For BMRB entry 18186: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 123.718 -0.517 RESID 174 (E): HA 4.422 4.422 4.740 -0.318 RESID 174 (E): C 176.498 176.498 175.361 1.137 RESID 174 (E): CA 55.987 55.987 55.858 0.129 RESID 174 (E): CB 30.674 30.674 29.072 1.602 RESID 174 (E): H 8.463 8.463 8.690 -0.227 RESID 175 (L): N 125.204 125.204 124.160 1.044 RESID 175 (L): HA 4.464 4.464 4.754 -0.290 RESID 175 (L): C 176.514 176.514 176.208 0.306 RESID 175 (L): CA 55.039 55.039 54.695 0.344 RESID 175 (L): CB 42.868 42.868 44.315 -1.446 RESID 175 (L): H 8.479 8.479 7.932 0.547 RESID 176 (T): N 117.260 117.260 117.766 -0.506 RESID 176 (T): HA 4.430 4.430 4.578 -0.148 RESID 176 (T): C 173.007 173.007 173.223 -0.216 RESID 176 (T): CA 61.148 61.148 62.032 -0.884 RESID 176 (T): CB 70.400 70.400 69.585 0.814 RESID 176 (T): H 8.363 8.363 8.310 0.053 RESID 177 (V): N 124.841 124.841 125.433 -0.592 RESID 177 (V): HA 3.604 3.604 4.009 -0.405 RESID 177 (V): CA 59.318 59.318 58.116 1.202 RESID 177 (V): CB 33.054 33.054 32.423 0.631 RESID 177 (V): H 7.950 7.950 8.144 -0.194 RESID 178 (P): HA 4.797 4.797 4.478 0.319 RESID 178 (P): C 175.813 175.813 176.586 -0.773 RESID 178 (P): CA 60.737 60.737 62.632 -1.895 RESID 178 (P): CB 28.074 28.074 30.317 -2.243 RESID 179 (W): N 125.415 125.415 124.773 0.642 RESID 179 (W): HA 4.179 4.179 4.233 -0.054 RESID 179 (W): C 177.545 177.545 177.678 -0.133 RESID 179 (W): CA 60.702 60.702 60.053 0.649 RESID 179 (W): CB 30.098 30.098 29.253 0.845 RESID 179 (W): H 7.898 7.898 7.875 0.023 RESID 180 (D): N 117.166 117.166 120.485 -3.319 RESID 180 (D): HA 4.480 4.480 4.362 0.118 RESID 180 (D): C 179.109 179.109 177.443 1.666 RESID 180 (D): CA 57.553 57.553 57.991 -0.438 RESID 180 (D): CB 39.449 39.449 40.130 -0.681 RESID 180 (D): H 8.740 8.740 8.644 0.096 RESID 181 (D): N 121.203 121.203 119.967 1.236 RESID 181 (D): HA 4.493 4.493 4.420 0.073 RESID 181 (D): C 179.288 179.288 178.629 0.659 RESID 181 (D): CA 57.069 57.069 57.353 -0.284 RESID 181 (D): CB 40.808 40.808 40.623 0.185 RESID 181 (D): H 7.713 7.713 8.475 -0.762 RESID 182 (I): N 122.718 122.718 120.217 2.501 RESID 182 (I): HA 3.479 3.479 3.647 -0.168 RESID 182 (I): C 176.679 176.679 177.486 -0.807 RESID 182 (I): CA 65.867 65.867 65.359 0.508 RESID 182 (I): CB 37.745 37.745 37.926 -0.181 RESID 182 (I): H 7.979 7.979 8.251 -0.272 RESID 183 (E): N 122.734 122.734 120.681 2.053 RESID 183 (E): HA 3.856 3.856 4.004 -0.148 RESID 183 (E): C 178.061 178.061 178.900 -0.839 RESID 183 (E): CA 61.190 61.190 59.756 1.434 RESID 183 (E): CB 29.306 29.306 29.638 -0.332 RESID 183 (E): H 8.938 8.938 8.196 0.742 RESID 184 (A): N 119.761 119.761 122.043 -2.282 RESID 184 (A): HA 4.022 4.022 4.058 -0.036 RESID 184 (A): C 180.257 180.257 179.218 1.039 RESID 184 (A): CA 55.378 55.378 55.224 0.154 RESID 184 (A): CB 18.118 18.118 18.445 -0.327 RESID 184 (A): H 7.675 7.675 7.897 -0.222 RESID 185 (L): N 120.850 120.850 120.663 0.187 RESID 185 (L): HA 4.168 4.168 4.172 -0.004 RESID 185 (L): C 179.866 179.866 178.754 1.112 RESID 185 (L): CA 58.236 58.236 57.957 0.279 RESID 185 (L): CB 41.824 41.824 42.074 -0.250 RESID 185 (L): H 7.563 7.563 7.796 -0.233 RESID 186 (L): N 120.391 120.391 118.822 1.569 RESID 186 (L): HA 3.677 3.677 4.167 -0.490 RESID 186 (L): C 178.449 178.449 179.422 -0.973 RESID 186 (L): CA 57.844 57.844 57.464 0.380 RESID 186 (L): CB 41.641 41.641 40.587 1.054 RESID 186 (L): H 8.633 8.633 8.624 0.009 RESID 187 (K): N 119.670 119.670 120.697 -1.027 RESID 187 (K): HA 3.778 3.778 3.986 -0.208 RESID 187 (K): C 178.295 178.295 178.340 -0.045 RESID 187 (K): CA 60.595 60.595 60.172 0.423 RESID 187 (K): CB 32.354 32.354 32.440 -0.086 RESID 187 (K): H 8.641 8.641 8.232 0.409 RESID 188 (N): N 115.677 115.677 117.025 -1.348 RESID 188 (N): HA 4.529 4.529 4.489 0.040 RESID 188 (N): C 177.759 177.759 178.573 -0.814 RESID 188 (N): CA 55.888 55.888 56.076 -0.188 RESID 188 (N): CB 38.679 38.679 38.538 0.141 RESID 188 (N): H 7.411 7.411 8.162 -0.751 RESID 189 (N): N 119.819 119.819 117.821 1.998 RESID 189 (N): HA 4.279 4.279 4.456 -0.177 RESID 189 (N): C 176.175 176.175 175.776 0.399 RESID 189 (N): CA 56.664 56.664 55.681 0.984 RESID 189 (N): CB 39.680 39.680 38.557 1.123 RESID 189 (N): H 8.367 8.367 8.284 0.083 RESID 190 (F): N 115.910 115.910 117.052 -1.142 RESID 190 (F): HA 4.960 4.960 4.798 0.162 RESID 190 (F): C 175.606 175.606 175.003 0.603 RESID 190 (F): CA 55.918 55.918 56.270 -0.352 RESID 190 (F): CB 37.143 37.143 38.327 -1.184 RESID 190 (F): H 8.424 8.424 7.895 0.529 RESID 191 (E): N 119.788 119.788 122.394 -2.606 RESID 191 (E): HA 4.003 4.003 3.950 0.053 RESID 191 (E): C 176.533 176.533 176.005 0.528 RESID 191 (E): CA 57.986 57.986 58.235 -0.249 RESID 191 (E): CB 27.992 27.992 27.422 0.570 RESID 191 (E): H 7.813 7.813 7.974 -0.161 RESID 192 (N): N 111.889 111.889 117.443 -5.554 RESID 192 (N): HA 4.257 4.257 4.726 -0.469 RESID 192 (N): C 174.399 174.399 174.042 0.357 RESID 192 (N): CA 54.532 54.532 54.123 0.409 RESID 192 (N): CB 37.989 37.989 40.026 -2.037 RESID 192 (N): H 9.162 9.162 8.781 0.381 RESID 193 (D): N 118.609 118.609 124.059 -5.450 RESID 193 (D): HA 4.773 4.773 4.965 -0.192 RESID 193 (D): C 175.994 175.994 176.173 -0.179 RESID 193 (D): CA 53.393 53.393 53.544 -0.151 RESID 193 (D): CB 40.525 40.525 40.630 -0.105 RESID 193 (D): H 7.571 7.571 8.303 -0.732 RESID 194 (Q): N 124.969 124.969 122.075 2.894 RESID 194 (Q): HA 3.947 3.947 4.018 -0.071 RESID 194 (Q): C 178.265 178.265 177.616 0.649 RESID 194 (Q): CA 58.622 58.622 58.727 -0.105 RESID 194 (Q): CB 28.410 28.410 28.416 -0.006 RESID 194 (Q): H 8.483 8.483 8.060 0.423 RESID 195 (A): N 122.283 122.283 120.770 1.513 RESID 195 (A): HA 4.118 4.118 3.916 0.202 RESID 195 (A): C 180.158 180.158 178.599 1.559 RESID 195 (A): CA 55.047 55.047 54.776 0.271 RESID 195 (A): CB 17.990 17.990 17.956 0.034 RESID 195 (A): H 8.259 8.259 8.649 -0.390 RESID 196 (A): N 122.453 122.453 121.010 1.443 RESID 196 (A): HA 3.885 3.885 3.921 -0.036 RESID 196 (A): C 179.094 179.094 179.213 -0.119 RESID 196 (A): CA 54.761 54.761 54.246 0.515 RESID 196 (A): CB 18.090 18.090 17.761 0.329 RESID 196 (A): H 7.576 7.576 7.359 0.217 RESID 197 (V): N 115.834 115.834 119.161 -3.327 RESID 197 (V): HA 3.262 3.262 3.444 -0.182 RESID 197 (V): C 177.538 177.538 177.995 -0.457 RESID 197 (V): CA 67.330 67.330 67.368 -0.038 RESID 197 (V): CB 32.065 32.065 31.210 0.854 RESID 197 (V): H 7.635 7.635 7.684 -0.049 RESID 198 (R): N 117.335 117.335 119.221 -1.886 RESID 198 (R): HA 3.966 3.966 3.876 0.090 RESID 198 (R): C 178.504 178.504 178.593 -0.089 RESID 198 (R): CA 59.205 59.205 60.145 -0.939 RESID 198 (R): CB 29.917 29.917 29.842 0.075 RESID 198 (R): H 8.022 8.022 8.073 -0.051 RESID 199 (Q): N 117.513 117.513 118.013 -0.500 RESID 199 (Q): HA 4.079 4.079 4.004 0.075 RESID 199 (Q): C 179.594 179.594 178.840 0.754 RESID 199 (Q): CA 59.209 59.209 58.826 0.383 RESID 199 (Q): CB 29.186 29.186 28.701 0.485 RESID 199 (Q): H 7.849 7.849 7.865 -0.016 RESID 200 (V): N 120.041 120.041 116.284 3.757 RESID 200 (V): HA 3.984 3.984 3.798 0.186 RESID 200 (V): C 177.885 177.885 177.910 -0.025 RESID 200 (V): CA 67.197 67.197 65.825 1.372 RESID 200 (V): CB 31.849 31.849 31.701 0.148 RESID 200 (V): H 8.189 8.189 8.173 0.016 RESID 201 (M): N 118.360 118.360 119.825 -1.465 RESID 201 (M): HA 4.384 4.384 4.296 0.088 RESID 201 (M): C 178.909 178.909 178.847 0.062 RESID 201 (M): CA 56.727 56.727 57.560 -0.833 RESID 201 (M): CB 30.041 30.041 31.258 -1.217 RESID 201 (M): H 8.824 8.824 8.165 0.659 RESID 202 (E): N 117.888 117.888 118.857 -0.969 RESID 202 (E): HA 3.971 3.971 3.970 0.001 RESID 202 (E): C 179.317 179.317 179.057 0.260 RESID 202 (E): CA 59.753 59.753 59.133 0.620 RESID 202 (E): CB 29.433 29.433 29.323 0.110 RESID 202 (E): H 8.610 8.610 8.590 0.020 RESID 203 (R): N 120.547 120.547 120.977 -0.430 RESID 203 (R): HA 4.137 4.137 4.189 -0.052 RESID 203 (R): C 178.586 178.586 178.695 -0.109 RESID 203 (R): CA 59.981 59.981 59.006 0.975 RESID 203 (R): CB 29.915 29.915 30.244 -0.329 RESID 203 (R): H 7.585 7.585 7.678 -0.093 RESID 204 (L): N 119.246 119.246 120.677 -1.431 RESID 204 (L): HA 4.741 4.741 4.083 0.658 RESID 204 (L): C 180.650 180.650 179.290 1.360 RESID 204 (L): CA 58.247 58.247 58.105 0.142 RESID 204 (L): CB 43.834 43.834 41.970 1.864 RESID 204 (L): H 9.150 9.150 8.506 0.644 RESID 205 (Q): N 117.821 117.821 117.775 0.046 RESID 205 (Q): HA 3.836 3.836 3.621 0.215 RESID 205 (Q): C 179.341 179.341 178.268 1.073 RESID 205 (Q): CA 59.618 59.618 58.830 0.788 RESID 205 (Q): CB 28.153 28.153 28.055 0.098 RESID 205 (Q): H 8.529 8.529 8.130 0.399 RESID 206 (K): N 122.702 122.702 120.757 1.945 RESID 206 (K): HA 4.176 4.176 3.965 0.211 RESID 206 (K): C 180.260 180.260 179.197 1.063 RESID 206 (K): CA 59.400 59.400 59.319 0.081 RESID 206 (K): CB 32.555 32.555 32.280 0.275 RESID 206 (K): H 8.449 8.449 7.918 0.531 RESID 207 (G): N 108.195 108.195 106.648 1.547 RESID 207 (G): C 175.772 175.772 175.670 0.102 RESID 207 (G): CA 48.776 48.776 46.823 1.953 RESID 207 (G): H 8.980 8.980 8.395 0.585 RESID 208 (W): N 122.252 122.252 122.510 -0.258 RESID 208 (W): HA 4.317 4.317 4.511 -0.194 RESID 208 (W): C 178.892 178.892 176.418 2.474 RESID 208 (W): CA 61.295 61.295 60.279 1.016 RESID 208 (W): CB 30.038 30.038 29.514 0.524 RESID 208 (W): H 8.539 8.539 8.122 0.417 RESID 209 (S): N 111.947 111.947 112.699 -0.752 RESID 209 (S): HA 4.350 4.350 4.388 -0.038 RESID 209 (S): C 175.979 175.979 176.865 -0.886 RESID 209 (S): CA 61.244 61.244 60.996 0.248 RESID 209 (S): CB 63.501 63.501 63.496 0.005 RESID 209 (S): H 7.506 7.506 7.792 -0.286 RESID 210 (L): N 121.081 121.081 120.603 0.478 RESID 210 (L): HA 4.265 4.265 4.285 -0.020 RESID 210 (L): C 177.971 177.971 177.818 0.153 RESID 210 (L): CA 56.547 56.547 56.380 0.167 RESID 210 (L): CB 43.115 43.115 42.417 0.698 RESID 210 (L): H 7.847 7.847 7.643 0.204 RESID 211 (A): N 121.059 121.059 119.813 1.246 RESID 211 (A): HA 4.235 4.235 4.331 -0.096 RESID 211 (A): C 174.771 174.771 176.734 -1.963 RESID 211 (A): CA 51.860 51.860 51.772 0.088 RESID 211 (A): CB 19.824 19.824 18.678 1.146 RESID 211 (A): H 7.805 7.805 7.882 -0.077 N HA C CA CB H RESID 175 (L): 1.044 -0.290 0.306 0.344 -1.446 0.547 RESID 176 (T): -0.506 -0.148 -0.216 -0.884 0.814 0.053 RESID 177 (V): -0.592 -0.405 ----- 1.202 0.631 -0.194 RESID 178 (P): ----- 0.319 -0.773 -1.895 -2.243 ----- RESID 179 (W): 0.642 -0.054 -0.133 0.649 0.845 0.023 RESID 180 (D): -3.319 0.118 1.666 -0.438 -0.681 0.096 RESID 181 (D): 1.236 0.073 0.659 -0.284 0.185 -0.762 RESID 182 (I): 2.501 -0.168 -0.807 0.508 -0.181 -0.272 RESID 183 (E): 2.053 -0.148 -0.839 1.434 -0.332 0.742 RESID 184 (A): -2.282 -0.036 1.039 0.154 -0.327 -0.222 RESID 185 (L): 0.187 -0.004 1.112 0.279 -0.250 -0.233 RESID 186 (L): 1.569 -0.490 -0.973 0.380 1.054 0.009 RESID 187 (K): -1.027 -0.208 -0.045 0.423 -0.086 0.409 RESID 188 (N): -1.348 0.040 -0.814 -0.188 0.141 -0.751 RESID 189 (N): 1.998 -0.177 0.399 0.984 1.123 0.083 RESID 190 (F): -1.142 0.162 0.603 -0.352 -1.184 0.529 RESID 191 (E): -2.606 0.053 0.528 -0.249 0.570 -0.161 RESID 192 (N): -5.554 -0.469 0.357 0.409 -2.037 0.381 RESID 193 (D): -5.450 -0.192 -0.179 -0.151 -0.105 -0.732 RESID 194 (Q): 2.894 -0.071 0.649 -0.105 -0.006 0.423 RESID 195 (A): 1.513 0.202 1.559 0.271 0.034 -0.390 RESID 196 (A): 1.443 -0.036 -0.119 0.515 0.329 0.217 RESID 197 (V): -3.327 -0.182 -0.457 -0.038 0.854 -0.049 RESID 198 (R): -1.886 0.090 -0.089 -0.939 0.075 -0.051 RESID 199 (Q): -0.500 0.075 0.754 0.383 0.485 -0.016 RESID 200 (V): 3.757 0.186 -0.025 1.372 0.148 0.016 RESID 201 (M): -1.465 0.088 0.062 -0.833 -1.217 0.659 RESID 202 (E): -0.969 0.001 0.260 0.620 0.110 0.020 RESID 203 (R): -0.430 -0.052 -0.109 0.975 -0.329 -0.093 RESID 204 (L): -1.431 0.658 1.360 0.142 1.864 0.644 RESID 205 (Q): 0.046 0.215 1.073 0.788 0.098 0.399 RESID 206 (K): 1.945 0.211 1.063 0.081 0.275 0.531 RESID 207 (G): 1.547 ----- 0.102 1.953 ----- 0.585 RESID 208 (W): -0.258 -0.194 2.474 1.016 0.524 0.417 RESID 209 (S): -0.752 -0.038 -0.886 0.248 0.005 -0.286 RESID 210 (L): 0.478 -0.020 0.153 0.167 0.698 0.204 RESID 211 (A): 1.246 -0.096 -1.963 0.088 1.146 -0.077 DATA CS_STAT_INFO N RMS: 2.107 ppm Count: 37 Average Difference: 0.250 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 39 Average Difference: 0.027 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 37 Average Difference: -0.240 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.755 ppm Count: 38 Average Difference: -0.241 +/- 0.725 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 37 Average Difference: -0.086 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 37 Average Difference: -0.067 +/- 0.394 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 124.088 -0.887 RESID 174 (E): HA 4.422 4.422 4.589 -0.167 RESID 174 (E): C 176.498 176.498 175.554 0.944 RESID 174 (E): CA 55.987 55.987 55.911 0.076 RESID 174 (E): CB 30.674 30.674 28.668 2.006 RESID 174 (E): H 8.463 8.463 8.793 -0.330 RESID 175 (L): N 125.204 125.204 122.513 2.691 RESID 175 (L): HA 4.464 4.464 4.692 -0.228 RESID 175 (L): C 176.514 176.514 176.699 -0.185 RESID 175 (L): CA 55.039 55.039 54.425 0.614 RESID 175 (L): CB 42.868 42.868 43.227 -0.359 RESID 175 (L): H 8.479 8.479 7.552 0.927 RESID 176 (T): N 117.260 117.260 118.017 -0.757 RESID 176 (T): HA 4.430 4.430 4.624 -0.194 RESID 176 (T): C 173.007 173.007 173.739 -0.732 RESID 176 (T): CA 61.148 61.148 61.957 -0.809 RESID 176 (T): CB 70.400 70.400 69.641 0.759 RESID 176 (T): H 8.363 8.363 8.298 0.065 RESID 177 (V): N 124.841 124.841 125.441 -0.600 RESID 177 (V): HA 3.604 3.604 4.027 -0.423 RESID 177 (V): CA 59.318 59.318 57.984 1.334 RESID 177 (V): CB 33.054 33.054 32.278 0.777 RESID 177 (V): H 7.950 7.950 8.068 -0.118 RESID 178 (P): HA 4.797 4.797 4.440 0.357 RESID 178 (P): C 175.813 175.813 176.426 -0.613 RESID 178 (P): CA 60.737 60.737 62.606 -1.869 RESID 178 (P): CB 28.074 28.074 30.463 -2.389 RESID 179 (W): N 125.415 125.415 124.680 0.735 RESID 179 (W): HA 4.179 4.179 4.202 -0.023 RESID 179 (W): C 177.545 177.545 177.772 -0.227 RESID 179 (W): CA 60.702 60.702 60.368 0.334 RESID 179 (W): CB 30.098 30.098 29.275 0.823 RESID 179 (W): H 7.898 7.898 7.766 0.132 RESID 180 (D): N 117.166 117.166 119.554 -2.388 RESID 180 (D): HA 4.480 4.480 4.391 0.089 RESID 180 (D): C 179.109 179.109 177.830 1.279 RESID 180 (D): CA 57.553 57.553 57.882 -0.329 RESID 180 (D): CB 39.449 39.449 40.383 -0.934 RESID 180 (D): H 8.740 8.740 8.637 0.103 RESID 181 (D): N 121.203 121.203 119.043 2.160 RESID 181 (D): HA 4.493 4.493 4.436 0.057 RESID 181 (D): C 179.288 179.288 178.783 0.505 RESID 181 (D): CA 57.069 57.069 57.132 -0.063 RESID 181 (D): CB 40.808 40.808 40.621 0.187 RESID 181 (D): H 7.713 7.713 8.471 -0.758 RESID 182 (I): N 122.718 122.718 120.803 1.915 RESID 182 (I): HA 3.479 3.479 3.668 -0.189 RESID 182 (I): C 176.679 176.679 177.495 -0.816 RESID 182 (I): CA 65.867 65.867 65.282 0.585 RESID 182 (I): CB 37.745 37.745 37.993 -0.248 RESID 182 (I): H 7.979 7.979 8.254 -0.275 RESID 183 (E): N 122.734 122.734 120.700 2.034 RESID 183 (E): HA 3.856 3.856 3.995 -0.139 RESID 183 (E): C 178.061 178.061 178.742 -0.681 RESID 183 (E): CA 61.190 61.190 59.654 1.536 RESID 183 (E): CB 29.306 29.306 29.631 -0.326 RESID 183 (E): H 8.938 8.938 8.246 0.692 RESID 184 (A): N 119.761 119.761 121.796 -2.035 RESID 184 (A): HA 4.022 4.022 4.083 -0.061 RESID 184 (A): C 180.257 180.257 179.371 0.886 RESID 184 (A): CA 55.378 55.378 55.173 0.204 RESID 184 (A): CB 18.118 18.118 18.517 -0.399 RESID 184 (A): H 7.675 7.675 7.864 -0.189 RESID 185 (L): N 120.850 120.850 120.441 0.409 RESID 185 (L): HA 4.168 4.168 4.188 -0.020 RESID 185 (L): C 179.866 179.866 178.791 1.075 RESID 185 (L): CA 58.236 58.236 57.872 0.364 RESID 185 (L): CB 41.824 41.824 42.082 -0.258 RESID 185 (L): H 7.563 7.563 7.654 -0.091 RESID 186 (L): N 120.391 120.391 119.096 1.295 RESID 186 (L): HA 3.677 3.677 4.184 -0.507 RESID 186 (L): C 178.449 178.449 179.372 -0.923 RESID 186 (L): CA 57.844 57.844 57.555 0.289 RESID 186 (L): CB 41.641 41.641 40.645 0.996 RESID 186 (L): H 8.633 8.633 8.637 -0.004 RESID 187 (K): N 119.670 119.670 120.607 -0.937 RESID 187 (K): HA 3.778 3.778 4.002 -0.224 RESID 187 (K): C 178.295 178.295 178.304 -0.009 RESID 187 (K): CA 60.595 60.595 60.077 0.518 RESID 187 (K): CB 32.354 32.354 32.442 -0.088 RESID 187 (K): H 8.641 8.641 8.253 0.388 RESID 188 (N): N 115.677 115.677 117.013 -1.336 RESID 188 (N): HA 4.529 4.529 4.487 0.042 RESID 188 (N): C 177.759 177.759 178.571 -0.812 RESID 188 (N): CA 55.888 55.888 56.098 -0.210 RESID 188 (N): CB 38.679 38.679 38.551 0.128 RESID 188 (N): H 7.411 7.411 8.152 -0.741 RESID 189 (N): N 119.819 119.819 117.777 2.042 RESID 189 (N): HA 4.279 4.279 4.495 -0.216 RESID 189 (N): C 176.175 176.175 175.864 0.311 RESID 189 (N): CA 56.664 56.664 55.667 0.997 RESID 189 (N): CB 39.680 39.680 38.649 1.031 RESID 189 (N): H 8.367 8.367 8.248 0.119 RESID 190 (F): N 115.910 115.910 117.156 -1.246 RESID 190 (F): HA 4.960 4.960 4.793 0.167 RESID 190 (F): C 175.606 175.606 175.082 0.524 RESID 190 (F): CA 55.918 55.918 56.360 -0.442 RESID 190 (F): CB 37.143 37.143 38.400 -1.257 RESID 190 (F): H 8.424 8.424 7.921 0.503 RESID 191 (E): N 119.788 119.788 121.521 -1.733 RESID 191 (E): HA 4.003 4.003 4.019 -0.016 RESID 191 (E): C 176.533 176.533 175.907 0.626 RESID 191 (E): CA 57.986 57.986 58.134 -0.148 RESID 191 (E): CB 27.992 27.992 27.284 0.708 RESID 191 (E): H 7.813 7.813 8.042 -0.229 RESID 192 (N): N 111.889 111.889 117.600 -5.711 RESID 192 (N): HA 4.257 4.257 4.759 -0.502 RESID 192 (N): C 174.399 174.399 174.119 0.280 RESID 192 (N): CA 54.532 54.532 54.126 0.406 RESID 192 (N): CB 37.989 37.989 40.490 -2.501 RESID 192 (N): H 9.162 9.162 8.686 0.476 RESID 193 (D): N 118.609 118.609 122.981 -4.372 RESID 193 (D): HA 4.773 4.773 4.993 -0.220 RESID 193 (D): C 175.994 175.994 176.428 -0.434 RESID 193 (D): CA 53.393 53.393 53.148 0.245 RESID 193 (D): CB 40.525 40.525 40.532 -0.007 RESID 193 (D): H 7.571 7.571 8.189 -0.618 RESID 194 (Q): N 124.969 124.969 122.578 2.391 RESID 194 (Q): HA 3.947 3.947 4.001 -0.054 RESID 194 (Q): C 178.265 178.265 177.665 0.600 RESID 194 (Q): CA 58.622 58.622 58.870 -0.248 RESID 194 (Q): CB 28.410 28.410 28.517 -0.107 RESID 194 (Q): H 8.483 8.483 8.305 0.178 RESID 195 (A): N 122.283 122.283 120.866 1.417 RESID 195 (A): HA 4.118 4.118 3.906 0.212 RESID 195 (A): C 180.158 180.158 178.649 1.509 RESID 195 (A): CA 55.047 55.047 54.750 0.297 RESID 195 (A): CB 17.990 17.990 17.928 0.062 RESID 195 (A): H 8.259 8.259 8.659 -0.400 RESID 196 (A): N 122.453 122.453 120.926 1.527 RESID 196 (A): HA 3.885 3.885 3.949 -0.064 RESID 196 (A): C 179.094 179.094 179.214 -0.120 RESID 196 (A): CA 54.761 54.761 54.251 0.510 RESID 196 (A): CB 18.090 18.090 17.818 0.272 RESID 196 (A): H 7.576 7.576 7.192 0.384 RESID 197 (V): N 115.834 115.834 119.289 -3.455 RESID 197 (V): HA 3.262 3.262 3.394 -0.132 RESID 197 (V): C 177.538 177.538 177.985 -0.447 RESID 197 (V): CA 67.330 67.330 67.159 0.171 RESID 197 (V): CB 32.065 32.065 31.183 0.882 RESID 197 (V): H 7.635 7.635 7.542 0.093 RESID 198 (R): N 117.335 117.335 118.667 -1.332 RESID 198 (R): HA 3.966 3.966 3.875 0.091 RESID 198 (R): C 178.504 178.504 178.885 -0.381 RESID 198 (R): CA 59.205 59.205 60.027 -0.822 RESID 198 (R): CB 29.917 29.917 29.850 0.067 RESID 198 (R): H 8.022 8.022 7.909 0.113 RESID 199 (Q): N 117.513 117.513 118.363 -0.850 RESID 199 (Q): HA 4.079 4.079 3.998 0.081 RESID 199 (Q): C 179.594 179.594 178.766 0.828 RESID 199 (Q): CA 59.209 59.209 58.860 0.349 RESID 199 (Q): CB 29.186 29.186 28.721 0.465 RESID 199 (Q): H 7.849 7.849 7.913 -0.064 RESID 200 (V): N 120.041 120.041 116.333 3.708 RESID 200 (V): HA 3.984 3.984 3.765 0.219 RESID 200 (V): C 177.885 177.885 177.990 -0.105 RESID 200 (V): CA 67.197 67.197 65.798 1.399 RESID 200 (V): CB 31.849 31.849 31.607 0.242 RESID 200 (V): H 8.189 8.189 8.154 0.035 RESID 201 (M): N 118.360 118.360 119.848 -1.488 RESID 201 (M): HA 4.384 4.384 4.256 0.128 RESID 201 (M): C 178.909 178.909 178.789 0.120 RESID 201 (M): CA 56.727 56.727 57.629 -0.902 RESID 201 (M): CB 30.041 30.041 31.149 -1.108 RESID 201 (M): H 8.824 8.824 8.210 0.614 RESID 202 (E): N 117.888 117.888 119.352 -1.464 RESID 202 (E): HA 3.971 3.971 4.202 -0.231 RESID 202 (E): C 179.317 179.317 179.381 -0.064 RESID 202 (E): CA 59.753 59.753 58.881 0.872 RESID 202 (E): CB 29.433 29.433 29.348 0.085 RESID 202 (E): H 8.610 8.610 8.262 0.348 RESID 203 (R): N 120.547 120.547 120.984 -0.437 RESID 203 (R): HA 4.137 4.137 4.182 -0.045 RESID 203 (R): C 178.586 178.586 178.722 -0.136 RESID 203 (R): CA 59.981 59.981 59.112 0.869 RESID 203 (R): CB 29.915 29.915 30.235 -0.320 RESID 203 (R): H 7.585 7.585 7.783 -0.198 RESID 204 (L): N 119.246 119.246 120.534 -1.288 RESID 204 (L): HA 4.741 4.741 4.087 0.654 RESID 204 (L): C 180.650 180.650 179.340 1.310 RESID 204 (L): CA 58.247 58.247 58.079 0.168 RESID 204 (L): CB 43.834 43.834 41.953 1.881 RESID 204 (L): H 9.150 9.150 8.460 0.690 RESID 205 (Q): N 117.821 117.821 117.931 -0.110 RESID 205 (Q): HA 3.836 3.836 3.628 0.208 RESID 205 (Q): C 179.341 179.341 178.279 1.062 RESID 205 (Q): CA 59.618 59.618 58.902 0.716 RESID 205 (Q): CB 28.153 28.153 28.064 0.090 RESID 205 (Q): H 8.529 8.529 8.220 0.309 RESID 206 (K): N 122.702 122.702 120.660 2.042 RESID 206 (K): HA 4.176 4.176 3.964 0.212 RESID 206 (K): C 180.260 180.260 179.204 1.056 RESID 206 (K): CA 59.400 59.400 59.333 0.067 RESID 206 (K): CB 32.555 32.555 32.296 0.259 RESID 206 (K): H 8.449 8.449 8.011 0.438 RESID 207 (G): N 108.195 108.195 106.641 1.554 RESID 207 (G): C 175.772 175.772 175.667 0.105 RESID 207 (G): CA 48.776 48.776 46.818 1.958 RESID 207 (G): H 8.980 8.980 8.393 0.587 RESID 208 (W): N 122.252 122.252 123.215 -0.963 RESID 208 (W): HA 4.317 4.317 4.422 -0.105 RESID 208 (W): C 178.892 178.892 176.898 1.994 RESID 208 (W): CA 61.295 61.295 60.348 0.947 RESID 208 (W): CB 30.038 30.038 29.826 0.212 RESID 208 (W): H 8.539 8.539 8.252 0.287 RESID 209 (S): N 111.947 111.947 113.617 -1.670 RESID 209 (S): HA 4.350 4.350 4.304 0.046 RESID 209 (S): C 175.979 175.979 177.283 -1.304 RESID 209 (S): CA 61.244 61.244 60.790 0.454 RESID 209 (S): CB 63.501 63.501 63.006 0.495 RESID 209 (S): H 7.506 7.506 7.829 -0.323 RESID 210 (L): N 121.081 121.081 122.086 -1.005 RESID 210 (L): HA 4.265 4.265 4.273 -0.008 RESID 210 (L): C 177.971 177.971 177.780 0.191 RESID 210 (L): CA 56.547 56.547 56.843 -0.296 RESID 210 (L): CB 43.115 43.115 42.388 0.728 RESID 210 (L): H 7.847 7.847 7.687 0.160 RESID 211 (A): N 121.059 121.059 120.134 0.925 RESID 211 (A): HA 4.235 4.235 4.380 -0.145 RESID 211 (A): C 174.771 174.771 176.490 -1.719 RESID 211 (A): CA 51.860 51.860 51.520 0.340 RESID 211 (A): CB 19.824 19.824 18.471 1.353 RESID 211 (A): H 7.805 7.805 7.965 -0.160 N HA C CA CB H RESID 175 (L): 2.691 -0.228 -0.185 0.614 -0.359 0.927 RESID 176 (T): -0.757 -0.194 -0.732 -0.809 0.759 0.065 RESID 177 (V): -0.600 -0.423 ----- 1.334 0.777 -0.118 RESID 178 (P): ----- 0.357 -0.613 -1.869 -2.389 ----- RESID 179 (W): 0.735 -0.023 -0.227 0.334 0.823 0.132 RESID 180 (D): -2.388 0.089 1.279 -0.329 -0.934 0.103 RESID 181 (D): 2.160 0.057 0.505 -0.063 0.187 -0.758 RESID 182 (I): 1.915 -0.189 -0.816 0.585 -0.248 -0.275 RESID 183 (E): 2.034 -0.139 -0.681 1.536 -0.326 0.692 RESID 184 (A): -2.035 -0.061 0.886 0.204 -0.399 -0.189 RESID 185 (L): 0.409 -0.020 1.075 0.364 -0.258 -0.091 RESID 186 (L): 1.295 -0.507 -0.923 0.289 0.996 -0.004 RESID 187 (K): -0.937 -0.224 -0.009 0.518 -0.088 0.388 RESID 188 (N): -1.336 0.042 -0.812 -0.210 0.128 -0.741 RESID 189 (N): 2.042 -0.216 0.311 0.997 1.031 0.119 RESID 190 (F): -1.246 0.167 0.524 -0.442 -1.257 0.503 RESID 191 (E): -1.733 -0.016 0.626 -0.148 0.708 -0.229 RESID 192 (N): -5.711 -0.502 0.280 0.406 -2.501 0.476 RESID 193 (D): -4.372 -0.220 -0.434 0.245 -0.007 -0.618 RESID 194 (Q): 2.391 -0.054 0.600 -0.248 -0.107 0.178 RESID 195 (A): 1.417 0.212 1.509 0.297 0.062 -0.400 RESID 196 (A): 1.527 -0.064 -0.120 0.510 0.272 0.384 RESID 197 (V): -3.455 -0.132 -0.447 0.171 0.882 0.093 RESID 198 (R): -1.332 0.091 -0.381 -0.822 0.067 0.113 RESID 199 (Q): -0.850 0.081 0.828 0.349 0.465 -0.064 RESID 200 (V): 3.708 0.219 -0.105 1.399 0.242 0.035 RESID 201 (M): -1.488 0.128 0.120 -0.902 -1.108 0.614 RESID 202 (E): -1.464 -0.231 -0.064 0.872 0.085 0.348 RESID 203 (R): -0.437 -0.045 -0.136 0.869 -0.320 -0.198 RESID 204 (L): -1.288 0.654 1.310 0.168 1.881 0.690 RESID 205 (Q): -0.110 0.208 1.062 0.716 0.090 0.309 RESID 206 (K): 2.042 0.212 1.056 0.067 0.259 0.438 RESID 207 (G): 1.554 ----- 0.105 1.958 ----- 0.587 RESID 208 (W): -0.963 -0.105 1.994 0.947 0.212 0.287 RESID 209 (S): -1.670 0.046 -1.304 0.454 0.495 -0.323 RESID 210 (L): -1.005 -0.008 0.191 -0.296 0.728 0.160 RESID 211 (A): 0.925 -0.145 -1.719 0.340 1.353 -0.160 DATA CS_STAT_INFO N RMS: 2.036 ppm Count: 37 Average Difference: 0.249 +/- 2.049 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 39 Average Difference: 0.028 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 37 Average Difference: -0.149 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 0.769 ppm Count: 38 Average Difference: -0.276 +/- 0.727 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 37 Average Difference: -0.114 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 37 Average Difference: -0.085 +/- 0.401 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 123.763 -0.562 RESID 174 (E): HA 4.422 4.422 4.568 -0.146 RESID 174 (E): C 176.498 176.498 175.459 1.039 RESID 174 (E): CA 55.987 55.987 56.212 -0.225 RESID 174 (E): CB 30.674 30.674 29.333 1.341 RESID 174 (E): H 8.463 8.463 8.656 -0.193 RESID 175 (L): N 125.204 125.204 123.943 1.261 RESID 175 (L): HA 4.464 4.464 4.759 -0.295 RESID 175 (L): C 176.514 176.514 176.257 0.257 RESID 175 (L): CA 55.039 55.039 54.352 0.687 RESID 175 (L): CB 42.868 42.868 44.714 -1.846 RESID 175 (L): H 8.479 8.479 7.775 0.704 RESID 176 (T): N 117.260 117.260 117.764 -0.504 RESID 176 (T): HA 4.430 4.430 4.658 -0.228 RESID 176 (T): C 173.007 173.007 173.410 -0.403 RESID 176 (T): CA 61.148 61.148 61.937 -0.789 RESID 176 (T): CB 70.400 70.400 69.517 0.883 RESID 176 (T): H 8.363 8.363 8.332 0.031 RESID 177 (V): N 124.841 124.841 126.068 -1.227 RESID 177 (V): HA 3.604 3.604 4.035 -0.431 RESID 177 (V): CA 59.318 59.318 57.679 1.639 RESID 177 (V): CB 33.054 33.054 32.546 0.508 RESID 177 (V): H 7.950 7.950 8.036 -0.086 RESID 178 (P): HA 4.797 4.797 4.437 0.360 RESID 178 (P): C 175.813 175.813 176.409 -0.596 RESID 178 (P): CA 60.737 60.737 62.634 -1.897 RESID 178 (P): CB 28.074 28.074 30.366 -2.292 RESID 179 (W): N 125.415 125.415 124.387 1.028 RESID 179 (W): HA 4.179 4.179 4.203 -0.024 RESID 179 (W): C 177.545 177.545 177.651 -0.106 RESID 179 (W): CA 60.702 60.702 60.373 0.329 RESID 179 (W): CB 30.098 30.098 29.222 0.876 RESID 179 (W): H 7.898 7.898 7.805 0.093 RESID 180 (D): N 117.166 117.166 120.174 -3.008 RESID 180 (D): HA 4.480 4.480 4.359 0.121 RESID 180 (D): C 179.109 179.109 177.782 1.327 RESID 180 (D): CA 57.553 57.553 58.525 -0.972 RESID 180 (D): CB 39.449 39.449 40.081 -0.631 RESID 180 (D): H 8.740 8.740 8.632 0.108 RESID 181 (D): N 121.203 121.203 120.726 0.477 RESID 181 (D): HA 4.493 4.493 4.446 0.047 RESID 181 (D): C 179.288 179.288 178.521 0.767 RESID 181 (D): CA 57.069 57.069 57.225 -0.156 RESID 181 (D): CB 40.808 40.808 40.501 0.307 RESID 181 (D): H 7.713 7.713 8.452 -0.739 RESID 182 (I): N 122.718 122.718 120.198 2.520 RESID 182 (I): HA 3.479 3.479 3.633 -0.154 RESID 182 (I): C 176.679 176.679 177.440 -0.761 RESID 182 (I): CA 65.867 65.867 65.277 0.590 RESID 182 (I): CB 37.745 37.745 37.971 -0.226 RESID 182 (I): H 7.979 7.979 8.201 -0.222 RESID 183 (E): N 122.734 122.734 120.834 1.900 RESID 183 (E): HA 3.856 3.856 3.937 -0.081 RESID 183 (E): C 178.061 178.061 178.836 -0.775 RESID 183 (E): CA 61.190 61.190 59.840 1.350 RESID 183 (E): CB 29.306 29.306 29.570 -0.264 RESID 183 (E): H 8.938 8.938 8.280 0.658 RESID 184 (A): N 119.761 119.761 121.787 -2.026 RESID 184 (A): HA 4.022 4.022 4.056 -0.034 RESID 184 (A): C 180.257 180.257 179.308 0.949 RESID 184 (A): CA 55.378 55.378 55.185 0.193 RESID 184 (A): CB 18.118 18.118 18.482 -0.364 RESID 184 (A): H 7.675 7.675 7.819 -0.144 RESID 185 (L): N 120.850 120.850 120.586 0.264 RESID 185 (L): HA 4.168 4.168 4.170 -0.002 RESID 185 (L): C 179.866 179.866 178.738 1.128 RESID 185 (L): CA 58.236 58.236 57.914 0.322 RESID 185 (L): CB 41.824 41.824 42.081 -0.257 RESID 185 (L): H 7.563 7.563 7.751 -0.188 RESID 186 (L): N 120.391 120.391 118.960 1.431 RESID 186 (L): HA 3.677 3.677 4.152 -0.475 RESID 186 (L): C 178.449 178.449 179.358 -0.909 RESID 186 (L): CA 57.844 57.844 57.435 0.409 RESID 186 (L): CB 41.641 41.641 40.638 1.003 RESID 186 (L): H 8.633 8.633 8.632 0.001 RESID 187 (K): N 119.670 119.670 120.705 -1.035 RESID 187 (K): HA 3.778 3.778 3.986 -0.208 RESID 187 (K): C 178.295 178.295 178.239 0.056 RESID 187 (K): CA 60.595 60.595 60.112 0.483 RESID 187 (K): CB 32.354 32.354 32.413 -0.059 RESID 187 (K): H 8.641 8.641 8.293 0.348 RESID 188 (N): N 115.677 115.677 117.023 -1.346 RESID 188 (N): HA 4.529 4.529 4.480 0.049 RESID 188 (N): C 177.759 177.759 178.601 -0.842 RESID 188 (N): CA 55.888 55.888 56.129 -0.241 RESID 188 (N): CB 38.679 38.679 38.519 0.160 RESID 188 (N): H 7.411 7.411 8.070 -0.659 RESID 189 (N): N 119.819 119.819 117.585 2.234 RESID 189 (N): HA 4.279 4.279 4.456 -0.177 RESID 189 (N): C 176.175 176.175 175.669 0.506 RESID 189 (N): CA 56.664 56.664 55.616 1.048 RESID 189 (N): CB 39.680 39.680 38.582 1.098 RESID 189 (N): H 8.367 8.367 8.260 0.107 RESID 190 (F): N 115.910 115.910 116.562 -0.652 RESID 190 (F): HA 4.960 4.960 4.819 0.141 RESID 190 (F): C 175.606 175.606 174.946 0.660 RESID 190 (F): CA 55.918 55.918 56.095 -0.177 RESID 190 (F): CB 37.143 37.143 38.523 -1.380 RESID 190 (F): H 8.424 8.424 7.875 0.549 RESID 191 (E): N 119.788 119.788 121.715 -1.927 RESID 191 (E): HA 4.003 4.003 4.077 -0.074 RESID 191 (E): C 176.533 176.533 175.953 0.580 RESID 191 (E): CA 57.986 57.986 58.188 -0.202 RESID 191 (E): CB 27.992 27.992 27.318 0.674 RESID 191 (E): H 7.813 7.813 8.041 -0.228 RESID 192 (N): N 111.889 111.889 117.604 -5.715 RESID 192 (N): HA 4.257 4.257 4.751 -0.494 RESID 192 (N): C 174.399 174.399 174.218 0.181 RESID 192 (N): CA 54.532 54.532 54.163 0.368 RESID 192 (N): CB 37.989 37.989 40.339 -2.350 RESID 192 (N): H 9.162 9.162 8.709 0.453 RESID 193 (D): N 118.609 118.609 123.162 -4.553 RESID 193 (D): HA 4.773 4.773 4.982 -0.209 RESID 193 (D): C 175.994 175.994 176.392 -0.398 RESID 193 (D): CA 53.393 53.393 53.146 0.247 RESID 193 (D): CB 40.525 40.525 40.350 0.175 RESID 193 (D): H 7.571 7.571 8.236 -0.665 RESID 194 (Q): N 124.969 124.969 121.975 2.994 RESID 194 (Q): HA 3.947 3.947 4.001 -0.054 RESID 194 (Q): C 178.265 178.265 177.581 0.684 RESID 194 (Q): CA 58.622 58.622 58.743 -0.121 RESID 194 (Q): CB 28.410 28.410 28.436 -0.025 RESID 194 (Q): H 8.483 8.483 8.210 0.273 RESID 195 (A): N 122.283 122.283 120.823 1.460 RESID 195 (A): HA 4.118 4.118 3.903 0.215 RESID 195 (A): C 180.158 180.158 178.621 1.537 RESID 195 (A): CA 55.047 55.047 54.793 0.254 RESID 195 (A): CB 17.990 17.990 17.946 0.044 RESID 195 (A): H 8.259 8.259 8.661 -0.402 RESID 196 (A): N 122.453 122.453 120.835 1.618 RESID 196 (A): HA 3.885 3.885 3.939 -0.054 RESID 196 (A): C 179.094 179.094 179.220 -0.126 RESID 196 (A): CA 54.761 54.761 54.209 0.552 RESID 196 (A): CB 18.090 18.090 17.798 0.292 RESID 196 (A): H 7.576 7.576 7.378 0.198 RESID 197 (V): N 115.834 115.834 119.289 -3.455 RESID 197 (V): HA 3.262 3.262 3.467 -0.205 RESID 197 (V): C 177.538 177.538 178.070 -0.532 RESID 197 (V): CA 67.330 67.330 67.416 -0.086 RESID 197 (V): CB 32.065 32.065 31.291 0.774 RESID 197 (V): H 7.635 7.635 7.662 -0.027 RESID 198 (R): N 117.335 117.335 118.886 -1.551 RESID 198 (R): HA 3.966 3.966 3.893 0.073 RESID 198 (R): C 178.504 178.504 178.899 -0.395 RESID 198 (R): CA 59.205 59.205 60.148 -0.943 RESID 198 (R): CB 29.917 29.917 29.908 0.009 RESID 198 (R): H 8.022 8.022 8.204 -0.182 RESID 199 (Q): N 117.513 117.513 118.244 -0.731 RESID 199 (Q): HA 4.079 4.079 4.025 0.054 RESID 199 (Q): C 179.594 179.594 178.790 0.804 RESID 199 (Q): CA 59.209 59.209 58.869 0.340 RESID 199 (Q): CB 29.186 29.186 28.698 0.489 RESID 199 (Q): H 7.849 7.849 7.842 0.007 RESID 200 (V): N 120.041 120.041 117.276 2.765 RESID 200 (V): HA 3.984 3.984 3.816 0.168 RESID 200 (V): C 177.885 177.885 177.559 0.326 RESID 200 (V): CA 67.197 67.197 65.649 1.548 RESID 200 (V): CB 31.849 31.849 31.386 0.463 RESID 200 (V): H 8.189 8.189 8.237 -0.048 RESID 201 (M): N 118.360 118.360 121.144 -2.784 RESID 201 (M): HA 4.384 4.384 4.186 0.198 RESID 201 (M): C 178.909 178.909 178.074 0.835 RESID 201 (M): CA 56.727 56.727 59.208 -2.481 RESID 201 (M): CB 30.041 30.041 32.603 -2.562 RESID 201 (M): H 8.824 8.824 8.215 0.609 RESID 202 (E): N 117.888 117.888 118.504 -0.616 RESID 202 (E): HA 3.971 3.971 4.192 -0.221 RESID 202 (E): C 179.317 179.317 179.170 0.147 RESID 202 (E): CA 59.753 59.753 58.694 1.059 RESID 202 (E): CB 29.433 29.433 29.312 0.121 RESID 202 (E): H 8.610 8.610 8.294 0.316 RESID 203 (R): N 120.547 120.547 121.138 -0.591 RESID 203 (R): HA 4.137 4.137 4.169 -0.032 RESID 203 (R): C 178.586 178.586 178.650 -0.064 RESID 203 (R): CA 59.981 59.981 59.169 0.812 RESID 203 (R): CB 29.915 29.915 30.241 -0.326 RESID 203 (R): H 7.585 7.585 7.788 -0.203 RESID 204 (L): N 119.246 119.246 120.349 -1.103 RESID 204 (L): HA 4.741 4.741 4.091 0.650 RESID 204 (L): C 180.650 180.650 179.376 1.274 RESID 204 (L): CA 58.247 58.247 58.027 0.220 RESID 204 (L): CB 43.834 43.834 41.968 1.866 RESID 204 (L): H 9.150 9.150 8.372 0.778 RESID 205 (Q): N 117.821 117.821 117.958 -0.137 RESID 205 (Q): HA 3.836 3.836 3.579 0.257 RESID 205 (Q): C 179.341 179.341 178.269 1.072 RESID 205 (Q): CA 59.618 59.618 58.901 0.716 RESID 205 (Q): CB 28.153 28.153 28.062 0.091 RESID 205 (Q): H 8.529 8.529 8.172 0.357 RESID 206 (K): N 122.702 122.702 120.624 2.078 RESID 206 (K): HA 4.176 4.176 3.974 0.202 RESID 206 (K): C 180.260 180.260 179.233 1.027 RESID 206 (K): CA 59.400 59.400 59.294 0.106 RESID 206 (K): CB 32.555 32.555 32.299 0.256 RESID 206 (K): H 8.449 8.449 7.956 0.493 RESID 207 (G): N 108.195 108.195 106.622 1.573 RESID 207 (G): C 175.772 175.772 175.658 0.114 RESID 207 (G): CA 48.776 48.776 46.811 1.965 RESID 207 (G): H 8.980 8.980 8.373 0.607 RESID 208 (W): N 122.252 122.252 123.101 -0.849 RESID 208 (W): HA 4.317 4.317 4.366 -0.049 RESID 208 (W): C 178.892 178.892 176.683 2.209 RESID 208 (W): CA 61.295 61.295 60.440 0.855 RESID 208 (W): CB 30.038 30.038 29.736 0.302 RESID 208 (W): H 8.539 8.539 8.328 0.211 RESID 209 (S): N 111.947 111.947 113.596 -1.649 RESID 209 (S): HA 4.350 4.350 4.280 0.070 RESID 209 (S): C 175.979 175.979 177.329 -1.350 RESID 209 (S): CA 61.244 61.244 60.887 0.357 RESID 209 (S): CB 63.501 63.501 63.007 0.494 RESID 209 (S): H 7.506 7.506 7.804 -0.298 RESID 210 (L): N 121.081 121.081 121.450 -0.369 RESID 210 (L): HA 4.265 4.265 4.219 0.046 RESID 210 (L): C 177.971 177.971 177.270 0.701 RESID 210 (L): CA 56.547 56.547 56.745 -0.198 RESID 210 (L): CB 43.115 43.115 42.303 0.812 RESID 210 (L): H 7.847 7.847 7.630 0.217 RESID 211 (A): N 121.059 121.059 118.210 2.849 RESID 211 (A): HA 4.235 4.235 4.431 -0.196 RESID 211 (A): C 174.771 174.771 177.112 -2.341 RESID 211 (A): CA 51.860 51.860 51.048 0.812 RESID 211 (A): CB 19.824 19.824 18.364 1.460 RESID 211 (A): H 7.805 7.805 7.852 -0.047 N HA C CA CB H RESID 175 (L): 1.261 -0.295 0.257 0.687 -1.846 0.704 RESID 176 (T): -0.504 -0.228 -0.403 -0.789 0.883 0.031 RESID 177 (V): -1.227 -0.431 ----- 1.639 0.508 -0.086 RESID 178 (P): ----- 0.360 -0.596 -1.897 -2.292 ----- RESID 179 (W): 1.028 -0.024 -0.106 0.329 0.876 0.093 RESID 180 (D): -3.008 0.121 1.327 -0.972 -0.631 0.108 RESID 181 (D): 0.477 0.047 0.767 -0.156 0.307 -0.739 RESID 182 (I): 2.520 -0.154 -0.761 0.590 -0.226 -0.222 RESID 183 (E): 1.900 -0.081 -0.775 1.350 -0.264 0.658 RESID 184 (A): -2.026 -0.034 0.949 0.193 -0.364 -0.144 RESID 185 (L): 0.264 -0.002 1.128 0.322 -0.257 -0.188 RESID 186 (L): 1.431 -0.475 -0.909 0.409 1.003 0.001 RESID 187 (K): -1.035 -0.208 0.056 0.483 -0.059 0.348 RESID 188 (N): -1.346 0.049 -0.842 -0.241 0.160 -0.659 RESID 189 (N): 2.234 -0.177 0.506 1.048 1.098 0.107 RESID 190 (F): -0.652 0.141 0.660 -0.177 -1.380 0.549 RESID 191 (E): -1.927 -0.074 0.580 -0.202 0.674 -0.228 RESID 192 (N): -5.715 -0.494 0.181 0.368 -2.350 0.453 RESID 193 (D): -4.553 -0.209 -0.398 0.247 0.175 -0.665 RESID 194 (Q): 2.994 -0.054 0.684 -0.121 -0.025 0.273 RESID 195 (A): 1.460 0.215 1.537 0.254 0.044 -0.402 RESID 196 (A): 1.618 -0.054 -0.126 0.552 0.292 0.198 RESID 197 (V): -3.455 -0.205 -0.532 -0.086 0.774 -0.027 RESID 198 (R): -1.551 0.073 -0.395 -0.943 0.009 -0.182 RESID 199 (Q): -0.731 0.054 0.804 0.340 0.489 0.007 RESID 200 (V): 2.765 0.168 0.326 1.548 0.463 -0.048 RESID 201 (M): -2.784 0.198 0.835 -2.481 -2.562 0.609 RESID 202 (E): -0.616 -0.221 0.147 1.059 0.121 0.316 RESID 203 (R): -0.591 -0.032 -0.064 0.812 -0.326 -0.203 RESID 204 (L): -1.103 0.650 1.274 0.220 1.866 0.778 RESID 205 (Q): -0.137 0.257 1.072 0.716 0.091 0.357 RESID 206 (K): 2.078 0.202 1.027 0.106 0.256 0.493 RESID 207 (G): 1.573 ----- 0.114 1.965 ----- 0.607 RESID 208 (W): -0.849 -0.049 2.209 0.855 0.302 0.211 RESID 209 (S): -1.649 0.070 -1.350 0.357 0.494 -0.298 RESID 210 (L): -0.369 0.046 0.701 -0.198 0.812 0.217 RESID 211 (A): 2.849 -0.196 -2.341 0.812 1.460 -0.047 DATA CS_STAT_INFO N RMS: 2.080 ppm Count: 37 Average Difference: 0.269 +/- 2.091 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 39 Average Difference: 0.024 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 37 Average Difference: -0.232 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 38 Average Difference: -0.231 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 37 Average Difference: -0.052 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 37 Average Difference: -0.075 +/- 0.386 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 124.298 -1.097 RESID 174 (E): HA 4.422 4.422 4.516 -0.094 RESID 174 (E): C 176.498 176.498 175.293 1.205 RESID 174 (E): CA 55.987 55.987 56.022 -0.035 RESID 174 (E): CB 30.674 30.674 29.181 1.493 RESID 174 (E): H 8.463 8.463 8.752 -0.289 RESID 175 (L): N 125.204 125.204 122.055 3.149 RESID 175 (L): HA 4.464 4.464 4.693 -0.229 RESID 175 (L): C 176.514 176.514 176.369 0.145 RESID 175 (L): CA 55.039 55.039 54.263 0.776 RESID 175 (L): CB 42.868 42.868 43.442 -0.574 RESID 175 (L): H 8.479 8.479 7.598 0.881 RESID 176 (T): N 117.260 117.260 117.790 -0.530 RESID 176 (T): HA 4.430 4.430 4.620 -0.190 RESID 176 (T): C 173.007 173.007 173.441 -0.434 RESID 176 (T): CA 61.148 61.148 61.681 -0.533 RESID 176 (T): CB 70.400 70.400 69.808 0.592 RESID 176 (T): H 8.363 8.363 8.309 0.054 RESID 177 (V): N 124.841 124.841 125.199 -0.358 RESID 177 (V): HA 3.604 3.604 3.992 -0.388 RESID 177 (V): CA 59.318 59.318 57.612 1.706 RESID 177 (V): CB 33.054 33.054 32.232 0.822 RESID 177 (V): H 7.950 7.950 8.096 -0.146 RESID 178 (P): HA 4.797 4.797 4.421 0.376 RESID 178 (P): C 175.813 175.813 176.468 -0.655 RESID 178 (P): CA 60.737 60.737 62.614 -1.877 RESID 178 (P): CB 28.074 28.074 30.238 -2.164 RESID 179 (W): N 125.415 125.415 124.247 1.168 RESID 179 (W): HA 4.179 4.179 4.236 -0.057 RESID 179 (W): C 177.545 177.545 177.387 0.158 RESID 179 (W): CA 60.702 60.702 60.181 0.521 RESID 179 (W): CB 30.098 30.098 29.214 0.884 RESID 179 (W): H 7.898 7.898 7.866 0.032 RESID 180 (D): N 117.166 117.166 120.472 -3.306 RESID 180 (D): HA 4.480 4.480 4.410 0.070 RESID 180 (D): C 179.109 179.109 177.783 1.326 RESID 180 (D): CA 57.553 57.553 57.783 -0.230 RESID 180 (D): CB 39.449 39.449 39.864 -0.415 RESID 180 (D): H 8.740 8.740 8.579 0.161 RESID 181 (D): N 121.203 121.203 120.652 0.551 RESID 181 (D): HA 4.493 4.493 4.464 0.029 RESID 181 (D): C 179.288 179.288 178.555 0.733 RESID 181 (D): CA 57.069 57.069 57.246 -0.177 RESID 181 (D): CB 40.808 40.808 40.632 0.176 RESID 181 (D): H 7.713 7.713 8.407 -0.694 RESID 182 (I): N 122.718 122.718 120.272 2.446 RESID 182 (I): HA 3.479 3.479 3.644 -0.165 RESID 182 (I): C 176.679 176.679 177.390 -0.711 RESID 182 (I): CA 65.867 65.867 65.323 0.544 RESID 182 (I): CB 37.745 37.745 37.982 -0.237 RESID 182 (I): H 7.979 7.979 8.223 -0.244 RESID 183 (E): N 122.734 122.734 120.735 1.999 RESID 183 (E): HA 3.856 3.856 3.997 -0.141 RESID 183 (E): C 178.061 178.061 178.831 -0.770 RESID 183 (E): CA 61.190 61.190 59.776 1.414 RESID 183 (E): CB 29.306 29.306 29.559 -0.253 RESID 183 (E): H 8.938 8.938 8.227 0.711 RESID 184 (A): N 119.761 119.761 121.911 -2.150 RESID 184 (A): HA 4.022 4.022 4.071 -0.049 RESID 184 (A): C 180.257 180.257 179.244 1.013 RESID 184 (A): CA 55.378 55.378 55.154 0.224 RESID 184 (A): CB 18.118 18.118 18.499 -0.381 RESID 184 (A): H 7.675 7.675 7.848 -0.173 RESID 185 (L): N 120.850 120.850 120.656 0.194 RESID 185 (L): HA 4.168 4.168 4.180 -0.012 RESID 185 (L): C 179.866 179.866 178.718 1.148 RESID 185 (L): CA 58.236 58.236 57.908 0.328 RESID 185 (L): CB 41.824 41.824 42.075 -0.251 RESID 185 (L): H 7.563 7.563 7.769 -0.206 RESID 186 (L): N 120.391 120.391 118.886 1.505 RESID 186 (L): HA 3.677 3.677 4.156 -0.479 RESID 186 (L): C 178.449 178.449 179.331 -0.882 RESID 186 (L): CA 57.844 57.844 57.416 0.428 RESID 186 (L): CB 41.641 41.641 40.563 1.078 RESID 186 (L): H 8.633 8.633 8.687 -0.054 RESID 187 (K): N 119.670 119.670 120.904 -1.234 RESID 187 (K): HA 3.778 3.778 3.976 -0.198 RESID 187 (K): C 178.295 178.295 178.278 0.017 RESID 187 (K): CA 60.595 60.595 60.125 0.470 RESID 187 (K): CB 32.354 32.354 32.378 -0.024 RESID 187 (K): H 8.641 8.641 8.223 0.418 RESID 188 (N): N 115.677 115.677 116.981 -1.304 RESID 188 (N): HA 4.529 4.529 4.481 0.048 RESID 188 (N): C 177.759 177.759 178.615 -0.856 RESID 188 (N): CA 55.888 55.888 56.100 -0.212 RESID 188 (N): CB 38.679 38.679 38.517 0.162 RESID 188 (N): H 7.411 7.411 8.091 -0.680 RESID 189 (N): N 119.819 119.819 117.868 1.951 RESID 189 (N): HA 4.279 4.279 4.449 -0.170 RESID 189 (N): C 176.175 176.175 175.770 0.405 RESID 189 (N): CA 56.664 56.664 55.686 0.978 RESID 189 (N): CB 39.680 39.680 38.550 1.130 RESID 189 (N): H 8.367 8.367 8.308 0.059 RESID 190 (F): N 115.910 115.910 117.368 -1.458 RESID 190 (F): HA 4.960 4.960 4.850 0.110 RESID 190 (F): C 175.606 175.606 175.035 0.571 RESID 190 (F): CA 55.918 55.918 56.058 -0.140 RESID 190 (F): CB 37.143 37.143 38.800 -1.657 RESID 190 (F): H 8.424 8.424 8.006 0.418 RESID 191 (E): N 119.788 119.788 121.566 -1.778 RESID 191 (E): HA 4.003 4.003 4.070 -0.067 RESID 191 (E): C 176.533 176.533 175.907 0.626 RESID 191 (E): CA 57.986 57.986 58.169 -0.183 RESID 191 (E): CB 27.992 27.992 27.296 0.696 RESID 191 (E): H 7.813 7.813 8.073 -0.260 RESID 192 (N): N 111.889 111.889 117.384 -5.495 RESID 192 (N): HA 4.257 4.257 4.709 -0.452 RESID 192 (N): C 174.399 174.399 173.965 0.434 RESID 192 (N): CA 54.532 54.532 53.964 0.568 RESID 192 (N): CB 37.989 37.989 40.693 -2.704 RESID 192 (N): H 9.162 9.162 8.697 0.465 RESID 193 (D): N 118.609 118.609 121.674 -3.065 RESID 193 (D): HA 4.773 4.773 4.966 -0.193 RESID 193 (D): C 175.994 175.994 176.097 -0.103 RESID 193 (D): CA 53.393 53.393 52.530 0.863 RESID 193 (D): CB 40.525 40.525 40.907 -0.382 RESID 193 (D): H 7.571 7.571 8.105 -0.534 RESID 194 (Q): N 124.969 124.969 123.643 1.326 RESID 194 (Q): HA 3.947 3.947 4.179 -0.232 RESID 194 (Q): C 178.265 178.265 177.263 1.002 RESID 194 (Q): CA 58.622 58.622 57.690 0.932 RESID 194 (Q): CB 28.410 28.410 28.547 -0.137 RESID 194 (Q): H 8.483 8.483 8.749 -0.266 RESID 195 (A): N 122.283 122.283 121.885 0.398 RESID 195 (A): HA 4.118 4.118 4.085 0.033 RESID 195 (A): C 180.158 180.158 178.461 1.697 RESID 195 (A): CA 55.047 55.047 54.213 0.834 RESID 195 (A): CB 17.990 17.990 18.227 -0.237 RESID 195 (A): H 8.259 8.259 7.992 0.267 RESID 196 (A): N 122.453 122.453 122.587 -0.134 RESID 196 (A): HA 3.885 3.885 3.951 -0.066 RESID 196 (A): C 179.094 179.094 179.089 0.005 RESID 196 (A): CA 54.761 54.761 54.515 0.246 RESID 196 (A): CB 18.090 18.090 17.721 0.369 RESID 196 (A): H 7.576 7.576 7.699 -0.123 RESID 197 (V): N 115.834 115.834 118.428 -2.594 RESID 197 (V): HA 3.262 3.262 3.498 -0.236 RESID 197 (V): C 177.538 177.538 178.080 -0.542 RESID 197 (V): CA 67.330 67.330 66.587 0.743 RESID 197 (V): CB 32.065 32.065 30.763 1.302 RESID 197 (V): H 7.635 7.635 7.594 0.041 RESID 198 (R): N 117.335 117.335 118.655 -1.320 RESID 198 (R): HA 3.966 3.966 3.923 0.043 RESID 198 (R): C 178.504 178.504 179.057 -0.553 RESID 198 (R): CA 59.205 59.205 60.124 -0.919 RESID 198 (R): CB 29.917 29.917 29.896 0.021 RESID 198 (R): H 8.022 8.022 7.713 0.309 RESID 199 (Q): N 117.513 117.513 117.858 -0.345 RESID 199 (Q): HA 4.079 4.079 3.978 0.101 RESID 199 (Q): C 179.594 179.594 178.697 0.897 RESID 199 (Q): CA 59.209 59.209 58.995 0.214 RESID 199 (Q): CB 29.186 29.186 28.719 0.467 RESID 199 (Q): H 7.849 7.849 7.928 -0.079 RESID 200 (V): N 120.041 120.041 117.307 2.734 RESID 200 (V): HA 3.984 3.984 3.852 0.132 RESID 200 (V): C 177.885 177.885 177.771 0.114 RESID 200 (V): CA 67.197 67.197 65.867 1.330 RESID 200 (V): CB 31.849 31.849 31.402 0.447 RESID 200 (V): H 8.189 8.189 8.127 0.062 RESID 201 (M): N 118.360 118.360 119.677 -1.317 RESID 201 (M): HA 4.384 4.384 4.303 0.081 RESID 201 (M): C 178.909 178.909 178.915 -0.006 RESID 201 (M): CA 56.727 56.727 57.636 -0.909 RESID 201 (M): CB 30.041 30.041 31.167 -1.126 RESID 201 (M): H 8.824 8.824 8.171 0.653 RESID 202 (E): N 117.888 117.888 118.900 -1.012 RESID 202 (E): HA 3.971 3.971 3.962 0.009 RESID 202 (E): C 179.317 179.317 179.015 0.302 RESID 202 (E): CA 59.753 59.753 59.029 0.724 RESID 202 (E): CB 29.433 29.433 29.312 0.121 RESID 202 (E): H 8.610 8.610 8.394 0.216 RESID 203 (R): N 120.547 120.547 121.087 -0.540 RESID 203 (R): HA 4.137 4.137 4.167 -0.030 RESID 203 (R): C 178.586 178.586 178.698 -0.112 RESID 203 (R): CA 59.981 59.981 59.126 0.855 RESID 203 (R): CB 29.915 29.915 30.230 -0.315 RESID 203 (R): H 7.585 7.585 7.758 -0.173 RESID 204 (L): N 119.246 119.246 120.409 -1.163 RESID 204 (L): HA 4.741 4.741 4.096 0.645 RESID 204 (L): C 180.650 180.650 179.316 1.334 RESID 204 (L): CA 58.247 58.247 58.037 0.210 RESID 204 (L): CB 43.834 43.834 41.964 1.870 RESID 204 (L): H 9.150 9.150 8.409 0.741 RESID 205 (Q): N 117.821 117.821 118.032 -0.211 RESID 205 (Q): HA 3.836 3.836 3.532 0.304 RESID 205 (Q): C 179.341 179.341 178.259 1.082 RESID 205 (Q): CA 59.618 59.618 58.990 0.628 RESID 205 (Q): CB 28.153 28.153 28.021 0.132 RESID 205 (Q): H 8.529 8.529 8.150 0.379 RESID 206 (K): N 122.702 122.702 120.820 1.882 RESID 206 (K): HA 4.176 4.176 3.995 0.181 RESID 206 (K): C 180.260 180.260 179.186 1.074 RESID 206 (K): CA 59.400 59.400 59.340 0.060 RESID 206 (K): CB 32.555 32.555 32.250 0.305 RESID 206 (K): H 8.449 8.449 8.017 0.432 RESID 207 (G): N 108.195 108.195 106.745 1.450 RESID 207 (G): C 175.772 175.772 175.678 0.094 RESID 207 (G): CA 48.776 48.776 46.862 1.914 RESID 207 (G): H 8.980 8.980 8.336 0.644 RESID 208 (W): N 122.252 122.252 123.429 -1.177 RESID 208 (W): HA 4.317 4.317 4.379 -0.062 RESID 208 (W): C 178.892 178.892 176.671 2.221 RESID 208 (W): CA 61.295 61.295 60.670 0.625 RESID 208 (W): CB 30.038 30.038 29.791 0.247 RESID 208 (W): H 8.539 8.539 8.347 0.192 RESID 209 (S): N 111.947 111.947 113.256 -1.309 RESID 209 (S): HA 4.350 4.350 4.287 0.063 RESID 209 (S): C 175.979 175.979 176.673 -0.694 RESID 209 (S): CA 61.244 61.244 61.344 -0.100 RESID 209 (S): CB 63.501 63.501 62.996 0.505 RESID 209 (S): H 7.506 7.506 7.905 -0.399 RESID 210 (L): N 121.081 121.081 120.948 0.133 RESID 210 (L): HA 4.265 4.265 4.299 -0.034 RESID 210 (L): C 177.971 177.971 177.670 0.301 RESID 210 (L): CA 56.547 56.547 56.777 -0.230 RESID 210 (L): CB 43.115 43.115 42.303 0.812 RESID 210 (L): H 7.847 7.847 7.735 0.112 RESID 211 (A): N 121.059 121.059 119.333 1.726 RESID 211 (A): HA 4.235 4.235 4.422 -0.187 RESID 211 (A): C 174.771 174.771 176.985 -2.214 RESID 211 (A): CA 51.860 51.860 51.438 0.423 RESID 211 (A): CB 19.824 19.824 18.513 1.311 RESID 211 (A): H 7.805 7.805 7.880 -0.075 N HA C CA CB H RESID 175 (L): 3.149 -0.229 0.145 0.776 -0.574 0.881 RESID 176 (T): -0.530 -0.190 -0.434 -0.533 0.592 0.054 RESID 177 (V): -0.358 -0.388 ----- 1.706 0.822 -0.146 RESID 178 (P): ----- 0.376 -0.655 -1.877 -2.164 ----- RESID 179 (W): 1.168 -0.057 0.158 0.521 0.884 0.032 RESID 180 (D): -3.306 0.070 1.326 -0.230 -0.415 0.161 RESID 181 (D): 0.551 0.029 0.733 -0.177 0.176 -0.694 RESID 182 (I): 2.446 -0.165 -0.711 0.544 -0.237 -0.244 RESID 183 (E): 1.999 -0.141 -0.770 1.414 -0.253 0.711 RESID 184 (A): -2.150 -0.049 1.013 0.224 -0.381 -0.173 RESID 185 (L): 0.194 -0.012 1.148 0.328 -0.251 -0.206 RESID 186 (L): 1.505 -0.479 -0.882 0.428 1.078 -0.054 RESID 187 (K): -1.234 -0.198 0.017 0.470 -0.024 0.418 RESID 188 (N): -1.304 0.048 -0.856 -0.212 0.162 -0.680 RESID 189 (N): 1.951 -0.170 0.405 0.978 1.130 0.059 RESID 190 (F): -1.458 0.110 0.571 -0.140 -1.657 0.418 RESID 191 (E): -1.778 -0.067 0.626 -0.183 0.696 -0.260 RESID 192 (N): -5.495 -0.452 0.434 0.568 -2.704 0.465 RESID 193 (D): -3.065 -0.193 -0.103 0.863 -0.382 -0.534 RESID 194 (Q): 1.326 -0.232 1.002 0.932 -0.137 -0.266 RESID 195 (A): 0.398 0.033 1.697 0.834 -0.237 0.267 RESID 196 (A): -0.134 -0.066 0.005 0.246 0.369 -0.123 RESID 197 (V): -2.594 -0.236 -0.542 0.743 1.302 0.041 RESID 198 (R): -1.320 0.043 -0.553 -0.919 0.021 0.309 RESID 199 (Q): -0.345 0.101 0.897 0.214 0.467 -0.079 RESID 200 (V): 2.734 0.132 0.114 1.330 0.447 0.062 RESID 201 (M): -1.317 0.081 -0.006 -0.909 -1.126 0.653 RESID 202 (E): -1.012 0.009 0.302 0.724 0.121 0.216 RESID 203 (R): -0.540 -0.030 -0.112 0.855 -0.315 -0.173 RESID 204 (L): -1.163 0.645 1.334 0.210 1.870 0.741 RESID 205 (Q): -0.211 0.304 1.082 0.628 0.132 0.379 RESID 206 (K): 1.882 0.181 1.074 0.060 0.305 0.432 RESID 207 (G): 1.450 ----- 0.094 1.914 ----- 0.644 RESID 208 (W): -1.177 -0.062 2.221 0.625 0.247 0.192 RESID 209 (S): -1.309 0.063 -0.694 -0.100 0.505 -0.399 RESID 210 (L): 0.133 -0.034 0.301 -0.230 0.812 0.112 RESID 211 (A): 1.726 -0.187 -2.214 0.423 1.311 -0.075 DATA CS_STAT_INFO N RMS: 1.854 ppm Count: 37 Average Difference: 0.278 +/- 1.858 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 39 Average Difference: 0.032 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 37 Average Difference: -0.253 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.800 ppm Count: 38 Average Difference: -0.342 +/- 0.733 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 37 Average Difference: -0.110 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 37 Average Difference: -0.077 +/- 0.390 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 123.643 -0.442 RESID 174 (E): HA 4.422 4.422 4.653 -0.231 RESID 174 (E): C 176.498 176.498 175.504 0.994 RESID 174 (E): CA 55.987 55.987 55.953 0.034 RESID 174 (E): CB 30.674 30.674 28.895 1.778 RESID 174 (E): H 8.463 8.463 8.667 -0.204 RESID 175 (L): N 125.204 125.204 124.177 1.027 RESID 175 (L): HA 4.464 4.464 4.765 -0.301 RESID 175 (L): C 176.514 176.514 176.085 0.429 RESID 175 (L): CA 55.039 55.039 54.759 0.280 RESID 175 (L): CB 42.868 42.868 44.945 -2.077 RESID 175 (L): H 8.479 8.479 7.875 0.604 RESID 176 (T): N 117.260 117.260 117.392 -0.132 RESID 176 (T): HA 4.430 4.430 4.595 -0.165 RESID 176 (T): C 173.007 173.007 173.098 -0.091 RESID 176 (T): CA 61.148 61.148 61.932 -0.784 RESID 176 (T): CB 70.400 70.400 69.698 0.702 RESID 176 (T): H 8.363 8.363 8.318 0.045 RESID 177 (V): N 124.841 124.841 124.808 0.033 RESID 177 (V): HA 3.604 3.604 3.981 -0.377 RESID 177 (V): CA 59.318 59.318 58.061 1.257 RESID 177 (V): CB 33.054 33.054 32.376 0.678 RESID 177 (V): H 7.950 7.950 8.052 -0.102 RESID 178 (P): HA 4.797 4.797 4.463 0.334 RESID 178 (P): C 175.813 175.813 176.711 -0.898 RESID 178 (P): CA 60.737 60.737 62.586 -1.849 RESID 178 (P): CB 28.074 28.074 30.419 -2.345 RESID 179 (W): N 125.415 125.415 124.344 1.071 RESID 179 (W): HA 4.179 4.179 4.241 -0.062 RESID 179 (W): C 177.545 177.545 177.494 0.051 RESID 179 (W): CA 60.702 60.702 60.040 0.662 RESID 179 (W): CB 30.098 30.098 29.261 0.837 RESID 179 (W): H 7.898 7.898 7.845 0.053 RESID 180 (D): N 117.166 117.166 120.250 -3.084 RESID 180 (D): HA 4.480 4.480 4.383 0.097 RESID 180 (D): C 179.109 179.109 177.841 1.268 RESID 180 (D): CA 57.553 57.553 58.607 -1.054 RESID 180 (D): CB 39.449 39.449 39.837 -0.387 RESID 180 (D): H 8.740 8.740 8.536 0.204 RESID 181 (D): N 121.203 121.203 120.151 1.052 RESID 181 (D): HA 4.493 4.493 4.475 0.018 RESID 181 (D): C 179.288 179.288 178.827 0.461 RESID 181 (D): CA 57.069 57.069 56.859 0.210 RESID 181 (D): CB 40.808 40.808 40.550 0.258 RESID 181 (D): H 7.713 7.713 8.428 -0.715 RESID 182 (I): N 122.718 122.718 120.761 1.957 RESID 182 (I): HA 3.479 3.479 3.662 -0.183 RESID 182 (I): C 176.679 176.679 177.479 -0.800 RESID 182 (I): CA 65.867 65.867 65.277 0.590 RESID 182 (I): CB 37.745 37.745 37.968 -0.223 RESID 182 (I): H 7.979 7.979 8.188 -0.209 RESID 183 (E): N 122.734 122.734 120.750 1.984 RESID 183 (E): HA 3.856 3.856 3.985 -0.129 RESID 183 (E): C 178.061 178.061 178.791 -0.730 RESID 183 (E): CA 61.190 61.190 59.729 1.461 RESID 183 (E): CB 29.306 29.306 29.627 -0.321 RESID 183 (E): H 8.938 8.938 8.187 0.751 RESID 184 (A): N 119.761 119.761 121.707 -1.946 RESID 184 (A): HA 4.022 4.022 4.147 -0.125 RESID 184 (A): C 180.257 180.257 179.734 0.523 RESID 184 (A): CA 55.378 55.378 54.944 0.434 RESID 184 (A): CB 18.118 18.118 18.308 -0.190 RESID 184 (A): H 7.675 7.675 7.820 -0.145 RESID 185 (L): N 120.850 120.850 120.480 0.370 RESID 185 (L): HA 4.168 4.168 4.171 -0.003 RESID 185 (L): C 179.866 179.866 178.792 1.074 RESID 185 (L): CA 58.236 58.236 57.865 0.371 RESID 185 (L): CB 41.824 41.824 42.073 -0.249 RESID 185 (L): H 7.563 7.563 7.706 -0.143 RESID 186 (L): N 120.391 120.391 118.908 1.483 RESID 186 (L): HA 3.677 3.677 4.150 -0.473 RESID 186 (L): C 178.449 178.449 179.370 -0.921 RESID 186 (L): CA 57.844 57.844 57.482 0.362 RESID 186 (L): CB 41.641 41.641 40.612 1.029 RESID 186 (L): H 8.633 8.633 8.625 0.008 RESID 187 (K): N 119.670 119.670 120.792 -1.122 RESID 187 (K): HA 3.778 3.778 4.002 -0.224 RESID 187 (K): C 178.295 178.295 178.212 0.083 RESID 187 (K): CA 60.595 60.595 60.071 0.524 RESID 187 (K): CB 32.354 32.354 32.443 -0.089 RESID 187 (K): H 8.641 8.641 8.301 0.340 RESID 188 (N): N 115.677 115.677 116.493 -0.816 RESID 188 (N): HA 4.529 4.529 4.507 0.022 RESID 188 (N): C 177.759 177.759 178.140 -0.381 RESID 188 (N): CA 55.888 55.888 55.802 0.086 RESID 188 (N): CB 38.679 38.679 38.565 0.114 RESID 188 (N): H 7.411 7.411 8.135 -0.724 RESID 189 (N): N 119.819 119.819 117.611 2.208 RESID 189 (N): HA 4.279 4.279 4.491 -0.212 RESID 189 (N): C 176.175 176.175 175.722 0.453 RESID 189 (N): CA 56.664 56.664 55.365 1.299 RESID 189 (N): CB 39.680 39.680 39.097 0.583 RESID 189 (N): H 8.367 8.367 8.117 0.250 RESID 190 (F): N 115.910 115.910 116.990 -1.080 RESID 190 (F): HA 4.960 4.960 4.788 0.172 RESID 190 (F): C 175.606 175.606 174.907 0.699 RESID 190 (F): CA 55.918 55.918 55.936 -0.018 RESID 190 (F): CB 37.143 37.143 38.608 -1.465 RESID 190 (F): H 8.424 8.424 7.870 0.554 RESID 191 (E): N 119.788 119.788 121.135 -1.347 RESID 191 (E): HA 4.003 4.003 4.134 -0.131 RESID 191 (E): C 176.533 176.533 175.863 0.670 RESID 191 (E): CA 57.986 57.986 57.695 0.291 RESID 191 (E): CB 27.992 27.992 27.148 0.844 RESID 191 (E): H 7.813 7.813 8.208 -0.395 RESID 192 (N): N 111.889 111.889 116.816 -4.927 RESID 192 (N): HA 4.257 4.257 4.749 -0.492 RESID 192 (N): C 174.399 174.399 174.278 0.121 RESID 192 (N): CA 54.532 54.532 53.997 0.535 RESID 192 (N): CB 37.989 37.989 41.007 -3.018 RESID 192 (N): H 9.162 9.162 8.736 0.426 RESID 193 (D): N 118.609 118.609 122.767 -4.158 RESID 193 (D): HA 4.773 4.773 4.995 -0.222 RESID 193 (D): C 175.994 175.994 176.034 -0.040 RESID 193 (D): CA 53.393 53.393 53.386 0.007 RESID 193 (D): CB 40.525 40.525 41.365 -0.840 RESID 193 (D): H 7.571 7.571 8.277 -0.706 RESID 194 (Q): N 124.969 124.969 122.831 2.138 RESID 194 (Q): HA 3.947 3.947 4.019 -0.072 RESID 194 (Q): C 178.265 178.265 177.523 0.742 RESID 194 (Q): CA 58.622 58.622 58.778 -0.156 RESID 194 (Q): CB 28.410 28.410 28.506 -0.096 RESID 194 (Q): H 8.483 8.483 8.668 -0.185 RESID 195 (A): N 122.283 122.283 121.051 1.232 RESID 195 (A): HA 4.118 4.118 3.904 0.214 RESID 195 (A): C 180.158 180.158 178.608 1.550 RESID 195 (A): CA 55.047 55.047 54.808 0.239 RESID 195 (A): CB 17.990 17.990 17.936 0.054 RESID 195 (A): H 8.259 8.259 8.616 -0.357 RESID 196 (A): N 122.453 122.453 121.077 1.376 RESID 196 (A): HA 3.885 3.885 3.927 -0.042 RESID 196 (A): C 179.094 179.094 179.271 -0.177 RESID 196 (A): CA 54.761 54.761 54.390 0.371 RESID 196 (A): CB 18.090 18.090 17.798 0.292 RESID 196 (A): H 7.576 7.576 7.369 0.207 RESID 197 (V): N 115.834 115.834 118.765 -2.931 RESID 197 (V): HA 3.262 3.262 3.506 -0.244 RESID 197 (V): C 177.538 177.538 178.401 -0.863 RESID 197 (V): CA 67.330 67.330 66.231 1.099 RESID 197 (V): CB 32.065 32.065 30.694 1.371 RESID 197 (V): H 7.635 7.635 7.610 0.025 RESID 198 (R): N 117.335 117.335 118.856 -1.521 RESID 198 (R): HA 3.966 3.966 3.878 0.088 RESID 198 (R): C 178.504 178.504 178.925 -0.421 RESID 198 (R): CA 59.205 59.205 60.265 -1.060 RESID 198 (R): CB 29.917 29.917 29.904 0.013 RESID 198 (R): H 8.022 8.022 8.075 -0.053 RESID 199 (Q): N 117.513 117.513 117.911 -0.398 RESID 199 (Q): HA 4.079 4.079 3.970 0.109 RESID 199 (Q): C 179.594 179.594 178.646 0.948 RESID 199 (Q): CA 59.209 59.209 58.990 0.219 RESID 199 (Q): CB 29.186 29.186 28.696 0.490 RESID 199 (Q): H 7.849 7.849 7.939 -0.090 RESID 200 (V): N 120.041 120.041 117.164 2.877 RESID 200 (V): HA 3.984 3.984 3.876 0.108 RESID 200 (V): C 177.885 177.885 177.799 0.086 RESID 200 (V): CA 67.197 67.197 65.722 1.475 RESID 200 (V): CB 31.849 31.849 31.119 0.730 RESID 200 (V): H 8.189 8.189 8.213 -0.024 RESID 201 (M): N 118.360 118.360 120.257 -1.897 RESID 201 (M): HA 4.384 4.384 4.289 0.095 RESID 201 (M): C 178.909 178.909 178.826 0.083 RESID 201 (M): CA 56.727 56.727 58.005 -1.278 RESID 201 (M): CB 30.041 30.041 31.111 -1.070 RESID 201 (M): H 8.824 8.824 8.209 0.615 RESID 202 (E): N 117.888 117.888 118.820 -0.932 RESID 202 (E): HA 3.971 3.971 3.954 0.017 RESID 202 (E): C 179.317 179.317 179.068 0.249 RESID 202 (E): CA 59.753 59.753 59.103 0.650 RESID 202 (E): CB 29.433 29.433 29.320 0.113 RESID 202 (E): H 8.610 8.610 8.361 0.249 RESID 203 (R): N 120.547 120.547 121.018 -0.471 RESID 203 (R): HA 4.137 4.137 4.181 -0.044 RESID 203 (R): C 178.586 178.586 178.657 -0.071 RESID 203 (R): CA 59.981 59.981 59.105 0.876 RESID 203 (R): CB 29.915 29.915 30.255 -0.340 RESID 203 (R): H 7.585 7.585 7.727 -0.142 RESID 204 (L): N 119.246 119.246 120.498 -1.252 RESID 204 (L): HA 4.741 4.741 4.088 0.653 RESID 204 (L): C 180.650 180.650 179.307 1.343 RESID 204 (L): CA 58.247 58.247 58.082 0.165 RESID 204 (L): CB 43.834 43.834 41.953 1.881 RESID 204 (L): H 9.150 9.150 8.481 0.669 RESID 205 (Q): N 117.821 117.821 117.953 -0.132 RESID 205 (Q): HA 3.836 3.836 3.586 0.250 RESID 205 (Q): C 179.341 179.341 178.370 0.971 RESID 205 (Q): CA 59.618 59.618 58.907 0.711 RESID 205 (Q): CB 28.153 28.153 28.037 0.116 RESID 205 (Q): H 8.529 8.529 8.131 0.398 RESID 206 (K): N 122.702 122.702 121.038 1.664 RESID 206 (K): HA 4.176 4.176 3.989 0.187 RESID 206 (K): C 180.260 180.260 179.142 1.118 RESID 206 (K): CA 59.400 59.400 59.342 0.058 RESID 206 (K): CB 32.555 32.555 32.273 0.282 RESID 206 (K): H 8.449 8.449 7.917 0.532 RESID 207 (G): N 108.195 108.195 106.730 1.465 RESID 207 (G): C 175.772 175.772 175.669 0.103 RESID 207 (G): CA 48.776 48.776 46.894 1.883 RESID 207 (G): H 8.980 8.980 8.446 0.534 RESID 208 (W): N 122.252 122.252 122.835 -0.583 RESID 208 (W): HA 4.317 4.317 4.431 -0.114 RESID 208 (W): C 178.892 178.892 176.538 2.354 RESID 208 (W): CA 61.295 61.295 60.634 0.661 RESID 208 (W): CB 30.038 30.038 29.786 0.252 RESID 208 (W): H 8.539 8.539 8.277 0.262 RESID 209 (S): N 111.947 111.947 112.861 -0.914 RESID 209 (S): HA 4.350 4.350 4.322 0.028 RESID 209 (S): C 175.979 175.979 176.503 -0.524 RESID 209 (S): CA 61.244 61.244 61.006 0.238 RESID 209 (S): CB 63.501 63.501 63.391 0.110 RESID 209 (S): H 7.506 7.506 7.810 -0.304 RESID 210 (L): N 121.081 121.081 121.522 -0.441 RESID 210 (L): HA 4.265 4.265 4.279 -0.014 RESID 210 (L): C 177.971 177.971 177.654 0.317 RESID 210 (L): CA 56.547 56.547 56.720 -0.173 RESID 210 (L): CB 43.115 43.115 42.227 0.888 RESID 210 (L): H 7.847 7.847 7.712 0.135 RESID 211 (A): N 121.059 121.059 120.418 0.641 RESID 211 (A): HA 4.235 4.235 4.325 -0.090 RESID 211 (A): C 174.771 174.771 176.592 -1.821 RESID 211 (A): CA 51.860 51.860 52.232 -0.372 RESID 211 (A): CB 19.824 19.824 18.253 1.571 RESID 211 (A): H 7.805 7.805 7.831 -0.026 N HA C CA CB H RESID 175 (L): 1.027 -0.301 0.429 0.280 -2.077 0.604 RESID 176 (T): -0.132 -0.165 -0.091 -0.784 0.702 0.045 RESID 177 (V): 0.033 -0.377 ----- 1.257 0.678 -0.102 RESID 178 (P): ----- 0.334 -0.898 -1.849 -2.345 ----- RESID 179 (W): 1.071 -0.062 0.051 0.662 0.837 0.053 RESID 180 (D): -3.084 0.097 1.268 -1.054 -0.387 0.204 RESID 181 (D): 1.052 0.018 0.461 0.210 0.258 -0.715 RESID 182 (I): 1.957 -0.183 -0.800 0.590 -0.223 -0.209 RESID 183 (E): 1.984 -0.129 -0.730 1.461 -0.321 0.751 RESID 184 (A): -1.946 -0.125 0.523 0.434 -0.190 -0.145 RESID 185 (L): 0.370 -0.003 1.074 0.371 -0.249 -0.143 RESID 186 (L): 1.483 -0.473 -0.921 0.362 1.029 0.008 RESID 187 (K): -1.122 -0.224 0.083 0.524 -0.089 0.340 RESID 188 (N): -0.816 0.022 -0.381 0.086 0.114 -0.724 RESID 189 (N): 2.208 -0.212 0.453 1.299 0.583 0.250 RESID 190 (F): -1.080 0.172 0.699 -0.018 -1.465 0.554 RESID 191 (E): -1.347 -0.131 0.670 0.291 0.844 -0.395 RESID 192 (N): -4.927 -0.492 0.121 0.535 -3.018 0.426 RESID 193 (D): -4.158 -0.222 -0.040 0.007 -0.840 -0.706 RESID 194 (Q): 2.138 -0.072 0.742 -0.156 -0.096 -0.185 RESID 195 (A): 1.232 0.214 1.550 0.239 0.054 -0.357 RESID 196 (A): 1.376 -0.042 -0.177 0.371 0.292 0.207 RESID 197 (V): -2.931 -0.244 -0.863 1.099 1.371 0.025 RESID 198 (R): -1.521 0.088 -0.421 -1.060 0.013 -0.053 RESID 199 (Q): -0.398 0.109 0.948 0.219 0.490 -0.090 RESID 200 (V): 2.877 0.108 0.086 1.475 0.730 -0.024 RESID 201 (M): -1.897 0.095 0.083 -1.278 -1.070 0.615 RESID 202 (E): -0.932 0.017 0.249 0.650 0.113 0.249 RESID 203 (R): -0.471 -0.044 -0.071 0.876 -0.340 -0.142 RESID 204 (L): -1.252 0.653 1.343 0.165 1.881 0.669 RESID 205 (Q): -0.132 0.250 0.971 0.711 0.116 0.398 RESID 206 (K): 1.664 0.187 1.118 0.058 0.282 0.532 RESID 207 (G): 1.465 ----- 0.103 1.883 ----- 0.534 RESID 208 (W): -0.583 -0.114 2.354 0.661 0.252 0.262 RESID 209 (S): -0.914 0.028 -0.524 0.238 0.110 -0.304 RESID 210 (L): -0.441 -0.014 0.317 -0.173 0.888 0.135 RESID 211 (A): 0.641 -0.090 -1.821 -0.372 1.571 -0.026 DATA CS_STAT_INFO N RMS: 1.790 ppm Count: 37 Average Difference: 0.215 +/- 1.802 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 39 Average Difference: 0.031 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 37 Average Difference: -0.242 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 38 Average Difference: -0.271 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 37 Average Difference: -0.061 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 37 Average Difference: -0.063 +/- 0.386 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 120.699 2.502 RESID 174 (E): HA 4.422 4.422 4.665 -0.243 RESID 174 (E): C 176.498 176.498 175.484 1.014 RESID 174 (E): CA 55.987 55.987 55.947 0.040 RESID 174 (E): CB 30.674 30.674 30.252 0.422 RESID 174 (E): H 8.463 8.463 8.702 -0.239 RESID 175 (L): N 125.204 125.204 122.524 2.680 RESID 175 (L): HA 4.464 4.464 4.358 0.106 RESID 175 (L): C 176.514 176.514 176.610 -0.096 RESID 175 (L): CA 55.039 55.039 55.113 -0.074 RESID 175 (L): CB 42.868 42.868 42.497 0.371 RESID 175 (L): H 8.479 8.479 7.819 0.660 RESID 176 (T): N 117.260 117.260 118.072 -0.812 RESID 176 (T): HA 4.430 4.430 4.695 -0.265 RESID 176 (T): C 173.007 173.007 173.262 -0.255 RESID 176 (T): CA 61.148 61.148 61.545 -0.397 RESID 176 (T): CB 70.400 70.400 69.932 0.468 RESID 176 (T): H 8.363 8.363 8.127 0.236 RESID 177 (V): N 124.841 124.841 124.270 0.571 RESID 177 (V): HA 3.604 3.604 4.009 -0.405 RESID 177 (V): CA 59.318 59.318 57.639 1.679 RESID 177 (V): CB 33.054 33.054 32.263 0.791 RESID 177 (V): H 7.950 7.950 7.958 -0.008 RESID 178 (P): HA 4.797 4.797 4.433 0.364 RESID 178 (P): C 175.813 175.813 176.408 -0.595 RESID 178 (P): CA 60.737 60.737 62.624 -1.887 RESID 178 (P): CB 28.074 28.074 30.336 -2.262 RESID 179 (W): N 125.415 125.415 124.452 0.963 RESID 179 (W): HA 4.179 4.179 4.215 -0.036 RESID 179 (W): C 177.545 177.545 177.711 -0.166 RESID 179 (W): CA 60.702 60.702 60.266 0.436 RESID 179 (W): CB 30.098 30.098 29.284 0.814 RESID 179 (W): H 7.898 7.898 7.797 0.101 RESID 180 (D): N 117.166 117.166 119.910 -2.744 RESID 180 (D): HA 4.480 4.480 4.429 0.051 RESID 180 (D): C 179.109 179.109 177.527 1.582 RESID 180 (D): CA 57.553 57.553 57.719 -0.166 RESID 180 (D): CB 39.449 39.449 40.336 -0.887 RESID 180 (D): H 8.740 8.740 8.605 0.135 RESID 181 (D): N 121.203 121.203 119.910 1.293 RESID 181 (D): HA 4.493 4.493 4.411 0.082 RESID 181 (D): C 179.288 179.288 178.545 0.743 RESID 181 (D): CA 57.069 57.069 57.465 -0.396 RESID 181 (D): CB 40.808 40.808 40.579 0.229 RESID 181 (D): H 7.713 7.713 8.442 -0.729 RESID 182 (I): N 122.718 122.718 120.096 2.622 RESID 182 (I): HA 3.479 3.479 3.641 -0.162 RESID 182 (I): C 176.679 176.679 177.384 -0.705 RESID 182 (I): CA 65.867 65.867 65.240 0.627 RESID 182 (I): CB 37.745 37.745 37.970 -0.225 RESID 182 (I): H 7.979 7.979 8.220 -0.241 RESID 183 (E): N 122.734 122.734 120.780 1.954 RESID 183 (E): HA 3.856 3.856 3.984 -0.128 RESID 183 (E): C 178.061 178.061 178.811 -0.750 RESID 183 (E): CA 61.190 61.190 59.786 1.404 RESID 183 (E): CB 29.306 29.306 29.566 -0.260 RESID 183 (E): H 8.938 8.938 8.135 0.803 RESID 184 (A): N 119.761 119.761 121.723 -1.962 RESID 184 (A): HA 4.022 4.022 4.155 -0.133 RESID 184 (A): C 180.257 180.257 179.721 0.536 RESID 184 (A): CA 55.378 55.378 54.924 0.454 RESID 184 (A): CB 18.118 18.118 18.307 -0.189 RESID 184 (A): H 7.675 7.675 7.901 -0.226 RESID 185 (L): N 120.850 120.850 120.565 0.285 RESID 185 (L): HA 4.168 4.168 4.171 -0.003 RESID 185 (L): C 179.866 179.866 178.765 1.101 RESID 185 (L): CA 58.236 58.236 57.884 0.352 RESID 185 (L): CB 41.824 41.824 42.062 -0.238 RESID 185 (L): H 7.563 7.563 7.674 -0.111 RESID 186 (L): N 120.391 120.391 119.016 1.375 RESID 186 (L): HA 3.677 3.677 4.141 -0.464 RESID 186 (L): C 178.449 178.449 179.335 -0.886 RESID 186 (L): CA 57.844 57.844 57.471 0.373 RESID 186 (L): CB 41.641 41.641 40.617 1.024 RESID 186 (L): H 8.633 8.633 8.649 -0.016 RESID 187 (K): N 119.670 119.670 120.784 -1.114 RESID 187 (K): HA 3.778 3.778 3.989 -0.211 RESID 187 (K): C 178.295 178.295 178.291 0.004 RESID 187 (K): CA 60.595 60.595 60.093 0.502 RESID 187 (K): CB 32.354 32.354 32.430 -0.076 RESID 187 (K): H 8.641 8.641 8.269 0.372 RESID 188 (N): N 115.677 115.677 116.930 -1.253 RESID 188 (N): HA 4.529 4.529 4.477 0.052 RESID 188 (N): C 177.759 177.759 178.651 -0.892 RESID 188 (N): CA 55.888 55.888 56.085 -0.197 RESID 188 (N): CB 38.679 38.679 38.503 0.176 RESID 188 (N): H 7.411 7.411 8.182 -0.771 RESID 189 (N): N 119.819 119.819 117.648 2.171 RESID 189 (N): HA 4.279 4.279 4.454 -0.175 RESID 189 (N): C 176.175 176.175 175.706 0.469 RESID 189 (N): CA 56.664 56.664 55.613 1.051 RESID 189 (N): CB 39.680 39.680 38.609 1.071 RESID 189 (N): H 8.367 8.367 8.236 0.131 RESID 190 (F): N 115.910 115.910 116.805 -0.895 RESID 190 (F): HA 4.960 4.960 4.821 0.139 RESID 190 (F): C 175.606 175.606 174.917 0.689 RESID 190 (F): CA 55.918 55.918 56.038 -0.120 RESID 190 (F): CB 37.143 37.143 38.401 -1.258 RESID 190 (F): H 8.424 8.424 7.867 0.557 RESID 191 (E): N 119.788 119.788 121.484 -1.696 RESID 191 (E): HA 4.003 4.003 4.056 -0.053 RESID 191 (E): C 176.533 176.533 175.974 0.559 RESID 191 (E): CA 57.986 57.986 58.181 -0.195 RESID 191 (E): CB 27.992 27.992 27.282 0.711 RESID 191 (E): H 7.813 7.813 8.036 -0.223 RESID 192 (N): N 111.889 111.889 117.526 -5.637 RESID 192 (N): HA 4.257 4.257 4.749 -0.492 RESID 192 (N): C 174.399 174.399 174.131 0.268 RESID 192 (N): CA 54.532 54.532 54.178 0.354 RESID 192 (N): CB 37.989 37.989 40.304 -2.315 RESID 192 (N): H 9.162 9.162 8.715 0.447 RESID 193 (D): N 118.609 118.609 123.150 -4.541 RESID 193 (D): HA 4.773 4.773 4.980 -0.207 RESID 193 (D): C 175.994 175.994 176.433 -0.439 RESID 193 (D): CA 53.393 53.393 53.144 0.249 RESID 193 (D): CB 40.525 40.525 40.251 0.274 RESID 193 (D): H 7.571 7.571 8.235 -0.664 RESID 194 (Q): N 124.969 124.969 122.240 2.729 RESID 194 (Q): HA 3.947 3.947 4.011 -0.064 RESID 194 (Q): C 178.265 178.265 177.591 0.674 RESID 194 (Q): CA 58.622 58.622 58.717 -0.095 RESID 194 (Q): CB 28.410 28.410 28.454 -0.044 RESID 194 (Q): H 8.483 8.483 8.141 0.342 RESID 195 (A): N 122.283 122.283 120.985 1.298 RESID 195 (A): HA 4.118 4.118 3.902 0.216 RESID 195 (A): C 180.158 180.158 178.643 1.515 RESID 195 (A): CA 55.047 55.047 54.827 0.220 RESID 195 (A): CB 17.990 17.990 17.942 0.048 RESID 195 (A): H 8.259 8.259 8.654 -0.395 RESID 196 (A): N 122.453 122.453 121.022 1.431 RESID 196 (A): HA 3.885 3.885 3.907 -0.022 RESID 196 (A): C 179.094 179.094 179.268 -0.174 RESID 196 (A): CA 54.761 54.761 54.314 0.447 RESID 196 (A): CB 18.090 18.090 17.722 0.368 RESID 196 (A): H 7.576 7.576 7.302 0.274 RESID 197 (V): N 115.834 115.834 119.204 -3.370 RESID 197 (V): HA 3.262 3.262 3.484 -0.222 RESID 197 (V): C 177.538 177.538 178.044 -0.506 RESID 197 (V): CA 67.330 67.330 67.439 -0.109 RESID 197 (V): CB 32.065 32.065 31.286 0.779 RESID 197 (V): H 7.635 7.635 7.653 -0.018 RESID 198 (R): N 117.335 117.335 118.852 -1.517 RESID 198 (R): HA 3.966 3.966 3.889 0.077 RESID 198 (R): C 178.504 178.504 178.972 -0.468 RESID 198 (R): CA 59.205 59.205 60.136 -0.931 RESID 198 (R): CB 29.917 29.917 29.917 0.000 RESID 198 (R): H 8.022 8.022 8.160 -0.138 RESID 199 (Q): N 117.513 117.513 117.820 -0.307 RESID 199 (Q): HA 4.079 4.079 4.003 0.076 RESID 199 (Q): C 179.594 179.594 178.723 0.871 RESID 199 (Q): CA 59.209 59.209 58.960 0.249 RESID 199 (Q): CB 29.186 29.186 28.754 0.432 RESID 199 (Q): H 7.849 7.849 7.837 0.012 RESID 200 (V): N 120.041 120.041 117.595 2.446 RESID 200 (V): HA 3.984 3.984 3.842 0.142 RESID 200 (V): C 177.885 177.885 177.768 0.117 RESID 200 (V): CA 67.197 67.197 65.953 1.244 RESID 200 (V): CB 31.849 31.849 31.413 0.436 RESID 200 (V): H 8.189 8.189 8.230 -0.041 RESID 201 (M): N 118.360 118.360 119.577 -1.217 RESID 201 (M): HA 4.384 4.384 4.297 0.087 RESID 201 (M): C 178.909 178.909 178.951 -0.042 RESID 201 (M): CA 56.727 56.727 57.732 -1.005 RESID 201 (M): CB 30.041 30.041 31.181 -1.140 RESID 201 (M): H 8.824 8.824 8.199 0.625 RESID 202 (E): N 117.888 117.888 118.793 -0.905 RESID 202 (E): HA 3.971 3.971 3.987 -0.016 RESID 202 (E): C 179.317 179.317 179.023 0.294 RESID 202 (E): CA 59.753 59.753 58.973 0.780 RESID 202 (E): CB 29.433 29.433 29.331 0.102 RESID 202 (E): H 8.610 8.610 8.368 0.242 RESID 203 (R): N 120.547 120.547 121.159 -0.612 RESID 203 (R): HA 4.137 4.137 4.182 -0.045 RESID 203 (R): C 178.586 178.586 178.726 -0.140 RESID 203 (R): CA 59.981 59.981 59.077 0.904 RESID 203 (R): CB 29.915 29.915 30.239 -0.324 RESID 203 (R): H 7.585 7.585 7.765 -0.180 RESID 204 (L): N 119.246 119.246 120.542 -1.296 RESID 204 (L): HA 4.741 4.741 4.100 0.641 RESID 204 (L): C 180.650 180.650 179.258 1.392 RESID 204 (L): CA 58.247 58.247 58.109 0.138 RESID 204 (L): CB 43.834 43.834 41.971 1.863 RESID 204 (L): H 9.150 9.150 8.476 0.674 RESID 205 (Q): N 117.821 117.821 118.025 -0.204 RESID 205 (Q): HA 3.836 3.836 3.496 0.340 RESID 205 (Q): C 179.341 179.341 178.254 1.087 RESID 205 (Q): CA 59.618 59.618 58.985 0.633 RESID 205 (Q): CB 28.153 28.153 28.013 0.140 RESID 205 (Q): H 8.529 8.529 8.183 0.346 RESID 206 (K): N 122.702 122.702 120.857 1.845 RESID 206 (K): HA 4.176 4.176 3.990 0.186 RESID 206 (K): C 180.260 180.260 179.165 1.095 RESID 206 (K): CA 59.400 59.400 59.321 0.079 RESID 206 (K): CB 32.555 32.555 32.274 0.281 RESID 206 (K): H 8.449 8.449 7.976 0.473 RESID 207 (G): N 108.195 108.195 106.849 1.346 RESID 207 (G): C 175.772 175.772 175.683 0.089 RESID 207 (G): CA 48.776 48.776 46.884 1.892 RESID 207 (G): H 8.980 8.980 8.328 0.652 RESID 208 (W): N 122.252 122.252 122.895 -0.643 RESID 208 (W): HA 4.317 4.317 4.438 -0.120 RESID 208 (W): C 178.892 178.892 176.365 2.527 RESID 208 (W): CA 61.295 61.295 60.562 0.733 RESID 208 (W): CB 30.038 30.038 29.795 0.243 RESID 208 (W): H 8.539 8.539 8.345 0.194 RESID 209 (S): N 111.947 111.947 112.611 -0.664 RESID 209 (S): HA 4.350 4.350 4.333 0.017 RESID 209 (S): C 175.979 175.979 176.668 -0.689 RESID 209 (S): CA 61.244 61.244 61.153 0.091 RESID 209 (S): CB 63.501 63.501 63.240 0.261 RESID 209 (S): H 7.506 7.506 7.844 -0.338 RESID 210 (L): N 121.081 121.081 121.352 -0.271 RESID 210 (L): HA 4.265 4.265 4.258 0.007 RESID 210 (L): C 177.971 177.971 177.997 -0.026 RESID 210 (L): CA 56.547 56.547 56.544 0.003 RESID 210 (L): CB 43.115 43.115 42.096 1.019 RESID 210 (L): H 7.847 7.847 7.867 -0.020 RESID 211 (A): N 121.059 121.059 119.423 1.636 RESID 211 (A): HA 4.235 4.235 4.296 -0.061 RESID 211 (A): C 174.771 174.771 176.234 -1.463 RESID 211 (A): CA 51.860 51.860 51.714 0.146 RESID 211 (A): CB 19.824 19.824 18.654 1.170 RESID 211 (A): H 7.805 7.805 7.986 -0.181 N HA C CA CB H RESID 175 (L): 2.680 0.106 -0.096 -0.074 0.371 0.660 RESID 176 (T): -0.812 -0.265 -0.255 -0.397 0.468 0.236 RESID 177 (V): 0.571 -0.405 ----- 1.679 0.791 -0.008 RESID 178 (P): ----- 0.364 -0.595 -1.887 -2.262 ----- RESID 179 (W): 0.963 -0.036 -0.166 0.436 0.814 0.101 RESID 180 (D): -2.744 0.051 1.582 -0.166 -0.887 0.135 RESID 181 (D): 1.293 0.082 0.743 -0.396 0.229 -0.729 RESID 182 (I): 2.622 -0.162 -0.705 0.627 -0.225 -0.241 RESID 183 (E): 1.954 -0.128 -0.750 1.404 -0.260 0.803 RESID 184 (A): -1.962 -0.133 0.536 0.454 -0.189 -0.226 RESID 185 (L): 0.285 -0.003 1.101 0.352 -0.238 -0.111 RESID 186 (L): 1.375 -0.464 -0.886 0.373 1.024 -0.016 RESID 187 (K): -1.114 -0.211 0.004 0.502 -0.076 0.372 RESID 188 (N): -1.253 0.052 -0.892 -0.197 0.176 -0.771 RESID 189 (N): 2.171 -0.175 0.469 1.051 1.071 0.131 RESID 190 (F): -0.895 0.139 0.689 -0.120 -1.258 0.557 RESID 191 (E): -1.696 -0.053 0.559 -0.195 0.711 -0.223 RESID 192 (N): -5.637 -0.492 0.268 0.354 -2.315 0.447 RESID 193 (D): -4.541 -0.207 -0.439 0.249 0.274 -0.664 RESID 194 (Q): 2.729 -0.064 0.674 -0.095 -0.044 0.342 RESID 195 (A): 1.298 0.216 1.515 0.220 0.048 -0.395 RESID 196 (A): 1.431 -0.022 -0.174 0.447 0.368 0.274 RESID 197 (V): -3.370 -0.222 -0.506 -0.109 0.779 -0.018 RESID 198 (R): -1.517 0.077 -0.468 -0.931 0.000 -0.138 RESID 199 (Q): -0.307 0.076 0.871 0.249 0.432 0.012 RESID 200 (V): 2.446 0.142 0.117 1.244 0.436 -0.041 RESID 201 (M): -1.217 0.087 -0.042 -1.005 -1.140 0.625 RESID 202 (E): -0.905 -0.016 0.294 0.780 0.102 0.242 RESID 203 (R): -0.612 -0.045 -0.140 0.904 -0.324 -0.180 RESID 204 (L): -1.296 0.641 1.392 0.138 1.863 0.674 RESID 205 (Q): -0.204 0.340 1.087 0.633 0.140 0.346 RESID 206 (K): 1.845 0.186 1.095 0.079 0.281 0.473 RESID 207 (G): 1.346 ----- 0.089 1.892 ----- 0.652 RESID 208 (W): -0.643 -0.120 2.527 0.733 0.243 0.194 RESID 209 (S): -0.664 0.017 -0.689 0.091 0.261 -0.338 RESID 210 (L): -0.271 0.007 -0.026 0.003 1.019 -0.020 RESID 211 (A): 1.636 -0.061 -1.463 0.146 1.170 -0.181 DATA CS_STAT_INFO N RMS: 2.005 ppm Count: 37 Average Difference: 0.068 +/- 2.032 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 39 Average Difference: 0.018 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 37 Average Difference: -0.225 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.746 ppm Count: 38 Average Difference: -0.250 +/- 0.712 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 37 Average Difference: -0.116 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 37 Average Difference: -0.074 +/- 0.397 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 121.474 1.727 RESID 174 (E): HA 4.422 4.422 4.652 -0.230 RESID 174 (E): C 176.498 176.498 176.103 0.395 RESID 174 (E): CA 55.987 55.987 56.180 -0.193 RESID 174 (E): CB 30.674 30.674 30.388 0.286 RESID 174 (E): H 8.463 8.463 8.611 -0.148 RESID 175 (L): N 125.204 125.204 121.837 3.367 RESID 175 (L): HA 4.464 4.464 4.339 0.125 RESID 175 (L): C 176.514 176.514 176.380 0.134 RESID 175 (L): CA 55.039 55.039 54.538 0.501 RESID 175 (L): CB 42.868 42.868 42.702 0.166 RESID 175 (L): H 8.479 8.479 7.718 0.761 RESID 176 (T): N 117.260 117.260 116.577 0.683 RESID 176 (T): HA 4.430 4.430 4.631 -0.201 RESID 176 (T): C 173.007 173.007 173.264 -0.257 RESID 176 (T): CA 61.148 61.148 61.744 -0.596 RESID 176 (T): CB 70.400 70.400 69.676 0.724 RESID 176 (T): H 8.363 8.363 8.136 0.227 RESID 177 (V): N 124.841 124.841 124.287 0.554 RESID 177 (V): HA 3.604 3.604 4.005 -0.401 RESID 177 (V): CA 59.318 59.318 57.900 1.418 RESID 177 (V): CB 33.054 33.054 32.121 0.933 RESID 177 (V): H 7.950 7.950 8.011 -0.061 RESID 178 (P): HA 4.797 4.797 4.399 0.399 RESID 178 (P): C 175.813 175.813 176.422 -0.609 RESID 178 (P): CA 60.737 60.737 62.712 -1.975 RESID 178 (P): CB 28.074 28.074 30.321 -2.247 RESID 179 (W): N 125.415 125.415 124.869 0.546 RESID 179 (W): HA 4.179 4.179 4.208 -0.029 RESID 179 (W): C 177.545 177.545 177.880 -0.335 RESID 179 (W): CA 60.702 60.702 60.508 0.194 RESID 179 (W): CB 30.098 30.098 29.301 0.797 RESID 179 (W): H 7.898 7.898 7.815 0.083 RESID 180 (D): N 117.166 117.166 119.435 -2.269 RESID 180 (D): HA 4.480 4.480 4.351 0.129 RESID 180 (D): C 179.109 179.109 177.644 1.465 RESID 180 (D): CA 57.553 57.553 58.003 -0.450 RESID 180 (D): CB 39.449 39.449 40.332 -0.883 RESID 180 (D): H 8.740 8.740 8.676 0.064 RESID 181 (D): N 121.203 121.203 119.524 1.679 RESID 181 (D): HA 4.493 4.493 4.418 0.075 RESID 181 (D): C 179.288 179.288 178.599 0.689 RESID 181 (D): CA 57.069 57.069 57.428 -0.359 RESID 181 (D): CB 40.808 40.808 40.589 0.219 RESID 181 (D): H 7.713 7.713 8.439 -0.726 RESID 182 (I): N 122.718 122.718 120.540 2.178 RESID 182 (I): HA 3.479 3.479 3.621 -0.142 RESID 182 (I): C 176.679 176.679 177.491 -0.812 RESID 182 (I): CA 65.867 65.867 65.429 0.438 RESID 182 (I): CB 37.745 37.745 38.042 -0.297 RESID 182 (I): H 7.979 7.979 8.063 -0.084 RESID 183 (E): N 122.734 122.734 120.326 2.408 RESID 183 (E): HA 3.856 3.856 3.979 -0.123 RESID 183 (E): C 178.061 178.061 178.850 -0.789 RESID 183 (E): CA 61.190 61.190 59.763 1.427 RESID 183 (E): CB 29.306 29.306 29.659 -0.353 RESID 183 (E): H 8.938 8.938 8.397 0.541 RESID 184 (A): N 119.761 119.761 121.834 -2.073 RESID 184 (A): HA 4.022 4.022 4.095 -0.073 RESID 184 (A): C 180.257 180.257 179.325 0.932 RESID 184 (A): CA 55.378 55.378 55.133 0.245 RESID 184 (A): CB 18.118 18.118 18.548 -0.430 RESID 184 (A): H 7.675 7.675 7.889 -0.214 RESID 185 (L): N 120.850 120.850 120.684 0.166 RESID 185 (L): HA 4.168 4.168 4.159 0.009 RESID 185 (L): C 179.866 179.866 178.745 1.121 RESID 185 (L): CA 58.236 58.236 57.935 0.301 RESID 185 (L): CB 41.824 41.824 42.044 -0.220 RESID 185 (L): H 7.563 7.563 7.721 -0.158 RESID 186 (L): N 120.391 120.391 118.972 1.419 RESID 186 (L): HA 3.677 3.677 4.148 -0.471 RESID 186 (L): C 178.449 178.449 179.396 -0.947 RESID 186 (L): CA 57.844 57.844 57.603 0.241 RESID 186 (L): CB 41.641 41.641 40.572 1.069 RESID 186 (L): H 8.633 8.633 8.590 0.043 RESID 187 (K): N 119.670 119.670 120.405 -0.735 RESID 187 (K): HA 3.778 3.778 3.986 -0.208 RESID 187 (K): C 178.295 178.295 178.082 0.213 RESID 187 (K): CA 60.595 60.595 59.979 0.616 RESID 187 (K): CB 32.354 32.354 32.465 -0.111 RESID 187 (K): H 8.641 8.641 8.192 0.449 RESID 188 (N): N 115.677 115.677 116.561 -0.884 RESID 188 (N): HA 4.529 4.529 4.491 0.038 RESID 188 (N): C 177.759 177.759 178.536 -0.777 RESID 188 (N): CA 55.888 55.888 56.015 -0.127 RESID 188 (N): CB 38.679 38.679 38.625 0.054 RESID 188 (N): H 7.411 7.411 8.082 -0.671 RESID 189 (N): N 119.819 119.819 117.687 2.132 RESID 189 (N): HA 4.279 4.279 4.472 -0.193 RESID 189 (N): C 176.175 176.175 175.873 0.302 RESID 189 (N): CA 56.664 56.664 55.649 1.015 RESID 189 (N): CB 39.680 39.680 38.567 1.113 RESID 189 (N): H 8.367 8.367 8.290 0.077 RESID 190 (F): N 115.910 115.910 117.193 -1.283 RESID 190 (F): HA 4.960 4.960 4.813 0.147 RESID 190 (F): C 175.606 175.606 175.278 0.328 RESID 190 (F): CA 55.918 55.918 56.194 -0.276 RESID 190 (F): CB 37.143 37.143 38.896 -1.753 RESID 190 (F): H 8.424 8.424 7.937 0.487 RESID 191 (E): N 119.788 119.788 122.476 -2.688 RESID 191 (E): HA 4.003 4.003 4.134 -0.131 RESID 191 (E): C 176.533 176.533 176.160 0.373 RESID 191 (E): CA 57.986 57.986 57.774 0.212 RESID 191 (E): CB 27.992 27.992 27.757 0.235 RESID 191 (E): H 7.813 7.813 7.900 -0.087 RESID 192 (N): N 111.889 111.889 118.095 -6.206 RESID 192 (N): HA 4.257 4.257 4.749 -0.492 RESID 192 (N): C 174.399 174.399 173.562 0.837 RESID 192 (N): CA 54.532 54.532 53.786 0.746 RESID 192 (N): CB 37.989 37.989 39.845 -1.856 RESID 192 (N): H 9.162 9.162 8.226 0.936 RESID 193 (D): N 118.609 118.609 119.916 -1.307 RESID 193 (D): HA 4.773 4.773 4.565 0.208 RESID 193 (D): C 175.994 175.994 175.498 0.496 RESID 193 (D): CA 53.393 53.393 54.898 -1.505 RESID 193 (D): CB 40.525 40.525 40.999 -0.474 RESID 193 (D): H 7.571 7.571 8.065 -0.494 RESID 194 (Q): N 124.969 124.969 119.458 5.511 RESID 194 (Q): HA 3.947 3.947 4.141 -0.194 RESID 194 (Q): C 178.265 178.265 177.712 0.553 RESID 194 (Q): CA 58.622 58.622 58.282 0.340 RESID 194 (Q): CB 28.410 28.410 28.661 -0.251 RESID 194 (Q): H 8.483 8.483 8.625 -0.142 RESID 195 (A): N 122.283 122.283 120.537 1.746 RESID 195 (A): HA 4.118 4.118 4.005 0.113 RESID 195 (A): C 180.158 180.158 178.584 1.574 RESID 195 (A): CA 55.047 55.047 54.544 0.503 RESID 195 (A): CB 17.990 17.990 18.031 -0.041 RESID 195 (A): H 8.259 8.259 8.520 -0.261 RESID 196 (A): N 122.453 122.453 121.710 0.743 RESID 196 (A): HA 3.885 3.885 3.935 -0.050 RESID 196 (A): C 179.094 179.094 179.118 -0.024 RESID 196 (A): CA 54.761 54.761 54.303 0.458 RESID 196 (A): CB 18.090 18.090 17.741 0.349 RESID 196 (A): H 7.576 7.576 7.470 0.106 RESID 197 (V): N 115.834 115.834 119.212 -3.378 RESID 197 (V): HA 3.262 3.262 3.457 -0.195 RESID 197 (V): C 177.538 177.538 178.191 -0.653 RESID 197 (V): CA 67.330 67.330 66.949 0.381 RESID 197 (V): CB 32.065 32.065 31.188 0.877 RESID 197 (V): H 7.635 7.635 7.655 -0.020 RESID 198 (R): N 117.335 117.335 118.440 -1.105 RESID 198 (R): HA 3.966 3.966 3.849 0.117 RESID 198 (R): C 178.504 178.504 178.846 -0.342 RESID 198 (R): CA 59.205 59.205 60.162 -0.957 RESID 198 (R): CB 29.917 29.917 29.880 0.037 RESID 198 (R): H 8.022 8.022 7.797 0.225 RESID 199 (Q): N 117.513 117.513 117.854 -0.341 RESID 199 (Q): HA 4.079 4.079 3.995 0.084 RESID 199 (Q): C 179.594 179.594 178.786 0.808 RESID 199 (Q): CA 59.209 59.209 58.889 0.320 RESID 199 (Q): CB 29.186 29.186 28.873 0.313 RESID 199 (Q): H 7.849 7.849 7.762 0.087 RESID 200 (V): N 120.041 120.041 116.173 3.868 RESID 200 (V): HA 3.984 3.984 3.775 0.209 RESID 200 (V): C 177.885 177.885 177.824 0.061 RESID 200 (V): CA 67.197 67.197 65.573 1.624 RESID 200 (V): CB 31.849 31.849 31.745 0.104 RESID 200 (V): H 8.189 8.189 8.365 -0.176 RESID 201 (M): N 118.360 118.360 121.171 -2.811 RESID 201 (M): HA 4.384 4.384 4.285 0.099 RESID 201 (M): C 178.909 178.909 177.940 0.969 RESID 201 (M): CA 56.727 56.727 58.114 -1.387 RESID 201 (M): CB 30.041 30.041 32.376 -2.335 RESID 201 (M): H 8.824 8.824 8.249 0.575 RESID 202 (E): N 117.888 117.888 118.974 -1.086 RESID 202 (E): HA 3.971 3.971 4.231 -0.260 RESID 202 (E): C 179.317 179.317 179.219 0.098 RESID 202 (E): CA 59.753 59.753 58.702 1.051 RESID 202 (E): CB 29.433 29.433 29.260 0.173 RESID 202 (E): H 8.610 8.610 8.302 0.308 RESID 203 (R): N 120.547 120.547 121.002 -0.455 RESID 203 (R): HA 4.137 4.137 4.195 -0.058 RESID 203 (R): C 178.586 178.586 178.662 -0.076 RESID 203 (R): CA 59.981 59.981 59.014 0.967 RESID 203 (R): CB 29.915 29.915 30.206 -0.291 RESID 203 (R): H 7.585 7.585 7.673 -0.088 RESID 204 (L): N 119.246 119.246 120.794 -1.548 RESID 204 (L): HA 4.741 4.741 4.080 0.661 RESID 204 (L): C 180.650 180.650 179.215 1.435 RESID 204 (L): CA 58.247 58.247 58.089 0.159 RESID 204 (L): CB 43.834 43.834 41.925 1.909 RESID 204 (L): H 9.150 9.150 8.377 0.773 RESID 205 (Q): N 117.821 117.821 117.859 -0.038 RESID 205 (Q): HA 3.836 3.836 3.508 0.328 RESID 205 (Q): C 179.341 179.341 178.063 1.278 RESID 205 (Q): CA 59.618 59.618 59.135 0.483 RESID 205 (Q): CB 28.153 28.153 28.195 -0.042 RESID 205 (Q): H 8.529 8.529 8.389 0.140 RESID 206 (K): N 122.702 122.702 120.409 2.293 RESID 206 (K): HA 4.176 4.176 3.955 0.221 RESID 206 (K): C 180.260 180.260 179.188 1.072 RESID 206 (K): CA 59.400 59.400 59.281 0.119 RESID 206 (K): CB 32.555 32.555 32.273 0.283 RESID 206 (K): H 8.449 8.449 7.971 0.478 RESID 207 (G): N 108.195 108.195 106.832 1.363 RESID 207 (G): C 175.772 175.772 175.655 0.117 RESID 207 (G): CA 48.776 48.776 46.865 1.911 RESID 207 (G): H 8.980 8.980 8.355 0.624 RESID 208 (W): N 122.252 122.252 122.969 -0.717 RESID 208 (W): HA 4.317 4.317 4.446 -0.129 RESID 208 (W): C 178.892 178.892 176.627 2.265 RESID 208 (W): CA 61.295 61.295 60.523 0.772 RESID 208 (W): CB 30.038 30.038 29.623 0.415 RESID 208 (W): H 8.539 8.539 8.307 0.232 RESID 209 (S): N 111.947 111.947 112.945 -0.998 RESID 209 (S): HA 4.350 4.350 4.333 0.017 RESID 209 (S): C 175.979 175.979 176.984 -1.005 RESID 209 (S): CA 61.244 61.244 60.766 0.478 RESID 209 (S): CB 63.501 63.501 63.340 0.161 RESID 209 (S): H 7.506 7.506 7.731 -0.225 RESID 210 (L): N 121.081 121.081 120.630 0.451 RESID 210 (L): HA 4.265 4.265 4.218 0.047 RESID 210 (L): C 177.971 177.971 177.782 0.189 RESID 210 (L): CA 56.547 56.547 56.214 0.334 RESID 210 (L): CB 43.115 43.115 42.292 0.823 RESID 210 (L): H 7.847 7.847 7.609 0.238 RESID 211 (A): N 121.059 121.059 119.492 1.567 RESID 211 (A): HA 4.235 4.235 4.296 -0.061 RESID 211 (A): C 174.771 174.771 176.788 -2.017 RESID 211 (A): CA 51.860 51.860 51.550 0.310 RESID 211 (A): CB 19.824 19.824 18.396 1.428 RESID 211 (A): H 7.805 7.805 7.980 -0.175 N HA C CA CB H RESID 175 (L): 3.367 0.125 0.134 0.501 0.166 0.761 RESID 176 (T): 0.683 -0.201 -0.257 -0.596 0.724 0.227 RESID 177 (V): 0.554 -0.401 ----- 1.418 0.933 -0.061 RESID 178 (P): ----- 0.399 -0.609 -1.975 -2.247 ----- RESID 179 (W): 0.546 -0.029 -0.335 0.194 0.797 0.083 RESID 180 (D): -2.269 0.129 1.465 -0.450 -0.883 0.064 RESID 181 (D): 1.679 0.075 0.689 -0.359 0.219 -0.726 RESID 182 (I): 2.178 -0.142 -0.812 0.438 -0.297 -0.084 RESID 183 (E): 2.408 -0.123 -0.789 1.427 -0.353 0.541 RESID 184 (A): -2.073 -0.073 0.932 0.245 -0.430 -0.214 RESID 185 (L): 0.166 0.009 1.121 0.301 -0.220 -0.158 RESID 186 (L): 1.419 -0.471 -0.947 0.241 1.069 0.043 RESID 187 (K): -0.735 -0.208 0.213 0.616 -0.111 0.449 RESID 188 (N): -0.884 0.038 -0.777 -0.127 0.054 -0.671 RESID 189 (N): 2.132 -0.193 0.302 1.015 1.113 0.077 RESID 190 (F): -1.283 0.147 0.328 -0.276 -1.753 0.487 RESID 191 (E): -2.688 -0.131 0.373 0.212 0.235 -0.087 RESID 192 (N): -6.206 -0.492 0.837 0.746 -1.856 0.936 RESID 193 (D): -1.307 0.208 0.496 -1.505 -0.474 -0.494 RESID 194 (Q): 5.511 -0.194 0.553 0.340 -0.251 -0.142 RESID 195 (A): 1.746 0.113 1.574 0.503 -0.041 -0.261 RESID 196 (A): 0.743 -0.050 -0.024 0.458 0.349 0.106 RESID 197 (V): -3.378 -0.195 -0.653 0.381 0.877 -0.020 RESID 198 (R): -1.105 0.117 -0.342 -0.957 0.037 0.225 RESID 199 (Q): -0.341 0.084 0.808 0.320 0.313 0.087 RESID 200 (V): 3.868 0.209 0.061 1.624 0.104 -0.176 RESID 201 (M): -2.811 0.099 0.969 -1.387 -2.335 0.575 RESID 202 (E): -1.086 -0.260 0.098 1.051 0.173 0.308 RESID 203 (R): -0.455 -0.058 -0.076 0.967 -0.291 -0.088 RESID 204 (L): -1.548 0.661 1.435 0.159 1.909 0.773 RESID 205 (Q): -0.038 0.328 1.278 0.483 -0.042 0.140 RESID 206 (K): 2.293 0.221 1.072 0.119 0.283 0.478 RESID 207 (G): 1.363 ----- 0.117 1.911 ----- 0.624 RESID 208 (W): -0.717 -0.129 2.265 0.772 0.415 0.232 RESID 209 (S): -0.998 0.017 -1.005 0.478 0.161 -0.225 RESID 210 (L): 0.451 0.047 0.189 0.334 0.823 0.238 RESID 211 (A): 1.567 -0.061 -2.017 0.310 1.428 -0.175 DATA CS_STAT_INFO N RMS: 2.205 ppm Count: 37 Average Difference: -0.121 +/- 2.232 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 39 Average Difference: 0.009 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 37 Average Difference: -0.245 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 38 Average Difference: -0.256 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 37 Average Difference: -0.024 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 37 Average Difference: -0.101 +/- 0.382 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 119.029 4.172 RESID 174 (E): HA 4.422 4.422 4.476 -0.054 RESID 174 (E): C 176.498 176.498 175.385 1.113 RESID 174 (E): CA 55.987 55.987 56.566 -0.579 RESID 174 (E): CB 30.674 30.674 29.561 1.113 RESID 174 (E): H 8.463 8.463 8.550 -0.087 RESID 175 (L): N 125.204 125.204 122.372 2.832 RESID 175 (L): HA 4.464 4.464 4.503 -0.039 RESID 175 (L): C 176.514 176.514 176.813 -0.299 RESID 175 (L): CA 55.039 55.039 54.981 0.058 RESID 175 (L): CB 42.868 42.868 42.633 0.235 RESID 175 (L): H 8.479 8.479 8.137 0.342 RESID 176 (T): N 117.260 117.260 118.391 -1.131 RESID 176 (T): HA 4.430 4.430 4.475 -0.045 RESID 176 (T): C 173.007 173.007 173.089 -0.082 RESID 176 (T): CA 61.148 61.148 62.088 -0.940 RESID 176 (T): CB 70.400 70.400 69.531 0.869 RESID 176 (T): H 8.363 8.363 8.269 0.094 RESID 177 (V): N 124.841 124.841 126.324 -1.483 RESID 177 (V): HA 3.604 3.604 3.998 -0.394 RESID 177 (V): CA 59.318 59.318 57.790 1.528 RESID 177 (V): CB 33.054 33.054 32.069 0.985 RESID 177 (V): H 7.950 7.950 8.027 -0.077 RESID 178 (P): HA 4.797 4.797 4.435 0.362 RESID 178 (P): C 175.813 175.813 176.487 -0.674 RESID 178 (P): CA 60.737 60.737 62.585 -1.848 RESID 178 (P): CB 28.074 28.074 30.317 -2.243 RESID 179 (W): N 125.415 125.415 124.613 0.802 RESID 179 (W): HA 4.179 4.179 4.204 -0.025 RESID 179 (W): C 177.545 177.545 177.800 -0.255 RESID 179 (W): CA 60.702 60.702 60.531 0.171 RESID 179 (W): CB 30.098 30.098 29.228 0.870 RESID 179 (W): H 7.898 7.898 7.823 0.075 RESID 180 (D): N 117.166 117.166 119.698 -2.532 RESID 180 (D): HA 4.480 4.480 4.405 0.075 RESID 180 (D): C 179.109 179.109 177.622 1.487 RESID 180 (D): CA 57.553 57.553 57.829 -0.276 RESID 180 (D): CB 39.449 39.449 40.392 -0.943 RESID 180 (D): H 8.740 8.740 8.633 0.107 RESID 181 (D): N 121.203 121.203 119.806 1.397 RESID 181 (D): HA 4.493 4.493 4.414 0.079 RESID 181 (D): C 179.288 179.288 178.561 0.727 RESID 181 (D): CA 57.069 57.069 57.480 -0.411 RESID 181 (D): CB 40.808 40.808 40.573 0.235 RESID 181 (D): H 7.713 7.713 8.419 -0.706 RESID 182 (I): N 122.718 122.718 120.179 2.539 RESID 182 (I): HA 3.479 3.479 3.637 -0.158 RESID 182 (I): C 176.679 176.679 177.465 -0.786 RESID 182 (I): CA 65.867 65.867 65.350 0.517 RESID 182 (I): CB 37.745 37.745 37.957 -0.212 RESID 182 (I): H 7.979 7.979 8.249 -0.270 RESID 183 (E): N 122.734 122.734 120.648 2.086 RESID 183 (E): HA 3.856 3.856 3.992 -0.136 RESID 183 (E): C 178.061 178.061 178.853 -0.792 RESID 183 (E): CA 61.190 61.190 59.759 1.431 RESID 183 (E): CB 29.306 29.306 29.586 -0.280 RESID 183 (E): H 8.938 8.938 8.197 0.741 RESID 184 (A): N 119.761 119.761 121.878 -2.117 RESID 184 (A): HA 4.022 4.022 4.159 -0.137 RESID 184 (A): C 180.257 180.257 179.687 0.570 RESID 184 (A): CA 55.378 55.378 54.906 0.472 RESID 184 (A): CB 18.118 18.118 18.318 -0.200 RESID 184 (A): H 7.675 7.675 7.928 -0.253 RESID 185 (L): N 120.850 120.850 120.628 0.222 RESID 185 (L): HA 4.168 4.168 4.167 0.001 RESID 185 (L): C 179.866 179.866 178.740 1.126 RESID 185 (L): CA 58.236 58.236 57.906 0.330 RESID 185 (L): CB 41.824 41.824 42.051 -0.227 RESID 185 (L): H 7.563 7.563 7.756 -0.193 RESID 186 (L): N 120.391 120.391 118.824 1.567 RESID 186 (L): HA 3.677 3.677 4.161 -0.484 RESID 186 (L): C 178.449 178.449 179.368 -0.919 RESID 186 (L): CA 57.844 57.844 57.468 0.376 RESID 186 (L): CB 41.641 41.641 40.588 1.053 RESID 186 (L): H 8.633 8.633 8.649 -0.016 RESID 187 (K): N 119.670 119.670 120.783 -1.113 RESID 187 (K): HA 3.778 3.778 4.000 -0.222 RESID 187 (K): C 178.295 178.295 178.339 -0.044 RESID 187 (K): CA 60.595 60.595 59.864 0.731 RESID 187 (K): CB 32.354 32.354 32.397 -0.042 RESID 187 (K): H 8.641 8.641 8.163 0.478 RESID 188 (N): N 115.677 115.677 116.557 -0.880 RESID 188 (N): HA 4.529 4.529 4.517 0.012 RESID 188 (N): C 177.759 177.759 178.355 -0.596 RESID 188 (N): CA 55.888 55.888 56.137 -0.249 RESID 188 (N): CB 38.679 38.679 38.402 0.277 RESID 188 (N): H 7.411 7.411 8.110 -0.699 RESID 189 (N): N 119.819 119.819 118.816 1.003 RESID 189 (N): HA 4.279 4.279 4.443 -0.164 RESID 189 (N): C 176.175 176.175 175.662 0.513 RESID 189 (N): CA 56.664 56.664 55.754 0.910 RESID 189 (N): CB 39.680 39.680 38.592 1.088 RESID 189 (N): H 8.367 8.367 8.332 0.035 RESID 190 (F): N 115.910 115.910 116.700 -0.790 RESID 190 (F): HA 4.960 4.960 4.818 0.142 RESID 190 (F): C 175.606 175.606 174.963 0.643 RESID 190 (F): CA 55.918 55.918 56.152 -0.234 RESID 190 (F): CB 37.143 37.143 38.507 -1.364 RESID 190 (F): H 8.424 8.424 7.889 0.535 RESID 191 (E): N 119.788 119.788 121.666 -1.878 RESID 191 (E): HA 4.003 4.003 4.078 -0.075 RESID 191 (E): C 176.533 176.533 175.947 0.586 RESID 191 (E): CA 57.986 57.986 58.182 -0.196 RESID 191 (E): CB 27.992 27.992 27.309 0.683 RESID 191 (E): H 7.813 7.813 8.031 -0.218 RESID 192 (N): N 111.889 111.889 117.751 -5.862 RESID 192 (N): HA 4.257 4.257 4.756 -0.499 RESID 192 (N): C 174.399 174.399 174.137 0.262 RESID 192 (N): CA 54.532 54.532 54.152 0.380 RESID 192 (N): CB 37.989 37.989 40.463 -2.474 RESID 192 (N): H 9.162 9.162 8.708 0.454 RESID 193 (D): N 118.609 118.609 123.069 -4.460 RESID 193 (D): HA 4.773 4.773 4.985 -0.212 RESID 193 (D): C 175.994 175.994 176.426 -0.432 RESID 193 (D): CA 53.393 53.393 53.175 0.218 RESID 193 (D): CB 40.525 40.525 40.448 0.077 RESID 193 (D): H 7.571 7.571 8.223 -0.652 RESID 194 (Q): N 124.969 124.969 122.462 2.507 RESID 194 (Q): HA 3.947 3.947 4.011 -0.064 RESID 194 (Q): C 178.265 178.265 177.583 0.682 RESID 194 (Q): CA 58.622 58.622 58.773 -0.151 RESID 194 (Q): CB 28.410 28.410 28.497 -0.087 RESID 194 (Q): H 8.483 8.483 8.289 0.194 RESID 195 (A): N 122.283 122.283 120.991 1.292 RESID 195 (A): HA 4.118 4.118 3.913 0.205 RESID 195 (A): C 180.158 180.158 178.654 1.504 RESID 195 (A): CA 55.047 55.047 54.811 0.236 RESID 195 (A): CB 17.990 17.990 17.961 0.029 RESID 195 (A): H 8.259 8.259 8.651 -0.392 RESID 196 (A): N 122.453 122.453 121.185 1.268 RESID 196 (A): HA 3.885 3.885 3.944 -0.059 RESID 196 (A): C 179.094 179.094 179.272 -0.178 RESID 196 (A): CA 54.761 54.761 54.386 0.375 RESID 196 (A): CB 18.090 18.090 17.770 0.320 RESID 196 (A): H 7.576 7.576 7.234 0.342 RESID 197 (V): N 115.834 115.834 118.744 -2.910 RESID 197 (V): HA 3.262 3.262 3.492 -0.230 RESID 197 (V): C 177.538 177.538 178.158 -0.620 RESID 197 (V): CA 67.330 67.330 66.411 0.919 RESID 197 (V): CB 32.065 32.065 30.709 1.356 RESID 197 (V): H 7.635 7.635 7.641 -0.006 RESID 198 (R): N 117.335 117.335 119.013 -1.678 RESID 198 (R): HA 3.966 3.966 3.897 0.069 RESID 198 (R): C 178.504 178.504 179.010 -0.506 RESID 198 (R): CA 59.205 59.205 60.230 -1.025 RESID 198 (R): CB 29.917 29.917 29.845 0.072 RESID 198 (R): H 8.022 8.022 8.215 -0.193 RESID 199 (Q): N 117.513 117.513 118.127 -0.614 RESID 199 (Q): HA 4.079 4.079 4.008 0.071 RESID 199 (Q): C 179.594 179.594 178.784 0.810 RESID 199 (Q): CA 59.209 59.209 58.869 0.340 RESID 199 (Q): CB 29.186 29.186 28.666 0.520 RESID 199 (Q): H 7.849 7.849 7.853 -0.004 RESID 200 (V): N 120.041 120.041 117.476 2.565 RESID 200 (V): HA 3.984 3.984 3.827 0.157 RESID 200 (V): C 177.885 177.885 177.783 0.102 RESID 200 (V): CA 67.197 67.197 65.932 1.265 RESID 200 (V): CB 31.849 31.849 31.376 0.473 RESID 200 (V): H 8.189 8.189 8.171 0.018 RESID 201 (M): N 118.360 118.360 119.466 -1.106 RESID 201 (M): HA 4.384 4.384 4.312 0.072 RESID 201 (M): C 178.909 178.909 178.963 -0.054 RESID 201 (M): CA 56.727 56.727 57.562 -0.835 RESID 201 (M): CB 30.041 30.041 31.145 -1.104 RESID 201 (M): H 8.824 8.824 8.149 0.675 RESID 202 (E): N 117.888 117.888 119.122 -1.234 RESID 202 (E): HA 3.971 3.971 3.965 0.006 RESID 202 (E): C 179.317 179.317 179.030 0.287 RESID 202 (E): CA 59.753 59.753 59.167 0.586 RESID 202 (E): CB 29.433 29.433 29.338 0.095 RESID 202 (E): H 8.610 8.610 8.472 0.138 RESID 203 (R): N 120.547 120.547 120.964 -0.417 RESID 203 (R): HA 4.137 4.137 4.188 -0.051 RESID 203 (R): C 178.586 178.586 178.695 -0.109 RESID 203 (R): CA 59.981 59.981 59.034 0.947 RESID 203 (R): CB 29.915 29.915 30.234 -0.319 RESID 203 (R): H 7.585 7.585 7.753 -0.168 RESID 204 (L): N 119.246 119.246 120.636 -1.390 RESID 204 (L): HA 4.741 4.741 4.091 0.650 RESID 204 (L): C 180.650 180.650 179.251 1.399 RESID 204 (L): CA 58.247 58.247 58.086 0.161 RESID 204 (L): CB 43.834 43.834 41.943 1.891 RESID 204 (L): H 9.150 9.150 8.472 0.678 RESID 205 (Q): N 117.821 117.821 118.030 -0.209 RESID 205 (Q): HA 3.836 3.836 3.578 0.258 RESID 205 (Q): C 179.341 179.341 178.267 1.074 RESID 205 (Q): CA 59.618 59.618 58.994 0.624 RESID 205 (Q): CB 28.153 28.153 28.024 0.129 RESID 205 (Q): H 8.529 8.529 8.150 0.379 RESID 206 (K): N 122.702 122.702 120.866 1.836 RESID 206 (K): HA 4.176 4.176 3.977 0.199 RESID 206 (K): C 180.260 180.260 179.155 1.105 RESID 206 (K): CA 59.400 59.400 59.337 0.063 RESID 206 (K): CB 32.555 32.555 32.261 0.294 RESID 206 (K): H 8.449 8.449 7.961 0.488 RESID 207 (G): N 108.195 108.195 106.735 1.460 RESID 207 (G): C 175.772 175.772 175.633 0.139 RESID 207 (G): CA 48.776 48.776 46.853 1.923 RESID 207 (G): H 8.980 8.980 8.364 0.616 RESID 208 (W): N 122.252 122.252 122.911 -0.659 RESID 208 (W): HA 4.317 4.317 4.437 -0.120 RESID 208 (W): C 178.892 178.892 176.585 2.307 RESID 208 (W): CA 61.295 61.295 60.598 0.697 RESID 208 (W): CB 30.038 30.038 29.825 0.213 RESID 208 (W): H 8.539 8.539 8.323 0.216 RESID 209 (S): N 111.947 111.947 112.863 -0.916 RESID 209 (S): HA 4.350 4.350 4.333 0.017 RESID 209 (S): C 175.979 175.979 176.452 -0.473 RESID 209 (S): CA 61.244 61.244 61.105 0.139 RESID 209 (S): CB 63.501 63.501 63.253 0.248 RESID 209 (S): H 7.506 7.506 7.790 -0.284 RESID 210 (L): N 121.081 121.081 121.435 -0.354 RESID 210 (L): HA 4.265 4.265 4.244 0.021 RESID 210 (L): C 177.971 177.971 178.033 -0.062 RESID 210 (L): CA 56.547 56.547 56.444 0.103 RESID 210 (L): CB 43.115 43.115 42.121 0.994 RESID 210 (L): H 7.847 7.847 7.664 0.183 RESID 211 (A): N 121.059 121.059 120.352 0.707 RESID 211 (A): HA 4.235 4.235 4.342 -0.107 RESID 211 (A): C 174.771 174.771 176.627 -1.856 RESID 211 (A): CA 51.860 51.860 52.061 -0.201 RESID 211 (A): CB 19.824 19.824 18.216 1.608 RESID 211 (A): H 7.805 7.805 7.820 -0.015 N HA C CA CB H RESID 175 (L): 2.832 -0.039 -0.299 0.058 0.235 0.342 RESID 176 (T): -1.131 -0.045 -0.082 -0.940 0.869 0.094 RESID 177 (V): -1.483 -0.394 ----- 1.528 0.985 -0.077 RESID 178 (P): ----- 0.362 -0.674 -1.848 -2.243 ----- RESID 179 (W): 0.802 -0.025 -0.255 0.171 0.870 0.075 RESID 180 (D): -2.532 0.075 1.487 -0.276 -0.943 0.107 RESID 181 (D): 1.397 0.079 0.727 -0.411 0.235 -0.706 RESID 182 (I): 2.539 -0.158 -0.786 0.517 -0.212 -0.270 RESID 183 (E): 2.086 -0.136 -0.792 1.431 -0.280 0.741 RESID 184 (A): -2.117 -0.137 0.570 0.472 -0.200 -0.253 RESID 185 (L): 0.222 0.001 1.126 0.330 -0.227 -0.193 RESID 186 (L): 1.567 -0.484 -0.919 0.376 1.053 -0.016 RESID 187 (K): -1.113 -0.222 -0.044 0.731 -0.042 0.478 RESID 188 (N): -0.880 0.012 -0.596 -0.249 0.277 -0.699 RESID 189 (N): 1.003 -0.164 0.513 0.910 1.088 0.035 RESID 190 (F): -0.790 0.142 0.643 -0.234 -1.364 0.535 RESID 191 (E): -1.878 -0.075 0.586 -0.196 0.683 -0.218 RESID 192 (N): -5.862 -0.499 0.262 0.380 -2.474 0.454 RESID 193 (D): -4.460 -0.212 -0.432 0.218 0.077 -0.652 RESID 194 (Q): 2.507 -0.064 0.682 -0.151 -0.087 0.194 RESID 195 (A): 1.292 0.205 1.504 0.236 0.029 -0.392 RESID 196 (A): 1.268 -0.059 -0.178 0.375 0.320 0.342 RESID 197 (V): -2.910 -0.230 -0.620 0.919 1.356 -0.006 RESID 198 (R): -1.678 0.069 -0.506 -1.025 0.072 -0.193 RESID 199 (Q): -0.614 0.071 0.810 0.340 0.520 -0.004 RESID 200 (V): 2.565 0.157 0.102 1.265 0.473 0.018 RESID 201 (M): -1.106 0.072 -0.054 -0.835 -1.104 0.675 RESID 202 (E): -1.234 0.006 0.287 0.586 0.095 0.138 RESID 203 (R): -0.417 -0.051 -0.109 0.947 -0.319 -0.168 RESID 204 (L): -1.390 0.650 1.399 0.161 1.891 0.678 RESID 205 (Q): -0.209 0.258 1.074 0.624 0.129 0.379 RESID 206 (K): 1.836 0.199 1.105 0.063 0.294 0.488 RESID 207 (G): 1.460 ----- 0.139 1.923 ----- 0.616 RESID 208 (W): -0.659 -0.120 2.307 0.697 0.213 0.216 RESID 209 (S): -0.916 0.017 -0.473 0.139 0.248 -0.284 RESID 210 (L): -0.354 0.021 -0.062 0.103 0.994 0.183 RESID 211 (A): 0.707 -0.107 -1.856 -0.201 1.608 -0.015 DATA CS_STAT_INFO N RMS: 2.061 ppm Count: 37 Average Difference: 0.148 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 39 Average Difference: 0.016 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 37 Average Difference: -0.208 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.764 ppm Count: 38 Average Difference: -0.225 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 37 Average Difference: -0.168 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 37 Average Difference: -0.069 +/- 0.377 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 120.908 2.293 RESID 174 (E): HA 4.422 4.422 4.514 -0.092 RESID 174 (E): C 176.498 176.498 176.529 -0.031 RESID 174 (E): CA 55.987 55.987 56.433 -0.446 RESID 174 (E): CB 30.674 30.674 29.856 0.818 RESID 174 (E): H 8.463 8.463 8.636 -0.173 RESID 175 (L): N 125.204 125.204 122.477 2.727 RESID 175 (L): HA 4.464 4.464 4.278 0.186 RESID 175 (L): C 176.514 176.514 176.401 0.113 RESID 175 (L): CA 55.039 55.039 55.413 -0.374 RESID 175 (L): CB 42.868 42.868 42.243 0.625 RESID 175 (L): H 8.479 8.479 7.838 0.641 RESID 176 (T): N 117.260 117.260 118.322 -1.062 RESID 176 (T): HA 4.430 4.430 4.559 -0.129 RESID 176 (T): C 173.007 173.007 173.267 -0.260 RESID 176 (T): CA 61.148 61.148 61.495 -0.347 RESID 176 (T): CB 70.400 70.400 70.143 0.257 RESID 176 (T): H 8.363 8.363 8.171 0.192 RESID 177 (V): N 124.841 124.841 125.345 -0.504 RESID 177 (V): HA 3.604 3.604 4.040 -0.436 RESID 177 (V): CA 59.318 59.318 57.776 1.542 RESID 177 (V): CB 33.054 33.054 32.225 0.829 RESID 177 (V): H 7.950 7.950 8.049 -0.099 RESID 178 (P): HA 4.797 4.797 4.472 0.325 RESID 178 (P): C 175.813 175.813 176.551 -0.738 RESID 178 (P): CA 60.737 60.737 62.710 -1.973 RESID 178 (P): CB 28.074 28.074 30.357 -2.283 RESID 179 (W): N 125.415 125.415 125.047 0.368 RESID 179 (W): HA 4.179 4.179 4.197 -0.018 RESID 179 (W): C 177.545 177.545 177.812 -0.267 RESID 179 (W): CA 60.702 60.702 60.496 0.206 RESID 179 (W): CB 30.098 30.098 29.211 0.887 RESID 179 (W): H 7.898 7.898 7.815 0.083 RESID 180 (D): N 117.166 117.166 119.812 -2.646 RESID 180 (D): HA 4.480 4.480 4.383 0.097 RESID 180 (D): C 179.109 179.109 177.537 1.572 RESID 180 (D): CA 57.553 57.553 57.730 -0.177 RESID 180 (D): CB 39.449 39.449 40.332 -0.883 RESID 180 (D): H 8.740 8.740 8.697 0.043 RESID 181 (D): N 121.203 121.203 119.582 1.621 RESID 181 (D): HA 4.493 4.493 4.431 0.062 RESID 181 (D): C 179.288 179.288 178.548 0.740 RESID 181 (D): CA 57.069 57.069 57.306 -0.237 RESID 181 (D): CB 40.808 40.808 40.551 0.257 RESID 181 (D): H 7.713 7.713 8.479 -0.766 RESID 182 (I): N 122.718 122.718 120.561 2.157 RESID 182 (I): HA 3.479 3.479 3.621 -0.142 RESID 182 (I): C 176.679 176.679 177.392 -0.713 RESID 182 (I): CA 65.867 65.867 65.421 0.446 RESID 182 (I): CB 37.745 37.745 38.019 -0.274 RESID 182 (I): H 7.979 7.979 8.179 -0.200 RESID 183 (E): N 122.734 122.734 120.627 2.107 RESID 183 (E): HA 3.856 3.856 3.942 -0.086 RESID 183 (E): C 178.061 178.061 178.902 -0.841 RESID 183 (E): CA 61.190 61.190 59.806 1.384 RESID 183 (E): CB 29.306 29.306 29.608 -0.302 RESID 183 (E): H 8.938 8.938 8.310 0.628 RESID 184 (A): N 119.761 119.761 121.705 -1.944 RESID 184 (A): HA 4.022 4.022 4.063 -0.041 RESID 184 (A): C 180.257 180.257 179.229 1.028 RESID 184 (A): CA 55.378 55.378 55.177 0.201 RESID 184 (A): CB 18.118 18.118 18.486 -0.368 RESID 184 (A): H 7.675 7.675 8.005 -0.330 RESID 185 (L): N 120.850 120.850 120.772 0.078 RESID 185 (L): HA 4.168 4.168 4.151 0.017 RESID 185 (L): C 179.866 179.866 178.760 1.106 RESID 185 (L): CA 58.236 58.236 57.934 0.302 RESID 185 (L): CB 41.824 41.824 42.023 -0.199 RESID 185 (L): H 7.563 7.563 7.798 -0.235 RESID 186 (L): N 120.391 120.391 118.781 1.610 RESID 186 (L): HA 3.677 3.677 4.144 -0.467 RESID 186 (L): C 178.449 178.449 179.383 -0.934 RESID 186 (L): CA 57.844 57.844 57.431 0.413 RESID 186 (L): CB 41.641 41.641 40.562 1.079 RESID 186 (L): H 8.633 8.633 8.557 0.076 RESID 187 (K): N 119.670 119.670 120.719 -1.049 RESID 187 (K): HA 3.778 3.778 3.983 -0.205 RESID 187 (K): C 178.295 178.295 178.290 0.005 RESID 187 (K): CA 60.595 60.595 60.081 0.514 RESID 187 (K): CB 32.354 32.354 32.449 -0.095 RESID 187 (K): H 8.641 8.641 8.215 0.426 RESID 188 (N): N 115.677 115.677 117.043 -1.366 RESID 188 (N): HA 4.529 4.529 4.466 0.063 RESID 188 (N): C 177.759 177.759 178.599 -0.840 RESID 188 (N): CA 55.888 55.888 56.133 -0.245 RESID 188 (N): CB 38.679 38.679 38.475 0.204 RESID 188 (N): H 7.411 7.411 8.217 -0.806 RESID 189 (N): N 119.819 119.819 118.352 1.467 RESID 189 (N): HA 4.279 4.279 4.420 -0.141 RESID 189 (N): C 176.175 176.175 175.819 0.356 RESID 189 (N): CA 56.664 56.664 55.456 1.208 RESID 189 (N): CB 39.680 39.680 38.786 0.894 RESID 189 (N): H 8.367 8.367 8.160 0.207 RESID 190 (F): N 115.910 115.910 116.632 -0.722 RESID 190 (F): HA 4.960 4.960 4.808 0.152 RESID 190 (F): C 175.606 175.606 174.831 0.775 RESID 190 (F): CA 55.918 55.918 55.992 -0.074 RESID 190 (F): CB 37.143 37.143 38.516 -1.373 RESID 190 (F): H 8.424 8.424 7.924 0.500 RESID 191 (E): N 119.788 119.788 121.630 -1.842 RESID 191 (E): HA 4.003 4.003 4.102 -0.099 RESID 191 (E): C 176.533 176.533 175.969 0.564 RESID 191 (E): CA 57.986 57.986 57.828 0.158 RESID 191 (E): CB 27.992 27.992 27.197 0.795 RESID 191 (E): H 7.813 7.813 8.020 -0.207 RESID 192 (N): N 111.889 111.889 116.707 -4.818 RESID 192 (N): HA 4.257 4.257 4.735 -0.478 RESID 192 (N): C 174.399 174.399 174.403 -0.004 RESID 192 (N): CA 54.532 54.532 54.199 0.333 RESID 192 (N): CB 37.989 37.989 40.360 -2.371 RESID 192 (N): H 9.162 9.162 8.719 0.443 RESID 193 (D): N 118.609 118.609 123.096 -4.487 RESID 193 (D): HA 4.773 4.773 4.992 -0.219 RESID 193 (D): C 175.994 175.994 176.417 -0.423 RESID 193 (D): CA 53.393 53.393 53.129 0.264 RESID 193 (D): CB 40.525 40.525 40.484 0.041 RESID 193 (D): H 7.571 7.571 8.267 -0.696 RESID 194 (Q): N 124.969 124.969 122.631 2.338 RESID 194 (Q): HA 3.947 3.947 3.989 -0.042 RESID 194 (Q): C 178.265 178.265 177.587 0.678 RESID 194 (Q): CA 58.622 58.622 58.805 -0.183 RESID 194 (Q): CB 28.410 28.410 28.434 -0.024 RESID 194 (Q): H 8.483 8.483 8.331 0.152 RESID 195 (A): N 122.283 122.283 120.919 1.364 RESID 195 (A): HA 4.118 4.118 3.909 0.209 RESID 195 (A): C 180.158 180.158 178.629 1.529 RESID 195 (A): CA 55.047 55.047 54.824 0.223 RESID 195 (A): CB 17.990 17.990 17.955 0.035 RESID 195 (A): H 8.259 8.259 8.629 -0.370 RESID 196 (A): N 122.453 122.453 121.077 1.376 RESID 196 (A): HA 3.885 3.885 3.889 -0.004 RESID 196 (A): C 179.094 179.094 179.198 -0.104 RESID 196 (A): CA 54.761 54.761 54.249 0.512 RESID 196 (A): CB 18.090 18.090 17.755 0.335 RESID 196 (A): H 7.576 7.576 7.356 0.220 RESID 197 (V): N 115.834 115.834 118.981 -3.147 RESID 197 (V): HA 3.262 3.262 3.419 -0.157 RESID 197 (V): C 177.538 177.538 178.220 -0.682 RESID 197 (V): CA 67.330 67.330 66.914 0.416 RESID 197 (V): CB 32.065 32.065 31.412 0.653 RESID 197 (V): H 7.635 7.635 7.669 -0.034 RESID 198 (R): N 117.335 117.335 118.739 -1.404 RESID 198 (R): HA 3.966 3.966 3.905 0.061 RESID 198 (R): C 178.504 178.504 178.921 -0.417 RESID 198 (R): CA 59.205 59.205 60.144 -0.939 RESID 198 (R): CB 29.917 29.917 30.026 -0.109 RESID 198 (R): H 8.022 8.022 8.167 -0.145 RESID 199 (Q): N 117.513 117.513 118.121 -0.608 RESID 199 (Q): HA 4.079 4.079 4.037 0.042 RESID 199 (Q): C 179.594 179.594 178.854 0.740 RESID 199 (Q): CA 59.209 59.209 58.809 0.400 RESID 199 (Q): CB 29.186 29.186 28.691 0.495 RESID 199 (Q): H 7.849 7.849 7.889 -0.040 RESID 200 (V): N 120.041 120.041 117.654 2.387 RESID 200 (V): HA 3.984 3.984 3.904 0.080 RESID 200 (V): C 177.885 177.885 177.674 0.211 RESID 200 (V): CA 67.197 67.197 65.691 1.506 RESID 200 (V): CB 31.849 31.849 31.128 0.721 RESID 200 (V): H 8.189 8.189 8.254 -0.065 RESID 201 (M): N 118.360 118.360 121.053 -2.693 RESID 201 (M): HA 4.384 4.384 4.296 0.088 RESID 201 (M): C 178.909 178.909 178.394 0.515 RESID 201 (M): CA 56.727 56.727 58.501 -1.774 RESID 201 (M): CB 30.041 30.041 31.791 -1.750 RESID 201 (M): H 8.824 8.824 8.276 0.548 RESID 202 (E): N 117.888 117.888 118.581 -0.693 RESID 202 (E): HA 3.971 3.971 3.991 -0.020 RESID 202 (E): C 179.317 179.317 178.866 0.451 RESID 202 (E): CA 59.753 59.753 59.135 0.618 RESID 202 (E): CB 29.433 29.433 29.364 0.069 RESID 202 (E): H 8.610 8.610 8.424 0.186 RESID 203 (R): N 120.547 120.547 121.156 -0.609 RESID 203 (R): HA 4.137 4.137 4.197 -0.060 RESID 203 (R): C 178.586 178.586 178.733 -0.147 RESID 203 (R): CA 59.981 59.981 59.083 0.898 RESID 203 (R): CB 29.915 29.915 30.243 -0.328 RESID 203 (R): H 7.585 7.585 7.771 -0.186 RESID 204 (L): N 119.246 119.246 120.485 -1.239 RESID 204 (L): HA 4.741 4.741 4.111 0.630 RESID 204 (L): C 180.650 180.650 179.056 1.594 RESID 204 (L): CA 58.247 58.247 58.007 0.241 RESID 204 (L): CB 43.834 43.834 41.883 1.950 RESID 204 (L): H 9.150 9.150 8.487 0.663 RESID 205 (Q): N 117.821 117.821 118.918 -1.097 RESID 205 (Q): HA 3.836 3.836 3.450 0.386 RESID 205 (Q): C 179.341 179.341 178.045 1.296 RESID 205 (Q): CA 59.618 59.618 58.679 0.939 RESID 205 (Q): CB 28.153 28.153 27.846 0.307 RESID 205 (Q): H 8.529 8.529 8.111 0.418 RESID 206 (K): N 122.702 122.702 119.607 3.095 RESID 206 (K): HA 4.176 4.176 3.989 0.187 RESID 206 (K): C 180.260 180.260 179.085 1.175 RESID 206 (K): CA 59.400 59.400 59.204 0.196 RESID 206 (K): CB 32.555 32.555 32.360 0.195 RESID 206 (K): H 8.449 8.449 7.920 0.529 RESID 207 (G): N 108.195 108.195 107.013 1.182 RESID 207 (G): C 175.772 175.772 175.683 0.089 RESID 207 (G): CA 48.776 48.776 46.971 1.805 RESID 207 (G): H 8.980 8.980 8.375 0.605 RESID 208 (W): N 122.252 122.252 122.671 -0.419 RESID 208 (W): HA 4.317 4.317 4.489 -0.172 RESID 208 (W): C 178.892 178.892 176.947 1.945 RESID 208 (W): CA 61.295 61.295 60.372 0.923 RESID 208 (W): CB 30.038 30.038 29.514 0.524 RESID 208 (W): H 8.539 8.539 8.267 0.272 RESID 209 (S): N 111.947 111.947 113.884 -1.937 RESID 209 (S): HA 4.350 4.350 4.358 -0.008 RESID 209 (S): C 175.979 175.979 177.224 -1.245 RESID 209 (S): CA 61.244 61.244 61.192 0.052 RESID 209 (S): CB 63.501 63.501 63.419 0.082 RESID 209 (S): H 7.506 7.506 7.733 -0.227 RESID 210 (L): N 121.081 121.081 122.606 -1.525 RESID 210 (L): HA 4.265 4.265 4.296 -0.031 RESID 210 (L): C 177.971 177.971 178.100 -0.129 RESID 210 (L): CA 56.547 56.547 56.832 -0.285 RESID 210 (L): CB 43.115 43.115 42.233 0.882 RESID 210 (L): H 7.847 7.847 7.975 -0.128 RESID 211 (A): N 121.059 121.059 119.523 1.536 RESID 211 (A): HA 4.235 4.235 4.219 0.016 RESID 211 (A): C 174.771 174.771 176.699 -1.928 RESID 211 (A): CA 51.860 51.860 51.983 -0.123 RESID 211 (A): CB 19.824 19.824 18.826 0.998 RESID 211 (A): H 7.805 7.805 8.035 -0.230 N HA C CA CB H RESID 175 (L): 2.727 0.186 0.113 -0.374 0.625 0.641 RESID 176 (T): -1.062 -0.129 -0.260 -0.347 0.257 0.192 RESID 177 (V): -0.504 -0.436 ----- 1.542 0.829 -0.099 RESID 178 (P): ----- 0.325 -0.738 -1.973 -2.283 ----- RESID 179 (W): 0.368 -0.018 -0.267 0.206 0.887 0.083 RESID 180 (D): -2.646 0.097 1.572 -0.177 -0.883 0.043 RESID 181 (D): 1.621 0.062 0.740 -0.237 0.257 -0.766 RESID 182 (I): 2.157 -0.142 -0.713 0.446 -0.274 -0.200 RESID 183 (E): 2.107 -0.086 -0.841 1.384 -0.302 0.628 RESID 184 (A): -1.944 -0.041 1.028 0.201 -0.368 -0.330 RESID 185 (L): 0.078 0.017 1.106 0.302 -0.199 -0.235 RESID 186 (L): 1.610 -0.467 -0.934 0.413 1.079 0.076 RESID 187 (K): -1.049 -0.205 0.005 0.514 -0.095 0.426 RESID 188 (N): -1.366 0.063 -0.840 -0.245 0.204 -0.806 RESID 189 (N): 1.467 -0.141 0.356 1.208 0.894 0.207 RESID 190 (F): -0.722 0.152 0.775 -0.074 -1.373 0.500 RESID 191 (E): -1.842 -0.099 0.564 0.158 0.795 -0.207 RESID 192 (N): -4.818 -0.478 -0.004 0.333 -2.371 0.443 RESID 193 (D): -4.487 -0.219 -0.423 0.264 0.041 -0.696 RESID 194 (Q): 2.338 -0.042 0.678 -0.183 -0.024 0.152 RESID 195 (A): 1.364 0.209 1.529 0.223 0.035 -0.370 RESID 196 (A): 1.376 -0.004 -0.104 0.512 0.335 0.220 RESID 197 (V): -3.147 -0.157 -0.682 0.416 0.653 -0.034 RESID 198 (R): -1.404 0.061 -0.417 -0.939 -0.109 -0.145 RESID 199 (Q): -0.608 0.042 0.740 0.400 0.495 -0.040 RESID 200 (V): 2.387 0.080 0.211 1.506 0.721 -0.065 RESID 201 (M): -2.693 0.088 0.515 -1.774 -1.750 0.548 RESID 202 (E): -0.693 -0.020 0.451 0.618 0.069 0.186 RESID 203 (R): -0.609 -0.060 -0.147 0.898 -0.328 -0.186 RESID 204 (L): -1.239 0.630 1.594 0.241 1.950 0.663 RESID 205 (Q): -1.097 0.386 1.296 0.939 0.307 0.418 RESID 206 (K): 3.095 0.187 1.175 0.196 0.195 0.529 RESID 207 (G): 1.182 ----- 0.089 1.805 ----- 0.605 RESID 208 (W): -0.419 -0.172 1.945 0.923 0.524 0.272 RESID 209 (S): -1.937 -0.008 -1.245 0.052 0.082 -0.227 RESID 210 (L): -1.525 -0.031 -0.129 -0.285 0.882 -0.128 RESID 211 (A): 1.536 0.016 -1.928 -0.123 0.998 -0.230 DATA CS_STAT_INFO N RMS: 2.009 ppm Count: 37 Average Difference: 0.219 +/- 2.024 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 39 Average Difference: 0.004 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 37 Average Difference: -0.183 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.805 ppm Count: 38 Average Difference: -0.224 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 37 Average Difference: -0.097 +/- 0.902 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 37 Average Difference: -0.051 +/- 0.391 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 174 (E): N 123.201 123.201 120.340 2.861 RESID 174 (E): HA 4.422 4.422 4.610 -0.188 RESID 174 (E): C 176.498 176.498 176.394 0.104 RESID 174 (E): CA 55.987 55.987 56.136 -0.149 RESID 174 (E): CB 30.674 30.674 30.244 0.430 RESID 174 (E): H 8.463 8.463 8.551 -0.088 RESID 175 (L): N 125.204 125.204 122.478 2.726 RESID 175 (L): HA 4.464 4.464 4.224 0.240 RESID 175 (L): C 176.514 176.514 176.184 0.330 RESID 175 (L): CA 55.039 55.039 55.043 -0.004 RESID 175 (L): CB 42.868 42.868 42.216 0.652 RESID 175 (L): H 8.479 8.479 7.795 0.684 RESID 176 (T): N 117.260 117.260 119.305 -2.045 RESID 176 (T): HA 4.430 4.430 4.543 -0.113 RESID 176 (T): C 173.007 173.007 173.569 -0.562 RESID 176 (T): CA 61.148 61.148 61.693 -0.545 RESID 176 (T): CB 70.400 70.400 69.719 0.681 RESID 176 (T): H 8.363 8.363 8.210 0.153 RESID 177 (V): N 124.841 124.841 125.014 -0.173 RESID 177 (V): HA 3.604 3.604 4.000 -0.396 RESID 177 (V): CA 59.318 59.318 57.987 1.331 RESID 177 (V): CB 33.054 33.054 32.135 0.919 RESID 177 (V): H 7.950 7.950 8.077 -0.127 RESID 178 (P): HA 4.797 4.797 4.468 0.329 RESID 178 (P): C 175.813 175.813 176.558 -0.745 RESID 178 (P): CA 60.737 60.737 62.687 -1.950 RESID 178 (P): CB 28.074 28.074 30.379 -2.305 RESID 179 (W): N 125.415 125.415 124.694 0.721 RESID 179 (W): HA 4.179 4.179 4.254 -0.075 RESID 179 (W): C 177.545 177.545 177.556 -0.011 RESID 179 (W): CA 60.702 60.702 60.322 0.380 RESID 179 (W): CB 30.098 30.098 29.218 0.880 RESID 179 (W): H 7.898 7.898 7.940 -0.042 RESID 180 (D): N 117.166 117.166 120.509 -3.343 RESID 180 (D): HA 4.480 4.480 4.434 0.046 RESID 180 (D): C 179.109 179.109 177.636 1.473 RESID 180 (D): CA 57.553 57.553 58.366 -0.813 RESID 180 (D): CB 39.449 39.449 39.964 -0.515 RESID 180 (D): H 8.740 8.740 8.522 0.218 RESID 181 (D): N 121.203 121.203 120.540 0.663 RESID 181 (D): HA 4.493 4.493 4.444 0.049 RESID 181 (D): C 179.288 179.288 178.840 0.448 RESID 181 (D): CA 57.069 57.069 56.986 0.083 RESID 181 (D): CB 40.808 40.808 40.456 0.352 RESID 181 (D): H 7.713 7.713 8.472 -0.759 RESID 182 (I): N 122.718 122.718 120.637 2.081 RESID 182 (I): HA 3.479 3.479 3.670 -0.191 RESID 182 (I): C 176.679 176.679 177.442 -0.763 RESID 182 (I): CA 65.867 65.867 65.210 0.657 RESID 182 (I): CB 37.745 37.745 37.986 -0.241 RESID 182 (I): H 7.979 7.979 8.241 -0.262 RESID 183 (E): N 122.734 122.734 120.912 1.822 RESID 183 (E): HA 3.856 3.856 3.923 -0.067 RESID 183 (E): C 178.061 178.061 178.890 -0.829 RESID 183 (E): CA 61.190 61.190 59.891 1.299 RESID 183 (E): CB 29.306 29.306 29.556 -0.250 RESID 183 (E): H 8.938 8.938 8.297 0.641 RESID 184 (A): N 119.761 119.761 121.459 -1.698 RESID 184 (A): HA 4.022 4.022 4.163 -0.141 RESID 184 (A): C 180.257 180.257 179.758 0.499 RESID 184 (A): CA 55.378 55.378 54.875 0.503 RESID 184 (A): CB 18.118 18.118 18.366 -0.248 RESID 184 (A): H 7.675 7.675 7.909 -0.234 RESID 185 (L): N 120.850 120.850 120.725 0.125 RESID 185 (L): HA 4.168 4.168 4.161 0.007 RESID 185 (L): C 179.866 179.866 178.777 1.089 RESID 185 (L): CA 58.236 58.236 57.918 0.318 RESID 185 (L): CB 41.824 41.824 42.062 -0.238 RESID 185 (L): H 7.563 7.563 7.753 -0.190 RESID 186 (L): N 120.391 120.391 118.812 1.579 RESID 186 (L): HA 3.677 3.677 4.151 -0.474 RESID 186 (L): C 178.449 178.449 179.382 -0.933 RESID 186 (L): CA 57.844 57.844 57.495 0.349 RESID 186 (L): CB 41.641 41.641 40.604 1.037 RESID 186 (L): H 8.633 8.633 8.735 -0.102 RESID 187 (K): N 119.670 119.670 120.828 -1.158 RESID 187 (K): HA 3.778 3.778 4.033 -0.255 RESID 187 (K): C 178.295 178.295 178.316 -0.021 RESID 187 (K): CA 60.595 60.595 60.003 0.592 RESID 187 (K): CB 32.354 32.354 32.398 -0.044 RESID 187 (K): H 8.641 8.641 8.278 0.363 RESID 188 (N): N 115.677 115.677 117.157 -1.480 RESID 188 (N): HA 4.529 4.529 4.478 0.051 RESID 188 (N): C 177.759 177.759 178.567 -0.808 RESID 188 (N): CA 55.888 55.888 56.129 -0.241 RESID 188 (N): CB 38.679 38.679 38.502 0.177 RESID 188 (N): H 7.411 7.411 8.096 -0.685 RESID 189 (N): N 119.819 119.819 117.715 2.104 RESID 189 (N): HA 4.279 4.279 4.460 -0.181 RESID 189 (N): C 176.175 176.175 175.675 0.500 RESID 189 (N): CA 56.664 56.664 55.607 1.057 RESID 189 (N): CB 39.680 39.680 38.593 1.087 RESID 189 (N): H 8.367 8.367 8.239 0.128 RESID 190 (F): N 115.910 115.910 116.807 -0.897 RESID 190 (F): HA 4.960 4.960 4.822 0.138 RESID 190 (F): C 175.606 175.606 174.978 0.628 RESID 190 (F): CA 55.918 55.918 56.128 -0.210 RESID 190 (F): CB 37.143 37.143 38.447 -1.304 RESID 190 (F): H 8.424 8.424 8.005 0.419 RESID 191 (E): N 119.788 119.788 121.616 -1.828 RESID 191 (E): HA 4.003 4.003 4.080 -0.077 RESID 191 (E): C 176.533 176.533 175.971 0.562 RESID 191 (E): CA 57.986 57.986 58.161 -0.175 RESID 191 (E): CB 27.992 27.992 27.306 0.686 RESID 191 (E): H 7.813 7.813 8.030 -0.217 RESID 192 (N): N 111.889 111.889 117.597 -5.708 RESID 192 (N): HA 4.257 4.257 4.749 -0.492 RESID 192 (N): C 174.399 174.399 174.238 0.161 RESID 192 (N): CA 54.532 54.532 54.184 0.348 RESID 192 (N): CB 37.989 37.989 40.278 -2.289 RESID 192 (N): H 9.162 9.162 8.714 0.448 RESID 193 (D): N 118.609 118.609 123.261 -4.652 RESID 193 (D): HA 4.773 4.773 4.982 -0.209 RESID 193 (D): C 175.994 175.994 176.337 -0.343 RESID 193 (D): CA 53.393 53.393 53.153 0.240 RESID 193 (D): CB 40.525 40.525 40.249 0.276 RESID 193 (D): H 7.571 7.571 8.216 -0.645 RESID 194 (Q): N 124.969 124.969 121.443 3.526 RESID 194 (Q): HA 3.947 3.947 4.025 -0.078 RESID 194 (Q): C 178.265 178.265 177.339 0.926 RESID 194 (Q): CA 58.622 58.622 58.521 0.101 RESID 194 (Q): CB 28.410 28.410 28.472 -0.062 RESID 194 (Q): H 8.483 8.483 8.179 0.304 RESID 195 (A): N 122.283 122.283 120.836 1.447 RESID 195 (A): HA 4.118 4.118 4.133 -0.015 RESID 195 (A): C 180.158 180.158 178.806 1.352 RESID 195 (A): CA 55.047 55.047 54.359 0.688 RESID 195 (A): CB 17.990 17.990 18.029 -0.039 RESID 195 (A): H 8.259 8.259 8.331 -0.072 RESID 196 (A): N 122.453 122.453 121.562 0.891 RESID 196 (A): HA 3.885 3.885 3.945 -0.060 RESID 196 (A): C 179.094 179.094 179.106 -0.012 RESID 196 (A): CA 54.761 54.761 54.168 0.593 RESID 196 (A): CB 18.090 18.090 17.816 0.274 RESID 196 (A): H 7.576 7.576 7.461 0.115 RESID 197 (V): N 115.834 115.834 119.157 -3.323 RESID 197 (V): HA 3.262 3.262 3.412 -0.150 RESID 197 (V): C 177.538 177.538 178.143 -0.605 RESID 197 (V): CA 67.330 67.330 67.014 0.316 RESID 197 (V): CB 32.065 32.065 31.434 0.630 RESID 197 (V): H 7.635 7.635 7.765 -0.130 RESID 198 (R): N 117.335 117.335 118.562 -1.227 RESID 198 (R): HA 3.966 3.966 3.925 0.041 RESID 198 (R): C 178.504 178.504 178.804 -0.300 RESID 198 (R): CA 59.205 59.205 60.059 -0.855 RESID 198 (R): CB 29.917 29.917 29.963 -0.046 RESID 198 (R): H 8.022 8.022 7.865 0.157 RESID 199 (Q): N 117.513 117.513 118.008 -0.495 RESID 199 (Q): HA 4.079 4.079 3.976 0.103 RESID 199 (Q): C 179.594 179.594 178.682 0.912 RESID 199 (Q): CA 59.209 59.209 58.917 0.292 RESID 199 (Q): CB 29.186 29.186 28.783 0.403 RESID 199 (Q): H 7.849 7.849 7.834 0.015 RESID 200 (V): N 120.041 120.041 117.066 2.975 RESID 200 (V): HA 3.984 3.984 3.851 0.133 RESID 200 (V): C 177.885 177.885 177.475 0.410 RESID 200 (V): CA 67.197 67.197 65.479 1.718 RESID 200 (V): CB 31.849 31.849 30.988 0.861 RESID 200 (V): H 8.189 8.189 8.288 -0.099 RESID 201 (M): N 118.360 118.360 121.273 -2.913 RESID 201 (M): HA 4.384 4.384 4.182 0.202 RESID 201 (M): C 178.909 178.909 178.109 0.800 RESID 201 (M): CA 56.727 56.727 59.708 -2.981 RESID 201 (M): CB 30.041 30.041 32.471 -2.430 RESID 201 (M): H 8.824 8.824 8.202 0.622 RESID 202 (E): N 117.888 117.888 119.028 -1.140 RESID 202 (E): HA 3.971 3.971 4.200 -0.229 RESID 202 (E): C 179.317 179.317 179.180 0.137 RESID 202 (E): CA 59.753 59.753 58.975 0.778 RESID 202 (E): CB 29.433 29.433 29.273 0.160 RESID 202 (E): H 8.610 8.610 8.270 0.340 RESID 203 (R): N 120.547 120.547 120.899 -0.352 RESID 203 (R): HA 4.137 4.137 4.173 -0.036 RESID 203 (R): C 178.586 178.586 178.847 -0.261 RESID 203 (R): CA 59.981 59.981 59.181 0.800 RESID 203 (R): CB 29.915 29.915 30.326 -0.411 RESID 203 (R): H 7.585 7.585 7.756 -0.171 RESID 204 (L): N 119.246 119.246 120.510 -1.264 RESID 204 (L): HA 4.741 4.741 4.105 0.636 RESID 204 (L): C 180.650 180.650 179.283 1.367 RESID 204 (L): CA 58.247 58.247 58.136 0.111 RESID 204 (L): CB 43.834 43.834 42.000 1.834 RESID 204 (L): H 9.150 9.150 8.469 0.681 RESID 205 (Q): N 117.821 117.821 118.055 -0.234 RESID 205 (Q): HA 3.836 3.836 3.673 0.163 RESID 205 (Q): C 179.341 179.341 178.288 1.053 RESID 205 (Q): CA 59.618 59.618 59.000 0.618 RESID 205 (Q): CB 28.153 28.153 28.052 0.101 RESID 205 (Q): H 8.529 8.529 8.174 0.355 RESID 206 (K): N 122.702 122.702 120.587 2.115 RESID 206 (K): HA 4.176 4.176 3.960 0.216 RESID 206 (K): C 180.260 180.260 179.210 1.050 RESID 206 (K): CA 59.400 59.400 59.353 0.047 RESID 206 (K): CB 32.555 32.555 32.300 0.255 RESID 206 (K): H 8.449 8.449 8.024 0.425 RESID 207 (G): N 108.195 108.195 106.698 1.497 RESID 207 (G): C 175.772 175.772 175.713 0.059 RESID 207 (G): CA 48.776 48.776 46.875 1.901 RESID 207 (G): H 8.980 8.980 8.422 0.557 RESID 208 (W): N 122.252 122.252 122.935 -0.683 RESID 208 (W): HA 4.317 4.317 4.465 -0.148 RESID 208 (W): C 178.892 178.892 177.053 1.839 RESID 208 (W): CA 61.295 61.295 60.461 0.834 RESID 208 (W): CB 30.038 30.038 29.666 0.372 RESID 208 (W): H 8.539 8.539 8.320 0.219 RESID 209 (S): N 111.947 111.947 113.202 -1.255 RESID 209 (S): HA 4.350 4.350 4.395 -0.045 RESID 209 (S): C 175.979 175.979 176.469 -0.490 RESID 209 (S): CA 61.244 61.244 60.741 0.503 RESID 209 (S): CB 63.501 63.501 63.254 0.247 RESID 209 (S): H 7.506 7.506 7.847 -0.341 RESID 210 (L): N 121.081 121.081 121.413 -0.332 RESID 210 (L): HA 4.265 4.265 4.318 -0.053 RESID 210 (L): C 177.971 177.971 178.246 -0.275 RESID 210 (L): CA 56.547 56.547 56.678 -0.131 RESID 210 (L): CB 43.115 43.115 42.313 0.802 RESID 210 (L): H 7.847 7.847 7.731 0.116 RESID 211 (A): N 121.059 121.059 120.835 0.224 RESID 211 (A): HA 4.235 4.235 4.192 0.043 RESID 211 (A): C 174.771 174.771 176.896 -2.125 RESID 211 (A): CA 51.860 51.860 52.496 -0.636 RESID 211 (A): CB 19.824 19.824 18.740 1.084 RESID 211 (A): H 7.805 7.805 7.973 -0.168 N HA C CA CB H RESID 175 (L): 2.726 0.240 0.330 -0.004 0.652 0.684 RESID 176 (T): -2.045 -0.113 -0.562 -0.545 0.681 0.153 RESID 177 (V): -0.173 -0.396 ----- 1.331 0.919 -0.127 RESID 178 (P): ----- 0.329 -0.745 -1.950 -2.305 ----- RESID 179 (W): 0.721 -0.075 -0.011 0.380 0.880 -0.042 RESID 180 (D): -3.343 0.046 1.473 -0.813 -0.515 0.218 RESID 181 (D): 0.663 0.049 0.448 0.083 0.352 -0.759 RESID 182 (I): 2.081 -0.191 -0.763 0.657 -0.241 -0.262 RESID 183 (E): 1.822 -0.067 -0.829 1.299 -0.250 0.641 RESID 184 (A): -1.698 -0.141 0.499 0.503 -0.248 -0.234 RESID 185 (L): 0.125 0.007 1.089 0.318 -0.238 -0.190 RESID 186 (L): 1.579 -0.474 -0.933 0.349 1.037 -0.102 RESID 187 (K): -1.158 -0.255 -0.021 0.592 -0.044 0.363 RESID 188 (N): -1.480 0.051 -0.808 -0.241 0.177 -0.685 RESID 189 (N): 2.104 -0.181 0.500 1.057 1.087 0.128 RESID 190 (F): -0.897 0.138 0.628 -0.210 -1.304 0.419 RESID 191 (E): -1.828 -0.077 0.562 -0.175 0.686 -0.217 RESID 192 (N): -5.708 -0.492 0.161 0.348 -2.289 0.448 RESID 193 (D): -4.652 -0.209 -0.343 0.240 0.276 -0.645 RESID 194 (Q): 3.526 -0.078 0.926 0.101 -0.062 0.304 RESID 195 (A): 1.447 -0.015 1.352 0.688 -0.039 -0.072 RESID 196 (A): 0.891 -0.060 -0.012 0.593 0.274 0.115 RESID 197 (V): -3.323 -0.150 -0.605 0.316 0.630 -0.130 RESID 198 (R): -1.227 0.041 -0.300 -0.855 -0.046 0.157 RESID 199 (Q): -0.495 0.103 0.912 0.292 0.403 0.015 RESID 200 (V): 2.975 0.133 0.410 1.718 0.861 -0.099 RESID 201 (M): -2.913 0.202 0.800 -2.981 -2.430 0.622 RESID 202 (E): -1.140 -0.229 0.137 0.778 0.160 0.340 RESID 203 (R): -0.352 -0.036 -0.261 0.800 -0.411 -0.171 RESID 204 (L): -1.264 0.636 1.367 0.111 1.834 0.681 RESID 205 (Q): -0.234 0.163 1.053 0.618 0.101 0.355 RESID 206 (K): 2.115 0.216 1.050 0.047 0.255 0.425 RESID 207 (G): 1.497 ----- 0.059 1.901 ----- 0.557 RESID 208 (W): -0.683 -0.148 1.839 0.834 0.372 0.219 RESID 209 (S): -1.255 -0.045 -0.490 0.503 0.247 -0.341 RESID 210 (L): -0.332 -0.053 -0.275 -0.131 0.802 0.116 RESID 211 (A): 0.224 0.043 -2.125 -0.636 1.084 -0.168 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 37 Average Difference: 0.239 +/- 2.152 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 39 Average Difference: 0.026 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 37 Average Difference: -0.179 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 38 Average Difference: -0.204 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 37 Average Difference: -0.102 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 37 Average Difference: -0.071 +/- 0.372 ppm