188 (C): H 8.089 8.089 8.730 -0.641 RESID 189 (F): N 122.189 122.189 122.042 0.147 RESID 189 (F): HA 4.241 4.241 4.639 -0.398 RESID 189 (F): CA 55.932 55.932 55.040 0.892 RESID 189 (F): CB 43.424 43.424 38.582 4.842 RESID 189 (F): H 8.158 8.158 8.136 0.022 RESID 190 (P): HA 4.386 4.386 4.571 -0.185 RESID 190 (P): CA 63.412 63.412 63.478 -0.066 RESID 190 (P): CB 32.117 32.117 30.077 2.040 RESID 191 (M): N 119.453 119.453 119.332 0.121 RESID 191 (M): HA 4.406 4.406 4.794 -0.388 RESID 191 (M): CA 55.650 55.650 54.836 0.814 RESID 191 (M): CB 32.680 32.680 33.262 -0.582 RESID 191 (M): H 8.289 8.289 7.976 0.313 RESID 192 (R): N 121.389 121.389 122.412 -1.023 RESID 192 (R): HA 4.261 4.261 4.669 -0.408 RESID 192 (R): CA 56.353 56.353 56.740 -0.387 RESID 192 (R): CB 30.961 30.961 31.250 -0.289 RESID 192 (R): H 8.240 8.240 7.974 0.266 RESID 193 (T): N 114.176 114.176 116.703 -2.527 RESID 193 (T): HA 4.256 4.256 4.658 -0.402 RESID 193 (T): CA 61.472 61.472 61.837 -0.365 RESID 193 (T): CB 69.863 69.863 69.797 0.066 RESID 193 (T): H 7.986 7.986 8.319 -0.333 RESID 194 (Y): N 121.471 121.471 124.759 -3.288 RESID 194 (Y): HA 4.571 4.571 4.796 -0.225 RESID 194 (Y): CA 57.694 57.694 58.066 -0.372 RESID 194 (Y): CB 39.137 39.137 40.596 -1.459 RESID 194 (Y): H 8.156 8.156 8.726 -0.570 RESID 195 (S): N 116.763 116.763 117.340 -0.577 RESID 195 (S): HA 4.370 4.370 4.341 0.029 RESID 195 (S): CA 58.098 58.098 58.953 -0.855 RESID 195 (S): CB 63.873 63.873 62.118 1.755 RESID 195 (S): H 8.122 8.122 8.122 0.000 RESID 196 (K): N 122.606 122.606 124.083 -1.477 RESID 196 (K): HA 4.240 4.240 3.873 0.367 RESID 196 (K): CA 56.804 56.804 57.405 -0.601 RESID 196 (K): CB 33.055 33.055 30.094 2.961 RESID 196 (K): H 8.271 8.271 8.495 -0.224 RESID 197 (Q): N 120.211 120.211 115.039 5.172 RESID 197 (Q): HA 4.315 4.315 4.400 -0.085 RESID 197 (Q): CA 55.905 55.905 55.208 0.697 RESID 197 (Q): CB 29.625 29.625 30.037 -0.412 RESID 197 (Q): H 8.242 8.242 7.399 0.844 RESID 198 (S): N 116.874 116.874 117.853 -0.979 RESID 198 (S): HA 4.378 4.378 4.663 -0.285 RESID 198 (S): CA 58.228 58.228 57.066 1.161 RESID 198 (S): CB 63.859 63.859 63.295 0.564 RESID 198 (S): H 8.231 8.231 8.104 0.127 RESID 199 (K): N 123.213 123.213 120.190 3.023 RESID 199 (K): HA 4.555 4.555 4.170 0.385 RESID 199 (K): CA 54.311 54.311 56.377 -2.066 RESID 199 (K): CB 32.707 32.707 31.148 1.559 RESID 199 (K): H 8.165 8.165 8.717 -0.552 RESID 200 (P): HA 4.302 4.302 4.429 -0.127 RESID 200 (P): CA 62.922 62.922 62.716 0.206 RESID 200 (P): CB 32.036 32.036 32.532 -0.496 RESID 201 (L): N 121.543 121.543 120.920 0.623 RESID 201 (L): HA 4.194 4.194 4.720 -0.526 RESID 201 (L): CA 55.166 55.166 54.557 0.609 RESID 201 (L): CB 42.593 42.593 43.123 -0.530 RESID 201 (L): H 8.155 8.155 8.298 -0.143 RESID 202 (F): N 119.250 119.250 120.869 -1.619 RESID 202 (F): HA 4.618 4.618 4.878 -0.260 RESID 202 (F): CA 57.263 57.263 57.089 0.174 RESID 202 (F): CB 39.654 39.654 39.959 -0.305 RESID 202 (F): H 8.067 8.067 7.867 0.200 RESID 203 (S): N 116.041 116.041 115.782 0.259 RESID 203 (S): HA 4.373 4.373 4.180 0.193 RESID 203 (S): CA 58.103 58.103 58.824 -0.721 RESID 203 (S): CB 63.765 63.765 62.672 1.093 RESID 203 (S): H 8.124 8.124 8.572 -0.448 RESID 204 (N): N 120.480 120.480 118.452 2.028 RESID 204 (N): HA 4.628 4.628 4.778 -0.150 RESID 204 (N): CA 53.271 53.271 53.547 -0.276 RESID 204 (N): CB 38.788 38.788 39.117 -0.330 RESID 204 (N): H 8.367 8.367 8.079 0.288 RESID 205 (K): N 120.331 120.331 120.649 -0.318 RESID 205 (K): HA 4.222 4.222 4.378 -0.156 RESID 205 (K): CA 56.682 56.682 57.172 -0.491 RESID 205 (K): CB 32.864 32.864 32.981 -0.117 RESID 205 (K): H 8.124 8.124 7.816 0.308 RESID 206 (R): N 120.922 120.922 121.458 -0.536 RESID 206 (R): HA 4.214 4.214 4.614 -0.400 RESID 206 (R): CA 56.345 56.345 56.153 0.192 RESID 206 (R): CB 30.697 30.697 29.331 1.365 RESID 206 (R): H 8.045 8.045 8.441 -0.396 RESID 207 (K): N 122.214 122.214 119.175 3.039 RESID 207 (K): HA 4.235 4.235 4.484 -0.249 RESID 207 (K): CA 56.151 56.151 56.467 -0.316 RESID 207 (K): CB 33.174 33.174 32.456 0.718 RESID 207 (K): H 8.190 8.190 8.391 -0.201 RESID 208 (I): N 121.192 121.192 119.344 1.848 RESID 208 (I): HA 4.043 4.043 4.406 -0.363 RESID 208 (I): CA 61.215 61.215 59.092 2.123 RESID 208 (I): CB 38.635 38.635 41.414 -2.779 RESID 208 (I): H 8.108 8.108 7.527 0.581 RESID 209 (H): N 123.241 123.241 120.752 2.489 RESID 209 (H): HA 4.758 4.758 4.630 0.128 RESID 209 (H): CA 55.061 55.061 55.789 -0.728 RESID 209 (H): CB 29.235 29.235 31.913 -2.678 RESID 209 (H): H 8.777 8.777 8.745 0.032 RESID 210 (L): N 124.314 124.314 122.853 1.461 RESID 210 (L): HA 4.173 4.173 4.222 -0.049 RESID 210 (L): CA 57.105 57.105 56.515 0.590 RESID 210 (L): CB 41.970 41.970 42.112 -0.142 RESID 210 (L): H 8.632 8.632 8.421 0.211 RESID 211 (S): N 113.580 113.580 113.458 0.122 RESID 211 (S): HA 4.218 4.218 4.681 -0.463 RESID 211 (S): CA 59.648 59.648 57.297 2.351 RESID 211 (S): CB 62.789 62.789 62.919 -0.130 RESID 211 (S): H 8.449 8.449 8.290 0.159 RESID 212 (E): N 120.551 120.551 122.292 -1.741 RESID 212 (E): HA 4.209 4.209 4.200 0.009 RESID 212 (E): CA 57.535 57.535 58.629 -1.094 RESID 212 (E): CB 29.760 29.760 30.104 -0.344 RESID 212 (E): H 7.916 7.916 8.635 -0.719 RESID 213 (L): N 120.474 120.474 116.252 4.222 RESID 213 (L): HA 4.188 4.188 4.308 -0.120 RESID 213 (L): CA 56.455 56.455 53.517 2.938 RESID 213 (L): CB 42.284 42.284 43.943 -1.659 RESID 213 (L): H 7.918 7.918 7.260 0.658 RESID 214 (M): N 116.728 116.728 116.682 0.046 RESID 214 (M): HA 4.373 4.373 4.057 0.316 RESID 214 (M): CA 55.583 55.583 55.906 -0.323 RESID 214 (M): CB 32.313 32.313 30.054 2.259 RESID 214 (M): H 7.804 7.804 8.283 -0.479 RESID 215 (L): N 120.281 120.281 117.441 2.840 RESID 215 (L): HA 4.305 4.305 4.709 -0.404 RESID 215 (L): CA 55.333 55.333 54.524 0.809 RESID 215 (L): CB 42.834 42.834 42.838 -0.004 RESID 215 (L): H 7.506 7.506 7.952 -0.446 RESID 216 (E): N 118.711 118.711 117.591 1.120 RESID 216 (E): HA 4.291 4.291 4.362 -0.071 RESID 216 (E): CA 56.896 56.896 56.875 0.021 RESID 216 (E): CB 29.952 29.952 27.830 2.122 RESID 216 (E): H 8.204 8.204 8.796 -0.592 RESID 217 (K): N 119.136 119.136 119.961 -0.825 RESID 217 (K): HA 4.334 4.334 4.443 -0.109 RESID 217 (K): CA 54.685 54.685 55.394 -0.709 RESID 217 (K): CB 33.689 33.689 34.914 -1.225 RESID 217 (K): H 7.816 7.816 7.875 -0.059 RESID 218 (C): N 124.106 124.106 121.078 3.028 RESID 218 (C): HA 2.313 2.313 4.614 -2.301 RESID 218 (C): CA 55.720 55.720 56.311 -0.591 RESID 218 (C): CB 27.989 27.989 27.678 0.311 RESID 218 (C): H 8.269 8.269 8.488 -0.219 RESID 219 (P): HA 4.191 4.191 2.808 1.383 RESID 219 (P): CA 62.954 62.954 61.619 1.335 RESID 219 (P): CB 31.379 31.379 31.100 0.279 RESID 220 (F): N 119.568 119.568 118.601 0.967 RESID 220 (F): HA 4.930 4.930 4.349 0.581 RESID 220 (F): CA 54.738 54.738 57.540 -2.802 RESID 220 (F): CB 39.808 39.808 37.962 1.846 RESID 220 (F): H 6.963 6.963 7.976 -1.013 RESID 221 (P): HA 4.290 4.290 4.435 -0.145 RESID 221 (P): CA 62.727 62.727 62.969 -0.242 RESID 221 (P): CB 32.251 32.251 32.083 0.168 RESID 222 (A): N 127.256 127.256 123.941 3.315 RESID 222 (A): HA 4.047 4.047 4.117 -0.070 RESID 222 (A): CA 53.784 53.784 52.003 1.781 RESID 222 (A): CB 18.266 18.266 19.163 -0.897 RESID 222 (A): H 8.718 8.718 8.252 0.466 RESID 223 (G): N 109.449 109.449 108.523 0.926 RESID 223 (G): CA 45.368 45.368 45.044 0.324 RESID 223 (G): H 8.825 8.825 8.610 0.215 RESID 224 (S): N 114.200 114.200 115.372 -1.172 RESID 224 (S): HA 4.444 4.444 4.366 0.078 RESID 224 (S): CA 58.172 58.172 58.096 0.076 RESID 224 (S): CB 65.665 65.665 64.757 0.908 RESID 224 (S): H 7.865 7.865 7.646 0.219 RESID 225 (D): N 122.800 122.800 121.821 0.979 RESID 225 (D): HA 4.349 4.349 4.476 -0.127 RESID 225 (D): CA 57.200 57.200 56.691 0.509 RESID 225 (D): CB 40.259 40.259 40.774 -0.515 RESID 225 (D): H 8.904 8.904 8.781 0.123 RESID 226 (L): N 117.962 117.962 119.427 -1.465 RESID 226 (L): HA 3.751 3.751 3.897 -0.146 RESID 226 (L): CA 57.402 57.402 57.593 -0.191 RESID 226 (L): CB 40.438 40.438 41.472 -1.034 RESID 226 (L): H 8.011 8.011 7.612 0.399 RESID 227 (A): N 120.417 120.417 119.741 0.676 RESID 227 (A): HA 4.056 4.056 4.165 -0.109 RESID 227 (A): CA 55.382 55.382 55.291 0.091 RESID 227 (A): CB 19.009 19.009 18.115 0.894 RESID 227 (A): H 7.669 7.669 7.718 -0.049 RESID 228 (Q): N 118.234 118.234 118.565 -0.331 RESID 228 (Q): HA 4.228 4.228 4.194 0.034 RESID 228 (Q): CA 58.890 58.890 59.391 -0.501 RESID 228 (Q): CB 28.414 28.414 28.774 -0.360 RESID 228 (Q): H 7.995 7.995 7.739 0.256 RESID 229 (K): N 118.957 118.957 120.092 -1.135 RESID 229 (K): HA 4.017 4.017 4.116 -0.099 RESID 229 (K): CA 58.993 58.993 58.856 0.137 RESID 229 (K): CB 32.762 32.762 32.468 0.294 RESID 229 (K): H 7.961 7.961 8.419 -0.458 RESID 230 (W): N 120.011 120.011 122.940 -2.929 RESID 230 (W): HA 4.077 4.077 4.342 -0.265 RESID 230 (W): CA 61.572 61.572 62.362 -0.790 RESID 230 (W): CB 30.023 30.023 29.656 0.367 RESID 230 (W): H 8.362 8.362 8.607 -0.245 RESID 231 (H): N 114.262 114.262 119.148 -4.886 RESID 231 (H): HA 4.206 4.206 4.156 0.050 RESID 231 (H): CA 59.038 59.038 59.229 -0.191 RESID 231 (H): CB 28.578 28.578 30.460 -1.882 RESID 231 (H): H 8.338 8.338 8.183 0.155 RESID 232 (L): N 119.648 119.648 119.196 0.452 RESID 232 (L): HA 4.089 4.089 3.719 0.370 RESID 232 (L): CA 57.295 57.295 57.981 -0.686 RESID 232 (L): CB 42.318 42.318 42.148 0.170 RESID 232 (L): H 7.876 7.876 8.160 -0.284 RESID 233 (I): N 118.927 118.927 114.872 4.055 RESID 233 (I): HA 3.777 3.777 3.835 -0.058 RESID 233 (I): CA 63.255 63.255 62.422 0.834 RESID 233 (I): CB 38.340 38.340 38.824 -0.484 RESID 233 (I): H 7.891 7.891 7.322 0.569 RESID 234 (K): N 120.681 120.681 114.251 6.430 RESID 234 (K): HA 3.864 3.864 3.010 0.854 RESID 234 (K): CA 57.053 57.053 56.898 0.155 RESID 234 (K): CB 31.715 31.715 29.500 2.216 RESID 234 (K): H 7.856 7.856 7.797 0.059 RESID 235 (Q): N 117.217 117.217 118.909 -1.692 RESID 235 (Q): HA 4.134 4.134 4.185 -0.051 RESID 235 (Q): CA 56.436 56.436 55.198 1.238 RESID 235 (Q): CB 29.204 29.204 30.375 -1.171 RESID 235 (Q): H 7.783 7.783 7.658 0.125 RESID 236 (H): N 116.811 116.811 121.519 -4.708 RESID 236 (H): HA 4.667 4.667 4.313 0.354 RESID 236 (H): CA 54.740 54.740 57.181 -2.441 RESID 236 (H): CB 28.918 28.918 28.354 0.564 RESID 236 (H): H 8.036 8.036 8.381 -0.345 RESID 237 (T): N 114.129 114.129 113.632 0.497 RESID 237 (T): HA 4.285 4.285 4.683 -0.398 RESID 237 (T): CA 61.844 61.844 60.453 1.391 RESID 237 (T): CB 69.923 69.923 70.425 -0.502 RESID 237 (T): H 7.886 7.886 7.845 0.041 RESID 238 (A): N 127.265 127.265 126.412 0.853 RESID 238 (A): HA 4.549 4.549 4.916 -0.367 RESID 238 (A): CA 50.498 50.498 50.674 -0.176 RESID 238 (A): CB 18.350 18.350 20.341 -1.991 RESID 238 (A): H 8.184 8.184 8.334 -0.150 RESID 239 (P): HA 4.416 4.416 4.778 -0.362 RESID 239 (P): CA 62.839 62.839 62.725 0.114 RESID 239 (P): CB 32.161 32.161 33.108 -0.947 RESID 240 (V): N 119.468 119.468 118.285 1.183 RESID 240 (V): HA 4.080 4.080 4.488 -0.408 RESID 240 (V): CA 61.947 61.947 60.667 1.280 RESID 240 (V): CB 33.040 33.040 33.285 -0.245 RESID 240 (V): H 8.119 8.119 8.138 -0.019 RESID 241 (S): N 120.250 120.250 116.810 3.440 RESID 241 (S): HA 4.724 4.724 5.130 -0.406 RESID 241 (S): CA 56.209 56.209 56.000 0.209 RESID 241 (S): CB 63.263 63.263 64.175 -0.912 RESID 241 (S): H 8.326 8.326 8.529 -0.203 RESID 242 (P): HA 4.387 4.387 4.354 0.033 RESID 242 (P): CA 63.127 63.127 63.490 -0.363 RESID 242 (P): CB 32.107 32.107 32.195 -0.088 RESID 243 (H): N 117.518 117.518 114.528 2.990 RESID 243 (H): HA 4.689 4.689 4.753 -0.064 RESID 243 (H): CA 54.072 54.072 55.611 -1.539 RESID 243 (H): CB 29.471 29.471 30.687 -1.216 RESID 243 (H): H 8.297 8.297 7.969 0.328 N HA C CA CB H RESID 177 (L): 2.872 -0.370 ----- 1.120 -0.944 0.343 RESID 178 (R): -0.041 -0.159 ----- 0.824 -0.108 -0.220 RESID 179 (Q): 2.229 0.421 ----- -1.256 1.592 -0.514 RESID 180 (R): 3.566 0.346 ----- 0.127 1.965 0.174 RESID 181 (L): 1.949 0.110 ----- 0.120 1.512 0.262 RESID 182 (Q): -3.529 -0.283 ----- 0.523 0.459 -0.185 RESID 183 (D): -2.189 0.138 ----- -1.954 0.400 -0.494 RESID 184 (T): 2.567 -0.175 ----- 0.531 0.933 0.492 RESID 185 (V): 2.441 0.334 ----- -0.853 2.676 -0.394 RESID 186 (G): 1.705 ----- ----- 0.938 ----- 0.496 RESID 187 (L): -2.755 -0.661 ----- 1.667 -2.411 -0.414 RESID 188 (C): -6.353 -0.407 ----- -0.533 0.468 -0.641 RESID 189 (F): 0.147 -0.398 ----- 0.892 4.842 0.022 RESID 190 (P): ----- -0.185 ----- -0.066 2.040 ----- RESID 191 (M): 0.121 -0.388 ----- 0.814 -0.582 0.313 RESID 192 (R): -1.023 -0.408 ----- -0.387 -0.289 0.266 RESID 193 (T): -2.527 -0.402 ----- -0.365 0.066 -0.333 RESID 194 (Y): -3.288 -0.225 ----- -0.372 -1.459 -0.570 RESID 195 (S): -0.577 0.029 ----- -0.855 1.755 0.000 RESID 196 (K): -1.477 0.367 ----- -0.601 2.961 -0.224 RESID 197 (Q): 5.172 -0.085 ----- 0.697 -0.412 0.844 RESID 198 (S): -0.979 -0.285 ----- 1.161 0.564 0.127 RESID 199 (K): 3.023 0.385 ----- -2.066 1.559 -0.552 RESID 200 (P): ----- -0.127 ----- 0.206 -0.496 ----- RESID 201 (L): 0.623 -0.526 ----- 0.609 -0.530 -0.143 RESID 202 (F): -1.619 -0.260 ----- 0.174 -0.305 0.200 RESID 203 (S): 0.259 0.193 ----- -0.721 1.093 -0.448 RESID 204 (N): 2.028 -0.150 ----- -0.276 -0.330 0.288 RESID 205 (K): -0.318 -0.156 ----- -0.491 -0.117 0.308 RESID 206 (R): -0.536 -0.400 ----- 0.192 1.365 -0.396 RESID 207 (K): 3.039 -0.249 ----- -0.316 0.718 -0.201 RESID 208 (I): 1.848 -0.363 ----- 2.123 -2.779 0.581 RESID 209 (H): 2.489 0.128 ----- -0.728 -2.678 0.032 RESID 210 (L): 1.461 -0.049 ----- 0.590 -0.142 0.211 RESID 211 (S): 0.122 -0.463 ----- 2.351 -0.130 0.159 RESID 212 (E): -1.741 0.009 ----- -1.094 -0.344 -0.719 RESID 213 (L): 4.222 -0.120 ----- 2.938 -1.659 0.658 RESID 214 (M): 0.046 0.316 ----- -0.323 2.259 -0.479 RESID 215 (L): 2.840 -0.404 ----- 0.809 -0.004 -0.446 RESID 216 (E): 1.120 -0.071 ----- 0.021 2.122 -0.592 RESID 217 (K): -0.825 -0.109 ----- -0.709 -1.225 -0.059 RESID 218 (C): 3.028 -2.301 ----- -0.591 0.311 -0.219 RESID 219 (P): ----- 1.383 ----- 1.335 0.279 ----- RESID 220 (F): 0.967 0.581 ----- -2.802 1.846 -1.013 RESID 221 (P): ----- -0.145 ----- -0.242 0.168 ----- RESID 222 (A): 3.315 -0.070 ----- 1.781 -0.897 0.466 RESID 223 (G): 0.926 ----- ----- 0.324 ----- 0.215 RESID 224 (S): -1.172 0.078 ----- 0.076 0.908 0.219 RESID 225 (D): 0.979 -0.127 ----- 0.509 -0.515 0.123 RESID 226 (L): -1.465 -0.146 ----- -0.191 -1.034 0.399 RESID 227 (A): 0.676 -0.109 ----- 0.091 0.894 -0.049 RESID 228 (Q): -0.331 0.034 ----- -0.501 -0.360 0.256 RESID 229 (K): -1.135 -0.099 ----- 0.137 0.294 -0.458 RESID 230 (W): -2.929 -0.265 ----- -0.790 0.367 -0.245 RESID 231 (H): -4.886 0.050 ----- -0.191 -1.882 0.155 RESID 232 (L): 0.452 0.370 ----- -0.686 0.170 -0.284 RESID 233 (I): 4.055 -0.058 ----- 0.834 -0.484 0.569 RESID 234 (K): 6.430 0.854 ----- 0.155 2.216 0.059 RESID 235 (Q): -1.692 -0.051 ----- 1.238 -1.171 0.125 RESID 236 (H): -4.708 0.354 ----- -2.441 0.564 -0.345 RESID 237 (T): 0.497 -0.398 ----- 1.391 -0.502 0.041 RESID 238 (A): 0.853 -0.367 ----- -0.176 -1.991 -0.150 RESID 239 (P): ----- -0.362 ----- 0.114 -0.947 ----- RESID 240 (V): 1.183 -0.408 ----- 1.280 -0.245 -0.019 RESID 241 (S): 3.440 -0.406 ----- 0.209 -0.912 -0.203 RESID 242 (P): ----- 0.033 ----- -0.363 -0.088 ----- RESID 243 (H): 2.990 -0.064 ----- -1.539 -1.216 0.328 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 61 Average Difference: -0.452 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 70 Average Difference: 0.087 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 68 Average Difference: -0.056 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 66 Average Difference: -0.159 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 61 Average Difference: 0.037 +/- 0.388 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.533 -0.028 RESID 176 (S): CA 57.901 57.901 58.068 -0.167 RESID 176 (S): CB 63.955 63.955 64.118 -0.163 RESID 177 (L): N 124.292 124.292 121.974 2.318 RESID 177 (L): HA 4.291 4.291 3.963 0.328 RESID 177 (L): CA 55.620 55.620 55.872 -0.252 RESID 177 (L): CB 42.389 42.389 42.460 -0.071 RESID 177 (L): H 8.509 8.509 7.794 0.715 RESID 178 (R): N 120.240 120.240 118.180 2.060 RESID 178 (R): HA 4.219 4.219 4.525 -0.306 RESID 178 (R): CA 56.755 56.755 55.432 1.323 RESID 178 (R): CB 30.701 30.701 31.287 -0.586 RESID 178 (R): H 8.245 8.245 8.098 0.147 RESID 179 (Q): N 120.577 120.577 122.472 -1.895 RESID 179 (Q): HA 4.290 4.290 4.411 -0.121 RESID 179 (Q): CA 56.618 56.618 58.119 -1.501 RESID 179 (Q): CB 29.428 29.428 29.784 -0.356 RESID 179 (Q): H 8.194 8.194 9.055 -0.861 RESID 180 (R): N 121.596 121.596 116.407 5.189 RESID 180 (R): HA 4.242 4.242 4.483 -0.241 RESID 180 (R): CA 56.372 56.372 56.437 -0.064 RESID 180 (R): CB 30.830 30.830 33.006 -2.176 RESID 180 (R): H 8.347 8.347 8.229 0.118 RESID 181 (L): N 122.669 122.669 119.852 2.817 RESID 181 (L): HA 4.246 4.246 4.855 -0.609 RESID 181 (L): CA 55.758 55.758 54.472 1.286 RESID 181 (L): CB 42.261 42.261 43.684 -1.423 RESID 181 (L): H 8.272 8.272 7.749 0.523 RESID 182 (Q): N 119.205 119.205 119.867 -0.662 RESID 182 (Q): HA 4.242 4.242 4.426 -0.184 RESID 182 (Q): CA 56.452 56.452 55.971 0.480 RESID 182 (Q): CB 29.838 29.838 29.314 0.524 RESID 182 (Q): H 8.279 8.279 8.427 -0.148 RESID 183 (D): N 120.061 120.061 124.503 -4.442 RESID 183 (D): HA 4.621 4.621 4.488 0.133 RESID 183 (D): CA 54.458 54.458 56.747 -2.289 RESID 183 (D): CB 40.744 40.744 40.606 0.138 RESID 183 (D): H 8.182 8.182 8.659 -0.477 RESID 184 (T): N 112.892 112.892 111.635 1.257 RESID 184 (T): HA 4.288 4.288 4.446 -0.158 RESID 184 (T): CA 61.912 61.912 61.197 0.715 RESID 184 (T): CB 69.739 69.739 69.174 0.565 RESID 184 (T): H 7.980 7.980 7.695 0.285 RESID 185 (V): N 121.435 121.435 117.935 3.500 RESID 185 (V): HA 4.041 4.041 3.713 0.328 RESID 185 (V): CA 62.890 62.890 63.561 -0.671 RESID 185 (V): CB 32.642 32.642 30.759 1.883 RESID 185 (V): H 7.980 7.980 7.901 0.079 RESID 186 (G): N 110.923 110.923 106.831 4.092 RESID 186 (G): CA 45.424 45.424 44.884 0.540 RESID 186 (G): H 8.326 8.326 7.626 0.700 RESID 187 (L): N 120.586 120.586 120.081 0.505 RESID 187 (L): HA 4.261 4.261 4.907 -0.646 RESID 187 (L): CA 55.351 55.351 54.118 1.233 RESID 187 (L): CB 42.624 42.624 43.498 -0.874 RESID 187 (L): H 7.899 7.899 8.058 -0.159 RESID 188 (C): N 118.574 118.574 122.566 -3.992 RESID 188 (C): HA 4.374 4.374 5.156 -0.782 RESID 188 (C): CA 57.984 57.984 57.524 0.460 RESID 188 (C): CB 28.232 28.232 29.285 -1.053 RESID 188 (C): H 8.089 8.089 8.482 -0.393 RESID 189 (F): N 122.189 122.189 122.308 -0.119 RESID 189 (F): HA 4.241 4.241 5.011 -0.770 RESID 189 (F): CA 55.932 55.932 57.662 -1.730 RESID 189 (F): CB 43.424 43.424 38.888 4.536 RESID 189 (F): H 8.158 8.158 8.983 -0.825 RESID 190 (P): HA 4.386 4.386 4.493 -0.107 RESID 190 (P): CA 63.412 63.412 62.682 0.730 RESID 190 (P): CB 32.117 32.117 32.913 -0.796 RESID 191 (M): N 119.453 119.453 120.724 -1.271 RESID 191 (M): HA 4.406 4.406 4.512 -0.106 RESID 191 (M): CA 55.650 55.650 54.570 1.080 RESID 191 (M): CB 32.680 32.680 32.084 0.596 RESID 191 (M): H 8.289 8.289 8.432 -0.143 RESID 192 (R): N 121.389 121.389 126.972 -5.583 RESID 192 (R): HA 4.261 4.261 4.563 -0.302 RESID 192 (R): CA 56.353 56.353 55.314 1.039 RESID 192 (R): CB 30.961 30.961 27.467 3.494 RESID 192 (R): H 8.240 8.240 8.729 -0.489 RESID 193 (T): N 114.176 114.176 115.424 -1.248 RESID 193 (T): HA 4.256 4.256 4.728 -0.472 RESID 193 (T): CA 61.472 61.472 61.480 -0.007 RESID 193 (T): CB 69.863 69.863 69.482 0.381 RESID 193 (T): H 7.986 7.986 8.083 -0.097 RESID 194 (Y): N 121.471 121.471 120.776 0.695 RESID 194 (Y): HA 4.571 4.571 4.741 -0.170 RESID 194 (Y): CA 57.694 57.694 56.182 1.512 RESID 194 (Y): CB 39.137 39.137 38.869 0.268 RESID 194 (Y): H 8.156 8.156 7.924 0.232 RESID 195 (S): N 116.763 116.763 118.184 -1.421 RESID 195 (S): HA 4.370 4.370 4.018 0.352 RESID 195 (S): CA 58.098 58.098 58.622 -0.524 RESID 195 (S): CB 63.873 63.873 63.151 0.723 RESID 195 (S): H 8.122 8.122 7.738 0.384 RESID 196 (K): N 122.606 122.606 124.069 -1.463 RESID 196 (K): HA 4.240 4.240 3.989 0.251 RESID 196 (K): CA 56.804 56.804 57.883 -1.079 RESID 196 (K): CB 33.055 33.055 31.259 1.796 RESID 196 (K): H 8.271 8.271 8.755 -0.484 RESID 197 (Q): N 120.211 120.211 115.576 4.635 RESID 197 (Q): HA 4.315 4.315 4.374 -0.059 RESID 197 (Q): CA 55.905 55.905 55.515 0.390 RESID 197 (Q): CB 29.625 29.625 30.309 -0.684 RESID 197 (Q): H 8.242 8.242 7.680 0.562 RESID 198 (S): N 116.874 116.874 117.656 -0.782 RESID 198 (S): HA 4.378 4.378 4.433 -0.055 RESID 198 (S): CA 58.228 58.228 59.258 -1.030 RESID 198 (S): CB 63.859 63.859 62.922 0.937 RESID 198 (S): H 8.231 8.231 8.158 0.073 RESID 199 (K): N 123.213 123.213 124.555 -1.342 RESID 199 (K): HA 4.555 4.555 4.117 0.438 RESID 199 (K): CA 54.311 54.311 56.349 -2.038 RESID 199 (K): CB 32.707 32.707 30.748 1.959 RESID 199 (K): H 8.165 8.165 8.321 -0.156 RESID 200 (P): HA 4.302 4.302 4.568 -0.266 RESID 200 (P): CA 62.922 62.922 62.863 0.059 RESID 200 (P): CB 32.036 32.036 30.394 1.642 RESID 201 (L): N 121.543 121.543 120.838 0.705 RESID 201 (L): HA 4.194 4.194 4.534 -0.340 RESID 201 (L): CA 55.166 55.166 53.824 1.342 RESID 201 (L): CB 42.593 42.593 39.677 2.916 RESID 201 (L): H 8.155 8.155 8.227 -0.072 RESID 202 (F): N 119.250 119.250 120.563 -1.313 RESID 202 (F): HA 4.618 4.618 4.247 0.371 RESID 202 (F): CA 57.263 57.263 58.946 -1.683 RESID 202 (F): CB 39.654 39.654 39.101 0.553 RESID 202 (F): H 8.067 8.067 7.990 0.077 RESID 203 (S): N 116.041 116.041 116.967 -0.926 RESID 203 (S): HA 4.373 4.373 4.013 0.360 RESID 203 (S): CA 58.103 58.103 59.161 -1.058 RESID 203 (S): CB 63.765 63.765 62.165 1.600 RESID 203 (S): H 8.124 8.124 8.655 -0.531 RESID 204 (N): N 120.480 120.480 118.796 1.684 RESID 204 (N): HA 4.628 4.628 4.672 -0.044 RESID 204 (N): CA 53.271 53.271 53.571 -0.300 RESID 204 (N): CB 38.788 38.788 38.524 0.264 RESID 204 (N): H 8.367 8.367 7.936 0.431 RESID 205 (K): N 120.331 120.331 123.699 -3.368 RESID 205 (K): HA 4.222 4.222 4.336 -0.114 RESID 205 (K): CA 56.682 56.682 56.825 -0.143 RESID 205 (K): CB 32.864 32.864 34.117 -1.253 RESID 205 (K): H 8.124 8.124 8.560 -0.436 RESID 206 (R): N 120.922 120.922 119.572 1.350 RESID 206 (R): HA 4.214 4.214 4.075 0.139 RESID 206 (R): CA 56.345 56.345 56.955 -0.610 RESID 206 (R): CB 30.697 30.697 29.675 1.022 RESID 206 (R): H 8.045 8.045 8.605 -0.560 RESID 207 (K): N 122.214 122.214 119.991 2.223 RESID 207 (K): HA 4.235 4.235 4.410 -0.175 RESID 207 (K): CA 56.151 56.151 56.000 0.151 RESID 207 (K): CB 33.174 33.174 31.020 2.154 RESID 207 (K): H 8.190 8.190 8.179 0.011 RESID 208 (I): N 121.192 121.192 119.343 1.849 RESID 208 (I): HA 4.043 4.043 4.329 -0.286 RESID 208 (I): CA 61.215 61.215 59.462 1.753 RESID 208 (I): CB 38.635 38.635 40.311 -1.676 RESID 208 (I): H 8.108 8.108 7.599 0.509 RESID 209 (H): N 123.241 123.241 124.144 -0.903 RESID 209 (H): HA 4.758 4.758 4.503 0.255 RESID 209 (H): CA 55.061 55.061 56.992 -1.931 RESID 209 (H): CB 29.235 29.235 30.151 -0.916 RESID 209 (H): H 8.777 8.777 8.765 0.012 RESID 210 (L): N 124.314 124.314 121.087 3.227 RESID 210 (L): HA 4.173 4.173 4.365 -0.192 RESID 210 (L): CA 57.105 57.105 56.152 0.953 RESID 210 (L): CB 41.970 41.970 42.368 -0.398 RESID 210 (L): H 8.632 8.632 8.520 0.112 RESID 211 (S): N 113.580 113.580 114.847 -1.267 RESID 211 (S): HA 4.218 4.218 4.347 -0.129 RESID 211 (S): CA 59.648 59.648 60.025 -0.377 RESID 211 (S): CB 62.789 62.789 63.013 -0.224 RESID 211 (S): H 8.449 8.449 8.071 0.378 RESID 212 (E): N 120.551 120.551 122.434 -1.883 RESID 212 (E): HA 4.209 4.209 4.362 -0.153 RESID 212 (E): CA 57.535 57.535 56.031 1.504 RESID 212 (E): CB 29.760 29.760 28.055 1.705 RESID 212 (E): H 7.916 7.916 8.458 -0.542 RESID 213 (L): N 120.474 120.474 119.575 0.899 RESID 213 (L): HA 4.188 4.188 4.649 -0.461 RESID 213 (L): CA 56.455 56.455 53.521 2.934 RESID 213 (L): CB 42.284 42.284 44.341 -2.057 RESID 213 (L): H 7.918 7.918 7.797 0.121 RESID 214 (M): N 116.728 116.728 117.060 -0.332 RESID 214 (M): HA 4.373 4.373 4.278 0.095 RESID 214 (M): CA 55.583 55.583 56.794 -1.211 RESID 214 (M): CB 32.313 32.313 31.136 1.177 RESID 214 (M): H 7.804 7.804 8.810 -1.006 RESID 215 (L): N 120.281 120.281 115.902 4.379 RESID 215 (L): HA 4.305 4.305 4.756 -0.451 RESID 215 (L): CA 55.333 55.333 55.322 0.012 RESID 215 (L): CB 42.834 42.834 42.208 0.626 RESID 215 (L): H 7.506 7.506 7.657 -0.151 RESID 216 (E): N 118.711 118.711 119.589 -0.878 RESID 216 (E): HA 4.291 4.291 4.347 -0.056 RESID 216 (E): CA 56.896 56.896 56.466 0.430 RESID 216 (E): CB 29.952 29.952 30.038 -0.086 RESID 216 (E): H 8.204 8.204 8.317 -0.113 RESID 217 (K): N 119.136 119.136 120.391 -1.255 RESID 217 (K): HA 4.334 4.334 4.467 -0.133 RESID 217 (K): CA 54.685 54.685 55.454 -0.769 RESID 217 (K): CB 33.689 33.689 35.102 -1.413 RESID 217 (K): H 7.816 7.816 7.848 -0.032 RESID 218 (C): N 124.106 124.106 120.159 3.947 RESID 218 (C): HA 2.313 2.313 4.785 -2.472 RESID 218 (C): CA 55.720 55.720 55.817 -0.097 RESID 218 (C): CB 27.989 27.989 27.357 0.632 RESID 218 (C): H 8.269 8.269 8.373 -0.104 RESID 219 (P): HA 4.191 4.191 4.027 0.164 RESID 219 (P): CA 62.954 62.954 62.814 0.140 RESID 219 (P): CB 31.379 31.379 32.216 -0.837 RESID 220 (F): N 119.568 119.568 116.975 2.593 RESID 220 (F): HA 4.930 4.930 4.813 0.117 RESID 220 (F): CA 54.738 54.738 55.291 -0.554 RESID 220 (F): CB 39.808 39.808 39.820 -0.012 RESID 220 (F): H 6.963 6.963 7.696 -0.733 RESID 221 (P): HA 4.290 4.290 4.495 -0.205 RESID 221 (P): CA 62.727 62.727 62.871 -0.144 RESID 221 (P): CB 32.251 32.251 31.938 0.313 RESID 222 (A): N 127.256 127.256 127.115 0.141 RESID 222 (A): HA 4.047 4.047 4.058 -0.011 RESID 222 (A): CA 53.784 53.784 52.833 0.951 RESID 222 (A): CB 18.266 18.266 19.125 -0.859 RESID 222 (A): H 8.718 8.718 8.372 0.346 RESID 223 (G): N 109.449 109.449 108.224 1.225 RESID 223 (G): CA 45.368 45.368 45.169 0.199 RESID 223 (G): H 8.825 8.825 8.630 0.195 RESID 224 (S): N 114.200 114.200 114.905 -0.705 RESID 224 (S): HA 4.444 4.444 4.729 -0.285 RESID 224 (S): CA 58.172 58.172 57.486 0.686 RESID 224 (S): CB 65.665 65.665 66.337 -0.672 RESID 224 (S): H 7.865 7.865 7.518 0.347 RESID 225 (D): N 122.800 122.800 123.881 -1.081 RESID 225 (D): HA 4.349 4.349 4.429 -0.080 RESID 225 (D): CA 57.200 57.200 56.670 0.530 RESID 225 (D): CB 40.259 40.259 40.535 -0.276 RESID 225 (D): H 8.904 8.904 8.913 -0.009 RESID 226 (L): N 117.962 117.962 119.771 -1.809 RESID 226 (L): HA 3.751 3.751 3.894 -0.143 RESID 226 (L): CA 57.402 57.402 57.433 -0.031 RESID 226 (L): CB 40.438 40.438 41.196 -0.758 RESID 226 (L): H 8.011 8.011 7.713 0.298 RESID 227 (A): N 120.417 120.417 120.678 -0.261 RESID 227 (A): HA 4.056 4.056 4.262 -0.206 RESID 227 (A): CA 55.382 55.382 54.978 0.404 RESID 227 (A): CB 19.009 19.009 18.152 0.857 RESID 227 (A): H 7.669 7.669 7.732 -0.063 RESID 228 (Q): N 118.234 118.234 119.406 -1.172 RESID 228 (Q): HA 4.228 4.228 4.062 0.166 RESID 228 (Q): CA 58.890 58.890 59.542 -0.652 RESID 228 (Q): CB 28.414 28.414 28.791 -0.377 RESID 228 (Q): H 7.995 7.995 8.146 -0.151 RESID 229 (K): N 118.957 118.957 118.942 0.015 RESID 229 (K): HA 4.017 4.017 4.052 -0.035 RESID 229 (K): CA 58.993 58.993 59.064 -0.071 RESID 229 (K): CB 32.762 32.762 32.163 0.599 RESID 229 (K): H 7.961 7.961 8.316 -0.355 RESID 230 (W): N 120.011 120.011 122.808 -2.797 RESID 230 (W): HA 4.077 4.077 4.275 -0.198 RESID 230 (W): CA 61.572 61.572 62.609 -1.037 RESID 230 (W): CB 30.023 30.023 29.767 0.256 RESID 230 (W): H 8.362 8.362 8.305 0.057 RESID 231 (H): N 114.262 114.262 119.122 -4.860 RESID 231 (H): HA 4.206 4.206 4.349 -0.143 RESID 231 (H): CA 59.038 59.038 59.469 -0.431 RESID 231 (H): CB 28.578 28.578 30.267 -1.689 RESID 231 (H): H 8.338 8.338 8.430 -0.092 RESID 232 (L): N 119.648 119.648 118.341 1.307 RESID 232 (L): HA 4.089 4.089 3.906 0.183 RESID 232 (L): CA 57.295 57.295 57.157 0.138 RESID 232 (L): CB 42.318 42.318 42.043 0.275 RESID 232 (L): H 7.876 7.876 7.955 -0.079 RESID 233 (I): N 118.927 118.927 115.427 3.500 RESID 233 (I): HA 3.777 3.777 3.825 -0.048 RESID 233 (I): CA 63.255 63.255 62.449 0.806 RESID 233 (I): CB 38.340 38.340 38.798 -0.458 RESID 233 (I): H 7.891 7.891 7.362 0.529 RESID 234 (K): N 120.681 120.681 117.065 3.616 RESID 234 (K): HA 3.864 3.864 3.174 0.690 RESID 234 (K): CA 57.053 57.053 58.345 -1.292 RESID 234 (K): CB 31.715 31.715 31.390 0.325 RESID 234 (K): H 7.856 7.856 8.254 -0.398 RESID 235 (Q): N 117.217 117.217 118.123 -0.906 RESID 235 (Q): HA 4.134 4.134 4.465 -0.331 RESID 235 (Q): CA 56.436 56.436 54.951 1.485 RESID 235 (Q): CB 29.204 29.204 30.609 -1.405 RESID 235 (Q): H 7.783 7.783 7.758 0.025 RESID 236 (H): N 116.811 116.811 122.985 -6.174 RESID 236 (H): HA 4.667 4.667 4.292 0.375 RESID 236 (H): CA 54.740 54.740 57.700 -2.960 RESID 236 (H): CB 28.918 28.918 29.582 -0.664 RESID 236 (H): H 8.036 8.036 8.609 -0.573 RESID 237 (T): N 114.129 114.129 112.388 1.741 RESID 237 (T): HA 4.285 4.285 4.420 -0.135 RESID 237 (T): CA 61.844 61.844 62.147 -0.303 RESID 237 (T): CB 69.923 69.923 69.034 0.889 RESID 237 (T): H 7.886 7.886 8.086 -0.200 RESID 238 (A): N 127.265 127.265 128.447 -1.182 RESID 238 (A): HA 4.549 4.549 4.558 -0.009 RESID 238 (A): CA 50.498 50.498 50.501 -0.003 RESID 238 (A): CB 18.350 18.350 19.337 -0.987 RESID 238 (A): H 8.184 8.184 8.038 0.146 RESID 239 (P): HA 4.416 4.416 4.541 -0.125 RESID 239 (P): CA 62.839 62.839 62.735 0.104 RESID 239 (P): CB 32.161 32.161 32.716 -0.555 RESID 240 (V): N 119.468 119.468 120.727 -1.259 RESID 240 (V): HA 4.080 4.080 4.288 -0.208 RESID 240 (V): CA 61.947 61.947 62.303 -0.356 RESID 240 (V): CB 33.040 33.040 32.784 0.256 RESID 240 (V): H 8.119 8.119 8.186 -0.067 RESID 241 (S): N 120.250 120.250 123.435 -3.185 RESID 241 (S): HA 4.724 4.724 4.686 0.038 RESID 241 (S): CA 56.209 56.209 56.523 -0.314 RESID 241 (S): CB 63.263 63.263 63.785 -0.521 RESID 241 (S): H 8.326 8.326 8.451 -0.125 RESID 242 (P): HA 4.387 4.387 4.526 -0.139 RESID 242 (P): CA 63.127 63.127 62.774 0.353 RESID 242 (P): CB 32.107 32.107 32.585 -0.478 RESID 243 (H): N 117.518 117.518 124.437 -6.919 RESID 243 (H): HA 4.689 4.689 4.571 0.118 RESID 243 (H): CA 54.072 54.072 56.123 -2.051 RESID 243 (H): CB 29.471 29.471 28.490 0.981 RESID 243 (H): H 8.297 8.297 8.975 -0.678 N HA C CA CB H RESID 177 (L): 2.318 0.328 ----- -0.252 -0.071 0.715 RESID 178 (R): 2.060 -0.306 ----- 1.323 -0.586 0.147 RESID 179 (Q): -1.895 -0.121 ----- -1.501 -0.356 -0.861 RESID 180 (R): 5.189 -0.241 ----- -0.064 -2.176 0.118 RESID 181 (L): 2.817 -0.609 ----- 1.286 -1.423 0.523 RESID 182 (Q): -0.662 -0.184 ----- 0.480 0.524 -0.148 RESID 183 (D): -4.442 0.133 ----- -2.289 0.138 -0.477 RESID 184 (T): 1.257 -0.158 ----- 0.715 0.565 0.285 RESID 185 (V): 3.500 0.328 ----- -0.671 1.883 0.079 RESID 186 (G): 4.092 ----- ----- 0.540 ----- 0.700 RESID 187 (L): 0.505 -0.646 ----- 1.233 -0.874 -0.159 RESID 188 (C): -3.992 -0.782 ----- 0.460 -1.053 -0.393 RESID 189 (F): -0.119 -0.770 ----- -1.730 4.536 -0.825 RESID 190 (P): ----- -0.107 ----- 0.730 -0.796 ----- RESID 191 (M): -1.271 -0.106 ----- 1.080 0.596 -0.143 RESID 192 (R): -5.583 -0.302 ----- 1.039 3.494 -0.489 RESID 193 (T): -1.248 -0.472 ----- -0.007 0.381 -0.097 RESID 194 (Y): 0.695 -0.170 ----- 1.512 0.268 0.232 RESID 195 (S): -1.421 0.352 ----- -0.524 0.723 0.384 RESID 196 (K): -1.463 0.251 ----- -1.079 1.796 -0.484 RESID 197 (Q): 4.635 -0.059 ----- 0.390 -0.684 0.562 RESID 198 (S): -0.782 -0.055 ----- -1.030 0.937 0.073 RESID 199 (K): -1.342 0.438 ----- -2.038 1.959 -0.156 RESID 200 (P): ----- -0.266 ----- 0.059 1.642 ----- RESID 201 (L): 0.705 -0.340 ----- 1.342 2.916 -0.072 RESID 202 (F): -1.313 0.371 ----- -1.683 0.553 0.077 RESID 203 (S): -0.926 0.360 ----- -1.058 1.600 -0.531 RESID 204 (N): 1.684 -0.044 ----- -0.300 0.264 0.431 RESID 205 (K): -3.368 -0.114 ----- -0.143 -1.253 -0.436 RESID 206 (R): 1.350 0.139 ----- -0.610 1.022 -0.560 RESID 207 (K): 2.223 -0.175 ----- 0.151 2.154 0.011 RESID 208 (I): 1.849 -0.286 ----- 1.753 -1.676 0.509 RESID 209 (H): -0.903 0.255 ----- -1.931 -0.916 0.012 RESID 210 (L): 3.227 -0.192 ----- 0.953 -0.398 0.112 RESID 211 (S): -1.267 -0.129 ----- -0.377 -0.224 0.378 RESID 212 (E): -1.883 -0.153 ----- 1.504 1.705 -0.542 RESID 213 (L): 0.899 -0.461 ----- 2.934 -2.057 0.121 RESID 214 (M): -0.332 0.095 ----- -1.211 1.177 -1.006 RESID 215 (L): 4.379 -0.451 ----- 0.012 0.626 -0.151 RESID 216 (E): -0.878 -0.056 ----- 0.430 -0.086 -0.113 RESID 217 (K): -1.255 -0.133 ----- -0.769 -1.413 -0.032 RESID 218 (C): 3.947 -2.472 ----- -0.097 0.632 -0.104 RESID 219 (P): ----- 0.164 ----- 0.140 -0.837 ----- RESID 220 (F): 2.593 0.117 ----- -0.554 -0.012 -0.733 RESID 221 (P): ----- -0.205 ----- -0.144 0.313 ----- RESID 222 (A): 0.141 -0.011 ----- 0.951 -0.859 0.346 RESID 223 (G): 1.225 ----- ----- 0.199 ----- 0.195 RESID 224 (S): -0.705 -0.285 ----- 0.686 -0.672 0.347 RESID 225 (D): -1.081 -0.080 ----- 0.530 -0.276 -0.009 RESID 226 (L): -1.809 -0.143 ----- -0.031 -0.758 0.298 RESID 227 (A): -0.261 -0.206 ----- 0.404 0.857 -0.063 RESID 228 (Q): -1.172 0.166 ----- -0.652 -0.377 -0.151 RESID 229 (K): 0.015 -0.035 ----- -0.071 0.599 -0.355 RESID 230 (W): -2.797 -0.198 ----- -1.037 0.256 0.057 RESID 231 (H): -4.860 -0.143 ----- -0.431 -1.689 -0.092 RESID 232 (L): 1.307 0.183 ----- 0.138 0.275 -0.079 RESID 233 (I): 3.500 -0.048 ----- 0.806 -0.458 0.529 RESID 234 (K): 3.616 0.690 ----- -1.292 0.325 -0.398 RESID 235 (Q): -0.906 -0.331 ----- 1.485 -1.405 0.025 RESID 236 (H): -6.174 0.375 ----- -2.960 -0.664 -0.573 RESID 237 (T): 1.741 -0.135 ----- -0.303 0.889 -0.200 RESID 238 (A): -1.182 -0.009 ----- -0.003 -0.987 0.146 RESID 239 (P): ----- -0.125 ----- 0.104 -0.555 ----- RESID 240 (V): -1.259 -0.208 ----- -0.356 0.256 -0.067 RESID 241 (S): -3.185 0.038 ----- -0.314 -0.521 -0.125 RESID 242 (P): ----- -0.139 ----- 0.353 -0.478 ----- RESID 243 (H): -6.919 0.118 ----- -2.051 0.981 -0.678 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 61 Average Difference: 0.118 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 70 Average Difference: 0.111 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 68 Average Difference: 0.059 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 66 Average Difference: -0.153 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 61 Average Difference: 0.064 +/- 0.392 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.701 -0.196 RESID 176 (S): CA 57.901 57.901 58.078 -0.177 RESID 176 (S): CB 63.955 63.955 63.973 -0.018 RESID 177 (L): N 124.292 124.292 126.056 -1.764 RESID 177 (L): HA 4.291 4.291 4.498 -0.207 RESID 177 (L): CA 55.620 55.620 54.887 0.733 RESID 177 (L): CB 42.389 42.389 42.346 0.042 RESID 177 (L): H 8.509 8.509 8.401 0.108 RESID 178 (R): N 120.240 120.240 122.984 -2.744 RESID 178 (R): HA 4.219 4.219 4.297 -0.078 RESID 178 (R): CA 56.755 56.755 56.578 0.177 RESID 178 (R): CB 30.701 30.701 30.689 0.012 RESID 178 (R): H 8.245 8.245 8.406 -0.161 RESID 179 (Q): N 120.577 120.577 120.675 -0.098 RESID 179 (Q): HA 4.290 4.290 4.359 -0.069 RESID 179 (Q): CA 56.618 56.618 55.398 1.220 RESID 179 (Q): CB 29.428 29.428 29.305 0.122 RESID 179 (Q): H 8.194 8.194 8.727 -0.533 RESID 180 (R): N 121.596 121.596 119.965 1.631 RESID 180 (R): HA 4.242 4.242 4.525 -0.283 RESID 180 (R): CA 56.372 56.372 56.279 0.093 RESID 180 (R): CB 30.830 30.830 31.797 -0.967 RESID 180 (R): H 8.347 8.347 7.918 0.429 RESID 181 (L): N 122.669 122.669 118.987 3.682 RESID 181 (L): HA 4.246 4.246 4.724 -0.478 RESID 181 (L): CA 55.758 55.758 53.978 1.780 RESID 181 (L): CB 42.261 42.261 44.292 -2.031 RESID 181 (L): H 8.272 8.272 8.325 -0.052 RESID 182 (Q): N 119.205 119.205 119.092 0.113 RESID 182 (Q): HA 4.242 4.242 4.286 -0.044 RESID 182 (Q): CA 56.452 56.452 56.105 0.346 RESID 182 (Q): CB 29.838 29.838 28.550 1.288 RESID 182 (Q): H 8.279 8.279 8.495 -0.216 RESID 183 (D): N 120.061 120.061 124.175 -4.114 RESID 183 (D): HA 4.621 4.621 4.593 0.028 RESID 183 (D): CA 54.458 54.458 56.161 -1.703 RESID 183 (D): CB 40.744 40.744 41.121 -0.377 RESID 183 (D): H 8.182 8.182 8.707 -0.525 RESID 184 (T): N 112.892 112.892 111.661 1.231 RESID 184 (T): HA 4.288 4.288 4.341 -0.053 RESID 184 (T): CA 61.912 61.912 62.062 -0.150 RESID 184 (T): CB 69.739 69.739 69.941 -0.202 RESID 184 (T): H 7.980 7.980 7.534 0.446 RESID 185 (V): N 121.435 121.435 119.945 1.490 RESID 185 (V): HA 4.041 4.041 3.814 0.227 RESID 185 (V): CA 62.890 62.890 62.574 0.316 RESID 185 (V): CB 32.642 32.642 31.256 1.386 RESID 185 (V): H 7.980 7.980 7.956 0.024 RESID 186 (G): N 110.923 110.923 111.760 -0.837 RESID 186 (G): CA 45.424 45.424 45.689 -0.265 RESID 186 (G): H 8.326 8.326 8.543 -0.217 RESID 187 (L): N 120.586 120.586 118.022 2.564 RESID 187 (L): HA 4.261 4.261 4.697 -0.436 RESID 187 (L): CA 55.351 55.351 55.441 -0.090 RESID 187 (L): CB 42.624 42.624 43.360 -0.736 RESID 187 (L): H 7.899 7.899 8.013 -0.114 RESID 188 (C): N 118.574 118.574 119.491 -0.917 RESID 188 (C): HA 4.374 4.374 4.696 -0.322 RESID 188 (C): CA 57.984 57.984 59.027 -1.043 RESID 188 (C): CB 28.232 28.232 29.075 -0.843 RESID 188 (C): H 8.089 8.089 8.182 -0.093 RESID 189 (F): N 122.189 122.189 123.396 -1.207 RESID 189 (F): HA 4.241 4.241 4.906 -0.665 RESID 189 (F): CA 55.932 55.932 55.818 0.114 RESID 189 (F): CB 43.424 43.424 40.632 2.792 RESID 189 (F): H 8.158 8.158 8.294 -0.136 RESID 190 (P): HA 4.386 4.386 4.670 -0.284 RESID 190 (P): CA 63.412 63.412 62.613 0.799 RESID 190 (P): CB 32.117 32.117 30.442 1.675 RESID 191 (M): N 119.453 119.453 120.274 -0.821 RESID 191 (M): HA 4.406 4.406 4.362 0.044 RESID 191 (M): CA 55.650 55.650 57.196 -1.546 RESID 191 (M): CB 32.680 32.680 31.651 1.029 RESID 191 (M): H 8.289 8.289 8.320 -0.031 RESID 192 (R): N 121.389 121.389 116.816 4.573 RESID 192 (R): HA 4.261 4.261 4.586 -0.325 RESID 192 (R): CA 56.353 56.353 56.124 0.229 RESID 192 (R): CB 30.961 30.961 31.329 -0.368 RESID 192 (R): H 8.240 8.240 8.176 0.064 RESID 193 (T): N 114.176 114.176 115.734 -1.558 RESID 193 (T): HA 4.256 4.256 4.050 0.206 RESID 193 (T): CA 61.472 61.472 63.093 -1.621 RESID 193 (T): CB 69.863 69.863 68.042 1.821 RESID 193 (T): H 7.986 7.986 7.991 -0.005 RESID 194 (Y): N 121.471 121.471 121.563 -0.092 RESID 194 (Y): HA 4.571 4.571 4.531 0.040 RESID 194 (Y): CA 57.694 57.694 57.552 0.142 RESID 194 (Y): CB 39.137 39.137 39.009 0.128 RESID 194 (Y): H 8.156 8.156 8.070 0.086 RESID 195 (S): N 116.763 116.763 116.477 0.286 RESID 195 (S): HA 4.370 4.370 4.571 -0.201 RESID 195 (S): CA 58.098 58.098 58.313 -0.215 RESID 195 (S): CB 63.873 63.873 64.540 -0.667 RESID 195 (S): H 8.122 8.122 7.953 0.169 RESID 196 (K): N 122.606 122.606 119.645 2.961 RESID 196 (K): HA 4.240 4.240 4.115 0.125 RESID 196 (K): CA 56.804 56.804 58.109 -1.305 RESID 196 (K): CB 33.055 33.055 32.468 0.587 RESID 196 (K): H 8.271 8.271 8.545 -0.274 RESID 197 (Q): N 120.211 120.211 117.443 2.768 RESID 197 (Q): HA 4.315 4.315 4.391 -0.076 RESID 197 (Q): CA 55.905 55.905 54.711 1.194 RESID 197 (Q): CB 29.625 29.625 28.970 0.655 RESID 197 (Q): H 8.242 8.242 7.768 0.474 RESID 198 (S): N 116.874 116.874 116.176 0.698 RESID 198 (S): HA 4.378 4.378 4.134 0.244 RESID 198 (S): CA 58.228 58.228 58.920 -0.693 RESID 198 (S): CB 63.859 63.859 62.983 0.876 RESID 198 (S): H 8.231 8.231 7.749 0.482 RESID 199 (K): N 123.213 123.213 121.262 1.951 RESID 199 (K): HA 4.555 4.555 4.063 0.492 RESID 199 (K): CA 54.311 54.311 56.121 -1.810 RESID 199 (K): CB 32.707 32.707 30.427 2.280 RESID 199 (K): H 8.165 8.165 8.335 -0.170 RESID 200 (P): HA 4.302 4.302 4.439 -0.137 RESID 200 (P): CA 62.922 62.922 62.654 0.268 RESID 200 (P): CB 32.036 32.036 32.280 -0.244 RESID 201 (L): N 121.543 121.543 114.108 7.435 RESID 201 (L): HA 4.194 4.194 4.826 -0.632 RESID 201 (L): CA 55.166 55.166 54.966 0.200 RESID 201 (L): CB 42.593 42.593 42.649 -0.056 RESID 201 (L): H 8.155 8.155 8.311 -0.156 RESID 202 (F): N 119.250 119.250 118.806 0.444 RESID 202 (F): HA 4.618 4.618 4.769 -0.151 RESID 202 (F): CA 57.263 57.263 57.453 -0.190 RESID 202 (F): CB 39.654 39.654 41.248 -1.593 RESID 202 (F): H 8.067 8.067 7.828 0.239 RESID 203 (S): N 116.041 116.041 118.748 -2.707 RESID 203 (S): HA 4.373 4.373 4.650 -0.277 RESID 203 (S): CA 58.103 58.103 57.985 0.118 RESID 203 (S): CB 63.765 63.765 63.216 0.549 RESID 203 (S): H 8.124 8.124 8.709 -0.585 RESID 204 (N): N 120.480 120.480 121.735 -1.255 RESID 204 (N): HA 4.628 4.628 4.393 0.235 RESID 204 (N): CA 53.271 53.271 54.502 -1.230 RESID 204 (N): CB 38.788 38.788 38.753 0.035 RESID 204 (N): H 8.367 8.367 9.047 -0.680 RESID 205 (K): N 120.331 120.331 119.535 0.796 RESID 205 (K): HA 4.222 4.222 4.474 -0.252 RESID 205 (K): CA 56.682 56.682 55.526 1.156 RESID 205 (K): CB 32.864 32.864 33.444 -0.580 RESID 205 (K): H 8.124 8.124 8.013 0.111 RESID 206 (R): N 120.922 120.922 125.192 -4.270 RESID 206 (R): HA 4.214 4.214 4.177 0.037 RESID 206 (R): CA 56.345 56.345 55.686 0.659 RESID 206 (R): CB 30.697 30.697 28.870 1.827 RESID 206 (R): H 8.045 8.045 8.871 -0.826 RESID 207 (K): N 122.214 122.214 118.550 3.664 RESID 207 (K): HA 4.235 4.235 4.003 0.232 RESID 207 (K): CA 56.151 56.151 56.794 -0.642 RESID 207 (K): CB 33.174 33.174 30.770 2.404 RESID 207 (K): H 8.190 8.190 7.822 0.368 RESID 208 (I): N 121.192 121.192 119.044 2.148 RESID 208 (I): HA 4.043 4.043 3.887 0.156 RESID 208 (I): CA 61.215 61.215 61.608 -0.392 RESID 208 (I): CB 38.635 38.635 38.190 0.445 RESID 208 (I): H 8.108 8.108 7.911 0.197 RESID 209 (H): N 123.241 123.241 125.479 -2.238 RESID 209 (H): HA 4.758 4.758 4.524 0.234 RESID 209 (H): CA 55.061 55.061 56.919 -1.857 RESID 209 (H): CB 29.235 29.235 31.462 -2.227 RESID 209 (H): H 8.777 8.777 8.512 0.265 RESID 210 (L): N 124.314 124.314 123.640 0.674 RESID 210 (L): HA 4.173 4.173 4.296 -0.123 RESID 210 (L): CA 57.105 57.105 56.908 0.196 RESID 210 (L): CB 41.970 41.970 42.011 -0.041 RESID 210 (L): H 8.632 8.632 8.634 -0.002 RESID 211 (S): N 113.580 113.580 112.172 1.408 RESID 211 (S): HA 4.218 4.218 4.663 -0.445 RESID 211 (S): CA 59.648 59.648 57.883 1.765 RESID 211 (S): CB 62.789 62.789 63.673 -0.884 RESID 211 (S): H 8.449 8.449 8.309 0.140 RESID 212 (E): N 120.551 120.551 122.365 -1.814 RESID 212 (E): HA 4.209 4.209 4.264 -0.055 RESID 212 (E): CA 57.535 57.535 56.155 1.380 RESID 212 (E): CB 29.760 29.760 30.292 -0.532 RESID 212 (E): H 7.916 7.916 8.146 -0.230 RESID 213 (L): N 120.474 120.474 115.084 5.390 RESID 213 (L): HA 4.188 4.188 4.893 -0.705 RESID 213 (L): CA 56.455 56.455 54.229 2.226 RESID 213 (L): CB 42.284 42.284 44.229 -1.945 RESID 213 (L): H 7.918 7.918 7.987 -0.069 RESID 214 (M): N 116.728 116.728 120.918 -4.190 RESID 214 (M): HA 4.373 4.373 4.780 -0.407 RESID 214 (M): CA 55.583 55.583 54.515 1.068 RESID 214 (M): CB 32.313 32.313 32.636 -0.323 RESID 214 (M): H 7.804 7.804 8.548 -0.744 RESID 215 (L): N 120.281 120.281 121.177 -0.896 RESID 215 (L): HA 4.305 4.305 4.276 0.029 RESID 215 (L): CA 55.333 55.333 55.946 -0.613 RESID 215 (L): CB 42.834 42.834 42.584 0.251 RESID 215 (L): H 7.506 7.506 8.497 -0.991 RESID 216 (E): N 118.711 118.711 114.848 3.863 RESID 216 (E): HA 4.291 4.291 3.947 0.344 RESID 216 (E): CA 56.896 56.896 57.540 -0.644 RESID 216 (E): CB 29.952 29.952 29.163 0.789 RESID 216 (E): H 8.204 8.204 8.720 -0.516 RESID 217 (K): N 119.136 119.136 116.644 2.492 RESID 217 (K): HA 4.334 4.334 4.647 -0.313 RESID 217 (K): CA 54.685 54.685 54.672 0.013 RESID 217 (K): CB 33.689 33.689 35.314 -1.625 RESID 217 (K): H 7.816 7.816 7.594 0.222 RESID 218 (C): N 124.106 124.106 121.052 3.054 RESID 218 (C): HA 2.313 2.313 4.887 -2.574 RESID 218 (C): CA 55.720 55.720 56.960 -1.240 RESID 218 (C): CB 27.989 27.989 27.587 0.403 RESID 218 (C): H 8.269 8.269 8.696 -0.427 RESID 219 (P): HA 4.191 4.191 4.742 -0.551 RESID 219 (P): CA 62.954 62.954 62.862 0.092 RESID 219 (P): CB 31.379 31.379 32.104 -0.725 RESID 220 (F): N 119.568 119.568 116.428 3.140 RESID 220 (F): HA 4.930 4.930 4.941 -0.011 RESID 220 (F): CA 54.738 54.738 54.240 0.498 RESID 220 (F): CB 39.808 39.808 37.732 2.076 RESID 220 (F): H 6.963 6.963 6.809 0.154 RESID 221 (P): HA 4.290 4.290 4.439 -0.149 RESID 221 (P): CA 62.727 62.727 62.745 -0.018 RESID 221 (P): CB 32.251 32.251 32.245 0.006 RESID 222 (A): N 127.256 127.256 125.089 2.167 RESID 222 (A): HA 4.047 4.047 4.018 0.029 RESID 222 (A): CA 53.784 53.784 52.909 0.875 RESID 222 (A): CB 18.266 18.266 17.776 0.491 RESID 222 (A): H 8.718 8.718 8.673 0.045 RESID 223 (G): N 109.449 109.449 104.870 4.579 RESID 223 (G): CA 45.368 45.368 45.533 -0.165 RESID 223 (G): H 8.825 8.825 8.816 0.009 RESID 224 (S): N 114.200 114.200 115.573 -1.373 RESID 224 (S): HA 4.444 4.444 4.309 0.135 RESID 224 (S): CA 58.172 58.172 58.441 -0.270 RESID 224 (S): CB 65.665 65.665 64.095 1.570 RESID 224 (S): H 7.865 7.865 7.930 -0.065 RESID 225 (D): N 122.800 122.800 121.453 1.347 RESID 225 (D): HA 4.349 4.349 4.347 0.002 RESID 225 (D): CA 57.200 57.200 57.628 -0.428 RESID 225 (D): CB 40.259 40.259 40.658 -0.399 RESID 225 (D): H 8.904 8.904 8.676 0.228 RESID 226 (L): N 117.962 117.962 120.036 -2.074 RESID 226 (L): HA 3.751 3.751 4.083 -0.332 RESID 226 (L): CA 57.402 57.402 57.798 -0.396 RESID 226 (L): CB 40.438 40.438 41.761 -1.323 RESID 226 (L): H 8.011 8.011 7.976 0.035 RESID 227 (A): N 120.417 120.417 119.803 0.614 RESID 227 (A): HA 4.056 4.056 3.425 0.631 RESID 227 (A): CA 55.382 55.382 54.964 0.418 RESID 227 (A): CB 19.009 19.009 17.438 1.571 RESID 227 (A): H 7.669 7.669 8.596 -0.927 RESID 228 (Q): N 118.234 118.234 118.857 -0.623 RESID 228 (Q): HA 4.228 4.228 3.959 0.269 RESID 228 (Q): CA 58.890 58.890 59.077 -0.187 RESID 228 (Q): CB 28.414 28.414 28.507 -0.093 RESID 228 (Q): H 7.995 7.995 7.665 0.330 RESID 229 (K): N 118.957 118.957 119.681 -0.724 RESID 229 (K): HA 4.017 4.017 4.009 0.008 RESID 229 (K): CA 58.993 58.993 59.275 -0.282 RESID 229 (K): CB 32.762 32.762 32.109 0.653 RESID 229 (K): H 7.961 7.961 7.563 0.398 RESID 230 (W): N 120.011 120.011 122.462 -2.451 RESID 230 (W): HA 4.077 4.077 4.260 -0.183 RESID 230 (W): CA 61.572 61.572 62.634 -1.062 RESID 230 (W): CB 30.023 30.023 29.685 0.338 RESID 230 (W): H 8.362 8.362 8.928 -0.566 RESID 231 (H): N 114.262 114.262 118.374 -4.112 RESID 231 (H): HA 4.206 4.206 4.428 -0.222 RESID 231 (H): CA 59.038 59.038 59.259 -0.221 RESID 231 (H): CB 28.578 28.578 30.505 -1.927 RESID 231 (H): H 8.338 8.338 7.750 0.588 RESID 232 (L): N 119.648 119.648 119.995 -0.347 RESID 232 (L): HA 4.089 4.089 3.987 0.102 RESID 232 (L): CA 57.295 57.295 57.685 -0.390 RESID 232 (L): CB 42.318 42.318 42.349 -0.030 RESID 232 (L): H 7.876 7.876 7.788 0.088 RESID 233 (I): N 118.927 118.927 116.374 2.553 RESID 233 (I): HA 3.777 3.777 3.677 0.100 RESID 233 (I): CA 63.255 63.255 64.158 -0.903 RESID 233 (I): CB 38.340 38.340 38.209 0.131 RESID 233 (I): H 7.891 7.891 8.110 -0.219 RESID 234 (K): N 120.681 120.681 116.886 3.795 RESID 234 (K): HA 3.864 3.864 3.861 0.003 RESID 234 (K): CA 57.053 57.053 57.355 -0.302 RESID 234 (K): CB 31.715 31.715 31.247 0.468 RESID 234 (K): H 7.856 7.856 7.957 -0.101 RESID 235 (Q): N 117.217 117.217 120.979 -3.762 RESID 235 (Q): HA 4.134 4.134 4.342 -0.208 RESID 235 (Q): CA 56.436 56.436 57.052 -0.616 RESID 235 (Q): CB 29.204 29.204 28.217 0.987 RESID 235 (Q): H 7.783 7.783 8.447 -0.664 RESID 236 (H): N 116.811 116.811 124.777 -7.966 RESID 236 (H): HA 4.667 4.667 4.682 -0.015 RESID 236 (H): CA 54.740 54.740 55.347 -0.607 RESID 236 (H): CB 28.918 28.918 30.594 -1.676 RESID 236 (H): H 8.036 8.036 8.711 -0.675 RESID 237 (T): N 114.129 114.129 112.532 1.597 RESID 237 (T): HA 4.285 4.285 4.079 0.206 RESID 237 (T): CA 61.844 61.844 62.673 -0.829 RESID 237 (T): CB 69.923 69.923 68.093 1.830 RESID 237 (T): H 7.886 7.886 7.660 0.226 RESID 238 (A): N 127.265 127.265 126.317 0.948 RESID 238 (A): HA 4.549 4.549 4.605 -0.056 RESID 238 (A): CA 50.498 50.498 49.215 1.283 RESID 238 (A): CB 18.350 18.350 19.472 -1.122 RESID 238 (A): H 8.184 8.184 8.182 0.002 RESID 239 (P): HA 4.416 4.416 4.602 -0.186 RESID 239 (P): CA 62.839 62.839 62.288 0.551 RESID 239 (P): CB 32.161 32.161 32.420 -0.259 RESID 240 (V): N 119.468 119.468 116.594 2.874 RESID 240 (V): HA 4.080 4.080 3.824 0.256 RESID 240 (V): CA 61.947 61.947 62.733 -0.787 RESID 240 (V): CB 33.040 33.040 31.470 1.570 RESID 240 (V): H 8.119 8.119 8.213 -0.094 RESID 241 (S): N 120.250 120.250 121.915 -1.665 RESID 241 (S): HA 4.724 4.724 4.764 -0.040 RESID 241 (S): CA 56.209 56.209 56.734 -0.525 RESID 241 (S): CB 63.263 63.263 63.505 -0.242 RESID 241 (S): H 8.326 8.326 8.196 0.130 RESID 242 (P): HA 4.387 4.387 4.377 0.010 RESID 242 (P): CA 63.127 63.127 62.748 0.379 RESID 242 (P): CB 32.107 32.107 32.493 -0.386 RESID 243 (H): N 117.518 117.518 117.074 0.444 RESID 243 (H): HA 4.689 4.689 4.786 -0.097 RESID 243 (H): CA 54.072 54.072 55.946 -1.874 RESID 243 (H): CB 29.471 29.471 30.048 -0.577 RESID 243 (H): H 8.297 8.297 8.312 -0.015 N HA C CA CB H RESID 177 (L): -1.764 -0.207 ----- 0.733 0.042 0.108 RESID 178 (R): -2.744 -0.078 ----- 0.177 0.012 -0.161 RESID 179 (Q): -0.098 -0.069 ----- 1.220 0.122 -0.533 RESID 180 (R): 1.631 -0.283 ----- 0.093 -0.967 0.429 RESID 181 (L): 3.682 -0.478 ----- 1.780 -2.031 -0.052 RESID 182 (Q): 0.113 -0.044 ----- 0.346 1.288 -0.216 RESID 183 (D): -4.114 0.028 ----- -1.703 -0.377 -0.525 RESID 184 (T): 1.231 -0.053 ----- -0.150 -0.202 0.446 RESID 185 (V): 1.490 0.227 ----- 0.316 1.386 0.024 RESID 186 (G): -0.837 ----- ----- -0.265 ----- -0.217 RESID 187 (L): 2.564 -0.436 ----- -0.090 -0.736 -0.114 RESID 188 (C): -0.917 -0.322 ----- -1.043 -0.843 -0.093 RESID 189 (F): -1.207 -0.665 ----- 0.114 2.792 -0.136 RESID 190 (P): ----- -0.284 ----- 0.799 1.675 ----- RESID 191 (M): -0.821 0.044 ----- -1.546 1.029 -0.031 RESID 192 (R): 4.573 -0.325 ----- 0.229 -0.368 0.064 RESID 193 (T): -1.558 0.206 ----- -1.621 1.821 -0.005 RESID 194 (Y): -0.092 0.040 ----- 0.142 0.128 0.086 RESID 195 (S): 0.286 -0.201 ----- -0.215 -0.667 0.169 RESID 196 (K): 2.961 0.125 ----- -1.305 0.587 -0.274 RESID 197 (Q): 2.768 -0.076 ----- 1.194 0.655 0.474 RESID 198 (S): 0.698 0.244 ----- -0.693 0.876 0.482 RESID 199 (K): 1.951 0.492 ----- -1.810 2.280 -0.170 RESID 200 (P): ----- -0.137 ----- 0.268 -0.244 ----- RESID 201 (L): 7.435 -0.632 ----- 0.200 -0.056 -0.156 RESID 202 (F): 0.444 -0.151 ----- -0.190 -1.593 0.239 RESID 203 (S): -2.707 -0.277 ----- 0.118 0.549 -0.585 RESID 204 (N): -1.255 0.235 ----- -1.230 0.035 -0.680 RESID 205 (K): 0.796 -0.252 ----- 1.156 -0.580 0.111 RESID 206 (R): -4.270 0.037 ----- 0.659 1.827 -0.826 RESID 207 (K): 3.664 0.232 ----- -0.642 2.404 0.368 RESID 208 (I): 2.148 0.156 ----- -0.392 0.445 0.197 RESID 209 (H): -2.238 0.234 ----- -1.857 -2.227 0.265 RESID 210 (L): 0.674 -0.123 ----- 0.196 -0.041 -0.002 RESID 211 (S): 1.408 -0.445 ----- 1.765 -0.884 0.140 RESID 212 (E): -1.814 -0.055 ----- 1.380 -0.532 -0.230 RESID 213 (L): 5.390 -0.705 ----- 2.226 -1.945 -0.069 RESID 214 (M): -4.190 -0.407 ----- 1.068 -0.323 -0.744 RESID 215 (L): -0.896 0.029 ----- -0.613 0.251 -0.991 RESID 216 (E): 3.863 0.344 ----- -0.644 0.789 -0.516 RESID 217 (K): 2.492 -0.313 ----- 0.013 -1.625 0.222 RESID 218 (C): 3.054 -2.574 ----- -1.240 0.403 -0.427 RESID 219 (P): ----- -0.551 ----- 0.092 -0.725 ----- RESID 220 (F): 3.140 -0.011 ----- 0.498 2.076 0.154 RESID 221 (P): ----- -0.149 ----- -0.018 0.006 ----- RESID 222 (A): 2.167 0.029 ----- 0.875 0.491 0.045 RESID 223 (G): 4.579 ----- ----- -0.165 ----- 0.009 RESID 224 (S): -1.373 0.135 ----- -0.270 1.570 -0.065 RESID 225 (D): 1.347 0.002 ----- -0.428 -0.399 0.228 RESID 226 (L): -2.074 -0.332 ----- -0.396 -1.323 0.035 RESID 227 (A): 0.614 0.631 ----- 0.418 1.571 -0.927 RESID 228 (Q): -0.623 0.269 ----- -0.187 -0.093 0.330 RESID 229 (K): -0.724 0.008 ----- -0.282 0.653 0.398 RESID 230 (W): -2.451 -0.183 ----- -1.062 0.338 -0.566 RESID 231 (H): -4.112 -0.222 ----- -0.221 -1.927 0.588 RESID 232 (L): -0.347 0.102 ----- -0.390 -0.030 0.088 RESID 233 (I): 2.553 0.100 ----- -0.903 0.131 -0.219 RESID 234 (K): 3.795 0.003 ----- -0.302 0.468 -0.101 RESID 235 (Q): -3.762 -0.208 ----- -0.616 0.987 -0.664 RESID 236 (H): -7.966 -0.015 ----- -0.607 -1.676 -0.675 RESID 237 (T): 1.597 0.206 ----- -0.829 1.830 0.226 RESID 238 (A): 0.948 -0.056 ----- 1.283 -1.122 0.002 RESID 239 (P): ----- -0.186 ----- 0.551 -0.259 ----- RESID 240 (V): 2.874 0.256 ----- -0.787 1.570 -0.094 RESID 241 (S): -1.665 -0.040 ----- -0.525 -0.242 0.130 RESID 242 (P): ----- 0.010 ----- 0.379 -0.386 ----- RESID 243 (H): 0.444 -0.097 ----- -1.874 -0.577 -0.015 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 61 Average Difference: -0.373 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 70 Average Difference: 0.103 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 68 Average Difference: 0.103 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 66 Average Difference: -0.122 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 61 Average Difference: 0.082 +/- 0.369 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.368 0.137 RESID 176 (S): CA 57.901 57.901 58.625 -0.724 RESID 176 (S): CB 63.955 63.955 63.594 0.361 RESID 177 (L): N 124.292 124.292 123.913 0.379 RESID 177 (L): HA 4.291 4.291 4.044 0.247 RESID 177 (L): CA 55.620 55.620 56.483 -0.864 RESID 177 (L): CB 42.389 42.389 42.646 -0.257 RESID 177 (L): H 8.509 8.509 8.435 0.074 RESID 178 (R): N 120.240 120.240 121.228 -0.988 RESID 178 (R): HA 4.219 4.219 4.518 -0.299 RESID 178 (R): CA 56.755 56.755 55.477 1.278 RESID 178 (R): CB 30.701 30.701 30.883 -0.182 RESID 178 (R): H 8.245 8.245 8.283 -0.038 RESID 179 (Q): N 120.577 120.577 123.219 -2.642 RESID 179 (Q): HA 4.290 4.290 4.178 0.112 RESID 179 (Q): CA 56.618 56.618 56.889 -0.271 RESID 179 (Q): CB 29.428 29.428 29.384 0.044 RESID 179 (Q): H 8.194 8.194 8.572 -0.378 RESID 180 (R): N 121.596 121.596 118.905 2.691 RESID 180 (R): HA 4.242 4.242 4.566 -0.324 RESID 180 (R): CA 56.372 56.372 55.425 0.947 RESID 180 (R): CB 30.830 30.830 31.289 -0.459 RESID 180 (R): H 8.347 8.347 8.420 -0.073 RESID 181 (L): N 122.669 122.669 117.931 4.738 RESID 181 (L): HA 4.246 4.246 4.425 -0.179 RESID 181 (L): CA 55.758 55.758 54.643 1.115 RESID 181 (L): CB 42.261 42.261 42.347 -0.086 RESID 181 (L): H 8.272 8.272 7.522 0.750 RESID 182 (Q): N 119.205 119.205 119.282 -0.077 RESID 182 (Q): HA 4.242 4.242 3.961 0.281 RESID 182 (Q): CA 56.452 56.452 57.179 -0.727 RESID 182 (Q): CB 29.838 29.838 28.069 1.769 RESID 182 (Q): H 8.279 8.279 8.676 -0.397 RESID 183 (D): N 120.061 120.061 118.237 1.824 RESID 183 (D): HA 4.621 4.621 4.528 0.093 RESID 183 (D): CA 54.458 54.458 55.923 -1.465 RESID 183 (D): CB 40.744 40.744 41.297 -0.553 RESID 183 (D): H 8.182 8.182 8.470 -0.288 RESID 184 (T): N 112.892 112.892 112.386 0.506 RESID 184 (T): HA 4.288 4.288 4.430 -0.142 RESID 184 (T): CA 61.912 61.912 62.127 -0.215 RESID 184 (T): CB 69.739 69.739 69.344 0.395 RESID 184 (T): H 7.980 7.980 7.766 0.214 RESID 185 (V): N 121.435 121.435 117.787 3.648 RESID 185 (V): HA 4.041 4.041 3.757 0.284 RESID 185 (V): CA 62.890 62.890 63.714 -0.824 RESID 185 (V): CB 32.642 32.642 29.884 2.759 RESID 185 (V): H 7.980 7.980 8.177 -0.197 RESID 186 (G): N 110.923 110.923 107.085 3.838 RESID 186 (G): CA 45.424 45.424 44.603 0.821 RESID 186 (G): H 8.326 8.326 7.842 0.484 RESID 187 (L): N 120.586 120.586 124.336 -3.750 RESID 187 (L): HA 4.261 4.261 4.468 -0.206 RESID 187 (L): CA 55.351 55.351 54.837 0.513 RESID 187 (L): CB 42.624 42.624 40.532 2.092 RESID 187 (L): H 7.899 7.899 8.180 -0.281 RESID 188 (C): N 118.574 118.574 120.267 -1.693 RESID 188 (C): HA 4.374 4.374 4.521 -0.147 RESID 188 (C): CA 57.984 57.984 57.280 0.704 RESID 188 (C): CB 28.232 28.232 28.347 -0.115 RESID 188 (C): H 8.089 8.089 8.010 0.079 RESID 189 (F): N 122.189 122.189 116.696 5.493 RESID 189 (F): HA 4.241 4.241 4.322 -0.081 RESID 189 (F): CA 55.932 55.932 58.271 -2.339 RESID 189 (F): CB 43.424 43.424 37.425 5.999 RESID 189 (F): H 8.158 8.158 7.918 0.240 RESID 190 (P): HA 4.386 4.386 4.552 -0.166 RESID 190 (P): CA 63.412 63.412 63.089 0.323 RESID 190 (P): CB 32.117 32.117 29.983 2.134 RESID 191 (M): N 119.453 119.453 121.098 -1.645 RESID 191 (M): HA 4.406 4.406 4.590 -0.184 RESID 191 (M): CA 55.650 55.650 56.585 -0.935 RESID 191 (M): CB 32.680 32.680 33.275 -0.595 RESID 191 (M): H 8.289 8.289 8.280 0.009 RESID 192 (R): N 121.389 121.389 122.107 -0.718 RESID 192 (R): HA 4.261 4.261 4.736 -0.475 RESID 192 (R): CA 56.353 56.353 55.525 0.828 RESID 192 (R): CB 30.961 30.961 31.718 -0.757 RESID 192 (R): H 8.240 8.240 8.455 -0.215 RESID 193 (T): N 114.176 114.176 114.787 -0.611 RESID 193 (T): HA 4.256 4.256 4.386 -0.130 RESID 193 (T): CA 61.472 61.472 61.189 0.283 RESID 193 (T): CB 69.863 69.863 69.682 0.181 RESID 193 (T): H 7.986 7.986 7.865 0.121 RESID 194 (Y): N 121.471 121.471 123.299 -1.828 RESID 194 (Y): HA 4.571 4.571 4.823 -0.252 RESID 194 (Y): CA 57.694 57.694 56.894 0.800 RESID 194 (Y): CB 39.137 39.137 38.520 0.617 RESID 194 (Y): H 8.156 8.156 8.319 -0.163 RESID 195 (S): N 116.763 116.763 116.919 -0.156 RESID 195 (S): HA 4.370 4.370 4.277 0.093 RESID 195 (S): CA 58.098 58.098 60.348 -2.250 RESID 195 (S): CB 63.873 63.873 63.488 0.385 RESID 195 (S): H 8.122 8.122 7.914 0.208 RESID 196 (K): N 122.606 122.606 119.671 2.935 RESID 196 (K): HA 4.240 4.240 4.528 -0.288 RESID 196 (K): CA 56.804 56.804 56.909 -0.105 RESID 196 (K): CB 33.055 33.055 33.417 -0.362 RESID 196 (K): H 8.271 8.271 7.703 0.568 RESID 197 (Q): N 120.211 120.211 122.969 -2.758 RESID 197 (Q): HA 4.315 4.315 4.025 0.290 RESID 197 (Q): CA 55.905 55.905 57.093 -1.188 RESID 197 (Q): CB 29.625 29.625 27.385 2.240 RESID 197 (Q): H 8.242 8.242 9.165 -0.923 RESID 198 (S): N 116.874 116.874 106.029 10.845 RESID 198 (S): HA 4.378 4.378 4.064 0.314 RESID 198 (S): CA 58.228 58.228 59.734 -1.506 RESID 198 (S): CB 63.859 63.859 61.429 2.430 RESID 198 (S): H 8.231 8.231 8.306 -0.075 RESID 199 (K): N 123.213 123.213 119.105 4.108 RESID 199 (K): HA 4.555 4.555 4.687 -0.132 RESID 199 (K): CA 54.311 54.311 53.880 0.431 RESID 199 (K): CB 32.707 32.707 35.443 -2.736 RESID 199 (K): H 8.165 8.165 7.973 0.192 RESID 200 (P): HA 4.302 4.302 4.600 -0.298 RESID 200 (P): CA 62.922 62.922 62.909 0.013 RESID 200 (P): CB 32.036 32.036 30.413 1.623 RESID 201 (L): N 121.543 121.543 123.427 -1.884 RESID 201 (L): HA 4.194 4.194 4.418 -0.224 RESID 201 (L): CA 55.166 55.166 55.822 -0.656 RESID 201 (L): CB 42.593 42.593 42.608 -0.015 RESID 201 (L): H 8.155 8.155 8.165 -0.010 RESID 202 (F): N 119.250 119.250 122.089 -2.839 RESID 202 (F): HA 4.618 4.618 4.919 -0.301 RESID 202 (F): CA 57.263 57.263 56.794 0.469 RESID 202 (F): CB 39.654 39.654 40.821 -1.167 RESID 202 (F): H 8.067 8.067 7.938 0.129 RESID 203 (S): N 116.041 116.041 116.668 -0.627 RESID 203 (S): HA 4.373 4.373 4.438 -0.065 RESID 203 (S): CA 58.103 58.103 58.125 -0.022 RESID 203 (S): CB 63.765 63.765 63.842 -0.077 RESID 203 (S): H 8.124 8.124 8.537 -0.413 RESID 204 (N): N 120.480 120.480 121.180 -0.700 RESID 204 (N): HA 4.628 4.628 4.957 -0.329 RESID 204 (N): CA 53.271 53.271 53.289 -0.018 RESID 204 (N): CB 38.788 38.788 40.270 -1.482 RESID 204 (N): H 8.367 8.367 8.151 0.216 RESID 205 (K): N 120.331 120.331 120.864 -0.533 RESID 205 (K): HA 4.222 4.222 4.519 -0.297 RESID 205 (K): CA 56.682 56.682 56.349 0.333 RESID 205 (K): CB 32.864 32.864 34.057 -1.193 RESID 205 (K): H 8.124 8.124 8.676 -0.552 RESID 206 (R): N 120.922 120.922 122.203 -1.281 RESID 206 (R): HA 4.214 4.214 4.646 -0.432 RESID 206 (R): CA 56.345 56.345 55.647 0.699 RESID 206 (R): CB 30.697 30.697 32.310 -1.613 RESID 206 (R): H 8.045 8.045 8.263 -0.218 RESID 207 (K): N 122.214 122.214 119.856 2.358 RESID 207 (K): HA 4.235 4.235 4.433 -0.198 RESID 207 (K): CA 56.151 56.151 56.364 -0.213 RESID 207 (K): CB 33.174 33.174 32.680 0.494 RESID 207 (K): H 8.190 8.190 8.536 -0.346 RESID 208 (I): N 121.192 121.192 121.379 -0.187 RESID 208 (I): HA 4.043 4.043 4.370 -0.327 RESID 208 (I): CA 61.215 61.215 60.076 1.139 RESID 208 (I): CB 38.635 38.635 38.805 -0.170 RESID 208 (I): H 8.108 8.108 7.625 0.483 RESID 209 (H): N 123.241 123.241 124.029 -0.788 RESID 209 (H): HA 4.758 4.758 4.696 0.062 RESID 209 (H): CA 55.061 55.061 56.399 -1.338 RESID 209 (H): CB 29.235 29.235 30.861 -1.626 RESID 209 (H): H 8.777 8.777 8.689 0.088 RESID 210 (L): N 124.314 124.314 126.845 -2.531 RESID 210 (L): HA 4.173 4.173 4.171 0.002 RESID 210 (L): CA 57.105 57.105 57.013 0.092 RESID 210 (L): CB 41.970 41.970 41.832 0.138 RESID 210 (L): H 8.632 8.632 8.662 -0.030 RESID 211 (S): N 113.580 113.580 110.782 2.798 RESID 211 (S): HA 4.218 4.218 4.601 -0.383 RESID 211 (S): CA 59.648 59.648 57.169 2.478 RESID 211 (S): CB 62.789 62.789 64.023 -1.234 RESID 211 (S): H 8.449 8.449 8.070 0.379 RESID 212 (E): N 120.551 120.551 121.867 -1.316 RESID 212 (E): HA 4.209 4.209 4.371 -0.162 RESID 212 (E): CA 57.535 57.535 56.376 1.159 RESID 212 (E): CB 29.760 29.760 31.043 -1.283 RESID 212 (E): H 7.916 7.916 7.549 0.367 RESID 213 (L): N 120.474 120.474 118.756 1.718 RESID 213 (L): HA 4.188 4.188 4.049 0.139 RESID 213 (L): CA 56.455 56.455 55.231 1.224 RESID 213 (L): CB 42.284 42.284 41.825 0.459 RESID 213 (L): H 7.918 7.918 8.596 -0.678 RESID 214 (M): N 116.728 116.728 118.900 -2.172 RESID 214 (M): HA 4.373 4.373 4.356 0.017 RESID 214 (M): CA 55.583 55.583 56.682 -1.099 RESID 214 (M): CB 32.313 32.313 31.465 0.848 RESID 214 (M): H 7.804 7.804 8.056 -0.252 RESID 215 (L): N 120.281 120.281 119.907 0.374 RESID 215 (L): HA 4.305 4.305 4.878 -0.573 RESID 215 (L): CA 55.333 55.333 54.956 0.377 RESID 215 (L): CB 42.834 42.834 42.939 -0.105 RESID 215 (L): H 7.506 7.506 8.221 -0.715 RESID 216 (E): N 118.711 118.711 119.337 -0.626 RESID 216 (E): HA 4.291 4.291 4.411 -0.120 RESID 216 (E): CA 56.896 56.896 56.781 0.115 RESID 216 (E): CB 29.952 29.952 29.909 0.043 RESID 216 (E): H 8.204 8.204 8.611 -0.407 RESID 217 (K): N 119.136 119.136 120.480 -1.344 RESID 217 (K): HA 4.334 4.334 4.426 -0.092 RESID 217 (K): CA 54.685 54.685 55.330 -0.645 RESID 217 (K): CB 33.689 33.689 33.741 -0.052 RESID 217 (K): H 7.816 7.816 8.189 -0.373 RESID 218 (C): N 124.106 124.106 121.940 2.166 RESID 218 (C): HA 2.313 2.313 4.594 -2.281 RESID 218 (C): CA 55.720 55.720 55.925 -0.205 RESID 218 (C): CB 27.989 27.989 25.796 2.193 RESID 218 (C): H 8.269 8.269 8.482 -0.213 RESID 219 (P): HA 4.191 4.191 3.505 0.686 RESID 219 (P): CA 62.954 62.954 61.733 1.221 RESID 219 (P): CB 31.379 31.379 31.193 0.186 RESID 220 (F): N 119.568 119.568 118.685 0.883 RESID 220 (F): HA 4.930 4.930 4.482 0.448 RESID 220 (F): CA 54.738 54.738 56.664 -1.926 RESID 220 (F): CB 39.808 39.808 37.953 1.855 RESID 220 (F): H 6.963 6.963 8.198 -1.235 RESID 221 (P): HA 4.290 4.290 4.356 -0.066 RESID 221 (P): CA 62.727 62.727 62.222 0.505 RESID 221 (P): CB 32.251 32.251 32.166 0.085 RESID 222 (A): N 127.256 127.256 123.071 4.185 RESID 222 (A): HA 4.047 4.047 4.193 -0.146 RESID 222 (A): CA 53.784 53.784 52.826 0.958 RESID 222 (A): CB 18.266 18.266 17.440 0.826 RESID 222 (A): H 8.718 8.718 8.490 0.228 RESID 223 (G): N 109.449 109.449 109.465 -0.016 RESID 223 (G): CA 45.368 45.368 45.612 -0.244 RESID 223 (G): H 8.825 8.825 8.411 0.414 RESID 224 (S): N 114.200 114.200 114.507 -0.307 RESID 224 (S): HA 4.444 4.444 4.720 -0.276 RESID 224 (S): CA 58.172 58.172 57.235 0.937 RESID 224 (S): CB 65.665 65.665 64.338 1.327 RESID 224 (S): H 7.865 7.865 7.670 0.195 RESID 225 (D): N 122.800 122.800 124.652 -1.852 RESID 225 (D): HA 4.349 4.349 4.633 -0.284 RESID 225 (D): CA 57.200 57.200 56.010 1.190 RESID 225 (D): CB 40.259 40.259 40.841 -0.582 RESID 225 (D): H 8.904 8.904 8.799 0.105 RESID 226 (L): N 117.962 117.962 119.792 -1.830 RESID 226 (L): HA 3.751 3.751 3.805 -0.054 RESID 226 (L): CA 57.402 57.402 57.208 0.194 RESID 226 (L): CB 40.438 40.438 40.954 -0.516 RESID 226 (L): H 8.011 8.011 7.348 0.663 RESID 227 (A): N 120.417 120.417 120.658 -0.241 RESID 227 (A): HA 4.056 4.056 4.259 -0.203 RESID 227 (A): CA 55.382 55.382 55.103 0.279 RESID 227 (A): CB 19.009 19.009 18.427 0.582 RESID 227 (A): H 7.669 7.669 7.966 -0.297 RESID 228 (Q): N 118.234 118.234 118.354 -0.120 RESID 228 (Q): HA 4.228 4.228 4.068 0.160 RESID 228 (Q): CA 58.890 58.890 59.197 -0.307 RESID 228 (Q): CB 28.414 28.414 28.668 -0.254 RESID 228 (Q): H 7.995 7.995 7.776 0.219 RESID 229 (K): N 118.957 118.957 119.657 -0.700 RESID 229 (K): HA 4.017 4.017 4.125 -0.108 RESID 229 (K): CA 58.993 58.993 58.924 0.069 RESID 229 (K): CB 32.762 32.762 32.051 0.711 RESID 229 (K): H 7.961 7.961 8.451 -0.490 RESID 230 (W): N 120.011 120.011 122.511 -2.500 RESID 230 (W): HA 4.077 4.077 4.297 -0.220 RESID 230 (W): CA 61.572 61.572 61.723 -0.151 RESID 230 (W): CB 30.023 30.023 29.570 0.453 RESID 230 (W): H 8.362 8.362 8.305 0.057 RESID 231 (H): N 114.262 114.262 118.323 -4.061 RESID 231 (H): HA 4.206 4.206 4.261 -0.055 RESID 231 (H): CA 59.038 59.038 59.839 -0.801 RESID 231 (H): CB 28.578 28.578 30.491 -1.913 RESID 231 (H): H 8.338 8.338 8.380 -0.042 RESID 232 (L): N 119.648 119.648 120.293 -0.645 RESID 232 (L): HA 4.089 4.089 4.094 -0.005 RESID 232 (L): CA 57.295 57.295 57.749 -0.454 RESID 232 (L): CB 42.318 42.318 42.747 -0.429 RESID 232 (L): H 7.876 7.876 8.191 -0.315 RESID 233 (I): N 118.927 118.927 114.858 4.069 RESID 233 (I): HA 3.777 3.777 3.948 -0.171 RESID 233 (I): CA 63.255 63.255 60.690 2.565 RESID 233 (I): CB 38.340 38.340 36.173 2.167 RESID 233 (I): H 7.891 7.891 7.791 0.100 RESID 234 (K): N 120.681 120.681 120.321 0.360 RESID 234 (K): HA 3.864 3.864 3.505 0.359 RESID 234 (K): CA 57.053 57.053 56.524 0.529 RESID 234 (K): CB 31.715 31.715 32.929 -1.214 RESID 234 (K): H 7.856 7.856 7.179 0.677 RESID 235 (Q): N 117.217 117.217 121.478 -4.261 RESID 235 (Q): HA 4.134 4.134 3.884 0.250 RESID 235 (Q): CA 56.436 56.436 57.275 -0.839 RESID 235 (Q): CB 29.204 29.204 27.553 1.651 RESID 235 (Q): H 7.783 7.783 8.654 -0.871 RESID 236 (H): N 116.811 116.811 115.761 1.050 RESID 236 (H): HA 4.667 4.667 3.969 0.698 RESID 236 (H): CA 54.740 54.740 58.901 -4.161 RESID 236 (H): CB 28.918 28.918 28.740 0.178 RESID 236 (H): H 8.036 8.036 8.412 -0.376 RESID 237 (T): N 114.129 114.129 115.819 -1.690 RESID 237 (T): HA 4.285 4.285 3.975 0.310 RESID 237 (T): CA 61.844 61.844 63.215 -1.371 RESID 237 (T): CB 69.923 69.923 68.993 0.930 RESID 237 (T): H 7.886 7.886 8.084 -0.198 RESID 238 (A): N 127.265 127.265 127.925 -0.660 RESID 238 (A): HA 4.549 4.549 4.638 -0.089 RESID 238 (A): CA 50.498 50.498 50.165 0.333 RESID 238 (A): CB 18.350 18.350 19.005 -0.655 RESID 238 (A): H 8.184 8.184 8.266 -0.082 RESID 239 (P): HA 4.416 4.416 4.644 -0.228 RESID 239 (P): CA 62.839 62.839 62.792 0.047 RESID 239 (P): CB 32.161 32.161 32.533 -0.372 RESID 240 (V): N 119.468 119.468 123.865 -4.397 RESID 240 (V): HA 4.080 4.080 4.348 -0.268 RESID 240 (V): CA 61.947 61.947 61.422 0.525 RESID 240 (V): CB 33.040 33.040 33.252 -0.212 RESID 240 (V): H 8.119 8.119 8.257 -0.138 RESID 241 (S): N 120.250 120.250 118.813 1.437 RESID 241 (S): HA 4.724 4.724 4.908 -0.184 RESID 241 (S): CA 56.209 56.209 56.773 -0.564 RESID 241 (S): CB 63.263 63.263 63.954 -0.691 RESID 241 (S): H 8.326 8.326 8.251 0.075 RESID 242 (P): HA 4.387 4.387 4.584 -0.197 RESID 242 (P): CA 63.127 63.127 63.058 0.069 RESID 242 (P): CB 32.107 32.107 32.649 -0.542 RESID 243 (H): N 117.518 117.518 117.693 -0.175 RESID 243 (H): HA 4.689 4.689 4.630 0.059 RESID 243 (H): CA 54.072 54.072 56.104 -2.032 RESID 243 (H): CB 29.471 29.471 31.482 -2.011 RESID 243 (H): H 8.297 8.297 8.765 -0.468 N HA C CA CB H RESID 177 (L): 0.379 0.247 ----- -0.864 -0.257 0.074 RESID 178 (R): -0.988 -0.299 ----- 1.278 -0.182 -0.038 RESID 179 (Q): -2.642 0.112 ----- -0.271 0.044 -0.378 RESID 180 (R): 2.691 -0.324 ----- 0.947 -0.459 -0.073 RESID 181 (L): 4.738 -0.179 ----- 1.115 -0.086 0.750 RESID 182 (Q): -0.077 0.281 ----- -0.727 1.769 -0.397 RESID 183 (D): 1.824 0.093 ----- -1.465 -0.553 -0.288 RESID 184 (T): 0.506 -0.142 ----- -0.215 0.395 0.214 RESID 185 (V): 3.648 0.284 ----- -0.824 2.759 -0.197 RESID 186 (G): 3.838 ----- ----- 0.821 ----- 0.484 RESID 187 (L): -3.750 -0.206 ----- 0.513 2.092 -0.281 RESID 188 (C): -1.693 -0.147 ----- 0.704 -0.115 0.079 RESID 189 (F): 5.493 -0.081 ----- -2.339 5.999 0.240 RESID 190 (P): ----- -0.166 ----- 0.323 2.134 ----- RESID 191 (M): -1.645 -0.184 ----- -0.935 -0.595 0.009 RESID 192 (R): -0.718 -0.475 ----- 0.828 -0.757 -0.215 RESID 193 (T): -0.611 -0.130 ----- 0.283 0.181 0.121 RESID 194 (Y): -1.828 -0.252 ----- 0.800 0.617 -0.163 RESID 195 (S): -0.156 0.093 ----- -2.250 0.385 0.208 RESID 196 (K): 2.935 -0.288 ----- -0.105 -0.362 0.568 RESID 197 (Q): -2.758 0.290 ----- -1.188 2.240 -0.923 RESID 198 (S): 10.845 0.314 ----- -1.506 2.430 -0.075 RESID 199 (K): 4.108 -0.132 ----- 0.431 -2.736 0.192 RESID 200 (P): ----- -0.298 ----- 0.013 1.623 ----- RESID 201 (L): -1.884 -0.224 ----- -0.656 -0.015 -0.010 RESID 202 (F): -2.839 -0.301 ----- 0.469 -1.167 0.129 RESID 203 (S): -0.627 -0.065 ----- -0.022 -0.077 -0.413 RESID 204 (N): -0.700 -0.329 ----- -0.018 -1.482 0.216 RESID 205 (K): -0.533 -0.297 ----- 0.333 -1.193 -0.552 RESID 206 (R): -1.281 -0.432 ----- 0.699 -1.613 -0.218 RESID 207 (K): 2.358 -0.198 ----- -0.213 0.494 -0.346 RESID 208 (I): -0.187 -0.327 ----- 1.139 -0.170 0.483 RESID 209 (H): -0.788 0.062 ----- -1.338 -1.626 0.088 RESID 210 (L): -2.531 0.002 ----- 0.092 0.138 -0.030 RESID 211 (S): 2.798 -0.383 ----- 2.478 -1.234 0.379 RESID 212 (E): -1.316 -0.162 ----- 1.159 -1.283 0.367 RESID 213 (L): 1.718 0.139 ----- 1.224 0.459 -0.678 RESID 214 (M): -2.172 0.017 ----- -1.099 0.848 -0.252 RESID 215 (L): 0.374 -0.573 ----- 0.377 -0.105 -0.715 RESID 216 (E): -0.626 -0.120 ----- 0.115 0.043 -0.407 RESID 217 (K): -1.344 -0.092 ----- -0.645 -0.052 -0.373 RESID 218 (C): 2.166 -2.281 ----- -0.205 2.193 -0.213 RESID 219 (P): ----- 0.686 ----- 1.221 0.186 ----- RESID 220 (F): 0.883 0.448 ----- -1.926 1.855 -1.235 RESID 221 (P): ----- -0.066 ----- 0.505 0.085 ----- RESID 222 (A): 4.185 -0.146 ----- 0.958 0.826 0.228 RESID 223 (G): -0.016 ----- ----- -0.244 ----- 0.414 RESID 224 (S): -0.307 -0.276 ----- 0.937 1.327 0.195 RESID 225 (D): -1.852 -0.284 ----- 1.190 -0.582 0.105 RESID 226 (L): -1.830 -0.054 ----- 0.194 -0.516 0.663 RESID 227 (A): -0.241 -0.203 ----- 0.279 0.582 -0.297 RESID 228 (Q): -0.120 0.160 ----- -0.307 -0.254 0.219 RESID 229 (K): -0.700 -0.108 ----- 0.069 0.711 -0.490 RESID 230 (W): -2.500 -0.220 ----- -0.151 0.453 0.057 RESID 231 (H): -4.061 -0.055 ----- -0.801 -1.913 -0.042 RESID 232 (L): -0.645 -0.005 ----- -0.454 -0.429 -0.315 RESID 233 (I): 4.069 -0.171 ----- 2.565 2.167 0.100 RESID 234 (K): 0.360 0.359 ----- 0.529 -1.214 0.677 RESID 235 (Q): -4.261 0.250 ----- -0.839 1.651 -0.871 RESID 236 (H): 1.050 0.698 ----- -4.161 0.178 -0.376 RESID 237 (T): -1.690 0.310 ----- -1.371 0.930 -0.198 RESID 238 (A): -0.660 -0.089 ----- 0.333 -0.655 -0.082 RESID 239 (P): ----- -0.228 ----- 0.047 -0.372 ----- RESID 240 (V): -4.397 -0.268 ----- 0.525 -0.212 -0.138 RESID 241 (S): 1.437 -0.184 ----- -0.564 -0.691 0.075 RESID 242 (P): ----- -0.197 ----- 0.069 -0.542 ----- RESID 243 (H): -0.175 0.059 ----- -2.032 -2.011 -0.468 DATA CS_STAT_INFO N RMS: 2.671 ppm Count: 61 Average Difference: -0.086 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 70 Average Difference: 0.097 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 68 Average Difference: 0.072 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 66 Average Difference: -0.192 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 61 Average Difference: 0.072 +/- 0.397 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.315 0.190 RESID 176 (S): CA 57.901 57.901 58.301 -0.400 RESID 176 (S): CB 63.955 63.955 63.591 0.364 RESID 177 (L): N 124.292 124.292 121.886 2.406 RESID 177 (L): HA 4.291 4.291 4.497 -0.206 RESID 177 (L): CA 55.620 55.620 55.176 0.444 RESID 177 (L): CB 42.389 42.389 44.053 -1.664 RESID 177 (L): H 8.509 8.509 8.146 0.363 RESID 178 (R): N 120.240 120.240 118.767 1.473 RESID 178 (R): HA 4.219 4.219 4.433 -0.214 RESID 178 (R): CA 56.755 56.755 55.724 1.030 RESID 178 (R): CB 30.701 30.701 30.704 -0.003 RESID 178 (R): H 8.245 8.245 8.566 -0.321 RESID 179 (Q): N 120.577 120.577 119.769 0.808 RESID 179 (Q): HA 4.290 4.290 4.344 -0.054 RESID 179 (Q): CA 56.618 56.618 56.288 0.330 RESID 179 (Q): CB 29.428 29.428 29.049 0.379 RESID 179 (Q): H 8.194 8.194 8.046 0.148 RESID 180 (R): N 121.596 121.596 120.177 1.419 RESID 180 (R): HA 4.242 4.242 4.467 -0.225 RESID 180 (R): CA 56.372 56.372 56.635 -0.263 RESID 180 (R): CB 30.830 30.830 30.663 0.167 RESID 180 (R): H 8.347 8.347 9.004 -0.657 RESID 181 (L): N 122.669 122.669 117.268 5.401 RESID 181 (L): HA 4.246 4.246 4.748 -0.502 RESID 181 (L): CA 55.758 55.758 53.800 1.958 RESID 181 (L): CB 42.261 42.261 43.457 -1.196 RESID 181 (L): H 8.272 8.272 7.471 0.801 RESID 182 (Q): N 119.205 119.205 119.184 0.021 RESID 182 (Q): HA 4.242 4.242 4.110 0.132 RESID 182 (Q): CA 56.452 56.452 56.922 -0.470 RESID 182 (Q): CB 29.838 29.838 28.736 1.102 RESID 182 (Q): H 8.279 8.279 8.661 -0.382 RESID 183 (D): N 120.061 120.061 116.529 3.532 RESID 183 (D): HA 4.621 4.621 4.388 0.233 RESID 183 (D): CA 54.458 54.458 56.194 -1.736 RESID 183 (D): CB 40.744 40.744 40.025 0.719 RESID 183 (D): H 8.182 8.182 8.739 -0.557 RESID 184 (T): N 112.892 112.892 113.199 -0.307 RESID 184 (T): HA 4.288 4.288 4.451 -0.163 RESID 184 (T): CA 61.912 61.912 61.283 0.629 RESID 184 (T): CB 69.739 69.739 69.505 0.234 RESID 184 (T): H 7.980 7.980 7.914 0.066 RESID 185 (V): N 121.435 121.435 120.933 0.502 RESID 185 (V): HA 4.041 4.041 3.850 0.191 RESID 185 (V): CA 62.890 62.890 64.028 -1.138 RESID 185 (V): CB 32.642 32.642 31.801 0.841 RESID 185 (V): H 7.980 7.980 7.997 -0.017 RESID 186 (G): N 110.923 110.923 108.375 2.548 RESID 186 (G): CA 45.424 45.424 45.569 -0.145 RESID 186 (G): H 8.326 8.326 7.872 0.454 RESID 187 (L): N 120.586 120.586 118.836 1.750 RESID 187 (L): HA 4.261 4.261 4.023 0.238 RESID 187 (L): CA 55.351 55.351 55.951 -0.600 RESID 187 (L): CB 42.624 42.624 41.691 0.933 RESID 187 (L): H 7.899 7.899 7.899 -0.000 RESID 188 (C): N 118.574 118.574 120.160 -1.586 RESID 188 (C): HA 4.374 4.374 4.630 -0.256 RESID 188 (C): CA 57.984 57.984 58.955 -0.971 RESID 188 (C): CB 28.232 28.232 27.532 0.700 RESID 188 (C): H 8.089 8.089 8.339 -0.250 RESID 189 (F): N 122.189 122.189 119.680 2.509 RESID 189 (F): HA 4.241 4.241 4.277 -0.036 RESID 189 (F): CA 55.932 55.932 58.754 -2.822 RESID 189 (F): CB 43.424 43.424 38.304 5.120 RESID 189 (F): H 8.158 8.158 7.953 0.205 RESID 190 (P): HA 4.386 4.386 4.500 -0.114 RESID 190 (P): CA 63.412 63.412 63.166 0.246 RESID 190 (P): CB 32.117 32.117 30.566 1.551 RESID 191 (M): N 119.453 119.453 121.960 -2.507 RESID 191 (M): HA 4.406 4.406 4.700 -0.294 RESID 191 (M): CA 55.650 55.650 56.350 -0.700 RESID 191 (M): CB 32.680 32.680 34.358 -1.678 RESID 191 (M): H 8.289 8.289 7.879 0.410 RESID 192 (R): N 121.389 121.389 124.471 -3.082 RESID 192 (R): HA 4.261 4.261 4.807 -0.546 RESID 192 (R): CA 56.353 56.353 56.179 0.174 RESID 192 (R): CB 30.961 30.961 31.288 -0.327 RESID 192 (R): H 8.240 8.240 8.432 -0.192 RESID 193 (T): N 114.176 114.176 113.035 1.141 RESID 193 (T): HA 4.256 4.256 4.591 -0.335 RESID 193 (T): CA 61.472 61.472 62.032 -0.560 RESID 193 (T): CB 69.863 69.863 69.654 0.209 RESID 193 (T): H 7.986 7.986 8.178 -0.192 RESID 194 (Y): N 121.471 121.471 124.960 -3.489 RESID 194 (Y): HA 4.571 4.571 4.722 -0.151 RESID 194 (Y): CA 57.694 57.694 57.745 -0.051 RESID 194 (Y): CB 39.137 39.137 39.397 -0.260 RESID 194 (Y): H 8.156 8.156 8.346 -0.190 RESID 195 (S): N 116.763 116.763 117.363 -0.600 RESID 195 (S): HA 4.370 4.370 4.479 -0.109 RESID 195 (S): CA 58.098 58.098 59.742 -1.643 RESID 195 (S): CB 63.873 63.873 63.568 0.305 RESID 195 (S): H 8.122 8.122 8.371 -0.249 RESID 196 (K): N 122.606 122.606 119.784 2.822 RESID 196 (K): HA 4.240 4.240 4.527 -0.287 RESID 196 (K): CA 56.804 56.804 55.689 1.115 RESID 196 (K): CB 33.055 33.055 32.203 0.852 RESID 196 (K): H 8.271 8.271 7.563 0.708 RESID 197 (Q): N 120.211 120.211 119.326 0.885 RESID 197 (Q): HA 4.315 4.315 3.657 0.658 RESID 197 (Q): CA 55.905 55.905 56.670 -0.765 RESID 197 (Q): CB 29.625 29.625 26.959 2.666 RESID 197 (Q): H 8.242 8.242 8.770 -0.528 RESID 198 (S): N 116.874 116.874 109.520 7.354 RESID 198 (S): HA 4.378 4.378 4.043 0.335 RESID 198 (S): CA 58.228 58.228 59.190 -0.962 RESID 198 (S): CB 63.859 63.859 62.424 1.435 RESID 198 (S): H 8.231 8.231 7.924 0.307 RESID 199 (K): N 123.213 123.213 117.320 5.893 RESID 199 (K): HA 4.555 4.555 4.727 -0.172 RESID 199 (K): CA 54.311 54.311 54.375 -0.064 RESID 199 (K): CB 32.707 32.707 32.868 -0.161 RESID 199 (K): H 8.165 8.165 7.811 0.354 RESID 200 (P): HA 4.302 4.302 4.458 -0.156 RESID 200 (P): CA 62.922 62.922 62.559 0.363 RESID 200 (P): CB 32.036 32.036 32.638 -0.602 RESID 201 (L): N 121.543 121.543 121.601 -0.058 RESID 201 (L): HA 4.194 4.194 4.723 -0.529 RESID 201 (L): CA 55.166 55.166 54.696 0.470 RESID 201 (L): CB 42.593 42.593 43.150 -0.557 RESID 201 (L): H 8.155 8.155 8.067 0.088 RESID 202 (F): N 119.250 119.250 122.022 -2.772 RESID 202 (F): HA 4.618 4.618 4.945 -0.327 RESID 202 (F): CA 57.263 57.263 57.177 0.086 RESID 202 (F): CB 39.654 39.654 40.002 -0.348 RESID 202 (F): H 8.067 8.067 8.247 -0.180 RESID 203 (S): N 116.041 116.041 117.465 -1.424 RESID 203 (S): HA 4.373 4.373 4.292 0.081 RESID 203 (S): CA 58.103 58.103 57.893 0.210 RESID 203 (S): CB 63.765 63.765 63.369 0.396 RESID 203 (S): H 8.124 8.124 8.740 -0.616 RESID 204 (N): N 120.480 120.480 121.247 -0.767 RESID 204 (N): HA 4.628 4.628 4.878 -0.251 RESID 204 (N): CA 53.271 53.271 53.529 -0.258 RESID 204 (N): CB 38.788 38.788 38.547 0.241 RESID 204 (N): H 8.367 8.367 8.455 -0.088 RESID 205 (K): N 120.331 120.331 120.828 -0.497 RESID 205 (K): HA 4.222 4.222 4.496 -0.274 RESID 205 (K): CA 56.682 56.682 56.500 0.182 RESID 205 (K): CB 32.864 32.864 33.358 -0.494 RESID 205 (K): H 8.124 8.124 8.677 -0.553 RESID 206 (R): N 120.922 120.922 120.365 0.557 RESID 206 (R): HA 4.214 4.214 4.557 -0.343 RESID 206 (R): CA 56.345 56.345 55.596 0.749 RESID 206 (R): CB 30.697 30.697 32.239 -1.542 RESID 206 (R): H 8.045 8.045 8.047 -0.002 RESID 207 (K): N 122.214 122.214 119.583 2.631 RESID 207 (K): HA 4.235 4.235 4.598 -0.363 RESID 207 (K): CA 56.151 56.151 56.520 -0.369 RESID 207 (K): CB 33.174 33.174 33.234 -0.060 RESID 207 (K): H 8.190 8.190 8.181 0.009 RESID 208 (I): N 121.192 121.192 119.393 1.799 RESID 208 (I): HA 4.043 4.043 4.312 -0.269 RESID 208 (I): CA 61.215 61.215 60.117 1.098 RESID 208 (I): CB 38.635 38.635 40.239 -1.605 RESID 208 (I): H 8.108 8.108 7.536 0.572 RESID 209 (H): N 123.241 123.241 124.002 -0.761 RESID 209 (H): HA 4.758 4.758 4.670 0.088 RESID 209 (H): CA 55.061 55.061 56.510 -1.449 RESID 209 (H): CB 29.235 29.235 31.170 -1.935 RESID 209 (H): H 8.777 8.777 8.626 0.151 RESID 210 (L): N 124.314 124.314 124.333 -0.019 RESID 210 (L): HA 4.173 4.173 4.333 -0.160 RESID 210 (L): CA 57.105 57.105 55.906 1.199 RESID 210 (L): CB 41.970 41.970 42.322 -0.352 RESID 210 (L): H 8.632 8.632 8.592 0.040 RESID 211 (S): N 113.580 113.580 112.831 0.749 RESID 211 (S): HA 4.218 4.218 4.718 -0.500 RESID 211 (S): CA 59.648 59.648 57.505 2.143 RESID 211 (S): CB 62.789 62.789 63.218 -0.429 RESID 211 (S): H 8.449 8.449 8.228 0.221 RESID 212 (E): N 120.551 120.551 122.433 -1.882 RESID 212 (E): HA 4.209 4.209 4.060 0.149 RESID 212 (E): CA 57.535 57.535 57.452 0.083 RESID 212 (E): CB 29.760 29.760 29.742 0.017 RESID 212 (E): H 7.916 7.916 8.596 -0.680 RESID 213 (L): N 120.474 120.474 117.325 3.149 RESID 213 (L): HA 4.188 4.188 4.016 0.172 RESID 213 (L): CA 56.455 56.455 55.984 0.471 RESID 213 (L): CB 42.284 42.284 41.692 0.592 RESID 213 (L): H 7.918 7.918 7.947 -0.029 RESID 214 (M): N 116.728 116.728 116.476 0.252 RESID 214 (M): HA 4.373 4.373 4.766 -0.393 RESID 214 (M): CA 55.583 55.583 55.022 0.561 RESID 214 (M): CB 32.313 32.313 32.855 -0.542 RESID 214 (M): H 7.804 7.804 8.083 -0.279 RESID 215 (L): N 120.281 120.281 120.929 -0.648 RESID 215 (L): HA 4.305 4.305 4.430 -0.125 RESID 215 (L): CA 55.333 55.333 56.977 -1.644 RESID 215 (L): CB 42.834 42.834 41.660 1.174 RESID 215 (L): H 7.506 7.506 8.530 -1.024 RESID 216 (E): N 118.711 118.711 117.167 1.544 RESID 216 (E): HA 4.291 4.291 4.280 0.011 RESID 216 (E): CA 56.896 56.896 56.053 0.843 RESID 216 (E): CB 29.952 29.952 28.861 1.091 RESID 216 (E): H 8.204 8.204 8.181 0.023 RESID 217 (K): N 119.136 119.136 119.306 -0.170 RESID 217 (K): HA 4.334 4.334 4.191 0.143 RESID 217 (K): CA 54.685 54.685 56.531 -1.846 RESID 217 (K): CB 33.689 33.689 33.283 0.406 RESID 217 (K): H 7.816 7.816 7.725 0.091 RESID 218 (C): N 124.106 124.106 122.212 1.894 RESID 218 (C): HA 2.313 2.313 4.584 -2.271 RESID 218 (C): CA 55.720 55.720 56.065 -0.345 RESID 218 (C): CB 27.989 27.989 27.282 0.707 RESID 218 (C): H 8.269 8.269 8.513 -0.244 RESID 219 (P): HA 4.191 4.191 3.909 0.282 RESID 219 (P): CA 62.954 62.954 61.874 1.080 RESID 219 (P): CB 31.379 31.379 31.219 0.160 RESID 220 (F): N 119.568 119.568 118.400 1.168 RESID 220 (F): HA 4.930 4.930 4.688 0.242 RESID 220 (F): CA 54.738 54.738 55.303 -0.565 RESID 220 (F): CB 39.808 39.808 38.553 1.256 RESID 220 (F): H 6.963 6.963 8.002 -1.039 RESID 221 (P): HA 4.290 4.290 4.434 -0.144 RESID 221 (P): CA 62.727 62.727 62.878 -0.151 RESID 221 (P): CB 32.251 32.251 31.821 0.430 RESID 222 (A): N 127.256 127.256 126.281 0.975 RESID 222 (A): HA 4.047 4.047 4.131 -0.084 RESID 222 (A): CA 53.784 53.784 53.830 -0.046 RESID 222 (A): CB 18.266 18.266 19.099 -0.833 RESID 222 (A): H 8.718 8.718 8.361 0.357 RESID 223 (G): N 109.449 109.449 110.209 -0.760 RESID 223 (G): CA 45.368 45.368 44.890 0.478 RESID 223 (G): H 8.825 8.825 8.563 0.262 RESID 224 (S): N 114.200 114.200 118.071 -3.871 RESID 224 (S): HA 4.444 4.444 4.523 -0.079 RESID 224 (S): CA 58.172 58.172 58.480 -0.308 RESID 224 (S): CB 65.665 65.665 65.189 0.477 RESID 224 (S): H 7.865 7.865 7.726 0.139 RESID 225 (D): N 122.800 122.800 124.953 -2.153 RESID 225 (D): HA 4.349 4.349 4.402 -0.053 RESID 225 (D): CA 57.200 57.200 56.939 0.261 RESID 225 (D): CB 40.259 40.259 40.826 -0.567 RESID 225 (D): H 8.904 8.904 8.942 -0.038 RESID 226 (L): N 117.962 117.962 118.761 -0.799 RESID 226 (L): HA 3.751 3.751 3.924 -0.173 RESID 226 (L): CA 57.402 57.402 57.476 -0.074 RESID 226 (L): CB 40.438 40.438 41.167 -0.729 RESID 226 (L): H 8.011 8.011 7.968 0.043 RESID 227 (A): N 120.417 120.417 120.355 0.062 RESID 227 (A): HA 4.056 4.056 4.317 -0.261 RESID 227 (A): CA 55.382 55.382 54.900 0.482 RESID 227 (A): CB 19.009 19.009 18.378 0.631 RESID 227 (A): H 7.669 7.669 7.737 -0.068 RESID 228 (Q): N 118.234 118.234 119.957 -1.723 RESID 228 (Q): HA 4.228 4.228 4.039 0.189 RESID 228 (Q): CA 58.890 58.890 59.311 -0.421 RESID 228 (Q): CB 28.414 28.414 28.746 -0.332 RESID 228 (Q): H 7.995 7.995 8.198 -0.203 RESID 229 (K): N 118.957 118.957 119.673 -0.716 RESID 229 (K): HA 4.017 4.017 4.117 -0.100 RESID 229 (K): CA 58.993 58.993 59.478 -0.485 RESID 229 (K): CB 32.762 32.762 32.061 0.701 RESID 229 (K): H 7.961 7.961 8.428 -0.467 RESID 230 (W): N 120.011 120.011 123.082 -3.071 RESID 230 (W): HA 4.077 4.077 4.375 -0.298 RESID 230 (W): CA 61.572 61.572 61.935 -0.364 RESID 230 (W): CB 30.023 30.023 29.297 0.726 RESID 230 (W): H 8.362 8.362 8.170 0.192 RESID 231 (H): N 114.262 114.262 116.579 -2.317 RESID 231 (H): HA 4.206 4.206 4.186 0.020 RESID 231 (H): CA 59.038 59.038 60.194 -1.156 RESID 231 (H): CB 28.578 28.578 29.694 -1.116 RESID 231 (H): H 8.338 8.338 8.397 -0.059 RESID 232 (L): N 119.648 119.648 120.002 -0.354 RESID 232 (L): HA 4.089 4.089 4.008 0.081 RESID 232 (L): CA 57.295 57.295 58.199 -0.904 RESID 232 (L): CB 42.318 42.318 42.326 -0.008 RESID 232 (L): H 7.876 7.876 7.716 0.160 RESID 233 (I): N 118.927 118.927 116.598 2.329 RESID 233 (I): HA 3.777 3.777 3.737 0.040 RESID 233 (I): CA 63.255 63.255 62.039 1.216 RESID 233 (I): CB 38.340 38.340 38.471 -0.131 RESID 233 (I): H 7.891 7.891 7.366 0.525 RESID 234 (K): N 120.681 120.681 118.609 2.072 RESID 234 (K): HA 3.864 3.864 2.730 1.134 RESID 234 (K): CA 57.053 57.053 56.914 0.139 RESID 234 (K): CB 31.715 31.715 31.988 -0.274 RESID 234 (K): H 7.856 7.856 7.767 0.089 RESID 235 (Q): N 117.217 117.217 112.302 4.915 RESID 235 (Q): HA 4.134 4.134 3.959 0.175 RESID 235 (Q): CA 56.436 56.436 57.615 -1.179 RESID 235 (Q): CB 29.204 29.204 26.893 2.311 RESID 235 (Q): H 7.783 7.783 8.252 -0.469 RESID 236 (H): N 116.811 116.811 116.036 0.775 RESID 236 (H): HA 4.667 4.667 4.998 -0.331 RESID 236 (H): CA 54.740 54.740 55.665 -0.925 RESID 236 (H): CB 28.918 28.918 31.479 -2.561 RESID 236 (H): H 8.036 8.036 8.130 -0.094 RESID 237 (T): N 114.129 114.129 112.975 1.154 RESID 237 (T): HA 4.285 4.285 4.720 -0.435 RESID 237 (T): CA 61.844 61.844 61.369 0.475 RESID 237 (T): CB 69.923 69.923 69.980 -0.057 RESID 237 (T): H 7.886 7.886 8.238 -0.352 RESID 238 (A): N 127.265 127.265 124.957 2.308 RESID 238 (A): HA 4.549 4.549 5.181 -0.632 RESID 238 (A): CA 50.498 50.498 50.259 0.239 RESID 238 (A): CB 18.350 18.350 19.562 -1.212 RESID 238 (A): H 8.184 8.184 8.602 -0.418 RESID 239 (P): HA 4.416 4.416 4.659 -0.243 RESID 239 (P): CA 62.839 62.839 63.001 -0.162 RESID 239 (P): CB 32.161 32.161 32.766 -0.605 RESID 240 (V): N 119.468 119.468 115.422 4.046 RESID 240 (V): HA 4.080 4.080 4.368 -0.288 RESID 240 (V): CA 61.947 61.947 61.684 0.263 RESID 240 (V): CB 33.040 33.040 32.094 0.946 RESID 240 (V): H 8.119 8.119 8.368 -0.249 RESID 241 (S): N 120.250 120.250 116.300 3.950 RESID 241 (S): HA 4.724 4.724 4.809 -0.085 RESID 241 (S): CA 56.209 56.209 55.432 0.777 RESID 241 (S): CB 63.263 63.263 63.439 -0.176 RESID 241 (S): H 8.326 8.326 7.752 0.574 RESID 242 (P): HA 4.387 4.387 4.439 -0.052 RESID 242 (P): CA 63.127 63.127 62.942 0.185 RESID 242 (P): CB 32.107 32.107 32.307 -0.201 RESID 243 (H): N 117.518 117.518 118.101 -0.583 RESID 243 (H): HA 4.689 4.689 4.283 0.406 RESID 243 (H): CA 54.072 54.072 56.408 -2.336 RESID 243 (H): CB 29.471 29.471 28.975 0.496 RESID 243 (H): H 8.297 8.297 8.822 -0.525 N HA C CA CB H RESID 177 (L): 2.406 -0.206 ----- 0.444 -1.664 0.363 RESID 178 (R): 1.473 -0.214 ----- 1.030 -0.003 -0.321 RESID 179 (Q): 0.808 -0.054 ----- 0.330 0.379 0.148 RESID 180 (R): 1.419 -0.225 ----- -0.263 0.167 -0.657 RESID 181 (L): 5.401 -0.502 ----- 1.958 -1.196 0.801 RESID 182 (Q): 0.021 0.132 ----- -0.470 1.102 -0.382 RESID 183 (D): 3.532 0.233 ----- -1.736 0.719 -0.557 RESID 184 (T): -0.307 -0.163 ----- 0.629 0.234 0.066 RESID 185 (V): 0.502 0.191 ----- -1.138 0.841 -0.017 RESID 186 (G): 2.548 ----- ----- -0.145 ----- 0.454 RESID 187 (L): 1.750 0.238 ----- -0.600 0.933 -0.000 RESID 188 (C): -1.586 -0.256 ----- -0.971 0.700 -0.250 RESID 189 (F): 2.509 -0.036 ----- -2.822 5.120 0.205 RESID 190 (P): ----- -0.114 ----- 0.246 1.551 ----- RESID 191 (M): -2.507 -0.294 ----- -0.700 -1.678 0.410 RESID 192 (R): -3.082 -0.546 ----- 0.174 -0.327 -0.192 RESID 193 (T): 1.141 -0.335 ----- -0.560 0.209 -0.192 RESID 194 (Y): -3.489 -0.151 ----- -0.051 -0.260 -0.190 RESID 195 (S): -0.600 -0.109 ----- -1.643 0.305 -0.249 RESID 196 (K): 2.822 -0.287 ----- 1.115 0.852 0.708 RESID 197 (Q): 0.885 0.658 ----- -0.765 2.666 -0.528 RESID 198 (S): 7.354 0.335 ----- -0.962 1.435 0.307 RESID 199 (K): 5.893 -0.172 ----- -0.064 -0.161 0.354 RESID 200 (P): ----- -0.156 ----- 0.363 -0.602 ----- RESID 201 (L): -0.058 -0.529 ----- 0.470 -0.557 0.088 RESID 202 (F): -2.772 -0.327 ----- 0.086 -0.348 -0.180 RESID 203 (S): -1.424 0.081 ----- 0.210 0.396 -0.616 RESID 204 (N): -0.767 -0.251 ----- -0.258 0.241 -0.088 RESID 205 (K): -0.497 -0.274 ----- 0.182 -0.494 -0.553 RESID 206 (R): 0.557 -0.343 ----- 0.749 -1.542 -0.002 RESID 207 (K): 2.631 -0.363 ----- -0.369 -0.060 0.009 RESID 208 (I): 1.799 -0.269 ----- 1.098 -1.605 0.572 RESID 209 (H): -0.761 0.088 ----- -1.449 -1.935 0.151 RESID 210 (L): -0.019 -0.160 ----- 1.199 -0.352 0.040 RESID 211 (S): 0.749 -0.500 ----- 2.143 -0.429 0.221 RESID 212 (E): -1.882 0.149 ----- 0.083 0.017 -0.680 RESID 213 (L): 3.149 0.172 ----- 0.471 0.592 -0.029 RESID 214 (M): 0.252 -0.393 ----- 0.561 -0.542 -0.279 RESID 215 (L): -0.648 -0.125 ----- -1.644 1.174 -1.024 RESID 216 (E): 1.544 0.011 ----- 0.843 1.091 0.023 RESID 217 (K): -0.170 0.143 ----- -1.846 0.406 0.091 RESID 218 (C): 1.894 -2.271 ----- -0.345 0.707 -0.244 RESID 219 (P): ----- 0.282 ----- 1.080 0.160 ----- RESID 220 (F): 1.168 0.242 ----- -0.565 1.256 -1.039 RESID 221 (P): ----- -0.144 ----- -0.151 0.430 ----- RESID 222 (A): 0.975 -0.084 ----- -0.046 -0.833 0.357 RESID 223 (G): -0.760 ----- ----- 0.478 ----- 0.262 RESID 224 (S): -3.871 -0.079 ----- -0.308 0.477 0.139 RESID 225 (D): -2.153 -0.053 ----- 0.261 -0.567 -0.038 RESID 226 (L): -0.799 -0.173 ----- -0.074 -0.729 0.043 RESID 227 (A): 0.062 -0.261 ----- 0.482 0.631 -0.068 RESID 228 (Q): -1.723 0.189 ----- -0.421 -0.332 -0.203 RESID 229 (K): -0.716 -0.100 ----- -0.485 0.701 -0.467 RESID 230 (W): -3.071 -0.298 ----- -0.364 0.726 0.192 RESID 231 (H): -2.317 0.020 ----- -1.156 -1.116 -0.059 RESID 232 (L): -0.354 0.081 ----- -0.904 -0.008 0.160 RESID 233 (I): 2.329 0.040 ----- 1.216 -0.131 0.525 RESID 234 (K): 2.072 1.134 ----- 0.139 -0.274 0.089 RESID 235 (Q): 4.915 0.175 ----- -1.179 2.311 -0.469 RESID 236 (H): 0.775 -0.331 ----- -0.925 -2.561 -0.094 RESID 237 (T): 1.154 -0.435 ----- 0.475 -0.057 -0.352 RESID 238 (A): 2.308 -0.632 ----- 0.239 -1.212 -0.418 RESID 239 (P): ----- -0.243 ----- -0.162 -0.605 ----- RESID 240 (V): 4.046 -0.288 ----- 0.263 0.946 -0.249 RESID 241 (S): 3.950 -0.085 ----- 0.777 -0.176 0.574 RESID 242 (P): ----- -0.052 ----- 0.185 -0.201 ----- RESID 243 (H): -0.583 0.406 ----- -2.336 0.496 -0.525 DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 61 Average Difference: -0.654 +/- 2.342 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 70 Average Difference: 0.095 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 68 Average Difference: 0.122 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 66 Average Difference: -0.118 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 61 Average Difference: 0.063 +/- 0.389 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 5.215 -0.710 RESID 176 (S): CA 57.901 57.901 57.550 0.351 RESID 176 (S): CB 63.955 63.955 65.092 -1.137 RESID 177 (L): N 124.292 124.292 119.564 4.728 RESID 177 (L): HA 4.291 4.291 4.844 -0.553 RESID 177 (L): CA 55.620 55.620 55.097 0.523 RESID 177 (L): CB 42.389 42.389 44.184 -1.794 RESID 177 (L): H 8.509 8.509 8.090 0.419 RESID 178 (R): N 120.240 120.240 120.344 -0.104 RESID 178 (R): HA 4.219 4.219 4.481 -0.262 RESID 178 (R): CA 56.755 56.755 55.642 1.113 RESID 178 (R): CB 30.701 30.701 30.901 -0.200 RESID 178 (R): H 8.245 8.245 8.640 -0.395 RESID 179 (Q): N 120.577 120.577 121.023 -0.446 RESID 179 (Q): HA 4.290 4.290 4.019 0.271 RESID 179 (Q): CA 56.618 56.618 57.166 -0.548 RESID 179 (Q): CB 29.428 29.428 29.089 0.339 RESID 179 (Q): H 8.194 8.194 8.297 -0.103 RESID 180 (R): N 121.596 121.596 114.921 6.675 RESID 180 (R): HA 4.242 4.242 4.360 -0.118 RESID 180 (R): CA 56.372 56.372 55.938 0.434 RESID 180 (R): CB 30.830 30.830 31.050 -0.220 RESID 180 (R): H 8.347 8.347 8.357 -0.010 RESID 181 (L): N 122.669 122.669 125.049 -2.380 RESID 181 (L): HA 4.246 4.246 4.332 -0.086 RESID 181 (L): CA 55.758 55.758 56.151 -0.393 RESID 181 (L): CB 42.261 42.261 41.774 0.487 RESID 181 (L): H 8.272 8.272 8.336 -0.064 RESID 182 (Q): N 119.205 119.205 124.502 -5.297 RESID 182 (Q): HA 4.242 4.242 4.366 -0.124 RESID 182 (Q): CA 56.452 56.452 56.352 0.100 RESID 182 (Q): CB 29.838 29.838 29.741 0.097 RESID 182 (Q): H 8.279 8.279 8.596 -0.317 RESID 183 (D): N 120.061 120.061 120.447 -0.386 RESID 183 (D): HA 4.621 4.621 4.452 0.169 RESID 183 (D): CA 54.458 54.458 55.982 -1.524 RESID 183 (D): CB 40.744 40.744 40.615 0.129 RESID 183 (D): H 8.182 8.182 8.567 -0.385 RESID 184 (T): N 112.892 112.892 109.641 3.251 RESID 184 (T): HA 4.288 4.288 4.316 -0.028 RESID 184 (T): CA 61.912 61.912 60.721 1.191 RESID 184 (T): CB 69.739 69.739 69.846 -0.107 RESID 184 (T): H 7.980 7.980 7.408 0.572 RESID 185 (V): N 121.435 121.435 121.924 -0.489 RESID 185 (V): HA 4.041 4.041 3.713 0.328 RESID 185 (V): CA 62.890 62.890 63.820 -0.930 RESID 185 (V): CB 32.642 32.642 31.304 1.338 RESID 185 (V): H 7.980 7.980 8.081 -0.101 RESID 186 (G): N 110.923 110.923 114.186 -3.263 RESID 186 (G): CA 45.424 45.424 45.169 0.256 RESID 186 (G): H 8.326 8.326 8.151 0.175 RESID 187 (L): N 120.586 120.586 121.129 -0.543 RESID 187 (L): HA 4.261 4.261 4.141 0.120 RESID 187 (L): CA 55.351 55.351 54.915 0.436 RESID 187 (L): CB 42.624 42.624 40.912 1.712 RESID 187 (L): H 7.899 7.899 8.297 -0.398 RESID 188 (C): N 118.574 118.574 123.008 -4.434 RESID 188 (C): HA 4.374 4.374 5.028 -0.654 RESID 188 (C): CA 57.984 57.984 57.989 -0.005 RESID 188 (C): CB 28.232 28.232 30.157 -1.925 RESID 188 (C): H 8.089 8.089 8.069 0.020 RESID 189 (F): N 122.189 122.189 121.241 0.948 RESID 189 (F): HA 4.241 4.241 4.794 -0.553 RESID 189 (F): CA 55.932 55.932 56.091 -0.159 RESID 189 (F): CB 43.424 43.424 40.332 3.092 RESID 189 (F): H 8.158 8.158 8.422 -0.264 RESID 190 (P): HA 4.386 4.386 4.551 -0.165 RESID 190 (P): CA 63.412 63.412 63.369 0.043 RESID 190 (P): CB 32.117 32.117 31.622 0.495 RESID 191 (M): N 119.453 119.453 123.198 -3.745 RESID 191 (M): HA 4.406 4.406 4.697 -0.291 RESID 191 (M): CA 55.650 55.650 54.546 1.104 RESID 191 (M): CB 32.680 32.680 35.796 -3.116 RESID 191 (M): H 8.289 8.289 8.358 -0.069 RESID 192 (R): N 121.389 121.389 122.084 -0.695 RESID 192 (R): HA 4.261 4.261 4.109 0.152 RESID 192 (R): CA 56.353 56.353 56.656 -0.303 RESID 192 (R): CB 30.961 30.961 29.878 1.083 RESID 192 (R): H 8.240 8.240 8.655 -0.415 RESID 193 (T): N 114.176 114.176 117.113 -2.937 RESID 193 (T): HA 4.256 4.256 4.469 -0.213 RESID 193 (T): CA 61.472 61.472 61.024 0.448 RESID 193 (T): CB 69.863 69.863 70.280 -0.417 RESID 193 (T): H 7.986 7.986 7.994 -0.008 RESID 194 (Y): N 121.471 121.471 122.731 -1.260 RESID 194 (Y): HA 4.571 4.571 5.287 -0.716 RESID 194 (Y): CA 57.694 57.694 56.737 0.957 RESID 194 (Y): CB 39.137 39.137 39.484 -0.347 RESID 194 (Y): H 8.156 8.156 8.125 0.031 RESID 195 (S): N 116.763 116.763 120.188 -3.425 RESID 195 (S): HA 4.370 4.370 3.950 0.420 RESID 195 (S): CA 58.098 58.098 61.563 -3.465 RESID 195 (S): CB 63.873 63.873 62.903 0.970 RESID 195 (S): H 8.122 8.122 7.892 0.230 RESID 196 (K): N 122.606 122.606 117.672 4.934 RESID 196 (K): HA 4.240 4.240 4.494 -0.254 RESID 196 (K): CA 56.804 56.804 56.336 0.468 RESID 196 (K): CB 33.055 33.055 33.633 -0.577 RESID 196 (K): H 8.271 8.271 8.230 0.041 RESID 197 (Q): N 120.211 120.211 119.446 0.765 RESID 197 (Q): HA 4.315 4.315 4.479 -0.164 RESID 197 (Q): CA 55.905 55.905 55.851 0.054 RESID 197 (Q): CB 29.625 29.625 31.187 -1.562 RESID 197 (Q): H 8.242 8.242 7.531 0.711 RESID 198 (S): N 116.874 116.874 116.359 0.515 RESID 198 (S): HA 4.378 4.378 4.801 -0.423 RESID 198 (S): CA 58.228 58.228 57.790 0.438 RESID 198 (S): CB 63.859 63.859 64.060 -0.201 RESID 198 (S): H 8.231 8.231 8.729 -0.498 RESID 199 (K): N 123.213 123.213 122.170 1.043 RESID 199 (K): HA 4.555 4.555 4.702 -0.147 RESID 199 (K): CA 54.311 54.311 53.674 0.637 RESID 199 (K): CB 32.707 32.707 35.124 -2.417 RESID 199 (K): H 8.165 8.165 7.657 0.508 RESID 200 (P): HA 4.302 4.302 4.480 -0.178 RESID 200 (P): CA 62.922 62.922 62.965 -0.043 RESID 200 (P): CB 32.036 32.036 30.409 1.627 RESID 201 (L): N 121.543 121.543 124.507 -2.964 RESID 201 (L): HA 4.194 4.194 4.285 -0.091 RESID 201 (L): CA 55.166 55.166 54.980 0.186 RESID 201 (L): CB 42.593 42.593 40.966 1.627 RESID 201 (L): H 8.155 8.155 7.740 0.415 RESID 202 (F): N 119.250 119.250 123.317 -4.067 RESID 202 (F): HA 4.618 4.618 4.908 -0.290 RESID 202 (F): CA 57.263 57.263 57.448 -0.185 RESID 202 (F): CB 39.654 39.654 41.440 -1.786 RESID 202 (F): H 8.067 8.067 8.066 0.001 RESID 203 (S): N 116.041 116.041 116.674 -0.633 RESID 203 (S): HA 4.373 4.373 4.852 -0.479 RESID 203 (S): CA 58.103 58.103 58.062 0.041 RESID 203 (S): CB 63.765 63.765 64.348 -0.583 RESID 203 (S): H 8.124 8.124 8.794 -0.670 RESID 204 (N): N 120.480 120.480 122.239 -1.759 RESID 204 (N): HA 4.628 4.628 4.807 -0.179 RESID 204 (N): CA 53.271 53.271 54.133 -0.862 RESID 204 (N): CB 38.788 38.788 39.197 -0.409 RESID 204 (N): H 8.367 8.367 8.561 -0.194 RESID 205 (K): N 120.331 120.331 122.514 -2.183 RESID 205 (K): HA 4.222 4.222 4.424 -0.202 RESID 205 (K): CA 56.682 56.682 54.690 1.992 RESID 205 (K): CB 32.864 32.864 31.434 1.430 RESID 205 (K): H 8.124 8.124 8.165 -0.041 RESID 206 (R): N 120.922 120.922 121.999 -1.077 RESID 206 (R): HA 4.214 4.214 4.268 -0.054 RESID 206 (R): CA 56.345 56.345 56.809 -0.465 RESID 206 (R): CB 30.697 30.697 30.482 0.215 RESID 206 (R): H 8.045 8.045 7.793 0.252 RESID 207 (K): N 122.214 122.214 124.003 -1.789 RESID 207 (K): HA 4.235 4.235 4.548 -0.313 RESID 207 (K): CA 56.151 56.151 56.073 0.078 RESID 207 (K): CB 33.174 33.174 33.859 -0.685 RESID 207 (K): H 8.190 8.190 8.472 -0.282 RESID 208 (I): N 121.192 121.192 122.286 -1.094 RESID 208 (I): HA 4.043 4.043 4.348 -0.305 RESID 208 (I): CA 61.215 61.215 60.863 0.352 RESID 208 (I): CB 38.635 38.635 39.778 -1.143 RESID 208 (I): H 8.108 8.108 8.279 -0.171 RESID 209 (H): N 123.241 123.241 126.548 -3.307 RESID 209 (H): HA 4.758 4.758 4.605 0.153 RESID 209 (H): CA 55.061 55.061 55.984 -0.923 RESID 209 (H): CB 29.235 29.235 31.204 -1.969 RESID 209 (H): H 8.777 8.777 8.514 0.263 RESID 210 (L): N 124.314 124.314 128.085 -3.771 RESID 210 (L): HA 4.173 4.173 4.078 0.095 RESID 210 (L): CA 57.105 57.105 57.160 -0.056 RESID 210 (L): CB 41.970 41.970 41.683 0.287 RESID 210 (L): H 8.632 8.632 8.701 -0.069 RESID 211 (S): N 113.580 113.580 111.340 2.240 RESID 211 (S): HA 4.218 4.218 4.173 0.044 RESID 211 (S): CA 59.648 59.648 59.952 -0.304 RESID 211 (S): CB 62.789 62.789 63.052 -0.263 RESID 211 (S): H 8.449 8.449 7.214 1.235 RESID 212 (E): N 120.551 120.551 119.731 0.820 RESID 212 (E): HA 4.209 4.209 4.319 -0.110 RESID 212 (E): CA 57.535 57.535 56.760 0.775 RESID 212 (E): CB 29.760 29.760 30.119 -0.359 RESID 212 (E): H 7.916 7.916 7.732 0.184 RESID 213 (L): N 120.474 120.474 112.904 7.570 RESID 213 (L): HA 4.188 4.188 4.829 -0.641 RESID 213 (L): CA 56.455 56.455 53.445 3.010 RESID 213 (L): CB 42.284 42.284 44.462 -2.179 RESID 213 (L): H 7.918 7.918 7.532 0.386 RESID 214 (M): N 116.728 116.728 117.798 -1.070 RESID 214 (M): HA 4.373 4.373 4.229 0.144 RESID 214 (M): CA 55.583 55.583 56.188 -0.605 RESID 214 (M): CB 32.313 32.313 30.640 1.673 RESID 214 (M): H 7.804 7.804 8.980 -1.176 RESID 215 (L): N 120.281 120.281 117.737 2.544 RESID 215 (L): HA 4.305 4.305 4.599 -0.294 RESID 215 (L): CA 55.333 55.333 55.545 -0.213 RESID 215 (L): CB 42.834 42.834 42.960 -0.126 RESID 215 (L): H 7.506 7.506 8.129 -0.623 RESID 216 (E): N 118.711 118.711 117.219 1.492 RESID 216 (E): HA 4.291 4.291 4.448 -0.157 RESID 216 (E): CA 56.896 56.896 55.717 1.179 RESID 216 (E): CB 29.952 29.952 30.375 -0.423 RESID 216 (E): H 8.204 8.204 8.107 0.097 RESID 217 (K): N 119.136 119.136 121.613 -2.477 RESID 217 (K): HA 4.334 4.334 4.612 -0.278 RESID 217 (K): CA 54.685 54.685 55.127 -0.442 RESID 217 (K): CB 33.689 33.689 34.080 -0.391 RESID 217 (K): H 7.816 7.816 8.740 -0.924 RESID 218 (C): N 124.106 124.106 122.909 1.197 RESID 218 (C): HA 2.313 2.313 4.517 -2.204 RESID 218 (C): CA 55.720 55.720 56.612 -0.892 RESID 218 (C): CB 27.989 27.989 26.480 1.509 RESID 218 (C): H 8.269 8.269 8.289 -0.020 RESID 219 (P): HA 4.191 4.191 3.739 0.452 RESID 219 (P): CA 62.954 62.954 62.059 0.895 RESID 219 (P): CB 31.379 31.379 31.739 -0.360 RESID 220 (F): N 119.568 119.568 120.338 -0.770 RESID 220 (F): HA 4.930 4.930 4.478 0.452 RESID 220 (F): CA 54.738 54.738 57.080 -2.342 RESID 220 (F): CB 39.808 39.808 38.249 1.559 RESID 220 (F): H 6.963 6.963 8.435 -1.472 RESID 221 (P): HA 4.290 4.290 4.460 -0.170 RESID 221 (P): CA 62.727 62.727 62.532 0.195 RESID 221 (P): CB 32.251 32.251 32.292 -0.041 RESID 222 (A): N 127.256 127.256 124.530 2.726 RESID 222 (A): HA 4.047 4.047 4.239 -0.192 RESID 222 (A): CA 53.784 53.784 52.827 0.957 RESID 222 (A): CB 18.266 18.266 17.596 0.669 RESID 222 (A): H 8.718 8.718 8.585 0.133 RESID 223 (G): N 109.449 109.449 109.524 -0.075 RESID 223 (G): CA 45.368 45.368 45.665 -0.297 RESID 223 (G): H 8.825 8.825 8.401 0.424 RESID 224 (S): N 114.200 114.200 114.359 -0.159 RESID 224 (S): HA 4.444 4.444 4.620 -0.176 RESID 224 (S): CA 58.172 58.172 57.100 1.072 RESID 224 (S): CB 65.665 65.665 64.670 0.995 RESID 224 (S): H 7.865 7.865 7.634 0.231 RESID 225 (D): N 122.800 122.800 124.402 -1.602 RESID 225 (D): HA 4.349 4.349 4.412 -0.063 RESID 225 (D): CA 57.200 57.200 56.590 0.610 RESID 225 (D): CB 40.259 40.259 40.953 -0.694 RESID 225 (D): H 8.904 8.904 8.688 0.216 RESID 226 (L): N 117.962 117.962 119.050 -1.088 RESID 226 (L): HA 3.751 3.751 3.980 -0.229 RESID 226 (L): CA 57.402 57.402 57.195 0.207 RESID 226 (L): CB 40.438 40.438 41.235 -0.797 RESID 226 (L): H 8.011 8.011 7.470 0.541 RESID 227 (A): N 120.417 120.417 121.065 -0.648 RESID 227 (A): HA 4.056 4.056 4.359 -0.303 RESID 227 (A): CA 55.382 55.382 55.249 0.133 RESID 227 (A): CB 19.009 19.009 18.340 0.669 RESID 227 (A): H 7.669 7.669 7.684 -0.015 RESID 228 (Q): N 118.234 118.234 119.385 -1.151 RESID 228 (Q): HA 4.228 4.228 4.158 0.070 RESID 228 (Q): CA 58.890 58.890 59.031 -0.141 RESID 228 (Q): CB 28.414 28.414 28.540 -0.126 RESID 228 (Q): H 7.995 7.995 7.890 0.105 RESID 229 (K): N 118.957 118.957 120.025 -1.068 RESID 229 (K): HA 4.017 4.017 4.198 -0.181 RESID 229 (K): CA 58.993 58.993 58.355 0.638 RESID 229 (K): CB 32.762 32.762 32.245 0.517 RESID 229 (K): H 7.961 7.961 8.551 -0.590 RESID 230 (W): N 120.011 120.011 122.373 -2.362 RESID 230 (W): HA 4.077 4.077 4.299 -0.222 RESID 230 (W): CA 61.572 61.572 62.186 -0.614 RESID 230 (W): CB 30.023 30.023 29.580 0.443 RESID 230 (W): H 8.362 8.362 8.320 0.042 RESID 231 (H): N 114.262 114.262 116.052 -1.790 RESID 231 (H): HA 4.206 4.206 4.320 -0.114 RESID 231 (H): CA 59.038 59.038 59.804 -0.766 RESID 231 (H): CB 28.578 28.578 29.698 -1.120 RESID 231 (H): H 8.338 8.338 8.223 0.115 RESID 232 (L): N 119.648 119.648 119.468 0.180 RESID 232 (L): HA 4.089 4.089 4.013 0.076 RESID 232 (L): CA 57.295 57.295 56.978 0.317 RESID 232 (L): CB 42.318 42.318 42.215 0.103 RESID 232 (L): H 7.876 7.876 7.942 -0.066 RESID 233 (I): N 118.927 118.927 117.334 1.593 RESID 233 (I): HA 3.777 3.777 3.593 0.184 RESID 233 (I): CA 63.255 63.255 63.164 0.091 RESID 233 (I): CB 38.340 38.340 38.229 0.111 RESID 233 (I): H 7.891 7.891 7.472 0.419 RESID 234 (K): N 120.681 120.681 116.568 4.113 RESID 234 (K): HA 3.864 3.864 3.057 0.807 RESID 234 (K): CA 57.053 57.053 58.132 -1.079 RESID 234 (K): CB 31.715 31.715 31.674 0.041 RESID 234 (K): H 7.856 7.856 7.748 0.108 RESID 235 (Q): N 117.217 117.217 117.311 -0.094 RESID 235 (Q): HA 4.134 4.134 4.413 -0.279 RESID 235 (Q): CA 56.436 56.436 54.609 1.827 RESID 235 (Q): CB 29.204 29.204 28.859 0.345 RESID 235 (Q): H 7.783 7.783 7.662 0.121 RESID 236 (H): N 116.811 116.811 123.938 -7.127 RESID 236 (H): HA 4.667 4.667 4.330 0.337 RESID 236 (H): CA 54.740 54.740 57.691 -2.951 RESID 236 (H): CB 28.918 28.918 29.835 -0.917 RESID 236 (H): H 8.036 8.036 8.842 -0.806 RESID 237 (T): N 114.129 114.129 109.840 4.289 RESID 237 (T): HA 4.285 4.285 3.964 0.321 RESID 237 (T): CA 61.844 61.844 63.087 -1.243 RESID 237 (T): CB 69.923 69.923 67.489 2.434 RESID 237 (T): H 7.886 7.886 7.942 -0.056 RESID 238 (A): N 127.265 127.265 126.598 0.667 RESID 238 (A): HA 4.549 4.549 4.154 0.395 RESID 238 (A): CA 50.498 50.498 51.555 -1.057 RESID 238 (A): CB 18.350 18.350 18.160 0.190 RESID 238 (A): H 8.184 8.184 8.315 -0.131 RESID 239 (P): HA 4.416 4.416 4.487 -0.071 RESID 239 (P): CA 62.839 62.839 63.545 -0.706 RESID 239 (P): CB 32.161 32.161 29.559 2.602 RESID 240 (V): N 119.468 119.468 118.139 1.329 RESID 240 (V): HA 4.080 4.080 4.569 -0.489 RESID 240 (V): CA 61.947 61.947 60.276 1.671 RESID 240 (V): CB 33.040 33.040 34.563 -1.523 RESID 240 (V): H 8.119 8.119 7.763 0.356 RESID 241 (S): N 120.250 120.250 117.339 2.911 RESID 241 (S): HA 4.724 4.724 4.873 -0.149 RESID 241 (S): CA 56.209 56.209 56.947 -0.738 RESID 241 (S): CB 63.263 63.263 63.781 -0.518 RESID 241 (S): H 8.326 8.326 8.267 0.059 RESID 242 (P): HA 4.387 4.387 4.640 -0.253 RESID 242 (P): CA 63.127 63.127 63.065 0.062 RESID 242 (P): CB 32.107 32.107 32.971 -0.864 RESID 243 (H): N 117.518 117.518 117.414 0.104 RESID 243 (H): HA 4.689 4.689 4.832 -0.143 RESID 243 (H): CA 54.072 54.072 56.280 -2.208 RESID 243 (H): CB 29.471 29.471 31.295 -1.824 RESID 243 (H): H 8.297 8.297 8.789 -0.492 N HA C CA CB H RESID 177 (L): 4.728 -0.553 ----- 0.523 -1.794 0.419 RESID 178 (R): -0.104 -0.262 ----- 1.113 -0.200 -0.395 RESID 179 (Q): -0.446 0.271 ----- -0.548 0.339 -0.103 RESID 180 (R): 6.675 -0.118 ----- 0.434 -0.220 -0.010 RESID 181 (L): -2.380 -0.086 ----- -0.393 0.487 -0.064 RESID 182 (Q): -5.297 -0.124 ----- 0.100 0.097 -0.317 RESID 183 (D): -0.386 0.169 ----- -1.524 0.129 -0.385 RESID 184 (T): 3.251 -0.028 ----- 1.191 -0.107 0.572 RESID 185 (V): -0.489 0.328 ----- -0.930 1.338 -0.101 RESID 186 (G): -3.263 ----- ----- 0.256 ----- 0.175 RESID 187 (L): -0.543 0.120 ----- 0.436 1.712 -0.398 RESID 188 (C): -4.434 -0.654 ----- -0.005 -1.925 0.020 RESID 189 (F): 0.948 -0.553 ----- -0.159 3.092 -0.264 RESID 190 (P): ----- -0.165 ----- 0.043 0.495 ----- RESID 191 (M): -3.745 -0.291 ----- 1.104 -3.116 -0.069 RESID 192 (R): -0.695 0.152 ----- -0.303 1.083 -0.415 RESID 193 (T): -2.937 -0.213 ----- 0.448 -0.417 -0.008 RESID 194 (Y): -1.260 -0.716 ----- 0.957 -0.347 0.031 RESID 195 (S): -3.425 0.420 ----- -3.465 0.970 0.230 RESID 196 (K): 4.934 -0.254 ----- 0.468 -0.577 0.041 RESID 197 (Q): 0.765 -0.164 ----- 0.054 -1.562 0.711 RESID 198 (S): 0.515 -0.423 ----- 0.438 -0.201 -0.498 RESID 199 (K): 1.043 -0.147 ----- 0.637 -2.417 0.508 RESID 200 (P): ----- -0.178 ----- -0.043 1.627 ----- RESID 201 (L): -2.964 -0.091 ----- 0.186 1.627 0.415 RESID 202 (F): -4.067 -0.290 ----- -0.185 -1.786 0.001 RESID 203 (S): -0.633 -0.479 ----- 0.041 -0.583 -0.670 RESID 204 (N): -1.759 -0.179 ----- -0.862 -0.409 -0.194 RESID 205 (K): -2.183 -0.202 ----- 1.992 1.430 -0.041 RESID 206 (R): -1.077 -0.054 ----- -0.465 0.215 0.252 RESID 207 (K): -1.789 -0.313 ----- 0.078 -0.685 -0.282 RESID 208 (I): -1.094 -0.305 ----- 0.352 -1.143 -0.171 RESID 209 (H): -3.307 0.153 ----- -0.923 -1.969 0.263 RESID 210 (L): -3.771 0.095 ----- -0.056 0.287 -0.069 RESID 211 (S): 2.240 0.044 ----- -0.304 -0.263 1.235 RESID 212 (E): 0.820 -0.110 ----- 0.775 -0.359 0.184 RESID 213 (L): 7.570 -0.641 ----- 3.010 -2.179 0.386 RESID 214 (M): -1.070 0.144 ----- -0.605 1.673 -1.176 RESID 215 (L): 2.544 -0.294 ----- -0.213 -0.126 -0.623 RESID 216 (E): 1.492 -0.157 ----- 1.179 -0.423 0.097 RESID 217 (K): -2.477 -0.278 ----- -0.442 -0.391 -0.924 RESID 218 (C): 1.197 -2.204 ----- -0.892 1.509 -0.020 RESID 219 (P): ----- 0.452 ----- 0.895 -0.360 ----- RESID 220 (F): -0.770 0.452 ----- -2.342 1.559 -1.472 RESID 221 (P): ----- -0.170 ----- 0.195 -0.041 ----- RESID 222 (A): 2.726 -0.192 ----- 0.957 0.669 0.133 RESID 223 (G): -0.075 ----- ----- -0.297 ----- 0.424 RESID 224 (S): -0.159 -0.176 ----- 1.072 0.995 0.231 RESID 225 (D): -1.602 -0.063 ----- 0.610 -0.694 0.216 RESID 226 (L): -1.088 -0.229 ----- 0.207 -0.797 0.541 RESID 227 (A): -0.648 -0.303 ----- 0.133 0.669 -0.015 RESID 228 (Q): -1.151 0.070 ----- -0.141 -0.126 0.105 RESID 229 (K): -1.068 -0.181 ----- 0.638 0.517 -0.590 RESID 230 (W): -2.362 -0.222 ----- -0.614 0.443 0.042 RESID 231 (H): -1.790 -0.114 ----- -0.766 -1.120 0.115 RESID 232 (L): 0.180 0.076 ----- 0.317 0.103 -0.066 RESID 233 (I): 1.593 0.184 ----- 0.091 0.111 0.419 RESID 234 (K): 4.113 0.807 ----- -1.079 0.041 0.108 RESID 235 (Q): -0.094 -0.279 ----- 1.827 0.345 0.121 RESID 236 (H): -7.127 0.337 ----- -2.951 -0.917 -0.806 RESID 237 (T): 4.289 0.321 ----- -1.243 2.434 -0.056 RESID 238 (A): 0.667 0.395 ----- -1.057 0.190 -0.131 RESID 239 (P): ----- -0.071 ----- -0.706 2.602 ----- RESID 240 (V): 1.329 -0.489 ----- 1.671 -1.523 0.356 RESID 241 (S): 2.911 -0.149 ----- -0.738 -0.518 0.059 RESID 242 (P): ----- -0.253 ----- 0.062 -0.864 ----- RESID 243 (H): 0.104 -0.143 ----- -2.208 -1.824 -0.492 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 61 Average Difference: 0.277 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 70 Average Difference: 0.130 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 68 Average Difference: 0.024 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 66 Average Difference: 0.066 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 61 Average Difference: 0.040 +/- 0.447 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.762 -0.257 RESID 176 (S): CA 57.901 57.901 58.493 -0.592 RESID 176 (S): CB 63.955 63.955 64.105 -0.150 RESID 177 (L): N 124.292 124.292 124.865 -0.573 RESID 177 (L): HA 4.291 4.291 4.722 -0.431 RESID 177 (L): CA 55.620 55.620 54.893 0.727 RESID 177 (L): CB 42.389 42.389 43.487 -1.098 RESID 177 (L): H 8.509 8.509 8.191 0.318 RESID 178 (R): N 120.240 120.240 120.471 -0.231 RESID 178 (R): HA 4.219 4.219 4.446 -0.227 RESID 178 (R): CA 56.755 56.755 56.152 0.603 RESID 178 (R): CB 30.701 30.701 31.920 -1.219 RESID 178 (R): H 8.245 8.245 8.651 -0.406 RESID 179 (Q): N 120.577 120.577 120.862 -0.285 RESID 179 (Q): HA 4.290 4.290 4.493 -0.203 RESID 179 (Q): CA 56.618 56.618 55.748 0.870 RESID 179 (Q): CB 29.428 29.428 30.283 -0.855 RESID 179 (Q): H 8.194 8.194 7.880 0.314 RESID 180 (R): N 121.596 121.596 123.822 -2.226 RESID 180 (R): HA 4.242 4.242 4.808 -0.566 RESID 180 (R): CA 56.372 56.372 55.501 0.871 RESID 180 (R): CB 30.830 30.830 31.895 -1.065 RESID 180 (R): H 8.347 8.347 8.150 0.197 RESID 181 (L): N 122.669 122.669 121.821 0.848 RESID 181 (L): HA 4.246 4.246 4.726 -0.480 RESID 181 (L): CA 55.758 55.758 54.648 1.110 RESID 181 (L): CB 42.261 42.261 44.369 -2.108 RESID 181 (L): H 8.272 8.272 8.094 0.178 RESID 182 (Q): N 119.205 119.205 117.576 1.629 RESID 182 (Q): HA 4.242 4.242 4.468 -0.226 RESID 182 (Q): CA 56.452 56.452 56.261 0.191 RESID 182 (Q): CB 29.838 29.838 30.358 -0.520 RESID 182 (Q): H 8.279 8.279 8.721 -0.442 RESID 183 (D): N 120.061 120.061 121.350 -1.289 RESID 183 (D): HA 4.621 4.621 4.588 0.033 RESID 183 (D): CA 54.458 54.458 56.482 -2.024 RESID 183 (D): CB 40.744 40.744 40.704 0.040 RESID 183 (D): H 8.182 8.182 8.614 -0.432 RESID 184 (T): N 112.892 112.892 112.718 0.174 RESID 184 (T): HA 4.288 4.288 4.466 -0.178 RESID 184 (T): CA 61.912 61.912 60.782 1.130 RESID 184 (T): CB 69.739 69.739 69.052 0.687 RESID 184 (T): H 7.980 7.980 7.741 0.239 RESID 185 (V): N 121.435 121.435 121.816 -0.381 RESID 185 (V): HA 4.041 4.041 3.795 0.246 RESID 185 (V): CA 62.890 62.890 63.551 -0.661 RESID 185 (V): CB 32.642 32.642 30.269 2.373 RESID 185 (V): H 7.980 7.980 7.969 0.011 RESID 186 (G): N 110.923 110.923 110.704 0.219 RESID 186 (G): CA 45.424 45.424 45.154 0.270 RESID 186 (G): H 8.326 8.326 8.630 -0.304 RESID 187 (L): N 120.586 120.586 118.533 2.053 RESID 187 (L): HA 4.261 4.261 4.662 -0.401 RESID 187 (L): CA 55.351 55.351 54.201 1.150 RESID 187 (L): CB 42.624 42.624 44.450 -1.826 RESID 187 (L): H 7.899 7.899 7.661 0.238 RESID 188 (C): N 118.574 118.574 117.791 0.783 RESID 188 (C): HA 4.374 4.374 4.900 -0.526 RESID 188 (C): CA 57.984 57.984 56.688 1.296 RESID 188 (C): CB 28.232 28.232 27.823 0.409 RESID 188 (C): H 8.089 8.089 8.228 -0.139 RESID 189 (F): N 122.189 122.189 120.368 1.821 RESID 189 (F): HA 4.241 4.241 4.218 0.023 RESID 189 (F): CA 55.932 55.932 59.424 -3.492 RESID 189 (F): CB 43.424 43.424 38.735 4.689 RESID 189 (F): H 8.158 8.158 7.912 0.246 RESID 190 (P): HA 4.386 4.386 4.534 -0.148 RESID 190 (P): CA 63.412 63.412 62.896 0.516 RESID 190 (P): CB 32.117 32.117 32.650 -0.533 RESID 191 (M): N 119.453 119.453 120.058 -0.605 RESID 191 (M): HA 4.406 4.406 4.496 -0.090 RESID 191 (M): CA 55.650 55.650 55.661 -0.011 RESID 191 (M): CB 32.680 32.680 32.839 -0.159 RESID 191 (M): H 8.289 8.289 8.347 -0.058 RESID 192 (R): N 121.389 121.389 118.758 2.631 RESID 192 (R): HA 4.261 4.261 4.549 -0.288 RESID 192 (R): CA 56.353 56.353 55.484 0.869 RESID 192 (R): CB 30.961 30.961 31.845 -0.884 RESID 192 (R): H 8.240 8.240 7.672 0.568 RESID 193 (T): N 114.176 114.176 114.267 -0.091 RESID 193 (T): HA 4.256 4.256 4.396 -0.140 RESID 193 (T): CA 61.472 61.472 61.015 0.457 RESID 193 (T): CB 69.863 69.863 70.638 -0.775 RESID 193 (T): H 7.986 7.986 8.382 -0.396 RESID 194 (Y): N 121.471 121.471 122.953 -1.482 RESID 194 (Y): HA 4.571 4.571 4.115 0.456 RESID 194 (Y): CA 57.694 57.694 59.147 -1.453 RESID 194 (Y): CB 39.137 39.137 35.883 3.254 RESID 194 (Y): H 8.156 8.156 8.790 -0.634 RESID 195 (S): N 116.763 116.763 112.567 4.196 RESID 195 (S): HA 4.370 4.370 4.092 0.278 RESID 195 (S): CA 58.098 58.098 59.378 -1.280 RESID 195 (S): CB 63.873 63.873 62.301 1.572 RESID 195 (S): H 8.122 8.122 8.242 -0.120 RESID 196 (K): N 122.606 122.606 115.218 7.388 RESID 196 (K): HA 4.240 4.240 3.878 0.362 RESID 196 (K): CA 56.804 56.804 58.297 -1.493 RESID 196 (K): CB 33.055 33.055 31.867 1.188 RESID 196 (K): H 8.271 8.271 8.310 -0.039 RESID 197 (Q): N 120.211 120.211 117.844 2.367 RESID 197 (Q): HA 4.315 4.315 4.441 -0.126 RESID 197 (Q): CA 55.905 55.905 55.269 0.636 RESID 197 (Q): CB 29.625 29.625 31.799 -2.174 RESID 197 (Q): H 8.242 8.242 7.783 0.459 RESID 198 (S): N 116.874 116.874 120.034 -3.160 RESID 198 (S): HA 4.378 4.378 4.397 -0.019 RESID 198 (S): CA 58.228 58.228 59.032 -0.804 RESID 198 (S): CB 63.859 63.859 62.506 1.353 RESID 198 (S): H 8.231 8.231 8.745 -0.514 RESID 199 (K): N 123.213 123.213 127.707 -4.494 RESID 199 (K): HA 4.555 4.555 4.711 -0.156 RESID 199 (K): CA 54.311 54.311 54.664 -0.353 RESID 199 (K): CB 32.707 32.707 33.838 -1.131 RESID 199 (K): H 8.165 8.165 8.313 -0.148 RESID 200 (P): HA 4.302 4.302 4.798 -0.496 RESID 200 (P): CA 62.922 62.922 62.279 0.643 RESID 200 (P): CB 32.036 32.036 32.627 -0.591 RESID 201 (L): N 121.543 121.543 116.035 5.508 RESID 201 (L): HA 4.194 4.194 4.775 -0.581 RESID 201 (L): CA 55.166 55.166 54.765 0.401 RESID 201 (L): CB 42.593 42.593 42.015 0.578 RESID 201 (L): H 8.155 8.155 8.108 0.047 RESID 202 (F): N 119.250 119.250 122.826 -3.576 RESID 202 (F): HA 4.618 4.618 4.945 -0.327 RESID 202 (F): CA 57.263 57.263 58.433 -1.170 RESID 202 (F): CB 39.654 39.654 41.803 -2.149 RESID 202 (F): H 8.067 8.067 8.274 -0.207 RESID 203 (S): N 116.041 116.041 118.988 -2.947 RESID 203 (S): HA 4.373 4.373 4.599 -0.226 RESID 203 (S): CA 58.103 58.103 57.756 0.347 RESID 203 (S): CB 63.765 63.765 63.991 -0.226 RESID 203 (S): H 8.124 8.124 8.183 -0.059 RESID 204 (N): N 120.480 120.480 120.090 0.390 RESID 204 (N): HA 4.628 4.628 4.722 -0.094 RESID 204 (N): CA 53.271 53.271 52.361 0.910 RESID 204 (N): CB 38.788 38.788 40.020 -1.232 RESID 204 (N): H 8.367 8.367 7.573 0.794 RESID 205 (K): N 120.331 120.331 115.116 5.215 RESID 205 (K): HA 4.222 4.222 4.499 -0.277 RESID 205 (K): CA 56.682 56.682 55.901 0.781 RESID 205 (K): CB 32.864 32.864 33.372 -0.508 RESID 205 (K): H 8.124 8.124 8.305 -0.181 RESID 206 (R): N 120.922 120.922 122.682 -1.760 RESID 206 (R): HA 4.214 4.214 4.244 -0.030 RESID 206 (R): CA 56.345 56.345 56.968 -0.623 RESID 206 (R): CB 30.697 30.697 30.312 0.385 RESID 206 (R): H 8.045 8.045 8.152 -0.107 RESID 207 (K): N 122.214 122.214 120.823 1.391 RESID 207 (K): HA 4.235 4.235 4.405 -0.170 RESID 207 (K): CA 56.151 56.151 56.248 -0.097 RESID 207 (K): CB 33.174 33.174 33.147 0.027 RESID 207 (K): H 8.190 8.190 8.618 -0.428 RESID 208 (I): N 121.192 121.192 120.732 0.460 RESID 208 (I): HA 4.043 4.043 4.345 -0.302 RESID 208 (I): CA 61.215 61.215 59.821 1.394 RESID 208 (I): CB 38.635 38.635 39.923 -1.288 RESID 208 (I): H 8.108 8.108 7.623 0.485 RESID 209 (H): N 123.241 123.241 123.490 -0.249 RESID 209 (H): HA 4.758 4.758 4.668 0.090 RESID 209 (H): CA 55.061 55.061 56.003 -0.942 RESID 209 (H): CB 29.235 29.235 31.286 -2.051 RESID 209 (H): H 8.777 8.777 8.752 0.025 RESID 210 (L): N 124.314 124.314 127.772 -3.458 RESID 210 (L): HA 4.173 4.173 4.260 -0.087 RESID 210 (L): CA 57.105 57.105 55.930 1.175 RESID 210 (L): CB 41.970 41.970 42.352 -0.382 RESID 210 (L): H 8.632 8.632 8.430 0.202 RESID 211 (S): N 113.580 113.580 112.171 1.409 RESID 211 (S): HA 4.218 4.218 4.559 -0.341 RESID 211 (S): CA 59.648 59.648 57.242 2.406 RESID 211 (S): CB 62.789 62.789 62.947 -0.158 RESID 211 (S): H 8.449 8.449 8.050 0.399 RESID 212 (E): N 120.551 120.551 121.105 -0.554 RESID 212 (E): HA 4.209 4.209 4.346 -0.137 RESID 212 (E): CA 57.535 57.535 55.731 1.804 RESID 212 (E): CB 29.760 29.760 30.276 -0.516 RESID 212 (E): H 7.916 7.916 7.761 0.155 RESID 213 (L): N 120.474 120.474 122.166 -1.692 RESID 213 (L): HA 4.188 4.188 4.200 -0.012 RESID 213 (L): CA 56.455 56.455 55.018 1.437 RESID 213 (L): CB 42.284 42.284 41.683 0.601 RESID 213 (L): H 7.918 7.918 8.508 -0.590 RESID 214 (M): N 116.728 116.728 125.251 -8.523 RESID 214 (M): HA 4.373 4.373 4.387 -0.014 RESID 214 (M): CA 55.583 55.583 55.961 -0.378 RESID 214 (M): CB 32.313 32.313 30.085 2.228 RESID 214 (M): H 7.804 7.804 8.719 -0.915 RESID 215 (L): N 120.281 120.281 113.762 6.519 RESID 215 (L): HA 4.305 4.305 4.689 -0.384 RESID 215 (L): CA 55.333 55.333 54.219 1.114 RESID 215 (L): CB 42.834 42.834 43.250 -0.416 RESID 215 (L): H 7.506 7.506 8.221 -0.715 RESID 216 (E): N 118.711 118.711 118.201 0.510 RESID 216 (E): HA 4.291 4.291 3.902 0.389 RESID 216 (E): CA 56.896 56.896 57.476 -0.580 RESID 216 (E): CB 29.952 29.952 28.635 1.317 RESID 216 (E): H 8.204 8.204 7.995 0.209 RESID 217 (K): N 119.136 119.136 117.368 1.768 RESID 217 (K): HA 4.334 4.334 4.507 -0.173 RESID 217 (K): CA 54.685 54.685 55.329 -0.644 RESID 217 (K): CB 33.689 33.689 35.107 -1.418 RESID 217 (K): H 7.816 7.816 8.106 -0.290 RESID 218 (C): N 124.106 124.106 120.735 3.371 RESID 218 (C): HA 2.313 2.313 4.903 -2.590 RESID 218 (C): CA 55.720 55.720 56.411 -0.691 RESID 218 (C): CB 27.989 27.989 28.614 -0.625 RESID 218 (C): H 8.269 8.269 8.328 -0.059 RESID 219 (P): HA 4.191 4.191 2.967 1.224 RESID 219 (P): CA 62.954 62.954 61.965 0.989 RESID 219 (P): CB 31.379 31.379 31.040 0.339 RESID 220 (F): N 119.568 119.568 117.957 1.611 RESID 220 (F): HA 4.930 4.930 4.764 0.166 RESID 220 (F): CA 54.738 54.738 54.562 0.176 RESID 220 (F): CB 39.808 39.808 39.312 0.496 RESID 220 (F): H 6.963 6.963 7.873 -0.910 RESID 221 (P): HA 4.290 4.290 4.441 -0.151 RESID 221 (P): CA 62.727 62.727 62.891 -0.164 RESID 221 (P): CB 32.251 32.251 31.998 0.253 RESID 222 (A): N 127.256 127.256 126.469 0.787 RESID 222 (A): HA 4.047 4.047 4.230 -0.183 RESID 222 (A): CA 53.784 53.784 52.519 1.265 RESID 222 (A): CB 18.266 18.266 18.100 0.166 RESID 222 (A): H 8.718 8.718 8.456 0.262 RESID 223 (G): N 109.449 109.449 110.666 -1.217 RESID 223 (G): CA 45.368 45.368 45.394 -0.026 RESID 223 (G): H 8.825 8.825 8.408 0.417 RESID 224 (S): N 114.200 114.200 115.264 -1.064 RESID 224 (S): HA 4.444 4.444 4.809 -0.365 RESID 224 (S): CA 58.172 58.172 56.649 1.523 RESID 224 (S): CB 65.665 65.665 65.638 0.028 RESID 224 (S): H 7.865 7.865 7.643 0.222 RESID 225 (D): N 122.800 122.800 121.560 1.240 RESID 225 (D): HA 4.349 4.349 4.348 0.001 RESID 225 (D): CA 57.200 57.200 56.636 0.564 RESID 225 (D): CB 40.259 40.259 40.788 -0.529 RESID 225 (D): H 8.904 8.904 8.710 0.194 RESID 226 (L): N 117.962 117.962 118.820 -0.858 RESID 226 (L): HA 3.751 3.751 4.040 -0.289 RESID 226 (L): CA 57.402 57.402 57.250 0.152 RESID 226 (L): CB 40.438 40.438 41.232 -0.794 RESID 226 (L): H 8.011 8.011 7.946 0.065 RESID 227 (A): N 120.417 120.417 120.272 0.145 RESID 227 (A): HA 4.056 4.056 4.275 -0.219 RESID 227 (A): CA 55.382 55.382 55.420 -0.038 RESID 227 (A): CB 19.009 19.009 18.168 0.841 RESID 227 (A): H 7.669 7.669 7.762 -0.093 RESID 228 (Q): N 118.234 118.234 119.029 -0.795 RESID 228 (Q): HA 4.228 4.228 4.157 0.071 RESID 228 (Q): CA 58.890 58.890 59.130 -0.240 RESID 228 (Q): CB 28.414 28.414 28.615 -0.201 RESID 228 (Q): H 7.995 7.995 8.128 -0.133 RESID 229 (K): N 118.957 118.957 120.507 -1.550 RESID 229 (K): HA 4.017 4.017 4.080 -0.063 RESID 229 (K): CA 58.993 58.993 60.121 -1.128 RESID 229 (K): CB 32.762 32.762 32.459 0.303 RESID 229 (K): H 7.961 7.961 8.319 -0.358 RESID 230 (W): N 120.011 120.011 121.795 -1.784 RESID 230 (W): HA 4.077 4.077 4.224 -0.147 RESID 230 (W): CA 61.572 61.572 61.818 -0.246 RESID 230 (W): CB 30.023 30.023 29.498 0.525 RESID 230 (W): H 8.362 8.362 8.361 0.001 RESID 231 (H): N 114.262 114.262 115.659 -1.397 RESID 231 (H): HA 4.206 4.206 4.201 0.005 RESID 231 (H): CA 59.038 59.038 59.737 -0.699 RESID 231 (H): CB 28.578 28.578 29.733 -1.155 RESID 231 (H): H 8.338 8.338 8.071 0.267 RESID 232 (L): N 119.648 119.648 119.667 -0.019 RESID 232 (L): HA 4.089 4.089 4.216 -0.127 RESID 232 (L): CA 57.295 57.295 57.191 0.104 RESID 232 (L): CB 42.318 42.318 42.604 -0.286 RESID 232 (L): H 7.876 7.876 7.495 0.381 RESID 233 (I): N 118.927 118.927 116.849 2.078 RESID 233 (I): HA 3.777 3.777 3.684 0.093 RESID 233 (I): CA 63.255 63.255 63.901 -0.646 RESID 233 (I): CB 38.340 38.340 38.195 0.145 RESID 233 (I): H 7.891 7.891 8.136 -0.245 RESID 234 (K): N 120.681 120.681 118.410 2.271 RESID 234 (K): HA 3.864 3.864 3.302 0.562 RESID 234 (K): CA 57.053 57.053 58.867 -1.814 RESID 234 (K): CB 31.715 31.715 30.434 1.281 RESID 234 (K): H 7.856 7.856 7.944 -0.088 RESID 235 (Q): N 117.217 117.217 118.548 -1.331 RESID 235 (Q): HA 4.134 4.134 4.143 -0.009 RESID 235 (Q): CA 56.436 56.436 55.949 0.487 RESID 235 (Q): CB 29.204 29.204 31.294 -2.090 RESID 235 (Q): H 7.783 7.783 8.283 -0.500 RESID 236 (H): N 116.811 116.811 114.671 2.140 RESID 236 (H): HA 4.667 4.667 4.756 -0.089 RESID 236 (H): CA 54.740 54.740 55.327 -0.587 RESID 236 (H): CB 28.918 28.918 29.935 -1.017 RESID 236 (H): H 8.036 8.036 7.901 0.135 RESID 237 (T): N 114.129 114.129 113.562 0.567 RESID 237 (T): HA 4.285 4.285 4.349 -0.064 RESID 237 (T): CA 61.844 61.844 61.574 0.270 RESID 237 (T): CB 69.923 69.923 69.005 0.918 RESID 237 (T): H 7.886 7.886 8.223 -0.337 RESID 238 (A): N 127.265 127.265 124.507 2.758 RESID 238 (A): HA 4.549 4.549 4.002 0.547 RESID 238 (A): CA 50.498 50.498 51.685 -1.187 RESID 238 (A): CB 18.350 18.350 17.295 1.055 RESID 238 (A): H 8.184 8.184 8.078 0.106 RESID 239 (P): HA 4.416 4.416 4.466 -0.050 RESID 239 (P): CA 62.839 62.839 62.319 0.520 RESID 239 (P): CB 32.161 32.161 32.439 -0.278 RESID 240 (V): N 119.468 119.468 119.028 0.440 RESID 240 (V): HA 4.080 4.080 3.797 0.283 RESID 240 (V): CA 61.947 61.947 63.083 -1.136 RESID 240 (V): CB 33.040 33.040 32.295 0.745 RESID 240 (V): H 8.119 8.119 8.108 0.011 RESID 241 (S): N 120.250 120.250 118.620 1.630 RESID 241 (S): HA 4.724 4.724 4.861 -0.137 RESID 241 (S): CA 56.209 56.209 56.966 -0.757 RESID 241 (S): CB 63.263 63.263 63.938 -0.675 RESID 241 (S): H 8.326 8.326 8.230 0.096 RESID 242 (P): HA 4.387 4.387 4.407 -0.020 RESID 242 (P): CA 63.127 63.127 62.870 0.257 RESID 242 (P): CB 32.107 32.107 30.849 1.258 RESID 243 (H): N 117.518 117.518 119.600 -2.082 RESID 243 (H): HA 4.689 4.689 4.209 0.480 RESID 243 (H): CA 54.072 54.072 56.807 -2.735 RESID 243 (H): CB 29.471 29.471 27.583 1.888 RESID 243 (H): H 8.297 8.297 8.307 -0.010 N HA C CA CB H RESID 177 (L): -0.573 -0.431 ----- 0.727 -1.098 0.318 RESID 178 (R): -0.231 -0.227 ----- 0.603 -1.219 -0.406 RESID 179 (Q): -0.285 -0.203 ----- 0.870 -0.855 0.314 RESID 180 (R): -2.226 -0.566 ----- 0.871 -1.065 0.197 RESID 181 (L): 0.848 -0.480 ----- 1.110 -2.108 0.178 RESID 182 (Q): 1.629 -0.226 ----- 0.191 -0.520 -0.442 RESID 183 (D): -1.289 0.033 ----- -2.024 0.040 -0.432 RESID 184 (T): 0.174 -0.178 ----- 1.130 0.687 0.239 RESID 185 (V): -0.381 0.246 ----- -0.661 2.373 0.011 RESID 186 (G): 0.219 ----- ----- 0.270 ----- -0.304 RESID 187 (L): 2.053 -0.401 ----- 1.150 -1.826 0.238 RESID 188 (C): 0.783 -0.526 ----- 1.296 0.409 -0.139 RESID 189 (F): 1.821 0.023 ----- -3.492 4.689 0.246 RESID 190 (P): ----- -0.148 ----- 0.516 -0.533 ----- RESID 191 (M): -0.605 -0.090 ----- -0.011 -0.159 -0.058 RESID 192 (R): 2.631 -0.288 ----- 0.869 -0.884 0.568 RESID 193 (T): -0.091 -0.140 ----- 0.457 -0.775 -0.396 RESID 194 (Y): -1.482 0.456 ----- -1.453 3.254 -0.634 RESID 195 (S): 4.196 0.278 ----- -1.280 1.572 -0.120 RESID 196 (K): 7.388 0.362 ----- -1.493 1.188 -0.039 RESID 197 (Q): 2.367 -0.126 ----- 0.636 -2.174 0.459 RESID 198 (S): -3.160 -0.019 ----- -0.804 1.353 -0.514 RESID 199 (K): -4.494 -0.156 ----- -0.353 -1.131 -0.148 RESID 200 (P): ----- -0.496 ----- 0.643 -0.591 ----- RESID 201 (L): 5.508 -0.581 ----- 0.401 0.578 0.047 RESID 202 (F): -3.576 -0.327 ----- -1.170 -2.149 -0.207 RESID 203 (S): -2.947 -0.226 ----- 0.347 -0.226 -0.059 RESID 204 (N): 0.390 -0.094 ----- 0.910 -1.232 0.794 RESID 205 (K): 5.215 -0.277 ----- 0.781 -0.508 -0.181 RESID 206 (R): -1.760 -0.030 ----- -0.623 0.385 -0.107 RESID 207 (K): 1.391 -0.170 ----- -0.097 0.027 -0.428 RESID 208 (I): 0.460 -0.302 ----- 1.394 -1.288 0.485 RESID 209 (H): -0.249 0.090 ----- -0.942 -2.051 0.025 RESID 210 (L): -3.458 -0.087 ----- 1.175 -0.382 0.202 RESID 211 (S): 1.409 -0.341 ----- 2.406 -0.158 0.399 RESID 212 (E): -0.554 -0.137 ----- 1.804 -0.516 0.155 RESID 213 (L): -1.692 -0.012 ----- 1.437 0.601 -0.590 RESID 214 (M): -8.523 -0.014 ----- -0.378 2.228 -0.915 RESID 215 (L): 6.519 -0.384 ----- 1.114 -0.416 -0.715 RESID 216 (E): 0.510 0.389 ----- -0.580 1.317 0.209 RESID 217 (K): 1.768 -0.173 ----- -0.644 -1.418 -0.290 RESID 218 (C): 3.371 -2.590 ----- -0.691 -0.625 -0.059 RESID 219 (P): ----- 1.224 ----- 0.989 0.339 ----- RESID 220 (F): 1.611 0.166 ----- 0.176 0.496 -0.910 RESID 221 (P): ----- -0.151 ----- -0.164 0.253 ----- RESID 222 (A): 0.787 -0.183 ----- 1.265 0.166 0.262 RESID 223 (G): -1.217 ----- ----- -0.026 ----- 0.417 RESID 224 (S): -1.064 -0.365 ----- 1.523 0.028 0.222 RESID 225 (D): 1.240 0.001 ----- 0.564 -0.529 0.194 RESID 226 (L): -0.858 -0.289 ----- 0.152 -0.794 0.065 RESID 227 (A): 0.145 -0.219 ----- -0.038 0.841 -0.093 RESID 228 (Q): -0.795 0.071 ----- -0.240 -0.201 -0.133 RESID 229 (K): -1.550 -0.063 ----- -1.128 0.303 -0.358 RESID 230 (W): -1.784 -0.147 ----- -0.246 0.525 0.001 RESID 231 (H): -1.397 0.005 ----- -0.699 -1.155 0.267 RESID 232 (L): -0.019 -0.127 ----- 0.104 -0.286 0.381 RESID 233 (I): 2.078 0.093 ----- -0.646 0.145 -0.245 RESID 234 (K): 2.271 0.562 ----- -1.814 1.281 -0.088 RESID 235 (Q): -1.331 -0.009 ----- 0.487 -2.090 -0.500 RESID 236 (H): 2.140 -0.089 ----- -0.587 -1.017 0.135 RESID 237 (T): 0.567 -0.064 ----- 0.270 0.918 -0.337 RESID 238 (A): 2.758 0.547 ----- -1.187 1.055 0.106 RESID 239 (P): ----- -0.050 ----- 0.520 -0.278 ----- RESID 240 (V): 0.440 0.283 ----- -1.136 0.745 0.011 RESID 241 (S): 1.630 -0.137 ----- -0.757 -0.675 0.096 RESID 242 (P): ----- -0.020 ----- 0.257 1.258 ----- RESID 243 (H): -2.082 0.480 ----- -2.735 1.888 -0.010 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 61 Average Difference: -0.273 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 70 Average Difference: 0.095 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 68 Average Difference: -0.011 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 66 Average Difference: 0.033 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 61 Average Difference: 0.043 +/- 0.356 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.223 0.282 RESID 176 (S): CA 57.901 57.901 58.573 -0.672 RESID 176 (S): CB 63.955 63.955 62.892 1.063 RESID 177 (L): N 124.292 124.292 121.226 3.066 RESID 177 (L): HA 4.291 4.291 4.161 0.130 RESID 177 (L): CA 55.620 55.620 55.171 0.449 RESID 177 (L): CB 42.389 42.389 40.255 2.135 RESID 177 (L): H 8.509 8.509 8.258 0.251 RESID 178 (R): N 120.240 120.240 120.797 -0.557 RESID 178 (R): HA 4.219 4.219 4.498 -0.279 RESID 178 (R): CA 56.755 56.755 55.090 1.665 RESID 178 (R): CB 30.701 30.701 28.800 1.901 RESID 178 (R): H 8.245 8.245 7.873 0.372 RESID 179 (Q): N 120.577 120.577 119.789 0.788 RESID 179 (Q): HA 4.290 4.290 4.557 -0.267 RESID 179 (Q): CA 56.618 56.618 55.483 1.135 RESID 179 (Q): CB 29.428 29.428 29.705 -0.277 RESID 179 (Q): H 8.194 8.194 8.163 0.031 RESID 180 (R): N 121.596 121.596 125.430 -3.834 RESID 180 (R): HA 4.242 4.242 4.726 -0.484 RESID 180 (R): CA 56.372 56.372 56.037 0.335 RESID 180 (R): CB 30.830 30.830 31.904 -1.074 RESID 180 (R): H 8.347 8.347 8.737 -0.390 RESID 181 (L): N 122.669 122.669 122.784 -0.115 RESID 181 (L): HA 4.246 4.246 4.887 -0.641 RESID 181 (L): CA 55.758 55.758 55.546 0.212 RESID 181 (L): CB 42.261 42.261 44.557 -2.296 RESID 181 (L): H 8.272 8.272 8.506 -0.234 RESID 182 (Q): N 119.205 119.205 119.419 -0.214 RESID 182 (Q): HA 4.242 4.242 4.257 -0.015 RESID 182 (Q): CA 56.452 56.452 55.642 0.809 RESID 182 (Q): CB 29.838 29.838 28.966 0.872 RESID 182 (Q): H 8.279 8.279 8.077 0.202 RESID 183 (D): N 120.061 120.061 122.208 -2.147 RESID 183 (D): HA 4.621 4.621 4.483 0.138 RESID 183 (D): CA 54.458 54.458 55.944 -1.486 RESID 183 (D): CB 40.744 40.744 40.948 -0.204 RESID 183 (D): H 8.182 8.182 8.578 -0.396 RESID 184 (T): N 112.892 112.892 109.852 3.040 RESID 184 (T): HA 4.288 4.288 4.332 -0.044 RESID 184 (T): CA 61.912 61.912 61.953 -0.041 RESID 184 (T): CB 69.739 69.739 70.947 -1.208 RESID 184 (T): H 7.980 7.980 7.658 0.322 RESID 185 (V): N 121.435 121.435 121.086 0.349 RESID 185 (V): HA 4.041 4.041 3.861 0.180 RESID 185 (V): CA 62.890 62.890 63.799 -0.909 RESID 185 (V): CB 32.642 32.642 31.911 0.731 RESID 185 (V): H 7.980 7.980 7.767 0.213 RESID 186 (G): N 110.923 110.923 106.679 4.244 RESID 186 (G): CA 45.424 45.424 44.737 0.687 RESID 186 (G): H 8.326 8.326 7.930 0.396 RESID 187 (L): N 120.586 120.586 121.409 -0.823 RESID 187 (L): HA 4.261 4.261 4.743 -0.482 RESID 187 (L): CA 55.351 55.351 54.728 0.623 RESID 187 (L): CB 42.624 42.624 41.931 0.694 RESID 187 (L): H 7.899 7.899 8.613 -0.714 RESID 188 (C): N 118.574 118.574 119.018 -0.444 RESID 188 (C): HA 4.374 4.374 4.112 0.262 RESID 188 (C): CA 57.984 57.984 60.195 -2.211 RESID 188 (C): CB 28.232 28.232 28.043 0.189 RESID 188 (C): H 8.089 8.089 7.879 0.210 RESID 189 (F): N 122.189 122.189 117.167 5.022 RESID 189 (F): HA 4.241 4.241 4.386 -0.145 RESID 189 (F): CA 55.932 55.932 57.984 -2.052 RESID 189 (F): CB 43.424 43.424 37.473 5.951 RESID 189 (F): H 8.158 8.158 7.927 0.231 RESID 190 (P): HA 4.386 4.386 4.414 -0.028 RESID 190 (P): CA 63.412 63.412 63.107 0.305 RESID 190 (P): CB 32.117 32.117 32.441 -0.324 RESID 191 (M): N 119.453 119.453 123.558 -4.105 RESID 191 (M): HA 4.406 4.406 4.790 -0.384 RESID 191 (M): CA 55.650 55.650 54.991 0.659 RESID 191 (M): CB 32.680 32.680 33.962 -1.282 RESID 191 (M): H 8.289 8.289 8.305 -0.016 RESID 192 (R): N 121.389 121.389 125.435 -4.046 RESID 192 (R): HA 4.261 4.261 4.709 -0.448 RESID 192 (R): CA 56.353 56.353 55.834 0.519 RESID 192 (R): CB 30.961 30.961 30.611 0.350 RESID 192 (R): H 8.240 8.240 8.510 -0.270 RESID 193 (T): N 114.176 114.176 115.572 -1.396 RESID 193 (T): HA 4.256 4.256 4.603 -0.347 RESID 193 (T): CA 61.472 61.472 62.022 -0.550 RESID 193 (T): CB 69.863 69.863 69.729 0.134 RESID 193 (T): H 7.986 7.986 8.601 -0.615 RESID 194 (Y): N 121.471 121.471 123.776 -2.305 RESID 194 (Y): HA 4.571 4.571 4.129 0.442 RESID 194 (Y): CA 57.694 57.694 59.230 -1.536 RESID 194 (Y): CB 39.137 39.137 37.533 1.604 RESID 194 (Y): H 8.156 8.156 8.751 -0.595 RESID 195 (S): N 116.763 116.763 115.955 0.808 RESID 195 (S): HA 4.370 4.370 4.303 0.067 RESID 195 (S): CA 58.098 58.098 61.112 -3.014 RESID 195 (S): CB 63.873 63.873 62.775 1.099 RESID 195 (S): H 8.122 8.122 8.489 -0.367 RESID 196 (K): N 122.606 122.606 121.478 1.128 RESID 196 (K): HA 4.240 4.240 4.287 -0.047 RESID 196 (K): CA 56.804 56.804 55.779 1.025 RESID 196 (K): CB 33.055 33.055 31.363 1.692 RESID 196 (K): H 8.271 8.271 8.057 0.214 RESID 197 (Q): N 120.211 120.211 117.186 3.025 RESID 197 (Q): HA 4.315 4.315 3.959 0.356 RESID 197 (Q): CA 55.905 55.905 56.285 -0.380 RESID 197 (Q): CB 29.625 29.625 25.970 3.655 RESID 197 (Q): H 8.242 8.242 7.771 0.471 RESID 198 (S): N 116.874 116.874 113.044 3.830 RESID 198 (S): HA 4.378 4.378 3.578 0.800 RESID 198 (S): CA 58.228 58.228 59.006 -0.778 RESID 198 (S): CB 63.859 63.859 62.703 1.156 RESID 198 (S): H 8.231 8.231 8.007 0.224 RESID 199 (K): N 123.213 123.213 121.094 2.119 RESID 199 (K): HA 4.555 4.555 4.664 -0.109 RESID 199 (K): CA 54.311 54.311 53.918 0.393 RESID 199 (K): CB 32.707 32.707 32.841 -0.134 RESID 199 (K): H 8.165 8.165 8.157 0.008 RESID 200 (P): HA 4.302 4.302 4.535 -0.233 RESID 200 (P): CA 62.922 62.922 62.782 0.140 RESID 200 (P): CB 32.036 32.036 32.504 -0.468 RESID 201 (L): N 121.543 121.543 117.173 4.370 RESID 201 (L): HA 4.194 4.194 4.652 -0.458 RESID 201 (L): CA 55.166 55.166 54.825 0.341 RESID 201 (L): CB 42.593 42.593 43.050 -0.457 RESID 201 (L): H 8.155 8.155 8.144 0.011 RESID 202 (F): N 119.250 119.250 123.083 -3.833 RESID 202 (F): HA 4.618 4.618 4.987 -0.369 RESID 202 (F): CA 57.263 57.263 58.488 -1.225 RESID 202 (F): CB 39.654 39.654 41.746 -2.092 RESID 202 (F): H 8.067 8.067 8.281 -0.214 RESID 203 (S): N 116.041 116.041 117.275 -1.234 RESID 203 (S): HA 4.373 4.373 4.534 -0.161 RESID 203 (S): CA 58.103 58.103 58.779 -0.676 RESID 203 (S): CB 63.765 63.765 64.615 -0.850 RESID 203 (S): H 8.124 8.124 8.596 -0.472 RESID 204 (N): N 120.480 120.480 120.327 0.153 RESID 204 (N): HA 4.628 4.628 4.879 -0.251 RESID 204 (N): CA 53.271 53.271 53.669 -0.397 RESID 204 (N): CB 38.788 38.788 38.308 0.480 RESID 204 (N): H 8.367 8.367 8.494 -0.127 RESID 205 (K): N 120.331 120.331 120.172 0.159 RESID 205 (K): HA 4.222 4.222 4.442 -0.220 RESID 205 (K): CA 56.682 56.682 56.875 -0.193 RESID 205 (K): CB 32.864 32.864 33.586 -0.722 RESID 205 (K): H 8.124 8.124 8.278 -0.154 RESID 206 (R): N 120.922 120.922 120.571 0.351 RESID 206 (R): HA 4.214 4.214 4.578 -0.364 RESID 206 (R): CA 56.345 56.345 55.833 0.512 RESID 206 (R): CB 30.697 30.697 31.663 -0.966 RESID 206 (R): H 8.045 8.045 8.141 -0.096 RESID 207 (K): N 122.214 122.214 120.237 1.977 RESID 207 (K): HA 4.235 4.235 4.089 0.146 RESID 207 (K): CA 56.151 56.151 56.209 -0.058 RESID 207 (K): CB 33.174 33.174 32.104 1.070 RESID 207 (K): H 8.190 8.190 8.550 -0.360 RESID 208 (I): N 121.192 121.192 120.294 0.898 RESID 208 (I): HA 4.043 4.043 3.992 0.051 RESID 208 (I): CA 61.215 61.215 61.951 -0.736 RESID 208 (I): CB 38.635 38.635 38.556 0.079 RESID 208 (I): H 8.108 8.108 8.078 0.030 RESID 209 (H): N 123.241 123.241 123.613 -0.372 RESID 209 (H): HA 4.758 4.758 4.806 -0.048 RESID 209 (H): CA 55.061 55.061 56.040 -0.979 RESID 209 (H): CB 29.235 29.235 31.013 -1.778 RESID 209 (H): H 8.777 8.777 8.731 0.046 RESID 210 (L): N 124.314 124.314 124.932 -0.618 RESID 210 (L): HA 4.173 4.173 4.282 -0.109 RESID 210 (L): CA 57.105 57.105 56.074 1.031 RESID 210 (L): CB 41.970 41.970 42.178 -0.208 RESID 210 (L): H 8.632 8.632 8.719 -0.087 RESID 211 (S): N 113.580 113.580 108.800 4.780 RESID 211 (S): HA 4.218 4.218 4.279 -0.061 RESID 211 (S): CA 59.648 59.648 56.163 3.485 RESID 211 (S): CB 62.789 62.789 63.438 -0.649 RESID 211 (S): H 8.449 8.449 7.732 0.717 RESID 212 (E): N 120.551 120.551 123.994 -3.443 RESID 212 (E): HA 4.209 4.209 4.154 0.055 RESID 212 (E): CA 57.535 57.535 57.358 0.177 RESID 212 (E): CB 29.760 29.760 30.386 -0.625 RESID 212 (E): H 7.916 7.916 7.745 0.171 RESID 213 (L): N 120.474 120.474 122.924 -2.450 RESID 213 (L): HA 4.188 4.188 4.654 -0.466 RESID 213 (L): CA 56.455 56.455 54.953 1.502 RESID 213 (L): CB 42.284 42.284 43.495 -1.211 RESID 213 (L): H 7.918 7.918 7.921 -0.003 RESID 214 (M): N 116.728 116.728 118.104 -1.376 RESID 214 (M): HA 4.373 4.373 4.845 -0.472 RESID 214 (M): CA 55.583 55.583 55.100 0.483 RESID 214 (M): CB 32.313 32.313 35.495 -3.182 RESID 214 (M): H 7.804 7.804 8.202 -0.398 RESID 215 (L): N 120.281 120.281 117.603 2.678 RESID 215 (L): HA 4.305 4.305 4.713 -0.408 RESID 215 (L): CA 55.333 55.333 56.874 -1.541 RESID 215 (L): CB 42.834 42.834 42.944 -0.110 RESID 215 (L): H 7.506 7.506 8.364 -0.858 RESID 216 (E): N 118.711 118.711 121.623 -2.912 RESID 216 (E): HA 4.291 4.291 4.529 -0.238 RESID 216 (E): CA 56.896 56.896 56.365 0.531 RESID 216 (E): CB 29.952 29.952 27.694 2.258 RESID 216 (E): H 8.204 8.204 8.716 -0.512 RESID 217 (K): N 119.136 119.136 120.657 -1.521 RESID 217 (K): HA 4.334 4.334 4.631 -0.297 RESID 217 (K): CA 54.685 54.685 55.462 -0.777 RESID 217 (K): CB 33.689 33.689 35.726 -2.037 RESID 217 (K): H 7.816 7.816 7.992 -0.176 RESID 218 (C): N 124.106 124.106 120.548 3.558 RESID 218 (C): HA 2.313 2.313 4.793 -2.480 RESID 218 (C): CA 55.720 55.720 55.624 0.096 RESID 218 (C): CB 27.989 27.989 26.935 1.054 RESID 218 (C): H 8.269 8.269 8.490 -0.221 RESID 219 (P): HA 4.191 4.191 3.410 0.781 RESID 219 (P): CA 62.954 62.954 62.342 0.612 RESID 219 (P): CB 31.379 31.379 31.584 -0.205 RESID 220 (F): N 119.568 119.568 117.983 1.585 RESID 220 (F): HA 4.930 4.930 4.720 0.210 RESID 220 (F): CA 54.738 54.738 55.492 -0.754 RESID 220 (F): CB 39.808 39.808 39.976 -0.168 RESID 220 (F): H 6.963 6.963 7.845 -0.882 RESID 221 (P): HA 4.290 4.290 4.405 -0.115 RESID 221 (P): CA 62.727 62.727 62.547 0.180 RESID 221 (P): CB 32.251 32.251 32.110 0.141 RESID 222 (A): N 127.256 127.256 124.113 3.143 RESID 222 (A): HA 4.047 4.047 4.158 -0.111 RESID 222 (A): CA 53.784 53.784 53.475 0.309 RESID 222 (A): CB 18.266 18.266 18.603 -0.337 RESID 222 (A): H 8.718 8.718 8.439 0.279 RESID 223 (G): N 109.449 109.449 112.866 -3.417 RESID 223 (G): CA 45.368 45.368 44.957 0.411 RESID 223 (G): H 8.825 8.825 8.550 0.275 RESID 224 (S): N 114.200 114.200 118.375 -4.175 RESID 224 (S): HA 4.444 4.444 4.468 -0.024 RESID 224 (S): CA 58.172 58.172 59.327 -1.155 RESID 224 (S): CB 65.665 65.665 63.647 2.018 RESID 224 (S): H 7.865 7.865 7.949 -0.084 RESID 225 (D): N 122.800 122.800 126.462 -3.662 RESID 225 (D): HA 4.349 4.349 4.406 -0.057 RESID 225 (D): CA 57.200 57.200 57.048 0.152 RESID 225 (D): CB 40.259 40.259 41.011 -0.752 RESID 225 (D): H 8.904 8.904 9.018 -0.114 RESID 226 (L): N 117.962 117.962 118.649 -0.687 RESID 226 (L): HA 3.751 3.751 3.914 -0.163 RESID 226 (L): CA 57.402 57.402 56.850 0.552 RESID 226 (L): CB 40.438 40.438 40.654 -0.216 RESID 226 (L): H 8.011 8.011 7.874 0.137 RESID 227 (A): N 120.417 120.417 121.618 -1.201 RESID 227 (A): HA 4.056 4.056 4.320 -0.264 RESID 227 (A): CA 55.382 55.382 55.009 0.373 RESID 227 (A): CB 19.009 19.009 18.461 0.548 RESID 227 (A): H 7.669 7.669 8.181 -0.512 RESID 228 (Q): N 118.234 118.234 119.648 -1.414 RESID 228 (Q): HA 4.228 4.228 4.089 0.139 RESID 228 (Q): CA 58.890 58.890 58.916 -0.026 RESID 228 (Q): CB 28.414 28.414 28.686 -0.272 RESID 228 (Q): H 7.995 7.995 7.863 0.132 RESID 229 (K): N 118.957 118.957 119.857 -0.900 RESID 229 (K): HA 4.017 4.017 4.096 -0.079 RESID 229 (K): CA 58.993 58.993 59.113 -0.120 RESID 229 (K): CB 32.762 32.762 32.085 0.677 RESID 229 (K): H 7.961 7.961 7.989 -0.028 RESID 230 (W): N 120.011 120.011 121.713 -1.702 RESID 230 (W): HA 4.077 4.077 4.318 -0.241 RESID 230 (W): CA 61.572 61.572 61.957 -0.385 RESID 230 (W): CB 30.023 30.023 29.198 0.825 RESID 230 (W): H 8.362 8.362 8.289 0.073 RESID 231 (H): N 114.262 114.262 116.332 -2.070 RESID 231 (H): HA 4.206 4.206 3.894 0.312 RESID 231 (H): CA 59.038 59.038 60.277 -1.239 RESID 231 (H): CB 28.578 28.578 29.665 -1.087 RESID 231 (H): H 8.338 8.338 8.251 0.087 RESID 232 (L): N 119.648 119.648 120.458 -0.810 RESID 232 (L): HA 4.089 4.089 4.064 0.025 RESID 232 (L): CA 57.295 57.295 57.603 -0.308 RESID 232 (L): CB 42.318 42.318 42.277 0.041 RESID 232 (L): H 7.876 7.876 7.710 0.166 RESID 233 (I): N 118.927 118.927 113.962 4.965 RESID 233 (I): HA 3.777 3.777 3.891 -0.114 RESID 233 (I): CA 63.255 63.255 61.478 1.777 RESID 233 (I): CB 38.340 38.340 36.276 2.064 RESID 233 (I): H 7.891 7.891 7.183 0.708 RESID 234 (K): N 120.681 120.681 120.501 0.180 RESID 234 (K): HA 3.864 3.864 3.736 0.128 RESID 234 (K): CA 57.053 57.053 55.835 1.218 RESID 234 (K): CB 31.715 31.715 32.771 -1.056 RESID 234 (K): H 7.856 7.856 7.085 0.771 RESID 235 (Q): N 117.217 117.217 121.424 -4.207 RESID 235 (Q): HA 4.134 4.134 3.940 0.194 RESID 235 (Q): CA 56.436 56.436 56.784 -0.348 RESID 235 (Q): CB 29.204 29.204 27.052 2.152 RESID 235 (Q): H 7.783 7.783 8.414 -0.631 RESID 236 (H): N 116.811 116.811 121.035 -4.224 RESID 236 (H): HA 4.667 4.667 4.552 0.115 RESID 236 (H): CA 54.740 54.740 55.368 -0.628 RESID 236 (H): CB 28.918 28.918 30.794 -1.876 RESID 236 (H): H 8.036 8.036 7.806 0.230 RESID 237 (T): N 114.129 114.129 115.179 -1.050 RESID 237 (T): HA 4.285 4.285 4.585 -0.300 RESID 237 (T): CA 61.844 61.844 61.986 -0.142 RESID 237 (T): CB 69.923 69.923 69.728 0.195 RESID 237 (T): H 7.886 7.886 8.124 -0.238 RESID 238 (A): N 127.265 127.265 127.322 -0.057 RESID 238 (A): HA 4.549 4.549 4.080 0.469 RESID 238 (A): CA 50.498 50.498 51.938 -1.440 RESID 238 (A): CB 18.350 18.350 17.949 0.401 RESID 238 (A): H 8.184 8.184 8.575 -0.391 RESID 239 (P): HA 4.416 4.416 4.506 -0.090 RESID 239 (P): CA 62.839 62.839 62.347 0.492 RESID 239 (P): CB 32.161 32.161 32.366 -0.205 RESID 240 (V): N 119.468 119.468 116.203 3.265 RESID 240 (V): HA 4.080 4.080 4.220 -0.140 RESID 240 (V): CA 61.947 61.947 62.380 -0.433 RESID 240 (V): CB 33.040 33.040 32.461 0.579 RESID 240 (V): H 8.119 8.119 8.083 0.036 RESID 241 (S): N 120.250 120.250 116.449 3.801 RESID 241 (S): HA 4.724 4.724 4.718 0.006 RESID 241 (S): CA 56.209 56.209 57.049 -0.840 RESID 241 (S): CB 63.263 63.263 63.654 -0.391 RESID 241 (S): H 8.326 8.326 8.433 -0.107 RESID 242 (P): HA 4.387 4.387 4.698 -0.311 RESID 242 (P): CA 63.127 63.127 63.122 0.005 RESID 242 (P): CB 32.107 32.107 31.753 0.354 RESID 243 (H): N 117.518 117.518 121.932 -4.414 RESID 243 (H): HA 4.689 4.689 4.330 0.359 RESID 243 (H): CA 54.072 54.072 57.240 -3.168 RESID 243 (H): CB 29.471 29.471 30.656 -1.185 RESID 243 (H): H 8.297 8.297 8.920 -0.623 N HA C CA CB H RESID 177 (L): 3.066 0.130 ----- 0.449 2.135 0.251 RESID 178 (R): -0.557 -0.279 ----- 1.665 1.901 0.372 RESID 179 (Q): 0.788 -0.267 ----- 1.135 -0.277 0.031 RESID 180 (R): -3.834 -0.484 ----- 0.335 -1.074 -0.390 RESID 181 (L): -0.115 -0.641 ----- 0.212 -2.296 -0.234 RESID 182 (Q): -0.214 -0.015 ----- 0.809 0.872 0.202 RESID 183 (D): -2.147 0.138 ----- -1.486 -0.204 -0.396 RESID 184 (T): 3.040 -0.044 ----- -0.041 -1.208 0.322 RESID 185 (V): 0.349 0.180 ----- -0.909 0.731 0.213 RESID 186 (G): 4.244 ----- ----- 0.687 ----- 0.396 RESID 187 (L): -0.823 -0.482 ----- 0.623 0.694 -0.714 RESID 188 (C): -0.444 0.262 ----- -2.211 0.189 0.210 RESID 189 (F): 5.022 -0.145 ----- -2.052 5.951 0.231 RESID 190 (P): ----- -0.028 ----- 0.305 -0.324 ----- RESID 191 (M): -4.105 -0.384 ----- 0.659 -1.282 -0.016 RESID 192 (R): -4.046 -0.448 ----- 0.519 0.350 -0.270 RESID 193 (T): -1.396 -0.347 ----- -0.550 0.134 -0.615 RESID 194 (Y): -2.305 0.442 ----- -1.536 1.604 -0.595 RESID 195 (S): 0.808 0.067 ----- -3.014 1.099 -0.367 RESID 196 (K): 1.128 -0.047 ----- 1.025 1.692 0.214 RESID 197 (Q): 3.025 0.356 ----- -0.380 3.655 0.471 RESID 198 (S): 3.830 0.800 ----- -0.778 1.156 0.224 RESID 199 (K): 2.119 -0.109 ----- 0.393 -0.134 0.008 RESID 200 (P): ----- -0.233 ----- 0.140 -0.468 ----- RESID 201 (L): 4.370 -0.458 ----- 0.341 -0.457 0.011 RESID 202 (F): -3.833 -0.369 ----- -1.225 -2.092 -0.214 RESID 203 (S): -1.234 -0.161 ----- -0.676 -0.850 -0.472 RESID 204 (N): 0.153 -0.251 ----- -0.397 0.480 -0.127 RESID 205 (K): 0.159 -0.220 ----- -0.193 -0.722 -0.154 RESID 206 (R): 0.351 -0.364 ----- 0.512 -0.966 -0.096 RESID 207 (K): 1.977 0.146 ----- -0.058 1.070 -0.360 RESID 208 (I): 0.898 0.051 ----- -0.736 0.079 0.030 RESID 209 (H): -0.372 -0.048 ----- -0.979 -1.778 0.046 RESID 210 (L): -0.618 -0.109 ----- 1.031 -0.208 -0.087 RESID 211 (S): 4.780 -0.061 ----- 3.485 -0.649 0.717 RESID 212 (E): -3.443 0.055 ----- 0.177 -0.625 0.171 RESID 213 (L): -2.450 -0.466 ----- 1.502 -1.211 -0.003 RESID 214 (M): -1.376 -0.472 ----- 0.483 -3.182 -0.398 RESID 215 (L): 2.678 -0.408 ----- -1.541 -0.110 -0.858 RESID 216 (E): -2.912 -0.238 ----- 0.531 2.258 -0.512 RESID 217 (K): -1.521 -0.297 ----- -0.777 -2.037 -0.176 RESID 218 (C): 3.558 -2.480 ----- 0.096 1.054 -0.221 RESID 219 (P): ----- 0.781 ----- 0.612 -0.205 ----- RESID 220 (F): 1.585 0.210 ----- -0.754 -0.168 -0.882 RESID 221 (P): ----- -0.115 ----- 0.180 0.141 ----- RESID 222 (A): 3.143 -0.111 ----- 0.309 -0.337 0.279 RESID 223 (G): -3.417 ----- ----- 0.411 ----- 0.275 RESID 224 (S): -4.175 -0.024 ----- -1.155 2.018 -0.084 RESID 225 (D): -3.662 -0.057 ----- 0.152 -0.752 -0.114 RESID 226 (L): -0.687 -0.163 ----- 0.552 -0.216 0.137 RESID 227 (A): -1.201 -0.264 ----- 0.373 0.548 -0.512 RESID 228 (Q): -1.414 0.139 ----- -0.026 -0.272 0.132 RESID 229 (K): -0.900 -0.079 ----- -0.120 0.677 -0.028 RESID 230 (W): -1.702 -0.241 ----- -0.385 0.825 0.073 RESID 231 (H): -2.070 0.312 ----- -1.239 -1.087 0.087 RESID 232 (L): -0.810 0.025 ----- -0.308 0.041 0.166 RESID 233 (I): 4.965 -0.114 ----- 1.777 2.064 0.708 RESID 234 (K): 0.180 0.128 ----- 1.218 -1.056 0.771 RESID 235 (Q): -4.207 0.194 ----- -0.348 2.152 -0.631 RESID 236 (H): -4.224 0.115 ----- -0.628 -1.876 0.230 RESID 237 (T): -1.050 -0.300 ----- -0.142 0.195 -0.238 RESID 238 (A): -0.057 0.469 ----- -1.440 0.401 -0.391 RESID 239 (P): ----- -0.090 ----- 0.492 -0.205 ----- RESID 240 (V): 3.265 -0.140 ----- -0.433 0.579 0.036 RESID 241 (S): 3.801 0.006 ----- -0.840 -0.391 -0.107 RESID 242 (P): ----- -0.311 ----- 0.005 0.354 ----- RESID 243 (H): -4.414 0.359 ----- -3.168 -1.185 -0.623 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 61 Average Difference: 0.139 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 70 Average Difference: 0.103 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 68 Average Difference: 0.118 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 66 Average Difference: -0.125 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 61 Average Difference: 0.063 +/- 0.370 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.761 -0.256 RESID 176 (S): CA 57.901 57.901 58.071 -0.170 RESID 176 (S): CB 63.955 63.955 63.955 0.000 RESID 177 (L): N 124.292 124.292 124.119 0.173 RESID 177 (L): HA 4.291 4.291 4.806 -0.515 RESID 177 (L): CA 55.620 55.620 54.571 1.049 RESID 177 (L): CB 42.389 42.389 44.164 -1.776 RESID 177 (L): H 8.509 8.509 8.086 0.423 RESID 178 (R): N 120.240 120.240 119.759 0.481 RESID 178 (R): HA 4.219 4.219 4.426 -0.207 RESID 178 (R): CA 56.755 56.755 55.620 1.135 RESID 178 (R): CB 30.701 30.701 30.785 -0.084 RESID 178 (R): H 8.245 8.245 8.540 -0.295 RESID 179 (Q): N 120.577 120.577 119.422 1.155 RESID 179 (Q): HA 4.290 4.290 4.065 0.225 RESID 179 (Q): CA 56.618 56.618 56.824 -0.206 RESID 179 (Q): CB 29.428 29.428 27.753 1.675 RESID 179 (Q): H 8.194 8.194 8.105 0.089 RESID 180 (R): N 121.596 121.596 121.496 0.100 RESID 180 (R): HA 4.242 4.242 4.506 -0.264 RESID 180 (R): CA 56.372 56.372 55.383 0.989 RESID 180 (R): CB 30.830 30.830 31.995 -1.165 RESID 180 (R): H 8.347 8.347 8.248 0.099 RESID 181 (L): N 122.669 122.669 116.429 6.240 RESID 181 (L): HA 4.246 4.246 4.690 -0.444 RESID 181 (L): CA 55.758 55.758 54.617 1.141 RESID 181 (L): CB 42.261 42.261 41.907 0.354 RESID 181 (L): H 8.272 8.272 8.341 -0.069 RESID 182 (Q): N 119.205 119.205 119.074 0.131 RESID 182 (Q): HA 4.242 4.242 4.522 -0.280 RESID 182 (Q): CA 56.452 56.452 55.486 0.966 RESID 182 (Q): CB 29.838 29.838 28.726 1.112 RESID 182 (Q): H 8.279 8.279 8.032 0.247 RESID 183 (D): N 120.061 120.061 122.712 -2.651 RESID 183 (D): HA 4.621 4.621 4.787 -0.166 RESID 183 (D): CA 54.458 54.458 55.156 -0.698 RESID 183 (D): CB 40.744 40.744 43.151 -2.407 RESID 183 (D): H 8.182 8.182 8.791 -0.609 RESID 184 (T): N 112.892 112.892 113.987 -1.095 RESID 184 (T): HA 4.288 4.288 4.580 -0.292 RESID 184 (T): CA 61.912 61.912 61.411 0.501 RESID 184 (T): CB 69.739 69.739 68.313 1.426 RESID 184 (T): H 7.980 7.980 7.889 0.091 RESID 185 (V): N 121.435 121.435 120.517 0.918 RESID 185 (V): HA 4.041 4.041 3.977 0.064 RESID 185 (V): CA 62.890 62.890 62.508 0.382 RESID 185 (V): CB 32.642 32.642 31.633 1.009 RESID 185 (V): H 7.980 7.980 8.086 -0.106 RESID 186 (G): N 110.923 110.923 108.774 2.149 RESID 186 (G): CA 45.424 45.424 45.163 0.261 RESID 186 (G): H 8.326 8.326 7.831 0.495 RESID 187 (L): N 120.586 120.586 119.862 0.724 RESID 187 (L): HA 4.261 4.261 4.088 0.173 RESID 187 (L): CA 55.351 55.351 55.621 -0.270 RESID 187 (L): CB 42.624 42.624 41.914 0.710 RESID 187 (L): H 7.899 7.899 8.592 -0.693 RESID 188 (C): N 118.574 118.574 115.515 3.059 RESID 188 (C): HA 4.374 4.374 4.487 -0.113 RESID 188 (C): CA 57.984 57.984 59.001 -1.017 RESID 188 (C): CB 28.232 28.232 28.205 0.027 RESID 188 (C): H 8.089 8.089 7.977 0.112 RESID 189 (F): N 122.189 122.189 123.116 -0.927 RESID 189 (F): HA 4.241 4.241 4.760 -0.519 RESID 189 (F): CA 55.932 55.932 55.361 0.571 RESID 189 (F): CB 43.424 43.424 39.167 4.257 RESID 189 (F): H 8.158 8.158 8.027 0.131 RESID 190 (P): HA 4.386 4.386 4.500 -0.114 RESID 190 (P): CA 63.412 63.412 63.548 -0.136 RESID 190 (P): CB 32.117 32.117 30.858 1.259 RESID 191 (M): N 119.453 119.453 122.709 -3.256 RESID 191 (M): HA 4.406 4.406 4.895 -0.489 RESID 191 (M): CA 55.650 55.650 54.477 1.173 RESID 191 (M): CB 32.680 32.680 34.933 -2.253 RESID 191 (M): H 8.289 8.289 7.977 0.312 RESID 192 (R): N 121.389 121.389 120.692 0.697 RESID 192 (R): HA 4.261 4.261 4.501 -0.240 RESID 192 (R): CA 56.353 56.353 56.627 -0.274 RESID 192 (R): CB 30.961 30.961 30.581 0.380 RESID 192 (R): H 8.240 8.240 8.944 -0.704 RESID 193 (T): N 114.176 114.176 114.050 0.126 RESID 193 (T): HA 4.256 4.256 4.121 0.135 RESID 193 (T): CA 61.472 61.472 62.577 -1.105 RESID 193 (T): CB 69.863 69.863 68.916 0.947 RESID 193 (T): H 7.986 7.986 8.236 -0.250 RESID 194 (Y): N 121.471 121.471 123.010 -1.539 RESID 194 (Y): HA 4.571 4.571 4.614 -0.043 RESID 194 (Y): CA 57.694 57.694 57.878 -0.184 RESID 194 (Y): CB 39.137 39.137 39.508 -0.371 RESID 194 (Y): H 8.156 8.156 8.381 -0.225 RESID 195 (S): N 116.763 116.763 115.872 0.891 RESID 195 (S): HA 4.370 4.370 4.432 -0.062 RESID 195 (S): CA 58.098 58.098 60.217 -2.119 RESID 195 (S): CB 63.873 63.873 63.325 0.548 RESID 195 (S): H 8.122 8.122 8.313 -0.191 RESID 196 (K): N 122.606 122.606 120.523 2.083 RESID 196 (K): HA 4.240 4.240 4.457 -0.217 RESID 196 (K): CA 56.804 56.804 55.898 0.907 RESID 196 (K): CB 33.055 33.055 33.394 -0.339 RESID 196 (K): H 8.271 8.271 7.552 0.719 RESID 197 (Q): N 120.211 120.211 123.173 -2.962 RESID 197 (Q): HA 4.315 4.315 4.026 0.289 RESID 197 (Q): CA 55.905 55.905 56.512 -0.607 RESID 197 (Q): CB 29.625 29.625 28.730 0.895 RESID 197 (Q): H 8.242 8.242 8.718 -0.476 RESID 198 (S): N 116.874 116.874 117.880 -1.006 RESID 198 (S): HA 4.378 4.378 3.992 0.386 RESID 198 (S): CA 58.228 58.228 58.672 -0.444 RESID 198 (S): CB 63.859 63.859 61.573 2.286 RESID 198 (S): H 8.231 8.231 8.408 -0.177 RESID 199 (K): N 123.213 123.213 120.989 2.224 RESID 199 (K): HA 4.555 4.555 4.501 0.054 RESID 199 (K): CA 54.311 54.311 54.119 0.192 RESID 199 (K): CB 32.707 32.707 34.057 -1.351 RESID 199 (K): H 8.165 8.165 7.478 0.687 RESID 200 (P): HA 4.302 4.302 4.539 -0.237 RESID 200 (P): CA 62.922 62.922 62.839 0.083 RESID 200 (P): CB 32.036 32.036 32.565 -0.529 RESID 201 (L): N 121.543 121.543 119.145 2.398 RESID 201 (L): HA 4.194 4.194 4.460 -0.266 RESID 201 (L): CA 55.166 55.166 54.726 0.440 RESID 201 (L): CB 42.593 42.593 42.491 0.102 RESID 201 (L): H 8.155 8.155 8.155 0.000 RESID 202 (F): N 119.250 119.250 120.652 -1.402 RESID 202 (F): HA 4.618 4.618 4.767 -0.149 RESID 202 (F): CA 57.263 57.263 57.916 -0.653 RESID 202 (F): CB 39.654 39.654 41.531 -1.877 RESID 202 (F): H 8.067 8.067 7.738 0.329 RESID 203 (S): N 116.041 116.041 117.986 -1.945 RESID 203 (S): HA 4.373 4.373 4.536 -0.163 RESID 203 (S): CA 58.103 58.103 57.517 0.586 RESID 203 (S): CB 63.765 63.765 64.505 -0.740 RESID 203 (S): H 8.124 8.124 8.337 -0.213 RESID 204 (N): N 120.480 120.480 118.353 2.127 RESID 204 (N): HA 4.628 4.628 4.876 -0.248 RESID 204 (N): CA 53.271 53.271 53.152 0.119 RESID 204 (N): CB 38.788 38.788 40.666 -1.878 RESID 204 (N): H 8.367 8.367 7.999 0.368 RESID 205 (K): N 120.331 120.331 122.048 -1.717 RESID 205 (K): HA 4.222 4.222 4.543 -0.321 RESID 205 (K): CA 56.682 56.682 56.689 -0.007 RESID 205 (K): CB 32.864 32.864 33.599 -0.735 RESID 205 (K): H 8.124 8.124 8.827 -0.703 RESID 206 (R): N 120.922 120.922 121.748 -0.826 RESID 206 (R): HA 4.214 4.214 4.473 -0.259 RESID 206 (R): CA 56.345 56.345 56.136 0.209 RESID 206 (R): CB 30.697 30.697 31.223 -0.526 RESID 206 (R): H 8.045 8.045 8.031 0.014 RESID 207 (K): N 122.214 122.214 120.490 1.724 RESID 207 (K): HA 4.235 4.235 4.517 -0.282 RESID 207 (K): CA 56.151 56.151 55.733 0.417 RESID 207 (K): CB 33.174 33.174 33.151 0.022 RESID 207 (K): H 8.190 8.190 8.471 -0.281 RESID 208 (I): N 121.192 121.192 118.589 2.603 RESID 208 (I): HA 4.043 4.043 4.548 -0.505 RESID 208 (I): CA 61.215 61.215 59.583 1.632 RESID 208 (I): CB 38.635 38.635 39.961 -1.326 RESID 208 (I): H 8.108 8.108 7.789 0.319 RESID 209 (H): N 123.241 123.241 123.762 -0.521 RESID 209 (H): HA 4.758 4.758 4.552 0.206 RESID 209 (H): CA 55.061 55.061 57.496 -2.436 RESID 209 (H): CB 29.235 29.235 31.724 -2.489 RESID 209 (H): H 8.777 8.777 9.275 -0.498 RESID 210 (L): N 124.314 124.314 119.929 4.385 RESID 210 (L): HA 4.173 4.173 4.154 0.019 RESID 210 (L): CA 57.105 57.105 57.284 -0.179 RESID 210 (L): CB 41.970 41.970 42.238 -0.268 RESID 210 (L): H 8.632 8.632 8.753 -0.121 RESID 211 (S): N 113.580 113.580 111.620 1.960 RESID 211 (S): HA 4.218 4.218 4.450 -0.232 RESID 211 (S): CA 59.648 59.648 58.657 0.991 RESID 211 (S): CB 62.789 62.789 64.367 -1.578 RESID 211 (S): H 8.449 8.449 8.049 0.400 RESID 212 (E): N 120.551 120.551 119.007 1.544 RESID 212 (E): HA 4.209 4.209 3.657 0.552 RESID 212 (E): CA 57.535 57.535 57.242 0.293 RESID 212 (E): CB 29.760 29.760 28.308 1.452 RESID 212 (E): H 7.916 7.916 8.481 -0.565 RESID 213 (L): N 120.474 120.474 117.260 3.214 RESID 213 (L): HA 4.188 4.188 4.423 -0.235 RESID 213 (L): CA 56.455 56.455 55.232 1.223 RESID 213 (L): CB 42.284 42.284 44.313 -2.029 RESID 213 (L): H 7.918 7.918 7.509 0.409 RESID 214 (M): N 116.728 116.728 125.364 -8.636 RESID 214 (M): HA 4.373 4.373 4.599 -0.226 RESID 214 (M): CA 55.583 55.583 55.832 -0.249 RESID 214 (M): CB 32.313 32.313 33.633 -1.320 RESID 214 (M): H 7.804 7.804 8.619 -0.815 RESID 215 (L): N 120.281 120.281 116.792 3.489 RESID 215 (L): HA 4.305 4.305 4.560 -0.255 RESID 215 (L): CA 55.333 55.333 55.014 0.319 RESID 215 (L): CB 42.834 42.834 42.146 0.688 RESID 215 (L): H 7.506 7.506 7.439 0.067 RESID 216 (E): N 118.711 118.711 116.711 2.000 RESID 216 (E): HA 4.291 4.291 3.967 0.324 RESID 216 (E): CA 56.896 56.896 57.781 -0.885 RESID 216 (E): CB 29.952 29.952 28.547 1.405 RESID 216 (E): H 8.204 8.204 8.465 -0.261 RESID 217 (K): N 119.136 119.136 119.327 -0.191 RESID 217 (K): HA 4.334 4.334 4.577 -0.243 RESID 217 (K): CA 54.685 54.685 55.065 -0.380 RESID 217 (K): CB 33.689 33.689 33.947 -0.258 RESID 217 (K): H 7.816 7.816 7.943 -0.127 RESID 218 (C): N 124.106 124.106 120.833 3.273 RESID 218 (C): HA 2.313 2.313 4.550 -2.237 RESID 218 (C): CA 55.720 55.720 56.982 -1.262 RESID 218 (C): CB 27.989 27.989 26.800 1.189 RESID 218 (C): H 8.269 8.269 8.592 -0.323 RESID 219 (P): HA 4.191 4.191 2.717 1.474 RESID 219 (P): CA 62.954 62.954 61.887 1.067 RESID 219 (P): CB 31.379 31.379 31.267 0.112 RESID 220 (F): N 119.568 119.568 118.453 1.115 RESID 220 (F): HA 4.930 4.930 4.711 0.219 RESID 220 (F): CA 54.738 54.738 55.218 -0.479 RESID 220 (F): CB 39.808 39.808 38.822 0.986 RESID 220 (F): H 6.963 6.963 7.921 -0.958 RESID 221 (P): HA 4.290 4.290 4.365 -0.075 RESID 221 (P): CA 62.727 62.727 62.235 0.492 RESID 221 (P): CB 32.251 32.251 32.225 0.026 RESID 222 (A): N 127.256 127.256 123.186 4.070 RESID 222 (A): HA 4.047 4.047 4.202 -0.155 RESID 222 (A): CA 53.784 53.784 52.693 1.091 RESID 222 (A): CB 18.266 18.266 17.478 0.788 RESID 222 (A): H 8.718 8.718 8.476 0.242 RESID 223 (G): N 109.449 109.449 108.924 0.525 RESID 223 (G): CA 45.368 45.368 45.546 -0.178 RESID 223 (G): H 8.825 8.825 8.342 0.483 RESID 224 (S): N 114.200 114.200 114.289 -0.089 RESID 224 (S): HA 4.444 4.444 4.626 -0.182 RESID 224 (S): CA 58.172 58.172 57.259 0.913 RESID 224 (S): CB 65.665 65.665 64.290 1.375 RESID 224 (S): H 7.865 7.865 7.663 0.202 RESID 225 (D): N 122.800 122.800 123.002 -0.202 RESID 225 (D): HA 4.349 4.349 4.615 -0.266 RESID 225 (D): CA 57.200 57.200 55.742 1.458 RESID 225 (D): CB 40.259 40.259 40.831 -0.572 RESID 225 (D): H 8.904 8.904 8.546 0.358 RESID 226 (L): N 117.962 117.962 120.220 -2.258 RESID 226 (L): HA 3.751 3.751 3.860 -0.109 RESID 226 (L): CA 57.402 57.402 57.215 0.188 RESID 226 (L): CB 40.438 40.438 40.991 -0.553 RESID 226 (L): H 8.011 8.011 7.852 0.159 RESID 227 (A): N 120.417 120.417 120.867 -0.450 RESID 227 (A): HA 4.056 4.056 4.138 -0.082 RESID 227 (A): CA 55.382 55.382 55.353 0.029 RESID 227 (A): CB 19.009 19.009 18.241 0.768 RESID 227 (A): H 7.669 7.669 7.745 -0.076 RESID 228 (Q): N 118.234 118.234 117.987 0.247 RESID 228 (Q): HA 4.228 4.228 4.120 0.108 RESID 228 (Q): CA 58.890 58.890 58.430 0.460 RESID 228 (Q): CB 28.414 28.414 28.230 0.184 RESID 228 (Q): H 7.995 7.995 7.791 0.204 RESID 229 (K): N 118.957 118.957 120.364 -1.407 RESID 229 (K): HA 4.017 4.017 4.045 -0.028 RESID 229 (K): CA 58.993 58.993 59.564 -0.571 RESID 229 (K): CB 32.762 32.762 32.387 0.375 RESID 229 (K): H 7.961 7.961 8.239 -0.278 RESID 230 (W): N 120.011 120.011 121.848 -1.837 RESID 230 (W): HA 4.077 4.077 4.314 -0.237 RESID 230 (W): CA 61.572 61.572 62.314 -0.742 RESID 230 (W): CB 30.023 30.023 29.780 0.243 RESID 230 (W): H 8.362 8.362 8.661 -0.299 RESID 231 (H): N 114.262 114.262 118.856 -4.594 RESID 231 (H): HA 4.206 4.206 4.308 -0.102 RESID 231 (H): CA 59.038 59.038 59.758 -0.720 RESID 231 (H): CB 28.578 28.578 30.245 -1.667 RESID 231 (H): H 8.338 8.338 7.950 0.388 RESID 232 (L): N 119.648 119.648 120.253 -0.605 RESID 232 (L): HA 4.089 4.089 4.133 -0.044 RESID 232 (L): CA 57.295 57.295 57.844 -0.549 RESID 232 (L): CB 42.318 42.318 42.313 0.005 RESID 232 (L): H 7.876 7.876 8.199 -0.323 RESID 233 (I): N 118.927 118.927 115.852 3.075 RESID 233 (I): HA 3.777 3.777 3.782 -0.005 RESID 233 (I): CA 63.255 63.255 61.765 1.490 RESID 233 (I): CB 38.340 38.340 37.858 0.482 RESID 233 (I): H 7.891 7.891 7.467 0.424 RESID 234 (K): N 120.681 120.681 117.628 3.053 RESID 234 (K): HA 3.864 3.864 3.471 0.393 RESID 234 (K): CA 57.053 57.053 57.910 -0.856 RESID 234 (K): CB 31.715 31.715 32.112 -0.397 RESID 234 (K): H 7.856 7.856 7.825 0.031 RESID 235 (Q): N 117.217 117.217 116.096 1.121 RESID 235 (Q): HA 4.134 4.134 4.385 -0.251 RESID 235 (Q): CA 56.436 56.436 55.039 1.397 RESID 235 (Q): CB 29.204 29.204 31.233 -2.029 RESID 235 (Q): H 7.783 7.783 8.226 -0.443 RESID 236 (H): N 116.811 116.811 115.160 1.651 RESID 236 (H): HA 4.667 4.667 3.970 0.697 RESID 236 (H): CA 54.740 54.740 58.606 -3.866 RESID 236 (H): CB 28.918 28.918 28.844 0.074 RESID 236 (H): H 8.036 8.036 8.609 -0.573 RESID 237 (T): N 114.129 114.129 111.831 2.298 RESID 237 (T): HA 4.285 4.285 4.348 -0.063 RESID 237 (T): CA 61.844 61.844 61.860 -0.016 RESID 237 (T): CB 69.923 69.923 70.035 -0.112 RESID 237 (T): H 7.886 7.886 7.708 0.178 RESID 238 (A): N 127.265 127.265 123.030 4.235 RESID 238 (A): HA 4.549 4.549 4.600 -0.051 RESID 238 (A): CA 50.498 50.498 49.399 1.099 RESID 238 (A): CB 18.350 18.350 19.154 -0.804 RESID 238 (A): H 8.184 8.184 8.279 -0.095 RESID 239 (P): HA 4.416 4.416 4.460 -0.044 RESID 239 (P): CA 62.839 62.839 63.048 -0.209 RESID 239 (P): CB 32.161 32.161 32.418 -0.257 RESID 240 (V): N 119.468 119.468 116.606 2.862 RESID 240 (V): HA 4.080 4.080 4.371 -0.291 RESID 240 (V): CA 61.947 61.947 62.114 -0.168 RESID 240 (V): CB 33.040 33.040 32.519 0.521 RESID 240 (V): H 8.119 8.119 8.255 -0.136 RESID 241 (S): N 120.250 120.250 118.375 1.875 RESID 241 (S): HA 4.724 4.724 4.964 -0.240 RESID 241 (S): CA 56.209 56.209 56.854 -0.645 RESID 241 (S): CB 63.263 63.263 64.663 -1.400 RESID 241 (S): H 8.326 8.326 7.754 0.572 RESID 242 (P): HA 4.387 4.387 4.680 -0.293 RESID 242 (P): CA 63.127 63.127 63.105 0.022 RESID 242 (P): CB 32.107 32.107 32.757 -0.650 RESID 243 (H): N 117.518 117.518 117.262 0.256 RESID 243 (H): HA 4.689 4.689 4.779 -0.090 RESID 243 (H): CA 54.072 54.072 56.718 -2.646 RESID 243 (H): CB 29.471 29.471 30.033 -0.562 RESID 243 (H): H 8.297 8.297 8.917 -0.620 N HA C CA CB H RESID 177 (L): 0.173 -0.515 ----- 1.049 -1.776 0.423 RESID 178 (R): 0.481 -0.207 ----- 1.135 -0.084 -0.295 RESID 179 (Q): 1.155 0.225 ----- -0.206 1.675 0.089 RESID 180 (R): 0.100 -0.264 ----- 0.989 -1.165 0.099 RESID 181 (L): 6.240 -0.444 ----- 1.141 0.354 -0.069 RESID 182 (Q): 0.131 -0.280 ----- 0.966 1.112 0.247 RESID 183 (D): -2.651 -0.166 ----- -0.698 -2.407 -0.609 RESID 184 (T): -1.095 -0.292 ----- 0.501 1.426 0.091 RESID 185 (V): 0.918 0.064 ----- 0.382 1.009 -0.106 RESID 186 (G): 2.149 ----- ----- 0.261 ----- 0.495 RESID 187 (L): 0.724 0.173 ----- -0.270 0.710 -0.693 RESID 188 (C): 3.059 -0.113 ----- -1.017 0.027 0.112 RESID 189 (F): -0.927 -0.519 ----- 0.571 4.257 0.131 RESID 190 (P): ----- -0.114 ----- -0.136 1.259 ----- RESID 191 (M): -3.256 -0.489 ----- 1.173 -2.253 0.312 RESID 192 (R): 0.697 -0.240 ----- -0.274 0.380 -0.704 RESID 193 (T): 0.126 0.135 ----- -1.105 0.947 -0.250 RESID 194 (Y): -1.539 -0.043 ----- -0.184 -0.371 -0.225 RESID 195 (S): 0.891 -0.062 ----- -2.119 0.548 -0.191 RESID 196 (K): 2.083 -0.217 ----- 0.907 -0.339 0.719 RESID 197 (Q): -2.962 0.289 ----- -0.607 0.895 -0.476 RESID 198 (S): -1.006 0.386 ----- -0.444 2.286 -0.177 RESID 199 (K): 2.224 0.054 ----- 0.192 -1.351 0.687 RESID 200 (P): ----- -0.237 ----- 0.083 -0.529 ----- RESID 201 (L): 2.398 -0.266 ----- 0.440 0.102 0.000 RESID 202 (F): -1.402 -0.149 ----- -0.653 -1.877 0.329 RESID 203 (S): -1.945 -0.163 ----- 0.586 -0.740 -0.213 RESID 204 (N): 2.127 -0.248 ----- 0.119 -1.878 0.368 RESID 205 (K): -1.717 -0.321 ----- -0.007 -0.735 -0.703 RESID 206 (R): -0.826 -0.259 ----- 0.209 -0.526 0.014 RESID 207 (K): 1.724 -0.282 ----- 0.417 0.022 -0.281 RESID 208 (I): 2.603 -0.505 ----- 1.632 -1.326 0.319 RESID 209 (H): -0.521 0.206 ----- -2.436 -2.489 -0.498 RESID 210 (L): 4.385 0.019 ----- -0.179 -0.268 -0.121 RESID 211 (S): 1.960 -0.232 ----- 0.991 -1.578 0.400 RESID 212 (E): 1.544 0.552 ----- 0.293 1.452 -0.565 RESID 213 (L): 3.214 -0.235 ----- 1.223 -2.029 0.409 RESID 214 (M): -8.636 -0.226 ----- -0.249 -1.320 -0.815 RESID 215 (L): 3.489 -0.255 ----- 0.319 0.688 0.067 RESID 216 (E): 2.000 0.324 ----- -0.885 1.405 -0.261 RESID 217 (K): -0.191 -0.243 ----- -0.380 -0.258 -0.127 RESID 218 (C): 3.273 -2.237 ----- -1.262 1.189 -0.323 RESID 219 (P): ----- 1.474 ----- 1.067 0.112 ----- RESID 220 (F): 1.115 0.219 ----- -0.479 0.986 -0.958 RESID 221 (P): ----- -0.075 ----- 0.492 0.026 ----- RESID 222 (A): 4.070 -0.155 ----- 1.091 0.788 0.242 RESID 223 (G): 0.525 ----- ----- -0.178 ----- 0.483 RESID 224 (S): -0.089 -0.182 ----- 0.913 1.375 0.202 RESID 225 (D): -0.202 -0.266 ----- 1.458 -0.572 0.358 RESID 226 (L): -2.258 -0.109 ----- 0.188 -0.553 0.159 RESID 227 (A): -0.450 -0.082 ----- 0.029 0.768 -0.076 RESID 228 (Q): 0.247 0.108 ----- 0.460 0.184 0.204 RESID 229 (K): -1.407 -0.028 ----- -0.571 0.375 -0.278 RESID 230 (W): -1.837 -0.237 ----- -0.742 0.243 -0.299 RESID 231 (H): -4.594 -0.102 ----- -0.720 -1.667 0.388 RESID 232 (L): -0.605 -0.044 ----- -0.549 0.005 -0.323 RESID 233 (I): 3.075 -0.005 ----- 1.490 0.482 0.424 RESID 234 (K): 3.053 0.393 ----- -0.856 -0.397 0.031 RESID 235 (Q): 1.121 -0.251 ----- 1.397 -2.029 -0.443 RESID 236 (H): 1.651 0.697 ----- -3.866 0.074 -0.573 RESID 237 (T): 2.298 -0.063 ----- -0.016 -0.112 0.178 RESID 238 (A): 4.235 -0.051 ----- 1.099 -0.804 -0.095 RESID 239 (P): ----- -0.044 ----- -0.209 -0.257 ----- RESID 240 (V): 2.862 -0.291 ----- -0.168 0.521 -0.136 RESID 241 (S): 1.875 -0.240 ----- -0.645 -1.400 0.572 RESID 242 (P): ----- -0.293 ----- 0.022 -0.650 ----- RESID 243 (H): 0.256 -0.090 ----- -2.646 -0.562 -0.620 DATA CS_STAT_INFO N RMS: 2.474 ppm Count: 61 Average Difference: -0.592 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 70 Average Difference: 0.104 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 68 Average Difference: -0.005 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 66 Average Difference: 0.100 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 61 Average Difference: 0.048 +/- 0.396 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.581 -0.076 RESID 176 (S): CA 57.901 57.901 57.529 0.372 RESID 176 (S): CB 63.955 63.955 64.223 -0.268 RESID 177 (L): N 124.292 124.292 121.948 2.344 RESID 177 (L): HA 4.291 4.291 4.527 -0.236 RESID 177 (L): CA 55.620 55.620 54.368 1.252 RESID 177 (L): CB 42.389 42.389 43.856 -1.467 RESID 177 (L): H 8.509 8.509 8.325 0.184 RESID 178 (R): N 120.240 120.240 123.033 -2.793 RESID 178 (R): HA 4.219 4.219 4.285 -0.066 RESID 178 (R): CA 56.755 56.755 56.829 -0.074 RESID 178 (R): CB 30.701 30.701 30.465 0.236 RESID 178 (R): H 8.245 8.245 8.621 -0.376 RESID 179 (Q): N 120.577 120.577 125.094 -4.517 RESID 179 (Q): HA 4.290 4.290 4.345 -0.055 RESID 179 (Q): CA 56.618 56.618 55.763 0.855 RESID 179 (Q): CB 29.428 29.428 29.708 -0.280 RESID 179 (Q): H 8.194 8.194 8.803 -0.609 RESID 180 (R): N 121.596 121.596 119.982 1.614 RESID 180 (R): HA 4.242 4.242 4.161 0.081 RESID 180 (R): CA 56.372 56.372 56.165 0.207 RESID 180 (R): CB 30.830 30.830 29.032 1.798 RESID 180 (R): H 8.347 8.347 8.604 -0.257 RESID 181 (L): N 122.669 122.669 120.410 2.259 RESID 181 (L): HA 4.246 4.246 4.388 -0.142 RESID 181 (L): CA 55.758 55.758 55.631 0.127 RESID 181 (L): CB 42.261 42.261 43.084 -0.823 RESID 181 (L): H 8.272 8.272 8.118 0.154 RESID 182 (Q): N 119.205 119.205 115.515 3.690 RESID 182 (Q): HA 4.242 4.242 4.559 -0.317 RESID 182 (Q): CA 56.452 56.452 55.251 1.201 RESID 182 (Q): CB 29.838 29.838 29.352 0.486 RESID 182 (Q): H 8.279 8.279 8.477 -0.198 RESID 183 (D): N 120.061 120.061 122.758 -2.697 RESID 183 (D): HA 4.621 4.621 4.670 -0.049 RESID 183 (D): CA 54.458 54.458 56.638 -2.180 RESID 183 (D): CB 40.744 40.744 40.410 0.334 RESID 183 (D): H 8.182 8.182 8.670 -0.488 RESID 184 (T): N 112.892 112.892 112.477 0.415 RESID 184 (T): HA 4.288 4.288 4.486 -0.198 RESID 184 (T): CA 61.912 61.912 60.874 1.038 RESID 184 (T): CB 69.739 69.739 68.926 0.813 RESID 184 (T): H 7.980 7.980 7.464 0.516 RESID 185 (V): N 121.435 121.435 117.196 4.239 RESID 185 (V): HA 4.041 4.041 3.776 0.265 RESID 185 (V): CA 62.890 62.890 63.530 -0.640 RESID 185 (V): CB 32.642 32.642 30.214 2.428 RESID 185 (V): H 7.980 7.980 7.734 0.246 RESID 186 (G): N 110.923 110.923 108.226 2.697 RESID 186 (G): CA 45.424 45.424 44.767 0.657 RESID 186 (G): H 8.326 8.326 7.112 1.214 RESID 187 (L): N 120.586 120.586 121.375 -0.789 RESID 187 (L): HA 4.261 4.261 4.765 -0.504 RESID 187 (L): CA 55.351 55.351 54.835 0.516 RESID 187 (L): CB 42.624 42.624 41.682 0.942 RESID 187 (L): H 7.899 7.899 8.466 -0.567 RESID 188 (C): N 118.574 118.574 122.427 -3.853 RESID 188 (C): HA 4.374 4.374 4.848 -0.474 RESID 188 (C): CA 57.984 57.984 58.503 -0.519 RESID 188 (C): CB 28.232 28.232 29.063 -0.831 RESID 188 (C): H 8.089 8.089 7.821 0.268 RESID 189 (F): N 122.189 122.189 124.561 -2.372 RESID 189 (F): HA 4.241 4.241 4.809 -0.568 RESID 189 (F): CA 55.932 55.932 56.330 -0.398 RESID 189 (F): CB 43.424 43.424 40.091 3.333 RESID 189 (F): H 8.158 8.158 8.319 -0.161 RESID 190 (P): HA 4.386 4.386 4.521 -0.135 RESID 190 (P): CA 63.412 63.412 63.391 0.021 RESID 190 (P): CB 32.117 32.117 31.916 0.201 RESID 191 (M): N 119.453 119.453 118.863 0.590 RESID 191 (M): HA 4.406 4.406 4.823 -0.417 RESID 191 (M): CA 55.650 55.650 55.257 0.393 RESID 191 (M): CB 32.680 32.680 32.753 -0.073 RESID 191 (M): H 8.289 8.289 8.268 0.021 RESID 192 (R): N 121.389 121.389 120.693 0.696 RESID 192 (R): HA 4.261 4.261 4.496 -0.235 RESID 192 (R): CA 56.353 56.353 56.182 0.171 RESID 192 (R): CB 30.961 30.961 31.006 -0.045 RESID 192 (R): H 8.240 8.240 8.092 0.148 RESID 193 (T): N 114.176 114.176 112.196 1.980 RESID 193 (T): HA 4.256 4.256 4.814 -0.558 RESID 193 (T): CA 61.472 61.472 60.953 0.519 RESID 193 (T): CB 69.863 69.863 70.633 -0.770 RESID 193 (T): H 7.986 7.986 7.510 0.476 RESID 194 (Y): N 121.471 121.471 119.862 1.609 RESID 194 (Y): HA 4.571 4.571 4.058 0.513 RESID 194 (Y): CA 57.694 57.694 58.202 -0.508 RESID 194 (Y): CB 39.137 39.137 35.520 3.617 RESID 194 (Y): H 8.156 8.156 9.092 -0.936 RESID 195 (S): N 116.763 116.763 118.180 -1.417 RESID 195 (S): HA 4.370 4.370 4.231 0.139 RESID 195 (S): CA 58.098 58.098 59.433 -1.335 RESID 195 (S): CB 63.873 63.873 62.830 1.043 RESID 195 (S): H 8.122 8.122 7.837 0.285 RESID 196 (K): N 122.606 122.606 122.489 0.117 RESID 196 (K): HA 4.240 4.240 4.027 0.213 RESID 196 (K): CA 56.804 56.804 57.972 -1.168 RESID 196 (K): CB 33.055 33.055 30.246 2.809 RESID 196 (K): H 8.271 8.271 8.555 -0.284 RESID 197 (Q): N 120.211 120.211 117.172 3.039 RESID 197 (Q): HA 4.315 4.315 4.474 -0.159 RESID 197 (Q): CA 55.905 55.905 55.834 0.071 RESID 197 (Q): CB 29.625 29.625 29.912 -0.287 RESID 197 (Q): H 8.242 8.242 8.083 0.159 RESID 198 (S): N 116.874 116.874 117.592 -0.718 RESID 198 (S): HA 4.378 4.378 4.447 -0.069 RESID 198 (S): CA 58.228 58.228 59.065 -0.837 RESID 198 (S): CB 63.859 63.859 62.666 1.193 RESID 198 (S): H 8.231 8.231 8.456 -0.225 RESID 199 (K): N 123.213 123.213 120.360 2.853 RESID 199 (K): HA 4.555 4.555 4.619 -0.064 RESID 199 (K): CA 54.311 54.311 54.305 0.006 RESID 199 (K): CB 32.707 32.707 32.392 0.315 RESID 199 (K): H 8.165 8.165 7.700 0.465 RESID 200 (P): HA 4.302 4.302 4.555 -0.253 RESID 200 (P): CA 62.922 62.922 62.915 0.007 RESID 200 (P): CB 32.036 32.036 32.194 -0.158 RESID 201 (L): N 121.543 121.543 115.519 6.024 RESID 201 (L): HA 4.194 4.194 4.933 -0.739 RESID 201 (L): CA 55.166 55.166 53.986 1.180 RESID 201 (L): CB 42.593 42.593 43.609 -1.016 RESID 201 (L): H 8.155 8.155 8.070 0.085 RESID 202 (F): N 119.250 119.250 120.200 -0.950 RESID 202 (F): HA 4.618 4.618 5.384 -0.766 RESID 202 (F): CA 57.263 57.263 57.606 -0.343 RESID 202 (F): CB 39.654 39.654 41.797 -2.143 RESID 202 (F): H 8.067 8.067 8.955 -0.888 RESID 203 (S): N 116.041 116.041 117.108 -1.067 RESID 203 (S): HA 4.373 4.373 4.527 -0.154 RESID 203 (S): CA 58.103 58.103 57.929 0.174 RESID 203 (S): CB 63.765 63.765 63.849 -0.083 RESID 203 (S): H 8.124 8.124 8.420 -0.296 RESID 204 (N): N 120.480 120.480 122.642 -2.162 RESID 204 (N): HA 4.628 4.628 4.879 -0.251 RESID 204 (N): CA 53.271 53.271 53.986 -0.715 RESID 204 (N): CB 38.788 38.788 38.792 -0.004 RESID 204 (N): H 8.367 8.367 8.492 -0.125 RESID 205 (K): N 120.331 120.331 122.538 -2.207 RESID 205 (K): HA 4.222 4.222 4.460 -0.238 RESID 205 (K): CA 56.682 56.682 56.660 0.022 RESID 205 (K): CB 32.864 32.864 32.950 -0.086 RESID 205 (K): H 8.124 8.124 8.214 -0.090 RESID 206 (R): N 120.922 120.922 122.237 -1.315 RESID 206 (R): HA 4.214 4.214 4.210 0.004 RESID 206 (R): CA 56.345 56.345 57.188 -0.843 RESID 206 (R): CB 30.697 30.697 29.934 0.763 RESID 206 (R): H 8.045 8.045 8.236 -0.191 RESID 207 (K): N 122.214 122.214 126.424 -4.210 RESID 207 (K): HA 4.235 4.235 4.569 -0.334 RESID 207 (K): CA 56.151 56.151 56.209 -0.058 RESID 207 (K): CB 33.174 33.174 32.920 0.254 RESID 207 (K): H 8.190 8.190 8.535 -0.345 RESID 208 (I): N 121.192 121.192 118.823 2.369 RESID 208 (I): HA 4.043 4.043 4.363 -0.320 RESID 208 (I): CA 61.215 61.215 59.761 1.454 RESID 208 (I): CB 38.635 38.635 41.564 -2.929 RESID 208 (I): H 8.108 8.108 7.677 0.431 RESID 209 (H): N 123.241 123.241 124.320 -1.079 RESID 209 (H): HA 4.758 4.758 4.537 0.221 RESID 209 (H): CA 55.061 55.061 56.490 -1.429 RESID 209 (H): CB 29.235 29.235 30.861 -1.626 RESID 209 (H): H 8.777 8.777 9.073 -0.296 RESID 210 (L): N 124.314 124.314 121.972 2.342 RESID 210 (L): HA 4.173 4.173 4.286 -0.113 RESID 210 (L): CA 57.105 57.105 57.126 -0.021 RESID 210 (L): CB 41.970 41.970 41.816 0.154 RESID 210 (L): H 8.632 8.632 8.356 0.276 RESID 211 (S): N 113.580 113.580 115.314 -1.734 RESID 211 (S): HA 4.218 4.218 4.583 -0.365 RESID 211 (S): CA 59.648 59.648 57.251 2.397 RESID 211 (S): CB 62.789 62.789 63.045 -0.256 RESID 211 (S): H 8.449 8.449 7.892 0.557 RESID 212 (E): N 120.551 120.551 122.661 -2.110 RESID 212 (E): HA 4.209 4.209 4.257 -0.048 RESID 212 (E): CA 57.535 57.535 56.676 0.859 RESID 212 (E): CB 29.760 29.760 30.163 -0.403 RESID 212 (E): H 7.916 7.916 8.151 -0.235 RESID 213 (L): N 120.474 120.474 120.350 0.124 RESID 213 (L): HA 4.188 4.188 4.602 -0.414 RESID 213 (L): CA 56.455 56.455 53.974 2.481 RESID 213 (L): CB 42.284 42.284 44.760 -2.476 RESID 213 (L): H 7.918 7.918 8.000 -0.082 RESID 214 (M): N 116.728 116.728 119.357 -2.629 RESID 214 (M): HA 4.373 4.373 4.852 -0.479 RESID 214 (M): CA 55.583 55.583 54.459 1.124 RESID 214 (M): CB 32.313 32.313 31.997 0.316 RESID 214 (M): H 7.804 7.804 8.440 -0.636 RESID 215 (L): N 120.281 120.281 120.599 -0.318 RESID 215 (L): HA 4.305 4.305 4.867 -0.562 RESID 215 (L): CA 55.333 55.333 54.383 0.950 RESID 215 (L): CB 42.834 42.834 43.837 -1.003 RESID 215 (L): H 7.506 7.506 8.148 -0.642 RESID 216 (E): N 118.711 118.711 117.958 0.753 RESID 216 (E): HA 4.291 4.291 3.966 0.325 RESID 216 (E): CA 56.896 56.896 57.621 -0.725 RESID 216 (E): CB 29.952 29.952 28.512 1.440 RESID 216 (E): H 8.204 8.204 8.617 -0.413 RESID 217 (K): N 119.136 119.136 118.791 0.345 RESID 217 (K): HA 4.334 4.334 4.589 -0.255 RESID 217 (K): CA 54.685 54.685 55.454 -0.769 RESID 217 (K): CB 33.689 33.689 34.390 -0.701 RESID 217 (K): H 7.816 7.816 7.827 -0.011 RESID 218 (C): N 124.106 124.106 120.937 3.169 RESID 218 (C): HA 2.313 2.313 4.827 -2.514 RESID 218 (C): CA 55.720 55.720 55.905 -0.185 RESID 218 (C): CB 27.989 27.989 28.898 -0.909 RESID 218 (C): H 8.269 8.269 8.468 -0.199 RESID 219 (P): HA 4.191 4.191 2.065 2.126 RESID 219 (P): CA 62.954 62.954 61.463 1.491 RESID 219 (P): CB 31.379 31.379 31.234 0.145 RESID 220 (F): N 119.568 119.568 119.106 0.462 RESID 220 (F): HA 4.930 4.930 4.417 0.513 RESID 220 (F): CA 54.738 54.738 56.269 -1.531 RESID 220 (F): CB 39.808 39.808 38.036 1.772 RESID 220 (F): H 6.963 6.963 7.825 -0.862 RESID 221 (P): HA 4.290 4.290 4.411 -0.121 RESID 221 (P): CA 62.727 62.727 63.124 -0.397 RESID 221 (P): CB 32.251 32.251 31.717 0.534 RESID 222 (A): N 127.256 127.256 125.903 1.353 RESID 222 (A): HA 4.047 4.047 4.125 -0.078 RESID 222 (A): CA 53.784 53.784 51.928 1.855 RESID 222 (A): CB 18.266 18.266 19.119 -0.853 RESID 222 (A): H 8.718 8.718 8.259 0.459 RESID 223 (G): N 109.449 109.449 108.519 0.930 RESID 223 (G): CA 45.368 45.368 45.040 0.328 RESID 223 (G): H 8.825 8.825 8.583 0.242 RESID 224 (S): N 114.200 114.200 115.407 -1.207 RESID 224 (S): HA 4.444 4.444 4.378 0.066 RESID 224 (S): CA 58.172 58.172 57.458 0.714 RESID 224 (S): CB 65.665 65.665 64.645 1.020 RESID 224 (S): H 7.865 7.865 7.671 0.194 RESID 225 (D): N 122.800 122.800 122.626 0.174 RESID 225 (D): HA 4.349 4.349 4.429 -0.080 RESID 225 (D): CA 57.200 57.200 56.942 0.258 RESID 225 (D): CB 40.259 40.259 40.842 -0.583 RESID 225 (D): H 8.904 8.904 8.821 0.083 RESID 226 (L): N 117.962 117.962 119.770 -1.808 RESID 226 (L): HA 3.751 3.751 3.924 -0.173 RESID 226 (L): CA 57.402 57.402 57.655 -0.253 RESID 226 (L): CB 40.438 40.438 41.533 -1.095 RESID 226 (L): H 8.011 8.011 7.698 0.313 RESID 227 (A): N 120.417 120.417 120.946 -0.529 RESID 227 (A): HA 4.056 4.056 4.231 -0.175 RESID 227 (A): CA 55.382 55.382 55.627 -0.245 RESID 227 (A): CB 19.009 19.009 18.118 0.891 RESID 227 (A): H 7.669 7.669 7.901 -0.232 RESID 228 (Q): N 118.234 118.234 119.185 -0.951 RESID 228 (Q): HA 4.228 4.228 4.169 0.059 RESID 228 (Q): CA 58.890 58.890 59.258 -0.368 RESID 228 (Q): CB 28.414 28.414 28.465 -0.052 RESID 228 (Q): H 7.995 7.995 8.038 -0.043 RESID 229 (K): N 118.957 118.957 119.879 -0.922 RESID 229 (K): HA 4.017 4.017 4.034 -0.017 RESID 229 (K): CA 58.993 58.993 59.578 -0.585 RESID 229 (K): CB 32.762 32.762 32.257 0.505 RESID 229 (K): H 7.961 7.961 8.366 -0.405 RESID 230 (W): N 120.011 120.011 122.338 -2.327 RESID 230 (W): HA 4.077 4.077 4.231 -0.154 RESID 230 (W): CA 61.572 61.572 61.523 0.049 RESID 230 (W): CB 30.023 30.023 29.520 0.503 RESID 230 (W): H 8.362 8.362 8.594 -0.232 RESID 231 (H): N 114.262 114.262 117.003 -2.741 RESID 231 (H): HA 4.206 4.206 4.108 0.098 RESID 231 (H): CA 59.038 59.038 60.453 -1.415 RESID 231 (H): CB 28.578 28.578 29.787 -1.209 RESID 231 (H): H 8.338 8.338 8.560 -0.222 RESID 232 (L): N 119.648 119.648 120.896 -1.248 RESID 232 (L): HA 4.089 4.089 3.980 0.109 RESID 232 (L): CA 57.295 57.295 57.779 -0.484 RESID 232 (L): CB 42.318 42.318 42.353 -0.035 RESID 232 (L): H 7.876 7.876 7.878 -0.002 RESID 233 (I): N 118.927 118.927 112.407 6.520 RESID 233 (I): HA 3.777 3.777 4.263 -0.486 RESID 233 (I): CA 63.255 63.255 61.421 1.834 RESID 233 (I): CB 38.340 38.340 37.775 0.565 RESID 233 (I): H 7.891 7.891 7.473 0.418 RESID 234 (K): N 120.681 120.681 119.540 1.141 RESID 234 (K): HA 3.864 3.864 3.757 0.107 RESID 234 (K): CA 57.053 57.053 55.973 1.080 RESID 234 (K): CB 31.715 31.715 32.767 -1.052 RESID 234 (K): H 7.856 7.856 7.115 0.741 RESID 235 (Q): N 117.217 117.217 119.902 -2.685 RESID 235 (Q): HA 4.134 4.134 3.893 0.241 RESID 235 (Q): CA 56.436 56.436 56.712 -0.276 RESID 235 (Q): CB 29.204 29.204 26.544 2.660 RESID 235 (Q): H 7.783 7.783 8.708 -0.925 RESID 236 (H): N 116.811 116.811 117.224 -0.413 RESID 236 (H): HA 4.667 4.667 4.124 0.543 RESID 236 (H): CA 54.740 54.740 58.627 -3.886 RESID 236 (H): CB 28.918 28.918 30.114 -1.196 RESID 236 (H): H 8.036 8.036 7.567 0.469 RESID 237 (T): N 114.129 114.129 110.273 3.856 RESID 237 (T): HA 4.285 4.285 4.059 0.226 RESID 237 (T): CA 61.844 61.844 62.499 -0.655 RESID 237 (T): CB 69.923 69.923 68.347 1.576 RESID 237 (T): H 7.886 7.886 8.560 -0.674 RESID 238 (A): N 127.265 127.265 128.005 -0.740 RESID 238 (A): HA 4.549 4.549 4.731 -0.182 RESID 238 (A): CA 50.498 50.498 50.177 0.321 RESID 238 (A): CB 18.350 18.350 18.822 -0.472 RESID 238 (A): H 8.184 8.184 8.495 -0.310 RESID 239 (P): HA 4.416 4.416 4.618 -0.202 RESID 239 (P): CA 62.839 62.839 62.712 0.127 RESID 239 (P): CB 32.161 32.161 32.007 0.154 RESID 240 (V): N 119.468 119.468 113.134 6.334 RESID 240 (V): HA 4.080 4.080 3.801 0.279 RESID 240 (V): CA 61.947 61.947 63.085 -1.138 RESID 240 (V): CB 33.040 33.040 31.583 1.457 RESID 240 (V): H 8.119 8.119 8.257 -0.138 RESID 241 (S): N 120.250 120.250 115.037 5.213 RESID 241 (S): HA 4.724 4.724 4.764 -0.041 RESID 241 (S): CA 56.209 56.209 57.255 -1.046 RESID 241 (S): CB 63.263 63.263 64.476 -1.213 RESID 241 (S): H 8.326 8.326 8.337 -0.011 RESID 242 (P): HA 4.387 4.387 4.247 0.140 RESID 242 (P): CA 63.127 63.127 63.457 -0.330 RESID 242 (P): CB 32.107 32.107 32.137 -0.030 RESID 243 (H): N 117.518 117.518 115.742 1.776 RESID 243 (H): HA 4.689 4.689 4.768 -0.079 RESID 243 (H): CA 54.072 54.072 55.460 -1.388 RESID 243 (H): CB 29.471 29.471 29.866 -0.394 RESID 243 (H): H 8.297 8.297 8.308 -0.011 N HA C CA CB H RESID 177 (L): 2.344 -0.236 ----- 1.252 -1.467 0.184 RESID 178 (R): -2.793 -0.066 ----- -0.074 0.236 -0.376 RESID 179 (Q): -4.517 -0.055 ----- 0.855 -0.280 -0.609 RESID 180 (R): 1.614 0.081 ----- 0.207 1.798 -0.257 RESID 181 (L): 2.259 -0.142 ----- 0.127 -0.823 0.154 RESID 182 (Q): 3.690 -0.317 ----- 1.201 0.486 -0.198 RESID 183 (D): -2.697 -0.049 ----- -2.180 0.334 -0.488 RESID 184 (T): 0.415 -0.198 ----- 1.038 0.813 0.516 RESID 185 (V): 4.239 0.265 ----- -0.640 2.428 0.246 RESID 186 (G): 2.697 ----- ----- 0.657 ----- 1.214 RESID 187 (L): -0.789 -0.504 ----- 0.516 0.942 -0.567 RESID 188 (C): -3.853 -0.474 ----- -0.519 -0.831 0.268 RESID 189 (F): -2.372 -0.568 ----- -0.398 3.333 -0.161 RESID 190 (P): ----- -0.135 ----- 0.021 0.201 ----- RESID 191 (M): 0.590 -0.417 ----- 0.393 -0.073 0.021 RESID 192 (R): 0.696 -0.235 ----- 0.171 -0.045 0.148 RESID 193 (T): 1.980 -0.558 ----- 0.519 -0.770 0.476 RESID 194 (Y): 1.609 0.513 ----- -0.508 3.617 -0.936 RESID 195 (S): -1.417 0.139 ----- -1.335 1.043 0.285 RESID 196 (K): 0.117 0.213 ----- -1.168 2.809 -0.284 RESID 197 (Q): 3.039 -0.159 ----- 0.071 -0.287 0.159 RESID 198 (S): -0.718 -0.069 ----- -0.837 1.193 -0.225 RESID 199 (K): 2.853 -0.064 ----- 0.006 0.315 0.465 RESID 200 (P): ----- -0.253 ----- 0.007 -0.158 ----- RESID 201 (L): 6.024 -0.739 ----- 1.180 -1.016 0.085 RESID 202 (F): -0.950 -0.766 ----- -0.343 -2.143 -0.888 RESID 203 (S): -1.067 -0.154 ----- 0.174 -0.083 -0.296 RESID 204 (N): -2.162 -0.251 ----- -0.715 -0.004 -0.125 RESID 205 (K): -2.207 -0.238 ----- 0.022 -0.086 -0.090 RESID 206 (R): -1.315 0.004 ----- -0.843 0.763 -0.191 RESID 207 (K): -4.210 -0.334 ----- -0.058 0.254 -0.345 RESID 208 (I): 2.369 -0.320 ----- 1.454 -2.929 0.431 RESID 209 (H): -1.079 0.221 ----- -1.429 -1.626 -0.296 RESID 210 (L): 2.342 -0.113 ----- -0.021 0.154 0.276 RESID 211 (S): -1.734 -0.365 ----- 2.397 -0.256 0.557 RESID 212 (E): -2.110 -0.048 ----- 0.859 -0.403 -0.235 RESID 213 (L): 0.124 -0.414 ----- 2.481 -2.476 -0.082 RESID 214 (M): -2.629 -0.479 ----- 1.124 0.316 -0.636 RESID 215 (L): -0.318 -0.562 ----- 0.950 -1.003 -0.642 RESID 216 (E): 0.753 0.325 ----- -0.725 1.440 -0.413 RESID 217 (K): 0.345 -0.255 ----- -0.769 -0.701 -0.011 RESID 218 (C): 3.169 -2.514 ----- -0.185 -0.909 -0.199 RESID 219 (P): ----- 2.126 ----- 1.491 0.145 ----- RESID 220 (F): 0.462 0.513 ----- -1.531 1.772 -0.862 RESID 221 (P): ----- -0.121 ----- -0.397 0.534 ----- RESID 222 (A): 1.353 -0.078 ----- 1.855 -0.853 0.459 RESID 223 (G): 0.930 ----- ----- 0.328 ----- 0.242 RESID 224 (S): -1.207 0.066 ----- 0.714 1.020 0.194 RESID 225 (D): 0.174 -0.080 ----- 0.258 -0.583 0.083 RESID 226 (L): -1.808 -0.173 ----- -0.253 -1.095 0.313 RESID 227 (A): -0.529 -0.175 ----- -0.245 0.891 -0.232 RESID 228 (Q): -0.951 0.059 ----- -0.368 -0.052 -0.043 RESID 229 (K): -0.922 -0.017 ----- -0.585 0.505 -0.405 RESID 230 (W): -2.327 -0.154 ----- 0.049 0.503 -0.232 RESID 231 (H): -2.741 0.098 ----- -1.415 -1.209 -0.222 RESID 232 (L): -1.248 0.109 ----- -0.484 -0.035 -0.002 RESID 233 (I): 6.520 -0.486 ----- 1.834 0.565 0.418 RESID 234 (K): 1.141 0.107 ----- 1.080 -1.052 0.741 RESID 235 (Q): -2.685 0.241 ----- -0.276 2.660 -0.925 RESID 236 (H): -0.413 0.543 ----- -3.886 -1.196 0.469 RESID 237 (T): 3.856 0.226 ----- -0.655 1.576 -0.674 RESID 238 (A): -0.740 -0.182 ----- 0.321 -0.472 -0.310 RESID 239 (P): ----- -0.202 ----- 0.127 0.154 ----- RESID 240 (V): 6.334 0.279 ----- -1.138 1.457 -0.138 RESID 241 (S): 5.213 -0.041 ----- -1.046 -1.213 -0.011 RESID 242 (P): ----- 0.140 ----- -0.330 -0.030 ----- RESID 243 (H): 1.776 -0.079 ----- -1.388 -0.394 -0.011 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 61 Average Difference: -0.271 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 70 Average Difference: 0.117 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 68 Average Difference: 0.009 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 66 Average Difference: -0.113 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 61 Average Difference: 0.069 +/- 0.430 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.585 -0.080 RESID 176 (S): CA 57.901 57.901 58.156 -0.255 RESID 176 (S): CB 63.955 63.955 64.455 -0.500 RESID 177 (L): N 124.292 124.292 121.139 3.153 RESID 177 (L): HA 4.291 4.291 4.031 0.260 RESID 177 (L): CA 55.620 55.620 55.232 0.388 RESID 177 (L): CB 42.389 42.389 40.499 1.890 RESID 177 (L): H 8.509 8.509 8.085 0.424 RESID 178 (R): N 120.240 120.240 120.572 -0.332 RESID 178 (R): HA 4.219 4.219 4.208 0.011 RESID 178 (R): CA 56.755 56.755 56.505 0.250 RESID 178 (R): CB 30.701 30.701 29.693 1.008 RESID 178 (R): H 8.245 8.245 8.282 -0.037 RESID 179 (Q): N 120.577 120.577 122.757 -2.180 RESID 179 (Q): HA 4.290 4.290 4.748 -0.458 RESID 179 (Q): CA 56.618 56.618 55.025 1.593 RESID 179 (Q): CB 29.428 29.428 31.717 -2.289 RESID 179 (Q): H 8.194 8.194 8.440 -0.246 RESID 180 (R): N 121.596 121.596 119.825 1.771 RESID 180 (R): HA 4.242 4.242 4.456 -0.214 RESID 180 (R): CA 56.372 56.372 55.903 0.470 RESID 180 (R): CB 30.830 30.830 30.601 0.229 RESID 180 (R): H 8.347 8.347 8.369 -0.022 RESID 181 (L): N 122.669 122.669 119.782 2.887 RESID 181 (L): HA 4.246 4.246 3.894 0.352 RESID 181 (L): CA 55.758 55.758 55.240 0.518 RESID 181 (L): CB 42.261 42.261 41.433 0.828 RESID 181 (L): H 8.272 8.272 8.160 0.112 RESID 182 (Q): N 119.205 119.205 115.661 3.544 RESID 182 (Q): HA 4.242 4.242 3.979 0.263 RESID 182 (Q): CA 56.452 56.452 57.443 -0.991 RESID 182 (Q): CB 29.838 29.838 28.209 1.629 RESID 182 (Q): H 8.279 8.279 8.492 -0.213 RESID 183 (D): N 120.061 120.061 118.270 1.791 RESID 183 (D): HA 4.621 4.621 4.427 0.194 RESID 183 (D): CA 54.458 54.458 56.417 -1.959 RESID 183 (D): CB 40.744 40.744 40.693 0.051 RESID 183 (D): H 8.182 8.182 8.547 -0.365 RESID 184 (T): N 112.892 112.892 110.744 2.148 RESID 184 (T): HA 4.288 4.288 4.418 -0.130 RESID 184 (T): CA 61.912 61.912 61.488 0.424 RESID 184 (T): CB 69.739 69.739 68.535 1.204 RESID 184 (T): H 7.980 7.980 7.757 0.223 RESID 185 (V): N 121.435 121.435 125.431 -3.996 RESID 185 (V): HA 4.041 4.041 3.986 0.055 RESID 185 (V): CA 62.890 62.890 62.136 0.754 RESID 185 (V): CB 32.642 32.642 31.090 1.552 RESID 185 (V): H 7.980 7.980 7.893 0.087 RESID 186 (G): N 110.923 110.923 110.646 0.277 RESID 186 (G): CA 45.424 45.424 44.980 0.444 RESID 186 (G): H 8.326 8.326 7.872 0.454 RESID 187 (L): N 120.586 120.586 121.671 -1.085 RESID 187 (L): HA 4.261 4.261 4.820 -0.559 RESID 187 (L): CA 55.351 55.351 54.272 1.079 RESID 187 (L): CB 42.624 42.624 44.368 -1.744 RESID 187 (L): H 7.899 7.899 8.563 -0.664 RESID 188 (C): N 118.574 118.574 125.053 -6.479 RESID 188 (C): HA 4.374 4.374 4.725 -0.351 RESID 188 (C): CA 57.984 57.984 58.819 -0.835 RESID 188 (C): CB 28.232 28.232 28.897 -0.665 RESID 188 (C): H 8.089 8.089 7.874 0.215 RESID 189 (F): N 122.189 122.189 124.250 -2.061 RESID 189 (F): HA 4.241 4.241 4.693 -0.452 RESID 189 (F): CA 55.932 55.932 55.836 0.096 RESID 189 (F): CB 43.424 43.424 39.299 4.125 RESID 189 (F): H 8.158 8.158 8.471 -0.313 RESID 190 (P): HA 4.386 4.386 4.654 -0.268 RESID 190 (P): CA 63.412 63.412 63.291 0.121 RESID 190 (P): CB 32.117 32.117 30.546 1.571 RESID 191 (M): N 119.453 119.453 118.994 0.459 RESID 191 (M): HA 4.406 4.406 4.750 -0.344 RESID 191 (M): CA 55.650 55.650 54.795 0.855 RESID 191 (M): CB 32.680 32.680 33.716 -1.036 RESID 191 (M): H 8.289 8.289 7.959 0.330 RESID 192 (R): N 121.389 121.389 120.583 0.806 RESID 192 (R): HA 4.261 4.261 4.739 -0.478 RESID 192 (R): CA 56.353 56.353 56.187 0.167 RESID 192 (R): CB 30.961 30.961 29.576 1.385 RESID 192 (R): H 8.240 8.240 8.291 -0.051 RESID 193 (T): N 114.176 114.176 116.286 -2.110 RESID 193 (T): HA 4.256 4.256 4.528 -0.272 RESID 193 (T): CA 61.472 61.472 61.963 -0.491 RESID 193 (T): CB 69.863 69.863 70.156 -0.293 RESID 193 (T): H 7.986 7.986 8.388 -0.402 RESID 194 (Y): N 121.471 121.471 123.891 -2.420 RESID 194 (Y): HA 4.571 4.571 4.483 0.088 RESID 194 (Y): CA 57.694 57.694 58.477 -0.783 RESID 194 (Y): CB 39.137 39.137 39.296 -0.159 RESID 194 (Y): H 8.156 8.156 8.676 -0.520 RESID 195 (S): N 116.763 116.763 115.171 1.592 RESID 195 (S): HA 4.370 4.370 4.124 0.246 RESID 195 (S): CA 58.098 58.098 59.783 -1.685 RESID 195 (S): CB 63.873 63.873 63.458 0.415 RESID 195 (S): H 8.122 8.122 8.019 0.103 RESID 196 (K): N 122.606 122.606 119.081 3.525 RESID 196 (K): HA 4.240 4.240 4.384 -0.144 RESID 196 (K): CA 56.804 56.804 57.170 -0.366 RESID 196 (K): CB 33.055 33.055 32.898 0.157 RESID 196 (K): H 8.271 8.271 8.353 -0.082 RESID 197 (Q): N 120.211 120.211 119.328 0.883 RESID 197 (Q): HA 4.315 4.315 4.435 -0.120 RESID 197 (Q): CA 55.905 55.905 54.771 1.134 RESID 197 (Q): CB 29.625 29.625 30.576 -0.951 RESID 197 (Q): H 8.242 8.242 7.786 0.456 RESID 198 (S): N 116.874 116.874 118.879 -2.005 RESID 198 (S): HA 4.378 4.378 4.033 0.345 RESID 198 (S): CA 58.228 58.228 58.624 -0.396 RESID 198 (S): CB 63.859 63.859 62.122 1.737 RESID 198 (S): H 8.231 8.231 8.244 -0.013 RESID 199 (K): N 123.213 123.213 128.326 -5.113 RESID 199 (K): HA 4.555 4.555 4.657 -0.102 RESID 199 (K): CA 54.311 54.311 54.466 -0.155 RESID 199 (K): CB 32.707 32.707 32.534 0.173 RESID 199 (K): H 8.165 8.165 8.056 0.109 RESID 200 (P): HA 4.302 4.302 4.628 -0.326 RESID 200 (P): CA 62.922 62.922 62.681 0.241 RESID 200 (P): CB 32.036 32.036 32.334 -0.298 RESID 201 (L): N 121.543 121.543 115.006 6.537 RESID 201 (L): HA 4.194 4.194 5.071 -0.877 RESID 201 (L): CA 55.166 55.166 53.701 1.465 RESID 201 (L): CB 42.593 42.593 44.031 -1.438 RESID 201 (L): H 8.155 8.155 8.571 -0.416 RESID 202 (F): N 119.250 119.250 120.528 -1.278 RESID 202 (F): HA 4.618 4.618 4.274 0.344 RESID 202 (F): CA 57.263 57.263 58.522 -1.259 RESID 202 (F): CB 39.654 39.654 39.290 0.364 RESID 202 (F): H 8.067 8.067 8.571 -0.504 RESID 203 (S): N 116.041 116.041 119.105 -3.064 RESID 203 (S): HA 4.373 4.373 4.184 0.189 RESID 203 (S): CA 58.103 58.103 58.071 0.033 RESID 203 (S): CB 63.765 63.765 63.288 0.477 RESID 203 (S): H 8.124 8.124 8.710 -0.586 RESID 204 (N): N 120.480 120.480 119.363 1.117 RESID 204 (N): HA 4.628 4.628 4.652 -0.024 RESID 204 (N): CA 53.271 53.271 54.538 -1.266 RESID 204 (N): CB 38.788 38.788 38.789 -0.001 RESID 204 (N): H 8.367 8.367 7.844 0.523 RESID 205 (K): N 120.331 120.331 120.604 -0.273 RESID 205 (K): HA 4.222 4.222 4.390 -0.168 RESID 205 (K): CA 56.682 56.682 56.218 0.464 RESID 205 (K): CB 32.864 32.864 33.453 -0.590 RESID 205 (K): H 8.124 8.124 8.377 -0.253 RESID 206 (R): N 120.922 120.922 121.714 -0.792 RESID 206 (R): HA 4.214 4.214 4.224 -0.010 RESID 206 (R): CA 56.345 56.345 56.764 -0.419 RESID 206 (R): CB 30.697 30.697 29.780 0.917 RESID 206 (R): H 8.045 8.045 8.195 -0.150 RESID 207 (K): N 122.214 122.214 122.597 -0.383 RESID 207 (K): HA 4.235 4.235 4.486 -0.251 RESID 207 (K): CA 56.151 56.151 55.842 0.310 RESID 207 (K): CB 33.174 33.174 33.190 -0.016 RESID 207 (K): H 8.190 8.190 8.175 0.015 RESID 208 (I): N 121.192 121.192 119.541 1.651 RESID 208 (I): HA 4.043 4.043 4.442 -0.399 RESID 208 (I): CA 61.215 61.215 58.824 2.391 RESID 208 (I): CB 38.635 38.635 38.262 0.373 RESID 208 (I): H 8.108 8.108 7.807 0.301 RESID 209 (H): N 123.241 123.241 125.424 -2.183 RESID 209 (H): HA 4.758 4.758 4.625 0.133 RESID 209 (H): CA 55.061 55.061 55.955 -0.894 RESID 209 (H): CB 29.235 29.235 31.565 -2.330 RESID 209 (H): H 8.777 8.777 8.702 0.075 RESID 210 (L): N 124.314 124.314 118.709 5.605 RESID 210 (L): HA 4.173 4.173 4.289 -0.116 RESID 210 (L): CA 57.105 57.105 56.704 0.401 RESID 210 (L): CB 41.970 41.970 42.483 -0.513 RESID 210 (L): H 8.632 8.632 8.423 0.209 RESID 211 (S): N 113.580 113.580 112.146 1.434 RESID 211 (S): HA 4.218 4.218 4.628 -0.410 RESID 211 (S): CA 59.648 59.648 57.471 2.176 RESID 211 (S): CB 62.789 62.789 63.425 -0.636 RESID 211 (S): H 8.449 8.449 7.800 0.649 RESID 212 (E): N 120.551 120.551 123.877 -3.326 RESID 212 (E): HA 4.209 4.209 4.235 -0.026 RESID 212 (E): CA 57.535 57.535 56.477 1.058 RESID 212 (E): CB 29.760 29.760 30.253 -0.493 RESID 212 (E): H 7.916 7.916 8.370 -0.454 RESID 213 (L): N 120.474 120.474 125.068 -4.594 RESID 213 (L): HA 4.188 4.188 3.857 0.331 RESID 213 (L): CA 56.455 56.455 55.645 0.810 RESID 213 (L): CB 42.284 42.284 41.496 0.788 RESID 213 (L): H 7.918 7.918 8.671 -0.753 RESID 214 (M): N 116.728 116.728 116.811 -0.083 RESID 214 (M): HA 4.373 4.373 4.135 0.238 RESID 214 (M): CA 55.583 55.583 56.725 -1.143 RESID 214 (M): CB 32.313 32.313 32.103 0.210 RESID 214 (M): H 7.804 7.804 8.259 -0.455 RESID 215 (L): N 120.281 120.281 115.969 4.312 RESID 215 (L): HA 4.305 4.305 4.774 -0.469 RESID 215 (L): CA 55.333 55.333 55.742 -0.409 RESID 215 (L): CB 42.834 42.834 42.488 0.346 RESID 215 (L): H 7.506 7.506 8.491 -0.985 RESID 216 (E): N 118.711 118.711 118.057 0.654 RESID 216 (E): HA 4.291 4.291 4.464 -0.173 RESID 216 (E): CA 56.896 56.896 56.367 0.529 RESID 216 (E): CB 29.952 29.952 31.003 -1.051 RESID 216 (E): H 8.204 8.204 8.303 -0.099 RESID 217 (K): N 119.136 119.136 122.513 -3.377 RESID 217 (K): HA 4.334 4.334 4.528 -0.194 RESID 217 (K): CA 54.685 54.685 55.546 -0.861 RESID 217 (K): CB 33.689 33.689 32.487 1.202 RESID 217 (K): H 7.816 7.816 8.198 -0.382 RESID 218 (C): N 124.106 124.106 125.210 -1.104 RESID 218 (C): HA 2.313 2.313 4.318 -2.005 RESID 218 (C): CA 55.720 55.720 55.699 0.021 RESID 218 (C): CB 27.989 27.989 27.133 0.856 RESID 218 (C): H 8.269 8.269 8.647 -0.378 RESID 219 (P): HA 4.191 4.191 2.347 1.844 RESID 219 (P): CA 62.954 62.954 61.510 1.444 RESID 219 (P): CB 31.379 31.379 31.261 0.118 RESID 220 (F): N 119.568 119.568 120.279 -0.711 RESID 220 (F): HA 4.930 4.930 4.425 0.505 RESID 220 (F): CA 54.738 54.738 56.317 -1.579 RESID 220 (F): CB 39.808 39.808 38.183 1.625 RESID 220 (F): H 6.963 6.963 7.933 -0.970 RESID 221 (P): HA 4.290 4.290 4.411 -0.121 RESID 221 (P): CA 62.727 62.727 62.807 -0.080 RESID 221 (P): CB 32.251 32.251 31.804 0.447 RESID 222 (A): N 127.256 127.256 123.845 3.411 RESID 222 (A): HA 4.047 4.047 4.143 -0.096 RESID 222 (A): CA 53.784 53.784 51.976 1.808 RESID 222 (A): CB 18.266 18.266 19.194 -0.928 RESID 222 (A): H 8.718 8.718 8.195 0.523 RESID 223 (G): N 109.449 109.449 108.651 0.798 RESID 223 (G): CA 45.368 45.368 44.976 0.392 RESID 223 (G): H 8.825 8.825 8.678 0.147 RESID 224 (S): N 114.200 114.200 116.625 -2.425 RESID 224 (S): HA 4.444 4.444 4.390 0.054 RESID 224 (S): CA 58.172 58.172 57.883 0.290 RESID 224 (S): CB 65.665 65.665 64.851 0.814 RESID 224 (S): H 7.865 7.865 7.578 0.287 RESID 225 (D): N 122.800 122.800 122.056 0.744 RESID 225 (D): HA 4.349 4.349 4.357 -0.008 RESID 225 (D): CA 57.200 57.200 57.409 -0.209 RESID 225 (D): CB 40.259 40.259 40.323 -0.064 RESID 225 (D): H 8.904 8.904 8.722 0.182 RESID 226 (L): N 117.962 117.962 119.752 -1.790 RESID 226 (L): HA 3.751 3.751 3.688 0.063 RESID 226 (L): CA 57.402 57.402 57.674 -0.272 RESID 226 (L): CB 40.438 40.438 41.208 -0.770 RESID 226 (L): H 8.011 8.011 8.057 -0.046 RESID 227 (A): N 120.417 120.417 120.434 -0.017 RESID 227 (A): HA 4.056 4.056 4.119 -0.063 RESID 227 (A): CA 55.382 55.382 55.064 0.318 RESID 227 (A): CB 19.009 19.009 18.098 0.911 RESID 227 (A): H 7.669 7.669 7.726 -0.057 RESID 228 (Q): N 118.234 118.234 118.530 -0.296 RESID 228 (Q): HA 4.228 4.228 4.357 -0.129 RESID 228 (Q): CA 58.890 58.890 59.045 -0.155 RESID 228 (Q): CB 28.414 28.414 28.819 -0.405 RESID 228 (Q): H 7.995 7.995 8.247 -0.252 RESID 229 (K): N 118.957 118.957 119.885 -0.928 RESID 229 (K): HA 4.017 4.017 4.130 -0.113 RESID 229 (K): CA 58.993 58.993 59.038 -0.044 RESID 229 (K): CB 32.762 32.762 32.039 0.723 RESID 229 (K): H 7.961 7.961 8.421 -0.460 RESID 230 (W): N 120.011 120.011 123.128 -3.117 RESID 230 (W): HA 4.077 4.077 4.254 -0.177 RESID 230 (W): CA 61.572 61.572 62.678 -1.106 RESID 230 (W): CB 30.023 30.023 29.201 0.822 RESID 230 (W): H 8.362 8.362 8.566 -0.204 RESID 231 (H): N 114.262 114.262 116.777 -2.515 RESID 231 (H): HA 4.206 4.206 3.722 0.484 RESID 231 (H): CA 59.038 59.038 59.173 -0.135 RESID 231 (H): CB 28.578 28.578 29.674 -1.096 RESID 231 (H): H 8.338 8.338 8.328 0.011 RESID 232 (L): N 119.648 119.648 119.404 0.244 RESID 232 (L): HA 4.089 4.089 4.021 0.068 RESID 232 (L): CA 57.295 57.295 57.854 -0.559 RESID 232 (L): CB 42.318 42.318 42.429 -0.111 RESID 232 (L): H 7.876 7.876 8.132 -0.256 RESID 233 (I): N 118.927 118.927 117.230 1.697 RESID 233 (I): HA 3.777 3.777 4.033 -0.256 RESID 233 (I): CA 63.255 63.255 63.782 -0.527 RESID 233 (I): CB 38.340 38.340 37.517 0.823 RESID 233 (I): H 7.891 7.891 7.974 -0.083 RESID 234 (K): N 120.681 120.681 120.531 0.150 RESID 234 (K): HA 3.864 3.864 3.717 0.147 RESID 234 (K): CA 57.053 57.053 58.843 -1.790 RESID 234 (K): CB 31.715 31.715 32.145 -0.430 RESID 234 (K): H 7.856 7.856 8.098 -0.242 RESID 235 (Q): N 117.217 117.217 112.503 4.714 RESID 235 (Q): HA 4.134 4.134 4.415 -0.281 RESID 235 (Q): CA 56.436 56.436 55.399 1.037 RESID 235 (Q): CB 29.204 29.204 29.370 -0.166 RESID 235 (Q): H 7.783 7.783 7.512 0.271 RESID 236 (H): N 116.811 116.811 120.507 -3.696 RESID 236 (H): HA 4.667 4.667 4.781 -0.114 RESID 236 (H): CA 54.740 54.740 55.246 -0.506 RESID 236 (H): CB 28.918 28.918 33.003 -4.085 RESID 236 (H): H 8.036 8.036 7.740 0.296 RESID 237 (T): N 114.129 114.129 115.967 -1.838 RESID 237 (T): HA 4.285 4.285 4.515 -0.230 RESID 237 (T): CA 61.844 61.844 61.631 0.213 RESID 237 (T): CB 69.923 69.923 69.470 0.453 RESID 237 (T): H 7.886 7.886 8.250 -0.364 RESID 238 (A): N 127.265 127.265 130.679 -3.414 RESID 238 (A): HA 4.549 4.549 4.401 0.148 RESID 238 (A): CA 50.498 50.498 50.894 -0.396 RESID 238 (A): CB 18.350 18.350 18.312 0.038 RESID 238 (A): H 8.184 8.184 8.260 -0.076 RESID 239 (P): HA 4.416 4.416 4.492 -0.076 RESID 239 (P): CA 62.839 62.839 62.719 0.120 RESID 239 (P): CB 32.161 32.161 32.268 -0.107 RESID 240 (V): N 119.468 119.468 119.826 -0.358 RESID 240 (V): HA 4.080 4.080 4.272 -0.192 RESID 240 (V): CA 61.947 61.947 62.607 -0.660 RESID 240 (V): CB 33.040 33.040 31.647 1.393 RESID 240 (V): H 8.119 8.119 8.314 -0.195 RESID 241 (S): N 120.250 120.250 122.779 -2.529 RESID 241 (S): HA 4.724 4.724 4.833 -0.109 RESID 241 (S): CA 56.209 56.209 56.156 0.053 RESID 241 (S): CB 63.263 63.263 63.715 -0.452 RESID 241 (S): H 8.326 8.326 8.676 -0.350 RESID 242 (P): HA 4.387 4.387 4.639 -0.252 RESID 242 (P): CA 63.127 63.127 63.264 -0.137 RESID 242 (P): CB 32.107 32.107 32.444 -0.337 RESID 243 (H): N 117.518 117.518 116.962 0.556 RESID 243 (H): HA 4.689 4.689 4.348 0.341 RESID 243 (H): CA 54.072 54.072 56.530 -2.458 RESID 243 (H): CB 29.471 29.471 29.276 0.195 RESID 243 (H): H 8.297 8.297 8.924 -0.627 N HA C CA CB H RESID 177 (L): 3.153 0.260 ----- 0.388 1.890 0.424 RESID 178 (R): -0.332 0.011 ----- 0.250 1.008 -0.037 RESID 179 (Q): -2.180 -0.458 ----- 1.593 -2.289 -0.246 RESID 180 (R): 1.771 -0.214 ----- 0.470 0.229 -0.022 RESID 181 (L): 2.887 0.352 ----- 0.518 0.828 0.112 RESID 182 (Q): 3.544 0.263 ----- -0.991 1.629 -0.213 RESID 183 (D): 1.791 0.194 ----- -1.959 0.051 -0.365 RESID 184 (T): 2.148 -0.130 ----- 0.424 1.204 0.223 RESID 185 (V): -3.996 0.055 ----- 0.754 1.552 0.087 RESID 186 (G): 0.277 ----- ----- 0.444 ----- 0.454 RESID 187 (L): -1.085 -0.559 ----- 1.079 -1.744 -0.664 RESID 188 (C): -6.479 -0.351 ----- -0.835 -0.665 0.215 RESID 189 (F): -2.061 -0.452 ----- 0.096 4.125 -0.313 RESID 190 (P): ----- -0.268 ----- 0.121 1.571 ----- RESID 191 (M): 0.459 -0.344 ----- 0.855 -1.036 0.330 RESID 192 (R): 0.806 -0.478 ----- 0.167 1.385 -0.051 RESID 193 (T): -2.110 -0.272 ----- -0.491 -0.293 -0.402 RESID 194 (Y): -2.420 0.088 ----- -0.783 -0.159 -0.520 RESID 195 (S): 1.592 0.246 ----- -1.685 0.415 0.103 RESID 196 (K): 3.525 -0.144 ----- -0.366 0.157 -0.082 RESID 197 (Q): 0.883 -0.120 ----- 1.134 -0.951 0.456 RESID 198 (S): -2.005 0.345 ----- -0.396 1.737 -0.013 RESID 199 (K): -5.113 -0.102 ----- -0.155 0.173 0.109 RESID 200 (P): ----- -0.326 ----- 0.241 -0.298 ----- RESID 201 (L): 6.537 -0.877 ----- 1.465 -1.438 -0.416 RESID 202 (F): -1.278 0.344 ----- -1.259 0.364 -0.504 RESID 203 (S): -3.064 0.189 ----- 0.033 0.477 -0.586 RESID 204 (N): 1.117 -0.024 ----- -1.266 -0.001 0.523 RESID 205 (K): -0.273 -0.168 ----- 0.464 -0.590 -0.253 RESID 206 (R): -0.792 -0.010 ----- -0.419 0.917 -0.150 RESID 207 (K): -0.383 -0.251 ----- 0.310 -0.016 0.015 RESID 208 (I): 1.651 -0.399 ----- 2.391 0.373 0.301 RESID 209 (H): -2.183 0.133 ----- -0.894 -2.330 0.075 RESID 210 (L): 5.605 -0.116 ----- 0.401 -0.513 0.209 RESID 211 (S): 1.434 -0.410 ----- 2.176 -0.636 0.649 RESID 212 (E): -3.326 -0.026 ----- 1.058 -0.493 -0.454 RESID 213 (L): -4.594 0.331 ----- 0.810 0.788 -0.753 RESID 214 (M): -0.083 0.238 ----- -1.143 0.210 -0.455 RESID 215 (L): 4.312 -0.469 ----- -0.409 0.346 -0.985 RESID 216 (E): 0.654 -0.173 ----- 0.529 -1.051 -0.099 RESID 217 (K): -3.377 -0.194 ----- -0.861 1.202 -0.382 RESID 218 (C): -1.104 -2.005 ----- 0.021 0.856 -0.378 RESID 219 (P): ----- 1.844 ----- 1.444 0.118 ----- RESID 220 (F): -0.711 0.505 ----- -1.579 1.625 -0.970 RESID 221 (P): ----- -0.121 ----- -0.080 0.447 ----- RESID 222 (A): 3.411 -0.096 ----- 1.808 -0.928 0.523 RESID 223 (G): 0.798 ----- ----- 0.392 ----- 0.147 RESID 224 (S): -2.425 0.054 ----- 0.290 0.814 0.287 RESID 225 (D): 0.744 -0.008 ----- -0.209 -0.064 0.182 RESID 226 (L): -1.790 0.063 ----- -0.272 -0.770 -0.046 RESID 227 (A): -0.017 -0.063 ----- 0.318 0.911 -0.057 RESID 228 (Q): -0.296 -0.129 ----- -0.155 -0.405 -0.252 RESID 229 (K): -0.928 -0.113 ----- -0.044 0.723 -0.460 RESID 230 (W): -3.117 -0.177 ----- -1.106 0.822 -0.204 RESID 231 (H): -2.515 0.484 ----- -0.135 -1.096 0.011 RESID 232 (L): 0.244 0.068 ----- -0.559 -0.111 -0.256 RESID 233 (I): 1.697 -0.256 ----- -0.527 0.823 -0.083 RESID 234 (K): 0.150 0.147 ----- -1.790 -0.430 -0.242 RESID 235 (Q): 4.714 -0.281 ----- 1.037 -0.166 0.271 RESID 236 (H): -3.696 -0.114 ----- -0.506 -4.085 0.296 RESID 237 (T): -1.838 -0.230 ----- 0.213 0.453 -0.364 RESID 238 (A): -3.414 0.148 ----- -0.396 0.038 -0.076 RESID 239 (P): ----- -0.076 ----- 0.120 -0.107 ----- RESID 240 (V): -0.358 -0.192 ----- -0.660 1.393 -0.195 RESID 241 (S): -2.529 -0.109 ----- 0.053 -0.452 -0.350 RESID 242 (P): ----- -0.252 ----- -0.137 -0.337 ----- RESID 243 (H): 0.556 0.341 ----- -2.458 0.195 -0.627 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 61 Average Difference: 0.253 +/- 2.658 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 70 Average Difference: 0.074 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 68 Average Difference: 0.014 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 66 Average Difference: -0.120 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 61 Average Difference: 0.107 +/- 0.364 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.223 0.282 RESID 176 (S): CA 57.901 57.901 58.722 -0.821 RESID 176 (S): CB 63.955 63.955 63.442 0.513 RESID 177 (L): N 124.292 124.292 117.626 6.666 RESID 177 (L): HA 4.291 4.291 4.693 -0.402 RESID 177 (L): CA 55.620 55.620 54.358 1.262 RESID 177 (L): CB 42.389 42.389 43.887 -1.498 RESID 177 (L): H 8.509 8.509 7.907 0.602 RESID 178 (R): N 120.240 120.240 118.325 1.915 RESID 178 (R): HA 4.219 4.219 3.974 0.245 RESID 178 (R): CA 56.755 56.755 56.865 -0.110 RESID 178 (R): CB 30.701 30.701 28.631 2.070 RESID 178 (R): H 8.245 8.245 8.733 -0.488 RESID 179 (Q): N 120.577 120.577 118.446 2.131 RESID 179 (Q): HA 4.290 4.290 4.180 0.110 RESID 179 (Q): CA 56.618 56.618 56.307 0.311 RESID 179 (Q): CB 29.428 29.428 29.274 0.154 RESID 179 (Q): H 8.194 8.194 7.929 0.265 RESID 180 (R): N 121.596 121.596 118.876 2.720 RESID 180 (R): HA 4.242 4.242 4.158 0.084 RESID 180 (R): CA 56.372 56.372 56.181 0.191 RESID 180 (R): CB 30.830 30.830 28.901 1.929 RESID 180 (R): H 8.347 8.347 8.472 -0.125 RESID 181 (L): N 122.669 122.669 117.923 4.746 RESID 181 (L): HA 4.246 4.246 4.866 -0.620 RESID 181 (L): CA 55.758 55.758 54.400 1.358 RESID 181 (L): CB 42.261 42.261 42.884 -0.623 RESID 181 (L): H 8.272 8.272 7.645 0.627 RESID 182 (Q): N 119.205 119.205 117.017 2.188 RESID 182 (Q): HA 4.242 4.242 4.507 -0.265 RESID 182 (Q): CA 56.452 56.452 55.127 1.325 RESID 182 (Q): CB 29.838 29.838 29.434 0.404 RESID 182 (Q): H 8.279 8.279 8.542 -0.263 RESID 183 (D): N 120.061 120.061 122.491 -2.430 RESID 183 (D): HA 4.621 4.621 4.491 0.130 RESID 183 (D): CA 54.458 54.458 56.119 -1.661 RESID 183 (D): CB 40.744 40.744 40.831 -0.087 RESID 183 (D): H 8.182 8.182 8.566 -0.384 RESID 184 (T): N 112.892 112.892 111.699 1.193 RESID 184 (T): HA 4.288 4.288 4.581 -0.293 RESID 184 (T): CA 61.912 61.912 61.237 0.675 RESID 184 (T): CB 69.739 69.739 68.555 1.184 RESID 184 (T): H 7.980 7.980 7.685 0.295 RESID 185 (V): N 121.435 121.435 118.912 2.523 RESID 185 (V): HA 4.041 4.041 3.652 0.389 RESID 185 (V): CA 62.890 62.890 63.964 -1.073 RESID 185 (V): CB 32.642 32.642 29.616 3.026 RESID 185 (V): H 7.980 7.980 8.331 -0.351 RESID 186 (G): N 110.923 110.923 109.918 1.005 RESID 186 (G): CA 45.424 45.424 45.544 -0.119 RESID 186 (G): H 8.326 8.326 8.200 0.126 RESID 187 (L): N 120.586 120.586 119.350 1.236 RESID 187 (L): HA 4.261 4.261 4.130 0.131 RESID 187 (L): CA 55.351 55.351 55.662 -0.311 RESID 187 (L): CB 42.624 42.624 41.576 1.048 RESID 187 (L): H 7.899 7.899 8.029 -0.130 RESID 188 (C): N 118.574 118.574 117.934 0.640 RESID 188 (C): HA 4.374 4.374 4.743 -0.369 RESID 188 (C): CA 57.984 57.984 58.067 -0.083 RESID 188 (C): CB 28.232 28.232 29.009 -0.777 RESID 188 (C): H 8.089 8.089 8.207 -0.118 RESID 189 (F): N 122.189 122.189 122.117 0.072 RESID 189 (F): HA 4.241 4.241 4.691 -0.450 RESID 189 (F): CA 55.932 55.932 55.709 0.223 RESID 189 (F): CB 43.424 43.424 39.541 3.883 RESID 189 (F): H 8.158 8.158 8.827 -0.669 RESID 190 (P): HA 4.386 4.386 4.393 -0.007 RESID 190 (P): CA 63.412 63.412 63.420 -0.009 RESID 190 (P): CB 32.117 32.117 31.320 0.797 RESID 191 (M): N 119.453 119.453 121.566 -2.113 RESID 191 (M): HA 4.406 4.406 3.971 0.435 RESID 191 (M): CA 55.650 55.650 57.281 -1.631 RESID 191 (M): CB 32.680 32.680 31.690 0.990 RESID 191 (M): H 8.289 8.289 8.230 0.059 RESID 192 (R): N 121.389 121.389 117.034 4.355 RESID 192 (R): HA 4.261 4.261 4.472 -0.211 RESID 192 (R): CA 56.353 56.353 56.939 -0.586 RESID 192 (R): CB 30.961 30.961 31.854 -0.893 RESID 192 (R): H 8.240 8.240 8.422 -0.182 RESID 193 (T): N 114.176 114.176 113.471 0.705 RESID 193 (T): HA 4.256 4.256 3.651 0.605 RESID 193 (T): CA 61.472 61.472 62.702 -1.230 RESID 193 (T): CB 69.863 69.863 68.181 1.682 RESID 193 (T): H 7.986 7.986 7.796 0.190 RESID 194 (Y): N 121.471 121.471 117.337 4.134 RESID 194 (Y): HA 4.571 4.571 4.110 0.461 RESID 194 (Y): CA 57.694 57.694 57.905 -0.211 RESID 194 (Y): CB 39.137 39.137 35.842 3.295 RESID 194 (Y): H 8.156 8.156 7.956 0.200 RESID 195 (S): N 116.763 116.763 114.360 2.403 RESID 195 (S): HA 4.370 4.370 4.298 0.072 RESID 195 (S): CA 58.098 58.098 59.589 -1.491 RESID 195 (S): CB 63.873 63.873 64.013 -0.140 RESID 195 (S): H 8.122 8.122 8.016 0.106 RESID 196 (K): N 122.606 122.606 119.958 2.648 RESID 196 (K): HA 4.240 4.240 4.344 -0.104 RESID 196 (K): CA 56.804 56.804 55.706 1.098 RESID 196 (K): CB 33.055 33.055 32.947 0.108 RESID 196 (K): H 8.271 8.271 7.797 0.474 RESID 197 (Q): N 120.211 120.211 118.779 1.432 RESID 197 (Q): HA 4.315 4.315 4.124 0.191 RESID 197 (Q): CA 55.905 55.905 56.775 -0.870 RESID 197 (Q): CB 29.625 29.625 28.324 1.301 RESID 197 (Q): H 8.242 8.242 8.454 -0.212 RESID 198 (S): N 116.874 116.874 122.113 -5.239 RESID 198 (S): HA 4.378 4.378 4.514 -0.136 RESID 198 (S): CA 58.228 58.228 58.509 -0.281 RESID 198 (S): CB 63.859 63.859 62.366 1.493 RESID 198 (S): H 8.231 8.231 8.662 -0.431 RESID 199 (K): N 123.213 123.213 123.284 -0.071 RESID 199 (K): HA 4.555 4.555 4.745 -0.190 RESID 199 (K): CA 54.311 54.311 54.365 -0.055 RESID 199 (K): CB 32.707 32.707 32.708 -0.001 RESID 199 (K): H 8.165 8.165 7.981 0.184 RESID 200 (P): HA 4.302 4.302 4.587 -0.285 RESID 200 (P): CA 62.922 62.922 62.761 0.161 RESID 200 (P): CB 32.036 32.036 32.483 -0.447 RESID 201 (L): N 121.543 121.543 116.389 5.154 RESID 201 (L): HA 4.194 4.194 5.048 -0.854 RESID 201 (L): CA 55.166 55.166 53.947 1.219 RESID 201 (L): CB 42.593 42.593 44.315 -1.722 RESID 201 (L): H 8.155 8.155 8.170 -0.015 RESID 202 (F): N 119.250 119.250 120.465 -1.215 RESID 202 (F): HA 4.618 4.618 4.879 -0.261 RESID 202 (F): CA 57.263 57.263 57.496 -0.233 RESID 202 (F): CB 39.654 39.654 41.248 -1.594 RESID 202 (F): H 8.067 8.067 8.408 -0.341 RESID 203 (S): N 116.041 116.041 118.176 -2.135 RESID 203 (S): HA 4.373 4.373 4.761 -0.388 RESID 203 (S): CA 58.103 58.103 58.516 -0.412 RESID 203 (S): CB 63.765 63.765 63.158 0.606 RESID 203 (S): H 8.124 8.124 8.790 -0.666 RESID 204 (N): N 120.480 120.480 122.916 -2.436 RESID 204 (N): HA 4.628 4.628 4.867 -0.239 RESID 204 (N): CA 53.271 53.271 53.056 0.215 RESID 204 (N): CB 38.788 38.788 39.380 -0.592 RESID 204 (N): H 8.367 8.367 8.889 -0.522 RESID 205 (K): N 120.331 120.331 120.630 -0.299 RESID 205 (K): HA 4.222 4.222 4.296 -0.074 RESID 205 (K): CA 56.682 56.682 57.042 -0.360 RESID 205 (K): CB 32.864 32.864 33.029 -0.166 RESID 205 (K): H 8.124 8.124 8.073 0.051 RESID 206 (R): N 120.922 120.922 119.978 0.944 RESID 206 (R): HA 4.214 4.214 4.074 0.140 RESID 206 (R): CA 56.345 56.345 56.841 -0.496 RESID 206 (R): CB 30.697 30.697 29.858 0.839 RESID 206 (R): H 8.045 8.045 8.599 -0.554 RESID 207 (K): N 122.214 122.214 121.059 1.155 RESID 207 (K): HA 4.235 4.235 4.595 -0.360 RESID 207 (K): CA 56.151 56.151 55.425 0.726 RESID 207 (K): CB 33.174 33.174 33.892 -0.718 RESID 207 (K): H 8.190 8.190 7.767 0.423 RESID 208 (I): N 121.192 121.192 119.382 1.810 RESID 208 (I): HA 4.043 4.043 4.544 -0.501 RESID 208 (I): CA 61.215 61.215 60.112 1.103 RESID 208 (I): CB 38.635 38.635 40.090 -1.455 RESID 208 (I): H 8.108 8.108 8.408 -0.300 RESID 209 (H): N 123.241 123.241 125.234 -1.993 RESID 209 (H): HA 4.758 4.758 4.621 0.137 RESID 209 (H): CA 55.061 55.061 55.812 -0.751 RESID 209 (H): CB 29.235 29.235 31.379 -2.144 RESID 209 (H): H 8.777 8.777 9.175 -0.398 RESID 210 (L): N 124.314 124.314 122.680 1.634 RESID 210 (L): HA 4.173 4.173 4.373 -0.200 RESID 210 (L): CA 57.105 57.105 55.938 1.167 RESID 210 (L): CB 41.970 41.970 42.041 -0.071 RESID 210 (L): H 8.632 8.632 7.983 0.649 RESID 211 (S): N 113.580 113.580 112.275 1.305 RESID 211 (S): HA 4.218 4.218 4.497 -0.279 RESID 211 (S): CA 59.648 59.648 57.666 1.982 RESID 211 (S): CB 62.789 62.789 63.575 -0.786 RESID 211 (S): H 8.449 8.449 7.656 0.793 RESID 212 (E): N 120.551 120.551 120.896 -0.345 RESID 212 (E): HA 4.209 4.209 4.399 -0.190 RESID 212 (E): CA 57.535 57.535 56.598 0.937 RESID 212 (E): CB 29.760 29.760 30.062 -0.302 RESID 212 (E): H 7.916 7.916 7.695 0.221 RESID 213 (L): N 120.474 120.474 117.652 2.822 RESID 213 (L): HA 4.188 4.188 4.431 -0.243 RESID 213 (L): CA 56.455 56.455 55.609 0.846 RESID 213 (L): CB 42.284 42.284 42.050 0.234 RESID 213 (L): H 7.918 7.918 8.253 -0.335 RESID 214 (M): N 116.728 116.728 123.510 -6.782 RESID 214 (M): HA 4.373 4.373 4.759 -0.386 RESID 214 (M): CA 55.583 55.583 54.284 1.299 RESID 214 (M): CB 32.313 32.313 35.343 -3.030 RESID 214 (M): H 7.804 7.804 8.141 -0.337 RESID 215 (L): N 120.281 120.281 115.669 4.612 RESID 215 (L): HA 4.305 4.305 4.483 -0.178 RESID 215 (L): CA 55.333 55.333 55.001 0.332 RESID 215 (L): CB 42.834 42.834 42.985 -0.151 RESID 215 (L): H 7.506 7.506 8.371 -0.865 RESID 216 (E): N 118.711 118.711 118.655 0.056 RESID 216 (E): HA 4.291 4.291 4.112 0.179 RESID 216 (E): CA 56.896 56.896 57.626 -0.730 RESID 216 (E): CB 29.952 29.952 29.090 0.862 RESID 216 (E): H 8.204 8.204 8.446 -0.242 RESID 217 (K): N 119.136 119.136 118.304 0.832 RESID 217 (K): HA 4.334 4.334 4.539 -0.205 RESID 217 (K): CA 54.685 54.685 55.544 -0.858 RESID 217 (K): CB 33.689 33.689 34.321 -0.632 RESID 217 (K): H 7.816 7.816 7.910 -0.094 RESID 218 (C): N 124.106 124.106 123.085 1.021 RESID 218 (C): HA 2.313 2.313 4.707 -2.394 RESID 218 (C): CA 55.720 55.720 57.534 -1.814 RESID 218 (C): CB 27.989 27.989 27.319 0.670 RESID 218 (C): H 8.269 8.269 8.593 -0.324 RESID 219 (P): HA 4.191 4.191 4.027 0.164 RESID 219 (P): CA 62.954 62.954 62.843 0.111 RESID 219 (P): CB 31.379 31.379 31.758 -0.379 RESID 220 (F): N 119.568 119.568 115.812 3.756 RESID 220 (F): HA 4.930 4.930 4.897 0.033 RESID 220 (F): CA 54.738 54.738 54.517 0.221 RESID 220 (F): CB 39.808 39.808 37.273 2.534 RESID 220 (F): H 6.963 6.963 7.025 -0.062 RESID 221 (P): HA 4.290 4.290 4.474 -0.184 RESID 221 (P): CA 62.727 62.727 62.233 0.494 RESID 221 (P): CB 32.251 32.251 32.617 -0.366 RESID 222 (A): N 127.256 127.256 122.813 4.443 RESID 222 (A): HA 4.047 4.047 4.317 -0.270 RESID 222 (A): CA 53.784 53.784 52.926 0.858 RESID 222 (A): CB 18.266 18.266 19.021 -0.755 RESID 222 (A): H 8.718 8.718 8.200 0.518 RESID 223 (G): N 109.449 109.449 110.244 -0.795 RESID 223 (G): CA 45.368 45.368 45.340 0.028 RESID 223 (G): H 8.825 8.825 8.745 0.080 RESID 224 (S): N 114.200 114.200 113.811 0.389 RESID 224 (S): HA 4.444 4.444 4.640 -0.196 RESID 224 (S): CA 58.172 58.172 57.001 1.171 RESID 224 (S): CB 65.665 65.665 65.375 0.290 RESID 224 (S): H 7.865 7.865 7.783 0.082 RESID 225 (D): N 122.800 122.800 123.299 -0.499 RESID 225 (D): HA 4.349 4.349 4.472 -0.123 RESID 225 (D): CA 57.200 57.200 56.131 1.069 RESID 225 (D): CB 40.259 40.259 40.869 -0.610 RESID 225 (D): H 8.904 8.904 8.660 0.244 RESID 226 (L): N 117.962 117.962 119.336 -1.374 RESID 226 (L): HA 3.751 3.751 4.039 -0.288 RESID 226 (L): CA 57.402 57.402 56.745 0.657 RESID 226 (L): CB 40.438 40.438 41.677 -1.239 RESID 226 (L): H 8.011 8.011 7.919 0.092 RESID 227 (A): N 120.417 120.417 121.453 -1.036 RESID 227 (A): HA 4.056 4.056 2.016 2.040 RESID 227 (A): CA 55.382 55.382 54.623 0.759 RESID 227 (A): CB 19.009 19.009 17.493 1.516 RESID 227 (A): H 7.669 7.669 8.020 -0.351 RESID 228 (Q): N 118.234 118.234 117.641 0.593 RESID 228 (Q): HA 4.228 4.228 3.887 0.341 RESID 228 (Q): CA 58.890 58.890 58.989 -0.099 RESID 228 (Q): CB 28.414 28.414 28.346 0.068 RESID 228 (Q): H 7.995 7.995 8.343 -0.348 RESID 229 (K): N 118.957 118.957 118.975 -0.018 RESID 229 (K): HA 4.017 4.017 4.096 -0.078 RESID 229 (K): CA 58.993 58.993 58.790 0.203 RESID 229 (K): CB 32.762 32.762 32.347 0.415 RESID 229 (K): H 7.961 7.961 7.987 -0.026 RESID 230 (W): N 120.011 120.011 122.788 -2.777 RESID 230 (W): HA 4.077 4.077 4.290 -0.213 RESID 230 (W): CA 61.572 61.572 61.965 -0.393 RESID 230 (W): CB 30.023 30.023 30.162 -0.139 RESID 230 (W): H 8.362 8.362 8.491 -0.129 RESID 231 (H): N 114.262 114.262 119.414 -5.152 RESID 231 (H): HA 4.206 4.206 4.457 -0.251 RESID 231 (H): CA 59.038 59.038 60.104 -1.066 RESID 231 (H): CB 28.578 28.578 30.044 -1.466 RESID 231 (H): H 8.338 8.338 8.041 0.297 RESID 232 (L): N 119.648 119.648 119.136 0.512 RESID 232 (L): HA 4.089 4.089 4.093 -0.004 RESID 232 (L): CA 57.295 57.295 57.499 -0.204 RESID 232 (L): CB 42.318 42.318 42.362 -0.044 RESID 232 (L): H 7.876 7.876 8.267 -0.391 RESID 233 (I): N 118.927 118.927 115.591 3.336 RESID 233 (I): HA 3.777 3.777 3.653 0.124 RESID 233 (I): CA 63.255 63.255 62.866 0.389 RESID 233 (I): CB 38.340 38.340 38.189 0.151 RESID 233 (I): H 7.891 7.891 7.267 0.624 RESID 234 (K): N 120.681 120.681 117.407 3.274 RESID 234 (K): HA 3.864 3.864 3.560 0.304 RESID 234 (K): CA 57.053 57.053 57.664 -0.611 RESID 234 (K): CB 31.715 31.715 32.005 -0.290 RESID 234 (K): H 7.856 7.856 7.896 -0.040 RESID 235 (Q): N 117.217 117.217 120.133 -2.916 RESID 235 (Q): HA 4.134 4.134 4.391 -0.257 RESID 235 (Q): CA 56.436 56.436 57.384 -0.948 RESID 235 (Q): CB 29.204 29.204 29.256 -0.052 RESID 235 (Q): H 7.783 7.783 8.578 -0.795 RESID 236 (H): N 116.811 116.811 115.500 1.311 RESID 236 (H): HA 4.667 4.667 4.699 -0.032 RESID 236 (H): CA 54.740 54.740 55.418 -0.678 RESID 236 (H): CB 28.918 28.918 33.443 -4.525 RESID 236 (H): H 8.036 8.036 7.622 0.414 RESID 237 (T): N 114.129 114.129 115.569 -1.440 RESID 237 (T): HA 4.285 4.285 4.569 -0.284 RESID 237 (T): CA 61.844 61.844 61.436 0.408 RESID 237 (T): CB 69.923 69.923 68.515 1.408 RESID 237 (T): H 7.886 7.886 8.283 -0.397 RESID 238 (A): N 127.265 127.265 128.567 -1.302 RESID 238 (A): HA 4.549 4.549 4.678 -0.129 RESID 238 (A): CA 50.498 50.498 49.702 0.796 RESID 238 (A): CB 18.350 18.350 18.863 -0.513 RESID 238 (A): H 8.184 8.184 8.395 -0.211 RESID 239 (P): HA 4.416 4.416 4.654 -0.238 RESID 239 (P): CA 62.839 62.839 62.411 0.428 RESID 239 (P): CB 32.161 32.161 32.721 -0.560 RESID 240 (V): N 119.468 119.468 113.346 6.122 RESID 240 (V): HA 4.080 4.080 3.799 0.281 RESID 240 (V): CA 61.947 61.947 63.231 -1.284 RESID 240 (V): CB 33.040 33.040 29.524 3.515 RESID 240 (V): H 8.119 8.119 8.497 -0.378 RESID 241 (S): N 120.250 120.250 115.543 4.707 RESID 241 (S): HA 4.724 4.724 4.858 -0.134 RESID 241 (S): CA 56.209 56.209 56.229 -0.020 RESID 241 (S): CB 63.263 63.263 64.127 -0.864 RESID 241 (S): H 8.326 8.326 7.997 0.329 RESID 242 (P): HA 4.387 4.387 4.308 0.079 RESID 242 (P): CA 63.127 63.127 63.270 -0.143 RESID 242 (P): CB 32.107 32.107 31.355 0.751 RESID 243 (H): N 117.518 117.518 121.406 -3.888 RESID 243 (H): HA 4.689 4.689 4.543 0.146 RESID 243 (H): CA 54.072 54.072 55.554 -1.482 RESID 243 (H): CB 29.471 29.471 29.872 -0.401 RESID 243 (H): H 8.297 8.297 7.901 0.396 N HA C CA CB H RESID 177 (L): 6.666 -0.402 ----- 1.262 -1.498 0.602 RESID 178 (R): 1.915 0.245 ----- -0.110 2.070 -0.488 RESID 179 (Q): 2.131 0.110 ----- 0.311 0.154 0.265 RESID 180 (R): 2.720 0.084 ----- 0.191 1.929 -0.125 RESID 181 (L): 4.746 -0.620 ----- 1.358 -0.623 0.627 RESID 182 (Q): 2.188 -0.265 ----- 1.325 0.404 -0.263 RESID 183 (D): -2.430 0.130 ----- -1.661 -0.087 -0.384 RESID 184 (T): 1.193 -0.293 ----- 0.675 1.184 0.295 RESID 185 (V): 2.523 0.389 ----- -1.073 3.026 -0.351 RESID 186 (G): 1.005 ----- ----- -0.119 ----- 0.126 RESID 187 (L): 1.236 0.131 ----- -0.311 1.048 -0.130 RESID 188 (C): 0.640 -0.369 ----- -0.083 -0.777 -0.118 RESID 189 (F): 0.072 -0.450 ----- 0.223 3.883 -0.669 RESID 190 (P): ----- -0.007 ----- -0.009 0.797 ----- RESID 191 (M): -2.113 0.435 ----- -1.631 0.990 0.059 RESID 192 (R): 4.355 -0.211 ----- -0.586 -0.893 -0.182 RESID 193 (T): 0.705 0.605 ----- -1.230 1.682 0.190 RESID 194 (Y): 4.134 0.461 ----- -0.211 3.295 0.200 RESID 195 (S): 2.403 0.072 ----- -1.491 -0.140 0.106 RESID 196 (K): 2.648 -0.104 ----- 1.098 0.108 0.474 RESID 197 (Q): 1.432 0.191 ----- -0.870 1.301 -0.212 RESID 198 (S): -5.239 -0.136 ----- -0.281 1.493 -0.431 RESID 199 (K): -0.071 -0.190 ----- -0.055 -0.001 0.184 RESID 200 (P): ----- -0.285 ----- 0.161 -0.447 ----- RESID 201 (L): 5.154 -0.854 ----- 1.219 -1.722 -0.015 RESID 202 (F): -1.215 -0.261 ----- -0.233 -1.594 -0.341 RESID 203 (S): -2.135 -0.388 ----- -0.412 0.606 -0.666 RESID 204 (N): -2.436 -0.239 ----- 0.215 -0.592 -0.522 RESID 205 (K): -0.299 -0.074 ----- -0.360 -0.166 0.051 RESID 206 (R): 0.944 0.140 ----- -0.496 0.839 -0.554 RESID 207 (K): 1.155 -0.360 ----- 0.726 -0.718 0.423 RESID 208 (I): 1.810 -0.501 ----- 1.103 -1.455 -0.300 RESID 209 (H): -1.993 0.137 ----- -0.751 -2.144 -0.398 RESID 210 (L): 1.634 -0.200 ----- 1.167 -0.071 0.649 RESID 211 (S): 1.305 -0.279 ----- 1.982 -0.786 0.793 RESID 212 (E): -0.345 -0.190 ----- 0.937 -0.302 0.221 RESID 213 (L): 2.822 -0.243 ----- 0.846 0.234 -0.335 RESID 214 (M): -6.782 -0.386 ----- 1.299 -3.030 -0.337 RESID 215 (L): 4.612 -0.178 ----- 0.332 -0.151 -0.865 RESID 216 (E): 0.056 0.179 ----- -0.730 0.862 -0.242 RESID 217 (K): 0.832 -0.205 ----- -0.858 -0.632 -0.094 RESID 218 (C): 1.021 -2.394 ----- -1.814 0.670 -0.324 RESID 219 (P): ----- 0.164 ----- 0.111 -0.379 ----- RESID 220 (F): 3.756 0.033 ----- 0.221 2.534 -0.062 RESID 221 (P): ----- -0.184 ----- 0.494 -0.366 ----- RESID 222 (A): 4.443 -0.270 ----- 0.858 -0.755 0.518 RESID 223 (G): -0.795 ----- ----- 0.028 ----- 0.080 RESID 224 (S): 0.389 -0.196 ----- 1.171 0.290 0.082 RESID 225 (D): -0.499 -0.123 ----- 1.069 -0.610 0.244 RESID 226 (L): -1.374 -0.288 ----- 0.657 -1.239 0.092 RESID 227 (A): -1.036 2.040 ----- 0.759 1.516 -0.351 RESID 228 (Q): 0.593 0.341 ----- -0.099 0.068 -0.348 RESID 229 (K): -0.018 -0.078 ----- 0.203 0.415 -0.026 RESID 230 (W): -2.777 -0.213 ----- -0.393 -0.139 -0.129 RESID 231 (H): -5.152 -0.251 ----- -1.066 -1.466 0.297 RESID 232 (L): 0.512 -0.004 ----- -0.204 -0.044 -0.391 RESID 233 (I): 3.336 0.124 ----- 0.389 0.151 0.624 RESID 234 (K): 3.274 0.304 ----- -0.611 -0.290 -0.040 RESID 235 (Q): -2.916 -0.257 ----- -0.948 -0.052 -0.795 RESID 236 (H): 1.311 -0.032 ----- -0.678 -4.525 0.414 RESID 237 (T): -1.440 -0.284 ----- 0.408 1.408 -0.397 RESID 238 (A): -1.302 -0.129 ----- 0.796 -0.513 -0.211 RESID 239 (P): ----- -0.238 ----- 0.428 -0.560 ----- RESID 240 (V): 6.122 0.281 ----- -1.284 3.515 -0.378 RESID 241 (S): 4.707 -0.134 ----- -0.020 -0.864 0.329 RESID 242 (P): ----- 0.079 ----- -0.143 0.751 ----- RESID 243 (H): -3.888 0.146 ----- -1.482 -0.401 0.396 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 61 Average Difference: -0.758 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 70 Average Difference: 0.073 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.855 ppm Count: 68 Average Difference: -0.013 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 66 Average Difference: -0.117 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 61 Average Difference: 0.051 +/- 0.386 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.248 0.257 RESID 176 (S): CA 57.901 57.901 58.118 -0.217 RESID 176 (S): CB 63.955 63.955 63.514 0.441 RESID 177 (L): N 124.292 124.292 123.174 1.118 RESID 177 (L): HA 4.291 4.291 4.242 0.049 RESID 177 (L): CA 55.620 55.620 55.590 0.030 RESID 177 (L): CB 42.389 42.389 42.301 0.088 RESID 177 (L): H 8.509 8.509 8.305 0.204 RESID 178 (R): N 120.240 120.240 122.283 -2.043 RESID 178 (R): HA 4.219 4.219 4.594 -0.375 RESID 178 (R): CA 56.755 56.755 55.263 1.492 RESID 178 (R): CB 30.701 30.701 29.828 0.873 RESID 178 (R): H 8.245 8.245 8.354 -0.109 RESID 179 (Q): N 120.577 120.577 122.056 -1.479 RESID 179 (Q): HA 4.290 4.290 4.609 -0.319 RESID 179 (Q): CA 56.618 56.618 55.715 0.903 RESID 179 (Q): CB 29.428 29.428 30.330 -0.902 RESID 179 (Q): H 8.194 8.194 8.376 -0.182 RESID 180 (R): N 121.596 121.596 120.496 1.100 RESID 180 (R): HA 4.242 4.242 4.368 -0.126 RESID 180 (R): CA 56.372 56.372 55.550 0.822 RESID 180 (R): CB 30.830 30.830 30.944 -0.114 RESID 180 (R): H 8.347 8.347 8.240 0.107 RESID 181 (L): N 122.669 122.669 122.276 0.393 RESID 181 (L): HA 4.246 4.246 4.164 0.082 RESID 181 (L): CA 55.758 55.758 55.278 0.480 RESID 181 (L): CB 42.261 42.261 41.115 1.146 RESID 181 (L): H 8.272 8.272 8.483 -0.211 RESID 182 (Q): N 119.205 119.205 117.563 1.642 RESID 182 (Q): HA 4.242 4.242 4.504 -0.262 RESID 182 (Q): CA 56.452 56.452 55.195 1.257 RESID 182 (Q): CB 29.838 29.838 29.485 0.353 RESID 182 (Q): H 8.279 8.279 8.203 0.076 RESID 183 (D): N 120.061 120.061 122.032 -1.971 RESID 183 (D): HA 4.621 4.621 4.627 -0.006 RESID 183 (D): CA 54.458 54.458 55.452 -0.994 RESID 183 (D): CB 40.744 40.744 41.303 -0.559 RESID 183 (D): H 8.182 8.182 8.639 -0.457 RESID 184 (T): N 112.892 112.892 112.483 0.409 RESID 184 (T): HA 4.288 4.288 4.441 -0.153 RESID 184 (T): CA 61.912 61.912 61.710 0.202 RESID 184 (T): CB 69.739 69.739 69.994 -0.255 RESID 184 (T): H 7.980 7.980 7.550 0.430 RESID 185 (V): N 121.435 121.435 121.224 0.211 RESID 185 (V): HA 4.041 4.041 3.746 0.295 RESID 185 (V): CA 62.890 62.890 63.346 -0.456 RESID 185 (V): CB 32.642 32.642 30.137 2.506 RESID 185 (V): H 7.980 7.980 8.107 -0.127 RESID 186 (G): N 110.923 110.923 111.249 -0.326 RESID 186 (G): CA 45.424 45.424 45.268 0.156 RESID 186 (G): H 8.326 8.326 8.071 0.255 RESID 187 (L): N 120.586 120.586 120.649 -0.063 RESID 187 (L): HA 4.261 4.261 4.103 0.158 RESID 187 (L): CA 55.351 55.351 55.451 -0.100 RESID 187 (L): CB 42.624 42.624 40.620 2.004 RESID 187 (L): H 7.899 7.899 8.370 -0.471 RESID 188 (C): N 118.574 118.574 118.997 -0.423 RESID 188 (C): HA 4.374 4.374 4.181 0.193 RESID 188 (C): CA 57.984 57.984 59.394 -1.410 RESID 188 (C): CB 28.232 28.232 28.109 0.123 RESID 188 (C): H 8.089 8.089 7.818 0.271 RESID 189 (F): N 122.189 122.189 122.290 -0.101 RESID 189 (F): HA 4.241 4.241 4.882 -0.641 RESID 189 (F): CA 55.932 55.932 53.748 2.184 RESID 189 (F): CB 43.424 43.424 38.505 4.918 RESID 189 (F): H 8.158 8.158 7.474 0.684 RESID 190 (P): HA 4.386 4.386 4.408 -0.022 RESID 190 (P): CA 63.412 63.412 62.335 1.077 RESID 190 (P): CB 32.117 32.117 32.606 -0.489 RESID 191 (M): N 119.453 119.453 119.866 -0.413 RESID 191 (M): HA 4.406 4.406 4.474 -0.068 RESID 191 (M): CA 55.650 55.650 55.200 0.450 RESID 191 (M): CB 32.680 32.680 32.655 0.025 RESID 191 (M): H 8.289 8.289 8.439 -0.150 RESID 192 (R): N 121.389 121.389 124.164 -2.775 RESID 192 (R): HA 4.261 4.261 4.172 0.089 RESID 192 (R): CA 56.353 56.353 57.540 -1.187 RESID 192 (R): CB 30.961 30.961 30.349 0.612 RESID 192 (R): H 8.240 8.240 8.784 -0.544 RESID 193 (T): N 114.176 114.176 111.968 2.208 RESID 193 (T): HA 4.256 4.256 4.592 -0.336 RESID 193 (T): CA 61.472 61.472 61.926 -0.454 RESID 193 (T): CB 69.863 69.863 70.283 -0.420 RESID 193 (T): H 7.986 7.986 7.561 0.425 RESID 194 (Y): N 121.471 121.471 125.596 -4.125 RESID 194 (Y): HA 4.571 4.571 4.599 -0.028 RESID 194 (Y): CA 57.694 57.694 58.719 -1.025 RESID 194 (Y): CB 39.137 39.137 38.555 0.582 RESID 194 (Y): H 8.156 8.156 8.344 -0.188 RESID 195 (S): N 116.763 116.763 117.170 -0.407 RESID 195 (S): HA 4.370 4.370 4.656 -0.286 RESID 195 (S): CA 58.098 58.098 58.009 0.089 RESID 195 (S): CB 63.873 63.873 64.780 -0.907 RESID 195 (S): H 8.122 8.122 7.940 0.182 RESID 196 (K): N 122.606 122.606 119.755 2.851 RESID 196 (K): HA 4.240 4.240 4.371 -0.131 RESID 196 (K): CA 56.804 56.804 56.317 0.487 RESID 196 (K): CB 33.055 33.055 33.756 -0.701 RESID 196 (K): H 8.271 8.271 7.943 0.328 RESID 197 (Q): N 120.211 120.211 120.375 -0.164 RESID 197 (Q): HA 4.315 4.315 4.440 -0.125 RESID 197 (Q): CA 55.905 55.905 55.205 0.700 RESID 197 (Q): CB 29.625 29.625 28.972 0.653 RESID 197 (Q): H 8.242 8.242 7.873 0.369 RESID 198 (S): N 116.874 116.874 115.075 1.799 RESID 198 (S): HA 4.378 4.378 4.315 0.063 RESID 198 (S): CA 58.228 58.228 58.436 -0.208 RESID 198 (S): CB 63.859 63.859 62.596 1.263 RESID 198 (S): H 8.231 8.231 8.213 0.018 RESID 199 (K): N 123.213 123.213 121.454 1.759 RESID 199 (K): HA 4.555 4.555 4.684 -0.129 RESID 199 (K): CA 54.311 54.311 53.962 0.349 RESID 199 (K): CB 32.707 32.707 32.651 0.056 RESID 199 (K): H 8.165 8.165 7.613 0.552 RESID 200 (P): HA 4.302 4.302 4.725 -0.423 RESID 200 (P): CA 62.922 62.922 62.879 0.043 RESID 200 (P): CB 32.036 32.036 32.445 -0.409 RESID 201 (L): N 121.543 121.543 117.455 4.088 RESID 201 (L): HA 4.194 4.194 4.705 -0.511 RESID 201 (L): CA 55.166 55.166 54.034 1.132 RESID 201 (L): CB 42.593 42.593 43.743 -1.150 RESID 201 (L): H 8.155 8.155 8.217 -0.062 RESID 202 (F): N 119.250 119.250 118.316 0.934 RESID 202 (F): HA 4.618 4.618 4.933 -0.315 RESID 202 (F): CA 57.263 57.263 57.818 -0.555 RESID 202 (F): CB 39.654 39.654 40.119 -0.465 RESID 202 (F): H 8.067 8.067 7.760 0.307 RESID 203 (S): N 116.041 116.041 119.118 -3.077 RESID 203 (S): HA 4.373 4.373 4.483 -0.110 RESID 203 (S): CA 58.103 58.103 58.995 -0.892 RESID 203 (S): CB 63.765 63.765 64.120 -0.355 RESID 203 (S): H 8.124 8.124 8.562 -0.438 RESID 204 (N): N 120.480 120.480 124.519 -4.039 RESID 204 (N): HA 4.628 4.628 4.901 -0.273 RESID 204 (N): CA 53.271 53.271 54.347 -1.076 RESID 204 (N): CB 38.788 38.788 39.365 -0.577 RESID 204 (N): H 8.367 8.367 8.493 -0.126 RESID 205 (K): N 120.331 120.331 124.654 -4.323 RESID 205 (K): HA 4.222 4.222 4.392 -0.170 RESID 205 (K): CA 56.682 56.682 56.878 -0.196 RESID 205 (K): CB 32.864 32.864 32.882 -0.018 RESID 205 (K): H 8.124 8.124 8.503 -0.379 RESID 206 (R): N 120.922 120.922 119.935 0.987 RESID 206 (R): HA 4.214 4.214 4.587 -0.373 RESID 206 (R): CA 56.345 56.345 56.307 0.038 RESID 206 (R): CB 30.697 30.697 31.817 -1.120 RESID 206 (R): H 8.045 8.045 7.975 0.070 RESID 207 (K): N 122.214 122.214 121.504 0.710 RESID 207 (K): HA 4.235 4.235 4.527 -0.292 RESID 207 (K): CA 56.151 56.151 56.018 0.133 RESID 207 (K): CB 33.174 33.174 33.413 -0.239 RESID 207 (K): H 8.190 8.190 8.508 -0.318 RESID 208 (I): N 121.192 121.192 121.365 -0.173 RESID 208 (I): HA 4.043 4.043 4.125 -0.082 RESID 208 (I): CA 61.215 61.215 61.136 0.079 RESID 208 (I): CB 38.635 38.635 38.378 0.257 RESID 208 (I): H 8.108 8.108 7.824 0.284 RESID 209 (H): N 123.241 123.241 123.331 -0.090 RESID 209 (H): HA 4.758 4.758 4.636 0.122 RESID 209 (H): CA 55.061 55.061 54.974 0.087 RESID 209 (H): CB 29.235 29.235 31.960 -2.725 RESID 209 (H): H 8.777 8.777 8.231 0.546 RESID 210 (L): N 124.314 124.314 121.657 2.657 RESID 210 (L): HA 4.173 4.173 4.168 0.005 RESID 210 (L): CA 57.105 57.105 56.666 0.439 RESID 210 (L): CB 41.970 41.970 42.305 -0.335 RESID 210 (L): H 8.632 8.632 8.495 0.137 RESID 211 (S): N 113.580 113.580 111.508 2.072 RESID 211 (S): HA 4.218 4.218 4.440 -0.222 RESID 211 (S): CA 59.648 59.648 57.951 1.697 RESID 211 (S): CB 62.789 62.789 64.163 -1.374 RESID 211 (S): H 8.449 8.449 8.188 0.261 RESID 212 (E): N 120.551 120.551 121.141 -0.590 RESID 212 (E): HA 4.209 4.209 4.070 0.139 RESID 212 (E): CA 57.535 57.535 56.937 0.598 RESID 212 (E): CB 29.760 29.760 29.365 0.395 RESID 212 (E): H 7.916 7.916 8.388 -0.472 RESID 213 (L): N 120.474 120.474 124.526 -4.052 RESID 213 (L): HA 4.188 4.188 4.518 -0.330 RESID 213 (L): CA 56.455 56.455 56.202 0.254 RESID 213 (L): CB 42.284 42.284 42.716 -0.432 RESID 213 (L): H 7.918 7.918 8.813 -0.895 RESID 214 (M): N 116.728 116.728 120.518 -3.790 RESID 214 (M): HA 4.373 4.373 4.670 -0.297 RESID 214 (M): CA 55.583 55.583 55.838 -0.255 RESID 214 (M): CB 32.313 32.313 33.955 -1.642 RESID 214 (M): H 7.804 7.804 9.064 -1.260 RESID 215 (L): N 120.281 120.281 114.294 5.987 RESID 215 (L): HA 4.305 4.305 4.760 -0.455 RESID 215 (L): CA 55.333 55.333 54.052 1.281 RESID 215 (L): CB 42.834 42.834 44.503 -1.669 RESID 215 (L): H 7.506 7.506 7.453 0.053 RESID 216 (E): N 118.711 118.711 120.105 -1.394 RESID 216 (E): HA 4.291 4.291 4.392 -0.101 RESID 216 (E): CA 56.896 56.896 55.508 1.388 RESID 216 (E): CB 29.952 29.952 28.150 1.802 RESID 216 (E): H 8.204 8.204 8.613 -0.409 RESID 217 (K): N 119.136 119.136 121.648 -2.512 RESID 217 (K): HA 4.334 4.334 4.223 0.111 RESID 217 (K): CA 54.685 54.685 56.377 -1.692 RESID 217 (K): CB 33.689 33.689 32.529 1.160 RESID 217 (K): H 7.816 7.816 7.775 0.041 RESID 218 (C): N 124.106 124.106 123.903 0.203 RESID 218 (C): HA 2.313 2.313 4.570 -2.257 RESID 218 (C): CA 55.720 55.720 56.836 -1.116 RESID 218 (C): CB 27.989 27.989 26.717 1.272 RESID 218 (C): H 8.269 8.269 8.592 -0.323 RESID 219 (P): HA 4.191 4.191 4.136 0.055 RESID 219 (P): CA 62.954 62.954 63.003 -0.049 RESID 219 (P): CB 31.379 31.379 31.897 -0.518 RESID 220 (F): N 119.568 119.568 114.399 5.169 RESID 220 (F): HA 4.930 4.930 4.952 -0.022 RESID 220 (F): CA 54.738 54.738 54.170 0.568 RESID 220 (F): CB 39.808 39.808 37.837 1.971 RESID 220 (F): H 6.963 6.963 6.973 -0.010 RESID 221 (P): HA 4.290 4.290 4.437 -0.147 RESID 221 (P): CA 62.727 62.727 62.350 0.377 RESID 221 (P): CB 32.251 32.251 32.658 -0.407 RESID 222 (A): N 127.256 127.256 123.083 4.173 RESID 222 (A): HA 4.047 4.047 4.283 -0.236 RESID 222 (A): CA 53.784 53.784 53.087 0.697 RESID 222 (A): CB 18.266 18.266 18.922 -0.656 RESID 222 (A): H 8.718 8.718 8.198 0.520 RESID 223 (G): N 109.449 109.449 110.929 -1.480 RESID 223 (G): CA 45.368 45.368 45.211 0.157 RESID 223 (G): H 8.825 8.825 8.719 0.106 RESID 224 (S): N 114.200 114.200 113.900 0.300 RESID 224 (S): HA 4.444 4.444 4.656 -0.212 RESID 224 (S): CA 58.172 58.172 57.087 1.085 RESID 224 (S): CB 65.665 65.665 65.607 0.058 RESID 224 (S): H 7.865 7.865 7.821 0.044 RESID 225 (D): N 122.800 122.800 123.803 -1.003 RESID 225 (D): HA 4.349 4.349 4.538 -0.189 RESID 225 (D): CA 57.200 57.200 55.473 1.727 RESID 225 (D): CB 40.259 40.259 40.834 -0.575 RESID 225 (D): H 8.904 8.904 8.707 0.197 RESID 226 (L): N 117.962 117.962 119.862 -1.900 RESID 226 (L): HA 3.751 3.751 4.008 -0.257 RESID 226 (L): CA 57.402 57.402 57.032 0.370 RESID 226 (L): CB 40.438 40.438 41.658 -1.220 RESID 226 (L): H 8.011 8.011 7.911 0.100 RESID 227 (A): N 120.417 120.417 120.751 -0.334 RESID 227 (A): HA 4.056 4.056 2.249 1.807 RESID 227 (A): CA 55.382 55.382 54.635 0.747 RESID 227 (A): CB 19.009 19.009 17.486 1.523 RESID 227 (A): H 7.669 7.669 8.062 -0.393 RESID 228 (Q): N 118.234 118.234 117.961 0.273 RESID 228 (Q): HA 4.228 4.228 3.865 0.363 RESID 228 (Q): CA 58.890 58.890 59.009 -0.119 RESID 228 (Q): CB 28.414 28.414 28.562 -0.148 RESID 228 (Q): H 7.995 7.995 8.311 -0.316 RESID 229 (K): N 118.957 118.957 119.697 -0.740 RESID 229 (K): HA 4.017 4.017 4.052 -0.035 RESID 229 (K): CA 58.993 58.993 59.201 -0.208 RESID 229 (K): CB 32.762 32.762 32.164 0.598 RESID 229 (K): H 7.961 7.961 8.158 -0.197 RESID 230 (W): N 120.011 120.011 122.572 -2.561 RESID 230 (W): HA 4.077 4.077 4.270 -0.193 RESID 230 (W): CA 61.572 61.572 62.064 -0.492 RESID 230 (W): CB 30.023 30.023 29.774 0.249 RESID 230 (W): H 8.362 8.362 8.289 0.073 RESID 231 (H): N 114.262 114.262 119.050 -4.788 RESID 231 (H): HA 4.206 4.206 4.425 -0.219 RESID 231 (H): CA 59.038 59.038 59.941 -0.902 RESID 231 (H): CB 28.578 28.578 30.365 -1.787 RESID 231 (H): H 8.338 8.338 8.199 0.139 RESID 232 (L): N 119.648 119.648 119.699 -0.051 RESID 232 (L): HA 4.089 4.089 4.022 0.067 RESID 232 (L): CA 57.295 57.295 58.033 -0.738 RESID 232 (L): CB 42.318 42.318 42.323 -0.005 RESID 232 (L): H 7.876 7.876 8.095 -0.219 RESID 233 (I): N 118.927 118.927 116.194 2.733 RESID 233 (I): HA 3.777 3.777 3.804 -0.027 RESID 233 (I): CA 63.255 63.255 63.358 -0.103 RESID 233 (I): CB 38.340 38.340 38.486 -0.146 RESID 233 (I): H 7.891 7.891 7.503 0.388 RESID 234 (K): N 120.681 120.681 117.839 2.842 RESID 234 (K): HA 3.864 3.864 3.444 0.420 RESID 234 (K): CA 57.053 57.053 57.179 -0.126 RESID 234 (K): CB 31.715 31.715 30.066 1.649 RESID 234 (K): H 7.856 7.856 8.243 -0.387 RESID 235 (Q): N 117.217 117.217 110.593 6.624 RESID 235 (Q): HA 4.134 4.134 3.744 0.390 RESID 235 (Q): CA 56.436 56.436 57.443 -1.006 RESID 235 (Q): CB 29.204 29.204 26.823 2.381 RESID 235 (Q): H 7.783 7.783 8.257 -0.474 RESID 236 (H): N 116.811 116.811 118.203 -1.392 RESID 236 (H): HA 4.667 4.667 4.906 -0.239 RESID 236 (H): CA 54.740 54.740 55.360 -0.620 RESID 236 (H): CB 28.918 28.918 30.218 -1.300 RESID 236 (H): H 8.036 8.036 7.887 0.149 RESID 237 (T): N 114.129 114.129 111.313 2.816 RESID 237 (T): HA 4.285 4.285 4.417 -0.132 RESID 237 (T): CA 61.844 61.844 60.703 1.141 RESID 237 (T): CB 69.923 69.923 70.767 -0.844 RESID 237 (T): H 7.886 7.886 7.352 0.534 RESID 238 (A): N 127.265 127.265 129.076 -1.811 RESID 238 (A): HA 4.549 4.549 4.311 0.238 RESID 238 (A): CA 50.498 50.498 50.728 -0.230 RESID 238 (A): CB 18.350 18.350 18.177 0.173 RESID 238 (A): H 8.184 8.184 8.252 -0.068 RESID 239 (P): HA 4.416 4.416 4.357 0.059 RESID 239 (P): CA 62.839 62.839 63.111 -0.272 RESID 239 (P): CB 32.161 32.161 32.228 -0.067 RESID 240 (V): N 119.468 119.468 121.968 -2.500 RESID 240 (V): HA 4.080 4.080 4.290 -0.210 RESID 240 (V): CA 61.947 61.947 61.882 0.065 RESID 240 (V): CB 33.040 33.040 33.345 -0.305 RESID 240 (V): H 8.119 8.119 8.008 0.111 RESID 241 (S): N 120.250 120.250 122.738 -2.488 RESID 241 (S): HA 4.724 4.724 4.873 -0.149 RESID 241 (S): CA 56.209 56.209 57.206 -0.997 RESID 241 (S): CB 63.263 63.263 63.529 -0.266 RESID 241 (S): H 8.326 8.326 8.324 0.002 RESID 242 (P): HA 4.387 4.387 4.520 -0.133 RESID 242 (P): CA 63.127 63.127 62.781 0.346 RESID 242 (P): CB 32.107 32.107 32.667 -0.560 RESID 243 (H): N 117.518 117.518 120.130 -2.612 RESID 243 (H): HA 4.689 4.689 4.684 0.005 RESID 243 (H): CA 54.072 54.072 55.810 -1.738 RESID 243 (H): CB 29.471 29.471 29.131 0.341 RESID 243 (H): H 8.297 8.297 8.607 -0.310 N HA C CA CB H RESID 177 (L): 1.118 0.049 ----- 0.030 0.088 0.204 RESID 178 (R): -2.043 -0.375 ----- 1.492 0.873 -0.109 RESID 179 (Q): -1.479 -0.319 ----- 0.903 -0.902 -0.182 RESID 180 (R): 1.100 -0.126 ----- 0.822 -0.114 0.107 RESID 181 (L): 0.393 0.082 ----- 0.480 1.146 -0.211 RESID 182 (Q): 1.642 -0.262 ----- 1.257 0.353 0.076 RESID 183 (D): -1.971 -0.006 ----- -0.994 -0.559 -0.457 RESID 184 (T): 0.409 -0.153 ----- 0.202 -0.255 0.430 RESID 185 (V): 0.211 0.295 ----- -0.456 2.506 -0.127 RESID 186 (G): -0.326 ----- ----- 0.156 ----- 0.255 RESID 187 (L): -0.063 0.158 ----- -0.100 2.004 -0.471 RESID 188 (C): -0.423 0.193 ----- -1.410 0.123 0.271 RESID 189 (F): -0.101 -0.641 ----- 2.184 4.918 0.684 RESID 190 (P): ----- -0.022 ----- 1.077 -0.489 ----- RESID 191 (M): -0.413 -0.068 ----- 0.450 0.025 -0.150 RESID 192 (R): -2.775 0.089 ----- -1.187 0.612 -0.544 RESID 193 (T): 2.208 -0.336 ----- -0.454 -0.420 0.425 RESID 194 (Y): -4.125 -0.028 ----- -1.025 0.582 -0.188 RESID 195 (S): -0.407 -0.286 ----- 0.089 -0.907 0.182 RESID 196 (K): 2.851 -0.131 ----- 0.487 -0.701 0.328 RESID 197 (Q): -0.164 -0.125 ----- 0.700 0.653 0.369 RESID 198 (S): 1.799 0.063 ----- -0.208 1.263 0.018 RESID 199 (K): 1.759 -0.129 ----- 0.349 0.056 0.552 RESID 200 (P): ----- -0.423 ----- 0.043 -0.409 ----- RESID 201 (L): 4.088 -0.511 ----- 1.132 -1.150 -0.062 RESID 202 (F): 0.934 -0.315 ----- -0.555 -0.465 0.307 RESID 203 (S): -3.077 -0.110 ----- -0.892 -0.355 -0.438 RESID 204 (N): -4.039 -0.273 ----- -1.076 -0.577 -0.126 RESID 205 (K): -4.323 -0.170 ----- -0.196 -0.018 -0.379 RESID 206 (R): 0.987 -0.373 ----- 0.038 -1.120 0.070 RESID 207 (K): 0.710 -0.292 ----- 0.133 -0.239 -0.318 RESID 208 (I): -0.173 -0.082 ----- 0.079 0.257 0.284 RESID 209 (H): -0.090 0.122 ----- 0.087 -2.725 0.546 RESID 210 (L): 2.657 0.005 ----- 0.439 -0.335 0.137 RESID 211 (S): 2.072 -0.222 ----- 1.697 -1.374 0.261 RESID 212 (E): -0.590 0.139 ----- 0.598 0.395 -0.472 RESID 213 (L): -4.052 -0.330 ----- 0.254 -0.432 -0.895 RESID 214 (M): -3.790 -0.297 ----- -0.255 -1.642 -1.260 RESID 215 (L): 5.987 -0.455 ----- 1.281 -1.669 0.053 RESID 216 (E): -1.394 -0.101 ----- 1.388 1.802 -0.409 RESID 217 (K): -2.512 0.111 ----- -1.692 1.160 0.041 RESID 218 (C): 0.203 -2.257 ----- -1.116 1.272 -0.323 RESID 219 (P): ----- 0.055 ----- -0.049 -0.518 ----- RESID 220 (F): 5.169 -0.022 ----- 0.568 1.971 -0.010 RESID 221 (P): ----- -0.147 ----- 0.377 -0.407 ----- RESID 222 (A): 4.173 -0.236 ----- 0.697 -0.656 0.520 RESID 223 (G): -1.480 ----- ----- 0.157 ----- 0.106 RESID 224 (S): 0.300 -0.212 ----- 1.085 0.058 0.044 RESID 225 (D): -1.003 -0.189 ----- 1.727 -0.575 0.197 RESID 226 (L): -1.900 -0.257 ----- 0.370 -1.220 0.100 RESID 227 (A): -0.334 1.807 ----- 0.747 1.523 -0.393 RESID 228 (Q): 0.273 0.363 ----- -0.119 -0.148 -0.316 RESID 229 (K): -0.740 -0.035 ----- -0.208 0.598 -0.197 RESID 230 (W): -2.561 -0.193 ----- -0.492 0.249 0.073 RESID 231 (H): -4.788 -0.219 ----- -0.902 -1.787 0.139 RESID 232 (L): -0.051 0.067 ----- -0.738 -0.005 -0.219 RESID 233 (I): 2.733 -0.027 ----- -0.103 -0.146 0.388 RESID 234 (K): 2.842 0.420 ----- -0.126 1.649 -0.387 RESID 235 (Q): 6.624 0.390 ----- -1.006 2.381 -0.474 RESID 236 (H): -1.392 -0.239 ----- -0.620 -1.300 0.149 RESID 237 (T): 2.816 -0.132 ----- 1.141 -0.844 0.534 RESID 238 (A): -1.811 0.238 ----- -0.230 0.173 -0.068 RESID 239 (P): ----- 0.059 ----- -0.272 -0.067 ----- RESID 240 (V): -2.500 -0.210 ----- 0.065 -0.305 0.111 RESID 241 (S): -2.488 -0.149 ----- -0.997 -0.266 0.002 RESID 242 (P): ----- -0.133 ----- 0.346 -0.560 ----- RESID 243 (H): -2.612 0.005 ----- -1.738 0.341 -0.310 DATA CS_STAT_INFO N RMS: 2.508 ppm Count: 61 Average Difference: 0.097 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 70 Average Difference: 0.087 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 68 Average Difference: -0.084 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 66 Average Difference: -0.058 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 61 Average Difference: 0.025 +/- 0.366 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.969 -0.464 RESID 176 (S): CA 57.901 57.901 57.593 0.308 RESID 176 (S): CB 63.955 63.955 64.399 -0.444 RESID 177 (L): N 124.292 124.292 124.132 0.160 RESID 177 (L): HA 4.291 4.291 4.588 -0.297 RESID 177 (L): CA 55.620 55.620 54.769 0.851 RESID 177 (L): CB 42.389 42.389 44.548 -2.159 RESID 177 (L): H 8.509 8.509 8.069 0.440 RESID 178 (R): N 120.240 120.240 123.858 -3.618 RESID 178 (R): HA 4.219 4.219 4.403 -0.184 RESID 178 (R): CA 56.755 56.755 56.241 0.514 RESID 178 (R): CB 30.701 30.701 30.877 -0.176 RESID 178 (R): H 8.245 8.245 8.624 -0.379 RESID 179 (Q): N 120.577 120.577 124.525 -3.948 RESID 179 (Q): HA 4.290 4.290 4.021 0.269 RESID 179 (Q): CA 56.618 56.618 57.376 -0.758 RESID 179 (Q): CB 29.428 29.428 28.938 0.490 RESID 179 (Q): H 8.194 8.194 8.715 -0.521 RESID 180 (R): N 121.596 121.596 117.327 4.269 RESID 180 (R): HA 4.242 4.242 4.106 0.136 RESID 180 (R): CA 56.372 56.372 55.996 0.376 RESID 180 (R): CB 30.830 30.830 27.823 3.007 RESID 180 (R): H 8.347 8.347 8.241 0.106 RESID 181 (L): N 122.669 122.669 121.305 1.364 RESID 181 (L): HA 4.246 4.246 4.217 0.029 RESID 181 (L): CA 55.758 55.758 56.014 -0.256 RESID 181 (L): CB 42.261 42.261 41.651 0.610 RESID 181 (L): H 8.272 8.272 8.236 0.036 RESID 182 (Q): N 119.205 119.205 125.504 -6.299 RESID 182 (Q): HA 4.242 4.242 4.382 -0.140 RESID 182 (Q): CA 56.452 56.452 55.829 0.623 RESID 182 (Q): CB 29.838 29.838 29.278 0.560 RESID 182 (Q): H 8.279 8.279 8.850 -0.571 RESID 183 (D): N 120.061 120.061 121.087 -1.026 RESID 183 (D): HA 4.621 4.621 4.436 0.185 RESID 183 (D): CA 54.458 54.458 56.054 -1.596 RESID 183 (D): CB 40.744 40.744 40.826 -0.082 RESID 183 (D): H 8.182 8.182 8.559 -0.377 RESID 184 (T): N 112.892 112.892 109.712 3.180 RESID 184 (T): HA 4.288 4.288 4.474 -0.186 RESID 184 (T): CA 61.912 61.912 61.368 0.544 RESID 184 (T): CB 69.739 69.739 69.142 0.597 RESID 184 (T): H 7.980 7.980 7.726 0.254 RESID 185 (V): N 121.435 121.435 125.603 -4.168 RESID 185 (V): HA 4.041 4.041 4.124 -0.083 RESID 185 (V): CA 62.890 62.890 62.585 0.305 RESID 185 (V): CB 32.642 32.642 30.011 2.631 RESID 185 (V): H 7.980 7.980 7.738 0.242 RESID 186 (G): N 110.923 110.923 111.437 -0.514 RESID 186 (G): CA 45.424 45.424 45.291 0.133 RESID 186 (G): H 8.326 8.326 8.121 0.205 RESID 187 (L): N 120.586 120.586 120.993 -0.407 RESID 187 (L): HA 4.261 4.261 4.187 0.074 RESID 187 (L): CA 55.351 55.351 56.506 -1.155 RESID 187 (L): CB 42.624 42.624 41.860 0.764 RESID 187 (L): H 7.899 7.899 7.960 -0.061 RESID 188 (C): N 118.574 118.574 117.268 1.306 RESID 188 (C): HA 4.374 4.374 4.101 0.273 RESID 188 (C): CA 57.984 57.984 60.070 -2.086 RESID 188 (C): CB 28.232 28.232 26.066 2.166 RESID 188 (C): H 8.089 8.089 8.302 -0.213 RESID 189 (F): N 122.189 122.189 121.791 0.398 RESID 189 (F): HA 4.241 4.241 4.863 -0.622 RESID 189 (F): CA 55.932 55.932 54.100 1.832 RESID 189 (F): CB 43.424 43.424 38.486 4.938 RESID 189 (F): H 8.158 8.158 7.462 0.696 RESID 190 (P): HA 4.386 4.386 4.524 -0.138 RESID 190 (P): CA 63.412 63.412 63.204 0.208 RESID 190 (P): CB 32.117 32.117 31.498 0.619 RESID 191 (M): N 119.453 119.453 124.153 -4.700 RESID 191 (M): HA 4.406 4.406 4.676 -0.270 RESID 191 (M): CA 55.650 55.650 55.943 -0.292 RESID 191 (M): CB 32.680 32.680 33.883 -1.203 RESID 191 (M): H 8.289 8.289 8.331 -0.042 RESID 192 (R): N 121.389 121.389 120.640 0.749 RESID 192 (R): HA 4.261 4.261 4.493 -0.232 RESID 192 (R): CA 56.353 56.353 56.282 0.071 RESID 192 (R): CB 30.961 30.961 28.671 2.290 RESID 192 (R): H 8.240 8.240 8.302 -0.062 RESID 193 (T): N 114.176 114.176 115.518 -1.342 RESID 193 (T): HA 4.256 4.256 4.430 -0.174 RESID 193 (T): CA 61.472 61.472 62.019 -0.547 RESID 193 (T): CB 69.863 69.863 70.119 -0.256 RESID 193 (T): H 7.986 7.986 8.113 -0.127 RESID 194 (Y): N 121.471 121.471 122.417 -0.946 RESID 194 (Y): HA 4.571 4.571 4.948 -0.377 RESID 194 (Y): CA 57.694 57.694 57.506 0.188 RESID 194 (Y): CB 39.137 39.137 39.710 -0.573 RESID 194 (Y): H 8.156 8.156 8.332 -0.176 RESID 195 (S): N 116.763 116.763 118.881 -2.118 RESID 195 (S): HA 4.370 4.370 3.858 0.512 RESID 195 (S): CA 58.098 58.098 60.129 -2.031 RESID 195 (S): CB 63.873 63.873 62.928 0.945 RESID 195 (S): H 8.122 8.122 7.825 0.297 RESID 196 (K): N 122.606 122.606 118.586 4.020 RESID 196 (K): HA 4.240 4.240 4.473 -0.233 RESID 196 (K): CA 56.804 56.804 56.308 0.496 RESID 196 (K): CB 33.055 33.055 33.669 -0.614 RESID 196 (K): H 8.271 8.271 8.353 -0.082 RESID 197 (Q): N 120.211 120.211 119.694 0.517 RESID 197 (Q): HA 4.315 4.315 4.388 -0.073 RESID 197 (Q): CA 55.905 55.905 55.878 0.027 RESID 197 (Q): CB 29.625 29.625 29.456 0.169 RESID 197 (Q): H 8.242 8.242 7.795 0.447 RESID 198 (S): N 116.874 116.874 117.683 -0.809 RESID 198 (S): HA 4.378 4.378 4.663 -0.285 RESID 198 (S): CA 58.228 58.228 57.394 0.834 RESID 198 (S): CB 63.859 63.859 63.185 0.673 RESID 198 (S): H 8.231 8.231 8.191 0.040 RESID 199 (K): N 123.213 123.213 122.135 1.078 RESID 199 (K): HA 4.555 4.555 4.031 0.524 RESID 199 (K): CA 54.311 54.311 56.643 -2.332 RESID 199 (K): CB 32.707 32.707 30.925 1.782 RESID 199 (K): H 8.165 8.165 8.470 -0.305 RESID 200 (P): HA 4.302 4.302 4.286 0.016 RESID 200 (P): CA 62.922 62.922 63.032 -0.110 RESID 200 (P): CB 32.036 32.036 31.049 0.987 RESID 201 (L): N 121.543 121.543 121.202 0.341 RESID 201 (L): HA 4.194 4.194 4.646 -0.452 RESID 201 (L): CA 55.166 55.166 54.547 0.619 RESID 201 (L): CB 42.593 42.593 42.941 -0.348 RESID 201 (L): H 8.155 8.155 7.484 0.671 RESID 202 (F): N 119.250 119.250 123.328 -4.078 RESID 202 (F): HA 4.618 4.618 4.829 -0.211 RESID 202 (F): CA 57.263 57.263 57.301 -0.038 RESID 202 (F): CB 39.654 39.654 41.496 -1.842 RESID 202 (F): H 8.067 8.067 8.471 -0.404 RESID 203 (S): N 116.041 116.041 117.982 -1.941 RESID 203 (S): HA 4.373 4.373 4.600 -0.227 RESID 203 (S): CA 58.103 58.103 58.002 0.101 RESID 203 (S): CB 63.765 63.765 63.532 0.233 RESID 203 (S): H 8.124 8.124 8.606 -0.482 RESID 204 (N): N 120.480 120.480 120.380 0.100 RESID 204 (N): HA 4.628 4.628 4.892 -0.264 RESID 204 (N): CA 53.271 53.271 53.727 -0.457 RESID 204 (N): CB 38.788 38.788 39.625 -0.837 RESID 204 (N): H 8.367 8.367 8.124 0.243 RESID 205 (K): N 120.331 120.331 122.805 -2.474 RESID 205 (K): HA 4.222 4.222 4.725 -0.503 RESID 205 (K): CA 56.682 56.682 55.967 0.715 RESID 205 (K): CB 32.864 32.864 34.712 -1.848 RESID 205 (K): H 8.124 8.124 8.520 -0.396 RESID 206 (R): N 120.922 120.922 122.841 -1.919 RESID 206 (R): HA 4.214 4.214 4.680 -0.466 RESID 206 (R): CA 56.345 56.345 55.630 0.715 RESID 206 (R): CB 30.697 30.697 31.335 -0.638 RESID 206 (R): H 8.045 8.045 8.225 -0.180 RESID 207 (K): N 122.214 122.214 121.310 0.904 RESID 207 (K): HA 4.235 4.235 4.493 -0.258 RESID 207 (K): CA 56.151 56.151 56.147 0.004 RESID 207 (K): CB 33.174 33.174 33.392 -0.218 RESID 207 (K): H 8.190 8.190 8.448 -0.258 RESID 208 (I): N 121.192 121.192 120.316 0.876 RESID 208 (I): HA 4.043 4.043 4.666 -0.623 RESID 208 (I): CA 61.215 61.215 58.842 2.373 RESID 208 (I): CB 38.635 38.635 38.394 0.241 RESID 208 (I): H 8.108 8.108 7.827 0.281 RESID 209 (H): N 123.241 123.241 123.548 -0.307 RESID 209 (H): HA 4.758 4.758 4.598 0.160 RESID 209 (H): CA 55.061 55.061 56.603 -1.542 RESID 209 (H): CB 29.235 29.235 32.536 -3.301 RESID 209 (H): H 8.777 8.777 8.806 -0.029 RESID 210 (L): N 124.314 124.314 119.551 4.763 RESID 210 (L): HA 4.173 4.173 4.198 -0.025 RESID 210 (L): CA 57.105 57.105 56.670 0.435 RESID 210 (L): CB 41.970 41.970 42.339 -0.369 RESID 210 (L): H 8.632 8.632 7.805 0.827 RESID 211 (S): N 113.580 113.580 113.653 -0.073 RESID 211 (S): HA 4.218 4.218 4.491 -0.273 RESID 211 (S): CA 59.648 59.648 57.734 1.914 RESID 211 (S): CB 62.789 62.789 62.758 0.031 RESID 211 (S): H 8.449 8.449 8.127 0.322 RESID 212 (E): N 120.551 120.551 123.833 -3.282 RESID 212 (E): HA 4.209 4.209 4.312 -0.103 RESID 212 (E): CA 57.535 57.535 56.141 1.394 RESID 212 (E): CB 29.760 29.760 30.216 -0.456 RESID 212 (E): H 7.916 7.916 8.207 -0.291 RESID 213 (L): N 120.474 120.474 117.267 3.207 RESID 213 (L): HA 4.188 4.188 4.161 0.027 RESID 213 (L): CA 56.455 56.455 55.406 1.049 RESID 213 (L): CB 42.284 42.284 42.613 -0.329 RESID 213 (L): H 7.918 7.918 8.055 -0.137 RESID 214 (M): N 116.728 116.728 118.918 -2.190 RESID 214 (M): HA 4.373 4.373 4.743 -0.370 RESID 214 (M): CA 55.583 55.583 54.231 1.351 RESID 214 (M): CB 32.313 32.313 36.290 -3.977 RESID 214 (M): H 7.804 7.804 8.101 -0.297 RESID 215 (L): N 120.281 120.281 121.537 -1.256 RESID 215 (L): HA 4.305 4.305 4.512 -0.207 RESID 215 (L): CA 55.333 55.333 55.151 0.182 RESID 215 (L): CB 42.834 42.834 42.580 0.254 RESID 215 (L): H 7.506 7.506 8.409 -0.903 RESID 216 (E): N 118.711 118.711 119.829 -1.118 RESID 216 (E): HA 4.291 4.291 4.523 -0.232 RESID 216 (E): CA 56.896 56.896 56.136 0.759 RESID 216 (E): CB 29.952 29.952 28.703 1.249 RESID 216 (E): H 8.204 8.204 8.843 -0.639 RESID 217 (K): N 119.136 119.136 121.149 -2.013 RESID 217 (K): HA 4.334 4.334 4.125 0.209 RESID 217 (K): CA 54.685 54.685 56.651 -1.966 RESID 217 (K): CB 33.689 33.689 32.128 1.561 RESID 217 (K): H 7.816 7.816 7.796 0.020 RESID 218 (C): N 124.106 124.106 122.844 1.262 RESID 218 (C): HA 2.313 2.313 4.093 -1.780 RESID 218 (C): CA 55.720 55.720 58.394 -2.674 RESID 218 (C): CB 27.989 27.989 27.006 0.983 RESID 218 (C): H 8.269 8.269 8.604 -0.335 RESID 219 (P): HA 4.191 4.191 3.218 0.973 RESID 219 (P): CA 62.954 62.954 62.051 0.903 RESID 219 (P): CB 31.379 31.379 31.718 -0.339 RESID 220 (F): N 119.568 119.568 116.208 3.360 RESID 220 (F): HA 4.930 4.930 4.636 0.294 RESID 220 (F): CA 54.738 54.738 55.012 -0.274 RESID 220 (F): CB 39.808 39.808 39.631 0.177 RESID 220 (F): H 6.963 6.963 7.377 -0.414 RESID 221 (P): HA 4.290 4.290 4.492 -0.202 RESID 221 (P): CA 62.727 62.727 62.537 0.190 RESID 221 (P): CB 32.251 32.251 32.523 -0.272 RESID 222 (A): N 127.256 127.256 122.985 4.271 RESID 222 (A): HA 4.047 4.047 4.151 -0.104 RESID 222 (A): CA 53.784 53.784 53.272 0.512 RESID 222 (A): CB 18.266 18.266 18.853 -0.587 RESID 222 (A): H 8.718 8.718 8.379 0.339 RESID 223 (G): N 109.449 109.449 110.855 -1.406 RESID 223 (G): CA 45.368 45.368 44.852 0.516 RESID 223 (G): H 8.825 8.825 8.651 0.174 RESID 224 (S): N 114.200 114.200 114.460 -0.260 RESID 224 (S): HA 4.444 4.444 4.776 -0.332 RESID 224 (S): CA 58.172 58.172 56.490 1.682 RESID 224 (S): CB 65.665 65.665 65.519 0.146 RESID 224 (S): H 7.865 7.865 7.819 0.046 RESID 225 (D): N 122.800 122.800 126.967 -4.167 RESID 225 (D): HA 4.349 4.349 4.389 -0.040 RESID 225 (D): CA 57.200 57.200 57.301 -0.101 RESID 225 (D): CB 40.259 40.259 40.601 -0.342 RESID 225 (D): H 8.904 8.904 8.884 0.020 RESID 226 (L): N 117.962 117.962 119.387 -1.425 RESID 226 (L): HA 3.751 3.751 3.735 0.016 RESID 226 (L): CA 57.402 57.402 57.430 -0.028 RESID 226 (L): CB 40.438 40.438 40.993 -0.555 RESID 226 (L): H 8.011 8.011 7.867 0.144 RESID 227 (A): N 120.417 120.417 121.131 -0.714 RESID 227 (A): HA 4.056 4.056 4.163 -0.107 RESID 227 (A): CA 55.382 55.382 55.026 0.356 RESID 227 (A): CB 19.009 19.009 18.143 0.866 RESID 227 (A): H 7.669 7.669 7.384 0.285 RESID 228 (Q): N 118.234 118.234 119.915 -1.681 RESID 228 (Q): HA 4.228 4.228 4.087 0.141 RESID 228 (Q): CA 58.890 58.890 59.127 -0.237 RESID 228 (Q): CB 28.414 28.414 28.697 -0.283 RESID 228 (Q): H 7.995 7.995 8.134 -0.139 RESID 229 (K): N 118.957 118.957 119.481 -0.524 RESID 229 (K): HA 4.017 4.017 4.009 0.008 RESID 229 (K): CA 58.993 58.993 59.306 -0.313 RESID 229 (K): CB 32.762 32.762 32.314 0.448 RESID 229 (K): H 7.961 7.961 7.974 -0.013 RESID 230 (W): N 120.011 120.011 121.836 -1.825 RESID 230 (W): HA 4.077 4.077 4.275 -0.198 RESID 230 (W): CA 61.572 61.572 62.301 -0.729 RESID 230 (W): CB 30.023 30.023 29.407 0.616 RESID 230 (W): H 8.362 8.362 8.457 -0.095 RESID 231 (H): N 114.262 114.262 116.424 -2.162 RESID 231 (H): HA 4.206 4.206 3.764 0.442 RESID 231 (H): CA 59.038 59.038 60.215 -1.177 RESID 231 (H): CB 28.578 28.578 29.605 -1.027 RESID 231 (H): H 8.338 8.338 8.515 -0.177 RESID 232 (L): N 119.648 119.648 120.973 -1.325 RESID 232 (L): HA 4.089 4.089 4.050 0.039 RESID 232 (L): CA 57.295 57.295 58.044 -0.749 RESID 232 (L): CB 42.318 42.318 42.165 0.153 RESID 232 (L): H 7.876 7.876 7.378 0.498 RESID 233 (I): N 118.927 118.927 116.819 2.108 RESID 233 (I): HA 3.777 3.777 3.679 0.098 RESID 233 (I): CA 63.255 63.255 62.467 0.788 RESID 233 (I): CB 38.340 38.340 36.365 1.975 RESID 233 (I): H 7.891 7.891 7.311 0.580 RESID 234 (K): N 120.681 120.681 118.026 2.655 RESID 234 (K): HA 3.864 3.864 3.523 0.341 RESID 234 (K): CA 57.053 57.053 59.629 -2.575 RESID 234 (K): CB 31.715 31.715 32.079 -0.364 RESID 234 (K): H 7.856 7.856 7.661 0.195 RESID 235 (Q): N 117.217 117.217 115.492 1.725 RESID 235 (Q): HA 4.134 4.134 4.307 -0.173 RESID 235 (Q): CA 56.436 56.436 56.726 -0.290 RESID 235 (Q): CB 29.204 29.204 29.934 -0.730 RESID 235 (Q): H 7.783 7.783 7.535 0.248 RESID 236 (H): N 116.811 116.811 117.160 -0.349 RESID 236 (H): HA 4.667 4.667 4.711 -0.044 RESID 236 (H): CA 54.740 54.740 55.303 -0.563 RESID 236 (H): CB 28.918 28.918 30.796 -1.878 RESID 236 (H): H 8.036 8.036 8.321 -0.285 RESID 237 (T): N 114.129 114.129 113.671 0.458 RESID 237 (T): HA 4.285 4.285 3.963 0.322 RESID 237 (T): CA 61.844 61.844 63.492 -1.648 RESID 237 (T): CB 69.923 69.923 68.113 1.810 RESID 237 (T): H 7.886 7.886 7.829 0.057 RESID 238 (A): N 127.265 127.265 128.081 -0.816 RESID 238 (A): HA 4.549 4.549 4.528 0.021 RESID 238 (A): CA 50.498 50.498 51.188 -0.690 RESID 238 (A): CB 18.350 18.350 19.847 -1.497 RESID 238 (A): H 8.184 8.184 8.246 -0.062 RESID 239 (P): HA 4.416 4.416 4.029 0.387 RESID 239 (P): CA 62.839 62.839 62.517 0.322 RESID 239 (P): CB 32.161 32.161 30.381 1.780 RESID 240 (V): N 119.468 119.468 123.882 -4.414 RESID 240 (V): HA 4.080 4.080 4.241 -0.161 RESID 240 (V): CA 61.947 61.947 61.175 0.772 RESID 240 (V): CB 33.040 33.040 34.965 -1.925 RESID 240 (V): H 8.119 8.119 7.621 0.498 RESID 241 (S): N 120.250 120.250 120.273 -0.023 RESID 241 (S): HA 4.724 4.724 4.319 0.405 RESID 241 (S): CA 56.209 56.209 58.916 -2.707 RESID 241 (S): CB 63.263 63.263 62.680 0.583 RESID 241 (S): H 8.326 8.326 8.544 -0.218 RESID 242 (P): HA 4.387 4.387 4.824 -0.437 RESID 242 (P): CA 63.127 63.127 62.990 0.137 RESID 242 (P): CB 32.107 32.107 30.348 1.759 RESID 243 (H): N 117.518 117.518 115.673 1.845 RESID 243 (H): HA 4.689 4.689 4.263 0.426 RESID 243 (H): CA 54.072 54.072 56.775 -2.703 RESID 243 (H): CB 29.471 29.471 27.357 2.114 RESID 243 (H): H 8.297 8.297 8.732 -0.435 N HA C CA CB H RESID 177 (L): 0.160 -0.297 ----- 0.851 -2.159 0.440 RESID 178 (R): -3.618 -0.184 ----- 0.514 -0.176 -0.379 RESID 179 (Q): -3.948 0.269 ----- -0.758 0.490 -0.521 RESID 180 (R): 4.269 0.136 ----- 0.376 3.007 0.106 RESID 181 (L): 1.364 0.029 ----- -0.256 0.610 0.036 RESID 182 (Q): -6.299 -0.140 ----- 0.623 0.560 -0.571 RESID 183 (D): -1.026 0.185 ----- -1.596 -0.082 -0.377 RESID 184 (T): 3.180 -0.186 ----- 0.544 0.597 0.254 RESID 185 (V): -4.168 -0.083 ----- 0.305 2.631 0.242 RESID 186 (G): -0.514 ----- ----- 0.133 ----- 0.205 RESID 187 (L): -0.407 0.074 ----- -1.155 0.764 -0.061 RESID 188 (C): 1.306 0.273 ----- -2.086 2.166 -0.213 RESID 189 (F): 0.398 -0.622 ----- 1.832 4.938 0.696 RESID 190 (P): ----- -0.138 ----- 0.208 0.619 ----- RESID 191 (M): -4.700 -0.270 ----- -0.292 -1.203 -0.042 RESID 192 (R): 0.749 -0.232 ----- 0.071 2.290 -0.062 RESID 193 (T): -1.342 -0.174 ----- -0.547 -0.256 -0.127 RESID 194 (Y): -0.946 -0.377 ----- 0.188 -0.573 -0.176 RESID 195 (S): -2.118 0.512 ----- -2.031 0.945 0.297 RESID 196 (K): 4.020 -0.233 ----- 0.496 -0.614 -0.082 RESID 197 (Q): 0.517 -0.073 ----- 0.027 0.169 0.447 RESID 198 (S): -0.809 -0.285 ----- 0.834 0.673 0.040 RESID 199 (K): 1.078 0.524 ----- -2.332 1.782 -0.305 RESID 200 (P): ----- 0.016 ----- -0.110 0.987 ----- RESID 201 (L): 0.341 -0.452 ----- 0.619 -0.348 0.671 RESID 202 (F): -4.078 -0.211 ----- -0.038 -1.842 -0.404 RESID 203 (S): -1.941 -0.227 ----- 0.101 0.233 -0.482 RESID 204 (N): 0.100 -0.264 ----- -0.457 -0.837 0.243 RESID 205 (K): -2.474 -0.503 ----- 0.715 -1.848 -0.396 RESID 206 (R): -1.919 -0.466 ----- 0.715 -0.638 -0.180 RESID 207 (K): 0.904 -0.258 ----- 0.004 -0.218 -0.258 RESID 208 (I): 0.876 -0.623 ----- 2.373 0.241 0.281 RESID 209 (H): -0.307 0.160 ----- -1.542 -3.301 -0.029 RESID 210 (L): 4.763 -0.025 ----- 0.435 -0.369 0.827 RESID 211 (S): -0.073 -0.273 ----- 1.914 0.031 0.322 RESID 212 (E): -3.282 -0.103 ----- 1.394 -0.456 -0.291 RESID 213 (L): 3.207 0.027 ----- 1.049 -0.329 -0.137 RESID 214 (M): -2.190 -0.370 ----- 1.351 -3.977 -0.297 RESID 215 (L): -1.256 -0.207 ----- 0.182 0.254 -0.903 RESID 216 (E): -1.118 -0.232 ----- 0.759 1.249 -0.639 RESID 217 (K): -2.013 0.209 ----- -1.966 1.561 0.020 RESID 218 (C): 1.262 -1.780 ----- -2.674 0.983 -0.335 RESID 219 (P): ----- 0.973 ----- 0.903 -0.339 ----- RESID 220 (F): 3.360 0.294 ----- -0.274 0.177 -0.414 RESID 221 (P): ----- -0.202 ----- 0.190 -0.272 ----- RESID 222 (A): 4.271 -0.104 ----- 0.512 -0.587 0.339 RESID 223 (G): -1.406 ----- ----- 0.516 ----- 0.174 RESID 224 (S): -0.260 -0.332 ----- 1.682 0.146 0.046 RESID 225 (D): -4.167 -0.040 ----- -0.101 -0.342 0.020 RESID 226 (L): -1.425 0.016 ----- -0.028 -0.555 0.144 RESID 227 (A): -0.714 -0.107 ----- 0.356 0.866 0.285 RESID 228 (Q): -1.681 0.141 ----- -0.237 -0.283 -0.139 RESID 229 (K): -0.524 0.008 ----- -0.313 0.448 -0.013 RESID 230 (W): -1.825 -0.198 ----- -0.729 0.616 -0.095 RESID 231 (H): -2.162 0.442 ----- -1.177 -1.027 -0.177 RESID 232 (L): -1.325 0.039 ----- -0.749 0.153 0.498 RESID 233 (I): 2.108 0.098 ----- 0.788 1.975 0.580 RESID 234 (K): 2.655 0.341 ----- -2.575 -0.364 0.195 RESID 235 (Q): 1.725 -0.173 ----- -0.290 -0.730 0.248 RESID 236 (H): -0.349 -0.044 ----- -0.563 -1.878 -0.285 RESID 237 (T): 0.458 0.322 ----- -1.648 1.810 0.057 RESID 238 (A): -0.816 0.021 ----- -0.690 -1.497 -0.062 RESID 239 (P): ----- 0.387 ----- 0.322 1.780 ----- RESID 240 (V): -4.414 -0.161 ----- 0.772 -1.925 0.498 RESID 241 (S): -0.023 0.405 ----- -2.707 0.583 -0.218 RESID 242 (P): ----- -0.437 ----- 0.137 1.759 ----- RESID 243 (H): 1.845 0.426 ----- -2.703 2.114 -0.435 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 61 Average Difference: 0.438 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 70 Average Difference: 0.073 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 68 Average Difference: 0.111 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 66 Average Difference: -0.163 +/- 1.445 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 61 Average Difference: 0.015 +/- 0.354 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 5.177 -0.672 RESID 176 (S): CA 57.901 57.901 57.276 0.625 RESID 176 (S): CB 63.955 63.955 65.103 -1.148 RESID 177 (L): N 124.292 124.292 123.012 1.280 RESID 177 (L): HA 4.291 4.291 4.699 -0.408 RESID 177 (L): CA 55.620 55.620 54.520 1.099 RESID 177 (L): CB 42.389 42.389 43.877 -1.488 RESID 177 (L): H 8.509 8.509 8.219 0.290 RESID 178 (R): N 120.240 120.240 123.448 -3.208 RESID 178 (R): HA 4.219 4.219 4.486 -0.267 RESID 178 (R): CA 56.755 56.755 55.986 0.769 RESID 178 (R): CB 30.701 30.701 30.875 -0.174 RESID 178 (R): H 8.245 8.245 8.474 -0.229 RESID 179 (Q): N 120.577 120.577 121.938 -1.361 RESID 179 (Q): HA 4.290 4.290 4.328 -0.038 RESID 179 (Q): CA 56.618 56.618 55.911 0.707 RESID 179 (Q): CB 29.428 29.428 29.371 0.057 RESID 179 (Q): H 8.194 8.194 8.367 -0.173 RESID 180 (R): N 121.596 121.596 120.017 1.579 RESID 180 (R): HA 4.242 4.242 4.326 -0.084 RESID 180 (R): CA 56.372 56.372 55.786 0.586 RESID 180 (R): CB 30.830 30.830 30.578 0.252 RESID 180 (R): H 8.347 8.347 8.525 -0.178 RESID 181 (L): N 122.669 122.669 120.627 2.042 RESID 181 (L): HA 4.246 4.246 4.599 -0.353 RESID 181 (L): CA 55.758 55.758 54.197 1.561 RESID 181 (L): CB 42.261 42.261 44.407 -2.146 RESID 181 (L): H 8.272 8.272 7.928 0.344 RESID 182 (Q): N 119.205 119.205 116.042 3.163 RESID 182 (Q): HA 4.242 4.242 4.033 0.209 RESID 182 (Q): CA 56.452 56.452 56.444 0.008 RESID 182 (Q): CB 29.838 29.838 27.594 2.244 RESID 182 (Q): H 8.279 8.279 8.641 -0.362 RESID 183 (D): N 120.061 120.061 120.212 -0.151 RESID 183 (D): HA 4.621 4.621 4.418 0.203 RESID 183 (D): CA 54.458 54.458 56.385 -1.927 RESID 183 (D): CB 40.744 40.744 40.560 0.184 RESID 183 (D): H 8.182 8.182 8.818 -0.636 RESID 184 (T): N 112.892 112.892 111.831 1.061 RESID 184 (T): HA 4.288 4.288 4.410 -0.122 RESID 184 (T): CA 61.912 61.912 60.462 1.450 RESID 184 (T): CB 69.739 69.739 69.200 0.539 RESID 184 (T): H 7.980 7.980 7.654 0.326 RESID 185 (V): N 121.435 121.435 120.143 1.292 RESID 185 (V): HA 4.041 4.041 3.652 0.389 RESID 185 (V): CA 62.890 62.890 63.278 -0.388 RESID 185 (V): CB 32.642 32.642 30.433 2.209 RESID 185 (V): H 7.980 7.980 7.997 -0.017 RESID 186 (G): N 110.923 110.923 107.870 3.053 RESID 186 (G): CA 45.424 45.424 44.971 0.453 RESID 186 (G): H 8.326 8.326 8.172 0.154 RESID 187 (L): N 120.586 120.586 120.645 -0.059 RESID 187 (L): HA 4.261 4.261 4.055 0.206 RESID 187 (L): CA 55.351 55.351 56.894 -1.543 RESID 187 (L): CB 42.624 42.624 41.377 1.247 RESID 187 (L): H 7.899 7.899 8.169 -0.270 RESID 188 (C): N 118.574 118.574 115.346 3.228 RESID 188 (C): HA 4.374 4.374 4.678 -0.304 RESID 188 (C): CA 57.984 57.984 57.045 0.939 RESID 188 (C): CB 28.232 28.232 29.043 -0.811 RESID 188 (C): H 8.089 8.089 8.215 -0.126 RESID 189 (F): N 122.189 122.189 121.828 0.361 RESID 189 (F): HA 4.241 4.241 4.542 -0.301 RESID 189 (F): CA 55.932 55.932 56.240 -0.308 RESID 189 (F): CB 43.424 43.424 38.822 4.603 RESID 189 (F): H 8.158 8.158 8.553 -0.395 RESID 190 (P): HA 4.386 4.386 4.529 -0.143 RESID 190 (P): CA 63.412 63.412 62.871 0.541 RESID 190 (P): CB 32.117 32.117 32.373 -0.256 RESID 191 (M): N 119.453 119.453 120.296 -0.843 RESID 191 (M): HA 4.406 4.406 4.610 -0.204 RESID 191 (M): CA 55.650 55.650 55.667 -0.017 RESID 191 (M): CB 32.680 32.680 33.267 -0.587 RESID 191 (M): H 8.289 8.289 8.136 0.153 RESID 192 (R): N 121.389 121.389 121.231 0.158 RESID 192 (R): HA 4.261 4.261 4.725 -0.464 RESID 192 (R): CA 56.353 56.353 55.978 0.375 RESID 192 (R): CB 30.961 30.961 32.165 -1.204 RESID 192 (R): H 8.240 8.240 8.518 -0.278 RESID 193 (T): N 114.176 114.176 116.078 -1.902 RESID 193 (T): HA 4.256 4.256 4.767 -0.511 RESID 193 (T): CA 61.472 61.472 61.768 -0.296 RESID 193 (T): CB 69.863 69.863 69.866 -0.003 RESID 193 (T): H 7.986 7.986 8.606 -0.620 RESID 194 (Y): N 121.471 121.471 124.027 -2.556 RESID 194 (Y): HA 4.571 4.571 4.771 -0.200 RESID 194 (Y): CA 57.694 57.694 57.211 0.483 RESID 194 (Y): CB 39.137 39.137 38.675 0.462 RESID 194 (Y): H 8.156 8.156 8.528 -0.372 RESID 195 (S): N 116.763 116.763 120.195 -3.432 RESID 195 (S): HA 4.370 4.370 4.068 0.302 RESID 195 (S): CA 58.098 58.098 58.597 -0.499 RESID 195 (S): CB 63.873 63.873 61.663 2.210 RESID 195 (S): H 8.122 8.122 8.197 -0.075 RESID 196 (K): N 122.606 122.606 121.041 1.565 RESID 196 (K): HA 4.240 4.240 3.847 0.393 RESID 196 (K): CA 56.804 56.804 57.088 -0.284 RESID 196 (K): CB 33.055 33.055 31.805 1.250 RESID 196 (K): H 8.271 8.271 7.936 0.335 RESID 197 (Q): N 120.211 120.211 115.696 4.515 RESID 197 (Q): HA 4.315 4.315 4.056 0.259 RESID 197 (Q): CA 55.905 55.905 56.824 -0.919 RESID 197 (Q): CB 29.625 29.625 26.516 3.109 RESID 197 (Q): H 8.242 8.242 8.621 -0.379 RESID 198 (S): N 116.874 116.874 114.195 2.679 RESID 198 (S): HA 4.378 4.378 4.373 0.005 RESID 198 (S): CA 58.228 58.228 58.676 -0.448 RESID 198 (S): CB 63.859 63.859 63.972 -0.113 RESID 198 (S): H 8.231 8.231 8.126 0.105 RESID 199 (K): N 123.213 123.213 121.850 1.363 RESID 199 (K): HA 4.555 4.555 4.677 -0.122 RESID 199 (K): CA 54.311 54.311 55.112 -0.801 RESID 199 (K): CB 32.707 32.707 32.919 -0.212 RESID 199 (K): H 8.165 8.165 8.564 -0.399 RESID 200 (P): HA 4.302 4.302 4.647 -0.345 RESID 200 (P): CA 62.922 62.922 62.341 0.581 RESID 200 (P): CB 32.036 32.036 32.092 -0.056 RESID 201 (L): N 121.543 121.543 115.603 5.940 RESID 201 (L): HA 4.194 4.194 3.739 0.455 RESID 201 (L): CA 55.166 55.166 54.712 0.454 RESID 201 (L): CB 42.593 42.593 41.195 1.398 RESID 201 (L): H 8.155 8.155 7.842 0.313 RESID 202 (F): N 119.250 119.250 121.266 -2.016 RESID 202 (F): HA 4.618 4.618 4.799 -0.181 RESID 202 (F): CA 57.263 57.263 57.493 -0.230 RESID 202 (F): CB 39.654 39.654 39.745 -0.091 RESID 202 (F): H 8.067 8.067 8.232 -0.164 RESID 203 (S): N 116.041 116.041 118.667 -2.626 RESID 203 (S): HA 4.373 4.373 4.524 -0.151 RESID 203 (S): CA 58.103 58.103 57.905 0.198 RESID 203 (S): CB 63.765 63.765 62.571 1.194 RESID 203 (S): H 8.124 8.124 8.871 -0.747 RESID 204 (N): N 120.480 120.480 119.475 1.005 RESID 204 (N): HA 4.628 4.628 4.888 -0.260 RESID 204 (N): CA 53.271 53.271 53.182 0.089 RESID 204 (N): CB 38.788 38.788 39.255 -0.467 RESID 204 (N): H 8.367 8.367 7.768 0.599 RESID 205 (K): N 120.331 120.331 122.468 -2.137 RESID 205 (K): HA 4.222 4.222 4.585 -0.363 RESID 205 (K): CA 56.682 56.682 55.586 1.096 RESID 205 (K): CB 32.864 32.864 33.950 -1.086 RESID 205 (K): H 8.124 8.124 8.427 -0.303 RESID 206 (R): N 120.922 120.922 120.828 0.094 RESID 206 (R): HA 4.214 4.214 4.466 -0.252 RESID 206 (R): CA 56.345 56.345 55.495 0.850 RESID 206 (R): CB 30.697 30.697 30.953 -0.256 RESID 206 (R): H 8.045 8.045 8.435 -0.390 RESID 207 (K): N 122.214 122.214 123.154 -0.940 RESID 207 (K): HA 4.235 4.235 4.420 -0.185 RESID 207 (K): CA 56.151 56.151 56.639 -0.488 RESID 207 (K): CB 33.174 33.174 31.368 1.806 RESID 207 (K): H 8.190 8.190 8.416 -0.226 RESID 208 (I): N 121.192 121.192 122.415 -1.223 RESID 208 (I): HA 4.043 4.043 4.611 -0.568 RESID 208 (I): CA 61.215 61.215 58.868 2.347 RESID 208 (I): CB 38.635 38.635 39.839 -1.204 RESID 208 (I): H 8.108 8.108 8.025 0.083 RESID 209 (H): N 123.241 123.241 122.339 0.902 RESID 209 (H): HA 4.758 4.758 4.668 0.090 RESID 209 (H): CA 55.061 55.061 55.827 -0.766 RESID 209 (H): CB 29.235 29.235 32.074 -2.839 RESID 209 (H): H 8.777 8.777 8.608 0.169 RESID 210 (L): N 124.314 124.314 117.288 7.026 RESID 210 (L): HA 4.173 4.173 4.333 -0.160 RESID 210 (L): CA 57.105 57.105 57.125 -0.020 RESID 210 (L): CB 41.970 41.970 42.111 -0.141 RESID 210 (L): H 8.632 8.632 8.499 0.133 RESID 211 (S): N 113.580 113.580 112.093 1.487 RESID 211 (S): HA 4.218 4.218 4.391 -0.173 RESID 211 (S): CA 59.648 59.648 58.474 1.173 RESID 211 (S): CB 62.789 62.789 63.966 -1.177 RESID 211 (S): H 8.449 8.449 7.923 0.526 RESID 212 (E): N 120.551 120.551 118.739 1.812 RESID 212 (E): HA 4.209 4.209 3.969 0.240 RESID 212 (E): CA 57.535 57.535 57.649 -0.114 RESID 212 (E): CB 29.760 29.760 29.369 0.391 RESID 212 (E): H 7.916 7.916 8.368 -0.452 RESID 213 (L): N 120.474 120.474 120.662 -0.188 RESID 213 (L): HA 4.188 4.188 4.199 -0.011 RESID 213 (L): CA 56.455 56.455 54.636 1.819 RESID 213 (L): CB 42.284 42.284 41.690 0.594 RESID 213 (L): H 7.918 7.918 7.663 0.255 RESID 214 (M): N 116.728 116.728 118.972 -2.244 RESID 214 (M): HA 4.373 4.373 3.974 0.399 RESID 214 (M): CA 55.583 55.583 55.495 0.088 RESID 214 (M): CB 32.313 32.313 31.708 0.605 RESID 214 (M): H 7.804 7.804 8.393 -0.589 RESID 215 (L): N 120.281 120.281 120.108 0.173 RESID 215 (L): HA 4.305 4.305 4.461 -0.156 RESID 215 (L): CA 55.333 55.333 54.580 0.753 RESID 215 (L): CB 42.834 42.834 42.636 0.198 RESID 215 (L): H 7.506 7.506 7.890 -0.384 RESID 216 (E): N 118.711 118.711 118.852 -0.141 RESID 216 (E): HA 4.291 4.291 4.312 -0.021 RESID 216 (E): CA 56.896 56.896 56.613 0.283 RESID 216 (E): CB 29.952 29.952 28.159 1.793 RESID 216 (E): H 8.204 8.204 8.686 -0.482 RESID 217 (K): N 119.136 119.136 120.904 -1.768 RESID 217 (K): HA 4.334 4.334 4.169 0.165 RESID 217 (K): CA 54.685 54.685 56.223 -1.538 RESID 217 (K): CB 33.689 33.689 33.149 0.540 RESID 217 (K): H 7.816 7.816 7.442 0.374 RESID 218 (C): N 124.106 124.106 123.824 0.282 RESID 218 (C): HA 2.313 2.313 4.419 -2.106 RESID 218 (C): CA 55.720 55.720 58.492 -2.772 RESID 218 (C): CB 27.989 27.989 26.665 1.324 RESID 218 (C): H 8.269 8.269 8.775 -0.506 RESID 219 (P): HA 4.191 4.191 3.721 0.470 RESID 219 (P): CA 62.954 62.954 62.754 0.200 RESID 219 (P): CB 31.379 31.379 31.793 -0.413 RESID 220 (F): N 119.568 119.568 115.858 3.710 RESID 220 (F): HA 4.930 4.930 4.873 0.057 RESID 220 (F): CA 54.738 54.738 54.297 0.441 RESID 220 (F): CB 39.808 39.808 37.751 2.057 RESID 220 (F): H 6.963 6.963 6.746 0.217 RESID 221 (P): HA 4.290 4.290 4.427 -0.137 RESID 221 (P): CA 62.727 62.727 62.767 -0.040 RESID 221 (P): CB 32.251 32.251 31.897 0.354 RESID 222 (A): N 127.256 127.256 124.680 2.576 RESID 222 (A): HA 4.047 4.047 4.261 -0.214 RESID 222 (A): CA 53.784 53.784 53.030 0.754 RESID 222 (A): CB 18.266 18.266 19.140 -0.874 RESID 222 (A): H 8.718 8.718 8.267 0.451 RESID 223 (G): N 109.449 109.449 109.464 -0.015 RESID 223 (G): CA 45.368 45.368 45.443 -0.075 RESID 223 (G): H 8.825 8.825 8.634 0.191 RESID 224 (S): N 114.200 114.200 115.051 -0.851 RESID 224 (S): HA 4.444 4.444 4.755 -0.311 RESID 224 (S): CA 58.172 58.172 56.364 1.808 RESID 224 (S): CB 65.665 65.665 65.589 0.076 RESID 224 (S): H 7.865 7.865 7.580 0.285 RESID 225 (D): N 122.800 122.800 126.772 -3.972 RESID 225 (D): HA 4.349 4.349 4.376 -0.027 RESID 225 (D): CA 57.200 57.200 56.697 0.503 RESID 225 (D): CB 40.259 40.259 40.849 -0.590 RESID 225 (D): H 8.904 8.904 8.918 -0.014 RESID 226 (L): N 117.962 117.962 119.135 -1.173 RESID 226 (L): HA 3.751 3.751 4.031 -0.280 RESID 226 (L): CA 57.402 57.402 57.186 0.216 RESID 226 (L): CB 40.438 40.438 41.755 -1.317 RESID 226 (L): H 8.011 8.011 7.586 0.425 RESID 227 (A): N 120.417 120.417 120.856 -0.439 RESID 227 (A): HA 4.056 4.056 2.420 1.636 RESID 227 (A): CA 55.382 55.382 54.812 0.570 RESID 227 (A): CB 19.009 19.009 17.549 1.460 RESID 227 (A): H 7.669 7.669 7.807 -0.138 RESID 228 (Q): N 118.234 118.234 118.541 -0.307 RESID 228 (Q): HA 4.228 4.228 3.987 0.241 RESID 228 (Q): CA 58.890 58.890 58.829 0.061 RESID 228 (Q): CB 28.414 28.414 28.162 0.252 RESID 228 (Q): H 7.995 7.995 7.566 0.429 RESID 229 (K): N 118.957 118.957 119.272 -0.315 RESID 229 (K): HA 4.017 4.017 4.102 -0.085 RESID 229 (K): CA 58.993 58.993 58.628 0.365 RESID 229 (K): CB 32.762 32.762 32.031 0.731 RESID 229 (K): H 7.961 7.961 8.252 -0.291 RESID 230 (W): N 120.011 120.011 121.511 -1.500 RESID 230 (W): HA 4.077 4.077 4.168 -0.091 RESID 230 (W): CA 61.572 61.572 62.540 -0.968 RESID 230 (W): CB 30.023 30.023 29.294 0.729 RESID 230 (W): H 8.362 8.362 8.706 -0.344 RESID 231 (H): N 114.262 114.262 115.457 -1.195 RESID 231 (H): HA 4.206 4.206 4.400 -0.194 RESID 231 (H): CA 59.038 59.038 59.614 -0.577 RESID 231 (H): CB 28.578 28.578 29.466 -0.888 RESID 231 (H): H 8.338 8.338 7.800 0.538 RESID 232 (L): N 119.648 119.648 119.571 0.077 RESID 232 (L): HA 4.089 4.089 4.037 0.052 RESID 232 (L): CA 57.295 57.295 57.295 -0.001 RESID 232 (L): CB 42.318 42.318 42.201 0.117 RESID 232 (L): H 7.876 7.876 7.305 0.571 RESID 233 (I): N 118.927 118.927 116.049 2.878 RESID 233 (I): HA 3.777 3.777 3.740 0.037 RESID 233 (I): CA 63.255 63.255 63.276 -0.021 RESID 233 (I): CB 38.340 38.340 37.776 0.564 RESID 233 (I): H 7.891 7.891 7.754 0.137 RESID 234 (K): N 120.681 120.681 119.902 0.779 RESID 234 (K): HA 3.864 3.864 3.869 -0.005 RESID 234 (K): CA 57.053 57.053 56.190 0.863 RESID 234 (K): CB 31.715 31.715 33.494 -1.779 RESID 234 (K): H 7.856 7.856 7.687 0.169 RESID 235 (Q): N 117.217 117.217 119.579 -2.362 RESID 235 (Q): HA 4.134 4.134 3.940 0.194 RESID 235 (Q): CA 56.436 56.436 57.036 -0.600 RESID 235 (Q): CB 29.204 29.204 28.513 0.691 RESID 235 (Q): H 7.783 7.783 8.514 -0.731 RESID 236 (H): N 116.811 116.811 120.996 -4.185 RESID 236 (H): HA 4.667 4.667 4.873 -0.206 RESID 236 (H): CA 54.740 54.740 54.504 0.236 RESID 236 (H): CB 28.918 28.918 31.752 -2.834 RESID 236 (H): H 8.036 8.036 7.827 0.209 RESID 237 (T): N 114.129 114.129 113.410 0.719 RESID 237 (T): HA 4.285 4.285 4.403 -0.118 RESID 237 (T): CA 61.844 61.844 62.309 -0.465 RESID 237 (T): CB 69.923 69.923 69.230 0.693 RESID 237 (T): H 7.886 7.886 8.394 -0.508 RESID 238 (A): N 127.265 127.265 126.454 0.811 RESID 238 (A): HA 4.549 4.549 4.808 -0.259 RESID 238 (A): CA 50.498 50.498 50.501 -0.003 RESID 238 (A): CB 18.350 18.350 19.448 -1.098 RESID 238 (A): H 8.184 8.184 7.889 0.295 RESID 239 (P): HA 4.416 4.416 4.495 -0.079 RESID 239 (P): CA 62.839 62.839 62.599 0.240 RESID 239 (P): CB 32.161 32.161 32.602 -0.441 RESID 240 (V): N 119.468 119.468 119.857 -0.389 RESID 240 (V): HA 4.080 4.080 4.284 -0.204 RESID 240 (V): CA 61.947 61.947 61.656 0.291 RESID 240 (V): CB 33.040 33.040 33.170 -0.130 RESID 240 (V): H 8.119 8.119 8.088 0.031 RESID 241 (S): N 120.250 120.250 123.649 -3.399 RESID 241 (S): HA 4.724 4.724 4.734 -0.010 RESID 241 (S): CA 56.209 56.209 57.755 -1.546 RESID 241 (S): CB 63.263 63.263 63.655 -0.392 RESID 241 (S): H 8.326 8.326 8.546 -0.220 RESID 242 (P): HA 4.387 4.387 4.583 -0.196 RESID 242 (P): CA 63.127 63.127 62.737 0.390 RESID 242 (P): CB 32.107 32.107 32.687 -0.580 RESID 243 (H): N 117.518 117.518 117.458 0.060 RESID 243 (H): HA 4.689 4.689 4.700 -0.011 RESID 243 (H): CA 54.072 54.072 56.173 -2.101 RESID 243 (H): CB 29.471 29.471 30.265 -0.794 RESID 243 (H): H 8.297 8.297 8.573 -0.276 N HA C CA CB H RESID 177 (L): 1.280 -0.408 ----- 1.099 -1.488 0.290 RESID 178 (R): -3.208 -0.267 ----- 0.769 -0.174 -0.229 RESID 179 (Q): -1.361 -0.038 ----- 0.707 0.057 -0.173 RESID 180 (R): 1.579 -0.084 ----- 0.586 0.252 -0.178 RESID 181 (L): 2.042 -0.353 ----- 1.561 -2.146 0.344 RESID 182 (Q): 3.163 0.209 ----- 0.008 2.244 -0.362 RESID 183 (D): -0.151 0.203 ----- -1.927 0.184 -0.636 RESID 184 (T): 1.061 -0.122 ----- 1.450 0.539 0.326 RESID 185 (V): 1.292 0.389 ----- -0.388 2.209 -0.017 RESID 186 (G): 3.053 ----- ----- 0.453 ----- 0.154 RESID 187 (L): -0.059 0.206 ----- -1.543 1.247 -0.270 RESID 188 (C): 3.228 -0.304 ----- 0.939 -0.811 -0.126 RESID 189 (F): 0.361 -0.301 ----- -0.308 4.603 -0.395 RESID 190 (P): ----- -0.143 ----- 0.541 -0.256 ----- RESID 191 (M): -0.843 -0.204 ----- -0.017 -0.587 0.153 RESID 192 (R): 0.158 -0.464 ----- 0.375 -1.204 -0.278 RESID 193 (T): -1.902 -0.511 ----- -0.296 -0.003 -0.620 RESID 194 (Y): -2.556 -0.200 ----- 0.483 0.462 -0.372 RESID 195 (S): -3.432 0.302 ----- -0.499 2.210 -0.075 RESID 196 (K): 1.565 0.393 ----- -0.284 1.250 0.335 RESID 197 (Q): 4.515 0.259 ----- -0.919 3.109 -0.379 RESID 198 (S): 2.679 0.005 ----- -0.448 -0.113 0.105 RESID 199 (K): 1.363 -0.122 ----- -0.801 -0.212 -0.399 RESID 200 (P): ----- -0.345 ----- 0.581 -0.056 ----- RESID 201 (L): 5.940 0.455 ----- 0.454 1.398 0.313 RESID 202 (F): -2.016 -0.181 ----- -0.230 -0.091 -0.164 RESID 203 (S): -2.626 -0.151 ----- 0.198 1.194 -0.747 RESID 204 (N): 1.005 -0.260 ----- 0.089 -0.467 0.599 RESID 205 (K): -2.137 -0.363 ----- 1.096 -1.086 -0.303 RESID 206 (R): 0.094 -0.252 ----- 0.850 -0.256 -0.390 RESID 207 (K): -0.940 -0.185 ----- -0.488 1.806 -0.226 RESID 208 (I): -1.223 -0.568 ----- 2.347 -1.204 0.083 RESID 209 (H): 0.902 0.090 ----- -0.766 -2.839 0.169 RESID 210 (L): 7.026 -0.160 ----- -0.020 -0.141 0.133 RESID 211 (S): 1.487 -0.173 ----- 1.173 -1.177 0.526 RESID 212 (E): 1.812 0.240 ----- -0.114 0.391 -0.452 RESID 213 (L): -0.188 -0.011 ----- 1.819 0.594 0.255 RESID 214 (M): -2.244 0.399 ----- 0.088 0.605 -0.589 RESID 215 (L): 0.173 -0.156 ----- 0.753 0.198 -0.384 RESID 216 (E): -0.141 -0.021 ----- 0.283 1.793 -0.482 RESID 217 (K): -1.768 0.165 ----- -1.538 0.540 0.374 RESID 218 (C): 0.282 -2.106 ----- -2.772 1.324 -0.506 RESID 219 (P): ----- 0.470 ----- 0.200 -0.413 ----- RESID 220 (F): 3.710 0.057 ----- 0.441 2.057 0.217 RESID 221 (P): ----- -0.137 ----- -0.040 0.354 ----- RESID 222 (A): 2.576 -0.214 ----- 0.754 -0.874 0.451 RESID 223 (G): -0.015 ----- ----- -0.075 ----- 0.191 RESID 224 (S): -0.851 -0.311 ----- 1.808 0.076 0.285 RESID 225 (D): -3.972 -0.027 ----- 0.503 -0.590 -0.014 RESID 226 (L): -1.173 -0.280 ----- 0.216 -1.317 0.425 RESID 227 (A): -0.439 1.636 ----- 0.570 1.460 -0.138 RESID 228 (Q): -0.307 0.241 ----- 0.061 0.252 0.429 RESID 229 (K): -0.315 -0.085 ----- 0.365 0.731 -0.291 RESID 230 (W): -1.500 -0.091 ----- -0.968 0.729 -0.344 RESID 231 (H): -1.195 -0.194 ----- -0.577 -0.888 0.538 RESID 232 (L): 0.077 0.052 ----- -0.001 0.117 0.571 RESID 233 (I): 2.878 0.037 ----- -0.021 0.564 0.137 RESID 234 (K): 0.779 -0.005 ----- 0.863 -1.779 0.169 RESID 235 (Q): -2.362 0.194 ----- -0.600 0.691 -0.731 RESID 236 (H): -4.185 -0.206 ----- 0.236 -2.834 0.209 RESID 237 (T): 0.719 -0.118 ----- -0.465 0.693 -0.508 RESID 238 (A): 0.811 -0.259 ----- -0.003 -1.098 0.295 RESID 239 (P): ----- -0.079 ----- 0.240 -0.441 ----- RESID 240 (V): -0.389 -0.204 ----- 0.291 -0.130 0.031 RESID 241 (S): -3.399 -0.010 ----- -1.546 -0.392 -0.220 RESID 242 (P): ----- -0.196 ----- 0.390 -0.580 ----- RESID 243 (H): 0.060 -0.011 ----- -2.101 -0.794 -0.276 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 61 Average Difference: -0.177 +/- 2.277 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 70 Average Difference: 0.066 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 68 Average Difference: -0.096 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 66 Average Difference: -0.126 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 61 Average Difference: 0.052 +/- 0.362 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.947 -0.442 RESID 176 (S): CA 57.901 57.901 57.408 0.493 RESID 176 (S): CB 63.955 63.955 65.018 -1.063 RESID 177 (L): N 124.292 124.292 122.895 1.397 RESID 177 (L): HA 4.291 4.291 4.770 -0.479 RESID 177 (L): CA 55.620 55.620 54.918 0.702 RESID 177 (L): CB 42.389 42.389 43.342 -0.953 RESID 177 (L): H 8.509 8.509 8.854 -0.345 RESID 178 (R): N 120.240 120.240 119.549 0.691 RESID 178 (R): HA 4.219 4.219 4.563 -0.344 RESID 178 (R): CA 56.755 56.755 55.261 1.494 RESID 178 (R): CB 30.701 30.701 31.809 -1.108 RESID 178 (R): H 8.245 8.245 8.388 -0.143 RESID 179 (Q): N 120.577 120.577 118.891 1.686 RESID 179 (Q): HA 4.290 4.290 4.075 0.215 RESID 179 (Q): CA 56.618 56.618 56.824 -0.206 RESID 179 (Q): CB 29.428 29.428 28.688 0.740 RESID 179 (Q): H 8.194 8.194 8.428 -0.234 RESID 180 (R): N 121.596 121.596 120.173 1.423 RESID 180 (R): HA 4.242 4.242 4.573 -0.331 RESID 180 (R): CA 56.372 56.372 56.005 0.367 RESID 180 (R): CB 30.830 30.830 31.551 -0.721 RESID 180 (R): H 8.347 8.347 8.482 -0.135 RESID 181 (L): N 122.669 122.669 122.908 -0.239 RESID 181 (L): HA 4.246 4.246 4.852 -0.606 RESID 181 (L): CA 55.758 55.758 54.297 1.461 RESID 181 (L): CB 42.261 42.261 44.123 -1.863 RESID 181 (L): H 8.272 8.272 8.130 0.142 RESID 182 (Q): N 119.205 119.205 117.714 1.491 RESID 182 (Q): HA 4.242 4.242 4.071 0.171 RESID 182 (Q): CA 56.452 56.452 57.146 -0.694 RESID 182 (Q): CB 29.838 29.838 28.433 1.405 RESID 182 (Q): H 8.279 8.279 8.702 -0.423 RESID 183 (D): N 120.061 120.061 118.448 1.613 RESID 183 (D): HA 4.621 4.621 4.461 0.160 RESID 183 (D): CA 54.458 54.458 55.752 -1.294 RESID 183 (D): CB 40.744 40.744 40.623 0.121 RESID 183 (D): H 8.182 8.182 8.504 -0.322 RESID 184 (T): N 112.892 112.892 111.179 1.713 RESID 184 (T): HA 4.288 4.288 4.484 -0.196 RESID 184 (T): CA 61.912 61.912 60.461 1.451 RESID 184 (T): CB 69.739 69.739 69.369 0.370 RESID 184 (T): H 7.980 7.980 7.511 0.469 RESID 185 (V): N 121.435 121.435 121.555 -0.120 RESID 185 (V): HA 4.041 4.041 3.763 0.278 RESID 185 (V): CA 62.890 62.890 63.616 -0.726 RESID 185 (V): CB 32.642 32.642 31.946 0.696 RESID 185 (V): H 7.980 7.980 7.950 0.030 RESID 186 (G): N 110.923 110.923 107.017 3.906 RESID 186 (G): CA 45.424 45.424 45.001 0.423 RESID 186 (G): H 8.326 8.326 7.504 0.822 RESID 187 (L): N 120.586 120.586 119.737 0.849 RESID 187 (L): HA 4.261 4.261 4.211 0.050 RESID 187 (L): CA 55.351 55.351 55.026 0.325 RESID 187 (L): CB 42.624 42.624 42.008 0.616 RESID 187 (L): H 7.899 7.899 7.786 0.113 RESID 188 (C): N 118.574 118.574 115.850 2.724 RESID 188 (C): HA 4.374 4.374 4.280 0.094 RESID 188 (C): CA 57.984 57.984 59.832 -1.848 RESID 188 (C): CB 28.232 28.232 27.900 0.332 RESID 188 (C): H 8.089 8.089 7.615 0.474 RESID 189 (F): N 122.189 122.189 121.624 0.565 RESID 189 (F): HA 4.241 4.241 4.783 -0.542 RESID 189 (F): CA 55.932 55.932 56.481 -0.549 RESID 189 (F): CB 43.424 43.424 39.910 3.514 RESID 189 (F): H 8.158 8.158 8.295 -0.137 RESID 190 (P): HA 4.386 4.386 4.564 -0.178 RESID 190 (P): CA 63.412 63.412 63.129 0.283 RESID 190 (P): CB 32.117 32.117 31.517 0.600 RESID 191 (M): N 119.453 119.453 121.561 -2.108 RESID 191 (M): HA 4.406 4.406 4.741 -0.335 RESID 191 (M): CA 55.650 55.650 55.178 0.472 RESID 191 (M): CB 32.680 32.680 34.089 -1.409 RESID 191 (M): H 8.289 8.289 8.214 0.075 RESID 192 (R): N 121.389 121.389 124.699 -3.310 RESID 192 (R): HA 4.261 4.261 4.611 -0.350 RESID 192 (R): CA 56.353 56.353 56.787 -0.434 RESID 192 (R): CB 30.961 30.961 30.932 0.029 RESID 192 (R): H 8.240 8.240 8.362 -0.122 RESID 193 (T): N 114.176 114.176 113.581 0.595 RESID 193 (T): HA 4.256 4.256 4.377 -0.121 RESID 193 (T): CA 61.472 61.472 61.328 0.144 RESID 193 (T): CB 69.863 69.863 69.714 0.149 RESID 193 (T): H 7.986 7.986 8.120 -0.134 RESID 194 (Y): N 121.471 121.471 119.447 2.024 RESID 194 (Y): HA 4.571 4.571 4.149 0.422 RESID 194 (Y): CA 57.694 57.694 57.950 -0.256 RESID 194 (Y): CB 39.137 39.137 36.064 3.073 RESID 194 (Y): H 8.156 8.156 8.373 -0.217 RESID 195 (S): N 116.763 116.763 116.157 0.606 RESID 195 (S): HA 4.370 4.370 4.294 0.076 RESID 195 (S): CA 58.098 58.098 59.773 -1.675 RESID 195 (S): CB 63.873 63.873 63.442 0.431 RESID 195 (S): H 8.122 8.122 7.819 0.303 RESID 196 (K): N 122.606 122.606 124.986 -2.380 RESID 196 (K): HA 4.240 4.240 4.078 0.162 RESID 196 (K): CA 56.804 56.804 57.046 -0.242 RESID 196 (K): CB 33.055 33.055 31.183 1.872 RESID 196 (K): H 8.271 8.271 8.862 -0.591 RESID 197 (Q): N 120.211 120.211 116.282 3.929 RESID 197 (Q): HA 4.315 4.315 4.011 0.304 RESID 197 (Q): CA 55.905 55.905 56.705 -0.799 RESID 197 (Q): CB 29.625 29.625 26.944 2.681 RESID 197 (Q): H 8.242 8.242 8.254 -0.012 RESID 198 (S): N 116.874 116.874 111.563 5.311 RESID 198 (S): HA 4.378 4.378 4.183 0.195 RESID 198 (S): CA 58.228 58.228 59.813 -1.585 RESID 198 (S): CB 63.859 63.859 63.602 0.257 RESID 198 (S): H 8.231 8.231 8.281 -0.050 RESID 199 (K): N 123.213 123.213 120.737 2.476 RESID 199 (K): HA 4.555 4.555 4.675 -0.120 RESID 199 (K): CA 54.311 54.311 54.264 0.047 RESID 199 (K): CB 32.707 32.707 32.874 -0.167 RESID 199 (K): H 8.165 8.165 8.460 -0.295 RESID 200 (P): HA 4.302 4.302 4.802 -0.500 RESID 200 (P): CA 62.922 62.922 62.728 0.194 RESID 200 (P): CB 32.036 32.036 32.974 -0.938 RESID 201 (L): N 121.543 121.543 118.189 3.354 RESID 201 (L): HA 4.194 4.194 4.604 -0.410 RESID 201 (L): CA 55.166 55.166 54.164 1.002 RESID 201 (L): CB 42.593 42.593 43.173 -0.580 RESID 201 (L): H 8.155 8.155 8.042 0.113 RESID 202 (F): N 119.250 119.250 119.742 -0.492 RESID 202 (F): HA 4.618 4.618 4.301 0.317 RESID 202 (F): CA 57.263 57.263 58.715 -1.452 RESID 202 (F): CB 39.654 39.654 39.063 0.591 RESID 202 (F): H 8.067 8.067 8.058 0.009 RESID 203 (S): N 116.041 116.041 115.072 0.969 RESID 203 (S): HA 4.373 4.373 4.594 -0.221 RESID 203 (S): CA 58.103 58.103 58.810 -0.707 RESID 203 (S): CB 63.765 63.765 63.414 0.351 RESID 203 (S): H 8.124 8.124 8.550 -0.426 RESID 204 (N): N 120.480 120.480 120.663 -0.183 RESID 204 (N): HA 4.628 4.628 4.639 -0.011 RESID 204 (N): CA 53.271 53.271 53.518 -0.247 RESID 204 (N): CB 38.788 38.788 38.582 0.206 RESID 204 (N): H 8.367 8.367 8.655 -0.288 RESID 205 (K): N 120.331 120.331 117.794 2.537 RESID 205 (K): HA 4.222 4.222 3.993 0.229 RESID 205 (K): CA 56.682 56.682 57.610 -0.928 RESID 205 (K): CB 32.864 32.864 32.225 0.639 RESID 205 (K): H 8.124 8.124 7.962 0.162 RESID 206 (R): N 120.922 120.922 120.217 0.705 RESID 206 (R): HA 4.214 4.214 4.346 -0.132 RESID 206 (R): CA 56.345 56.345 55.837 0.507 RESID 206 (R): CB 30.697 30.697 31.422 -0.725 RESID 206 (R): H 8.045 8.045 8.341 -0.296 RESID 207 (K): N 122.214 122.214 120.266 1.948 RESID 207 (K): HA 4.235 4.235 4.147 0.088 RESID 207 (K): CA 56.151 56.151 56.415 -0.264 RESID 207 (K): CB 33.174 33.174 30.902 2.272 RESID 207 (K): H 8.190 8.190 8.350 -0.160 RESID 208 (I): N 121.192 121.192 118.891 2.301 RESID 208 (I): HA 4.043 4.043 3.939 0.104 RESID 208 (I): CA 61.215 61.215 60.833 0.382 RESID 208 (I): CB 38.635 38.635 37.501 1.134 RESID 208 (I): H 8.108 8.108 7.863 0.245 RESID 209 (H): N 123.241 123.241 126.599 -3.358 RESID 209 (H): HA 4.758 4.758 4.514 0.244 RESID 209 (H): CA 55.061 55.061 56.026 -0.966 RESID 209 (H): CB 29.235 29.235 31.500 -2.265 RESID 209 (H): H 8.777 8.777 8.584 0.193 RESID 210 (L): N 124.314 124.314 124.313 0.001 RESID 210 (L): HA 4.173 4.173 4.169 0.004 RESID 210 (L): CA 57.105 57.105 56.215 0.890 RESID 210 (L): CB 41.970 41.970 42.092 -0.122 RESID 210 (L): H 8.632 8.632 8.017 0.615 RESID 211 (S): N 113.580 113.580 112.731 0.849 RESID 211 (S): HA 4.218 4.218 4.513 -0.295 RESID 211 (S): CA 59.648 59.648 57.114 2.534 RESID 211 (S): CB 62.789 62.789 64.180 -1.391 RESID 211 (S): H 8.449 8.449 7.158 1.291 RESID 212 (E): N 120.551 120.551 124.533 -3.982 RESID 212 (E): HA 4.209 4.209 4.221 -0.012 RESID 212 (E): CA 57.535 57.535 58.436 -0.901 RESID 212 (E): CB 29.760 29.760 30.119 -0.359 RESID 212 (E): H 7.916 7.916 7.975 -0.059 RESID 213 (L): N 120.474 120.474 116.087 4.387 RESID 213 (L): HA 4.188 4.188 4.006 0.182 RESID 213 (L): CA 56.455 56.455 56.100 0.355 RESID 213 (L): CB 42.284 42.284 41.839 0.445 RESID 213 (L): H 7.918 7.918 8.143 -0.225 RESID 214 (M): N 116.728 116.728 119.482 -2.754 RESID 214 (M): HA 4.373 4.373 4.787 -0.414 RESID 214 (M): CA 55.583 55.583 54.576 1.007 RESID 214 (M): CB 32.313 32.313 32.776 -0.463 RESID 214 (M): H 7.804 7.804 8.285 -0.481 RESID 215 (L): N 120.281 120.281 120.068 0.213 RESID 215 (L): HA 4.305 4.305 4.727 -0.422 RESID 215 (L): CA 55.333 55.333 55.933 -0.600 RESID 215 (L): CB 42.834 42.834 42.740 0.094 RESID 215 (L): H 7.506 7.506 8.301 -0.795 RESID 216 (E): N 118.711 118.711 119.857 -1.146 RESID 216 (E): HA 4.291 4.291 4.343 -0.052 RESID 216 (E): CA 56.896 56.896 55.908 0.988 RESID 216 (E): CB 29.952 29.952 29.286 0.666 RESID 216 (E): H 8.204 8.204 8.432 -0.228 RESID 217 (K): N 119.136 119.136 119.936 -0.800 RESID 217 (K): HA 4.334 4.334 4.171 0.163 RESID 217 (K): CA 54.685 54.685 57.028 -2.343 RESID 217 (K): CB 33.689 33.689 33.401 0.288 RESID 217 (K): H 7.816 7.816 8.072 -0.256 RESID 218 (C): N 124.106 124.106 119.092 5.014 RESID 218 (C): HA 2.313 2.313 4.736 -2.423 RESID 218 (C): CA 55.720 55.720 54.706 1.014 RESID 218 (C): CB 27.989 27.989 26.201 1.788 RESID 218 (C): H 8.269 8.269 8.348 -0.079 RESID 219 (P): HA 4.191 4.191 3.315 0.876 RESID 219 (P): CA 62.954 62.954 61.883 1.071 RESID 219 (P): CB 31.379 31.379 31.313 0.066 RESID 220 (F): N 119.568 119.568 119.876 -0.308 RESID 220 (F): HA 4.930 4.930 4.433 0.497 RESID 220 (F): CA 54.738 54.738 56.590 -1.852 RESID 220 (F): CB 39.808 39.808 37.766 2.042 RESID 220 (F): H 6.963 6.963 7.964 -1.001 RESID 221 (P): HA 4.290 4.290 4.372 -0.082 RESID 221 (P): CA 62.727 62.727 62.334 0.393 RESID 221 (P): CB 32.251 32.251 32.156 0.095 RESID 222 (A): N 127.256 127.256 123.836 3.420 RESID 222 (A): HA 4.047 4.047 4.305 -0.258 RESID 222 (A): CA 53.784 53.784 52.468 1.316 RESID 222 (A): CB 18.266 18.266 17.714 0.552 RESID 222 (A): H 8.718 8.718 8.523 0.195 RESID 223 (G): N 109.449 109.449 109.424 0.025 RESID 223 (G): CA 45.368 45.368 45.502 -0.134 RESID 223 (G): H 8.825 8.825 8.401 0.424 RESID 224 (S): N 114.200 114.200 115.352 -1.152 RESID 224 (S): HA 4.444 4.444 4.645 -0.201 RESID 224 (S): CA 58.172 58.172 57.398 0.774 RESID 224 (S): CB 65.665 65.665 65.413 0.252 RESID 224 (S): H 7.865 7.865 7.685 0.180 RESID 225 (D): N 122.800 122.800 121.619 1.181 RESID 225 (D): HA 4.349 4.349 4.499 -0.150 RESID 225 (D): CA 57.200 57.200 55.525 1.675 RESID 225 (D): CB 40.259 40.259 40.654 -0.395 RESID 225 (D): H 8.904 8.904 8.700 0.204 RESID 226 (L): N 117.962 117.962 119.004 -1.042 RESID 226 (L): HA 3.751 3.751 3.863 -0.112 RESID 226 (L): CA 57.402 57.402 56.826 0.576 RESID 226 (L): CB 40.438 40.438 40.960 -0.522 RESID 226 (L): H 8.011 8.011 7.815 0.196 RESID 227 (A): N 120.417 120.417 120.879 -0.462 RESID 227 (A): HA 4.056 4.056 4.090 -0.034 RESID 227 (A): CA 55.382 55.382 55.205 0.177 RESID 227 (A): CB 19.009 19.009 18.181 0.828 RESID 227 (A): H 7.669 7.669 7.718 -0.049 RESID 228 (Q): N 118.234 118.234 119.613 -1.379 RESID 228 (Q): HA 4.228 4.228 4.121 0.107 RESID 228 (Q): CA 58.890 58.890 58.994 -0.104 RESID 228 (Q): CB 28.414 28.414 28.369 0.045 RESID 228 (Q): H 7.995 7.995 8.048 -0.053 RESID 229 (K): N 118.957 118.957 119.059 -0.102 RESID 229 (K): HA 4.017 4.017 4.095 -0.078 RESID 229 (K): CA 58.993 58.993 59.524 -0.531 RESID 229 (K): CB 32.762 32.762 32.213 0.549 RESID 229 (K): H 7.961 7.961 8.227 -0.266 RESID 230 (W): N 120.011 120.011 121.919 -1.908 RESID 230 (W): HA 4.077 4.077 4.197 -0.120 RESID 230 (W): CA 61.572 61.572 62.576 -1.004 RESID 230 (W): CB 30.023 30.023 29.192 0.831 RESID 230 (W): H 8.362 8.362 7.920 0.442 RESID 231 (H): N 114.262 114.262 116.361 -2.099 RESID 231 (H): HA 4.206 4.206 4.015 0.191 RESID 231 (H): CA 59.038 59.038 59.829 -0.791 RESID 231 (H): CB 28.578 28.578 29.648 -1.070 RESID 231 (H): H 8.338 8.338 7.972 0.366 RESID 232 (L): N 119.648 119.648 119.649 -0.001 RESID 232 (L): HA 4.089 4.089 4.036 0.053 RESID 232 (L): CA 57.295 57.295 57.423 -0.128 RESID 232 (L): CB 42.318 42.318 42.150 0.168 RESID 232 (L): H 7.876 7.876 7.605 0.271 RESID 233 (I): N 118.927 118.927 115.990 2.937 RESID 233 (I): HA 3.777 3.777 3.744 0.033 RESID 233 (I): CA 63.255 63.255 63.090 0.165 RESID 233 (I): CB 38.340 38.340 38.439 -0.099 RESID 233 (I): H 7.891 7.891 7.510 0.381 RESID 234 (K): N 120.681 120.681 118.131 2.550 RESID 234 (K): HA 3.864 3.864 3.213 0.650 RESID 234 (K): CA 57.053 57.053 58.459 -1.406 RESID 234 (K): CB 31.715 31.715 30.883 0.832 RESID 234 (K): H 7.856 7.856 8.209 -0.353 RESID 235 (Q): N 117.217 117.217 121.163 -3.946 RESID 235 (Q): HA 4.134 4.134 4.272 -0.138 RESID 235 (Q): CA 56.436 56.436 55.794 0.642 RESID 235 (Q): CB 29.204 29.204 28.312 0.891 RESID 235 (Q): H 7.783 7.783 7.886 -0.103 RESID 236 (H): N 116.811 116.811 121.549 -4.738 RESID 236 (H): HA 4.667 4.667 4.811 -0.144 RESID 236 (H): CA 54.740 54.740 55.268 -0.528 RESID 236 (H): CB 28.918 28.918 30.936 -2.018 RESID 236 (H): H 8.036 8.036 8.207 -0.171 RESID 237 (T): N 114.129 114.129 118.807 -4.678 RESID 237 (T): HA 4.285 4.285 4.206 0.079 RESID 237 (T): CA 61.844 61.844 62.338 -0.494 RESID 237 (T): CB 69.923 69.923 68.880 1.043 RESID 237 (T): H 7.886 7.886 8.827 -0.941 RESID 238 (A): N 127.265 127.265 124.410 2.855 RESID 238 (A): HA 4.549 4.549 4.817 -0.268 RESID 238 (A): CA 50.498 50.498 50.375 0.123 RESID 238 (A): CB 18.350 18.350 20.216 -1.866 RESID 238 (A): H 8.184 8.184 7.774 0.410 RESID 239 (P): HA 4.416 4.416 4.722 -0.306 RESID 239 (P): CA 62.839 62.839 63.480 -0.641 RESID 239 (P): CB 32.161 32.161 30.875 1.286 RESID 240 (V): N 119.468 119.468 122.086 -2.618 RESID 240 (V): HA 4.080 4.080 3.920 0.160 RESID 240 (V): CA 61.947 61.947 63.285 -1.338 RESID 240 (V): CB 33.040 33.040 31.473 1.567 RESID 240 (V): H 8.119 8.119 7.940 0.179 RESID 241 (S): N 120.250 120.250 118.228 2.022 RESID 241 (S): HA 4.724 4.724 4.815 -0.091 RESID 241 (S): CA 56.209 56.209 56.971 -0.762 RESID 241 (S): CB 63.263 63.263 62.991 0.272 RESID 241 (S): H 8.326 8.326 8.467 -0.141 RESID 242 (P): HA 4.387 4.387 4.827 -0.441 RESID 242 (P): CA 63.127 63.127 63.190 -0.063 RESID 242 (P): CB 32.107 32.107 32.555 -0.448 RESID 243 (H): N 117.518 117.518 118.702 -1.184 RESID 243 (H): HA 4.689 4.689 4.668 0.021 RESID 243 (H): CA 54.072 54.072 56.568 -2.496 RESID 243 (H): CB 29.471 29.471 31.226 -1.755 RESID 243 (H): H 8.297 8.297 8.910 -0.613 N HA C CA CB H RESID 177 (L): 1.397 -0.479 ----- 0.702 -0.953 -0.345 RESID 178 (R): 0.691 -0.344 ----- 1.494 -1.108 -0.143 RESID 179 (Q): 1.686 0.215 ----- -0.206 0.740 -0.234 RESID 180 (R): 1.423 -0.331 ----- 0.367 -0.721 -0.135 RESID 181 (L): -0.239 -0.606 ----- 1.461 -1.863 0.142 RESID 182 (Q): 1.491 0.171 ----- -0.694 1.405 -0.423 RESID 183 (D): 1.613 0.160 ----- -1.294 0.121 -0.322 RESID 184 (T): 1.713 -0.196 ----- 1.451 0.370 0.469 RESID 185 (V): -0.120 0.278 ----- -0.726 0.696 0.030 RESID 186 (G): 3.906 ----- ----- 0.423 ----- 0.822 RESID 187 (L): 0.849 0.050 ----- 0.325 0.616 0.113 RESID 188 (C): 2.724 0.094 ----- -1.848 0.332 0.474 RESID 189 (F): 0.565 -0.542 ----- -0.549 3.514 -0.137 RESID 190 (P): ----- -0.178 ----- 0.283 0.600 ----- RESID 191 (M): -2.108 -0.335 ----- 0.472 -1.409 0.075 RESID 192 (R): -3.310 -0.350 ----- -0.434 0.029 -0.122 RESID 193 (T): 0.595 -0.121 ----- 0.144 0.149 -0.134 RESID 194 (Y): 2.024 0.422 ----- -0.256 3.073 -0.217 RESID 195 (S): 0.606 0.076 ----- -1.675 0.431 0.303 RESID 196 (K): -2.380 0.162 ----- -0.242 1.872 -0.591 RESID 197 (Q): 3.929 0.304 ----- -0.799 2.681 -0.012 RESID 198 (S): 5.311 0.195 ----- -1.585 0.257 -0.050 RESID 199 (K): 2.476 -0.120 ----- 0.047 -0.167 -0.295 RESID 200 (P): ----- -0.500 ----- 0.194 -0.938 ----- RESID 201 (L): 3.354 -0.410 ----- 1.002 -0.580 0.113 RESID 202 (F): -0.492 0.317 ----- -1.452 0.591 0.009 RESID 203 (S): 0.969 -0.221 ----- -0.707 0.351 -0.426 RESID 204 (N): -0.183 -0.011 ----- -0.247 0.206 -0.288 RESID 205 (K): 2.537 0.229 ----- -0.928 0.639 0.162 RESID 206 (R): 0.705 -0.132 ----- 0.507 -0.725 -0.296 RESID 207 (K): 1.948 0.088 ----- -0.264 2.272 -0.160 RESID 208 (I): 2.301 0.104 ----- 0.382 1.134 0.245 RESID 209 (H): -3.358 0.244 ----- -0.966 -2.265 0.193 RESID 210 (L): 0.001 0.004 ----- 0.890 -0.122 0.615 RESID 211 (S): 0.849 -0.295 ----- 2.534 -1.391 1.291 RESID 212 (E): -3.982 -0.012 ----- -0.901 -0.359 -0.059 RESID 213 (L): 4.387 0.182 ----- 0.355 0.445 -0.225 RESID 214 (M): -2.754 -0.414 ----- 1.007 -0.463 -0.481 RESID 215 (L): 0.213 -0.422 ----- -0.600 0.094 -0.795 RESID 216 (E): -1.146 -0.052 ----- 0.988 0.666 -0.228 RESID 217 (K): -0.800 0.163 ----- -2.343 0.288 -0.256 RESID 218 (C): 5.014 -2.423 ----- 1.014 1.788 -0.079 RESID 219 (P): ----- 0.876 ----- 1.071 0.066 ----- RESID 220 (F): -0.308 0.497 ----- -1.852 2.042 -1.001 RESID 221 (P): ----- -0.082 ----- 0.393 0.095 ----- RESID 222 (A): 3.420 -0.258 ----- 1.316 0.552 0.195 RESID 223 (G): 0.025 ----- ----- -0.134 ----- 0.424 RESID 224 (S): -1.152 -0.201 ----- 0.774 0.252 0.180 RESID 225 (D): 1.181 -0.150 ----- 1.675 -0.395 0.204 RESID 226 (L): -1.042 -0.112 ----- 0.576 -0.522 0.196 RESID 227 (A): -0.462 -0.034 ----- 0.177 0.828 -0.049 RESID 228 (Q): -1.379 0.107 ----- -0.104 0.045 -0.053 RESID 229 (K): -0.102 -0.078 ----- -0.531 0.549 -0.266 RESID 230 (W): -1.908 -0.120 ----- -1.004 0.831 0.442 RESID 231 (H): -2.099 0.191 ----- -0.791 -1.070 0.366 RESID 232 (L): -0.001 0.053 ----- -0.128 0.168 0.271 RESID 233 (I): 2.937 0.033 ----- 0.165 -0.099 0.381 RESID 234 (K): 2.550 0.650 ----- -1.406 0.832 -0.353 RESID 235 (Q): -3.946 -0.138 ----- 0.642 0.891 -0.103 RESID 236 (H): -4.738 -0.144 ----- -0.528 -2.018 -0.171 RESID 237 (T): -4.678 0.079 ----- -0.494 1.043 -0.941 RESID 238 (A): 2.855 -0.268 ----- 0.123 -1.866 0.410 RESID 239 (P): ----- -0.306 ----- -0.641 1.286 ----- RESID 240 (V): -2.618 0.160 ----- -1.338 1.567 0.179 RESID 241 (S): 2.022 -0.091 ----- -0.762 0.272 -0.141 RESID 242 (P): ----- -0.441 ----- -0.063 -0.448 ----- RESID 243 (H): -1.184 0.021 ----- -2.496 -1.755 -0.613 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 61 Average Difference: -0.390 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 70 Average Difference: 0.076 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 68 Average Difference: 0.111 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 66 Average Difference: -0.218 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 61 Average Difference: 0.030 +/- 0.396 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.230 0.275 RESID 176 (S): CA 57.901 57.901 58.766 -0.865 RESID 176 (S): CB 63.955 63.955 63.521 0.434 RESID 177 (L): N 124.292 124.292 118.014 6.278 RESID 177 (L): HA 4.291 4.291 4.886 -0.595 RESID 177 (L): CA 55.620 55.620 54.130 1.490 RESID 177 (L): CB 42.389 42.389 43.390 -1.001 RESID 177 (L): H 8.509 8.509 8.331 0.178 RESID 178 (R): N 120.240 120.240 121.281 -1.041 RESID 178 (R): HA 4.219 4.219 4.457 -0.238 RESID 178 (R): CA 56.755 56.755 55.408 1.347 RESID 178 (R): CB 30.701 30.701 28.491 2.211 RESID 178 (R): H 8.245 8.245 8.474 -0.229 RESID 179 (Q): N 120.577 120.577 121.589 -1.012 RESID 179 (Q): HA 4.290 4.290 4.315 -0.025 RESID 179 (Q): CA 56.618 56.618 55.598 1.020 RESID 179 (Q): CB 29.428 29.428 29.388 0.040 RESID 179 (Q): H 8.194 8.194 8.036 0.158 RESID 180 (R): N 121.596 121.596 120.608 0.988 RESID 180 (R): HA 4.242 4.242 4.265 -0.023 RESID 180 (R): CA 56.372 56.372 56.220 0.152 RESID 180 (R): CB 30.830 30.830 30.458 0.372 RESID 180 (R): H 8.347 8.347 8.476 -0.129 RESID 181 (L): N 122.669 122.669 118.580 4.089 RESID 181 (L): HA 4.246 4.246 4.661 -0.415 RESID 181 (L): CA 55.758 55.758 53.949 1.809 RESID 181 (L): CB 42.261 42.261 42.890 -0.629 RESID 181 (L): H 8.272 8.272 8.101 0.171 RESID 182 (Q): N 119.205 119.205 115.799 3.406 RESID 182 (Q): HA 4.242 4.242 4.432 -0.190 RESID 182 (Q): CA 56.452 56.452 55.607 0.845 RESID 182 (Q): CB 29.838 29.838 29.388 0.450 RESID 182 (Q): H 8.279 8.279 8.490 -0.211 RESID 183 (D): N 120.061 120.061 122.212 -2.151 RESID 183 (D): HA 4.621 4.621 4.432 0.189 RESID 183 (D): CA 54.458 54.458 56.055 -1.597 RESID 183 (D): CB 40.744 40.744 40.942 -0.198 RESID 183 (D): H 8.182 8.182 8.606 -0.424 RESID 184 (T): N 112.892 112.892 109.877 3.015 RESID 184 (T): HA 4.288 4.288 4.389 -0.101 RESID 184 (T): CA 61.912 61.912 62.379 -0.467 RESID 184 (T): CB 69.739 69.739 70.480 -0.741 RESID 184 (T): H 7.980 7.980 7.700 0.280 RESID 185 (V): N 121.435 121.435 117.092 4.343 RESID 185 (V): HA 4.041 4.041 3.686 0.355 RESID 185 (V): CA 62.890 62.890 63.277 -0.387 RESID 185 (V): CB 32.642 32.642 30.471 2.171 RESID 185 (V): H 7.980 7.980 8.063 -0.083 RESID 186 (G): N 110.923 110.923 110.224 0.699 RESID 186 (G): CA 45.424 45.424 45.262 0.162 RESID 186 (G): H 8.326 8.326 7.807 0.519 RESID 187 (L): N 120.586 120.586 123.900 -3.314 RESID 187 (L): HA 4.261 4.261 4.907 -0.646 RESID 187 (L): CA 55.351 55.351 53.573 1.778 RESID 187 (L): CB 42.624 42.624 44.026 -1.402 RESID 187 (L): H 7.899 7.899 8.108 -0.209 RESID 188 (C): N 118.574 118.574 118.455 0.119 RESID 188 (C): HA 4.374 4.374 4.601 -0.227 RESID 188 (C): CA 57.984 57.984 58.470 -0.486 RESID 188 (C): CB 28.232 28.232 28.953 -0.721 RESID 188 (C): H 8.089 8.089 8.039 0.050 RESID 189 (F): N 122.189 122.189 123.313 -1.124 RESID 189 (F): HA 4.241 4.241 4.882 -0.641 RESID 189 (F): CA 55.932 55.932 55.735 0.197 RESID 189 (F): CB 43.424 43.424 40.633 2.791 RESID 189 (F): H 8.158 8.158 8.403 -0.245 RESID 190 (P): HA 4.386 4.386 4.640 -0.254 RESID 190 (P): CA 63.412 63.412 63.730 -0.318 RESID 190 (P): CB 32.117 32.117 30.791 1.326 RESID 191 (M): N 119.453 119.453 120.360 -0.907 RESID 191 (M): HA 4.406 4.406 4.782 -0.376 RESID 191 (M): CA 55.650 55.650 55.267 0.383 RESID 191 (M): CB 32.680 32.680 33.941 -1.261 RESID 191 (M): H 8.289 8.289 8.199 0.090 RESID 192 (R): N 121.389 121.389 121.290 0.099 RESID 192 (R): HA 4.261 4.261 4.443 -0.182 RESID 192 (R): CA 56.353 56.353 56.907 -0.555 RESID 192 (R): CB 30.961 30.961 30.049 0.912 RESID 192 (R): H 8.240 8.240 8.325 -0.085 RESID 193 (T): N 114.176 114.176 111.106 3.070 RESID 193 (T): HA 4.256 4.256 4.160 0.096 RESID 193 (T): CA 61.472 61.472 62.924 -1.452 RESID 193 (T): CB 69.863 69.863 68.571 1.292 RESID 193 (T): H 7.986 7.986 8.248 -0.262 RESID 194 (Y): N 121.471 121.471 119.445 2.026 RESID 194 (Y): HA 4.571 4.571 4.850 -0.279 RESID 194 (Y): CA 57.694 57.694 57.809 -0.115 RESID 194 (Y): CB 39.137 39.137 38.667 0.470 RESID 194 (Y): H 8.156 8.156 8.031 0.125 RESID 195 (S): N 116.763 116.763 118.710 -1.947 RESID 195 (S): HA 4.370 4.370 3.664 0.706 RESID 195 (S): CA 58.098 58.098 60.622 -2.524 RESID 195 (S): CB 63.873 63.873 62.635 1.238 RESID 195 (S): H 8.122 8.122 8.183 -0.061 RESID 196 (K): N 122.606 122.606 119.210 3.396 RESID 196 (K): HA 4.240 4.240 4.485 -0.245 RESID 196 (K): CA 56.804 56.804 56.355 0.449 RESID 196 (K): CB 33.055 33.055 32.312 0.743 RESID 196 (K): H 8.271 8.271 7.794 0.477 RESID 197 (Q): N 120.211 120.211 118.250 1.961 RESID 197 (Q): HA 4.315 4.315 4.540 -0.225 RESID 197 (Q): CA 55.905 55.905 55.938 -0.033 RESID 197 (Q): CB 29.625 29.625 29.691 -0.066 RESID 197 (Q): H 8.242 8.242 8.017 0.225 RESID 198 (S): N 116.874 116.874 117.945 -1.071 RESID 198 (S): HA 4.378 4.378 4.506 -0.128 RESID 198 (S): CA 58.228 58.228 58.459 -0.231 RESID 198 (S): CB 63.859 63.859 61.893 1.966 RESID 198 (S): H 8.231 8.231 8.280 -0.049 RESID 199 (K): N 123.213 123.213 120.201 3.012 RESID 199 (K): HA 4.555 4.555 4.081 0.474 RESID 199 (K): CA 54.311 54.311 56.129 -1.817 RESID 199 (K): CB 32.707 32.707 30.795 1.912 RESID 199 (K): H 8.165 8.165 8.124 0.041 RESID 200 (P): HA 4.302 4.302 4.425 -0.123 RESID 200 (P): CA 62.922 62.922 63.282 -0.360 RESID 200 (P): CB 32.036 32.036 31.230 0.806 RESID 201 (L): N 121.543 121.543 122.446 -0.903 RESID 201 (L): HA 4.194 4.194 4.929 -0.735 RESID 201 (L): CA 55.166 55.166 54.518 0.648 RESID 201 (L): CB 42.593 42.593 44.025 -1.432 RESID 201 (L): H 8.155 8.155 8.255 -0.100 RESID 202 (F): N 119.250 119.250 120.105 -0.855 RESID 202 (F): HA 4.618 4.618 4.955 -0.337 RESID 202 (F): CA 57.263 57.263 57.960 -0.697 RESID 202 (F): CB 39.654 39.654 41.313 -1.659 RESID 202 (F): H 8.067 8.067 9.136 -1.069 RESID 203 (S): N 116.041 116.041 115.889 0.152 RESID 203 (S): HA 4.373 4.373 4.507 -0.134 RESID 203 (S): CA 58.103 58.103 58.214 -0.111 RESID 203 (S): CB 63.765 63.765 64.352 -0.587 RESID 203 (S): H 8.124 8.124 8.205 -0.081 RESID 204 (N): N 120.480 120.480 120.899 -0.419 RESID 204 (N): HA 4.628 4.628 4.515 0.113 RESID 204 (N): CA 53.271 53.271 53.655 -0.384 RESID 204 (N): CB 38.788 38.788 38.413 0.375 RESID 204 (N): H 8.367 8.367 7.946 0.421 RESID 205 (K): N 120.331 120.331 124.631 -4.300 RESID 205 (K): HA 4.222 4.222 4.355 -0.133 RESID 205 (K): CA 56.682 56.682 56.269 0.413 RESID 205 (K): CB 32.864 32.864 33.558 -0.694 RESID 205 (K): H 8.124 8.124 8.417 -0.293 RESID 206 (R): N 120.922 120.922 120.822 0.100 RESID 206 (R): HA 4.214 4.214 4.173 0.041 RESID 206 (R): CA 56.345 56.345 56.784 -0.439 RESID 206 (R): CB 30.697 30.697 29.701 0.996 RESID 206 (R): H 8.045 8.045 8.308 -0.263 RESID 207 (K): N 122.214 122.214 123.333 -1.119 RESID 207 (K): HA 4.235 4.235 4.450 -0.215 RESID 207 (K): CA 56.151 56.151 55.132 1.020 RESID 207 (K): CB 33.174 33.174 34.395 -1.221 RESID 207 (K): H 8.190 8.190 8.052 0.138 RESID 208 (I): N 121.192 121.192 121.452 -0.260 RESID 208 (I): HA 4.043 4.043 4.555 -0.512 RESID 208 (I): CA 61.215 61.215 60.639 0.576 RESID 208 (I): CB 38.635 38.635 40.286 -1.651 RESID 208 (I): H 8.108 8.108 8.375 -0.267 RESID 209 (H): N 123.241 123.241 125.191 -1.950 RESID 209 (H): HA 4.758 4.758 4.586 0.172 RESID 209 (H): CA 55.061 55.061 56.987 -1.926 RESID 209 (H): CB 29.235 29.235 31.086 -1.851 RESID 209 (H): H 8.777 8.777 8.999 -0.222 RESID 210 (L): N 124.314 124.314 124.275 0.039 RESID 210 (L): HA 4.173 4.173 4.105 0.068 RESID 210 (L): CA 57.105 57.105 57.306 -0.201 RESID 210 (L): CB 41.970 41.970 42.244 -0.274 RESID 210 (L): H 8.632 8.632 8.580 0.052 RESID 211 (S): N 113.580 113.580 111.850 1.730 RESID 211 (S): HA 4.218 4.218 4.554 -0.336 RESID 211 (S): CA 59.648 59.648 58.176 1.472 RESID 211 (S): CB 62.789 62.789 63.300 -0.510 RESID 211 (S): H 8.449 8.449 8.258 0.191 RESID 212 (E): N 120.551 120.551 122.065 -1.514 RESID 212 (E): HA 4.209 4.209 4.194 0.015 RESID 212 (E): CA 57.535 57.535 56.925 0.610 RESID 212 (E): CB 29.760 29.760 30.668 -0.908 RESID 212 (E): H 7.916 7.916 7.429 0.487 RESID 213 (L): N 120.474 120.474 120.537 -0.063 RESID 213 (L): HA 4.188 4.188 4.712 -0.524 RESID 213 (L): CA 56.455 56.455 54.212 2.243 RESID 213 (L): CB 42.284 42.284 43.374 -1.090 RESID 213 (L): H 7.918 7.918 8.400 -0.482 RESID 214 (M): N 116.728 116.728 118.721 -1.993 RESID 214 (M): HA 4.373 4.373 4.627 -0.254 RESID 214 (M): CA 55.583 55.583 55.113 0.470 RESID 214 (M): CB 32.313 32.313 33.549 -1.236 RESID 214 (M): H 7.804 7.804 8.546 -0.742 RESID 215 (L): N 120.281 120.281 116.804 3.477 RESID 215 (L): HA 4.305 4.305 3.826 0.479 RESID 215 (L): CA 55.333 55.333 55.152 0.181 RESID 215 (L): CB 42.834 42.834 41.153 1.681 RESID 215 (L): H 7.506 7.506 7.545 -0.039 RESID 216 (E): N 118.711 118.711 117.445 1.266 RESID 216 (E): HA 4.291 4.291 4.027 0.264 RESID 216 (E): CA 56.896 56.896 57.431 -0.534 RESID 216 (E): CB 29.952 29.952 29.007 0.945 RESID 216 (E): H 8.204 8.204 8.651 -0.447 RESID 217 (K): N 119.136 119.136 117.776 1.360 RESID 217 (K): HA 4.334 4.334 4.532 -0.198 RESID 217 (K): CA 54.685 54.685 55.031 -0.345 RESID 217 (K): CB 33.689 33.689 34.364 -0.674 RESID 217 (K): H 7.816 7.816 7.784 0.032 RESID 218 (C): N 124.106 124.106 120.198 3.908 RESID 218 (C): HA 2.313 2.313 4.668 -2.355 RESID 218 (C): CA 55.720 55.720 57.141 -1.421 RESID 218 (C): CB 27.989 27.989 27.231 0.758 RESID 218 (C): H 8.269 8.269 8.452 -0.183 RESID 219 (P): HA 4.191 4.191 2.265 1.926 RESID 219 (P): CA 62.954 62.954 61.654 1.300 RESID 219 (P): CB 31.379 31.379 31.098 0.281 RESID 220 (F): N 119.568 119.568 118.702 0.866 RESID 220 (F): HA 4.930 4.930 4.593 0.337 RESID 220 (F): CA 54.738 54.738 55.688 -0.950 RESID 220 (F): CB 39.808 39.808 38.056 1.752 RESID 220 (F): H 6.963 6.963 8.061 -1.098 RESID 221 (P): HA 4.290 4.290 4.368 -0.078 RESID 221 (P): CA 62.727 62.727 62.380 0.347 RESID 221 (P): CB 32.251 32.251 31.974 0.277 RESID 222 (A): N 127.256 127.256 123.582 3.674 RESID 222 (A): HA 4.047 4.047 4.141 -0.094 RESID 222 (A): CA 53.784 53.784 52.552 1.232 RESID 222 (A): CB 18.266 18.266 19.121 -0.855 RESID 222 (A): H 8.718 8.718 8.228 0.490 RESID 223 (G): N 109.449 109.449 109.249 0.200 RESID 223 (G): CA 45.368 45.368 44.984 0.384 RESID 223 (G): H 8.825 8.825 8.665 0.160 RESID 224 (S): N 114.200 114.200 114.655 -0.455 RESID 224 (S): HA 4.444 4.444 4.735 -0.291 RESID 224 (S): CA 58.172 58.172 57.190 0.982 RESID 224 (S): CB 65.665 65.665 65.058 0.607 RESID 224 (S): H 7.865 7.865 7.739 0.126 RESID 225 (D): N 122.800 122.800 123.219 -0.419 RESID 225 (D): HA 4.349 4.349 4.642 -0.293 RESID 225 (D): CA 57.200 57.200 56.149 1.051 RESID 225 (D): CB 40.259 40.259 40.865 -0.606 RESID 225 (D): H 8.904 8.904 8.684 0.220 RESID 226 (L): N 117.962 117.962 120.341 -2.379 RESID 226 (L): HA 3.751 3.751 3.818 -0.067 RESID 226 (L): CA 57.402 57.402 56.947 0.455 RESID 226 (L): CB 40.438 40.438 40.889 -0.451 RESID 226 (L): H 8.011 8.011 7.805 0.206 RESID 227 (A): N 120.417 120.417 120.663 -0.246 RESID 227 (A): HA 4.056 4.056 4.171 -0.115 RESID 227 (A): CA 55.382 55.382 55.180 0.202 RESID 227 (A): CB 19.009 19.009 18.362 0.647 RESID 227 (A): H 7.669 7.669 8.049 -0.380 RESID 228 (Q): N 118.234 118.234 118.537 -0.303 RESID 228 (Q): HA 4.228 4.228 4.068 0.160 RESID 228 (Q): CA 58.890 58.890 59.222 -0.333 RESID 228 (Q): CB 28.414 28.414 28.703 -0.289 RESID 228 (Q): H 7.995 7.995 8.157 -0.162 RESID 229 (K): N 118.957 118.957 120.191 -1.234 RESID 229 (K): HA 4.017 4.017 4.123 -0.106 RESID 229 (K): CA 58.993 58.993 59.228 -0.235 RESID 229 (K): CB 32.762 32.762 32.483 0.279 RESID 229 (K): H 7.961 7.961 8.395 -0.434 RESID 230 (W): N 120.011 120.011 122.385 -2.374 RESID 230 (W): HA 4.077 4.077 4.296 -0.219 RESID 230 (W): CA 61.572 61.572 62.254 -0.682 RESID 230 (W): CB 30.023 30.023 29.578 0.446 RESID 230 (W): H 8.362 8.362 8.316 0.046 RESID 231 (H): N 114.262 114.262 116.518 -2.256 RESID 231 (H): HA 4.206 4.206 4.542 -0.336 RESID 231 (H): CA 59.038 59.038 60.150 -1.112 RESID 231 (H): CB 28.578 28.578 29.921 -1.343 RESID 231 (H): H 8.338 8.338 7.942 0.396 RESID 232 (L): N 119.648 119.648 120.535 -0.887 RESID 232 (L): HA 4.089 4.089 4.129 -0.040 RESID 232 (L): CA 57.295 57.295 58.130 -0.835 RESID 232 (L): CB 42.318 42.318 42.398 -0.080 RESID 232 (L): H 7.876 7.876 8.146 -0.270 RESID 233 (I): N 118.927 118.927 116.571 2.356 RESID 233 (I): HA 3.777 3.777 3.833 -0.056 RESID 233 (I): CA 63.255 63.255 63.196 0.059 RESID 233 (I): CB 38.340 38.340 38.546 -0.206 RESID 233 (I): H 7.891 7.891 7.897 -0.006 RESID 234 (K): N 120.681 120.681 115.949 4.732 RESID 234 (K): HA 3.864 3.864 3.628 0.236 RESID 234 (K): CA 57.053 57.053 57.933 -0.880 RESID 234 (K): CB 31.715 31.715 30.509 1.206 RESID 234 (K): H 7.856 7.856 8.138 -0.282 RESID 235 (Q): N 117.217 117.217 116.456 0.761 RESID 235 (Q): HA 4.134 4.134 4.300 -0.166 RESID 235 (Q): CA 56.436 56.436 54.489 1.947 RESID 235 (Q): CB 29.204 29.204 31.973 -2.769 RESID 235 (Q): H 7.783 7.783 7.133 0.650 RESID 236 (H): N 116.811 116.811 117.834 -1.023 RESID 236 (H): HA 4.667 4.667 4.896 -0.229 RESID 236 (H): CA 54.740 54.740 55.436 -0.696 RESID 236 (H): CB 28.918 28.918 31.920 -3.002 RESID 236 (H): H 8.036 8.036 8.532 -0.496 RESID 237 (T): N 114.129 114.129 111.147 2.982 RESID 237 (T): HA 4.285 4.285 4.064 0.221 RESID 237 (T): CA 61.844 61.844 62.644 -0.800 RESID 237 (T): CB 69.923 69.923 69.065 0.858 RESID 237 (T): H 7.886 7.886 8.039 -0.153 RESID 238 (A): N 127.265 127.265 123.477 3.788 RESID 238 (A): HA 4.549 4.549 4.536 0.013 RESID 238 (A): CA 50.498 50.498 51.334 -0.836 RESID 238 (A): CB 18.350 18.350 19.161 -0.811 RESID 238 (A): H 8.184 8.184 8.360 -0.176 RESID 239 (P): HA 4.416 4.416 4.585 -0.169 RESID 239 (P): CA 62.839 62.839 63.360 -0.521 RESID 239 (P): CB 32.161 32.161 32.740 -0.579 RESID 240 (V): N 119.468 119.468 121.357 -1.889 RESID 240 (V): HA 4.080 4.080 4.373 -0.293 RESID 240 (V): CA 61.947 61.947 61.739 0.208 RESID 240 (V): CB 33.040 33.040 33.816 -0.776 RESID 240 (V): H 8.119 8.119 8.379 -0.260 RESID 241 (S): N 120.250 120.250 123.172 -2.922 RESID 241 (S): HA 4.724 4.724 4.882 -0.158 RESID 241 (S): CA 56.209 56.209 56.610 -0.401 RESID 241 (S): CB 63.263 63.263 65.039 -1.776 RESID 241 (S): H 8.326 8.326 8.664 -0.338 RESID 242 (P): HA 4.387 4.387 4.508 -0.121 RESID 242 (P): CA 63.127 63.127 63.538 -0.411 RESID 242 (P): CB 32.107 32.107 31.470 0.637 RESID 243 (H): N 117.518 117.518 119.779 -2.261 RESID 243 (H): HA 4.689 4.689 4.819 -0.130 RESID 243 (H): CA 54.072 54.072 55.758 -1.686 RESID 243 (H): CB 29.471 29.471 30.147 -0.676 RESID 243 (H): H 8.297 8.297 8.322 -0.025 N HA C CA CB H RESID 177 (L): 6.278 -0.595 ----- 1.490 -1.001 0.178 RESID 178 (R): -1.041 -0.238 ----- 1.347 2.211 -0.229 RESID 179 (Q): -1.012 -0.025 ----- 1.020 0.040 0.158 RESID 180 (R): 0.988 -0.023 ----- 0.152 0.372 -0.129 RESID 181 (L): 4.089 -0.415 ----- 1.809 -0.629 0.171 RESID 182 (Q): 3.406 -0.190 ----- 0.845 0.450 -0.211 RESID 183 (D): -2.151 0.189 ----- -1.597 -0.198 -0.424 RESID 184 (T): 3.015 -0.101 ----- -0.467 -0.741 0.280 RESID 185 (V): 4.343 0.355 ----- -0.387 2.171 -0.083 RESID 186 (G): 0.699 ----- ----- 0.162 ----- 0.519 RESID 187 (L): -3.314 -0.646 ----- 1.778 -1.402 -0.209 RESID 188 (C): 0.119 -0.227 ----- -0.486 -0.721 0.050 RESID 189 (F): -1.124 -0.641 ----- 0.197 2.791 -0.245 RESID 190 (P): ----- -0.254 ----- -0.318 1.326 ----- RESID 191 (M): -0.907 -0.376 ----- 0.383 -1.261 0.090 RESID 192 (R): 0.099 -0.182 ----- -0.555 0.912 -0.085 RESID 193 (T): 3.070 0.096 ----- -1.452 1.292 -0.262 RESID 194 (Y): 2.026 -0.279 ----- -0.115 0.470 0.125 RESID 195 (S): -1.947 0.706 ----- -2.524 1.238 -0.061 RESID 196 (K): 3.396 -0.245 ----- 0.449 0.743 0.477 RESID 197 (Q): 1.961 -0.225 ----- -0.033 -0.066 0.225 RESID 198 (S): -1.071 -0.128 ----- -0.231 1.966 -0.049 RESID 199 (K): 3.012 0.474 ----- -1.817 1.912 0.041 RESID 200 (P): ----- -0.123 ----- -0.360 0.806 ----- RESID 201 (L): -0.903 -0.735 ----- 0.648 -1.432 -0.100 RESID 202 (F): -0.855 -0.337 ----- -0.697 -1.659 -1.069 RESID 203 (S): 0.152 -0.134 ----- -0.111 -0.587 -0.081 RESID 204 (N): -0.419 0.113 ----- -0.384 0.375 0.421 RESID 205 (K): -4.300 -0.133 ----- 0.413 -0.694 -0.293 RESID 206 (R): 0.100 0.041 ----- -0.439 0.996 -0.263 RESID 207 (K): -1.119 -0.215 ----- 1.020 -1.221 0.138 RESID 208 (I): -0.260 -0.512 ----- 0.576 -1.651 -0.267 RESID 209 (H): -1.950 0.172 ----- -1.926 -1.851 -0.222 RESID 210 (L): 0.039 0.068 ----- -0.201 -0.274 0.052 RESID 211 (S): 1.730 -0.336 ----- 1.472 -0.510 0.191 RESID 212 (E): -1.514 0.015 ----- 0.610 -0.908 0.487 RESID 213 (L): -0.063 -0.524 ----- 2.243 -1.090 -0.482 RESID 214 (M): -1.993 -0.254 ----- 0.470 -1.236 -0.742 RESID 215 (L): 3.477 0.479 ----- 0.181 1.681 -0.039 RESID 216 (E): 1.266 0.264 ----- -0.534 0.945 -0.447 RESID 217 (K): 1.360 -0.198 ----- -0.345 -0.674 0.032 RESID 218 (C): 3.908 -2.355 ----- -1.421 0.758 -0.183 RESID 219 (P): ----- 1.926 ----- 1.300 0.281 ----- RESID 220 (F): 0.866 0.337 ----- -0.950 1.752 -1.098 RESID 221 (P): ----- -0.078 ----- 0.347 0.277 ----- RESID 222 (A): 3.674 -0.094 ----- 1.232 -0.855 0.490 RESID 223 (G): 0.200 ----- ----- 0.384 ----- 0.160 RESID 224 (S): -0.455 -0.291 ----- 0.982 0.607 0.126 RESID 225 (D): -0.419 -0.293 ----- 1.051 -0.606 0.220 RESID 226 (L): -2.379 -0.067 ----- 0.455 -0.451 0.206 RESID 227 (A): -0.246 -0.115 ----- 0.202 0.647 -0.380 RESID 228 (Q): -0.303 0.160 ----- -0.333 -0.289 -0.162 RESID 229 (K): -1.234 -0.106 ----- -0.235 0.279 -0.434 RESID 230 (W): -2.374 -0.219 ----- -0.682 0.446 0.046 RESID 231 (H): -2.256 -0.336 ----- -1.112 -1.343 0.396 RESID 232 (L): -0.887 -0.040 ----- -0.835 -0.080 -0.270 RESID 233 (I): 2.356 -0.056 ----- 0.059 -0.206 -0.006 RESID 234 (K): 4.732 0.236 ----- -0.880 1.206 -0.282 RESID 235 (Q): 0.761 -0.166 ----- 1.947 -2.769 0.650 RESID 236 (H): -1.023 -0.229 ----- -0.696 -3.002 -0.496 RESID 237 (T): 2.982 0.221 ----- -0.800 0.858 -0.153 RESID 238 (A): 3.788 0.013 ----- -0.836 -0.811 -0.176 RESID 239 (P): ----- -0.169 ----- -0.521 -0.579 ----- RESID 240 (V): -1.889 -0.293 ----- 0.208 -0.776 -0.260 RESID 241 (S): -2.922 -0.158 ----- -0.401 -1.776 -0.338 RESID 242 (P): ----- -0.121 ----- -0.411 0.637 ----- RESID 243 (H): -2.261 -0.130 ----- -1.686 -0.676 -0.025 DATA CS_STAT_INFO N RMS: 2.322 ppm Count: 61 Average Difference: -0.382 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 70 Average Difference: 0.106 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 68 Average Difference: 0.033 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 66 Average Difference: 0.048 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 61 Average Difference: 0.071 +/- 0.342 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.192 0.313 RESID 176 (S): CA 57.901 57.901 58.505 -0.604 RESID 176 (S): CB 63.955 63.955 63.181 0.774 RESID 177 (L): N 124.292 124.292 119.495 4.797 RESID 177 (L): HA 4.291 4.291 4.065 0.226 RESID 177 (L): CA 55.620 55.620 56.387 -0.767 RESID 177 (L): CB 42.389 42.389 42.636 -0.247 RESID 177 (L): H 8.509 8.509 7.602 0.907 RESID 178 (R): N 120.240 120.240 119.623 0.617 RESID 178 (R): HA 4.219 4.219 4.477 -0.258 RESID 178 (R): CA 56.755 56.755 55.021 1.734 RESID 178 (R): CB 30.701 30.701 31.067 -0.366 RESID 178 (R): H 8.245 8.245 8.155 0.090 RESID 179 (Q): N 120.577 120.577 120.050 0.527 RESID 179 (Q): HA 4.290 4.290 4.372 -0.082 RESID 179 (Q): CA 56.618 56.618 56.265 0.353 RESID 179 (Q): CB 29.428 29.428 29.930 -0.503 RESID 179 (Q): H 8.194 8.194 8.474 -0.280 RESID 180 (R): N 121.596 121.596 121.220 0.376 RESID 180 (R): HA 4.242 4.242 4.552 -0.310 RESID 180 (R): CA 56.372 56.372 55.914 0.458 RESID 180 (R): CB 30.830 30.830 31.157 -0.327 RESID 180 (R): H 8.347 8.347 8.486 -0.139 RESID 181 (L): N 122.669 122.669 119.585 3.084 RESID 181 (L): HA 4.246 4.246 4.599 -0.353 RESID 181 (L): CA 55.758 55.758 54.086 1.672 RESID 181 (L): CB 42.261 42.261 44.822 -2.561 RESID 181 (L): H 8.272 8.272 7.973 0.299 RESID 182 (Q): N 119.205 119.205 119.088 0.117 RESID 182 (Q): HA 4.242 4.242 3.969 0.273 RESID 182 (Q): CA 56.452 56.452 56.646 -0.194 RESID 182 (Q): CB 29.838 29.838 28.433 1.405 RESID 182 (Q): H 8.279 8.279 8.882 -0.603 RESID 183 (D): N 120.061 120.061 118.032 2.029 RESID 183 (D): HA 4.621 4.621 4.395 0.226 RESID 183 (D): CA 54.458 54.458 56.753 -2.295 RESID 183 (D): CB 40.744 40.744 41.023 -0.279 RESID 183 (D): H 8.182 8.182 8.624 -0.442 RESID 184 (T): N 112.892 112.892 109.916 2.976 RESID 184 (T): HA 4.288 4.288 4.336 -0.048 RESID 184 (T): CA 61.912 61.912 62.022 -0.110 RESID 184 (T): CB 69.739 69.739 69.922 -0.183 RESID 184 (T): H 7.980 7.980 7.783 0.197 RESID 185 (V): N 121.435 121.435 121.338 0.097 RESID 185 (V): HA 4.041 4.041 4.258 -0.217 RESID 185 (V): CA 62.890 62.890 62.419 0.471 RESID 185 (V): CB 32.642 32.642 33.367 -0.725 RESID 185 (V): H 7.980 7.980 7.580 0.400 RESID 186 (G): N 110.923 110.923 116.638 -5.715 RESID 186 (G): CA 45.424 45.424 45.640 -0.216 RESID 186 (G): H 8.326 8.326 8.155 0.171 RESID 187 (L): N 120.586 120.586 122.587 -2.001 RESID 187 (L): HA 4.261 4.261 4.934 -0.673 RESID 187 (L): CA 55.351 55.351 54.393 0.958 RESID 187 (L): CB 42.624 42.624 43.681 -1.057 RESID 187 (L): H 7.899 7.899 8.180 -0.281 RESID 188 (C): N 118.574 118.574 125.437 -6.863 RESID 188 (C): HA 4.374 4.374 4.521 -0.147 RESID 188 (C): CA 57.984 57.984 59.096 -1.112 RESID 188 (C): CB 28.232 28.232 28.307 -0.075 RESID 188 (C): H 8.089 8.089 8.490 -0.401 RESID 189 (F): N 122.189 122.189 118.559 3.630 RESID 189 (F): HA 4.241 4.241 4.315 -0.074 RESID 189 (F): CA 55.932 55.932 57.532 -1.600 RESID 189 (F): CB 43.424 43.424 37.389 6.035 RESID 189 (F): H 8.158 8.158 7.995 0.163 RESID 190 (P): HA 4.386 4.386 4.380 0.006 RESID 190 (P): CA 63.412 63.412 63.201 0.211 RESID 190 (P): CB 32.117 32.117 32.168 -0.051 RESID 191 (M): N 119.453 119.453 122.667 -3.214 RESID 191 (M): HA 4.406 4.406 4.340 0.066 RESID 191 (M): CA 55.650 55.650 56.156 -0.506 RESID 191 (M): CB 32.680 32.680 32.993 -0.313 RESID 191 (M): H 8.289 8.289 8.563 -0.274 RESID 192 (R): N 121.389 121.389 121.163 0.226 RESID 192 (R): HA 4.261 4.261 4.358 -0.097 RESID 192 (R): CA 56.353 56.353 57.755 -1.401 RESID 192 (R): CB 30.961 30.961 30.703 0.259 RESID 192 (R): H 8.240 8.240 8.710 -0.470 RESID 193 (T): N 114.176 114.176 108.850 5.326 RESID 193 (T): HA 4.256 4.256 4.451 -0.195 RESID 193 (T): CA 61.472 61.472 62.753 -1.281 RESID 193 (T): CB 69.863 69.863 69.409 0.454 RESID 193 (T): H 7.986 7.986 7.895 0.091 RESID 194 (Y): N 121.471 121.471 124.724 -3.253 RESID 194 (Y): HA 4.571 4.571 4.796 -0.225 RESID 194 (Y): CA 57.694 57.694 58.283 -0.589 RESID 194 (Y): CB 39.137 39.137 39.676 -0.539 RESID 194 (Y): H 8.156 8.156 8.633 -0.477 RESID 195 (S): N 116.763 116.763 118.264 -1.501 RESID 195 (S): HA 4.370 4.370 4.405 -0.035 RESID 195 (S): CA 58.098 58.098 59.753 -1.655 RESID 195 (S): CB 63.873 63.873 63.697 0.176 RESID 195 (S): H 8.122 8.122 8.192 -0.070 RESID 196 (K): N 122.606 122.606 118.659 3.947 RESID 196 (K): HA 4.240 4.240 4.539 -0.299 RESID 196 (K): CA 56.804 56.804 55.970 0.834 RESID 196 (K): CB 33.055 33.055 33.686 -0.631 RESID 196 (K): H 8.271 8.271 8.538 -0.267 RESID 197 (Q): N 120.211 120.211 117.972 2.239 RESID 197 (Q): HA 4.315 4.315 4.501 -0.186 RESID 197 (Q): CA 55.905 55.905 55.218 0.687 RESID 197 (Q): CB 29.625 29.625 28.640 0.985 RESID 197 (Q): H 8.242 8.242 8.419 -0.177 RESID 198 (S): N 116.874 116.874 116.540 0.334 RESID 198 (S): HA 4.378 4.378 4.246 0.132 RESID 198 (S): CA 58.228 58.228 57.677 0.551 RESID 198 (S): CB 63.859 63.859 64.000 -0.141 RESID 198 (S): H 8.231 8.231 7.465 0.766 RESID 199 (K): N 123.213 123.213 115.447 7.766 RESID 199 (K): HA 4.555 4.555 4.154 0.401 RESID 199 (K): CA 54.311 54.311 56.394 -2.083 RESID 199 (K): CB 32.707 32.707 30.463 2.244 RESID 199 (K): H 8.165 8.165 8.472 -0.307 RESID 200 (P): HA 4.302 4.302 4.536 -0.234 RESID 200 (P): CA 62.922 62.922 62.534 0.388 RESID 200 (P): CB 32.036 32.036 30.917 1.119 RESID 201 (L): N 121.543 121.543 124.450 -2.907 RESID 201 (L): HA 4.194 4.194 4.358 -0.164 RESID 201 (L): CA 55.166 55.166 55.763 -0.597 RESID 201 (L): CB 42.593 42.593 41.983 0.609 RESID 201 (L): H 8.155 8.155 7.990 0.165 RESID 202 (F): N 119.250 119.250 123.647 -4.397 RESID 202 (F): HA 4.618 4.618 4.781 -0.163 RESID 202 (F): CA 57.263 57.263 56.852 0.411 RESID 202 (F): CB 39.654 39.654 42.247 -2.593 RESID 202 (F): H 8.067 8.067 8.388 -0.321 RESID 203 (S): N 116.041 116.041 119.262 -3.221 RESID 203 (S): HA 4.373 4.373 4.385 -0.012 RESID 203 (S): CA 58.103 58.103 58.609 -0.506 RESID 203 (S): CB 63.765 63.765 61.719 2.046 RESID 203 (S): H 8.124 8.124 8.165 -0.041 RESID 204 (N): N 120.480 120.480 125.158 -4.678 RESID 204 (N): HA 4.628 4.628 4.695 -0.067 RESID 204 (N): CA 53.271 53.271 53.453 -0.182 RESID 204 (N): CB 38.788 38.788 39.099 -0.311 RESID 204 (N): H 8.367 8.367 8.033 0.334 RESID 205 (K): N 120.331 120.331 120.529 -0.198 RESID 205 (K): HA 4.222 4.222 4.339 -0.117 RESID 205 (K): CA 56.682 56.682 55.581 1.101 RESID 205 (K): CB 32.864 32.864 33.066 -0.202 RESID 205 (K): H 8.124 8.124 8.299 -0.175 RESID 206 (R): N 120.922 120.922 120.938 -0.016 RESID 206 (R): HA 4.214 4.214 4.214 0.000 RESID 206 (R): CA 56.345 56.345 56.812 -0.467 RESID 206 (R): CB 30.697 30.697 29.631 1.066 RESID 206 (R): H 8.045 8.045 8.460 -0.415 RESID 207 (K): N 122.214 122.214 123.932 -1.718 RESID 207 (K): HA 4.235 4.235 4.529 -0.294 RESID 207 (K): CA 56.151 56.151 55.193 0.958 RESID 207 (K): CB 33.174 33.174 33.812 -0.638 RESID 207 (K): H 8.190 8.190 7.951 0.239 RESID 208 (I): N 121.192 121.192 122.174 -0.982 RESID 208 (I): HA 4.043 4.043 4.163 -0.120 RESID 208 (I): CA 61.215 61.215 61.576 -0.361 RESID 208 (I): CB 38.635 38.635 38.126 0.509 RESID 208 (I): H 8.108 8.108 8.259 -0.151 RESID 209 (H): N 123.241 123.241 125.626 -2.385 RESID 209 (H): HA 4.758 4.758 4.653 0.105 RESID 209 (H): CA 55.061 55.061 56.198 -1.137 RESID 209 (H): CB 29.235 29.235 31.889 -2.654 RESID 209 (H): H 8.777 8.777 8.727 0.050 RESID 210 (L): N 124.314 124.314 120.516 3.798 RESID 210 (L): HA 4.173 4.173 4.177 -0.004 RESID 210 (L): CA 57.105 57.105 57.033 0.072 RESID 210 (L): CB 41.970 41.970 41.907 0.063 RESID 210 (L): H 8.632 8.632 8.011 0.621 RESID 211 (S): N 113.580 113.580 112.046 1.534 RESID 211 (S): HA 4.218 4.218 4.452 -0.234 RESID 211 (S): CA 59.648 59.648 59.256 0.392 RESID 211 (S): CB 62.789 62.789 63.938 -1.149 RESID 211 (S): H 8.449 8.449 8.232 0.217 RESID 212 (E): N 120.551 120.551 121.008 -0.457 RESID 212 (E): HA 4.209 4.209 4.236 -0.027 RESID 212 (E): CA 57.535 57.535 56.752 0.783 RESID 212 (E): CB 29.760 29.760 30.482 -0.722 RESID 212 (E): H 7.916 7.916 7.210 0.706 RESID 213 (L): N 120.474 120.474 121.564 -1.090 RESID 213 (L): HA 4.188 4.188 3.970 0.218 RESID 213 (L): CA 56.455 56.455 54.995 1.460 RESID 213 (L): CB 42.284 42.284 41.673 0.611 RESID 213 (L): H 7.918 7.918 8.315 -0.397 RESID 214 (M): N 116.728 116.728 112.000 4.728 RESID 214 (M): HA 4.373 4.373 3.861 0.512 RESID 214 (M): CA 55.583 55.583 57.448 -1.865 RESID 214 (M): CB 32.313 32.313 32.239 0.074 RESID 214 (M): H 7.804 7.804 8.483 -0.679 RESID 215 (L): N 120.281 120.281 117.889 2.392 RESID 215 (L): HA 4.305 4.305 4.075 0.230 RESID 215 (L): CA 55.333 55.333 58.235 -2.902 RESID 215 (L): CB 42.834 42.834 41.508 1.326 RESID 215 (L): H 7.506 7.506 7.990 -0.484 RESID 216 (E): N 118.711 118.711 118.427 0.284 RESID 216 (E): HA 4.291 4.291 4.331 -0.040 RESID 216 (E): CA 56.896 56.896 56.122 0.774 RESID 216 (E): CB 29.952 29.952 27.074 2.878 RESID 216 (E): H 8.204 8.204 8.590 -0.386 RESID 217 (K): N 119.136 119.136 121.446 -2.310 RESID 217 (K): HA 4.334 4.334 4.171 0.163 RESID 217 (K): CA 54.685 54.685 57.197 -2.511 RESID 217 (K): CB 33.689 33.689 32.932 0.757 RESID 217 (K): H 7.816 7.816 7.925 -0.109 RESID 218 (C): N 124.106 124.106 120.085 4.021 RESID 218 (C): HA 2.313 2.313 4.194 -1.881 RESID 218 (C): CA 55.720 55.720 57.789 -2.069 RESID 218 (C): CB 27.989 27.989 26.097 1.892 RESID 218 (C): H 8.269 8.269 8.436 -0.167 RESID 219 (P): HA 4.191 4.191 4.169 0.022 RESID 219 (P): CA 62.954 62.954 62.311 0.643 RESID 219 (P): CB 31.379 31.379 31.595 -0.216 RESID 220 (F): N 119.568 119.568 120.555 -0.987 RESID 220 (F): HA 4.930 4.930 4.466 0.464 RESID 220 (F): CA 54.738 54.738 56.436 -1.698 RESID 220 (F): CB 39.808 39.808 37.821 1.987 RESID 220 (F): H 6.963 6.963 8.092 -1.129 RESID 221 (P): HA 4.290 4.290 4.390 -0.100 RESID 221 (P): CA 62.727 62.727 62.543 0.184 RESID 221 (P): CB 32.251 32.251 32.209 0.042 RESID 222 (A): N 127.256 127.256 124.203 3.053 RESID 222 (A): HA 4.047 4.047 4.216 -0.169 RESID 222 (A): CA 53.784 53.784 52.533 1.251 RESID 222 (A): CB 18.266 18.266 17.813 0.453 RESID 222 (A): H 8.718 8.718 8.442 0.276 RESID 223 (G): N 109.449 109.449 109.346 0.103 RESID 223 (G): CA 45.368 45.368 45.702 -0.334 RESID 223 (G): H 8.825 8.825 8.311 0.514 RESID 224 (S): N 114.200 114.200 114.344 -0.144 RESID 224 (S): HA 4.444 4.444 4.619 -0.175 RESID 224 (S): CA 58.172 58.172 57.083 1.089 RESID 224 (S): CB 65.665 65.665 64.374 1.291 RESID 224 (S): H 7.865 7.865 7.515 0.350 RESID 225 (D): N 122.800 122.800 123.165 -0.365 RESID 225 (D): HA 4.349 4.349 4.396 -0.047 RESID 225 (D): CA 57.200 57.200 57.139 0.061 RESID 225 (D): CB 40.259 40.259 40.679 -0.420 RESID 225 (D): H 8.904 8.904 8.693 0.211 RESID 226 (L): N 117.962 117.962 119.417 -1.455 RESID 226 (L): HA 3.751 3.751 3.906 -0.155 RESID 226 (L): CA 57.402 57.402 57.830 -0.428 RESID 226 (L): CB 40.438 40.438 41.272 -0.834 RESID 226 (L): H 8.011 8.011 7.386 0.625 RESID 227 (A): N 120.417 120.417 119.998 0.419 RESID 227 (A): HA 4.056 4.056 4.179 -0.123 RESID 227 (A): CA 55.382 55.382 55.266 0.116 RESID 227 (A): CB 19.009 19.009 18.216 0.793 RESID 227 (A): H 7.669 7.669 7.621 0.048 RESID 228 (Q): N 118.234 118.234 118.269 -0.035 RESID 228 (Q): HA 4.228 4.228 4.178 0.050 RESID 228 (Q): CA 58.890 58.890 59.207 -0.317 RESID 228 (Q): CB 28.414 28.414 28.693 -0.279 RESID 228 (Q): H 7.995 7.995 7.780 0.215 RESID 229 (K): N 118.957 118.957 119.599 -0.642 RESID 229 (K): HA 4.017 4.017 4.050 -0.033 RESID 229 (K): CA 58.993 58.993 59.329 -0.336 RESID 229 (K): CB 32.762 32.762 32.329 0.433 RESID 229 (K): H 7.961 7.961 8.308 -0.347 RESID 230 (W): N 120.011 120.011 121.670 -1.659 RESID 230 (W): HA 4.077 4.077 4.247 -0.170 RESID 230 (W): CA 61.572 61.572 62.453 -0.881 RESID 230 (W): CB 30.023 30.023 29.407 0.616 RESID 230 (W): H 8.362 8.362 8.737 -0.375 RESID 231 (H): N 114.262 114.262 114.479 -0.217 RESID 231 (H): HA 4.206 4.206 4.171 0.035 RESID 231 (H): CA 59.038 59.038 59.241 -0.203 RESID 231 (H): CB 28.578 28.578 29.432 -0.854 RESID 231 (H): H 8.338 8.338 7.912 0.426 RESID 232 (L): N 119.648 119.648 119.444 0.204 RESID 232 (L): HA 4.089 4.089 4.185 -0.096 RESID 232 (L): CA 57.295 57.295 57.373 -0.078 RESID 232 (L): CB 42.318 42.318 42.581 -0.263 RESID 232 (L): H 7.876 7.876 7.725 0.151 RESID 233 (I): N 118.927 118.927 117.849 1.078 RESID 233 (I): HA 3.777 3.777 3.809 -0.032 RESID 233 (I): CA 63.255 63.255 63.023 0.232 RESID 233 (I): CB 38.340 38.340 38.242 0.098 RESID 233 (I): H 7.891 7.891 7.485 0.406 RESID 234 (K): N 120.681 120.681 117.780 2.901 RESID 234 (K): HA 3.864 3.864 3.059 0.805 RESID 234 (K): CA 57.053 57.053 58.630 -1.577 RESID 234 (K): CB 31.715 31.715 30.843 0.872 RESID 234 (K): H 7.856 7.856 8.156 -0.300 RESID 235 (Q): N 117.217 117.217 114.980 2.237 RESID 235 (Q): HA 4.134 4.134 4.394 -0.260 RESID 235 (Q): CA 56.436 56.436 55.446 0.990 RESID 235 (Q): CB 29.204 29.204 30.853 -1.649 RESID 235 (Q): H 7.783 7.783 7.764 0.019 RESID 236 (H): N 116.811 116.811 120.868 -4.057 RESID 236 (H): HA 4.667 4.667 4.271 0.396 RESID 236 (H): CA 54.740 54.740 60.915 -6.175 RESID 236 (H): CB 28.918 28.918 30.573 -1.655 RESID 236 (H): H 8.036 8.036 8.156 -0.120 RESID 237 (T): N 114.129 114.129 108.684 5.445 RESID 237 (T): HA 4.285 4.285 4.530 -0.245 RESID 237 (T): CA 61.844 61.844 60.625 1.219 RESID 237 (T): CB 69.923 69.923 70.020 -0.097 RESID 237 (T): H 7.886 7.886 7.847 0.039 RESID 238 (A): N 127.265 127.265 126.693 0.572 RESID 238 (A): HA 4.549 4.549 4.719 -0.170 RESID 238 (A): CA 50.498 50.498 50.065 0.433 RESID 238 (A): CB 18.350 18.350 18.642 -0.291 RESID 238 (A): H 8.184 8.184 8.606 -0.422 RESID 239 (P): HA 4.416 4.416 4.461 -0.045 RESID 239 (P): CA 62.839 62.839 62.608 0.231 RESID 239 (P): CB 32.161 32.161 29.843 2.318 RESID 240 (V): N 119.468 119.468 116.983 2.485 RESID 240 (V): HA 4.080 4.080 3.772 0.308 RESID 240 (V): CA 61.947 61.947 63.416 -1.469 RESID 240 (V): CB 33.040 33.040 31.064 1.976 RESID 240 (V): H 8.119 8.119 8.025 0.094 RESID 241 (S): N 120.250 120.250 115.682 4.568 RESID 241 (S): HA 4.724 4.724 4.712 0.012 RESID 241 (S): CA 56.209 56.209 57.374 -1.165 RESID 241 (S): CB 63.263 63.263 63.423 -0.160 RESID 241 (S): H 8.326 8.326 8.349 -0.023 RESID 242 (P): HA 4.387 4.387 4.488 -0.101 RESID 242 (P): CA 63.127 63.127 63.503 -0.376 RESID 242 (P): CB 32.107 32.107 31.098 1.009 RESID 243 (H): N 117.518 117.518 116.248 1.270 RESID 243 (H): HA 4.689 4.689 4.141 0.548 RESID 243 (H): CA 54.072 54.072 56.879 -2.807 RESID 243 (H): CB 29.471 29.471 27.271 2.200 RESID 243 (H): H 8.297 8.297 8.957 -0.660 N HA C CA CB H RESID 177 (L): 4.797 0.226 ----- -0.767 -0.247 0.907 RESID 178 (R): 0.617 -0.258 ----- 1.734 -0.366 0.090 RESID 179 (Q): 0.527 -0.082 ----- 0.353 -0.503 -0.280 RESID 180 (R): 0.376 -0.310 ----- 0.458 -0.327 -0.139 RESID 181 (L): 3.084 -0.353 ----- 1.672 -2.561 0.299 RESID 182 (Q): 0.117 0.273 ----- -0.194 1.405 -0.603 RESID 183 (D): 2.029 0.226 ----- -2.295 -0.279 -0.442 RESID 184 (T): 2.976 -0.048 ----- -0.110 -0.183 0.197 RESID 185 (V): 0.097 -0.217 ----- 0.471 -0.725 0.400 RESID 186 (G): -5.715 ----- ----- -0.216 ----- 0.171 RESID 187 (L): -2.001 -0.673 ----- 0.958 -1.057 -0.281 RESID 188 (C): -6.863 -0.147 ----- -1.112 -0.075 -0.401 RESID 189 (F): 3.630 -0.074 ----- -1.600 6.035 0.163 RESID 190 (P): ----- 0.006 ----- 0.211 -0.051 ----- RESID 191 (M): -3.214 0.066 ----- -0.506 -0.313 -0.274 RESID 192 (R): 0.226 -0.097 ----- -1.401 0.259 -0.470 RESID 193 (T): 5.326 -0.195 ----- -1.281 0.454 0.091 RESID 194 (Y): -3.253 -0.225 ----- -0.589 -0.539 -0.477 RESID 195 (S): -1.501 -0.035 ----- -1.655 0.176 -0.070 RESID 196 (K): 3.947 -0.299 ----- 0.834 -0.631 -0.267 RESID 197 (Q): 2.239 -0.186 ----- 0.687 0.985 -0.177 RESID 198 (S): 0.334 0.132 ----- 0.551 -0.141 0.766 RESID 199 (K): 7.766 0.401 ----- -2.083 2.244 -0.307 RESID 200 (P): ----- -0.234 ----- 0.388 1.119 ----- RESID 201 (L): -2.907 -0.164 ----- -0.597 0.609 0.165 RESID 202 (F): -4.397 -0.163 ----- 0.411 -2.593 -0.321 RESID 203 (S): -3.221 -0.012 ----- -0.506 2.046 -0.041 RESID 204 (N): -4.678 -0.067 ----- -0.182 -0.311 0.334 RESID 205 (K): -0.198 -0.117 ----- 1.101 -0.202 -0.175 RESID 206 (R): -0.016 0.000 ----- -0.467 1.066 -0.415 RESID 207 (K): -1.718 -0.294 ----- 0.958 -0.638 0.239 RESID 208 (I): -0.982 -0.120 ----- -0.361 0.509 -0.151 RESID 209 (H): -2.385 0.105 ----- -1.137 -2.654 0.050 RESID 210 (L): 3.798 -0.004 ----- 0.072 0.063 0.621 RESID 211 (S): 1.534 -0.234 ----- 0.392 -1.149 0.217 RESID 212 (E): -0.457 -0.027 ----- 0.783 -0.722 0.706 RESID 213 (L): -1.090 0.218 ----- 1.460 0.611 -0.397 RESID 214 (M): 4.728 0.512 ----- -1.865 0.074 -0.679 RESID 215 (L): 2.392 0.230 ----- -2.902 1.326 -0.484 RESID 216 (E): 0.284 -0.040 ----- 0.774 2.878 -0.386 RESID 217 (K): -2.310 0.163 ----- -2.511 0.757 -0.109 RESID 218 (C): 4.021 -1.881 ----- -2.069 1.892 -0.167 RESID 219 (P): ----- 0.022 ----- 0.643 -0.216 ----- RESID 220 (F): -0.987 0.464 ----- -1.698 1.987 -1.129 RESID 221 (P): ----- -0.100 ----- 0.184 0.042 ----- RESID 222 (A): 3.053 -0.169 ----- 1.251 0.453 0.276 RESID 223 (G): 0.103 ----- ----- -0.334 ----- 0.514 RESID 224 (S): -0.144 -0.175 ----- 1.089 1.291 0.350 RESID 225 (D): -0.365 -0.047 ----- 0.061 -0.420 0.211 RESID 226 (L): -1.455 -0.155 ----- -0.428 -0.834 0.625 RESID 227 (A): 0.419 -0.123 ----- 0.116 0.793 0.048 RESID 228 (Q): -0.035 0.050 ----- -0.317 -0.279 0.215 RESID 229 (K): -0.642 -0.033 ----- -0.336 0.433 -0.347 RESID 230 (W): -1.659 -0.170 ----- -0.881 0.616 -0.375 RESID 231 (H): -0.217 0.035 ----- -0.203 -0.854 0.426 RESID 232 (L): 0.204 -0.096 ----- -0.078 -0.263 0.151 RESID 233 (I): 1.078 -0.032 ----- 0.232 0.098 0.406 RESID 234 (K): 2.901 0.805 ----- -1.577 0.872 -0.300 RESID 235 (Q): 2.237 -0.260 ----- 0.990 -1.649 0.019 RESID 236 (H): -4.057 0.396 ----- -6.175 -1.655 -0.120 RESID 237 (T): 5.445 -0.245 ----- 1.219 -0.097 0.039 RESID 238 (A): 0.572 -0.170 ----- 0.433 -0.291 -0.422 RESID 239 (P): ----- -0.045 ----- 0.231 2.318 ----- RESID 240 (V): 2.485 0.308 ----- -1.469 1.976 0.094 RESID 241 (S): 4.568 0.012 ----- -1.165 -0.160 -0.023 RESID 242 (P): ----- -0.101 ----- -0.376 1.009 ----- RESID 243 (H): 1.270 0.548 ----- -2.807 2.200 -0.660 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 61 Average Difference: -0.372 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 70 Average Difference: 0.043 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 68 Average Difference: 0.355 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 66 Average Difference: -0.248 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 61 Average Difference: 0.034 +/- 0.396 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 176 (S): HA 4.505 4.505 4.841 -0.336 RESID 176 (S): CA 57.901 57.901 57.586 0.315 RESID 176 (S): CB 63.955 63.955 64.786 -0.831 RESID 177 (L): N 124.292 124.292 121.433 2.859 RESID 177 (L): HA 4.291 4.291 4.646 -0.355 RESID 177 (L): CA 55.620 55.620 54.277 1.343 RESID 177 (L): CB 42.389 42.389 44.678 -2.289 RESID 177 (L): H 8.509 8.509 8.461 0.048 RESID 178 (R): N 120.240 120.240 120.560 -0.320 RESID 178 (R): HA 4.219 4.219 4.554 -0.335 RESID 178 (R): CA 56.755 56.755 55.253 1.502 RESID 178 (R): CB 30.701 30.701 30.516 0.185 RESID 178 (R): H 8.245 8.245 8.412 -0.167 RESID 179 (Q): N 120.577 120.577 120.291 0.286 RESID 179 (Q): HA 4.290 4.290 4.319 -0.029 RESID 179 (Q): CA 56.618 56.618 55.898 0.720 RESID 179 (Q): CB 29.428 29.428 29.658 -0.230 RESID 179 (Q): H 8.194 8.194 7.897 0.297 RESID 180 (R): N 121.596 121.596 121.785 -0.189 RESID 180 (R): HA 4.242 4.242 4.547 -0.305 RESID 180 (R): CA 56.372 56.372 55.720 0.652 RESID 180 (R): CB 30.830 30.830 31.871 -1.041 RESID 180 (R): H 8.347 8.347 8.535 -0.188 RESID 181 (L): N 122.669 122.669 121.671 0.998 RESID 181 (L): HA 4.246 4.246 5.117 -0.871 RESID 181 (L): CA 55.758 55.758 54.623 1.135 RESID 181 (L): CB 42.261 42.261 44.471 -2.210 RESID 181 (L): H 8.272 8.272 8.422 -0.150 RESID 182 (Q): N 119.205 119.205 117.799 1.406 RESID 182 (Q): HA 4.242 4.242 4.383 -0.141 RESID 182 (Q): CA 56.452 56.452 55.551 0.901 RESID 182 (Q): CB 29.838 29.838 29.653 0.185 RESID 182 (Q): H 8.279 8.279 8.585 -0.306 RESID 183 (D): N 120.061 120.061 122.606 -2.545 RESID 183 (D): HA 4.621 4.621 4.570 0.051 RESID 183 (D): CA 54.458 54.458 55.564 -1.106 RESID 183 (D): CB 40.744 40.744 40.910 -0.166 RESID 183 (D): H 8.182 8.182 8.569 -0.387 RESID 184 (T): N 112.892 112.892 112.877 0.015 RESID 184 (T): HA 4.288 4.288 4.420 -0.132 RESID 184 (T): CA 61.912 61.912 60.939 0.973 RESID 184 (T): CB 69.739 69.739 69.014 0.724 RESID 184 (T): H 7.980 7.980 7.629 0.351 RESID 185 (V): N 121.435 121.435 120.712 0.723 RESID 185 (V): HA 4.041 4.041 4.002 0.039 RESID 185 (V): CA 62.890 62.890 63.697 -0.807 RESID 185 (V): CB 32.642 32.642 32.093 0.549 RESID 185 (V): H 7.980 7.980 7.584 0.396 RESID 186 (G): N 110.923 110.923 106.162 4.761 RESID 186 (G): CA 45.424 45.424 44.876 0.548 RESID 186 (G): H 8.326 8.326 7.479 0.847 RESID 187 (L): N 120.586 120.586 119.995 0.591 RESID 187 (L): HA 4.261 4.261 4.524 -0.263 RESID 187 (L): CA 55.351 55.351 54.328 1.023 RESID 187 (L): CB 42.624 42.624 42.420 0.204 RESID 187 (L): H 7.899 7.899 8.174 -0.275 RESID 188 (C): N 118.574 118.574 117.799 0.775 RESID 188 (C): HA 4.374 4.374 3.947 0.427 RESID 188 (C): CA 57.984 57.984 59.190 -1.206 RESID 188 (C): CB 28.232 28.232 27.890 0.342 RESID 188 (C): H 8.089 8.089 7.587 0.502 RESID 189 (F): N 122.189 122.189 120.627 1.562 RESID 189 (F): HA 4.241 4.241 4.758 -0.517 RESID 189 (F): CA 55.932 55.932 55.851 0.081 RESID 189 (F): CB 43.424 43.424 40.997 2.427 RESID 189 (F): H 8.158 8.158 8.345 -0.187 RESID 190 (P): HA 4.386 4.386 4.640 -0.254 RESID 190 (P): CA 63.412 63.412 63.072 0.340 RESID 190 (P): CB 32.117 32.117 31.805 0.312 RESID 191 (M): N 119.453 119.453 124.800 -5.347 RESID 191 (M): HA 4.406 4.406 4.533 -0.127 RESID 191 (M): CA 55.650 55.650 54.563 1.087 RESID 191 (M): CB 32.680 32.680 32.699 -0.019 RESID 191 (M): H 8.289 8.289 8.119 0.170 RESID 192 (R): N 121.389 121.389 121.560 -0.171 RESID 192 (R): HA 4.261 4.261 4.215 0.046 RESID 192 (R): CA 56.353 56.353 56.575 -0.222 RESID 192 (R): CB 30.961 30.961 28.944 2.017 RESID 192 (R): H 8.240 8.240 8.698 -0.459 RESID 193 (T): N 114.176 114.176 112.475 1.701 RESID 193 (T): HA 4.256 4.256 4.024 0.232 RESID 193 (T): CA 61.472 61.472 62.605 -1.133 RESID 193 (T): CB 69.863 69.863 68.863 1.000 RESID 193 (T): H 7.986 7.986 8.462 -0.476 RESID 194 (Y): N 121.471 121.471 120.200 1.271 RESID 194 (Y): HA 4.571 4.571 4.831 -0.260 RESID 194 (Y): CA 57.694 57.694 57.635 0.059 RESID 194 (Y): CB 39.137 39.137 38.434 0.703 RESID 194 (Y): H 8.156 8.156 8.010 0.146 RESID 195 (S): N 116.763 116.763 114.395 2.368 RESID 195 (S): HA 4.370 4.370 4.439 -0.069 RESID 195 (S): CA 58.098 58.098 57.558 0.540 RESID 195 (S): CB 63.873 63.873 64.189 -0.315 RESID 195 (S): H 8.122 8.122 7.576 0.546 RESID 196 (K): N 122.606 122.606 122.090 0.516 RESID 196 (K): HA 4.240 4.240 4.394 -0.154 RESID 196 (K): CA 56.804 56.804 56.433 0.371 RESID 196 (K): CB 33.055 33.055 32.408 0.647 RESID 196 (K): H 8.271 8.271 8.021 0.250 RESID 197 (Q): N 120.211 120.211 120.646 -0.435 RESID 197 (Q): HA 4.315 4.315 4.124 0.191 RESID 197 (Q): CA 55.905 55.905 56.108 -0.202 RESID 197 (Q): CB 29.625 29.625 27.586 2.039 RESID 197 (Q): H 8.242 8.242 8.508 -0.266 RESID 198 (S): N 116.874 116.874 118.535 -1.661 RESID 198 (S): HA 4.378 4.378 4.465 -0.087 RESID 198 (S): CA 58.228 58.228 57.861 0.367 RESID 198 (S): CB 63.859 63.859 62.666 1.193 RESID 198 (S): H 8.231 8.231 8.535 -0.304 RESID 199 (K): N 123.213 123.213 120.690 2.523 RESID 199 (K): HA 4.555 4.555 4.143 0.412 RESID 199 (K): CA 54.311 54.311 56.530 -2.219 RESID 199 (K): CB 32.707 32.707 30.118 2.589 RESID 199 (K): H 8.165 8.165 8.157 0.008 RESID 200 (P): HA 4.302 4.302 4.472 -0.170 RESID 200 (P): CA 62.922 62.922 62.713 0.209 RESID 200 (P): CB 32.036 32.036 32.448 -0.412 RESID 201 (L): N 121.543 121.543 116.797 4.746 RESID 201 (L): HA 4.194 4.194 4.674 -0.480 RESID 201 (L): CA 55.166 55.166 54.822 0.344 RESID 201 (L): CB 42.593 42.593 43.421 -0.828 RESID 201 (L): H 8.155 8.155 8.147 0.008 RESID 202 (F): N 119.250 119.250 124.343 -5.093 RESID 202 (F): HA 4.618 4.618 4.730 -0.112 RESID 202 (F): CA 57.263 57.263 58.259 -0.996 RESID 202 (F): CB 39.654 39.654 40.655 -1.001 RESID 202 (F): H 8.067 8.067 8.423 -0.356 RESID 203 (S): N 116.041 116.041 123.643 -7.602 RESID 203 (S): HA 4.373 4.373 4.597 -0.224 RESID 203 (S): CA 58.103 58.103 58.305 -0.202 RESID 203 (S): CB 63.765 63.765 63.593 0.172 RESID 203 (S): H 8.124 8.124 8.101 0.023 RESID 204 (N): N 120.480 120.480 120.375 0.105 RESID 204 (N): HA 4.628 4.628 4.614 0.014 RESID 204 (N): CA 53.271 53.271 53.263 0.008 RESID 204 (N): CB 38.788 38.788 38.921 -0.133 RESID 204 (N): H 8.367 8.367 8.401 -0.034 RESID 205 (K): N 120.331 120.331 119.081 1.250 RESID 205 (K): HA 4.222 4.222 4.074 0.148 RESID 205 (K): CA 56.682 56.682 57.060 -0.379 RESID 205 (K): CB 32.864 32.864 32.418 0.446 RESID 205 (K): H 8.124 8.124 7.776 0.348 RESID 206 (R): N 120.922 120.922 120.296 0.626 RESID 206 (R): HA 4.214 4.214 4.441 -0.227 RESID 206 (R): CA 56.345 56.345 55.923 0.422 RESID 206 (R): CB 30.697 30.697 31.524 -0.827 RESID 206 (R): H 8.045 8.045 8.190 -0.145 RESID 207 (K): N 122.214 122.214 119.038 3.176 RESID 207 (K): HA 4.235 4.235 4.051 0.184 RESID 207 (K): CA 56.151 56.151 57.416 -1.265 RESID 207 (K): CB 33.174 33.174 31.689 1.485 RESID 207 (K): H 8.190 8.190 8.225 -0.035 RESID 208 (I): N 121.192 121.192 117.836 3.356 RESID 208 (I): HA 4.043 4.043 4.325 -0.282 RESID 208 (I): CA 61.215 61.215 59.977 1.238 RESID 208 (I): CB 38.635 38.635 40.331 -1.696 RESID 208 (I): H 8.108 8.108 7.505 0.603 RESID 209 (H): N 123.241 123.241 122.927 0.314 RESID 209 (H): HA 4.758 4.758 4.617 0.141 RESID 209 (H): CA 55.061 55.061 56.866 -1.805 RESID 209 (H): CB 29.235 29.235 30.980 -1.745 RESID 209 (H): H 8.777 8.777 8.663 0.114 RESID 210 (L): N 124.314 124.314 122.396 1.918 RESID 210 (L): HA 4.173 4.173 4.167 0.006 RESID 210 (L): CA 57.105 57.105 57.425 -0.320 RESID 210 (L): CB 41.970 41.970 41.796 0.174 RESID 210 (L): H 8.632 8.632 8.663 -0.031 RESID 211 (S): N 113.580 113.580 110.800 2.780 RESID 211 (S): HA 4.218 4.218 4.450 -0.232 RESID 211 (S): CA 59.648 59.648 57.496 2.152 RESID 211 (S): CB 62.789 62.789 63.160 -0.371 RESID 211 (S): H 8.449 8.449 8.050 0.399 RESID 212 (E): N 120.551 120.551 121.594 -1.043 RESID 212 (E): HA 4.209 4.209 4.044 0.165 RESID 212 (E): CA 57.535 57.535 57.536 -0.001 RESID 212 (E): CB 29.760 29.760 29.377 0.383 RESID 212 (E): H 7.916 7.916 7.793 0.123 RESID 213 (L): N 120.474 120.474 125.543 -5.069 RESID 213 (L): HA 4.188 4.188 4.556 -0.368 RESID 213 (L): CA 56.455 56.455 54.056 2.399 RESID 213 (L): CB 42.284 42.284 42.942 -0.658 RESID 213 (L): H 7.918 7.918 8.441 -0.523 RESID 214 (M): N 116.728 116.728 121.678 -4.950 RESID 214 (M): HA 4.373 4.373 4.819 -0.446 RESID 214 (M): CA 55.583 55.583 55.123 0.460 RESID 214 (M): CB 32.313 32.313 35.420 -3.107 RESID 214 (M): H 7.804 7.804 8.476 -0.672 RESID 215 (L): N 120.281 120.281 118.956 1.325 RESID 215 (L): HA 4.305 4.305 4.668 -0.363 RESID 215 (L): CA 55.333 55.333 55.720 -0.387 RESID 215 (L): CB 42.834 42.834 42.330 0.504 RESID 215 (L): H 7.506 7.506 8.359 -0.853 RESID 216 (E): N 118.711 118.711 120.772 -2.061 RESID 216 (E): HA 4.291 4.291 4.087 0.204 RESID 216 (E): CA 56.896 56.896 57.078 -0.182 RESID 216 (E): CB 29.952 29.952 29.127 0.825 RESID 216 (E): H 8.204 8.204 8.432 -0.228 RESID 217 (K): N 119.136 119.136 118.088 1.048 RESID 217 (K): HA 4.334 4.334 4.419 -0.085 RESID 217 (K): CA 54.685 54.685 55.282 -0.597 RESID 217 (K): CB 33.689 33.689 33.950 -0.261 RESID 217 (K): H 7.816 7.816 7.794 0.022 RESID 218 (C): N 124.106 124.106 121.465 2.641 RESID 218 (C): HA 2.313 2.313 4.463 -2.150 RESID 218 (C): CA 55.720 55.720 57.433 -1.713 RESID 218 (C): CB 27.989 27.989 26.450 1.539 RESID 218 (C): H 8.269 8.269 8.321 -0.052 RESID 219 (P): HA 4.191 4.191 3.436 0.755 RESID 219 (P): CA 62.954 62.954 62.204 0.750 RESID 219 (P): CB 31.379 31.379 31.161 0.218 RESID 220 (F): N 119.568 119.568 117.101 2.467 RESID 220 (F): HA 4.930 4.930 4.722 0.208 RESID 220 (F): CA 54.738 54.738 55.496 -0.758 RESID 220 (F): CB 39.808 39.808 38.939 0.869 RESID 220 (F): H 6.963 6.963 7.810 -0.847 RESID 221 (P): HA 4.290 4.290 4.378 -0.088 RESID 221 (P): CA 62.727 62.727 62.384 0.343 RESID 221 (P): CB 32.251 32.251 32.054 0.197 RESID 222 (A): N 127.256 127.256 123.750 3.506 RESID 222 (A): HA 4.047 4.047 4.187 -0.140 RESID 222 (A): CA 53.784 53.784 53.164 0.620 RESID 222 (A): CB 18.266 18.266 18.899 -0.633 RESID 222 (A): H 8.718 8.718 8.351 0.367 RESID 223 (G): N 109.449 109.449 111.776 -2.327 RESID 223 (G): CA 45.368 45.368 45.064 0.304 RESID 223 (G): H 8.825 8.825 8.662 0.163 RESID 224 (S): N 114.200 114.200 114.912 -0.712 RESID 224 (S): HA 4.444 4.444 4.718 -0.274 RESID 224 (S): CA 58.172 58.172 57.477 0.695 RESID 224 (S): CB 65.665 65.665 65.426 0.239 RESID 224 (S): H 7.865 7.865 7.662 0.203 RESID 225 (D): N 122.800 122.800 123.023 -0.223 RESID 225 (D): HA 4.349 4.349 4.564 -0.215 RESID 225 (D): CA 57.200 57.200 55.718 1.482 RESID 225 (D): CB 40.259 40.259 40.868 -0.610 RESID 225 (D): H 8.904 8.904 8.558 0.346 RESID 226 (L): N 117.962 117.962 119.571 -1.609 RESID 226 (L): HA 3.751 3.751 3.864 -0.113 RESID 226 (L): CA 57.402 57.402 57.062 0.341 RESID 226 (L): CB 40.438 40.438 41.096 -0.659 RESID 226 (L): H 8.011 8.011 7.858 0.153 RESID 227 (A): N 120.417 120.417 120.108 0.309 RESID 227 (A): HA 4.056 4.056 4.220 -0.164 RESID 227 (A): CA 55.382 55.382 55.032 0.349 RESID 227 (A): CB 19.009 19.009 18.539 0.470 RESID 227 (A): H 7.669 7.669 7.788 -0.119 RESID 228 (Q): N 118.234 118.234 118.056 0.178 RESID 228 (Q): HA 4.228 4.228 4.064 0.164 RESID 228 (Q): CA 58.890 58.890 58.907 -0.017 RESID 228 (Q): CB 28.414 28.414 28.278 0.136 RESID 228 (Q): H 7.995 7.995 7.893 0.102 RESID 229 (K): N 118.957 118.957 119.613 -0.656 RESID 229 (K): HA 4.017 4.017 4.098 -0.081 RESID 229 (K): CA 58.993 58.993 59.239 -0.246 RESID 229 (K): CB 32.762 32.762 32.055 0.707 RESID 229 (K): H 7.961 7.961 8.553 -0.592 RESID 230 (W): N 120.011 120.011 121.035 -1.024 RESID 230 (W): HA 4.077 4.077 4.261 -0.184 RESID 230 (W): CA 61.572 61.572 62.562 -0.990 RESID 230 (W): CB 30.023 30.023 29.307 0.716 RESID 230 (W): H 8.362 8.362 8.267 0.095 RESID 231 (H): N 114.262 114.262 117.825 -3.563 RESID 231 (H): HA 4.206 4.206 4.216 -0.010 RESID 231 (H): CA 59.038 59.038 58.727 0.311 RESID 231 (H): CB 28.578 28.578 30.491 -1.913 RESID 231 (H): H 8.338 8.338 7.656 0.682 RESID 232 (L): N 119.648 119.648 119.079 0.569 RESID 232 (L): HA 4.089 4.089 4.001 0.088 RESID 232 (L): CA 57.295 57.295 57.074 0.221 RESID 232 (L): CB 42.318 42.318 42.626 -0.308 RESID 232 (L): H 7.876 7.876 7.943 -0.067 RESID 233 (I): N 118.927 118.927 116.520 2.407 RESID 233 (I): HA 3.777 3.777 3.925 -0.148 RESID 233 (I): CA 63.255 63.255 63.086 0.169 RESID 233 (I): CB 38.340 38.340 38.815 -0.475 RESID 233 (I): H 7.891 7.891 7.970 -0.079 RESID 234 (K): N 120.681 120.681 118.437 2.244 RESID 234 (K): HA 3.864 3.864 3.588 0.276 RESID 234 (K): CA 57.053 57.053 56.646 0.407 RESID 234 (K): CB 31.715 31.715 29.333 2.382 RESID 234 (K): H 7.856 7.856 7.707 0.149 RESID 235 (Q): N 117.217 117.217 120.044 -2.827 RESID 235 (Q): HA 4.134 4.134 3.950 0.184 RESID 235 (Q): CA 56.436 56.436 57.181 -0.745 RESID 235 (Q): CB 29.204 29.204 28.806 0.398 RESID 235 (Q): H 7.783 7.783 8.155 -0.372 RESID 236 (H): N 116.811 116.811 121.215 -4.404 RESID 236 (H): HA 4.667 4.667 4.238 0.429 RESID 236 (H): CA 54.740 54.740 57.277 -2.537 RESID 236 (H): CB 28.918 28.918 29.866 -0.948 RESID 236 (H): H 8.036 8.036 8.703 -0.667 RESID 237 (T): N 114.129 114.129 114.760 -0.631 RESID 237 (T): HA 4.285 4.285 4.474 -0.189 RESID 237 (T): CA 61.844 61.844 61.886 -0.042 RESID 237 (T): CB 69.923 69.923 70.103 -0.180 RESID 237 (T): H 7.886 7.886 8.069 -0.183 RESID 238 (A): N 127.265 127.265 126.525 0.740 RESID 238 (A): HA 4.549 4.549 4.213 0.336 RESID 238 (A): CA 50.498 50.498 52.035 -1.537 RESID 238 (A): CB 18.350 18.350 17.600 0.750 RESID 238 (A): H 8.184 8.184 8.242 -0.058 RESID 239 (P): HA 4.416 4.416 4.569 -0.153 RESID 239 (P): CA 62.839 62.839 62.410 0.429 RESID 239 (P): CB 32.161 32.161 32.216 -0.055 RESID 240 (V): N 119.468 119.468 118.660 0.808 RESID 240 (V): HA 4.080 4.080 4.458 -0.378 RESID 240 (V): CA 61.947 61.947 61.033 0.914 RESID 240 (V): CB 33.040 33.040 33.444 -0.404 RESID 240 (V): H 8.119 8.119 8.531 -0.412 RESID 241 (S): N 120.250 120.250 116.531 3.719 RESID 241 (S): HA 4.724 4.724 4.793 -0.069 RESID 241 (S): CA 56.209 56.209 56.115 0.094 RESID 241 (S): CB 63.263 63.263 63.309 -0.045 RESID 241 (S): H 8.326 8.326 8.296 0.030 RESID 242 (P): HA 4.387 4.387 4.252 0.135 RESID 242 (P): CA 63.127 63.127 63.405 -0.278 RESID 242 (P): CB 32.107 32.107 31.541 0.566 RESID 243 (H): N 117.518 117.518 116.041 1.477 RESID 243 (H): HA 4.689 4.689 4.285 0.404 RESID 243 (H): CA 54.072 54.072 56.275 -2.203 RESID 243 (H): CB 29.471 29.471 28.770 0.701 RESID 243 (H): H 8.297 8.297 8.952 -0.655 N HA C CA CB H RESID 177 (L): 2.859 -0.355 ----- 1.343 -2.289 0.048 RESID 178 (R): -0.320 -0.335 ----- 1.502 0.185 -0.167 RESID 179 (Q): 0.286 -0.029 ----- 0.720 -0.230 0.297 RESID 180 (R): -0.189 -0.305 ----- 0.652 -1.041 -0.188 RESID 181 (L): 0.998 -0.871 ----- 1.135 -2.210 -0.150 RESID 182 (Q): 1.406 -0.141 ----- 0.901 0.185 -0.306 RESID 183 (D): -2.545 0.051 ----- -1.106 -0.166 -0.387 RESID 184 (T): 0.015 -0.132 ----- 0.973 0.724 0.351 RESID 185 (V): 0.723 0.039 ----- -0.807 0.549 0.396 RESID 186 (G): 4.761 ----- ----- 0.548 ----- 0.847 RESID 187 (L): 0.591 -0.263 ----- 1.023 0.204 -0.275 RESID 188 (C): 0.775 0.427 ----- -1.206 0.342 0.502 RESID 189 (F): 1.562 -0.517 ----- 0.081 2.427 -0.187 RESID 190 (P): ----- -0.254 ----- 0.340 0.312 ----- RESID 191 (M): -5.347 -0.127 ----- 1.087 -0.019 0.170 RESID 192 (R): -0.171 0.046 ----- -0.222 2.017 -0.459 RESID 193 (T): 1.701 0.232 ----- -1.133 1.000 -0.476 RESID 194 (Y): 1.271 -0.260 ----- 0.059 0.703 0.146 RESID 195 (S): 2.368 -0.069 ----- 0.540 -0.315 0.546 RESID 196 (K): 0.516 -0.154 ----- 0.371 0.647 0.250 RESID 197 (Q): -0.435 0.191 ----- -0.202 2.039 -0.266 RESID 198 (S): -1.661 -0.087 ----- 0.367 1.193 -0.304 RESID 199 (K): 2.523 0.412 ----- -2.219 2.589 0.008 RESID 200 (P): ----- -0.170 ----- 0.209 -0.412 ----- RESID 201 (L): 4.746 -0.480 ----- 0.344 -0.828 0.008 RESID 202 (F): -5.093 -0.112 ----- -0.996 -1.001 -0.356 RESID 203 (S): -7.602 -0.224 ----- -0.202 0.172 0.023 RESID 204 (N): 0.105 0.014 ----- 0.008 -0.133 -0.034 RESID 205 (K): 1.250 0.148 ----- -0.379 0.446 0.348 RESID 206 (R): 0.626 -0.227 ----- 0.422 -0.827 -0.145 RESID 207 (K): 3.176 0.184 ----- -1.265 1.485 -0.035 RESID 208 (I): 3.356 -0.282 ----- 1.238 -1.696 0.603 RESID 209 (H): 0.314 0.141 ----- -1.805 -1.745 0.114 RESID 210 (L): 1.918 0.006 ----- -0.320 0.174 -0.031 RESID 211 (S): 2.780 -0.232 ----- 2.152 -0.371 0.399 RESID 212 (E): -1.043 0.165 ----- -0.001 0.383 0.123 RESID 213 (L): -5.069 -0.368 ----- 2.399 -0.658 -0.523 RESID 214 (M): -4.950 -0.446 ----- 0.460 -3.107 -0.672 RESID 215 (L): 1.325 -0.363 ----- -0.387 0.504 -0.853 RESID 216 (E): -2.061 0.204 ----- -0.182 0.825 -0.228 RESID 217 (K): 1.048 -0.085 ----- -0.597 -0.261 0.022 RESID 218 (C): 2.641 -2.150 ----- -1.713 1.539 -0.052 RESID 219 (P): ----- 0.755 ----- 0.750 0.218 ----- RESID 220 (F): 2.467 0.208 ----- -0.758 0.869 -0.847 RESID 221 (P): ----- -0.088 ----- 0.343 0.197 ----- RESID 222 (A): 3.506 -0.140 ----- 0.620 -0.633 0.367 RESID 223 (G): -2.327 ----- ----- 0.304 ----- 0.163 RESID 224 (S): -0.712 -0.274 ----- 0.695 0.239 0.203 RESID 225 (D): -0.223 -0.215 ----- 1.482 -0.610 0.346 RESID 226 (L): -1.609 -0.113 ----- 0.341 -0.659 0.153 RESID 227 (A): 0.309 -0.164 ----- 0.349 0.470 -0.119 RESID 228 (Q): 0.178 0.164 ----- -0.017 0.136 0.102 RESID 229 (K): -0.656 -0.081 ----- -0.246 0.707 -0.592 RESID 230 (W): -1.024 -0.184 ----- -0.990 0.716 0.095 RESID 231 (H): -3.563 -0.010 ----- 0.311 -1.913 0.682 RESID 232 (L): 0.569 0.088 ----- 0.221 -0.308 -0.067 RESID 233 (I): 2.407 -0.148 ----- 0.169 -0.475 -0.079 RESID 234 (K): 2.244 0.276 ----- 0.407 2.382 0.149 RESID 235 (Q): -2.827 0.184 ----- -0.745 0.398 -0.372 RESID 236 (H): -4.404 0.429 ----- -2.537 -0.948 -0.667 RESID 237 (T): -0.631 -0.189 ----- -0.042 -0.180 -0.183 RESID 238 (A): 0.740 0.336 ----- -1.537 0.750 -0.058 RESID 239 (P): ----- -0.153 ----- 0.429 -0.055 ----- RESID 240 (V): 0.808 -0.378 ----- 0.914 -0.404 -0.412 RESID 241 (S): 3.719 -0.069 ----- 0.094 -0.045 0.030 RESID 242 (P): ----- 0.135 ----- -0.278 0.566 ----- RESID 243 (H): 1.477 0.404 ----- -2.203 0.701 -0.655 DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 61 Average Difference: -0.157 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 70 Average Difference: 0.092 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 68 Average Difference: -0.037 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 66 Average Difference: -0.070 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 61 Average Difference: 0.043 +/- 0.369 ppm