For BMRB entry 25497: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.365 0.136 RESID 143 (S): C 174.327 174.327 172.737 1.590 RESID 143 (S): CA 58.230 58.230 58.149 0.081 RESID 143 (S): CB 64.076 64.076 63.562 0.514 RESID 144 (A): N 126.127 126.127 124.438 1.689 RESID 144 (A): HA 4.328 4.328 4.383 -0.055 RESID 144 (A): C 177.793 177.793 175.807 1.986 RESID 144 (A): CA 52.733 52.733 52.189 0.544 RESID 144 (A): CB 19.039 19.039 20.319 -1.280 RESID 144 (A): H 8.521 8.521 8.114 0.407 RESID 145 (R): N 120.010 120.010 119.128 0.882 RESID 145 (R): HA 4.279 4.279 4.174 0.105 RESID 145 (R): C 176.435 176.435 175.316 1.119 RESID 145 (R): CA 56.209 56.209 56.818 -0.609 RESID 145 (R): CB 30.643 30.643 28.720 1.923 RESID 145 (R): H 8.298 8.298 8.598 -0.300 RESID 146 (E): N 121.796 121.796 119.642 2.154 RESID 146 (E): HA 4.240 4.240 4.322 -0.082 RESID 146 (E): C 176.617 176.617 176.412 0.205 RESID 146 (E): CA 56.707 56.707 56.593 0.114 RESID 146 (E): CB 30.008 30.008 30.296 -0.288 RESID 146 (E): H 8.399 8.399 8.204 0.195 RESID 147 (L): N 122.268 122.268 119.690 2.578 RESID 147 (L): HA 4.316 4.316 5.054 -0.738 RESID 147 (L): C 177.156 177.156 174.978 2.178 RESID 147 (L): CA 55.213 55.213 53.895 1.318 RESID 147 (L): CB 42.229 42.229 45.130 -2.901 RESID 147 (L): H 8.219 8.219 8.535 -0.316 RESID 148 (D): N 120.880 120.880 120.473 0.407 RESID 148 (D): HA 4.631 4.631 5.405 -0.774 RESID 148 (D): C 176.572 176.572 174.220 2.352 RESID 148 (D): CA 54.369 54.369 54.161 0.208 RESID 148 (D): CB 41.162 41.162 43.205 -2.043 RESID 148 (D): H 8.262 8.262 9.093 -0.831 RESID 149 (S): N 116.535 116.535 116.336 0.199 RESID 149 (S): HA 4.478 4.478 4.915 -0.437 RESID 149 (S): C 174.960 174.960 172.417 2.543 RESID 149 (S): CA 58.794 58.794 57.680 1.114 RESID 149 (S): CB 63.605 63.605 64.977 -1.372 RESID 149 (S): H 8.301 8.301 8.612 -0.311 RESID 150 (T): N 115.401 115.401 113.339 2.062 RESID 150 (T): HA 4.288 4.288 4.604 -0.316 RESID 150 (T): C 174.560 174.560 172.443 2.117 RESID 150 (T): CA 62.479 62.479 61.684 0.795 RESID 150 (T): CB 69.582 69.582 69.512 0.070 RESID 150 (T): H 8.226 8.226 7.733 0.493 RESID 151 (Y): N 122.283 122.283 119.478 2.805 RESID 151 (Y): HA 4.495 4.495 5.157 -0.662 RESID 151 (Y): C 175.600 175.600 174.679 0.921 RESID 151 (Y): CA 58.422 58.422 57.556 0.866 RESID 151 (Y): CB 38.691 38.691 41.275 -2.584 RESID 151 (Y): H 8.087 8.087 9.039 -0.952 RESID 152 (E): N 122.693 122.693 120.319 2.374 RESID 152 (E): HA 4.195 4.195 4.548 -0.353 RESID 152 (E): C 175.991 175.991 175.054 0.937 RESID 152 (E): CA 56.443 56.443 55.550 0.893 RESID 152 (E): CB 30.559 30.559 31.464 -0.905 RESID 152 (E): H 8.140 8.140 8.600 -0.460 RESID 153 (E): N 122.225 122.225 121.276 0.949 RESID 153 (E): HA 4.184 4.184 4.714 -0.530 RESID 153 (E): C 176.501 176.501 175.524 0.977 RESID 153 (E): CA 56.672 56.672 56.138 0.534 RESID 153 (E): CB 30.187 30.187 30.856 -0.669 RESID 153 (E): H 8.280 8.280 8.621 -0.341 RESID 154 (K): N 122.537 122.537 123.113 -0.576 RESID 154 (K): HA 4.298 4.298 4.578 -0.280 RESID 154 (K): C 176.541 176.541 174.892 1.649 RESID 154 (K): CA 56.317 56.317 56.139 0.178 RESID 154 (K): CB 32.681 32.681 33.601 -0.920 RESID 154 (K): H 8.311 8.311 8.332 -0.021 RESID 155 (V): N 120.637 120.637 119.645 0.992 RESID 155 (V): HA 4.062 4.062 4.521 -0.459 RESID 155 (V): C 175.756 175.756 174.120 1.636 RESID 155 (V): CA 62.132 62.132 61.348 0.784 RESID 155 (V): CB 32.845 32.845 33.898 -1.053 RESID 155 (V): H 8.032 8.032 8.370 -0.338 RESID 156 (N): N 122.651 122.651 120.182 2.469 RESID 156 (N): HA 4.679 4.679 4.915 -0.236 RESID 156 (N): C 174.685 174.685 174.538 0.147 RESID 156 (N): CA 53.049 53.049 52.369 0.680 RESID 156 (N): CB 38.609 38.609 40.616 -2.007 RESID 156 (N): H 8.477 8.477 8.263 0.214 RESID 157 (R): N 121.783 121.783 116.670 5.113 RESID 157 (R): HA 4.212 4.212 3.940 0.272 RESID 157 (R): C 174.940 174.940 174.448 0.492 RESID 157 (R): CA 55.596 55.596 56.360 -0.764 RESID 157 (R): CB 31.312 31.312 27.935 3.377 RESID 157 (R): H 8.023 8.023 8.698 -0.675 RESID 158 (N): N 120.594 120.594 117.602 2.992 RESID 158 (N): HA 4.675 4.675 4.456 0.219 RESID 158 (N): CA 52.438 52.438 53.440 -1.002 RESID 158 (N): CB 38.000 38.000 37.847 0.153 RESID 158 (N): H 8.405 8.405 8.090 0.315 RESID 159 (Y): N 113.919 113.919 121.982 -8.063 RESID 159 (Y): CA 57.472 57.472 57.197 0.275 RESID 159 (Y): H 7.781 7.781 7.485 0.296 RESID 162 (S): HA 5.914 5.914 5.534 0.380 RESID 162 (S): C 173.659 173.659 172.440 1.219 RESID 162 (S): CA 57.360 57.360 56.762 0.598 RESID 162 (S): CB 65.974 65.974 65.254 0.720 RESID 163 (I): N 113.537 113.537 117.383 -3.846 RESID 163 (I): HA 5.049 5.049 5.036 0.013 RESID 163 (I): C 173.998 173.998 173.095 0.903 RESID 163 (I): CA 59.035 59.035 60.148 -1.113 RESID 163 (I): CB 40.642 40.642 41.737 -1.095 RESID 163 (I): H 8.975 8.975 8.659 0.316 RESID 164 (F): N 123.425 123.425 121.294 2.131 RESID 164 (F): HA 4.933 4.933 5.518 -0.585 RESID 164 (F): C 173.607 173.607 174.711 -1.104 RESID 164 (F): CA 56.523 56.523 56.141 0.382 RESID 164 (F): CB 42.209 42.209 43.370 -1.161 RESID 164 (F): H 9.243 9.243 9.264 -0.021 RESID 165 (V): N 125.968 125.968 117.094 8.874 RESID 165 (V): HA 5.045 5.045 5.139 -0.094 RESID 165 (V): CA 59.252 59.252 60.760 -1.508 RESID 165 (V): CB 34.104 34.104 32.990 1.114 RESID 165 (V): H 8.579 8.579 9.197 -0.618 RESID 167 (N): HA 4.417 4.417 4.876 -0.459 RESID 167 (N): C 175.016 175.016 174.999 0.017 RESID 167 (N): CA 53.515 53.515 52.029 1.486 RESID 167 (N): CB 37.868 37.868 39.793 -1.925 RESID 168 (L): N 113.899 113.899 116.713 -2.814 RESID 168 (L): HA 4.268 4.268 4.518 -0.250 RESID 168 (L): CA 52.958 52.958 53.698 -0.740 RESID 168 (L): CB 43.094 43.094 42.035 1.058 RESID 168 (L): H 7.656 7.656 7.217 0.439 RESID 169 (T): HA 3.961 3.961 4.282 -0.321 RESID 169 (T): CA 60.918 60.918 61.555 -0.637 RESID 169 (T): CB 69.187 69.187 69.781 -0.594 RESID 170 (Y): N 120.291 120.291 126.608 -6.317 RESID 170 (Y): CA 57.571 57.571 58.214 -0.643 RESID 170 (Y): H 8.350 8.350 8.670 -0.320 RESID 171 (D): N 114.303 114.303 119.389 -5.086 RESID 171 (D): HA 4.665 4.665 4.654 0.011 RESID 171 (D): C 176.165 176.165 176.452 -0.287 RESID 171 (D): CA 53.828 53.828 54.940 -1.112 RESID 171 (D): CB 40.825 40.825 41.018 -0.193 RESID 171 (D): H 7.581 7.581 7.444 0.137 RESID 172 (S): N 116.157 116.157 116.127 0.030 RESID 172 (S): HA 4.380 4.380 4.517 -0.137 RESID 172 (S): C 175.420 175.420 174.855 0.565 RESID 172 (S): CA 58.924 58.924 59.068 -0.144 RESID 172 (S): CB 64.675 64.675 63.960 0.715 RESID 172 (S): H 7.221 7.221 7.708 -0.487 RESID 173 (T): N 113.964 113.964 118.195 -4.231 RESID 173 (T): HA 5.038 5.038 4.804 0.234 RESID 173 (T): CA 59.237 59.237 59.279 -0.042 RESID 173 (T): CB 70.154 70.154 69.294 0.860 RESID 173 (T): H 9.254 9.254 8.926 0.328 RESID 174 (P): HA 3.965 3.965 4.202 -0.237 RESID 174 (P): C 178.990 178.990 178.783 0.207 RESID 174 (P): CA 65.827 65.827 65.668 0.159 RESID 174 (P): CB 31.547 31.547 31.871 -0.324 RESID 175 (E): N 119.405 119.405 119.034 0.371 RESID 175 (E): HA 4.016 4.016 4.065 -0.049 RESID 175 (E): C 178.932 178.932 178.828 0.104 RESID 175 (E): CA 60.933 60.933 59.913 1.020 RESID 175 (E): CB 28.356 28.356 29.131 -0.775 RESID 175 (E): H 8.692 8.692 8.776 -0.084 RESID 176 (D): N 120.845 120.845 120.331 0.514 RESID 176 (D): HA 4.492 4.492 4.466 0.026 RESID 176 (D): C 179.823 179.823 178.928 0.895 RESID 176 (D): CA 57.793 57.793 57.353 0.440 RESID 176 (D): CB 41.541 41.541 40.696 0.845 RESID 176 (D): H 7.939 7.939 7.844 0.095 RESID 177 (L): N 118.240 118.240 119.369 -1.129 RESID 177 (L): HA 4.059 4.059 4.235 -0.176 RESID 177 (L): C 178.793 178.793 179.139 -0.346 RESID 177 (L): CA 57.995 57.995 57.723 0.272 RESID 177 (L): CB 42.415 42.415 41.950 0.465 RESID 177 (L): H 7.603 7.603 7.690 -0.087 RESID 178 (T): N 116.861 116.861 117.166 -0.305 RESID 178 (T): HA 3.686 3.686 4.038 -0.352 RESID 178 (T): C 176.966 176.966 176.735 0.231 RESID 178 (T): CA 67.701 67.701 67.541 0.160 RESID 178 (T): CB 68.226 68.226 68.410 -0.184 RESID 178 (T): H 8.617 8.617 8.272 0.345 RESID 179 (E): N 123.029 123.029 120.715 2.314 RESID 179 (E): HA 4.015 4.015 4.081 -0.066 RESID 179 (E): C 178.447 178.447 178.002 0.445 RESID 179 (E): CA 59.742 59.742 58.894 0.848 RESID 179 (E): CB 29.412 29.412 29.561 -0.149 RESID 179 (E): H 8.356 8.356 8.166 0.190 RESID 180 (F): N 118.665 118.665 119.621 -0.956 RESID 180 (F): HA 4.255 4.255 4.188 0.067 RESID 180 (F): C 178.367 178.367 176.978 1.389 RESID 180 (F): CA 61.118 61.118 60.813 0.305 RESID 180 (F): CB 40.514 40.514 39.517 0.997 RESID 180 (F): H 7.705 7.705 7.573 0.132 RESID 181 (F): N 113.185 113.185 118.101 -4.916 RESID 181 (F): HA 4.092 4.092 4.017 0.075 RESID 181 (F): C 177.234 177.234 178.094 -0.860 RESID 181 (F): CA 62.747 62.747 61.098 1.649 RESID 181 (F): CB 38.034 38.034 39.107 -1.073 RESID 181 (F): H 8.564 8.564 8.718 -0.154 RESID 182 (S): N 117.147 117.147 113.771 3.376 RESID 182 (S): HA 5.255 5.255 4.164 1.091 RESID 182 (S): C 174.694 174.694 176.782 -2.088 RESID 182 (S): CA 61.462 61.462 60.477 0.986 RESID 182 (S): CB 63.172 63.172 62.312 0.860 RESID 182 (S): H 8.077 8.077 8.486 -0.409 RESID 183 (Q): N 117.568 117.568 121.215 -3.647 RESID 183 (Q): HA 4.062 4.062 4.179 -0.117 RESID 183 (Q): C 177.453 177.453 177.359 0.094 RESID 183 (Q): CA 58.019 58.019 58.230 -0.211 RESID 183 (Q): CB 29.984 29.984 28.628 1.357 RESID 183 (Q): H 7.163 7.163 7.655 -0.492 RESID 184 (I): N 117.195 117.195 117.084 0.111 RESID 184 (I): HA 4.021 4.021 4.068 -0.047 RESID 184 (I): C 175.303 175.303 176.896 -1.593 RESID 184 (I): CA 60.093 60.093 62.132 -2.039 RESID 184 (I): CB 37.043 37.043 38.235 -1.192 RESID 184 (I): H 7.761 7.761 7.859 -0.098 RESID 185 (G): N 105.572 105.572 108.520 -2.948 RESID 185 (G): C 170.411 170.411 172.533 -2.122 RESID 185 (G): CA 44.473 44.473 45.776 -1.303 RESID 185 (G): H 7.329 7.329 7.473 -0.144 RESID 186 (K): N 117.731 117.731 122.665 -4.934 RESID 186 (K): HA 4.191 4.191 4.531 -0.340 RESID 186 (K): C 176.635 176.635 174.518 2.117 RESID 186 (K): CA 57.459 57.459 55.764 1.695 RESID 186 (K): CB 32.474 32.474 34.616 -2.142 RESID 186 (K): H 8.296 8.296 8.036 0.260 RESID 187 (V): N 127.649 127.649 127.107 0.542 RESID 187 (V): HA 4.080 4.080 3.687 0.393 RESID 187 (V): C 176.724 176.724 176.525 0.199 RESID 187 (V): CA 61.686 61.686 63.092 -1.406 RESID 187 (V): CB 33.542 33.542 31.881 1.661 RESID 187 (V): H 8.725 8.725 8.411 0.314 RESID 188 (V): N 128.482 128.482 125.757 2.725 RESID 188 (V): HA 3.724 3.724 4.235 -0.511 RESID 188 (V): C 176.170 176.170 175.880 0.290 RESID 188 (V): CA 64.359 64.359 63.373 0.986 RESID 188 (V): CB 32.817 32.817 32.743 0.074 RESID 188 (V): H 9.224 9.224 8.890 0.334 RESID 189 (R): N 114.691 114.691 118.506 -3.815 RESID 189 (R): HA 4.453 4.453 4.544 -0.091 RESID 189 (R): C 172.118 172.118 173.900 -1.782 RESID 189 (R): CA 55.276 55.276 55.371 -0.095 RESID 189 (R): CB 32.400 32.400 34.097 -1.697 RESID 189 (R): H 7.221 7.221 7.557 -0.336 RESID 190 (A): N 123.740 123.740 125.283 -1.543 RESID 190 (A): HA 5.090 5.090 5.221 -0.131 RESID 190 (A): C 174.812 174.812 175.833 -1.021 RESID 190 (A): CA 50.800 50.800 49.988 0.812 RESID 190 (A): CB 23.453 23.453 21.718 1.735 RESID 190 (A): H 8.126 8.126 8.442 -0.316 RESID 191 (D): N 117.983 117.983 118.894 -0.911 RESID 191 (D): HA 4.951 4.951 4.899 0.052 RESID 191 (D): C 174.117 174.117 175.286 -1.169 RESID 191 (D): CA 53.379 53.379 54.365 -0.986 RESID 191 (D): CB 45.467 45.467 43.690 1.777 RESID 191 (D): H 8.810 8.810 8.619 0.191 RESID 192 (I): N 119.482 119.482 122.591 -3.109 RESID 192 (I): HA 4.363 4.363 4.318 0.045 RESID 192 (I): C 176.289 176.289 174.783 1.506 RESID 192 (I): CA 57.758 57.758 61.413 -3.655 RESID 192 (I): CB 37.752 37.752 40.203 -2.451 RESID 192 (I): H 8.420 8.420 8.348 0.072 RESID 193 (I): N 128.031 128.031 121.055 6.976 RESID 193 (I): HA 4.103 4.103 4.245 -0.142 RESID 193 (I): CA 61.236 61.236 60.852 0.383 RESID 193 (I): CB 37.317 37.317 37.322 -0.005 RESID 193 (I): H 8.395 8.395 7.839 0.556 RESID 194 (T): N 117.495 117.495 117.087 0.408 RESID 194 (T): HA 5.051 5.051 4.647 0.404 RESID 194 (T): CA 59.175 59.175 60.542 -1.367 RESID 194 (T): CB 71.949 71.949 70.841 1.108 RESID 194 (T): H 8.088 8.088 7.906 0.182 RESID 196 (R): HA 3.921 3.921 4.288 -0.367 RESID 196 (R): CA 56.997 56.997 55.737 1.260 RESID 196 (R): CB 30.689 30.689 31.028 -0.339 RESID 197 (G): N 103.986 103.986 107.539 -3.553 RESID 197 (G): CA 45.040 45.040 45.582 -0.542 RESID 197 (G): H 8.647 8.647 7.842 0.805 RESID 198 (H): N 118.778 118.778 121.789 -3.011 RESID 198 (H): HA 4.805 4.805 4.517 0.288 RESID 198 (H): CA 54.562 54.562 54.777 -0.215 RESID 198 (H): CB 30.115 30.115 27.472 2.643 RESID 198 (H): H 8.028 8.028 8.270 -0.242 RESID 199 (H): HA 4.110 4.110 4.090 0.020 RESID 199 (H): CA 57.666 57.666 56.824 0.842 RESID 199 (H): CB 32.477 32.477 29.322 3.155 RESID 201 (G): C 173.435 173.435 172.880 0.555 RESID 201 (G): CA 46.908 46.908 45.017 1.891 RESID 202 (M): N 114.795 114.795 113.996 0.799 RESID 202 (M): HA 5.253 5.253 5.443 -0.190 RESID 202 (M): C 174.086 174.086 174.107 -0.021 RESID 202 (M): CA 53.424 53.424 54.300 -0.876 RESID 202 (M): CB 37.414 37.414 37.003 0.411 RESID 202 (M): H 7.381 7.381 7.461 -0.080 RESID 203 (G): N 108.519 108.519 107.809 0.710 RESID 203 (G): C 169.939 169.939 172.040 -2.101 RESID 203 (G): CA 45.516 45.516 45.358 0.158 RESID 203 (G): H 8.930 8.930 8.834 0.096 RESID 204 (T): N 109.307 109.307 114.793 -5.486 RESID 204 (T): HA 5.363 5.363 5.091 0.272 RESID 204 (T): C 173.412 173.412 172.991 0.421 RESID 204 (T): CA 59.086 59.086 61.407 -2.321 RESID 204 (T): CB 72.233 72.233 72.207 0.026 RESID 204 (T): H 8.878 8.878 8.702 0.176 RESID 205 (V): N 119.920 119.920 121.894 -1.974 RESID 205 (V): HA 4.198 4.198 4.779 -0.581 RESID 205 (V): C 172.536 172.536 173.959 -1.423 RESID 205 (V): CA 61.308 61.308 61.127 0.181 RESID 205 (V): CB 34.756 34.756 35.763 -1.007 RESID 205 (V): H 8.039 8.039 8.922 -0.883 RESID 206 (E): N 127.799 127.799 123.001 4.798 RESID 206 (E): HA 4.731 4.731 5.254 -0.523 RESID 206 (E): C 175.324 175.324 175.532 -0.208 RESID 206 (E): CA 54.943 54.943 54.770 0.173 RESID 206 (E): CB 32.595 32.595 33.175 -0.580 RESID 206 (E): H 8.622 8.622 9.064 -0.442 RESID 207 (F): N 125.872 125.872 123.552 2.320 RESID 207 (F): HA 5.411 5.411 5.384 0.027 RESID 207 (F): C 175.340 175.340 177.324 -1.984 RESID 207 (F): CA 57.473 57.473 55.828 1.645 RESID 207 (F): CB 41.255 41.255 41.865 -0.610 RESID 207 (F): H 9.010 9.010 9.302 -0.292 RESID 208 (T): N 109.186 109.186 112.028 -2.842 RESID 208 (T): HA 4.275 4.275 4.261 0.014 RESID 208 (T): C 174.237 174.237 174.364 -0.127 RESID 208 (T): CA 63.173 63.173 62.881 0.292 RESID 208 (T): CB 70.987 70.987 69.215 1.772 RESID 208 (T): H 9.736 9.736 8.449 1.287 RESID 209 (N): N 114.673 114.673 118.650 -3.977 RESID 209 (N): HA 4.836 4.836 4.962 -0.126 RESID 209 (N): C 174.245 174.245 174.785 -0.540 RESID 209 (N): CA 52.944 52.944 52.733 0.211 RESID 209 (N): CB 41.333 41.333 42.205 -0.872 RESID 209 (N): H 7.654 7.654 8.047 -0.393 RESID 210 (S): N 113.247 113.247 113.932 -0.685 RESID 210 (S): HA 4.286 4.286 4.835 -0.549 RESID 210 (S): C 176.809 176.809 174.289 2.520 RESID 210 (S): CA 60.490 60.490 58.262 2.228 RESID 210 (S): CB 63.283 63.283 64.473 -1.190 RESID 210 (S): H 8.607 8.607 8.641 -0.034 RESID 211 (D): N 127.074 127.074 119.546 7.528 RESID 211 (D): HA 4.487 4.487 4.681 -0.194 RESID 211 (D): C 178.971 178.971 177.210 1.761 RESID 211 (D): CA 57.524 57.524 55.247 2.277 RESID 211 (D): CB 40.017 40.017 41.846 -1.829 RESID 211 (D): H 8.430 8.430 8.009 0.421 RESID 212 (D): N 121.159 121.159 120.670 0.489 RESID 212 (D): HA 4.016 4.016 4.479 -0.463 RESID 212 (D): C 176.930 176.930 177.507 -0.577 RESID 212 (D): CA 57.047 57.047 56.828 0.220 RESID 212 (D): CB 39.207 39.207 40.305 -1.098 RESID 212 (D): H 8.048 8.048 8.682 -0.634 RESID 213 (V): N 118.979 118.979 118.242 0.737 RESID 213 (V): HA 3.256 3.256 2.912 0.344 RESID 213 (V): C 176.598 176.598 176.519 0.079 RESID 213 (V): CA 66.634 66.634 65.005 1.629 RESID 213 (V): CB 31.517 31.517 31.739 -0.223 RESID 213 (V): H 6.408 6.408 7.751 -1.343 RESID 214 (D): N 117.618 117.618 119.229 -1.611 RESID 214 (D): HA 4.322 4.322 4.423 -0.101 RESID 214 (D): C 179.051 179.051 178.171 0.880 RESID 214 (D): CA 57.621 57.621 57.059 0.562 RESID 214 (D): CB 41.161 41.161 40.971 0.190 RESID 214 (D): H 7.252 7.252 7.678 -0.426 RESID 215 (R): N 118.058 118.058 119.006 -0.948 RESID 215 (R): HA 3.874 3.874 4.034 -0.160 RESID 215 (R): C 178.080 178.080 177.482 0.598 RESID 215 (R): CA 59.778 59.778 58.592 1.186 RESID 215 (R): CB 30.535 30.535 29.992 0.543 RESID 215 (R): H 8.050 8.050 7.624 0.426 RESID 216 (A): N 121.746 121.746 121.098 0.648 RESID 216 (A): HA 4.028 4.028 4.139 -0.111 RESID 216 (A): C 179.582 179.582 179.361 0.221 RESID 216 (A): CA 55.679 55.679 54.572 1.107 RESID 216 (A): CB 19.163 19.163 19.086 0.077 RESID 216 (A): H 8.374 8.374 7.782 0.592 RESID 217 (I): N 118.266 118.266 119.486 -1.220 RESID 217 (I): HA 3.489 3.489 3.935 -0.446 RESID 217 (I): C 178.360 178.360 177.839 0.521 RESID 217 (I): CA 65.847 65.847 64.975 0.872 RESID 217 (I): CB 39.227 39.227 37.787 1.440 RESID 217 (I): H 8.091 8.091 7.469 0.622 RESID 218 (R): N 117.035 117.035 120.193 -3.158 RESID 218 (R): HA 4.056 4.056 4.000 0.056 RESID 218 (R): C 178.981 178.981 177.579 1.402 RESID 218 (R): CA 59.290 59.290 58.727 0.563 RESID 218 (R): CB 30.460 30.460 30.107 0.353 RESID 218 (R): H 8.051 8.051 7.833 0.218 RESID 219 (Q): N 114.358 114.358 114.337 0.021 RESID 219 (Q): HA 4.101 4.101 4.259 -0.158 RESID 219 (Q): C 178.066 178.066 175.387 2.679 RESID 219 (Q): CA 57.782 57.782 55.963 1.819 RESID 219 (Q): CB 29.583 29.583 30.615 -1.032 RESID 219 (Q): H 8.363 8.363 7.818 0.545 RESID 220 (Y): N 113.777 113.777 115.831 -2.054 RESID 220 (Y): HA 5.085 5.085 4.731 0.354 RESID 220 (Y): C 176.227 176.227 174.948 1.279 RESID 220 (Y): CA 57.580 57.580 57.377 0.204 RESID 220 (Y): CB 39.516 39.516 40.491 -0.975 RESID 220 (Y): H 8.256 8.256 7.748 0.508 RESID 221 (D): N 119.689 119.689 121.012 -1.323 RESID 221 (D): HA 4.682 4.682 4.524 0.158 RESID 221 (D): C 178.120 178.120 177.301 0.819 RESID 221 (D): CA 58.312 58.312 56.559 1.753 RESID 221 (D): CB 41.692 41.692 40.979 0.713 RESID 221 (D): H 8.092 8.092 8.010 0.082 RESID 222 (G): N 118.502 118.502 113.418 5.084 RESID 222 (G): C 173.383 173.383 174.064 -0.681 RESID 222 (G): CA 46.114 46.114 44.888 1.226 RESID 222 (G): H 8.719 8.719 8.086 0.633 RESID 223 (A): N 123.071 123.071 124.943 -1.872 RESID 223 (A): HA 4.477 4.477 4.332 0.145 RESID 223 (A): C 175.418 175.418 176.592 -1.174 RESID 223 (A): CA 51.387 51.387 51.759 -0.372 RESID 223 (A): CB 20.259 20.259 18.893 1.366 RESID 223 (A): H 7.985 7.985 7.749 0.236 RESID 224 (F): N 116.971 116.971 123.327 -6.356 RESID 224 (F): HA 4.992 4.992 4.292 0.700 RESID 224 (F): C 175.993 175.993 174.817 1.176 RESID 224 (F): CA 58.217 58.217 59.565 -1.348 RESID 224 (F): CB 40.100 40.100 38.753 1.347 RESID 224 (F): H 8.447 8.447 8.275 0.172 RESID 225 (F): N 125.180 125.180 127.386 -2.206 RESID 225 (F): HA 4.493 4.493 4.619 -0.126 RESID 225 (F): C 174.544 174.544 175.167 -0.623 RESID 225 (F): CA 56.139 56.139 56.920 -0.781 RESID 225 (F): CB 40.938 40.938 41.332 -0.394 RESID 225 (F): H 9.105 9.105 8.700 0.405 RESID 226 (M): N 126.209 126.209 128.738 -2.529 RESID 226 (M): HA 3.454 3.454 3.932 -0.478 RESID 226 (M): C 174.537 174.537 175.146 -0.609 RESID 226 (M): CA 57.597 57.597 56.135 1.462 RESID 226 (M): CB 29.459 29.459 31.177 -1.718 RESID 226 (M): H 9.028 9.028 9.025 0.003 RESID 227 (D): N 109.577 109.577 114.575 -4.998 RESID 227 (D): HA 4.153 4.153 4.353 -0.200 RESID 227 (D): C 174.977 174.977 175.109 -0.132 RESID 227 (D): CA 55.721 55.721 55.717 0.004 RESID 227 (D): CB 39.977 39.977 40.824 -0.847 RESID 227 (D): H 8.292 8.292 8.886 -0.594 RESID 228 (R): N 118.066 118.066 119.060 -0.994 RESID 228 (R): HA 4.593 4.593 4.614 -0.021 RESID 228 (R): C 173.905 173.905 175.023 -1.118 RESID 228 (R): CA 54.376 54.376 54.666 -0.290 RESID 228 (R): CB 33.387 33.387 32.612 0.775 RESID 228 (R): H 7.610 7.610 7.543 0.067 RESID 229 (K): N 122.075 122.075 127.728 -5.653 RESID 229 (K): HA 4.249 4.249 4.014 0.235 RESID 229 (K): C 177.043 177.043 176.552 0.491 RESID 229 (K): CA 55.677 55.677 55.320 0.357 RESID 229 (K): CB 32.146 32.146 31.707 0.438 RESID 229 (K): H 8.348 8.348 8.555 -0.207 RESID 230 (I): N 123.183 123.183 123.145 0.038 RESID 230 (I): HA 4.786 4.786 3.946 0.840 RESID 230 (I): CA 61.410 61.410 61.996 -0.586 RESID 230 (I): CB 40.539 40.539 38.374 2.165 RESID 230 (I): H 8.741 8.741 7.520 1.221 RESID 231 (F): N 118.603 118.603 124.310 -5.707 RESID 231 (F): HA 5.678 5.678 5.392 0.286 RESID 231 (F): CA 54.470 54.470 56.537 -2.067 RESID 231 (F): CB 42.065 42.065 42.189 -0.124 RESID 231 (F): H 7.569 7.569 8.231 -0.662 RESID 232 (V): N 123.454 123.454 122.731 0.723 RESID 232 (V): HA 5.054 5.054 4.955 0.099 RESID 232 (V): C 174.146 174.146 175.720 -1.574 RESID 232 (V): CA 61.131 61.131 60.857 0.274 RESID 232 (V): CB 35.551 35.551 33.627 1.924 RESID 232 (V): H 9.221 9.221 9.886 -0.665 RESID 233 (R): N 122.519 122.519 126.443 -3.924 RESID 233 (R): HA 4.889 4.889 4.809 0.079 RESID 233 (R): C 174.750 174.750 174.955 -0.205 RESID 233 (R): CA 53.555 53.555 53.770 -0.214 RESID 233 (R): CB 34.467 34.467 33.700 0.767 RESID 233 (R): H 9.087 9.087 9.099 -0.012 RESID 234 (Q): N 120.888 120.888 122.635 -1.747 RESID 234 (Q): HA 4.275 4.275 4.275 -0.000 RESID 234 (Q): C 175.617 175.617 175.579 0.038 RESID 234 (Q): CA 57.371 57.371 56.414 0.956 RESID 234 (Q): CB 29.362 29.362 30.044 -0.682 RESID 234 (Q): H 8.928 8.928 8.615 0.313 RESID 235 (D): N 124.925 124.925 122.106 2.819 RESID 235 (D): HA 4.835 4.835 4.554 0.281 RESID 235 (D): CA 53.813 53.813 55.064 -1.251 RESID 235 (D): CB 41.617 41.617 41.598 0.019 RESID 235 (D): H 8.277 8.277 8.156 0.121 N HA C CA CB H RESID 144 (A): 1.689 -0.055 1.986 0.544 -1.280 0.407 RESID 145 (R): 0.882 0.105 1.119 -0.609 1.923 -0.300 RESID 146 (E): 2.154 -0.082 0.205 0.114 -0.288 0.195 RESID 147 (L): 2.578 -0.738 2.178 1.318 -2.901 -0.316 RESID 148 (D): 0.407 -0.774 2.352 0.208 -2.043 -0.831 RESID 149 (S): 0.199 -0.437 2.543 1.114 -1.372 -0.311 RESID 150 (T): 2.062 -0.316 2.117 0.795 0.070 0.493 RESID 151 (Y): 2.805 -0.662 0.921 0.866 -2.584 -0.952 RESID 152 (E): 2.374 -0.353 0.937 0.893 -0.905 -0.460 RESID 153 (E): 0.949 -0.530 0.977 0.534 -0.669 -0.341 RESID 154 (K): -0.576 -0.280 1.649 0.178 -0.920 -0.021 RESID 155 (V): 0.992 -0.459 1.636 0.784 -1.053 -0.338 RESID 156 (N): 2.469 -0.236 0.147 0.680 -2.007 0.214 RESID 157 (R): 5.113 0.272 0.492 -0.764 3.377 -0.675 RESID 158 (N): 2.992 0.219 ----- -1.002 0.153 0.315 RESID 159 (Y): -8.063 ----- ----- 0.275 ----- 0.296 RESID 162 (S): ----- 0.380 1.219 0.598 0.720 ----- RESID 163 (I): -3.846 0.013 0.903 -1.113 -1.095 0.316 RESID 164 (F): 2.131 -0.585 -1.104 0.382 -1.161 -0.021 RESID 165 (V): 8.874 -0.094 ----- -1.508 1.114 -0.618 RESID 167 (N): ----- -0.459 0.017 1.486 -1.925 ----- RESID 168 (L): -2.814 -0.250 ----- -0.740 1.058 0.439 RESID 169 (T): ----- -0.321 ----- -0.637 -0.594 ----- RESID 170 (Y): -6.317 ----- ----- -0.643 ----- -0.320 RESID 171 (D): -5.086 0.011 -0.287 -1.112 -0.193 0.137 RESID 172 (S): 0.030 -0.137 0.565 -0.144 0.715 -0.487 RESID 173 (T): -4.231 0.234 ----- -0.042 0.860 0.328 RESID 174 (P): ----- -0.237 0.207 0.159 -0.324 ----- RESID 175 (E): 0.371 -0.049 0.104 1.020 -0.775 -0.084 RESID 176 (D): 0.514 0.026 0.895 0.440 0.845 0.095 RESID 177 (L): -1.129 -0.176 -0.346 0.272 0.465 -0.087 RESID 178 (T): -0.305 -0.352 0.231 0.160 -0.184 0.345 RESID 179 (E): 2.314 -0.066 0.445 0.848 -0.149 0.190 RESID 180 (F): -0.956 0.067 1.389 0.305 0.997 0.132 RESID 181 (F): -4.916 0.075 -0.860 1.649 -1.073 -0.154 RESID 182 (S): 3.376 1.091 -2.088 0.986 0.860 -0.409 RESID 183 (Q): -3.647 -0.117 0.094 -0.211 1.357 -0.492 RESID 184 (I): 0.111 -0.047 -1.593 -2.039 -1.192 -0.098 RESID 185 (G): -2.948 ----- -2.122 -1.303 ----- -0.144 RESID 186 (K): -4.934 -0.340 2.117 1.695 -2.142 0.260 RESID 187 (V): 0.542 0.393 0.199 -1.406 1.661 0.314 RESID 188 (V): 2.725 -0.511 0.290 0.986 0.074 0.334 RESID 189 (R): -3.815 -0.091 -1.782 -0.095 -1.697 -0.336 RESID 190 (A): -1.543 -0.131 -1.021 0.812 1.735 -0.316 RESID 191 (D): -0.911 0.052 -1.169 -0.986 1.777 0.191 RESID 192 (I): -3.109 0.045 1.506 -3.655 -2.451 0.072 RESID 193 (I): 6.976 -0.142 ----- 0.383 -0.005 0.556 RESID 194 (T): 0.408 0.404 ----- -1.367 1.108 0.182 RESID 196 (R): ----- -0.367 ----- 1.260 -0.339 ----- RESID 197 (G): -3.553 ----- ----- -0.542 ----- 0.805 RESID 198 (H): -3.011 0.288 ----- -0.215 2.643 -0.242 RESID 199 (H): ----- 0.020 ----- 0.842 3.155 ----- RESID 201 (G): ----- ----- 0.555 1.891 ----- ----- RESID 202 (M): 0.799 -0.190 -0.021 -0.876 0.411 -0.080 RESID 203 (G): 0.710 ----- -2.101 0.158 ----- 0.096 RESID 204 (T): -5.486 0.272 0.421 -2.321 0.026 0.176 RESID 205 (V): -1.974 -0.581 -1.423 0.181 -1.007 -0.883 RESID 206 (E): 4.798 -0.523 -0.208 0.173 -0.580 -0.442 RESID 207 (F): 2.320 0.027 -1.984 1.645 -0.610 -0.292 RESID 208 (T): -2.842 0.014 -0.127 0.292 1.772 1.287 RESID 209 (N): -3.977 -0.126 -0.540 0.211 -0.872 -0.393 RESID 210 (S): -0.685 -0.549 2.520 2.228 -1.190 -0.034 RESID 211 (D): 7.528 -0.194 1.761 2.277 -1.829 0.421 RESID 212 (D): 0.489 -0.463 -0.577 0.220 -1.098 -0.634 RESID 213 (V): 0.737 0.344 0.079 1.629 -0.223 -1.343 RESID 214 (D): -1.611 -0.101 0.880 0.562 0.190 -0.426 RESID 215 (R): -0.948 -0.160 0.598 1.186 0.543 0.426 RESID 216 (A): 0.648 -0.111 0.221 1.107 0.077 0.592 RESID 217 (I): -1.220 -0.446 0.521 0.872 1.440 0.622 RESID 218 (R): -3.158 0.056 1.402 0.563 0.353 0.218 RESID 219 (Q): 0.021 -0.158 2.679 1.819 -1.032 0.545 RESID 220 (Y): -2.054 0.354 1.279 0.204 -0.975 0.508 RESID 221 (D): -1.323 0.158 0.819 1.753 0.713 0.082 RESID 222 (G): 5.084 ----- -0.681 1.226 ----- 0.633 RESID 223 (A): -1.872 0.145 -1.174 -0.372 1.366 0.236 RESID 224 (F): -6.356 0.700 1.176 -1.348 1.347 0.172 RESID 225 (F): -2.206 -0.126 -0.623 -0.781 -0.394 0.405 RESID 226 (M): -2.529 -0.478 -0.609 1.462 -1.718 0.003 RESID 227 (D): -4.998 -0.200 -0.132 0.004 -0.847 -0.594 RESID 228 (R): -0.994 -0.021 -1.118 -0.290 0.775 0.067 RESID 229 (K): -5.653 0.235 0.491 0.357 0.438 -0.207 RESID 230 (I): 0.038 0.840 ----- -0.586 2.165 1.221 RESID 231 (F): -5.707 0.286 ----- -2.067 -0.124 -0.662 RESID 232 (V): 0.723 0.099 -1.574 0.274 1.924 -0.665 RESID 233 (R): -3.924 0.079 -0.205 -0.214 0.767 -0.012 RESID 234 (Q): -1.747 -0.000 0.038 0.956 -0.682 0.313 RESID 235 (D): 2.819 0.281 ----- -1.251 0.019 0.121 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 80 Average Difference: 0.553 +/- 3.313 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 90 Average Difference: 0.061 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 72 Average Difference: -0.292 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 88 Average Difference: -0.178 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 81 Average Difference: 0.037 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 80 Average Difference: 0.003 +/- 0.469 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.244 -0.743 RESID 143 (S): C 174.327 174.327 173.661 0.666 RESID 143 (S): CA 58.230 58.230 57.668 0.562 RESID 143 (S): CB 64.076 64.076 65.365 -1.289 RESID 144 (A): N 126.127 126.127 123.730 2.397 RESID 144 (A): HA 4.328 4.328 5.135 -0.807 RESID 144 (A): C 177.793 177.793 175.591 2.202 RESID 144 (A): CA 52.733 52.733 51.399 1.334 RESID 144 (A): CB 19.039 19.039 21.230 -2.191 RESID 144 (A): H 8.521 8.521 8.888 -0.367 RESID 145 (R): N 120.010 120.010 120.640 -0.630 RESID 145 (R): HA 4.279 4.279 4.846 -0.567 RESID 145 (R): C 176.435 176.435 174.411 2.024 RESID 145 (R): CA 56.209 56.209 56.092 0.117 RESID 145 (R): CB 30.643 30.643 32.214 -1.571 RESID 145 (R): H 8.298 8.298 9.232 -0.934 RESID 146 (E): N 121.796 121.796 124.412 -2.616 RESID 146 (E): HA 4.240 4.240 4.795 -0.555 RESID 146 (E): C 176.617 176.617 174.616 2.001 RESID 146 (E): CA 56.707 56.707 55.415 1.292 RESID 146 (E): CB 30.008 30.008 31.547 -1.539 RESID 146 (E): H 8.399 8.399 8.615 -0.216 RESID 147 (L): N 122.268 122.268 119.096 3.172 RESID 147 (L): HA 4.316 4.316 5.182 -0.866 RESID 147 (L): C 177.156 177.156 174.860 2.296 RESID 147 (L): CA 55.213 55.213 54.312 0.901 RESID 147 (L): CB 42.229 42.229 44.140 -1.911 RESID 147 (L): H 8.219 8.219 9.045 -0.826 RESID 148 (D): N 120.880 120.880 118.378 2.502 RESID 148 (D): HA 4.631 4.631 5.436 -0.805 RESID 148 (D): C 176.572 176.572 174.398 2.174 RESID 148 (D): CA 54.369 54.369 53.618 0.751 RESID 148 (D): CB 41.162 41.162 42.607 -1.445 RESID 148 (D): H 8.262 8.262 8.986 -0.724 RESID 149 (S): N 116.535 116.535 115.575 0.960 RESID 149 (S): HA 4.478 4.478 4.870 -0.392 RESID 149 (S): C 174.960 174.960 173.081 1.879 RESID 149 (S): CA 58.794 58.794 58.687 0.107 RESID 149 (S): CB 63.605 63.605 64.335 -0.730 RESID 149 (S): H 8.301 8.301 8.725 -0.424 RESID 150 (T): N 115.401 115.401 115.561 -0.160 RESID 150 (T): HA 4.288 4.288 4.767 -0.479 RESID 150 (T): C 174.560 174.560 173.172 1.388 RESID 150 (T): CA 62.479 62.479 62.068 0.411 RESID 150 (T): CB 69.582 69.582 70.008 -0.426 RESID 150 (T): H 8.226 8.226 8.267 -0.041 RESID 151 (Y): N 122.283 122.283 119.815 2.468 RESID 151 (Y): HA 4.495 4.495 5.383 -0.888 RESID 151 (Y): C 175.600 175.600 173.788 1.812 RESID 151 (Y): CA 58.422 58.422 56.958 1.464 RESID 151 (Y): CB 38.691 38.691 40.235 -1.544 RESID 151 (Y): H 8.087 8.087 8.926 -0.839 RESID 152 (E): N 122.693 122.693 120.521 2.172 RESID 152 (E): HA 4.195 4.195 4.992 -0.797 RESID 152 (E): C 175.991 175.991 174.492 1.499 RESID 152 (E): CA 56.443 56.443 55.359 1.084 RESID 152 (E): CB 30.559 30.559 32.874 -2.315 RESID 152 (E): H 8.140 8.140 8.913 -0.773 RESID 153 (E): N 122.225 122.225 120.947 1.278 RESID 153 (E): HA 4.184 4.184 4.793 -0.609 RESID 153 (E): C 176.501 176.501 174.396 2.105 RESID 153 (E): CA 56.672 56.672 55.861 0.811 RESID 153 (E): CB 30.187 30.187 32.022 -1.835 RESID 153 (E): H 8.280 8.280 8.755 -0.475 RESID 154 (K): N 122.537 122.537 126.491 -3.954 RESID 154 (K): HA 4.298 4.298 4.594 -0.296 RESID 154 (K): C 176.541 176.541 174.182 2.359 RESID 154 (K): CA 56.317 56.317 56.770 -0.452 RESID 154 (K): CB 32.681 32.681 33.798 -1.117 RESID 154 (K): H 8.311 8.311 8.437 -0.126 RESID 155 (V): N 120.637 120.637 123.371 -2.734 RESID 155 (V): HA 4.062 4.062 4.285 -0.223 RESID 155 (V): C 175.756 175.756 174.131 1.625 RESID 155 (V): CA 62.132 62.132 62.442 -0.310 RESID 155 (V): CB 32.845 32.845 34.480 -1.635 RESID 155 (V): H 8.032 8.032 8.463 -0.431 RESID 156 (N): N 122.651 122.651 123.221 -0.570 RESID 156 (N): HA 4.679 4.679 4.995 -0.316 RESID 156 (N): C 174.685 174.685 174.133 0.552 RESID 156 (N): CA 53.049 53.049 52.585 0.464 RESID 156 (N): CB 38.609 38.609 40.110 -1.501 RESID 156 (N): H 8.477 8.477 8.430 0.047 RESID 157 (R): N 121.783 121.783 121.012 0.771 RESID 157 (R): HA 4.212 4.212 4.613 -0.401 RESID 157 (R): C 174.940 174.940 175.929 -0.989 RESID 157 (R): CA 55.596 55.596 55.484 0.112 RESID 157 (R): CB 31.312 31.312 32.170 -0.858 RESID 157 (R): H 8.023 8.023 8.754 -0.731 RESID 158 (N): N 120.594 120.594 119.769 0.825 RESID 158 (N): HA 4.675 4.675 4.395 0.280 RESID 158 (N): CA 52.438 52.438 53.945 -1.507 RESID 158 (N): CB 38.000 38.000 38.462 -0.462 RESID 158 (N): H 8.405 8.405 8.620 -0.215 RESID 159 (Y): N 113.919 113.919 117.870 -3.951 RESID 159 (Y): CA 57.472 57.472 56.276 1.196 RESID 159 (Y): H 7.781 7.781 7.675 0.106 RESID 162 (S): HA 5.914 5.914 5.272 0.642 RESID 162 (S): C 173.659 173.659 172.409 1.250 RESID 162 (S): CA 57.360 57.360 57.225 0.135 RESID 162 (S): CB 65.974 65.974 66.095 -0.121 RESID 163 (I): N 113.537 113.537 114.975 -1.438 RESID 163 (I): HA 5.049 5.049 4.952 0.097 RESID 163 (I): C 173.998 173.998 173.413 0.585 RESID 163 (I): CA 59.035 59.035 59.672 -0.637 RESID 163 (I): CB 40.642 40.642 41.925 -1.283 RESID 163 (I): H 8.975 8.975 8.304 0.671 RESID 164 (F): N 123.425 123.425 121.124 2.301 RESID 164 (F): HA 4.933 4.933 5.181 -0.248 RESID 164 (F): C 173.607 173.607 174.848 -1.241 RESID 164 (F): CA 56.523 56.523 56.209 0.314 RESID 164 (F): CB 42.209 42.209 41.093 1.116 RESID 164 (F): H 9.243 9.243 9.097 0.146 RESID 165 (V): N 125.968 125.968 123.658 2.310 RESID 165 (V): HA 5.045 5.045 4.572 0.473 RESID 165 (V): CA 59.252 59.252 62.137 -2.885 RESID 165 (V): CB 34.104 34.104 31.388 2.716 RESID 165 (V): H 8.579 8.579 9.176 -0.597 RESID 167 (N): HA 4.417 4.417 4.906 -0.489 RESID 167 (N): C 175.016 175.016 174.400 0.616 RESID 167 (N): CA 53.515 53.515 52.720 0.795 RESID 167 (N): CB 37.868 37.868 39.722 -1.854 RESID 168 (L): N 113.899 113.899 116.009 -2.110 RESID 168 (L): HA 4.268 4.268 4.327 -0.059 RESID 168 (L): CA 52.958 52.958 53.464 -0.506 RESID 168 (L): CB 43.094 43.094 41.730 1.363 RESID 168 (L): H 7.656 7.656 7.444 0.212 RESID 169 (T): HA 3.961 3.961 4.200 -0.239 RESID 169 (T): CA 60.918 60.918 62.456 -1.538 RESID 169 (T): CB 69.187 69.187 68.949 0.238 RESID 170 (Y): N 120.291 120.291 125.683 -5.392 RESID 170 (Y): CA 57.571 57.571 59.316 -1.745 RESID 170 (Y): H 8.350 8.350 8.376 -0.026 RESID 171 (D): N 114.303 114.303 118.054 -3.751 RESID 171 (D): HA 4.665 4.665 4.624 0.041 RESID 171 (D): C 176.165 176.165 176.689 -0.524 RESID 171 (D): CA 53.828 53.828 54.698 -0.870 RESID 171 (D): CB 40.825 40.825 41.086 -0.261 RESID 171 (D): H 7.581 7.581 8.041 -0.460 RESID 172 (S): N 116.157 116.157 115.612 0.545 RESID 172 (S): HA 4.380 4.380 4.362 0.018 RESID 172 (S): C 175.420 175.420 175.222 0.198 RESID 172 (S): CA 58.924 58.924 59.502 -0.578 RESID 172 (S): CB 64.675 64.675 63.889 0.786 RESID 172 (S): H 7.221 7.221 7.907 -0.686 RESID 173 (T): N 113.964 113.964 119.311 -5.347 RESID 173 (T): HA 5.038 5.038 4.689 0.349 RESID 173 (T): CA 59.237 59.237 60.107 -0.870 RESID 173 (T): CB 70.154 70.154 68.463 1.691 RESID 173 (T): H 9.254 9.254 9.267 -0.013 RESID 174 (P): HA 3.965 3.965 4.358 -0.393 RESID 174 (P): C 178.990 178.990 178.548 0.442 RESID 174 (P): CA 65.827 65.827 65.096 0.731 RESID 174 (P): CB 31.547 31.547 31.955 -0.408 RESID 175 (E): N 119.405 119.405 119.711 -0.306 RESID 175 (E): HA 4.016 4.016 4.114 -0.098 RESID 175 (E): C 178.932 178.932 178.588 0.344 RESID 175 (E): CA 60.933 60.933 59.914 1.019 RESID 175 (E): CB 28.356 28.356 29.452 -1.096 RESID 175 (E): H 8.692 8.692 8.809 -0.117 RESID 176 (D): N 120.845 120.845 119.623 1.222 RESID 176 (D): HA 4.492 4.492 4.468 0.024 RESID 176 (D): C 179.823 179.823 178.927 0.896 RESID 176 (D): CA 57.793 57.793 57.877 -0.084 RESID 176 (D): CB 41.541 41.541 40.786 0.755 RESID 176 (D): H 7.939 7.939 8.148 -0.209 RESID 177 (L): N 118.240 118.240 120.003 -1.763 RESID 177 (L): HA 4.059 4.059 4.239 -0.180 RESID 177 (L): C 178.793 178.793 179.209 -0.416 RESID 177 (L): CA 57.995 57.995 57.912 0.083 RESID 177 (L): CB 42.415 42.415 41.978 0.437 RESID 177 (L): H 7.603 7.603 7.484 0.119 RESID 178 (T): N 116.861 116.861 116.164 0.697 RESID 178 (T): HA 3.686 3.686 4.016 -0.330 RESID 178 (T): C 176.966 176.966 176.395 0.571 RESID 178 (T): CA 67.701 67.701 67.668 0.033 RESID 178 (T): CB 68.226 68.226 68.269 -0.043 RESID 178 (T): H 8.617 8.617 8.409 0.208 RESID 179 (E): N 123.029 123.029 122.326 0.703 RESID 179 (E): HA 4.015 4.015 4.069 -0.054 RESID 179 (E): C 178.447 178.447 178.940 -0.493 RESID 179 (E): CA 59.742 59.742 59.407 0.335 RESID 179 (E): CB 29.412 29.412 29.644 -0.232 RESID 179 (E): H 8.356 8.356 8.245 0.111 RESID 180 (F): N 118.665 118.665 121.586 -2.921 RESID 180 (F): HA 4.255 4.255 4.078 0.177 RESID 180 (F): C 178.367 178.367 177.328 1.039 RESID 180 (F): CA 61.118 61.118 61.364 -0.246 RESID 180 (F): CB 40.514 40.514 39.042 1.472 RESID 180 (F): H 7.705 7.705 7.900 -0.195 RESID 181 (F): N 113.185 113.185 116.695 -3.510 RESID 181 (F): HA 4.092 4.092 4.159 -0.067 RESID 181 (F): C 177.234 177.234 177.749 -0.515 RESID 181 (F): CA 62.747 62.747 60.341 2.406 RESID 181 (F): CB 38.034 38.034 38.803 -0.769 RESID 181 (F): H 8.564 8.564 8.905 -0.341 RESID 182 (S): N 117.147 117.147 115.707 1.440 RESID 182 (S): HA 5.255 5.255 4.126 1.129 RESID 182 (S): C 174.694 174.694 176.816 -2.122 RESID 182 (S): CA 61.462 61.462 61.663 -0.201 RESID 182 (S): CB 63.172 63.172 62.369 0.803 RESID 182 (S): H 8.077 8.077 8.456 -0.379 RESID 183 (Q): N 117.568 117.568 121.022 -3.454 RESID 183 (Q): HA 4.062 4.062 4.235 -0.173 RESID 183 (Q): C 177.453 177.453 177.430 0.023 RESID 183 (Q): CA 58.019 58.019 57.948 0.071 RESID 183 (Q): CB 29.984 29.984 28.669 1.315 RESID 183 (Q): H 7.163 7.163 7.532 -0.369 RESID 184 (I): N 117.195 117.195 116.648 0.547 RESID 184 (I): HA 4.021 4.021 4.194 -0.173 RESID 184 (I): C 175.303 175.303 176.784 -1.481 RESID 184 (I): CA 60.093 60.093 61.370 -1.277 RESID 184 (I): CB 37.043 37.043 38.306 -1.263 RESID 184 (I): H 7.761 7.761 7.756 0.005 RESID 185 (G): N 105.572 105.572 109.534 -3.962 RESID 185 (G): C 170.411 170.411 172.907 -2.496 RESID 185 (G): CA 44.473 44.473 45.644 -1.171 RESID 185 (G): H 7.329 7.329 7.627 -0.298 RESID 186 (K): N 117.731 117.731 120.893 -3.162 RESID 186 (K): HA 4.191 4.191 4.576 -0.385 RESID 186 (K): C 176.635 176.635 173.948 2.687 RESID 186 (K): CA 57.459 57.459 56.046 1.413 RESID 186 (K): CB 32.474 32.474 35.874 -3.400 RESID 186 (K): H 8.296 8.296 8.139 0.157 RESID 187 (V): N 127.649 127.649 124.394 3.255 RESID 187 (V): HA 4.080 4.080 3.772 0.308 RESID 187 (V): C 176.724 176.724 174.994 1.730 RESID 187 (V): CA 61.686 61.686 61.063 0.623 RESID 187 (V): CB 33.542 33.542 33.962 -0.420 RESID 187 (V): H 8.725 8.725 8.324 0.401 RESID 188 (V): N 128.482 128.482 127.104 1.378 RESID 188 (V): HA 3.724 3.724 4.235 -0.511 RESID 188 (V): C 176.170 176.170 175.457 0.713 RESID 188 (V): CA 64.359 64.359 63.456 0.903 RESID 188 (V): CB 32.817 32.817 33.046 -0.229 RESID 188 (V): H 9.224 9.224 8.902 0.322 RESID 189 (R): N 114.691 114.691 117.525 -2.834 RESID 189 (R): HA 4.453 4.453 4.634 -0.181 RESID 189 (R): C 172.118 172.118 173.902 -1.784 RESID 189 (R): CA 55.276 55.276 55.370 -0.094 RESID 189 (R): CB 32.400 32.400 34.641 -2.241 RESID 189 (R): H 7.221 7.221 7.445 -0.224 RESID 190 (A): N 123.740 123.740 123.522 0.218 RESID 190 (A): HA 5.090 5.090 5.243 -0.153 RESID 190 (A): C 174.812 174.812 175.693 -0.881 RESID 190 (A): CA 50.800 50.800 51.307 -0.507 RESID 190 (A): CB 23.453 23.453 21.939 1.514 RESID 190 (A): H 8.126 8.126 8.367 -0.241 RESID 191 (D): N 117.983 117.983 120.702 -2.719 RESID 191 (D): HA 4.951 4.951 4.941 0.010 RESID 191 (D): C 174.117 174.117 174.085 0.032 RESID 191 (D): CA 53.379 53.379 53.798 -0.419 RESID 191 (D): CB 45.467 45.467 44.601 0.866 RESID 191 (D): H 8.810 8.810 9.039 -0.229 RESID 192 (I): N 119.482 119.482 121.943 -2.461 RESID 192 (I): HA 4.363 4.363 4.840 -0.477 RESID 192 (I): C 176.289 176.289 175.279 1.010 RESID 192 (I): CA 57.758 57.758 60.130 -2.373 RESID 192 (I): CB 37.752 37.752 41.181 -3.429 RESID 192 (I): H 8.420 8.420 8.334 0.086 RESID 193 (I): N 128.031 128.031 129.400 -1.369 RESID 193 (I): HA 4.103 4.103 4.324 -0.221 RESID 193 (I): CA 61.236 61.236 60.739 0.497 RESID 193 (I): CB 37.317 37.317 37.224 0.093 RESID 193 (I): H 8.395 8.395 9.125 -0.730 RESID 194 (T): N 117.495 117.495 121.582 -4.087 RESID 194 (T): HA 5.051 5.051 4.663 0.388 RESID 194 (T): CA 59.175 59.175 61.486 -2.311 RESID 194 (T): CB 71.949 71.949 70.392 1.557 RESID 194 (T): H 8.088 8.088 8.178 -0.090 RESID 196 (R): HA 3.921 3.921 4.248 -0.327 RESID 196 (R): CA 56.997 56.997 56.861 0.136 RESID 196 (R): CB 30.689 30.689 30.359 0.330 RESID 197 (G): N 103.986 103.986 104.627 -0.641 RESID 197 (G): CA 45.040 45.040 44.702 0.338 RESID 197 (G): H 8.647 8.647 7.658 0.989 RESID 198 (H): N 118.778 118.778 117.074 1.704 RESID 198 (H): HA 4.805 4.805 4.156 0.649 RESID 198 (H): CA 54.562 54.562 56.488 -1.926 RESID 198 (H): CB 30.115 30.115 29.660 0.455 RESID 198 (H): H 8.028 8.028 8.238 -0.210 RESID 199 (H): HA 4.110 4.110 4.309 -0.199 RESID 199 (H): CA 57.666 57.666 58.200 -0.534 RESID 199 (H): CB 32.477 32.477 29.503 2.974 RESID 201 (G): C 173.435 173.435 174.816 -1.381 RESID 201 (G): CA 46.908 46.908 45.211 1.697 RESID 202 (M): N 114.795 114.795 120.838 -6.043 RESID 202 (M): HA 5.253 5.253 4.617 0.636 RESID 202 (M): C 174.086 174.086 175.881 -1.795 RESID 202 (M): CA 53.424 53.424 56.305 -2.881 RESID 202 (M): CB 37.414 37.414 33.500 3.914 RESID 202 (M): H 7.381 7.381 7.791 -0.410 RESID 203 (G): N 108.519 108.519 109.510 -0.991 RESID 203 (G): C 169.939 169.939 172.635 -2.696 RESID 203 (G): CA 45.516 45.516 44.033 1.483 RESID 203 (G): H 8.930 8.930 8.748 0.182 RESID 204 (T): N 109.307 109.307 114.621 -5.314 RESID 204 (T): HA 5.363 5.363 5.358 0.005 RESID 204 (T): C 173.412 173.412 173.252 0.160 RESID 204 (T): CA 59.086 59.086 60.349 -1.264 RESID 204 (T): CB 72.233 72.233 72.529 -0.296 RESID 204 (T): H 8.878 8.878 9.082 -0.204 RESID 205 (V): N 119.920 119.920 120.590 -0.670 RESID 205 (V): HA 4.198 4.198 4.715 -0.517 RESID 205 (V): C 172.536 172.536 173.372 -0.836 RESID 205 (V): CA 61.308 61.308 61.749 -0.441 RESID 205 (V): CB 34.756 34.756 36.425 -1.669 RESID 205 (V): H 8.039 8.039 8.104 -0.065 RESID 206 (E): N 127.799 127.799 123.856 3.943 RESID 206 (E): HA 4.731 4.731 4.841 -0.110 RESID 206 (E): C 175.324 175.324 174.678 0.646 RESID 206 (E): CA 54.943 54.943 54.387 0.556 RESID 206 (E): CB 32.595 32.595 33.249 -0.654 RESID 206 (E): H 8.622 8.622 8.853 -0.231 RESID 207 (F): N 125.872 125.872 124.298 1.574 RESID 207 (F): HA 5.411 5.411 4.965 0.446 RESID 207 (F): C 175.340 175.340 177.091 -1.751 RESID 207 (F): CA 57.473 57.473 56.233 1.240 RESID 207 (F): CB 41.255 41.255 42.013 -0.758 RESID 207 (F): H 9.010 9.010 8.721 0.289 RESID 208 (T): N 109.186 109.186 113.251 -4.065 RESID 208 (T): HA 4.275 4.275 4.274 0.001 RESID 208 (T): C 174.237 174.237 174.734 -0.497 RESID 208 (T): CA 63.173 63.173 63.692 -0.519 RESID 208 (T): CB 70.987 70.987 69.370 1.617 RESID 208 (T): H 9.736 9.736 8.828 0.908 RESID 209 (N): N 114.673 114.673 117.292 -2.619 RESID 209 (N): HA 4.836 4.836 5.132 -0.296 RESID 209 (N): C 174.245 174.245 174.713 -0.468 RESID 209 (N): CA 52.944 52.944 52.693 0.251 RESID 209 (N): CB 41.333 41.333 41.694 -0.360 RESID 209 (N): H 7.654 7.654 7.840 -0.186 RESID 210 (S): N 113.247 113.247 113.959 -0.712 RESID 210 (S): HA 4.286 4.286 5.037 -0.751 RESID 210 (S): C 176.809 176.809 175.530 1.279 RESID 210 (S): CA 60.490 60.490 59.096 1.394 RESID 210 (S): CB 63.283 63.283 64.591 -1.308 RESID 210 (S): H 8.607 8.607 8.236 0.371 RESID 211 (D): N 127.074 127.074 121.896 5.178 RESID 211 (D): HA 4.487 4.487 4.334 0.153 RESID 211 (D): C 178.971 178.971 177.519 1.452 RESID 211 (D): CA 57.524 57.524 57.387 0.137 RESID 211 (D): CB 40.017 40.017 40.631 -0.614 RESID 211 (D): H 8.430 8.430 8.968 -0.538 RESID 212 (D): N 121.159 121.159 117.536 3.623 RESID 212 (D): HA 4.016 4.016 4.452 -0.436 RESID 212 (D): C 176.930 176.930 178.101 -1.171 RESID 212 (D): CA 57.047 57.047 56.628 0.419 RESID 212 (D): CB 39.207 39.207 39.832 -0.625 RESID 212 (D): H 8.048 8.048 8.787 -0.739 RESID 213 (V): N 118.979 118.979 120.374 -1.395 RESID 213 (V): HA 3.256 3.256 3.188 0.068 RESID 213 (V): C 176.598 176.598 177.573 -0.975 RESID 213 (V): CA 66.634 66.634 65.770 0.864 RESID 213 (V): CB 31.517 31.517 31.400 0.117 RESID 213 (V): H 6.408 6.408 7.493 -1.085 RESID 214 (D): N 117.618 117.618 119.784 -2.166 RESID 214 (D): HA 4.322 4.322 4.424 -0.102 RESID 214 (D): C 179.051 179.051 178.182 0.869 RESID 214 (D): CA 57.621 57.621 57.206 0.415 RESID 214 (D): CB 41.161 41.161 41.089 0.072 RESID 214 (D): H 7.252 7.252 7.579 -0.327 RESID 215 (R): N 118.058 118.058 119.354 -1.296 RESID 215 (R): HA 3.874 3.874 4.009 -0.135 RESID 215 (R): C 178.080 178.080 177.827 0.253 RESID 215 (R): CA 59.778 59.778 58.680 1.098 RESID 215 (R): CB 30.535 30.535 30.087 0.448 RESID 215 (R): H 8.050 8.050 7.457 0.593 RESID 216 (A): N 121.746 121.746 121.391 0.355 RESID 216 (A): HA 4.028 4.028 4.104 -0.076 RESID 216 (A): C 179.582 179.582 179.524 0.058 RESID 216 (A): CA 55.679 55.679 54.737 0.942 RESID 216 (A): CB 19.163 19.163 18.808 0.355 RESID 216 (A): H 8.374 8.374 7.793 0.581 RESID 217 (I): N 118.266 118.266 119.154 -0.888 RESID 217 (I): HA 3.489 3.489 4.057 -0.568 RESID 217 (I): C 178.360 178.360 177.741 0.619 RESID 217 (I): CA 65.847 65.847 64.163 1.684 RESID 217 (I): CB 39.227 39.227 37.765 1.462 RESID 217 (I): H 8.091 8.091 7.488 0.603 RESID 218 (R): N 117.035 117.035 119.683 -2.648 RESID 218 (R): HA 4.056 4.056 4.048 0.008 RESID 218 (R): C 178.981 178.981 177.640 1.341 RESID 218 (R): CA 59.290 59.290 58.070 1.220 RESID 218 (R): CB 30.460 30.460 29.529 0.931 RESID 218 (R): H 8.051 8.051 7.708 0.343 RESID 219 (Q): N 114.358 114.358 115.199 -0.841 RESID 219 (Q): HA 4.101 4.101 4.197 -0.096 RESID 219 (Q): C 178.066 178.066 176.347 1.719 RESID 219 (Q): CA 57.782 57.782 56.104 1.678 RESID 219 (Q): CB 29.583 29.583 29.091 0.492 RESID 219 (Q): H 8.363 8.363 7.865 0.498 RESID 220 (Y): N 113.777 113.777 115.831 -2.054 RESID 220 (Y): HA 5.085 5.085 4.777 0.308 RESID 220 (Y): C 176.227 176.227 175.478 0.749 RESID 220 (Y): CA 57.580 57.580 56.821 0.759 RESID 220 (Y): CB 39.516 39.516 40.316 -0.799 RESID 220 (Y): H 8.256 8.256 7.421 0.835 RESID 221 (D): N 119.689 119.689 121.046 -1.357 RESID 221 (D): HA 4.682 4.682 4.578 0.104 RESID 221 (D): C 178.120 178.120 177.625 0.495 RESID 221 (D): CA 58.312 58.312 56.422 1.890 RESID 221 (D): CB 41.692 41.692 41.092 0.601 RESID 221 (D): H 8.092 8.092 8.037 0.055 RESID 222 (G): N 118.502 118.502 114.115 4.387 RESID 222 (G): C 173.383 173.383 174.125 -0.742 RESID 222 (G): CA 46.114 46.114 44.960 1.154 RESID 222 (G): H 8.719 8.719 8.760 -0.041 RESID 223 (A): N 123.071 123.071 125.167 -2.096 RESID 223 (A): HA 4.477 4.477 4.352 0.125 RESID 223 (A): C 175.418 175.418 176.778 -1.360 RESID 223 (A): CA 51.387 51.387 51.977 -0.590 RESID 223 (A): CB 20.259 20.259 18.968 1.291 RESID 223 (A): H 7.985 7.985 7.823 0.162 RESID 224 (F): N 116.971 116.971 124.068 -7.097 RESID 224 (F): HA 4.992 4.992 4.213 0.779 RESID 224 (F): C 175.993 175.993 175.112 0.881 RESID 224 (F): CA 58.217 58.217 60.003 -1.786 RESID 224 (F): CB 40.100 40.100 38.826 1.274 RESID 224 (F): H 8.447 8.447 8.325 0.122 RESID 225 (F): N 125.180 125.180 126.460 -1.280 RESID 225 (F): HA 4.493 4.493 4.669 -0.176 RESID 225 (F): C 174.544 174.544 174.569 -0.025 RESID 225 (F): CA 56.139 56.139 57.450 -1.311 RESID 225 (F): CB 40.938 40.938 41.657 -0.719 RESID 225 (F): H 9.105 9.105 8.964 0.141 RESID 226 (M): N 126.209 126.209 125.127 1.082 RESID 226 (M): HA 3.454 3.454 3.983 -0.529 RESID 226 (M): C 174.537 174.537 175.014 -0.477 RESID 226 (M): CA 57.597 57.597 56.512 1.085 RESID 226 (M): CB 29.459 29.459 31.086 -1.627 RESID 226 (M): H 9.028 9.028 8.975 0.053 RESID 227 (D): N 109.577 109.577 112.389 -2.812 RESID 227 (D): HA 4.153 4.153 4.500 -0.347 RESID 227 (D): C 174.977 174.977 175.346 -0.369 RESID 227 (D): CA 55.721 55.721 55.515 0.206 RESID 227 (D): CB 39.977 39.977 40.092 -0.115 RESID 227 (D): H 8.292 8.292 8.763 -0.471 RESID 228 (R): N 118.066 118.066 120.772 -2.706 RESID 228 (R): HA 4.593 4.593 4.518 0.075 RESID 228 (R): C 173.905 173.905 174.497 -0.592 RESID 228 (R): CA 54.376 54.376 55.048 -0.672 RESID 228 (R): CB 33.387 33.387 32.974 0.413 RESID 228 (R): H 7.610 7.610 7.571 0.039 RESID 229 (K): N 122.075 122.075 126.068 -3.993 RESID 229 (K): HA 4.249 4.249 3.932 0.317 RESID 229 (K): C 177.043 177.043 176.167 0.876 RESID 229 (K): CA 55.677 55.677 54.896 0.781 RESID 229 (K): CB 32.146 32.146 29.957 2.189 RESID 229 (K): H 8.348 8.348 8.232 0.116 RESID 230 (I): N 123.183 123.183 119.790 3.393 RESID 230 (I): HA 4.786 4.786 3.750 1.036 RESID 230 (I): CA 61.410 61.410 62.130 -0.720 RESID 230 (I): CB 40.539 40.539 38.168 2.371 RESID 230 (I): H 8.741 8.741 8.028 0.713 RESID 231 (F): N 118.603 118.603 123.333 -4.730 RESID 231 (F): HA 5.678 5.678 5.530 0.148 RESID 231 (F): CA 54.470 54.470 55.549 -1.079 RESID 231 (F): CB 42.065 42.065 42.082 -0.017 RESID 231 (F): H 7.569 7.569 8.155 -0.586 RESID 232 (V): N 123.454 123.454 120.536 2.918 RESID 232 (V): HA 5.054 5.054 4.951 0.103 RESID 232 (V): C 174.146 174.146 174.146 0.000 RESID 232 (V): CA 61.131 61.131 60.708 0.423 RESID 232 (V): CB 35.551 35.551 36.090 -0.539 RESID 232 (V): H 9.221 9.221 9.699 -0.478 RESID 233 (R): N 122.519 122.519 129.241 -6.722 RESID 233 (R): HA 4.889 4.889 4.698 0.191 RESID 233 (R): C 174.750 174.750 175.176 -0.426 RESID 233 (R): CA 53.555 53.555 55.384 -1.829 RESID 233 (R): CB 34.467 34.467 32.086 2.381 RESID 233 (R): H 9.087 9.087 8.998 0.089 RESID 234 (Q): N 120.888 120.888 124.591 -3.703 RESID 234 (Q): HA 4.275 4.275 4.403 -0.128 RESID 234 (Q): C 175.617 175.617 175.646 -0.029 RESID 234 (Q): CA 57.371 57.371 55.500 1.871 RESID 234 (Q): CB 29.362 29.362 29.745 -0.384 RESID 234 (Q): H 8.928 8.928 8.652 0.276 RESID 235 (D): N 124.925 124.925 124.044 0.881 RESID 235 (D): HA 4.835 4.835 4.574 0.261 RESID 235 (D): CA 53.813 53.813 55.453 -1.640 RESID 235 (D): CB 41.617 41.617 41.755 -0.138 RESID 235 (D): H 8.277 8.277 8.440 -0.163 N HA C CA CB H RESID 144 (A): 2.397 -0.807 2.202 1.334 -2.191 -0.367 RESID 145 (R): -0.630 -0.567 2.024 0.117 -1.571 -0.934 RESID 146 (E): -2.616 -0.555 2.001 1.292 -1.539 -0.216 RESID 147 (L): 3.172 -0.866 2.296 0.901 -1.911 -0.826 RESID 148 (D): 2.502 -0.805 2.174 0.751 -1.445 -0.724 RESID 149 (S): 0.960 -0.392 1.879 0.107 -0.730 -0.424 RESID 150 (T): -0.160 -0.479 1.388 0.411 -0.426 -0.041 RESID 151 (Y): 2.468 -0.888 1.812 1.464 -1.544 -0.839 RESID 152 (E): 2.172 -0.797 1.499 1.084 -2.315 -0.773 RESID 153 (E): 1.278 -0.609 2.105 0.811 -1.835 -0.475 RESID 154 (K): -3.954 -0.296 2.359 -0.452 -1.117 -0.126 RESID 155 (V): -2.734 -0.223 1.625 -0.310 -1.635 -0.431 RESID 156 (N): -0.570 -0.316 0.552 0.464 -1.501 0.047 RESID 157 (R): 0.771 -0.401 -0.989 0.112 -0.858 -0.731 RESID 158 (N): 0.825 0.280 ----- -1.507 -0.462 -0.215 RESID 159 (Y): -3.951 ----- ----- 1.196 ----- 0.106 RESID 162 (S): ----- 0.642 1.250 0.135 -0.121 ----- RESID 163 (I): -1.438 0.097 0.585 -0.637 -1.283 0.671 RESID 164 (F): 2.301 -0.248 -1.241 0.314 1.116 0.146 RESID 165 (V): 2.310 0.473 ----- -2.885 2.716 -0.597 RESID 167 (N): ----- -0.489 0.616 0.795 -1.854 ----- RESID 168 (L): -2.110 -0.059 ----- -0.506 1.363 0.212 RESID 169 (T): ----- -0.239 ----- -1.538 0.238 ----- RESID 170 (Y): -5.392 ----- ----- -1.745 ----- -0.026 RESID 171 (D): -3.751 0.041 -0.524 -0.870 -0.261 -0.460 RESID 172 (S): 0.545 0.018 0.198 -0.578 0.786 -0.686 RESID 173 (T): -5.347 0.349 ----- -0.870 1.691 -0.013 RESID 174 (P): ----- -0.393 0.442 0.731 -0.408 ----- RESID 175 (E): -0.306 -0.098 0.344 1.019 -1.096 -0.117 RESID 176 (D): 1.222 0.024 0.896 -0.084 0.755 -0.209 RESID 177 (L): -1.763 -0.180 -0.416 0.083 0.437 0.119 RESID 178 (T): 0.697 -0.330 0.571 0.033 -0.043 0.208 RESID 179 (E): 0.703 -0.054 -0.493 0.335 -0.232 0.111 RESID 180 (F): -2.921 0.177 1.039 -0.246 1.472 -0.195 RESID 181 (F): -3.510 -0.067 -0.515 2.406 -0.769 -0.341 RESID 182 (S): 1.440 1.129 -2.122 -0.201 0.803 -0.379 RESID 183 (Q): -3.454 -0.173 0.023 0.071 1.315 -0.369 RESID 184 (I): 0.547 -0.173 -1.481 -1.277 -1.263 0.005 RESID 185 (G): -3.962 ----- -2.496 -1.171 ----- -0.298 RESID 186 (K): -3.162 -0.385 2.687 1.413 -3.400 0.157 RESID 187 (V): 3.255 0.308 1.730 0.623 -0.420 0.401 RESID 188 (V): 1.378 -0.511 0.713 0.903 -0.229 0.322 RESID 189 (R): -2.834 -0.181 -1.784 -0.094 -2.241 -0.224 RESID 190 (A): 0.218 -0.153 -0.881 -0.507 1.514 -0.241 RESID 191 (D): -2.719 0.010 0.032 -0.419 0.866 -0.229 RESID 192 (I): -2.461 -0.477 1.010 -2.373 -3.429 0.086 RESID 193 (I): -1.369 -0.221 ----- 0.497 0.093 -0.730 RESID 194 (T): -4.087 0.388 ----- -2.311 1.557 -0.090 RESID 196 (R): ----- -0.327 ----- 0.136 0.330 ----- RESID 197 (G): -0.641 ----- ----- 0.338 ----- 0.989 RESID 198 (H): 1.704 0.649 ----- -1.926 0.455 -0.210 RESID 199 (H): ----- -0.199 ----- -0.534 2.974 ----- RESID 201 (G): ----- ----- -1.381 1.697 ----- ----- RESID 202 (M): -6.043 0.636 -1.795 -2.881 3.914 -0.410 RESID 203 (G): -0.991 ----- -2.696 1.483 ----- 0.182 RESID 204 (T): -5.314 0.005 0.160 -1.264 -0.296 -0.204 RESID 205 (V): -0.670 -0.517 -0.836 -0.441 -1.669 -0.065 RESID 206 (E): 3.943 -0.110 0.646 0.556 -0.654 -0.231 RESID 207 (F): 1.574 0.446 -1.751 1.240 -0.758 0.289 RESID 208 (T): -4.065 0.001 -0.497 -0.519 1.617 0.908 RESID 209 (N): -2.619 -0.296 -0.468 0.251 -0.360 -0.186 RESID 210 (S): -0.712 -0.751 1.279 1.394 -1.308 0.371 RESID 211 (D): 5.178 0.153 1.452 0.137 -0.614 -0.538 RESID 212 (D): 3.623 -0.436 -1.171 0.419 -0.625 -0.739 RESID 213 (V): -1.395 0.068 -0.975 0.864 0.117 -1.085 RESID 214 (D): -2.166 -0.102 0.869 0.415 0.072 -0.327 RESID 215 (R): -1.296 -0.135 0.253 1.098 0.448 0.593 RESID 216 (A): 0.355 -0.076 0.058 0.942 0.355 0.581 RESID 217 (I): -0.888 -0.568 0.619 1.684 1.462 0.603 RESID 218 (R): -2.648 0.008 1.341 1.220 0.931 0.343 RESID 219 (Q): -0.841 -0.096 1.719 1.678 0.492 0.498 RESID 220 (Y): -2.054 0.308 0.749 0.759 -0.799 0.835 RESID 221 (D): -1.357 0.104 0.495 1.890 0.601 0.055 RESID 222 (G): 4.387 ----- -0.742 1.154 ----- -0.041 RESID 223 (A): -2.096 0.125 -1.360 -0.590 1.291 0.162 RESID 224 (F): -7.097 0.779 0.881 -1.786 1.274 0.122 RESID 225 (F): -1.280 -0.176 -0.025 -1.311 -0.719 0.141 RESID 226 (M): 1.082 -0.529 -0.477 1.085 -1.627 0.053 RESID 227 (D): -2.812 -0.347 -0.369 0.206 -0.115 -0.471 RESID 228 (R): -2.706 0.075 -0.592 -0.672 0.413 0.039 RESID 229 (K): -3.993 0.317 0.876 0.781 2.189 0.116 RESID 230 (I): 3.393 1.036 ----- -0.720 2.371 0.713 RESID 231 (F): -4.730 0.148 ----- -1.079 -0.017 -0.586 RESID 232 (V): 2.918 0.103 0.000 0.423 -0.539 -0.478 RESID 233 (R): -6.722 0.191 -0.426 -1.829 2.381 0.089 RESID 234 (Q): -3.703 -0.128 -0.029 1.871 -0.384 0.276 RESID 235 (D): 0.881 0.261 ----- -1.640 -0.138 -0.163 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 80 Average Difference: 0.923 +/- 2.773 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 90 Average Difference: 0.103 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.286 ppm Count: 72 Average Difference: -0.272 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 88 Average Difference: -0.067 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 81 Average Difference: 0.119 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 80 Average Difference: 0.094 +/- 0.441 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.276 -0.775 RESID 143 (S): C 174.327 174.327 173.641 0.686 RESID 143 (S): CA 58.230 58.230 58.814 -0.584 RESID 143 (S): CB 64.076 64.076 65.208 -1.132 RESID 144 (A): N 126.127 126.127 124.224 1.903 RESID 144 (A): HA 4.328 4.328 4.694 -0.366 RESID 144 (A): C 177.793 177.793 176.047 1.746 RESID 144 (A): CA 52.733 52.733 52.606 0.127 RESID 144 (A): CB 19.039 19.039 20.529 -1.490 RESID 144 (A): H 8.521 8.521 8.314 0.207 RESID 145 (R): N 120.010 120.010 119.741 0.269 RESID 145 (R): HA 4.279 4.279 4.426 -0.147 RESID 145 (R): C 176.435 176.435 175.042 1.393 RESID 145 (R): CA 56.209 56.209 56.736 -0.527 RESID 145 (R): CB 30.643 30.643 30.868 -0.225 RESID 145 (R): H 8.298 8.298 8.873 -0.575 RESID 146 (E): N 121.796 121.796 119.251 2.545 RESID 146 (E): HA 4.240 4.240 4.553 -0.313 RESID 146 (E): C 176.617 176.617 176.351 0.266 RESID 146 (E): CA 56.707 56.707 56.245 0.462 RESID 146 (E): CB 30.008 30.008 31.401 -1.393 RESID 146 (E): H 8.399 8.399 7.893 0.506 RESID 147 (L): N 122.268 122.268 121.637 0.631 RESID 147 (L): HA 4.316 4.316 4.538 -0.222 RESID 147 (L): C 177.156 177.156 176.659 0.497 RESID 147 (L): CA 55.213 55.213 55.147 0.066 RESID 147 (L): CB 42.229 42.229 41.924 0.305 RESID 147 (L): H 8.219 8.219 8.367 -0.148 RESID 148 (D): N 120.880 120.880 120.390 0.490 RESID 148 (D): HA 4.631 4.631 4.713 -0.082 RESID 148 (D): C 176.572 176.572 175.873 0.699 RESID 148 (D): CA 54.369 54.369 55.053 -0.684 RESID 148 (D): CB 41.162 41.162 41.577 -0.415 RESID 148 (D): H 8.262 8.262 7.968 0.294 RESID 149 (S): N 116.535 116.535 118.911 -2.376 RESID 149 (S): HA 4.478 4.478 4.596 -0.118 RESID 149 (S): C 174.960 174.960 173.636 1.324 RESID 149 (S): CA 58.794 58.794 57.620 1.174 RESID 149 (S): CB 63.605 63.605 64.529 -0.924 RESID 149 (S): H 8.301 8.301 8.028 0.273 RESID 150 (T): N 115.401 115.401 114.807 0.594 RESID 150 (T): HA 4.288 4.288 4.459 -0.171 RESID 150 (T): C 174.560 174.560 173.305 1.255 RESID 150 (T): CA 62.479 62.479 62.599 -0.120 RESID 150 (T): CB 69.582 69.582 69.239 0.343 RESID 150 (T): H 8.226 8.226 8.621 -0.395 RESID 151 (Y): N 122.283 122.283 119.902 2.381 RESID 151 (Y): HA 4.495 4.495 4.782 -0.287 RESID 151 (Y): C 175.600 175.600 174.805 0.795 RESID 151 (Y): CA 58.422 58.422 56.337 2.084 RESID 151 (Y): CB 38.691 38.691 38.065 0.627 RESID 151 (Y): H 8.087 8.087 8.089 -0.002 RESID 152 (E): N 122.693 122.693 122.014 0.679 RESID 152 (E): HA 4.195 4.195 3.960 0.235 RESID 152 (E): C 175.991 175.991 176.801 -0.810 RESID 152 (E): CA 56.443 56.443 56.748 -0.305 RESID 152 (E): CB 30.559 30.559 29.854 0.705 RESID 152 (E): H 8.140 8.140 7.537 0.603 RESID 153 (E): N 122.225 122.225 116.706 5.519 RESID 153 (E): HA 4.184 4.184 3.942 0.242 RESID 153 (E): C 176.501 176.501 176.887 -0.386 RESID 153 (E): CA 56.672 56.672 57.715 -1.043 RESID 153 (E): CB 30.187 30.187 29.178 1.009 RESID 153 (E): H 8.280 8.280 8.794 -0.514 RESID 154 (K): N 122.537 122.537 120.602 1.935 RESID 154 (K): HA 4.298 4.298 4.289 0.009 RESID 154 (K): C 176.541 176.541 176.069 0.472 RESID 154 (K): CA 56.317 56.317 57.181 -0.864 RESID 154 (K): CB 32.681 32.681 31.588 1.093 RESID 154 (K): H 8.311 8.311 8.233 0.078 RESID 155 (V): N 120.637 120.637 118.348 2.289 RESID 155 (V): HA 4.062 4.062 4.151 -0.089 RESID 155 (V): C 175.756 175.756 173.487 2.269 RESID 155 (V): CA 62.132 62.132 62.664 -0.532 RESID 155 (V): CB 32.845 32.845 34.087 -1.242 RESID 155 (V): H 8.032 8.032 7.563 0.469 RESID 156 (N): N 122.651 122.651 123.947 -1.296 RESID 156 (N): HA 4.679 4.679 4.797 -0.118 RESID 156 (N): C 174.685 174.685 174.245 0.440 RESID 156 (N): CA 53.049 53.049 53.508 -0.459 RESID 156 (N): CB 38.609 38.609 39.740 -1.131 RESID 156 (N): H 8.477 8.477 8.818 -0.341 RESID 157 (R): N 121.783 121.783 121.300 0.483 RESID 157 (R): HA 4.212 4.212 4.613 -0.401 RESID 157 (R): C 174.940 174.940 174.416 0.524 RESID 157 (R): CA 55.596 55.596 56.214 -0.618 RESID 157 (R): CB 31.312 31.312 32.117 -0.805 RESID 157 (R): H 8.023 8.023 8.160 -0.137 RESID 158 (N): N 120.594 120.594 124.399 -3.805 RESID 158 (N): HA 4.675 4.675 4.988 -0.313 RESID 158 (N): CA 52.438 52.438 53.228 -0.790 RESID 158 (N): CB 38.000 38.000 38.275 -0.275 RESID 158 (N): H 8.405 8.405 8.689 -0.284 RESID 159 (Y): N 113.919 113.919 122.734 -8.815 RESID 159 (Y): CA 57.472 57.472 57.468 0.004 RESID 159 (Y): H 7.781 7.781 7.769 0.012 RESID 162 (S): HA 5.914 5.914 5.569 0.345 RESID 162 (S): C 173.659 173.659 173.088 0.571 RESID 162 (S): CA 57.360 57.360 57.386 -0.026 RESID 162 (S): CB 65.974 65.974 66.045 -0.071 RESID 163 (I): N 113.537 113.537 116.735 -3.198 RESID 163 (I): HA 5.049 5.049 4.819 0.230 RESID 163 (I): C 173.998 173.998 173.670 0.328 RESID 163 (I): CA 59.035 59.035 60.832 -1.797 RESID 163 (I): CB 40.642 40.642 41.742 -1.099 RESID 163 (I): H 8.975 8.975 8.705 0.270 RESID 164 (F): N 123.425 123.425 120.851 2.574 RESID 164 (F): HA 4.933 4.933 5.461 -0.528 RESID 164 (F): C 173.607 173.607 174.900 -1.293 RESID 164 (F): CA 56.523 56.523 56.536 -0.013 RESID 164 (F): CB 42.209 42.209 42.549 -0.340 RESID 164 (F): H 9.243 9.243 8.842 0.401 RESID 165 (V): N 125.968 125.968 118.878 7.090 RESID 165 (V): HA 5.045 5.045 4.778 0.267 RESID 165 (V): CA 59.252 59.252 61.276 -2.023 RESID 165 (V): CB 34.104 34.104 33.651 0.453 RESID 165 (V): H 8.579 8.579 9.025 -0.446 RESID 167 (N): HA 4.417 4.417 5.083 -0.666 RESID 167 (N): C 175.016 175.016 175.194 -0.178 RESID 167 (N): CA 53.515 53.515 52.185 1.330 RESID 167 (N): CB 37.868 37.868 39.665 -1.797 RESID 168 (L): N 113.899 113.899 116.024 -2.125 RESID 168 (L): HA 4.268 4.268 4.364 -0.096 RESID 168 (L): CA 52.958 52.958 55.461 -2.503 RESID 168 (L): CB 43.094 43.094 42.362 0.732 RESID 168 (L): H 7.656 7.656 7.417 0.239 RESID 169 (T): HA 3.961 3.961 4.164 -0.203 RESID 169 (T): CA 60.918 60.918 61.945 -1.027 RESID 169 (T): CB 69.187 69.187 69.001 0.186 RESID 170 (Y): N 120.291 120.291 125.598 -5.307 RESID 170 (Y): CA 57.571 57.571 57.652 -0.081 RESID 170 (Y): H 8.350 8.350 8.645 -0.295 RESID 171 (D): N 114.303 114.303 117.482 -3.179 RESID 171 (D): HA 4.665 4.665 4.731 -0.066 RESID 171 (D): C 176.165 176.165 176.746 -0.581 RESID 171 (D): CA 53.828 53.828 54.182 -0.354 RESID 171 (D): CB 40.825 40.825 41.221 -0.396 RESID 171 (D): H 7.581 7.581 8.196 -0.615 RESID 172 (S): N 116.157 116.157 117.020 -0.863 RESID 172 (S): HA 4.380 4.380 4.328 0.052 RESID 172 (S): C 175.420 175.420 174.388 1.032 RESID 172 (S): CA 58.924 58.924 59.653 -0.729 RESID 172 (S): CB 64.675 64.675 63.778 0.897 RESID 172 (S): H 7.221 7.221 7.839 -0.618 RESID 173 (T): N 113.964 113.964 116.641 -2.677 RESID 173 (T): HA 5.038 5.038 4.812 0.226 RESID 173 (T): CA 59.237 59.237 58.682 0.555 RESID 173 (T): CB 70.154 70.154 70.057 0.097 RESID 173 (T): H 9.254 9.254 8.346 0.908 RESID 174 (P): HA 3.965 3.965 4.318 -0.353 RESID 174 (P): C 178.990 178.990 178.787 0.203 RESID 174 (P): CA 65.827 65.827 65.244 0.583 RESID 174 (P): CB 31.547 31.547 32.084 -0.536 RESID 175 (E): N 119.405 119.405 119.824 -0.419 RESID 175 (E): HA 4.016 4.016 4.091 -0.075 RESID 175 (E): C 178.932 178.932 178.646 0.286 RESID 175 (E): CA 60.933 60.933 60.077 0.856 RESID 175 (E): CB 28.356 28.356 29.542 -1.186 RESID 175 (E): H 8.692 8.692 8.762 -0.070 RESID 176 (D): N 120.845 120.845 120.082 0.763 RESID 176 (D): HA 4.492 4.492 4.491 0.001 RESID 176 (D): C 179.823 179.823 179.040 0.783 RESID 176 (D): CA 57.793 57.793 57.492 0.301 RESID 176 (D): CB 41.541 41.541 40.916 0.625 RESID 176 (D): H 7.939 7.939 8.277 -0.338 RESID 177 (L): N 118.240 118.240 119.777 -1.537 RESID 177 (L): HA 4.059 4.059 4.123 -0.064 RESID 177 (L): C 178.793 178.793 179.100 -0.307 RESID 177 (L): CA 57.995 57.995 57.845 0.150 RESID 177 (L): CB 42.415 42.415 41.932 0.483 RESID 177 (L): H 7.603 7.603 7.695 -0.092 RESID 178 (T): N 116.861 116.861 116.574 0.287 RESID 178 (T): HA 3.686 3.686 3.922 -0.236 RESID 178 (T): C 176.966 176.966 176.398 0.568 RESID 178 (T): CA 67.701 67.701 67.570 0.130 RESID 178 (T): CB 68.226 68.226 68.349 -0.123 RESID 178 (T): H 8.617 8.617 8.106 0.511 RESID 179 (E): N 123.029 123.029 121.848 1.181 RESID 179 (E): HA 4.015 4.015 4.049 -0.034 RESID 179 (E): C 178.447 178.447 178.628 -0.181 RESID 179 (E): CA 59.742 59.742 59.291 0.452 RESID 179 (E): CB 29.412 29.412 29.724 -0.312 RESID 179 (E): H 8.356 8.356 8.148 0.208 RESID 180 (F): N 118.665 118.665 120.031 -1.366 RESID 180 (F): HA 4.255 4.255 4.103 0.152 RESID 180 (F): C 178.367 178.367 177.222 1.145 RESID 180 (F): CA 61.118 61.118 61.070 0.048 RESID 180 (F): CB 40.514 40.514 39.233 1.281 RESID 180 (F): H 7.705 7.705 7.955 -0.250 RESID 181 (F): N 113.185 113.185 117.960 -4.775 RESID 181 (F): HA 4.092 4.092 3.901 0.191 RESID 181 (F): C 177.234 177.234 177.909 -0.675 RESID 181 (F): CA 62.747 62.747 61.416 1.331 RESID 181 (F): CB 38.034 38.034 38.920 -0.886 RESID 181 (F): H 8.564 8.564 8.771 -0.207 RESID 182 (S): N 117.147 117.147 113.866 3.281 RESID 182 (S): HA 5.255 5.255 4.267 0.988 RESID 182 (S): C 174.694 174.694 176.678 -1.984 RESID 182 (S): CA 61.462 61.462 60.568 0.894 RESID 182 (S): CB 63.172 63.172 62.361 0.811 RESID 182 (S): H 8.077 8.077 8.745 -0.668 RESID 183 (Q): N 117.568 117.568 122.026 -4.458 RESID 183 (Q): HA 4.062 4.062 4.173 -0.111 RESID 183 (Q): C 177.453 177.453 177.413 0.040 RESID 183 (Q): CA 58.019 58.019 58.427 -0.408 RESID 183 (Q): CB 29.984 29.984 28.391 1.593 RESID 183 (Q): H 7.163 7.163 7.715 -0.552 RESID 184 (I): N 117.195 117.195 115.152 2.043 RESID 184 (I): HA 4.021 4.021 4.069 -0.048 RESID 184 (I): C 175.303 175.303 176.654 -1.351 RESID 184 (I): CA 60.093 60.093 61.957 -1.864 RESID 184 (I): CB 37.043 37.043 38.072 -1.029 RESID 184 (I): H 7.761 7.761 7.823 -0.062 RESID 185 (G): N 105.572 105.572 107.155 -1.583 RESID 185 (G): C 170.411 170.411 172.531 -2.120 RESID 185 (G): CA 44.473 44.473 45.591 -1.118 RESID 185 (G): H 7.329 7.329 7.927 -0.598 RESID 186 (K): N 117.731 117.731 123.087 -5.356 RESID 186 (K): HA 4.191 4.191 4.604 -0.413 RESID 186 (K): C 176.635 176.635 174.872 1.763 RESID 186 (K): CA 57.459 57.459 55.447 2.012 RESID 186 (K): CB 32.474 32.474 33.871 -1.397 RESID 186 (K): H 8.296 8.296 8.124 0.172 RESID 187 (V): N 127.649 127.649 126.943 0.706 RESID 187 (V): HA 4.080 4.080 3.543 0.537 RESID 187 (V): C 176.724 176.724 175.468 1.256 RESID 187 (V): CA 61.686 61.686 63.674 -1.988 RESID 187 (V): CB 33.542 33.542 31.808 1.734 RESID 187 (V): H 8.725 8.725 8.688 0.037 RESID 188 (V): N 128.482 128.482 129.147 -0.665 RESID 188 (V): HA 3.724 3.724 4.241 -0.517 RESID 188 (V): C 176.170 176.170 174.876 1.294 RESID 188 (V): CA 64.359 64.359 62.407 1.952 RESID 188 (V): CB 32.817 32.817 33.700 -0.883 RESID 188 (V): H 9.224 9.224 8.656 0.568 RESID 189 (R): N 114.691 114.691 119.583 -4.892 RESID 189 (R): HA 4.453 4.453 4.421 0.032 RESID 189 (R): C 172.118 172.118 173.589 -1.471 RESID 189 (R): CA 55.276 55.276 56.055 -0.779 RESID 189 (R): CB 32.400 32.400 32.773 -0.372 RESID 189 (R): H 7.221 7.221 7.897 -0.676 RESID 190 (A): N 123.740 123.740 128.049 -4.309 RESID 190 (A): HA 5.090 5.090 5.024 0.066 RESID 190 (A): C 174.812 174.812 175.909 -1.097 RESID 190 (A): CA 50.800 50.800 50.050 0.750 RESID 190 (A): CB 23.453 23.453 21.790 1.663 RESID 190 (A): H 8.126 8.126 8.577 -0.451 RESID 191 (D): N 117.983 117.983 120.174 -2.191 RESID 191 (D): HA 4.951 4.951 4.786 0.165 RESID 191 (D): C 174.117 174.117 174.846 -0.729 RESID 191 (D): CA 53.379 53.379 54.359 -0.980 RESID 191 (D): CB 45.467 45.467 45.044 0.423 RESID 191 (D): H 8.810 8.810 8.696 0.114 RESID 192 (I): N 119.482 119.482 121.619 -2.137 RESID 192 (I): HA 4.363 4.363 4.511 -0.148 RESID 192 (I): C 176.289 176.289 175.290 0.999 RESID 192 (I): CA 57.758 57.758 59.425 -1.667 RESID 192 (I): CB 37.752 37.752 36.417 1.335 RESID 192 (I): H 8.420 8.420 8.518 -0.098 RESID 193 (I): N 128.031 128.031 119.375 8.656 RESID 193 (I): HA 4.103 4.103 4.557 -0.454 RESID 193 (I): CA 61.236 61.236 59.685 1.551 RESID 193 (I): CB 37.317 37.317 38.796 -1.479 RESID 193 (I): H 8.395 8.395 7.629 0.766 RESID 194 (T): N 117.495 117.495 113.025 4.470 RESID 194 (T): HA 5.051 5.051 4.669 0.382 RESID 194 (T): CA 59.175 59.175 61.582 -2.407 RESID 194 (T): CB 71.949 71.949 70.878 1.071 RESID 194 (T): H 8.088 8.088 8.094 -0.006 RESID 196 (R): HA 3.921 3.921 4.316 -0.395 RESID 196 (R): CA 56.997 56.997 55.832 1.165 RESID 196 (R): CB 30.689 30.689 30.523 0.166 RESID 197 (G): N 103.986 103.986 108.558 -4.572 RESID 197 (G): CA 45.040 45.040 44.377 0.663 RESID 197 (G): H 8.647 8.647 7.812 0.835 RESID 198 (H): N 118.778 118.778 118.877 -0.099 RESID 198 (H): HA 4.805 4.805 4.497 0.308 RESID 198 (H): CA 54.562 54.562 57.220 -2.658 RESID 198 (H): CB 30.115 30.115 29.863 0.252 RESID 198 (H): H 8.028 8.028 8.440 -0.412 RESID 199 (H): HA 4.110 4.110 4.597 -0.487 RESID 199 (H): CA 57.666 57.666 56.863 0.803 RESID 199 (H): CB 32.477 32.477 30.690 1.787 RESID 201 (G): C 173.435 173.435 174.740 -1.305 RESID 201 (G): CA 46.908 46.908 45.478 1.430 RESID 202 (M): N 114.795 114.795 117.532 -2.737 RESID 202 (M): HA 5.253 5.253 4.796 0.457 RESID 202 (M): C 174.086 174.086 175.551 -1.465 RESID 202 (M): CA 53.424 53.424 56.040 -2.616 RESID 202 (M): CB 37.414 37.414 33.333 4.081 RESID 202 (M): H 7.381 7.381 7.665 -0.284 RESID 203 (G): N 108.519 108.519 108.827 -0.308 RESID 203 (G): C 169.939 169.939 172.827 -2.888 RESID 203 (G): CA 45.516 45.516 43.890 1.626 RESID 203 (G): H 8.930 8.930 8.741 0.189 RESID 204 (T): N 109.307 109.307 112.841 -3.534 RESID 204 (T): HA 5.363 5.363 5.148 0.215 RESID 204 (T): C 173.412 173.412 173.264 0.148 RESID 204 (T): CA 59.086 59.086 60.335 -1.249 RESID 204 (T): CB 72.233 72.233 72.186 0.047 RESID 204 (T): H 8.878 8.878 8.501 0.377 RESID 205 (V): N 119.920 119.920 120.973 -1.053 RESID 205 (V): HA 4.198 4.198 4.622 -0.424 RESID 205 (V): C 172.536 172.536 174.067 -1.531 RESID 205 (V): CA 61.308 61.308 61.636 -0.328 RESID 205 (V): CB 34.756 34.756 35.786 -1.030 RESID 205 (V): H 8.039 8.039 8.660 -0.621 RESID 206 (E): N 127.799 127.799 123.667 4.132 RESID 206 (E): HA 4.731 4.731 5.203 -0.472 RESID 206 (E): C 175.324 175.324 175.557 -0.233 RESID 206 (E): CA 54.943 54.943 54.864 0.079 RESID 206 (E): CB 32.595 32.595 33.278 -0.683 RESID 206 (E): H 8.622 8.622 8.864 -0.242 RESID 207 (F): N 125.872 125.872 123.411 2.461 RESID 207 (F): HA 5.411 5.411 5.234 0.177 RESID 207 (F): C 175.340 175.340 177.147 -1.807 RESID 207 (F): CA 57.473 57.473 56.204 1.269 RESID 207 (F): CB 41.255 41.255 41.618 -0.363 RESID 207 (F): H 9.010 9.010 8.957 0.053 RESID 208 (T): N 109.186 109.186 112.588 -3.402 RESID 208 (T): HA 4.275 4.275 4.289 -0.014 RESID 208 (T): C 174.237 174.237 175.274 -1.037 RESID 208 (T): CA 63.173 63.173 63.256 -0.083 RESID 208 (T): CB 70.987 70.987 69.302 1.685 RESID 208 (T): H 9.736 9.736 8.754 0.982 RESID 209 (N): N 114.673 114.673 119.958 -5.285 RESID 209 (N): HA 4.836 4.836 4.838 -0.002 RESID 209 (N): C 174.245 174.245 174.890 -0.645 RESID 209 (N): CA 52.944 52.944 53.801 -0.857 RESID 209 (N): CB 41.333 41.333 40.034 1.299 RESID 209 (N): H 7.654 7.654 7.996 -0.342 RESID 210 (S): N 113.247 113.247 115.527 -2.280 RESID 210 (S): HA 4.286 4.286 4.793 -0.507 RESID 210 (S): C 176.809 176.809 175.543 1.266 RESID 210 (S): CA 60.490 60.490 59.540 0.950 RESID 210 (S): CB 63.283 63.283 64.447 -1.164 RESID 210 (S): H 8.607 8.607 8.730 -0.123 RESID 211 (D): N 127.074 127.074 122.168 4.906 RESID 211 (D): HA 4.487 4.487 4.366 0.121 RESID 211 (D): C 178.971 178.971 177.542 1.429 RESID 211 (D): CA 57.524 57.524 57.534 -0.010 RESID 211 (D): CB 40.017 40.017 40.375 -0.358 RESID 211 (D): H 8.430 8.430 8.778 -0.348 RESID 212 (D): N 121.159 121.159 118.868 2.291 RESID 212 (D): HA 4.016 4.016 4.459 -0.443 RESID 212 (D): C 176.930 176.930 177.415 -0.485 RESID 212 (D): CA 57.047 57.047 56.378 0.669 RESID 212 (D): CB 39.207 39.207 40.403 -1.196 RESID 212 (D): H 8.048 8.048 8.379 -0.331 RESID 213 (V): N 118.979 118.979 118.207 0.772 RESID 213 (V): HA 3.256 3.256 3.166 0.090 RESID 213 (V): C 176.598 176.598 176.895 -0.297 RESID 213 (V): CA 66.634 66.634 65.588 1.046 RESID 213 (V): CB 31.517 31.517 30.997 0.520 RESID 213 (V): H 6.408 6.408 7.869 -1.461 RESID 214 (D): N 117.618 117.618 119.834 -2.216 RESID 214 (D): HA 4.322 4.322 4.528 -0.206 RESID 214 (D): C 179.051 179.051 178.022 1.029 RESID 214 (D): CA 57.621 57.621 56.829 0.792 RESID 214 (D): CB 41.161 41.161 41.103 0.058 RESID 214 (D): H 7.252 7.252 7.451 -0.199 RESID 215 (R): N 118.058 118.058 119.322 -1.264 RESID 215 (R): HA 3.874 3.874 3.942 -0.068 RESID 215 (R): C 178.080 178.080 177.533 0.547 RESID 215 (R): CA 59.778 59.778 58.717 1.061 RESID 215 (R): CB 30.535 30.535 30.029 0.506 RESID 215 (R): H 8.050 8.050 7.335 0.715 RESID 216 (A): N 121.746 121.746 121.061 0.685 RESID 216 (A): HA 4.028 4.028 3.970 0.058 RESID 216 (A): C 179.582 179.582 179.437 0.145 RESID 216 (A): CA 55.679 55.679 54.775 0.904 RESID 216 (A): CB 19.163 19.163 19.094 0.069 RESID 216 (A): H 8.374 8.374 7.765 0.609 RESID 217 (I): N 118.266 118.266 119.046 -0.780 RESID 217 (I): HA 3.489 3.489 3.907 -0.418 RESID 217 (I): C 178.360 178.360 178.123 0.237 RESID 217 (I): CA 65.847 65.847 65.099 0.748 RESID 217 (I): CB 39.227 39.227 37.954 1.273 RESID 217 (I): H 8.091 8.091 7.478 0.613 RESID 218 (R): N 117.035 117.035 118.587 -1.552 RESID 218 (R): HA 4.056 4.056 4.034 0.022 RESID 218 (R): C 178.981 178.981 177.528 1.453 RESID 218 (R): CA 59.290 59.290 58.551 0.739 RESID 218 (R): CB 30.460 30.460 29.802 0.658 RESID 218 (R): H 8.051 8.051 7.785 0.266 RESID 219 (Q): N 114.358 114.358 115.059 -0.701 RESID 219 (Q): HA 4.101 4.101 4.258 -0.157 RESID 219 (Q): C 178.066 178.066 175.235 2.831 RESID 219 (Q): CA 57.782 57.782 55.644 2.139 RESID 219 (Q): CB 29.583 29.583 30.542 -0.959 RESID 219 (Q): H 8.363 8.363 7.790 0.573 RESID 220 (Y): N 113.777 113.777 115.782 -2.005 RESID 220 (Y): HA 5.085 5.085 4.711 0.374 RESID 220 (Y): C 176.227 176.227 174.962 1.265 RESID 220 (Y): CA 57.580 57.580 57.097 0.483 RESID 220 (Y): CB 39.516 39.516 40.388 -0.872 RESID 220 (Y): H 8.256 8.256 7.766 0.490 RESID 221 (D): N 119.689 119.689 121.050 -1.361 RESID 221 (D): HA 4.682 4.682 4.430 0.252 RESID 221 (D): C 178.120 178.120 177.251 0.869 RESID 221 (D): CA 58.312 58.312 56.614 1.698 RESID 221 (D): CB 41.692 41.692 40.889 0.803 RESID 221 (D): H 8.092 8.092 7.973 0.119 RESID 222 (G): N 118.502 118.502 113.258 5.244 RESID 222 (G): C 173.383 173.383 174.049 -0.666 RESID 222 (G): CA 46.114 46.114 44.824 1.290 RESID 222 (G): H 8.719 8.719 8.051 0.668 RESID 223 (A): N 123.071 123.071 124.944 -1.873 RESID 223 (A): HA 4.477 4.477 4.347 0.130 RESID 223 (A): C 175.418 175.418 176.638 -1.220 RESID 223 (A): CA 51.387 51.387 51.661 -0.274 RESID 223 (A): CB 20.259 20.259 18.854 1.405 RESID 223 (A): H 7.985 7.985 7.761 0.224 RESID 224 (F): N 116.971 116.971 123.677 -6.706 RESID 224 (F): HA 4.992 4.992 4.308 0.684 RESID 224 (F): C 175.993 175.993 174.770 1.223 RESID 224 (F): CA 58.217 58.217 59.647 -1.430 RESID 224 (F): CB 40.100 40.100 38.650 1.450 RESID 224 (F): H 8.447 8.447 8.377 0.070 RESID 225 (F): N 125.180 125.180 127.303 -2.123 RESID 225 (F): HA 4.493 4.493 4.613 -0.120 RESID 225 (F): C 174.544 174.544 175.055 -0.511 RESID 225 (F): CA 56.139 56.139 57.305 -1.166 RESID 225 (F): CB 40.938 40.938 41.310 -0.372 RESID 225 (F): H 9.105 9.105 8.771 0.334 RESID 226 (M): N 126.209 126.209 124.940 1.269 RESID 226 (M): HA 3.454 3.454 3.887 -0.433 RESID 226 (M): C 174.537 174.537 175.405 -0.868 RESID 226 (M): CA 57.597 57.597 56.227 1.370 RESID 226 (M): CB 29.459 29.459 30.291 -0.832 RESID 226 (M): H 9.028 9.028 8.832 0.196 RESID 227 (D): N 109.577 109.577 115.314 -5.737 RESID 227 (D): HA 4.153 4.153 4.530 -0.377 RESID 227 (D): C 174.977 174.977 174.937 0.040 RESID 227 (D): CA 55.721 55.721 54.987 0.734 RESID 227 (D): CB 39.977 39.977 40.648 -0.671 RESID 227 (D): H 8.292 8.292 8.653 -0.361 RESID 228 (R): N 118.066 118.066 119.254 -1.188 RESID 228 (R): HA 4.593 4.593 4.652 -0.059 RESID 228 (R): C 173.905 173.905 174.931 -1.026 RESID 228 (R): CA 54.376 54.376 54.611 -0.235 RESID 228 (R): CB 33.387 33.387 33.070 0.317 RESID 228 (R): H 7.610 7.610 7.749 -0.139 RESID 229 (K): N 122.075 122.075 126.585 -4.510 RESID 229 (K): HA 4.249 4.249 3.856 0.393 RESID 229 (K): C 177.043 177.043 176.748 0.295 RESID 229 (K): CA 55.677 55.677 55.908 -0.231 RESID 229 (K): CB 32.146 32.146 31.238 0.908 RESID 229 (K): H 8.348 8.348 8.431 -0.083 RESID 230 (I): N 123.183 123.183 123.238 -0.055 RESID 230 (I): HA 4.786 4.786 4.029 0.757 RESID 230 (I): CA 61.410 61.410 62.401 -0.992 RESID 230 (I): CB 40.539 40.539 38.493 2.046 RESID 230 (I): H 8.741 8.741 8.159 0.582 RESID 231 (F): N 118.603 118.603 123.436 -4.833 RESID 231 (F): HA 5.678 5.678 5.720 -0.042 RESID 231 (F): CA 54.470 54.470 56.321 -1.851 RESID 231 (F): CB 42.065 42.065 42.695 -0.630 RESID 231 (F): H 7.569 7.569 8.295 -0.726 RESID 232 (V): N 123.454 123.454 121.853 1.601 RESID 232 (V): HA 5.054 5.054 4.587 0.467 RESID 232 (V): C 174.146 174.146 173.816 0.330 RESID 232 (V): CA 61.131 61.131 61.190 -0.059 RESID 232 (V): CB 35.551 35.551 35.496 0.055 RESID 232 (V): H 9.221 9.221 9.826 -0.605 RESID 233 (R): N 122.519 122.519 127.933 -5.414 RESID 233 (R): HA 4.889 4.889 4.776 0.113 RESID 233 (R): C 174.750 174.750 175.068 -0.318 RESID 233 (R): CA 53.555 53.555 55.647 -2.092 RESID 233 (R): CB 34.467 34.467 32.661 1.806 RESID 233 (R): H 9.087 9.087 8.770 0.317 RESID 234 (Q): N 120.888 120.888 124.214 -3.326 RESID 234 (Q): HA 4.275 4.275 4.514 -0.239 RESID 234 (Q): C 175.617 175.617 175.145 0.472 RESID 234 (Q): CA 57.371 57.371 56.252 1.119 RESID 234 (Q): CB 29.362 29.362 29.764 -0.402 RESID 234 (Q): H 8.928 8.928 8.485 0.443 RESID 235 (D): N 124.925 124.925 120.260 4.665 RESID 235 (D): HA 4.835 4.835 4.921 -0.086 RESID 235 (D): CA 53.813 53.813 53.683 0.130 RESID 235 (D): CB 41.617 41.617 42.912 -1.295 RESID 235 (D): H 8.277 8.277 8.685 -0.408 N HA C CA CB H RESID 144 (A): 1.903 -0.366 1.746 0.127 -1.490 0.207 RESID 145 (R): 0.269 -0.147 1.393 -0.527 -0.225 -0.575 RESID 146 (E): 2.545 -0.313 0.266 0.462 -1.393 0.506 RESID 147 (L): 0.631 -0.222 0.497 0.066 0.305 -0.148 RESID 148 (D): 0.490 -0.082 0.699 -0.684 -0.415 0.294 RESID 149 (S): -2.376 -0.118 1.324 1.174 -0.924 0.273 RESID 150 (T): 0.594 -0.171 1.255 -0.120 0.343 -0.395 RESID 151 (Y): 2.381 -0.287 0.795 2.084 0.627 -0.002 RESID 152 (E): 0.679 0.235 -0.810 -0.305 0.705 0.603 RESID 153 (E): 5.519 0.242 -0.386 -1.043 1.009 -0.514 RESID 154 (K): 1.935 0.009 0.472 -0.864 1.093 0.078 RESID 155 (V): 2.289 -0.089 2.269 -0.532 -1.242 0.469 RESID 156 (N): -1.296 -0.118 0.440 -0.459 -1.131 -0.341 RESID 157 (R): 0.483 -0.401 0.524 -0.618 -0.805 -0.137 RESID 158 (N): -3.805 -0.313 ----- -0.790 -0.275 -0.284 RESID 159 (Y): -8.815 ----- ----- 0.004 ----- 0.012 RESID 162 (S): ----- 0.345 0.571 -0.026 -0.071 ----- RESID 163 (I): -3.198 0.230 0.328 -1.797 -1.099 0.270 RESID 164 (F): 2.574 -0.528 -1.293 -0.013 -0.340 0.401 RESID 165 (V): 7.090 0.267 ----- -2.023 0.453 -0.446 RESID 167 (N): ----- -0.666 -0.178 1.330 -1.797 ----- RESID 168 (L): -2.125 -0.096 ----- -2.503 0.732 0.239 RESID 169 (T): ----- -0.203 ----- -1.027 0.186 ----- RESID 170 (Y): -5.307 ----- ----- -0.081 ----- -0.295 RESID 171 (D): -3.179 -0.066 -0.581 -0.354 -0.396 -0.615 RESID 172 (S): -0.863 0.052 1.032 -0.729 0.897 -0.618 RESID 173 (T): -2.677 0.226 ----- 0.555 0.097 0.908 RESID 174 (P): ----- -0.353 0.203 0.583 -0.536 ----- RESID 175 (E): -0.419 -0.075 0.286 0.856 -1.186 -0.070 RESID 176 (D): 0.763 0.001 0.783 0.301 0.625 -0.338 RESID 177 (L): -1.537 -0.064 -0.307 0.150 0.483 -0.092 RESID 178 (T): 0.287 -0.236 0.568 0.130 -0.123 0.511 RESID 179 (E): 1.181 -0.034 -0.181 0.452 -0.312 0.208 RESID 180 (F): -1.366 0.152 1.145 0.048 1.281 -0.250 RESID 181 (F): -4.775 0.191 -0.675 1.331 -0.886 -0.207 RESID 182 (S): 3.281 0.988 -1.984 0.894 0.811 -0.668 RESID 183 (Q): -4.458 -0.111 0.040 -0.408 1.593 -0.552 RESID 184 (I): 2.043 -0.048 -1.351 -1.864 -1.029 -0.062 RESID 185 (G): -1.583 ----- -2.120 -1.118 ----- -0.598 RESID 186 (K): -5.356 -0.413 1.763 2.012 -1.397 0.172 RESID 187 (V): 0.706 0.537 1.256 -1.988 1.734 0.037 RESID 188 (V): -0.665 -0.517 1.294 1.952 -0.883 0.568 RESID 189 (R): -4.892 0.032 -1.471 -0.779 -0.372 -0.676 RESID 190 (A): -4.309 0.066 -1.097 0.750 1.663 -0.451 RESID 191 (D): -2.191 0.165 -0.729 -0.980 0.423 0.114 RESID 192 (I): -2.137 -0.148 0.999 -1.667 1.335 -0.098 RESID 193 (I): 8.656 -0.454 ----- 1.551 -1.479 0.766 RESID 194 (T): 4.470 0.382 ----- -2.407 1.071 -0.006 RESID 196 (R): ----- -0.395 ----- 1.165 0.166 ----- RESID 197 (G): -4.572 ----- ----- 0.663 ----- 0.835 RESID 198 (H): -0.099 0.308 ----- -2.658 0.252 -0.412 RESID 199 (H): ----- -0.487 ----- 0.803 1.787 ----- RESID 201 (G): ----- ----- -1.305 1.430 ----- ----- RESID 202 (M): -2.737 0.457 -1.465 -2.616 4.081 -0.284 RESID 203 (G): -0.308 ----- -2.888 1.626 ----- 0.189 RESID 204 (T): -3.534 0.215 0.148 -1.249 0.047 0.377 RESID 205 (V): -1.053 -0.424 -1.531 -0.328 -1.030 -0.621 RESID 206 (E): 4.132 -0.472 -0.233 0.079 -0.683 -0.242 RESID 207 (F): 2.461 0.177 -1.807 1.269 -0.363 0.053 RESID 208 (T): -3.402 -0.014 -1.037 -0.083 1.685 0.982 RESID 209 (N): -5.285 -0.002 -0.645 -0.857 1.299 -0.342 RESID 210 (S): -2.280 -0.507 1.266 0.950 -1.164 -0.123 RESID 211 (D): 4.906 0.121 1.429 -0.010 -0.358 -0.348 RESID 212 (D): 2.291 -0.443 -0.485 0.669 -1.196 -0.331 RESID 213 (V): 0.772 0.090 -0.297 1.046 0.520 -1.461 RESID 214 (D): -2.216 -0.206 1.029 0.792 0.058 -0.199 RESID 215 (R): -1.264 -0.068 0.547 1.061 0.506 0.715 RESID 216 (A): 0.685 0.058 0.145 0.904 0.069 0.609 RESID 217 (I): -0.780 -0.418 0.237 0.748 1.273 0.613 RESID 218 (R): -1.552 0.022 1.453 0.739 0.658 0.266 RESID 219 (Q): -0.701 -0.157 2.831 2.139 -0.959 0.573 RESID 220 (Y): -2.005 0.374 1.265 0.483 -0.872 0.490 RESID 221 (D): -1.361 0.252 0.869 1.698 0.803 0.119 RESID 222 (G): 5.244 ----- -0.666 1.290 ----- 0.668 RESID 223 (A): -1.873 0.130 -1.220 -0.274 1.405 0.224 RESID 224 (F): -6.706 0.684 1.223 -1.430 1.450 0.070 RESID 225 (F): -2.123 -0.120 -0.511 -1.166 -0.372 0.334 RESID 226 (M): 1.269 -0.433 -0.868 1.370 -0.832 0.196 RESID 227 (D): -5.737 -0.377 0.040 0.734 -0.671 -0.361 RESID 228 (R): -1.188 -0.059 -1.026 -0.235 0.317 -0.139 RESID 229 (K): -4.510 0.393 0.295 -0.231 0.908 -0.083 RESID 230 (I): -0.055 0.757 ----- -0.992 2.046 0.582 RESID 231 (F): -4.833 -0.042 ----- -1.851 -0.630 -0.726 RESID 232 (V): 1.601 0.467 0.330 -0.059 0.055 -0.605 RESID 233 (R): -5.414 0.113 -0.318 -2.092 1.806 0.317 RESID 234 (Q): -3.326 -0.239 0.472 1.119 -0.402 0.443 RESID 235 (D): 4.665 -0.086 ----- 0.130 -1.295 -0.408 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 80 Average Difference: 0.718 +/- 3.294 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 90 Average Difference: 0.032 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 72 Average Difference: -0.094 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 88 Average Difference: 0.031 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 81 Average Difference: -0.085 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 80 Average Difference: -0.002 +/- 0.463 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.253 -0.752 RESID 143 (S): C 174.327 174.327 173.631 0.696 RESID 143 (S): CA 58.230 58.230 58.161 0.069 RESID 143 (S): CB 64.076 64.076 64.926 -0.850 RESID 144 (A): N 126.127 126.127 123.691 2.436 RESID 144 (A): HA 4.328 4.328 4.865 -0.537 RESID 144 (A): C 177.793 177.793 177.346 0.447 RESID 144 (A): CA 52.733 52.733 51.450 1.283 RESID 144 (A): CB 19.039 19.039 20.799 -1.760 RESID 144 (A): H 8.521 8.521 8.680 -0.159 RESID 145 (R): N 120.010 120.010 121.029 -1.019 RESID 145 (R): HA 4.279 4.279 4.258 0.021 RESID 145 (R): C 176.435 176.435 176.325 0.110 RESID 145 (R): CA 56.209 56.209 57.109 -0.900 RESID 145 (R): CB 30.643 30.643 30.363 0.280 RESID 145 (R): H 8.298 8.298 8.649 -0.351 RESID 146 (E): N 121.796 121.796 118.503 3.293 RESID 146 (E): HA 4.240 4.240 4.240 -0.000 RESID 146 (E): C 176.617 176.617 174.565 2.052 RESID 146 (E): CA 56.707 56.707 56.585 0.122 RESID 146 (E): CB 30.008 30.008 30.042 -0.034 RESID 146 (E): H 8.399 8.399 8.143 0.256 RESID 147 (L): N 122.268 122.268 124.384 -2.116 RESID 147 (L): HA 4.316 4.316 4.629 -0.313 RESID 147 (L): C 177.156 177.156 175.282 1.874 RESID 147 (L): CA 55.213 55.213 54.412 0.801 RESID 147 (L): CB 42.229 42.229 43.550 -1.321 RESID 147 (L): H 8.219 8.219 8.131 0.088 RESID 148 (D): N 120.880 120.880 120.366 0.514 RESID 148 (D): HA 4.631 4.631 4.843 -0.212 RESID 148 (D): C 176.572 176.572 174.550 2.022 RESID 148 (D): CA 54.369 54.369 53.370 0.999 RESID 148 (D): CB 41.162 41.162 42.163 -1.001 RESID 148 (D): H 8.262 8.262 8.427 -0.165 RESID 149 (S): N 116.535 116.535 117.674 -1.139 RESID 149 (S): HA 4.478 4.478 4.593 -0.115 RESID 149 (S): C 174.960 174.960 173.533 1.427 RESID 149 (S): CA 58.794 58.794 57.776 1.018 RESID 149 (S): CB 63.605 63.605 65.105 -1.500 RESID 149 (S): H 8.301 8.301 7.983 0.318 RESID 150 (T): N 115.401 115.401 118.597 -3.196 RESID 150 (T): HA 4.288 4.288 4.232 0.056 RESID 150 (T): C 174.560 174.560 174.275 0.285 RESID 150 (T): CA 62.479 62.479 62.168 0.311 RESID 150 (T): CB 69.582 69.582 69.283 0.299 RESID 150 (T): H 8.226 8.226 8.086 0.140 RESID 151 (Y): N 122.283 122.283 123.739 -1.456 RESID 151 (Y): HA 4.495 4.495 4.400 0.095 RESID 151 (Y): C 175.600 175.600 176.645 -1.045 RESID 151 (Y): CA 58.422 58.422 58.294 0.128 RESID 151 (Y): CB 38.691 38.691 39.017 -0.326 RESID 151 (Y): H 8.087 8.087 8.246 -0.159 RESID 152 (E): N 122.693 122.693 122.476 0.217 RESID 152 (E): HA 4.195 4.195 4.315 -0.120 RESID 152 (E): C 175.991 175.991 176.847 -0.856 RESID 152 (E): CA 56.443 56.443 56.593 -0.150 RESID 152 (E): CB 30.559 30.559 29.844 0.715 RESID 152 (E): H 8.140 8.140 8.832 -0.692 RESID 153 (E): N 122.225 122.225 118.295 3.930 RESID 153 (E): HA 4.184 4.184 4.020 0.164 RESID 153 (E): C 176.501 176.501 175.732 0.769 RESID 153 (E): CA 56.672 56.672 57.776 -1.104 RESID 153 (E): CB 30.187 30.187 28.906 1.281 RESID 153 (E): H 8.280 8.280 8.447 -0.167 RESID 154 (K): N 122.537 122.537 119.885 2.652 RESID 154 (K): HA 4.298 4.298 4.613 -0.315 RESID 154 (K): C 176.541 176.541 174.567 1.974 RESID 154 (K): CA 56.317 56.317 55.739 0.578 RESID 154 (K): CB 32.681 32.681 33.764 -1.083 RESID 154 (K): H 8.311 8.311 8.335 -0.024 RESID 155 (V): N 120.637 120.637 121.732 -1.095 RESID 155 (V): HA 4.062 4.062 4.362 -0.300 RESID 155 (V): C 175.756 175.756 174.430 1.326 RESID 155 (V): CA 62.132 62.132 62.264 -0.132 RESID 155 (V): CB 32.845 32.845 34.565 -1.720 RESID 155 (V): H 8.032 8.032 8.455 -0.423 RESID 156 (N): N 122.651 122.651 120.586 2.065 RESID 156 (N): HA 4.679 4.679 5.082 -0.403 RESID 156 (N): C 174.685 174.685 173.890 0.795 RESID 156 (N): CA 53.049 53.049 52.461 0.588 RESID 156 (N): CB 38.609 38.609 40.953 -2.344 RESID 156 (N): H 8.477 8.477 8.248 0.229 RESID 157 (R): N 121.783 121.783 119.081 2.702 RESID 157 (R): HA 4.212 4.212 4.622 -0.410 RESID 157 (R): C 174.940 174.940 175.746 -0.806 RESID 157 (R): CA 55.596 55.596 54.222 1.374 RESID 157 (R): CB 31.312 31.312 31.780 -0.468 RESID 157 (R): H 8.023 8.023 8.708 -0.685 RESID 158 (N): N 120.594 120.594 118.445 2.149 RESID 158 (N): HA 4.675 4.675 4.455 0.220 RESID 158 (N): CA 52.438 52.438 55.101 -2.663 RESID 158 (N): CB 38.000 38.000 38.390 -0.390 RESID 158 (N): H 8.405 8.405 8.567 -0.162 RESID 159 (Y): N 113.919 113.919 117.390 -3.471 RESID 159 (Y): CA 57.472 57.472 58.646 -1.174 RESID 159 (Y): H 7.781 7.781 7.663 0.118 RESID 162 (S): HA 5.914 5.914 5.447 0.467 RESID 162 (S): C 173.659 173.659 172.399 1.260 RESID 162 (S): CA 57.360 57.360 57.499 -0.140 RESID 162 (S): CB 65.974 65.974 67.190 -1.216 RESID 163 (I): N 113.537 113.537 116.085 -2.548 RESID 163 (I): HA 5.049 5.049 4.727 0.322 RESID 163 (I): C 173.998 173.998 173.386 0.612 RESID 163 (I): CA 59.035 59.035 60.225 -1.190 RESID 163 (I): CB 40.642 40.642 41.960 -1.318 RESID 163 (I): H 8.975 8.975 8.945 0.030 RESID 164 (F): N 123.425 123.425 125.956 -2.531 RESID 164 (F): HA 4.933 4.933 5.037 -0.104 RESID 164 (F): C 173.607 173.607 173.453 0.154 RESID 164 (F): CA 56.523 56.523 55.989 0.534 RESID 164 (F): CB 42.209 42.209 42.657 -0.448 RESID 164 (F): H 9.243 9.243 8.534 0.709 RESID 165 (V): N 125.968 125.968 126.561 -0.593 RESID 165 (V): HA 5.045 5.045 4.597 0.448 RESID 165 (V): CA 59.252 59.252 61.069 -1.817 RESID 165 (V): CB 34.104 34.104 31.666 2.438 RESID 165 (V): H 8.579 8.579 8.404 0.175 RESID 167 (N): HA 4.417 4.417 4.940 -0.523 RESID 167 (N): C 175.016 175.016 175.154 -0.138 RESID 167 (N): CA 53.515 53.515 52.377 1.138 RESID 167 (N): CB 37.868 37.868 39.651 -1.783 RESID 168 (L): N 113.899 113.899 118.635 -4.736 RESID 168 (L): HA 4.268 4.268 4.588 -0.320 RESID 168 (L): CA 52.958 52.958 53.636 -0.678 RESID 168 (L): CB 43.094 43.094 41.626 1.468 RESID 168 (L): H 7.656 7.656 7.499 0.157 RESID 169 (T): HA 3.961 3.961 4.440 -0.479 RESID 169 (T): CA 60.918 60.918 61.470 -0.552 RESID 169 (T): CB 69.187 69.187 70.318 -1.131 RESID 170 (Y): N 120.291 120.291 126.380 -6.089 RESID 170 (Y): CA 57.571 57.571 60.633 -3.062 RESID 170 (Y): H 8.350 8.350 9.149 -0.799 RESID 171 (D): N 114.303 114.303 118.110 -3.807 RESID 171 (D): HA 4.665 4.665 4.581 0.084 RESID 171 (D): C 176.165 176.165 176.664 -0.499 RESID 171 (D): CA 53.828 53.828 55.815 -1.986 RESID 171 (D): CB 40.825 40.825 41.037 -0.212 RESID 171 (D): H 7.581 7.581 7.802 -0.221 RESID 172 (S): N 116.157 116.157 116.131 0.026 RESID 172 (S): HA 4.380 4.380 4.400 -0.020 RESID 172 (S): C 175.420 175.420 174.092 1.328 RESID 172 (S): CA 58.924 58.924 59.902 -0.978 RESID 172 (S): CB 64.675 64.675 64.124 0.551 RESID 172 (S): H 7.221 7.221 7.656 -0.435 RESID 173 (T): N 113.964 113.964 115.445 -1.481 RESID 173 (T): HA 5.038 5.038 4.852 0.186 RESID 173 (T): CA 59.237 59.237 58.692 0.545 RESID 173 (T): CB 70.154 70.154 69.276 0.878 RESID 173 (T): H 9.254 9.254 9.124 0.130 RESID 174 (P): HA 3.965 3.965 4.188 -0.223 RESID 174 (P): C 178.990 178.990 178.871 0.119 RESID 174 (P): CA 65.827 65.827 65.554 0.273 RESID 174 (P): CB 31.547 31.547 31.912 -0.365 RESID 175 (E): N 119.405 119.405 119.243 0.162 RESID 175 (E): HA 4.016 4.016 4.069 -0.053 RESID 175 (E): C 178.932 178.932 178.553 0.379 RESID 175 (E): CA 60.933 60.933 60.065 0.868 RESID 175 (E): CB 28.356 28.356 29.460 -1.104 RESID 175 (E): H 8.692 8.692 8.853 -0.161 RESID 176 (D): N 120.845 120.845 120.156 0.689 RESID 176 (D): HA 4.492 4.492 4.455 0.037 RESID 176 (D): C 179.823 179.823 178.765 1.058 RESID 176 (D): CA 57.793 57.793 57.704 0.089 RESID 176 (D): CB 41.541 41.541 40.743 0.798 RESID 176 (D): H 7.939 7.939 7.784 0.155 RESID 177 (L): N 118.240 118.240 119.462 -1.222 RESID 177 (L): HA 4.059 4.059 4.017 0.042 RESID 177 (L): C 178.793 178.793 179.345 -0.552 RESID 177 (L): CA 57.995 57.995 58.030 -0.035 RESID 177 (L): CB 42.415 42.415 40.926 1.489 RESID 177 (L): H 7.603 7.603 7.784 -0.181 RESID 178 (T): N 116.861 116.861 116.343 0.518 RESID 178 (T): HA 3.686 3.686 4.048 -0.362 RESID 178 (T): C 176.966 176.966 176.593 0.373 RESID 178 (T): CA 67.701 67.701 67.743 -0.042 RESID 178 (T): CB 68.226 68.226 68.544 -0.319 RESID 178 (T): H 8.617 8.617 8.300 0.317 RESID 179 (E): N 123.029 123.029 122.112 0.917 RESID 179 (E): HA 4.015 4.015 4.055 -0.040 RESID 179 (E): C 178.447 178.447 178.495 -0.048 RESID 179 (E): CA 59.742 59.742 59.251 0.491 RESID 179 (E): CB 29.412 29.412 29.738 -0.326 RESID 179 (E): H 8.356 8.356 8.057 0.299 RESID 180 (F): N 118.665 118.665 120.207 -1.542 RESID 180 (F): HA 4.255 4.255 4.012 0.243 RESID 180 (F): C 178.367 178.367 177.326 1.041 RESID 180 (F): CA 61.118 61.118 61.223 -0.105 RESID 180 (F): CB 40.514 40.514 38.920 1.594 RESID 180 (F): H 7.705 7.705 8.120 -0.415 RESID 181 (F): N 113.185 113.185 117.165 -3.980 RESID 181 (F): HA 4.092 4.092 3.964 0.128 RESID 181 (F): C 177.234 177.234 177.401 -0.167 RESID 181 (F): CA 62.747 62.747 60.965 1.782 RESID 181 (F): CB 38.034 38.034 38.509 -0.475 RESID 181 (F): H 8.564 8.564 8.245 0.319 RESID 182 (S): N 117.147 117.147 113.199 3.948 RESID 182 (S): HA 5.255 5.255 4.192 1.063 RESID 182 (S): C 174.694 174.694 174.905 -0.211 RESID 182 (S): CA 61.462 61.462 60.055 1.407 RESID 182 (S): CB 63.172 63.172 62.407 0.765 RESID 182 (S): H 8.077 8.077 7.931 0.146 RESID 183 (Q): N 117.568 117.568 119.293 -1.725 RESID 183 (Q): HA 4.062 4.062 4.112 -0.050 RESID 183 (Q): C 177.453 177.453 177.173 0.280 RESID 183 (Q): CA 58.019 58.019 57.785 0.234 RESID 183 (Q): CB 29.984 29.984 28.759 1.225 RESID 183 (Q): H 7.163 7.163 7.372 -0.209 RESID 184 (I): N 117.195 117.195 116.110 1.085 RESID 184 (I): HA 4.021 4.021 4.063 -0.042 RESID 184 (I): C 175.303 175.303 176.886 -1.583 RESID 184 (I): CA 60.093 60.093 62.155 -2.062 RESID 184 (I): CB 37.043 37.043 38.461 -1.418 RESID 184 (I): H 7.761 7.761 7.725 0.036 RESID 185 (G): N 105.572 105.572 106.724 -1.152 RESID 185 (G): C 170.411 170.411 172.969 -2.558 RESID 185 (G): CA 44.473 44.473 45.416 -0.943 RESID 185 (G): H 7.329 7.329 7.598 -0.269 RESID 186 (K): N 117.731 117.731 121.373 -3.642 RESID 186 (K): HA 4.191 4.191 4.434 -0.243 RESID 186 (K): C 176.635 176.635 174.452 2.183 RESID 186 (K): CA 57.459 57.459 55.616 1.843 RESID 186 (K): CB 32.474 32.474 35.489 -3.015 RESID 186 (K): H 8.296 8.296 8.124 0.172 RESID 187 (V): N 127.649 127.649 124.977 2.672 RESID 187 (V): HA 4.080 4.080 3.764 0.316 RESID 187 (V): C 176.724 176.724 176.632 0.092 RESID 187 (V): CA 61.686 61.686 62.804 -1.118 RESID 187 (V): CB 33.542 33.542 32.027 1.515 RESID 187 (V): H 8.725 8.725 8.289 0.436 RESID 188 (V): N 128.482 128.482 127.606 0.876 RESID 188 (V): HA 3.724 3.724 4.072 -0.348 RESID 188 (V): C 176.170 176.170 175.609 0.561 RESID 188 (V): CA 64.359 64.359 63.735 0.624 RESID 188 (V): CB 32.817 32.817 32.496 0.321 RESID 188 (V): H 9.224 9.224 8.861 0.363 RESID 189 (R): N 114.691 114.691 116.914 -2.223 RESID 189 (R): HA 4.453 4.453 4.451 0.002 RESID 189 (R): C 172.118 172.118 173.600 -1.482 RESID 189 (R): CA 55.276 55.276 56.182 -0.906 RESID 189 (R): CB 32.400 32.400 33.806 -1.406 RESID 189 (R): H 7.221 7.221 7.431 -0.210 RESID 190 (A): N 123.740 123.740 124.749 -1.009 RESID 190 (A): HA 5.090 5.090 5.373 -0.283 RESID 190 (A): C 174.812 174.812 175.426 -0.614 RESID 190 (A): CA 50.800 50.800 50.287 0.513 RESID 190 (A): CB 23.453 23.453 22.579 0.874 RESID 190 (A): H 8.126 8.126 8.452 -0.326 RESID 191 (D): N 117.983 117.983 119.711 -1.728 RESID 191 (D): HA 4.951 4.951 4.911 0.040 RESID 191 (D): C 174.117 174.117 173.815 0.302 RESID 191 (D): CA 53.379 53.379 53.976 -0.597 RESID 191 (D): CB 45.467 45.467 44.091 1.376 RESID 191 (D): H 8.810 8.810 8.778 0.032 RESID 192 (I): N 119.482 119.482 121.534 -2.052 RESID 192 (I): HA 4.363 4.363 4.695 -0.332 RESID 192 (I): C 176.289 176.289 174.919 1.370 RESID 192 (I): CA 57.758 57.758 60.020 -2.262 RESID 192 (I): CB 37.752 37.752 41.559 -3.807 RESID 192 (I): H 8.420 8.420 8.191 0.229 RESID 193 (I): N 128.031 128.031 128.254 -0.223 RESID 193 (I): HA 4.103 4.103 4.419 -0.316 RESID 193 (I): CA 61.236 61.236 60.688 0.548 RESID 193 (I): CB 37.317 37.317 37.746 -0.429 RESID 193 (I): H 8.395 8.395 9.145 -0.750 RESID 194 (T): N 117.495 117.495 118.829 -1.334 RESID 194 (T): HA 5.051 5.051 4.848 0.203 RESID 194 (T): CA 59.175 59.175 60.819 -1.644 RESID 194 (T): CB 71.949 71.949 71.531 0.418 RESID 194 (T): H 8.088 8.088 8.348 -0.260 RESID 196 (R): HA 3.921 3.921 4.128 -0.207 RESID 196 (R): CA 56.997 56.997 57.353 -0.356 RESID 196 (R): CB 30.689 30.689 30.549 0.140 RESID 197 (G): N 103.986 103.986 105.243 -1.257 RESID 197 (G): CA 45.040 45.040 43.467 1.573 RESID 197 (G): H 8.647 8.647 7.659 0.988 RESID 198 (H): N 118.778 118.778 120.608 -1.830 RESID 198 (H): HA 4.805 4.805 3.968 0.837 RESID 198 (H): CA 54.562 54.562 56.211 -1.649 RESID 198 (H): CB 30.115 30.115 27.825 2.290 RESID 198 (H): H 8.028 8.028 8.481 -0.453 RESID 199 (H): HA 4.110 4.110 4.595 -0.485 RESID 199 (H): CA 57.666 57.666 57.728 -0.062 RESID 199 (H): CB 32.477 32.477 30.499 1.978 RESID 201 (G): C 173.435 173.435 173.389 0.046 RESID 201 (G): CA 46.908 46.908 45.169 1.740 RESID 202 (M): N 114.795 114.795 116.705 -1.910 RESID 202 (M): HA 5.253 5.253 4.959 0.294 RESID 202 (M): C 174.086 174.086 174.084 0.002 RESID 202 (M): CA 53.424 53.424 54.589 -1.165 RESID 202 (M): CB 37.414 37.414 37.842 -0.428 RESID 202 (M): H 7.381 7.381 7.197 0.184 RESID 203 (G): N 108.519 108.519 107.174 1.345 RESID 203 (G): C 169.939 169.939 171.896 -1.957 RESID 203 (G): CA 45.516 45.516 44.382 1.134 RESID 203 (G): H 8.930 8.930 8.710 0.220 RESID 204 (T): N 109.307 109.307 114.620 -5.313 RESID 204 (T): HA 5.363 5.363 5.257 0.106 RESID 204 (T): C 173.412 173.412 172.999 0.413 RESID 204 (T): CA 59.086 59.086 62.151 -3.065 RESID 204 (T): CB 72.233 72.233 72.764 -0.531 RESID 204 (T): H 8.878 8.878 8.839 0.039 RESID 205 (V): N 119.920 119.920 122.519 -2.599 RESID 205 (V): HA 4.198 4.198 4.830 -0.632 RESID 205 (V): C 172.536 172.536 173.620 -1.084 RESID 205 (V): CA 61.308 61.308 60.965 0.343 RESID 205 (V): CB 34.756 34.756 36.126 -1.370 RESID 205 (V): H 8.039 8.039 9.097 -1.058 RESID 206 (E): N 127.799 127.799 123.820 3.979 RESID 206 (E): HA 4.731 4.731 5.178 -0.447 RESID 206 (E): C 175.324 175.324 175.173 0.151 RESID 206 (E): CA 54.943 54.943 54.373 0.570 RESID 206 (E): CB 32.595 32.595 33.086 -0.491 RESID 206 (E): H 8.622 8.622 9.162 -0.540 RESID 207 (F): N 125.872 125.872 124.067 1.805 RESID 207 (F): HA 5.411 5.411 5.288 0.123 RESID 207 (F): C 175.340 175.340 176.925 -1.585 RESID 207 (F): CA 57.473 57.473 56.630 0.843 RESID 207 (F): CB 41.255 41.255 42.835 -1.580 RESID 207 (F): H 9.010 9.010 9.216 -0.206 RESID 208 (T): N 109.186 109.186 114.023 -4.837 RESID 208 (T): HA 4.275 4.275 4.271 0.004 RESID 208 (T): C 174.237 174.237 174.845 -0.608 RESID 208 (T): CA 63.173 63.173 63.336 -0.163 RESID 208 (T): CB 70.987 70.987 69.493 1.494 RESID 208 (T): H 9.736 9.736 8.331 1.405 RESID 209 (N): N 114.673 114.673 119.003 -4.330 RESID 209 (N): HA 4.836 4.836 5.011 -0.175 RESID 209 (N): C 174.245 174.245 175.143 -0.898 RESID 209 (N): CA 52.944 52.944 52.871 0.073 RESID 209 (N): CB 41.333 41.333 42.395 -1.062 RESID 209 (N): H 7.654 7.654 8.249 -0.595 RESID 210 (S): N 113.247 113.247 117.717 -4.470 RESID 210 (S): HA 4.286 4.286 4.371 -0.085 RESID 210 (S): C 176.809 176.809 174.789 2.020 RESID 210 (S): CA 60.490 60.490 60.082 0.408 RESID 210 (S): CB 63.283 63.283 63.513 -0.230 RESID 210 (S): H 8.607 8.607 8.915 -0.308 RESID 211 (D): N 127.074 127.074 119.944 7.130 RESID 211 (D): HA 4.487 4.487 4.709 -0.222 RESID 211 (D): C 178.971 178.971 177.438 1.533 RESID 211 (D): CA 57.524 57.524 55.451 2.073 RESID 211 (D): CB 40.017 40.017 41.183 -1.166 RESID 211 (D): H 8.430 8.430 8.428 0.002 RESID 212 (D): N 121.159 121.159 121.696 -0.537 RESID 212 (D): HA 4.016 4.016 4.452 -0.436 RESID 212 (D): C 176.930 176.930 178.641 -1.711 RESID 212 (D): CA 57.047 57.047 57.529 -0.482 RESID 212 (D): CB 39.207 39.207 40.748 -1.541 RESID 212 (D): H 8.048 8.048 8.340 -0.292 RESID 213 (V): N 118.979 118.979 119.002 -0.023 RESID 213 (V): HA 3.256 3.256 2.696 0.560 RESID 213 (V): C 176.598 176.598 176.535 0.063 RESID 213 (V): CA 66.634 66.634 66.069 0.565 RESID 213 (V): CB 31.517 31.517 31.704 -0.187 RESID 213 (V): H 6.408 6.408 7.954 -1.546 RESID 214 (D): N 117.618 117.618 118.487 -0.869 RESID 214 (D): HA 4.322 4.322 4.279 0.043 RESID 214 (D): C 179.051 179.051 178.121 0.930 RESID 214 (D): CA 57.621 57.621 57.654 -0.033 RESID 214 (D): CB 41.161 41.161 40.868 0.293 RESID 214 (D): H 7.252 7.252 8.165 -0.913 RESID 215 (R): N 118.058 118.058 119.833 -1.775 RESID 215 (R): HA 3.874 3.874 3.925 -0.051 RESID 215 (R): C 178.080 178.080 178.648 -0.568 RESID 215 (R): CA 59.778 59.778 59.020 0.758 RESID 215 (R): CB 30.535 30.535 30.213 0.322 RESID 215 (R): H 8.050 8.050 8.104 -0.054 RESID 216 (A): N 121.746 121.746 121.965 -0.219 RESID 216 (A): HA 4.028 4.028 4.027 0.001 RESID 216 (A): C 179.582 179.582 179.235 0.347 RESID 216 (A): CA 55.679 55.679 55.177 0.502 RESID 216 (A): CB 19.163 19.163 18.824 0.339 RESID 216 (A): H 8.374 8.374 8.046 0.328 RESID 217 (I): N 118.266 118.266 118.501 -0.235 RESID 217 (I): HA 3.489 3.489 3.931 -0.442 RESID 217 (I): C 178.360 178.360 178.276 0.084 RESID 217 (I): CA 65.847 65.847 64.630 1.217 RESID 217 (I): CB 39.227 39.227 37.900 1.327 RESID 217 (I): H 8.091 8.091 7.388 0.702 RESID 218 (R): N 117.035 117.035 119.131 -2.096 RESID 218 (R): HA 4.056 4.056 4.074 -0.018 RESID 218 (R): C 178.981 178.981 177.383 1.598 RESID 218 (R): CA 59.290 59.290 58.498 0.792 RESID 218 (R): CB 30.460 30.460 29.591 0.869 RESID 218 (R): H 8.051 8.051 8.071 -0.020 RESID 219 (Q): N 114.358 114.358 117.404 -3.046 RESID 219 (Q): HA 4.101 4.101 4.128 -0.027 RESID 219 (Q): C 178.066 178.066 176.726 1.340 RESID 219 (Q): CA 57.782 57.782 57.425 0.357 RESID 219 (Q): CB 29.583 29.583 30.053 -0.470 RESID 219 (Q): H 8.363 8.363 7.809 0.554 RESID 220 (Y): N 113.777 113.777 115.747 -1.970 RESID 220 (Y): HA 5.085 5.085 4.617 0.468 RESID 220 (Y): C 176.227 176.227 175.750 0.477 RESID 220 (Y): CA 57.580 57.580 57.959 -0.379 RESID 220 (Y): CB 39.516 39.516 39.205 0.311 RESID 220 (Y): H 8.256 8.256 7.854 0.402 RESID 221 (D): N 119.689 119.689 120.162 -0.473 RESID 221 (D): HA 4.682 4.682 4.427 0.255 RESID 221 (D): C 178.120 178.120 177.049 1.071 RESID 221 (D): CA 58.312 58.312 56.338 1.974 RESID 221 (D): CB 41.692 41.692 40.851 0.841 RESID 221 (D): H 8.092 8.092 7.693 0.399 RESID 222 (G): N 118.502 118.502 113.213 5.289 RESID 222 (G): C 173.383 173.383 174.033 -0.650 RESID 222 (G): CA 46.114 46.114 44.778 1.336 RESID 222 (G): H 8.719 8.719 7.935 0.784 RESID 223 (A): N 123.071 123.071 125.076 -2.005 RESID 223 (A): HA 4.477 4.477 4.312 0.165 RESID 223 (A): C 175.418 175.418 176.741 -1.323 RESID 223 (A): CA 51.387 51.387 51.887 -0.500 RESID 223 (A): CB 20.259 20.259 18.908 1.351 RESID 223 (A): H 7.985 7.985 7.590 0.395 RESID 224 (F): N 116.971 116.971 123.926 -6.955 RESID 224 (F): HA 4.992 4.992 4.280 0.712 RESID 224 (F): C 175.993 175.993 175.064 0.929 RESID 224 (F): CA 58.217 58.217 59.996 -1.779 RESID 224 (F): CB 40.100 40.100 38.881 1.219 RESID 224 (F): H 8.447 8.447 8.188 0.259 RESID 225 (F): N 125.180 125.180 126.810 -1.630 RESID 225 (F): HA 4.493 4.493 4.646 -0.153 RESID 225 (F): C 174.544 174.544 175.056 -0.512 RESID 225 (F): CA 56.139 56.139 57.425 -1.286 RESID 225 (F): CB 40.938 40.938 41.534 -0.596 RESID 225 (F): H 9.105 9.105 8.830 0.275 RESID 226 (M): N 126.209 126.209 125.082 1.127 RESID 226 (M): HA 3.454 3.454 3.975 -0.521 RESID 226 (M): C 174.537 174.537 175.299 -0.762 RESID 226 (M): CA 57.597 57.597 55.876 1.722 RESID 226 (M): CB 29.459 29.459 30.071 -0.612 RESID 226 (M): H 9.028 9.028 8.904 0.124 RESID 227 (D): N 109.577 109.577 112.366 -2.789 RESID 227 (D): HA 4.153 4.153 4.421 -0.268 RESID 227 (D): C 174.977 174.977 175.634 -0.657 RESID 227 (D): CA 55.721 55.721 55.938 -0.217 RESID 227 (D): CB 39.977 39.977 39.777 0.200 RESID 227 (D): H 8.292 8.292 8.940 -0.648 RESID 228 (R): N 118.066 118.066 120.084 -2.018 RESID 228 (R): HA 4.593 4.593 4.649 -0.056 RESID 228 (R): C 173.905 173.905 175.543 -1.638 RESID 228 (R): CA 54.376 54.376 54.802 -0.426 RESID 228 (R): CB 33.387 33.387 32.248 1.139 RESID 228 (R): H 7.610 7.610 7.589 0.021 RESID 229 (K): N 122.075 122.075 126.373 -4.298 RESID 229 (K): HA 4.249 4.249 3.932 0.317 RESID 229 (K): C 177.043 177.043 176.854 0.189 RESID 229 (K): CA 55.677 55.677 56.168 -0.491 RESID 229 (K): CB 32.146 32.146 31.263 0.883 RESID 229 (K): H 8.348 8.348 8.594 -0.246 RESID 230 (I): N 123.183 123.183 121.298 1.885 RESID 230 (I): HA 4.786 4.786 3.959 0.827 RESID 230 (I): CA 61.410 61.410 61.517 -0.106 RESID 230 (I): CB 40.539 40.539 38.400 2.139 RESID 230 (I): H 8.741 8.741 7.494 1.247 RESID 231 (F): N 118.603 118.603 124.219 -5.616 RESID 231 (F): HA 5.678 5.678 5.569 0.109 RESID 231 (F): CA 54.470 54.470 56.819 -2.349 RESID 231 (F): CB 42.065 42.065 42.778 -0.713 RESID 231 (F): H 7.569 7.569 8.139 -0.570 RESID 232 (V): N 123.454 123.454 120.127 3.327 RESID 232 (V): HA 5.054 5.054 5.037 0.017 RESID 232 (V): C 174.146 174.146 174.128 0.018 RESID 232 (V): CA 61.131 61.131 60.540 0.591 RESID 232 (V): CB 35.551 35.551 36.187 -0.636 RESID 232 (V): H 9.221 9.221 9.701 -0.480 RESID 233 (R): N 122.519 122.519 126.468 -3.949 RESID 233 (R): HA 4.889 4.889 4.788 0.101 RESID 233 (R): C 174.750 174.750 175.269 -0.519 RESID 233 (R): CA 53.555 53.555 53.995 -0.440 RESID 233 (R): CB 34.467 34.467 33.809 0.658 RESID 233 (R): H 9.087 9.087 8.952 0.135 RESID 234 (Q): N 120.888 120.888 124.843 -3.955 RESID 234 (Q): HA 4.275 4.275 4.128 0.147 RESID 234 (Q): C 175.617 175.617 176.062 -0.445 RESID 234 (Q): CA 57.371 57.371 58.189 -0.818 RESID 234 (Q): CB 29.362 29.362 28.967 0.395 RESID 234 (Q): H 8.928 8.928 8.976 -0.048 RESID 235 (D): N 124.925 124.925 121.551 3.374 RESID 235 (D): HA 4.835 4.835 4.257 0.578 RESID 235 (D): CA 53.813 53.813 57.087 -3.274 RESID 235 (D): CB 41.617 41.617 40.272 1.345 RESID 235 (D): H 8.277 8.277 8.466 -0.189 N HA C CA CB H RESID 144 (A): 2.436 -0.537 0.447 1.283 -1.760 -0.159 RESID 145 (R): -1.019 0.021 0.110 -0.900 0.280 -0.351 RESID 146 (E): 3.293 -0.000 2.052 0.122 -0.034 0.256 RESID 147 (L): -2.116 -0.313 1.874 0.801 -1.321 0.088 RESID 148 (D): 0.514 -0.212 2.022 0.999 -1.001 -0.165 RESID 149 (S): -1.139 -0.115 1.427 1.018 -1.500 0.318 RESID 150 (T): -3.196 0.056 0.285 0.311 0.299 0.140 RESID 151 (Y): -1.456 0.095 -1.045 0.128 -0.326 -0.159 RESID 152 (E): 0.217 -0.120 -0.856 -0.150 0.715 -0.692 RESID 153 (E): 3.930 0.164 0.769 -1.104 1.281 -0.167 RESID 154 (K): 2.652 -0.315 1.974 0.578 -1.083 -0.024 RESID 155 (V): -1.095 -0.300 1.326 -0.132 -1.720 -0.423 RESID 156 (N): 2.065 -0.403 0.795 0.588 -2.344 0.229 RESID 157 (R): 2.702 -0.410 -0.806 1.374 -0.468 -0.685 RESID 158 (N): 2.149 0.220 ----- -2.663 -0.390 -0.162 RESID 159 (Y): -3.471 ----- ----- -1.174 ----- 0.118 RESID 162 (S): ----- 0.467 1.260 -0.140 -1.216 ----- RESID 163 (I): -2.548 0.322 0.612 -1.190 -1.318 0.030 RESID 164 (F): -2.531 -0.104 0.154 0.534 -0.448 0.709 RESID 165 (V): -0.593 0.448 ----- -1.817 2.438 0.175 RESID 167 (N): ----- -0.523 -0.138 1.138 -1.783 ----- RESID 168 (L): -4.736 -0.320 ----- -0.678 1.468 0.157 RESID 169 (T): ----- -0.479 ----- -0.552 -1.131 ----- RESID 170 (Y): -6.089 ----- ----- -3.062 ----- -0.799 RESID 171 (D): -3.807 0.084 -0.499 -1.986 -0.212 -0.221 RESID 172 (S): 0.026 -0.020 1.328 -0.978 0.551 -0.435 RESID 173 (T): -1.481 0.186 ----- 0.545 0.878 0.130 RESID 174 (P): ----- -0.223 0.119 0.273 -0.365 ----- RESID 175 (E): 0.162 -0.053 0.379 0.868 -1.104 -0.161 RESID 176 (D): 0.689 0.037 1.058 0.089 0.798 0.155 RESID 177 (L): -1.222 0.042 -0.552 -0.035 1.489 -0.181 RESID 178 (T): 0.518 -0.362 0.373 -0.042 -0.319 0.317 RESID 179 (E): 0.917 -0.040 -0.048 0.491 -0.326 0.299 RESID 180 (F): -1.542 0.243 1.041 -0.105 1.594 -0.415 RESID 181 (F): -3.980 0.128 -0.167 1.782 -0.475 0.319 RESID 182 (S): 3.948 1.063 -0.211 1.407 0.765 0.146 RESID 183 (Q): -1.725 -0.050 0.280 0.234 1.225 -0.209 RESID 184 (I): 1.085 -0.042 -1.583 -2.062 -1.418 0.036 RESID 185 (G): -1.152 ----- -2.558 -0.943 ----- -0.269 RESID 186 (K): -3.642 -0.243 2.183 1.843 -3.015 0.172 RESID 187 (V): 2.672 0.316 0.092 -1.118 1.515 0.436 RESID 188 (V): 0.876 -0.348 0.561 0.624 0.321 0.363 RESID 189 (R): -2.223 0.002 -1.482 -0.906 -1.406 -0.210 RESID 190 (A): -1.009 -0.283 -0.614 0.513 0.874 -0.326 RESID 191 (D): -1.728 0.040 0.302 -0.597 1.376 0.032 RESID 192 (I): -2.052 -0.332 1.370 -2.262 -3.807 0.229 RESID 193 (I): -0.223 -0.316 ----- 0.548 -0.429 -0.750 RESID 194 (T): -1.334 0.203 ----- -1.644 0.418 -0.260 RESID 196 (R): ----- -0.207 ----- -0.356 0.140 ----- RESID 197 (G): -1.257 ----- ----- 1.573 ----- 0.988 RESID 198 (H): -1.830 0.837 ----- -1.649 2.290 -0.453 RESID 199 (H): ----- -0.485 ----- -0.062 1.978 ----- RESID 201 (G): ----- ----- 0.046 1.740 ----- ----- RESID 202 (M): -1.910 0.294 0.002 -1.165 -0.428 0.184 RESID 203 (G): 1.345 ----- -1.957 1.134 ----- 0.220 RESID 204 (T): -5.313 0.106 0.413 -3.065 -0.531 0.039 RESID 205 (V): -2.599 -0.632 -1.084 0.343 -1.370 -1.058 RESID 206 (E): 3.979 -0.447 0.151 0.570 -0.491 -0.540 RESID 207 (F): 1.805 0.123 -1.585 0.843 -1.580 -0.206 RESID 208 (T): -4.837 0.004 -0.608 -0.163 1.494 1.405 RESID 209 (N): -4.330 -0.175 -0.898 0.073 -1.062 -0.595 RESID 210 (S): -4.470 -0.085 2.020 0.408 -0.230 -0.308 RESID 211 (D): 7.130 -0.222 1.533 2.073 -1.166 0.002 RESID 212 (D): -0.537 -0.436 -1.711 -0.482 -1.541 -0.292 RESID 213 (V): -0.023 0.560 0.063 0.565 -0.187 -1.546 RESID 214 (D): -0.869 0.043 0.930 -0.033 0.293 -0.913 RESID 215 (R): -1.775 -0.051 -0.568 0.758 0.322 -0.054 RESID 216 (A): -0.219 0.001 0.347 0.502 0.339 0.328 RESID 217 (I): -0.235 -0.442 0.084 1.217 1.327 0.702 RESID 218 (R): -2.096 -0.018 1.598 0.792 0.869 -0.020 RESID 219 (Q): -3.046 -0.027 1.340 0.357 -0.470 0.554 RESID 220 (Y): -1.970 0.468 0.477 -0.379 0.311 0.402 RESID 221 (D): -0.473 0.255 1.071 1.974 0.841 0.399 RESID 222 (G): 5.289 ----- -0.650 1.336 ----- 0.784 RESID 223 (A): -2.005 0.165 -1.323 -0.500 1.351 0.395 RESID 224 (F): -6.955 0.712 0.929 -1.779 1.219 0.259 RESID 225 (F): -1.630 -0.153 -0.512 -1.286 -0.596 0.275 RESID 226 (M): 1.127 -0.521 -0.762 1.722 -0.612 0.124 RESID 227 (D): -2.789 -0.268 -0.657 -0.217 0.200 -0.648 RESID 228 (R): -2.018 -0.056 -1.638 -0.426 1.139 0.021 RESID 229 (K): -4.298 0.317 0.189 -0.491 0.883 -0.246 RESID 230 (I): 1.885 0.827 ----- -0.106 2.139 1.247 RESID 231 (F): -5.616 0.109 ----- -2.349 -0.713 -0.570 RESID 232 (V): 3.327 0.017 0.018 0.591 -0.636 -0.480 RESID 233 (R): -3.949 0.101 -0.519 -0.440 0.658 0.135 RESID 234 (Q): -3.955 0.147 -0.445 -0.818 0.395 -0.048 RESID 235 (D): 3.374 0.578 ----- -3.274 1.345 -0.189 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 80 Average Difference: 0.850 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 90 Average Difference: -0.005 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 72 Average Difference: -0.148 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 88 Average Difference: 0.097 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 81 Average Difference: 0.066 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 80 Average Difference: 0.026 +/- 0.480 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.559 -0.058 RESID 143 (S): C 174.327 174.327 174.313 0.014 RESID 143 (S): CA 58.230 58.230 58.921 -0.691 RESID 143 (S): CB 64.076 64.076 63.432 0.644 RESID 144 (A): N 126.127 126.127 123.830 2.297 RESID 144 (A): HA 4.328 4.328 4.030 0.298 RESID 144 (A): C 177.793 177.793 177.274 0.519 RESID 144 (A): CA 52.733 52.733 53.239 -0.506 RESID 144 (A): CB 19.039 19.039 17.879 1.160 RESID 144 (A): H 8.521 8.521 8.400 0.121 RESID 145 (R): N 120.010 120.010 117.115 2.895 RESID 145 (R): HA 4.279 4.279 3.876 0.403 RESID 145 (R): C 176.435 176.435 175.984 0.451 RESID 145 (R): CA 56.209 56.209 56.563 -0.354 RESID 145 (R): CB 30.643 30.643 28.952 1.691 RESID 145 (R): H 8.298 8.298 8.271 0.027 RESID 146 (E): N 121.796 121.796 119.064 2.732 RESID 146 (E): HA 4.240 4.240 4.184 0.056 RESID 146 (E): C 176.617 176.617 174.910 1.707 RESID 146 (E): CA 56.707 56.707 57.575 -0.868 RESID 146 (E): CB 30.008 30.008 30.443 -0.435 RESID 146 (E): H 8.399 8.399 7.877 0.522 RESID 147 (L): N 122.268 122.268 122.811 -0.543 RESID 147 (L): HA 4.316 4.316 4.821 -0.505 RESID 147 (L): C 177.156 177.156 175.124 2.032 RESID 147 (L): CA 55.213 55.213 54.388 0.825 RESID 147 (L): CB 42.229 42.229 43.337 -1.107 RESID 147 (L): H 8.219 8.219 7.881 0.338 RESID 148 (D): N 120.880 120.880 118.598 2.282 RESID 148 (D): HA 4.631 4.631 5.322 -0.691 RESID 148 (D): C 176.572 176.572 174.218 2.354 RESID 148 (D): CA 54.369 54.369 54.048 0.321 RESID 148 (D): CB 41.162 41.162 43.155 -1.993 RESID 148 (D): H 8.262 8.262 9.190 -0.928 RESID 149 (S): N 116.535 116.535 117.855 -1.320 RESID 149 (S): HA 4.478 4.478 4.702 -0.224 RESID 149 (S): C 174.960 174.960 172.866 2.094 RESID 149 (S): CA 58.794 58.794 57.971 0.823 RESID 149 (S): CB 63.605 63.605 64.438 -0.833 RESID 149 (S): H 8.301 8.301 8.733 -0.432 RESID 150 (T): N 115.401 115.401 114.796 0.605 RESID 150 (T): HA 4.288 4.288 4.673 -0.385 RESID 150 (T): C 174.560 174.560 172.577 1.983 RESID 150 (T): CA 62.479 62.479 61.675 0.804 RESID 150 (T): CB 69.582 69.582 69.926 -0.344 RESID 150 (T): H 8.226 8.226 7.993 0.233 RESID 151 (Y): N 122.283 122.283 120.000 2.283 RESID 151 (Y): HA 4.495 4.495 4.961 -0.466 RESID 151 (Y): C 175.600 175.600 174.831 0.769 RESID 151 (Y): CA 58.422 58.422 58.366 0.056 RESID 151 (Y): CB 38.691 38.691 40.359 -1.668 RESID 151 (Y): H 8.087 8.087 8.586 -0.499 RESID 152 (E): N 122.693 122.693 123.372 -0.679 RESID 152 (E): HA 4.195 4.195 4.481 -0.286 RESID 152 (E): C 175.991 175.991 175.160 0.831 RESID 152 (E): CA 56.443 56.443 56.216 0.227 RESID 152 (E): CB 30.559 30.559 31.554 -0.995 RESID 152 (E): H 8.140 8.140 8.538 -0.398 RESID 153 (E): N 122.225 122.225 122.865 -0.640 RESID 153 (E): HA 4.184 4.184 4.609 -0.425 RESID 153 (E): C 176.501 176.501 175.596 0.905 RESID 153 (E): CA 56.672 56.672 56.154 0.518 RESID 153 (E): CB 30.187 30.187 30.673 -0.486 RESID 153 (E): H 8.280 8.280 8.670 -0.390 RESID 154 (K): N 122.537 122.537 125.150 -2.613 RESID 154 (K): HA 4.298 4.298 4.498 -0.200 RESID 154 (K): C 176.541 176.541 175.661 0.880 RESID 154 (K): CA 56.317 56.317 55.555 0.762 RESID 154 (K): CB 32.681 32.681 33.660 -0.979 RESID 154 (K): H 8.311 8.311 8.503 -0.192 RESID 155 (V): N 120.637 120.637 122.441 -1.804 RESID 155 (V): HA 4.062 4.062 4.407 -0.345 RESID 155 (V): C 175.756 175.756 175.359 0.397 RESID 155 (V): CA 62.132 62.132 61.861 0.272 RESID 155 (V): CB 32.845 32.845 32.325 0.520 RESID 155 (V): H 8.032 8.032 8.345 -0.313 RESID 156 (N): N 122.651 122.651 123.652 -1.001 RESID 156 (N): HA 4.679 4.679 4.910 -0.231 RESID 156 (N): C 174.685 174.685 173.531 1.154 RESID 156 (N): CA 53.049 53.049 53.190 -0.141 RESID 156 (N): CB 38.609 38.609 40.876 -2.267 RESID 156 (N): H 8.477 8.477 9.173 -0.696 RESID 157 (R): N 121.783 121.783 123.913 -2.130 RESID 157 (R): HA 4.212 4.212 4.535 -0.323 RESID 157 (R): C 174.940 174.940 174.600 0.340 RESID 157 (R): CA 55.596 55.596 55.727 -0.132 RESID 157 (R): CB 31.312 31.312 32.456 -1.144 RESID 157 (R): H 8.023 8.023 8.455 -0.432 RESID 158 (N): N 120.594 120.594 120.000 0.594 RESID 158 (N): HA 4.675 4.675 4.549 0.126 RESID 158 (N): CA 52.438 52.438 52.656 -0.218 RESID 158 (N): CB 38.000 38.000 39.461 -1.461 RESID 158 (N): H 8.405 8.405 8.078 0.327 RESID 159 (Y): N 113.919 113.919 119.035 -5.116 RESID 159 (Y): CA 57.472 57.472 59.008 -1.536 RESID 159 (Y): H 7.781 7.781 8.281 -0.500 RESID 162 (S): HA 5.914 5.914 5.561 0.353 RESID 162 (S): C 173.659 173.659 172.378 1.281 RESID 162 (S): CA 57.360 57.360 57.000 0.360 RESID 162 (S): CB 65.974 65.974 65.231 0.744 RESID 163 (I): N 113.537 113.537 117.000 -3.463 RESID 163 (I): HA 5.049 5.049 5.093 -0.044 RESID 163 (I): C 173.998 173.998 173.107 0.891 RESID 163 (I): CA 59.035 59.035 60.130 -1.095 RESID 163 (I): CB 40.642 40.642 42.283 -1.641 RESID 163 (I): H 8.975 8.975 8.544 0.431 RESID 164 (F): N 123.425 123.425 124.216 -0.791 RESID 164 (F): HA 4.933 4.933 5.477 -0.544 RESID 164 (F): C 173.607 173.607 173.212 0.395 RESID 164 (F): CA 56.523 56.523 55.346 1.177 RESID 164 (F): CB 42.209 42.209 43.157 -0.948 RESID 164 (F): H 9.243 9.243 9.033 0.210 RESID 165 (V): N 125.968 125.968 124.991 0.977 RESID 165 (V): HA 5.045 5.045 4.512 0.533 RESID 165 (V): CA 59.252 59.252 60.480 -1.228 RESID 165 (V): CB 34.104 34.104 32.338 1.766 RESID 165 (V): H 8.579 8.579 8.537 0.042 RESID 167 (N): HA 4.417 4.417 4.792 -0.375 RESID 167 (N): C 175.016 175.016 174.968 0.048 RESID 167 (N): CA 53.515 53.515 53.017 0.498 RESID 167 (N): CB 37.868 37.868 39.636 -1.768 RESID 168 (L): N 113.899 113.899 115.993 -2.094 RESID 168 (L): HA 4.268 4.268 4.114 0.154 RESID 168 (L): CA 52.958 52.958 54.766 -1.808 RESID 168 (L): CB 43.094 43.094 42.164 0.930 RESID 168 (L): H 7.656 7.656 7.205 0.451 RESID 169 (T): HA 3.961 3.961 3.822 0.139 RESID 169 (T): CA 60.918 60.918 63.374 -2.456 RESID 169 (T): CB 69.187 69.187 69.655 -0.468 RESID 170 (Y): N 120.291 120.291 123.236 -2.945 RESID 170 (Y): CA 57.571 57.571 59.535 -1.964 RESID 170 (Y): H 8.350 8.350 8.264 0.086 RESID 171 (D): N 114.303 114.303 116.271 -1.968 RESID 171 (D): HA 4.665 4.665 4.666 -0.001 RESID 171 (D): C 176.165 176.165 176.617 -0.452 RESID 171 (D): CA 53.828 53.828 54.354 -0.526 RESID 171 (D): CB 40.825 40.825 41.346 -0.521 RESID 171 (D): H 7.581 7.581 7.894 -0.313 RESID 172 (S): N 116.157 116.157 116.885 -0.728 RESID 172 (S): HA 4.380 4.380 4.376 0.004 RESID 172 (S): C 175.420 175.420 173.771 1.649 RESID 172 (S): CA 58.924 58.924 59.414 -0.490 RESID 172 (S): CB 64.675 64.675 63.802 0.873 RESID 172 (S): H 7.221 7.221 7.912 -0.691 RESID 173 (T): N 113.964 113.964 112.923 1.041 RESID 173 (T): HA 5.038 5.038 4.856 0.182 RESID 173 (T): CA 59.237 59.237 58.464 0.773 RESID 173 (T): CB 70.154 70.154 71.133 -0.979 RESID 173 (T): H 9.254 9.254 8.264 0.990 RESID 174 (P): HA 3.965 3.965 4.275 -0.310 RESID 174 (P): C 178.990 178.990 178.676 0.314 RESID 174 (P): CA 65.827 65.827 65.540 0.287 RESID 174 (P): CB 31.547 31.547 32.120 -0.573 RESID 175 (E): N 119.405 119.405 117.530 1.875 RESID 175 (E): HA 4.016 4.016 4.103 -0.087 RESID 175 (E): C 178.932 178.932 178.323 0.609 RESID 175 (E): CA 60.933 60.933 59.648 1.285 RESID 175 (E): CB 28.356 28.356 28.989 -0.633 RESID 175 (E): H 8.692 8.692 8.774 -0.082 RESID 176 (D): N 120.845 120.845 120.493 0.352 RESID 176 (D): HA 4.492 4.492 4.551 -0.059 RESID 176 (D): C 179.823 179.823 178.500 1.323 RESID 176 (D): CA 57.793 57.793 56.661 1.131 RESID 176 (D): CB 41.541 41.541 40.843 0.698 RESID 176 (D): H 7.939 7.939 8.040 -0.101 RESID 177 (L): N 118.240 118.240 120.033 -1.793 RESID 177 (L): HA 4.059 4.059 4.132 -0.073 RESID 177 (L): C 178.793 178.793 178.875 -0.082 RESID 177 (L): CA 57.995 57.995 57.614 0.381 RESID 177 (L): CB 42.415 42.415 41.967 0.448 RESID 177 (L): H 7.603 7.603 7.583 0.020 RESID 178 (T): N 116.861 116.861 116.583 0.278 RESID 178 (T): HA 3.686 3.686 3.947 -0.261 RESID 178 (T): C 176.966 176.966 176.504 0.462 RESID 178 (T): CA 67.701 67.701 67.725 -0.024 RESID 178 (T): CB 68.226 68.226 68.375 -0.149 RESID 178 (T): H 8.617 8.617 8.486 0.131 RESID 179 (E): N 123.029 123.029 120.825 2.204 RESID 179 (E): HA 4.015 4.015 4.085 -0.070 RESID 179 (E): C 178.447 178.447 177.581 0.866 RESID 179 (E): CA 59.742 59.742 58.977 0.765 RESID 179 (E): CB 29.412 29.412 29.710 -0.298 RESID 179 (E): H 8.356 8.356 8.067 0.289 RESID 180 (F): N 118.665 118.665 118.397 0.268 RESID 180 (F): HA 4.255 4.255 4.229 0.026 RESID 180 (F): C 178.367 178.367 177.068 1.299 RESID 180 (F): CA 61.118 61.118 60.818 0.300 RESID 180 (F): CB 40.514 40.514 39.501 1.013 RESID 180 (F): H 7.705 7.705 7.461 0.244 RESID 181 (F): N 113.185 113.185 118.515 -5.330 RESID 181 (F): HA 4.092 4.092 4.060 0.032 RESID 181 (F): C 177.234 177.234 177.992 -0.758 RESID 181 (F): CA 62.747 62.747 61.203 1.544 RESID 181 (F): CB 38.034 38.034 39.208 -1.173 RESID 181 (F): H 8.564 8.564 8.860 -0.296 RESID 182 (S): N 117.147 117.147 113.794 3.353 RESID 182 (S): HA 5.255 5.255 4.200 1.055 RESID 182 (S): C 174.694 174.694 176.288 -1.594 RESID 182 (S): CA 61.462 61.462 59.953 1.509 RESID 182 (S): CB 63.172 63.172 62.380 0.792 RESID 182 (S): H 8.077 8.077 8.543 -0.466 RESID 183 (Q): N 117.568 117.568 121.166 -3.598 RESID 183 (Q): HA 4.062 4.062 4.176 -0.114 RESID 183 (Q): C 177.453 177.453 177.291 0.162 RESID 183 (Q): CA 58.019 58.019 58.224 -0.205 RESID 183 (Q): CB 29.984 29.984 28.602 1.382 RESID 183 (Q): H 7.163 7.163 7.647 -0.484 RESID 184 (I): N 117.195 117.195 117.429 -0.234 RESID 184 (I): HA 4.021 4.021 4.118 -0.097 RESID 184 (I): C 175.303 175.303 177.010 -1.707 RESID 184 (I): CA 60.093 60.093 61.740 -1.647 RESID 184 (I): CB 37.043 37.043 38.127 -1.084 RESID 184 (I): H 7.761 7.761 7.719 0.042 RESID 185 (G): N 105.572 105.572 107.721 -2.149 RESID 185 (G): C 170.411 170.411 172.514 -2.103 RESID 185 (G): CA 44.473 44.473 45.801 -1.329 RESID 185 (G): H 7.329 7.329 7.529 -0.200 RESID 186 (K): N 117.731 117.731 123.402 -5.671 RESID 186 (K): HA 4.191 4.191 4.726 -0.535 RESID 186 (K): C 176.635 176.635 174.581 2.054 RESID 186 (K): CA 57.459 57.459 55.310 2.149 RESID 186 (K): CB 32.474 32.474 35.406 -2.932 RESID 186 (K): H 8.296 8.296 8.409 -0.113 RESID 187 (V): N 127.649 127.649 127.393 0.256 RESID 187 (V): HA 4.080 4.080 3.662 0.418 RESID 187 (V): C 176.724 176.724 176.604 0.120 RESID 187 (V): CA 61.686 61.686 63.277 -1.591 RESID 187 (V): CB 33.542 33.542 31.693 1.849 RESID 187 (V): H 8.725 8.725 8.447 0.278 RESID 188 (V): N 128.482 128.482 124.650 3.832 RESID 188 (V): HA 3.724 3.724 4.177 -0.453 RESID 188 (V): C 176.170 176.170 175.783 0.387 RESID 188 (V): CA 64.359 64.359 63.535 0.824 RESID 188 (V): CB 32.817 32.817 32.601 0.216 RESID 188 (V): H 9.224 9.224 8.780 0.444 RESID 189 (R): N 114.691 114.691 118.776 -4.085 RESID 189 (R): HA 4.453 4.453 4.522 -0.069 RESID 189 (R): C 172.118 172.118 173.791 -1.673 RESID 189 (R): CA 55.276 55.276 55.216 0.060 RESID 189 (R): CB 32.400 32.400 33.956 -1.556 RESID 189 (R): H 7.221 7.221 7.456 -0.235 RESID 190 (A): N 123.740 123.740 125.708 -1.968 RESID 190 (A): HA 5.090 5.090 5.167 -0.077 RESID 190 (A): C 174.812 174.812 176.039 -1.227 RESID 190 (A): CA 50.800 50.800 50.160 0.640 RESID 190 (A): CB 23.453 23.453 21.230 2.223 RESID 190 (A): H 8.126 8.126 8.517 -0.391 RESID 191 (D): N 117.983 117.983 119.856 -1.873 RESID 191 (D): HA 4.951 4.951 4.963 -0.012 RESID 191 (D): C 174.117 174.117 175.140 -1.023 RESID 191 (D): CA 53.379 53.379 54.471 -1.092 RESID 191 (D): CB 45.467 45.467 43.385 2.082 RESID 191 (D): H 8.810 8.810 8.720 0.090 RESID 192 (I): N 119.482 119.482 123.428 -3.946 RESID 192 (I): HA 4.363 4.363 4.378 -0.015 RESID 192 (I): C 176.289 176.289 174.935 1.354 RESID 192 (I): CA 57.758 57.758 61.181 -3.423 RESID 192 (I): CB 37.752 37.752 40.146 -2.394 RESID 192 (I): H 8.420 8.420 8.185 0.235 RESID 193 (I): N 128.031 128.031 122.310 5.721 RESID 193 (I): HA 4.103 4.103 3.963 0.140 RESID 193 (I): CA 61.236 61.236 61.630 -0.394 RESID 193 (I): CB 37.317 37.317 38.533 -1.216 RESID 193 (I): H 8.395 8.395 7.717 0.678 RESID 194 (T): N 117.495 117.495 120.822 -3.327 RESID 194 (T): HA 5.051 5.051 4.724 0.327 RESID 194 (T): CA 59.175 59.175 60.746 -1.571 RESID 194 (T): CB 71.949 71.949 70.710 1.238 RESID 194 (T): H 8.088 8.088 8.361 -0.273 RESID 196 (R): HA 3.921 3.921 4.363 -0.442 RESID 196 (R): CA 56.997 56.997 55.584 1.413 RESID 196 (R): CB 30.689 30.689 29.339 1.350 RESID 197 (G): N 103.986 103.986 108.568 -4.582 RESID 197 (G): CA 45.040 45.040 44.287 0.753 RESID 197 (G): H 8.647 8.647 7.874 0.773 RESID 198 (H): N 118.778 118.778 120.566 -1.788 RESID 198 (H): HA 4.805 4.805 4.517 0.288 RESID 198 (H): CA 54.562 54.562 56.337 -1.775 RESID 198 (H): CB 30.115 30.115 30.414 -0.299 RESID 198 (H): H 8.028 8.028 8.252 -0.224 RESID 199 (H): HA 4.110 4.110 4.657 -0.547 RESID 199 (H): CA 57.666 57.666 56.646 1.020 RESID 199 (H): CB 32.477 32.477 30.407 2.070 RESID 201 (G): C 173.435 173.435 173.877 -0.442 RESID 201 (G): CA 46.908 46.908 45.727 1.181 RESID 202 (M): N 114.795 114.795 119.752 -4.957 RESID 202 (M): HA 5.253 5.253 4.732 0.521 RESID 202 (M): C 174.086 174.086 175.460 -1.374 RESID 202 (M): CA 53.424 53.424 55.117 -1.692 RESID 202 (M): CB 37.414 37.414 34.720 2.694 RESID 202 (M): H 7.381 7.381 7.655 -0.274 RESID 203 (G): N 108.519 108.519 110.872 -2.353 RESID 203 (G): C 169.939 169.939 172.179 -2.240 RESID 203 (G): CA 45.516 45.516 45.912 -0.396 RESID 203 (G): H 8.930 8.930 8.293 0.637 RESID 204 (T): N 109.307 109.307 111.980 -2.673 RESID 204 (T): HA 5.363 5.363 5.515 -0.152 RESID 204 (T): C 173.412 173.412 173.297 0.115 RESID 204 (T): CA 59.086 59.086 59.915 -0.829 RESID 204 (T): CB 72.233 72.233 72.551 -0.318 RESID 204 (T): H 8.878 8.878 8.927 -0.049 RESID 205 (V): N 119.920 119.920 119.427 0.493 RESID 205 (V): HA 4.198 4.198 4.905 -0.707 RESID 205 (V): C 172.536 172.536 174.239 -1.703 RESID 205 (V): CA 61.308 61.308 61.400 -0.092 RESID 205 (V): CB 34.756 34.756 35.791 -1.035 RESID 205 (V): H 8.039 8.039 8.887 -0.848 RESID 206 (E): N 127.799 127.799 122.887 4.912 RESID 206 (E): HA 4.731 4.731 5.304 -0.573 RESID 206 (E): C 175.324 175.324 175.426 -0.102 RESID 206 (E): CA 54.943 54.943 54.636 0.307 RESID 206 (E): CB 32.595 32.595 33.449 -0.854 RESID 206 (E): H 8.622 8.622 9.119 -0.497 RESID 207 (F): N 125.872 125.872 122.601 3.271 RESID 207 (F): HA 5.411 5.411 5.305 0.106 RESID 207 (F): C 175.340 175.340 176.714 -1.374 RESID 207 (F): CA 57.473 57.473 56.657 0.816 RESID 207 (F): CB 41.255 41.255 42.446 -1.191 RESID 207 (F): H 9.010 9.010 8.991 0.019 RESID 208 (T): N 109.186 109.186 115.552 -6.366 RESID 208 (T): HA 4.275 4.275 4.249 0.026 RESID 208 (T): C 174.237 174.237 175.587 -1.350 RESID 208 (T): CA 63.173 63.173 64.013 -0.840 RESID 208 (T): CB 70.987 70.987 69.377 1.610 RESID 208 (T): H 9.736 9.736 8.483 1.253 RESID 209 (N): N 114.673 114.673 119.448 -4.775 RESID 209 (N): HA 4.836 4.836 4.605 0.231 RESID 209 (N): C 174.245 174.245 174.687 -0.442 RESID 209 (N): CA 52.944 52.944 54.669 -1.725 RESID 209 (N): CB 41.333 41.333 39.448 1.885 RESID 209 (N): H 7.654 7.654 8.335 -0.681 RESID 210 (S): N 113.247 113.247 113.899 -0.652 RESID 210 (S): HA 4.286 4.286 4.635 -0.349 RESID 210 (S): C 176.809 176.809 176.136 0.673 RESID 210 (S): CA 60.490 60.490 59.426 1.064 RESID 210 (S): CB 63.283 63.283 64.752 -1.469 RESID 210 (S): H 8.607 8.607 8.623 -0.016 RESID 211 (D): N 127.074 127.074 123.053 4.021 RESID 211 (D): HA 4.487 4.487 4.379 0.108 RESID 211 (D): C 178.971 178.971 177.611 1.360 RESID 211 (D): CA 57.524 57.524 57.440 0.084 RESID 211 (D): CB 40.017 40.017 40.373 -0.356 RESID 211 (D): H 8.430 8.430 8.643 -0.213 RESID 212 (D): N 121.159 121.159 117.998 3.161 RESID 212 (D): HA 4.016 4.016 4.479 -0.463 RESID 212 (D): C 176.930 176.930 177.503 -0.573 RESID 212 (D): CA 57.047 57.047 56.401 0.646 RESID 212 (D): CB 39.207 39.207 40.473 -1.266 RESID 212 (D): H 8.048 8.048 8.528 -0.480 RESID 213 (V): N 118.979 118.979 118.674 0.305 RESID 213 (V): HA 3.256 3.256 3.382 -0.126 RESID 213 (V): C 176.598 176.598 177.014 -0.416 RESID 213 (V): CA 66.634 66.634 65.642 0.992 RESID 213 (V): CB 31.517 31.517 31.116 0.401 RESID 213 (V): H 6.408 6.408 7.656 -1.248 RESID 214 (D): N 117.618 117.618 120.262 -2.644 RESID 214 (D): HA 4.322 4.322 4.383 -0.061 RESID 214 (D): C 179.051 179.051 177.731 1.320 RESID 214 (D): CA 57.621 57.621 57.407 0.214 RESID 214 (D): CB 41.161 41.161 41.093 0.068 RESID 214 (D): H 7.252 7.252 7.519 -0.267 RESID 215 (R): N 118.058 118.058 119.785 -1.727 RESID 215 (R): HA 3.874 3.874 3.966 -0.092 RESID 215 (R): C 178.080 178.080 177.634 0.446 RESID 215 (R): CA 59.778 59.778 58.776 1.002 RESID 215 (R): CB 30.535 30.535 30.308 0.227 RESID 215 (R): H 8.050 8.050 7.488 0.562 RESID 216 (A): N 121.746 121.746 121.426 0.320 RESID 216 (A): HA 4.028 4.028 3.948 0.080 RESID 216 (A): C 179.582 179.582 179.281 0.301 RESID 216 (A): CA 55.679 55.679 54.849 0.830 RESID 216 (A): CB 19.163 19.163 18.993 0.170 RESID 216 (A): H 8.374 8.374 7.979 0.395 RESID 217 (I): N 118.266 118.266 119.618 -1.352 RESID 217 (I): HA 3.489 3.489 4.027 -0.538 RESID 217 (I): C 178.360 178.360 177.779 0.581 RESID 217 (I): CA 65.847 65.847 64.437 1.410 RESID 217 (I): CB 39.227 39.227 37.838 1.389 RESID 217 (I): H 8.091 8.091 7.487 0.604 RESID 218 (R): N 117.035 117.035 118.689 -1.654 RESID 218 (R): HA 4.056 4.056 3.903 0.153 RESID 218 (R): C 178.981 178.981 177.093 1.888 RESID 218 (R): CA 59.290 59.290 58.700 0.590 RESID 218 (R): CB 30.460 30.460 29.822 0.638 RESID 218 (R): H 8.051 8.051 8.022 0.029 RESID 219 (Q): N 114.358 114.358 114.684 -0.326 RESID 219 (Q): HA 4.101 4.101 4.198 -0.097 RESID 219 (Q): C 178.066 178.066 175.751 2.315 RESID 219 (Q): CA 57.782 57.782 55.809 1.972 RESID 219 (Q): CB 29.583 29.583 29.545 0.038 RESID 219 (Q): H 8.363 8.363 7.674 0.689 RESID 220 (Y): N 113.777 113.777 115.720 -1.943 RESID 220 (Y): HA 5.085 5.085 4.697 0.388 RESID 220 (Y): C 176.227 176.227 175.201 1.026 RESID 220 (Y): CA 57.580 57.580 57.055 0.525 RESID 220 (Y): CB 39.516 39.516 40.288 -0.773 RESID 220 (Y): H 8.256 8.256 7.585 0.671 RESID 221 (D): N 119.689 119.689 121.056 -1.367 RESID 221 (D): HA 4.682 4.682 4.577 0.105 RESID 221 (D): C 178.120 178.120 177.521 0.599 RESID 221 (D): CA 58.312 58.312 56.473 1.839 RESID 221 (D): CB 41.692 41.692 41.100 0.592 RESID 221 (D): H 8.092 8.092 7.901 0.191 RESID 222 (G): N 118.502 118.502 113.860 4.642 RESID 222 (G): C 173.383 173.383 174.209 -0.826 RESID 222 (G): CA 46.114 46.114 45.165 0.949 RESID 222 (G): H 8.719 8.719 8.857 -0.138 RESID 223 (A): N 123.071 123.071 125.148 -2.077 RESID 223 (A): HA 4.477 4.477 4.375 0.102 RESID 223 (A): C 175.418 175.418 176.869 -1.451 RESID 223 (A): CA 51.387 51.387 51.790 -0.403 RESID 223 (A): CB 20.259 20.259 18.895 1.364 RESID 223 (A): H 7.985 7.985 7.781 0.204 RESID 224 (F): N 116.971 116.971 124.079 -7.108 RESID 224 (F): HA 4.992 4.992 4.338 0.654 RESID 224 (F): C 175.993 175.993 175.634 0.359 RESID 224 (F): CA 58.217 58.217 60.235 -2.018 RESID 224 (F): CB 40.100 40.100 38.479 1.621 RESID 224 (F): H 8.447 8.447 8.484 -0.037 RESID 225 (F): N 125.180 125.180 127.572 -2.392 RESID 225 (F): HA 4.493 4.493 4.580 -0.087 RESID 225 (F): C 174.544 174.544 175.161 -0.617 RESID 225 (F): CA 56.139 56.139 57.635 -1.496 RESID 225 (F): CB 40.938 40.938 41.712 -0.774 RESID 225 (F): H 9.105 9.105 8.886 0.219 RESID 226 (M): N 126.209 126.209 126.203 0.006 RESID 226 (M): HA 3.454 3.454 3.901 -0.447 RESID 226 (M): C 174.537 174.537 175.724 -1.187 RESID 226 (M): CA 57.597 57.597 55.337 2.260 RESID 226 (M): CB 29.459 29.459 31.176 -1.717 RESID 226 (M): H 9.028 9.028 8.840 0.188 RESID 227 (D): N 109.577 109.577 116.003 -6.426 RESID 227 (D): HA 4.153 4.153 4.337 -0.184 RESID 227 (D): C 174.977 174.977 175.001 -0.024 RESID 227 (D): CA 55.721 55.721 55.705 0.016 RESID 227 (D): CB 39.977 39.977 40.757 -0.780 RESID 227 (D): H 8.292 8.292 8.831 -0.539 RESID 228 (R): N 118.066 118.066 117.510 0.556 RESID 228 (R): HA 4.593 4.593 4.391 0.202 RESID 228 (R): C 173.905 173.905 174.300 -0.395 RESID 228 (R): CA 54.376 54.376 54.106 0.270 RESID 228 (R): CB 33.387 33.387 33.601 -0.214 RESID 228 (R): H 7.610 7.610 7.266 0.344 RESID 229 (K): N 122.075 122.075 122.358 -0.283 RESID 229 (K): HA 4.249 4.249 4.182 0.067 RESID 229 (K): C 177.043 177.043 176.521 0.522 RESID 229 (K): CA 55.677 55.677 55.144 0.533 RESID 229 (K): CB 32.146 32.146 30.939 1.207 RESID 229 (K): H 8.348 8.348 8.164 0.184 RESID 230 (I): N 123.183 123.183 120.486 2.697 RESID 230 (I): HA 4.786 4.786 3.838 0.948 RESID 230 (I): CA 61.410 61.410 62.121 -0.711 RESID 230 (I): CB 40.539 40.539 38.439 2.100 RESID 230 (I): H 8.741 8.741 8.095 0.646 RESID 231 (F): N 118.603 118.603 123.756 -5.153 RESID 231 (F): HA 5.678 5.678 5.531 0.147 RESID 231 (F): CA 54.470 54.470 55.450 -0.980 RESID 231 (F): CB 42.065 42.065 42.028 0.037 RESID 231 (F): H 7.569 7.569 8.181 -0.612 RESID 232 (V): N 123.454 123.454 121.073 2.381 RESID 232 (V): HA 5.054 5.054 5.066 -0.012 RESID 232 (V): C 174.146 174.146 174.627 -0.481 RESID 232 (V): CA 61.131 61.131 59.911 1.220 RESID 232 (V): CB 35.551 35.551 35.945 -0.394 RESID 232 (V): H 9.221 9.221 9.611 -0.390 RESID 233 (R): N 122.519 122.519 128.397 -5.878 RESID 233 (R): HA 4.889 4.889 4.781 0.108 RESID 233 (R): C 174.750 174.750 175.489 -0.739 RESID 233 (R): CA 53.555 53.555 54.506 -0.951 RESID 233 (R): CB 34.467 34.467 32.228 2.239 RESID 233 (R): H 9.087 9.087 8.986 0.101 RESID 234 (Q): N 120.888 120.888 122.462 -1.574 RESID 234 (Q): HA 4.275 4.275 4.232 0.043 RESID 234 (Q): C 175.617 175.617 175.469 0.148 RESID 234 (Q): CA 57.371 57.371 55.941 1.430 RESID 234 (Q): CB 29.362 29.362 29.256 0.106 RESID 234 (Q): H 8.928 8.928 8.572 0.356 RESID 235 (D): N 124.925 124.925 125.349 -0.424 RESID 235 (D): HA 4.835 4.835 4.611 0.224 RESID 235 (D): CA 53.813 53.813 54.858 -1.045 RESID 235 (D): CB 41.617 41.617 41.639 -0.022 RESID 235 (D): H 8.277 8.277 8.373 -0.096 N HA C CA CB H RESID 144 (A): 2.297 0.298 0.519 -0.506 1.160 0.121 RESID 145 (R): 2.895 0.403 0.451 -0.354 1.691 0.027 RESID 146 (E): 2.732 0.056 1.707 -0.868 -0.435 0.522 RESID 147 (L): -0.543 -0.505 2.032 0.825 -1.107 0.338 RESID 148 (D): 2.282 -0.691 2.354 0.321 -1.993 -0.928 RESID 149 (S): -1.320 -0.224 2.094 0.823 -0.833 -0.432 RESID 150 (T): 0.605 -0.385 1.983 0.804 -0.344 0.233 RESID 151 (Y): 2.283 -0.466 0.769 0.056 -1.668 -0.499 RESID 152 (E): -0.679 -0.286 0.831 0.227 -0.995 -0.398 RESID 153 (E): -0.640 -0.425 0.905 0.518 -0.486 -0.390 RESID 154 (K): -2.613 -0.200 0.880 0.762 -0.979 -0.192 RESID 155 (V): -1.804 -0.345 0.397 0.272 0.520 -0.313 RESID 156 (N): -1.001 -0.231 1.154 -0.141 -2.267 -0.696 RESID 157 (R): -2.130 -0.323 0.340 -0.132 -1.144 -0.432 RESID 158 (N): 0.594 0.126 ----- -0.218 -1.461 0.327 RESID 159 (Y): -5.116 ----- ----- -1.536 ----- -0.500 RESID 162 (S): ----- 0.353 1.281 0.360 0.744 ----- RESID 163 (I): -3.463 -0.044 0.891 -1.095 -1.641 0.431 RESID 164 (F): -0.791 -0.544 0.395 1.177 -0.948 0.210 RESID 165 (V): 0.977 0.533 ----- -1.228 1.766 0.042 RESID 167 (N): ----- -0.375 0.048 0.498 -1.768 ----- RESID 168 (L): -2.094 0.154 ----- -1.808 0.930 0.451 RESID 169 (T): ----- 0.139 ----- -2.456 -0.468 ----- RESID 170 (Y): -2.945 ----- ----- -1.964 ----- 0.086 RESID 171 (D): -1.968 -0.001 -0.452 -0.526 -0.521 -0.313 RESID 172 (S): -0.728 0.004 1.649 -0.490 0.873 -0.691 RESID 173 (T): 1.041 0.182 ----- 0.773 -0.979 0.990 RESID 174 (P): ----- -0.310 0.314 0.287 -0.573 ----- RESID 175 (E): 1.875 -0.087 0.609 1.285 -0.633 -0.082 RESID 176 (D): 0.352 -0.059 1.323 1.131 0.698 -0.101 RESID 177 (L): -1.793 -0.073 -0.082 0.381 0.448 0.020 RESID 178 (T): 0.278 -0.261 0.462 -0.024 -0.149 0.131 RESID 179 (E): 2.204 -0.070 0.866 0.765 -0.298 0.289 RESID 180 (F): 0.268 0.026 1.299 0.300 1.013 0.244 RESID 181 (F): -5.330 0.032 -0.758 1.544 -1.173 -0.296 RESID 182 (S): 3.353 1.055 -1.594 1.509 0.792 -0.466 RESID 183 (Q): -3.598 -0.114 0.162 -0.205 1.382 -0.484 RESID 184 (I): -0.234 -0.097 -1.707 -1.647 -1.084 0.042 RESID 185 (G): -2.149 ----- -2.103 -1.329 ----- -0.200 RESID 186 (K): -5.671 -0.535 2.054 2.149 -2.932 -0.113 RESID 187 (V): 0.256 0.418 0.120 -1.591 1.849 0.278 RESID 188 (V): 3.832 -0.453 0.387 0.824 0.216 0.444 RESID 189 (R): -4.085 -0.069 -1.673 0.060 -1.556 -0.235 RESID 190 (A): -1.968 -0.077 -1.227 0.640 2.223 -0.391 RESID 191 (D): -1.873 -0.012 -1.023 -1.092 2.082 0.090 RESID 192 (I): -3.946 -0.015 1.354 -3.423 -2.394 0.235 RESID 193 (I): 5.721 0.140 ----- -0.394 -1.216 0.678 RESID 194 (T): -3.327 0.327 ----- -1.571 1.238 -0.273 RESID 196 (R): ----- -0.442 ----- 1.413 1.350 ----- RESID 197 (G): -4.582 ----- ----- 0.753 ----- 0.773 RESID 198 (H): -1.788 0.288 ----- -1.775 -0.299 -0.224 RESID 199 (H): ----- -0.547 ----- 1.020 2.070 ----- RESID 201 (G): ----- ----- -0.442 1.181 ----- ----- RESID 202 (M): -4.957 0.521 -1.374 -1.692 2.694 -0.274 RESID 203 (G): -2.353 ----- -2.240 -0.396 ----- 0.637 RESID 204 (T): -2.673 -0.152 0.115 -0.829 -0.318 -0.049 RESID 205 (V): 0.493 -0.707 -1.703 -0.092 -1.035 -0.848 RESID 206 (E): 4.912 -0.573 -0.102 0.307 -0.854 -0.497 RESID 207 (F): 3.271 0.106 -1.374 0.816 -1.191 0.019 RESID 208 (T): -6.366 0.026 -1.350 -0.840 1.610 1.253 RESID 209 (N): -4.775 0.231 -0.442 -1.725 1.885 -0.681 RESID 210 (S): -0.652 -0.349 0.673 1.064 -1.469 -0.016 RESID 211 (D): 4.021 0.108 1.360 0.084 -0.356 -0.213 RESID 212 (D): 3.161 -0.463 -0.573 0.646 -1.266 -0.480 RESID 213 (V): 0.305 -0.126 -0.416 0.992 0.401 -1.248 RESID 214 (D): -2.644 -0.061 1.320 0.214 0.068 -0.267 RESID 215 (R): -1.727 -0.092 0.446 1.002 0.227 0.562 RESID 216 (A): 0.320 0.080 0.301 0.830 0.170 0.395 RESID 217 (I): -1.352 -0.538 0.581 1.410 1.389 0.604 RESID 218 (R): -1.654 0.153 1.888 0.590 0.638 0.029 RESID 219 (Q): -0.326 -0.097 2.315 1.972 0.038 0.689 RESID 220 (Y): -1.943 0.388 1.026 0.525 -0.773 0.671 RESID 221 (D): -1.367 0.105 0.599 1.839 0.592 0.191 RESID 222 (G): 4.642 ----- -0.826 0.949 ----- -0.138 RESID 223 (A): -2.077 0.102 -1.451 -0.403 1.364 0.204 RESID 224 (F): -7.108 0.654 0.359 -2.018 1.621 -0.037 RESID 225 (F): -2.392 -0.087 -0.617 -1.496 -0.774 0.219 RESID 226 (M): 0.006 -0.447 -1.187 2.260 -1.717 0.188 RESID 227 (D): -6.426 -0.184 -0.024 0.016 -0.780 -0.539 RESID 228 (R): 0.556 0.202 -0.395 0.270 -0.214 0.344 RESID 229 (K): -0.283 0.067 0.522 0.533 1.207 0.184 RESID 230 (I): 2.697 0.948 ----- -0.711 2.100 0.646 RESID 231 (F): -5.153 0.147 ----- -0.980 0.037 -0.612 RESID 232 (V): 2.381 -0.012 -0.481 1.220 -0.394 -0.390 RESID 233 (R): -5.878 0.108 -0.739 -0.951 2.239 0.101 RESID 234 (Q): -1.574 0.043 0.148 1.430 0.106 0.356 RESID 235 (D): -0.424 0.224 ----- -1.045 -0.022 -0.096 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 80 Average Difference: 0.896 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 90 Average Difference: 0.033 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 72 Average Difference: -0.208 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 88 Average Difference: -0.016 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 81 Average Difference: 0.018 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 80 Average Difference: 0.009 +/- 0.458 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.178 -0.677 RESID 143 (S): C 174.327 174.327 173.186 1.141 RESID 143 (S): CA 58.230 58.230 58.039 0.190 RESID 143 (S): CB 64.076 64.076 64.616 -0.540 RESID 144 (A): N 126.127 126.127 124.442 1.685 RESID 144 (A): HA 4.328 4.328 5.108 -0.780 RESID 144 (A): C 177.793 177.793 175.431 2.362 RESID 144 (A): CA 52.733 52.733 51.602 1.131 RESID 144 (A): CB 19.039 19.039 21.099 -2.060 RESID 144 (A): H 8.521 8.521 8.672 -0.151 RESID 145 (R): N 120.010 120.010 120.538 -0.528 RESID 145 (R): HA 4.279 4.279 4.873 -0.594 RESID 145 (R): C 176.435 176.435 174.309 2.126 RESID 145 (R): CA 56.209 56.209 56.339 -0.130 RESID 145 (R): CB 30.643 30.643 31.945 -1.302 RESID 145 (R): H 8.298 8.298 9.190 -0.892 RESID 146 (E): N 121.796 121.796 124.404 -2.608 RESID 146 (E): HA 4.240 4.240 4.933 -0.693 RESID 146 (E): C 176.617 176.617 174.762 1.855 RESID 146 (E): CA 56.707 56.707 55.326 1.381 RESID 146 (E): CB 30.008 30.008 31.633 -1.625 RESID 146 (E): H 8.399 8.399 8.613 -0.214 RESID 147 (L): N 122.268 122.268 118.876 3.392 RESID 147 (L): HA 4.316 4.316 5.081 -0.765 RESID 147 (L): C 177.156 177.156 174.773 2.383 RESID 147 (L): CA 55.213 55.213 54.221 0.992 RESID 147 (L): CB 42.229 42.229 44.260 -2.031 RESID 147 (L): H 8.219 8.219 8.998 -0.779 RESID 148 (D): N 120.880 120.880 119.289 1.591 RESID 148 (D): HA 4.631 4.631 5.189 -0.558 RESID 148 (D): C 176.572 176.572 174.364 2.208 RESID 148 (D): CA 54.369 54.369 53.671 0.698 RESID 148 (D): CB 41.162 41.162 43.340 -2.178 RESID 148 (D): H 8.262 8.262 9.208 -0.946 RESID 149 (S): N 116.535 116.535 115.245 1.290 RESID 149 (S): HA 4.478 4.478 5.063 -0.585 RESID 149 (S): C 174.960 174.960 172.402 2.558 RESID 149 (S): CA 58.794 58.794 58.043 0.751 RESID 149 (S): CB 63.605 63.605 65.085 -1.480 RESID 149 (S): H 8.301 8.301 8.704 -0.403 RESID 150 (T): N 115.401 115.401 116.546 -1.145 RESID 150 (T): HA 4.288 4.288 4.869 -0.581 RESID 150 (T): C 174.560 174.560 172.532 2.028 RESID 150 (T): CA 62.479 62.479 62.048 0.431 RESID 150 (T): CB 69.582 69.582 69.815 -0.233 RESID 150 (T): H 8.226 8.226 8.593 -0.367 RESID 151 (Y): N 122.283 122.283 120.902 1.381 RESID 151 (Y): HA 4.495 4.495 5.290 -0.795 RESID 151 (Y): C 175.600 175.600 173.477 2.123 RESID 151 (Y): CA 58.422 58.422 57.090 1.333 RESID 151 (Y): CB 38.691 38.691 39.878 -1.187 RESID 151 (Y): H 8.087 8.087 8.660 -0.573 RESID 152 (E): N 122.693 122.693 120.663 2.030 RESID 152 (E): HA 4.195 4.195 4.486 -0.291 RESID 152 (E): C 175.991 175.991 174.860 1.131 RESID 152 (E): CA 56.443 56.443 55.584 0.859 RESID 152 (E): CB 30.559 30.559 31.899 -1.340 RESID 152 (E): H 8.140 8.140 8.635 -0.495 RESID 153 (E): N 122.225 122.225 121.090 1.135 RESID 153 (E): HA 4.184 4.184 4.698 -0.514 RESID 153 (E): C 176.501 176.501 175.735 0.766 RESID 153 (E): CA 56.672 56.672 56.013 0.659 RESID 153 (E): CB 30.187 30.187 31.054 -0.867 RESID 153 (E): H 8.280 8.280 8.588 -0.308 RESID 154 (K): N 122.537 122.537 121.804 0.733 RESID 154 (K): HA 4.298 4.298 4.734 -0.436 RESID 154 (K): C 176.541 176.541 175.146 1.395 RESID 154 (K): CA 56.317 56.317 55.949 0.368 RESID 154 (K): CB 32.681 32.681 33.582 -0.901 RESID 154 (K): H 8.311 8.311 8.604 -0.293 RESID 155 (V): N 120.637 120.637 120.300 0.337 RESID 155 (V): HA 4.062 4.062 4.216 -0.154 RESID 155 (V): C 175.756 175.756 174.915 0.841 RESID 155 (V): CA 62.132 62.132 62.655 -0.523 RESID 155 (V): CB 32.845 32.845 33.618 -0.773 RESID 155 (V): H 8.032 8.032 8.294 -0.262 RESID 156 (N): N 122.651 122.651 122.971 -0.320 RESID 156 (N): HA 4.679 4.679 4.765 -0.086 RESID 156 (N): C 174.685 174.685 175.665 -0.980 RESID 156 (N): CA 53.049 53.049 53.486 -0.437 RESID 156 (N): CB 38.609 38.609 38.795 -0.186 RESID 156 (N): H 8.477 8.477 8.723 -0.246 RESID 157 (R): N 121.783 121.783 116.014 5.769 RESID 157 (R): HA 4.212 4.212 4.011 0.201 RESID 157 (R): C 174.940 174.940 175.318 -0.378 RESID 157 (R): CA 55.596 55.596 56.609 -1.013 RESID 157 (R): CB 31.312 31.312 27.861 3.451 RESID 157 (R): H 8.023 8.023 8.471 -0.448 RESID 158 (N): N 120.594 120.594 114.951 5.643 RESID 158 (N): HA 4.675 4.675 4.325 0.350 RESID 158 (N): CA 52.438 52.438 55.626 -3.188 RESID 158 (N): CB 38.000 38.000 38.753 -0.753 RESID 158 (N): H 8.405 8.405 8.317 0.088 RESID 159 (Y): N 113.919 113.919 114.365 -0.446 RESID 159 (Y): CA 57.472 57.472 59.128 -1.656 RESID 159 (Y): H 7.781 7.781 8.516 -0.735 RESID 162 (S): HA 5.914 5.914 5.341 0.573 RESID 162 (S): C 173.659 173.659 172.277 1.382 RESID 162 (S): CA 57.360 57.360 57.006 0.354 RESID 162 (S): CB 65.974 65.974 66.614 -0.640 RESID 163 (I): N 113.537 113.537 114.309 -0.772 RESID 163 (I): HA 5.049 5.049 5.103 -0.054 RESID 163 (I): C 173.998 173.998 173.245 0.753 RESID 163 (I): CA 59.035 59.035 59.976 -0.941 RESID 163 (I): CB 40.642 40.642 42.362 -1.720 RESID 163 (I): H 8.975 8.975 9.042 -0.067 RESID 164 (F): N 123.425 123.425 124.935 -1.510 RESID 164 (F): HA 4.933 4.933 5.460 -0.527 RESID 164 (F): C 173.607 173.607 173.527 0.080 RESID 164 (F): CA 56.523 56.523 55.460 1.063 RESID 164 (F): CB 42.209 42.209 43.420 -1.211 RESID 164 (F): H 9.243 9.243 9.091 0.152 RESID 165 (V): N 125.968 125.968 119.655 6.313 RESID 165 (V): HA 5.045 5.045 4.793 0.252 RESID 165 (V): CA 59.252 59.252 60.074 -0.822 RESID 165 (V): CB 34.104 34.104 32.535 1.569 RESID 165 (V): H 8.579 8.579 8.246 0.333 RESID 167 (N): HA 4.417 4.417 5.130 -0.713 RESID 167 (N): C 175.016 175.016 173.403 1.613 RESID 167 (N): CA 53.515 53.515 53.084 0.431 RESID 167 (N): CB 37.868 37.868 42.231 -4.363 RESID 168 (L): N 113.899 113.899 122.790 -8.891 RESID 168 (L): HA 4.268 4.268 4.454 -0.186 RESID 168 (L): CA 52.958 52.958 55.505 -2.547 RESID 168 (L): CB 43.094 43.094 43.665 -0.571 RESID 168 (L): H 7.656 7.656 8.160 -0.504 RESID 169 (T): HA 3.961 3.961 4.514 -0.553 RESID 169 (T): CA 60.918 60.918 61.416 -0.498 RESID 169 (T): CB 69.187 69.187 71.088 -1.901 RESID 170 (Y): N 120.291 120.291 128.370 -8.079 RESID 170 (Y): CA 57.571 57.571 59.735 -2.164 RESID 170 (Y): H 8.350 8.350 8.882 -0.532 RESID 171 (D): N 114.303 114.303 116.979 -2.676 RESID 171 (D): HA 4.665 4.665 4.585 0.080 RESID 171 (D): C 176.165 176.165 175.770 0.395 RESID 171 (D): CA 53.828 53.828 54.307 -0.479 RESID 171 (D): CB 40.825 40.825 41.698 -0.873 RESID 171 (D): H 7.581 7.581 7.653 -0.072 RESID 172 (S): N 116.157 116.157 114.684 1.473 RESID 172 (S): HA 4.380 4.380 4.478 -0.098 RESID 172 (S): C 175.420 175.420 173.212 2.208 RESID 172 (S): CA 58.924 58.924 58.387 0.537 RESID 172 (S): CB 64.675 64.675 63.355 1.319 RESID 172 (S): H 7.221 7.221 7.673 -0.452 RESID 173 (T): N 113.964 113.964 116.350 -2.386 RESID 173 (T): HA 5.038 5.038 4.690 0.348 RESID 173 (T): CA 59.237 59.237 60.216 -0.979 RESID 173 (T): CB 70.154 70.154 69.885 0.269 RESID 173 (T): H 9.254 9.254 8.218 1.036 RESID 174 (P): HA 3.965 3.965 4.306 -0.341 RESID 174 (P): C 178.990 178.990 178.254 0.736 RESID 174 (P): CA 65.827 65.827 65.043 0.784 RESID 174 (P): CB 31.547 31.547 31.939 -0.392 RESID 175 (E): N 119.405 119.405 118.941 0.464 RESID 175 (E): HA 4.016 4.016 4.072 -0.056 RESID 175 (E): C 178.932 178.932 178.788 0.144 RESID 175 (E): CA 60.933 60.933 60.035 0.898 RESID 175 (E): CB 28.356 28.356 29.093 -0.737 RESID 175 (E): H 8.692 8.692 9.076 -0.384 RESID 176 (D): N 120.845 120.845 120.902 -0.057 RESID 176 (D): HA 4.492 4.492 4.477 0.015 RESID 176 (D): C 179.823 179.823 178.862 0.961 RESID 176 (D): CA 57.793 57.793 57.245 0.548 RESID 176 (D): CB 41.541 41.541 40.742 0.799 RESID 176 (D): H 7.939 7.939 7.707 0.232 RESID 177 (L): N 118.240 118.240 119.950 -1.710 RESID 177 (L): HA 4.059 4.059 4.190 -0.131 RESID 177 (L): C 178.793 178.793 179.222 -0.429 RESID 177 (L): CA 57.995 57.995 57.935 0.060 RESID 177 (L): CB 42.415 42.415 41.878 0.537 RESID 177 (L): H 7.603 7.603 7.990 -0.387 RESID 178 (T): N 116.861 116.861 116.278 0.583 RESID 178 (T): HA 3.686 3.686 4.000 -0.314 RESID 178 (T): C 176.966 176.966 176.502 0.464 RESID 178 (T): CA 67.701 67.701 67.470 0.231 RESID 178 (T): CB 68.226 68.226 68.373 -0.147 RESID 178 (T): H 8.617 8.617 8.171 0.446 RESID 179 (E): N 123.029 123.029 121.931 1.098 RESID 179 (E): HA 4.015 4.015 4.051 -0.036 RESID 179 (E): C 178.447 178.447 178.545 -0.098 RESID 179 (E): CA 59.742 59.742 59.229 0.513 RESID 179 (E): CB 29.412 29.412 29.698 -0.286 RESID 179 (E): H 8.356 8.356 8.153 0.203 RESID 180 (F): N 118.665 118.665 120.014 -1.349 RESID 180 (F): HA 4.255 4.255 4.085 0.170 RESID 180 (F): C 178.367 178.367 177.296 1.071 RESID 180 (F): CA 61.118 61.118 61.060 0.058 RESID 180 (F): CB 40.514 40.514 39.250 1.264 RESID 180 (F): H 7.705 7.705 7.912 -0.207 RESID 181 (F): N 113.185 113.185 118.306 -5.121 RESID 181 (F): HA 4.092 4.092 4.197 -0.104 RESID 181 (F): C 177.234 177.234 178.128 -0.894 RESID 181 (F): CA 62.747 62.747 61.216 1.531 RESID 181 (F): CB 38.034 38.034 39.105 -1.071 RESID 181 (F): H 8.564 8.564 8.739 -0.175 RESID 182 (S): N 117.147 117.147 113.630 3.517 RESID 182 (S): HA 5.255 5.255 4.208 1.047 RESID 182 (S): C 174.694 174.694 176.734 -2.040 RESID 182 (S): CA 61.462 61.462 60.617 0.845 RESID 182 (S): CB 63.172 63.172 62.364 0.808 RESID 182 (S): H 8.077 8.077 8.532 -0.455 RESID 183 (Q): N 117.568 117.568 121.509 -3.941 RESID 183 (Q): HA 4.062 4.062 4.188 -0.126 RESID 183 (Q): C 177.453 177.453 177.348 0.105 RESID 183 (Q): CA 58.019 58.019 58.245 -0.226 RESID 183 (Q): CB 29.984 29.984 28.436 1.548 RESID 183 (Q): H 7.163 7.163 7.771 -0.608 RESID 184 (I): N 117.195 117.195 115.471 1.724 RESID 184 (I): HA 4.021 4.021 4.082 -0.061 RESID 184 (I): C 175.303 175.303 176.844 -1.541 RESID 184 (I): CA 60.093 60.093 61.630 -1.537 RESID 184 (I): CB 37.043 37.043 38.132 -1.089 RESID 184 (I): H 7.761 7.761 7.796 -0.035 RESID 185 (G): N 105.572 105.572 107.217 -1.645 RESID 185 (G): C 170.411 170.411 172.573 -2.162 RESID 185 (G): CA 44.473 44.473 45.443 -0.970 RESID 185 (G): H 7.329 7.329 7.823 -0.494 RESID 186 (K): N 117.731 117.731 122.164 -4.433 RESID 186 (K): HA 4.191 4.191 4.680 -0.489 RESID 186 (K): C 176.635 176.635 174.707 1.928 RESID 186 (K): CA 57.459 57.459 55.356 2.103 RESID 186 (K): CB 32.474 32.474 35.287 -2.813 RESID 186 (K): H 8.296 8.296 8.251 0.045 RESID 187 (V): N 127.649 127.649 125.558 2.091 RESID 187 (V): HA 4.080 4.080 3.637 0.443 RESID 187 (V): C 176.724 176.724 176.606 0.118 RESID 187 (V): CA 61.686 61.686 62.872 -1.186 RESID 187 (V): CB 33.542 33.542 32.054 1.488 RESID 187 (V): H 8.725 8.725 8.450 0.275 RESID 188 (V): N 128.482 128.482 124.715 3.767 RESID 188 (V): HA 3.724 3.724 4.337 -0.613 RESID 188 (V): C 176.170 176.170 175.694 0.476 RESID 188 (V): CA 64.359 64.359 62.716 1.643 RESID 188 (V): CB 32.817 32.817 32.950 -0.133 RESID 188 (V): H 9.224 9.224 8.872 0.352 RESID 189 (R): N 114.691 114.691 118.898 -4.207 RESID 189 (R): HA 4.453 4.453 4.523 -0.070 RESID 189 (R): C 172.118 172.118 173.784 -1.666 RESID 189 (R): CA 55.276 55.276 55.859 -0.583 RESID 189 (R): CB 32.400 32.400 34.277 -1.877 RESID 189 (R): H 7.221 7.221 7.642 -0.421 RESID 190 (A): N 123.740 123.740 125.367 -1.627 RESID 190 (A): HA 5.090 5.090 5.286 -0.196 RESID 190 (A): C 174.812 174.812 175.600 -0.788 RESID 190 (A): CA 50.800 50.800 50.164 0.636 RESID 190 (A): CB 23.453 23.453 22.037 1.416 RESID 190 (A): H 8.126 8.126 8.435 -0.309 RESID 191 (D): N 117.983 117.983 120.075 -2.092 RESID 191 (D): HA 4.951 4.951 4.943 0.008 RESID 191 (D): C 174.117 174.117 175.129 -1.012 RESID 191 (D): CA 53.379 53.379 54.205 -0.826 RESID 191 (D): CB 45.467 45.467 43.943 1.524 RESID 191 (D): H 8.810 8.810 8.648 0.162 RESID 192 (I): N 119.482 119.482 122.159 -2.677 RESID 192 (I): HA 4.363 4.363 4.460 -0.097 RESID 192 (I): C 176.289 176.289 175.573 0.716 RESID 192 (I): CA 57.758 57.758 61.414 -3.656 RESID 192 (I): CB 37.752 37.752 40.324 -2.571 RESID 192 (I): H 8.420 8.420 8.392 0.028 RESID 193 (I): N 128.031 128.031 117.860 10.171 RESID 193 (I): HA 4.103 4.103 4.215 -0.112 RESID 193 (I): CA 61.236 61.236 60.981 0.255 RESID 193 (I): CB 37.317 37.317 38.471 -1.154 RESID 193 (I): H 8.395 8.395 7.581 0.814 RESID 194 (T): N 117.495 117.495 112.688 4.807 RESID 194 (T): HA 5.051 5.051 4.669 0.382 RESID 194 (T): CA 59.175 59.175 60.513 -1.338 RESID 194 (T): CB 71.949 71.949 70.250 1.699 RESID 194 (T): H 8.088 8.088 7.826 0.262 RESID 196 (R): HA 3.921 3.921 4.534 -0.613 RESID 196 (R): CA 56.997 56.997 55.403 1.594 RESID 196 (R): CB 30.689 30.689 30.241 0.448 RESID 197 (G): N 103.986 103.986 107.687 -3.701 RESID 197 (G): CA 45.040 45.040 45.472 -0.432 RESID 197 (G): H 8.647 8.647 7.554 1.093 RESID 198 (H): N 118.778 118.778 120.722 -1.944 RESID 198 (H): HA 4.805 4.805 4.635 0.170 RESID 198 (H): CA 54.562 54.562 56.679 -2.117 RESID 198 (H): CB 30.115 30.115 30.438 -0.323 RESID 198 (H): H 8.028 8.028 7.852 0.176 RESID 199 (H): HA 4.110 4.110 4.093 0.017 RESID 199 (H): CA 57.666 57.666 56.953 0.713 RESID 199 (H): CB 32.477 32.477 30.310 2.167 RESID 201 (G): C 173.435 173.435 172.196 1.239 RESID 201 (G): CA 46.908 46.908 45.222 1.686 RESID 202 (M): N 114.795 114.795 114.199 0.596 RESID 202 (M): HA 5.253 5.253 5.131 0.122 RESID 202 (M): C 174.086 174.086 174.293 -0.207 RESID 202 (M): CA 53.424 53.424 53.423 0.001 RESID 202 (M): CB 37.414 37.414 36.099 1.315 RESID 202 (M): H 7.381 7.381 7.272 0.109 RESID 203 (G): N 108.519 108.519 107.490 1.029 RESID 203 (G): C 169.939 169.939 171.955 -2.016 RESID 203 (G): CA 45.516 45.516 46.075 -0.559 RESID 203 (G): H 8.930 8.930 8.479 0.451 RESID 204 (T): N 109.307 109.307 116.142 -6.835 RESID 204 (T): HA 5.363 5.363 5.377 -0.014 RESID 204 (T): C 173.412 173.412 172.896 0.516 RESID 204 (T): CA 59.086 59.086 62.148 -3.062 RESID 204 (T): CB 72.233 72.233 72.891 -0.659 RESID 204 (T): H 8.878 8.878 8.471 0.407 RESID 205 (V): N 119.920 119.920 121.842 -1.922 RESID 205 (V): HA 4.198 4.198 4.962 -0.764 RESID 205 (V): C 172.536 172.536 174.158 -1.622 RESID 205 (V): CA 61.308 61.308 60.983 0.325 RESID 205 (V): CB 34.756 34.756 35.872 -1.116 RESID 205 (V): H 8.039 8.039 9.273 -1.234 RESID 206 (E): N 127.799 127.799 122.133 5.666 RESID 206 (E): HA 4.731 4.731 4.995 -0.264 RESID 206 (E): C 175.324 175.324 175.229 0.095 RESID 206 (E): CA 54.943 54.943 55.074 -0.131 RESID 206 (E): CB 32.595 32.595 33.318 -0.723 RESID 206 (E): H 8.622 8.622 9.207 -0.585 RESID 207 (F): N 125.872 125.872 123.033 2.839 RESID 207 (F): HA 5.411 5.411 5.441 -0.030 RESID 207 (F): C 175.340 175.340 177.124 -1.784 RESID 207 (F): CA 57.473 57.473 56.121 1.352 RESID 207 (F): CB 41.255 41.255 42.398 -1.143 RESID 207 (F): H 9.010 9.010 9.244 -0.234 RESID 208 (T): N 109.186 109.186 113.509 -4.323 RESID 208 (T): HA 4.275 4.275 4.216 0.059 RESID 208 (T): C 174.237 174.237 174.568 -0.331 RESID 208 (T): CA 63.173 63.173 63.631 -0.458 RESID 208 (T): CB 70.987 70.987 69.435 1.552 RESID 208 (T): H 9.736 9.736 8.557 1.179 RESID 209 (N): N 114.673 114.673 118.359 -3.686 RESID 209 (N): HA 4.836 4.836 5.068 -0.232 RESID 209 (N): C 174.245 174.245 175.705 -1.460 RESID 209 (N): CA 52.944 52.944 52.597 0.347 RESID 209 (N): CB 41.333 41.333 42.075 -0.742 RESID 209 (N): H 7.654 7.654 7.996 -0.342 RESID 210 (S): N 113.247 113.247 117.542 -4.295 RESID 210 (S): HA 4.286 4.286 4.077 0.209 RESID 210 (S): C 176.809 176.809 175.631 1.178 RESID 210 (S): CA 60.490 60.490 61.531 -1.041 RESID 210 (S): CB 63.283 63.283 63.206 0.077 RESID 210 (S): H 8.607 8.607 8.925 -0.318 RESID 211 (D): N 127.074 127.074 120.469 6.605 RESID 211 (D): HA 4.487 4.487 4.572 -0.085 RESID 211 (D): C 178.971 178.971 178.299 0.672 RESID 211 (D): CA 57.524 57.524 56.889 0.634 RESID 211 (D): CB 40.017 40.017 40.444 -0.427 RESID 211 (D): H 8.430 8.430 8.788 -0.358 RESID 212 (D): N 121.159 121.159 121.195 -0.036 RESID 212 (D): HA 4.016 4.016 4.583 -0.568 RESID 212 (D): C 176.930 176.930 178.824 -1.894 RESID 212 (D): CA 57.047 57.047 57.144 -0.097 RESID 212 (D): CB 39.207 39.207 41.337 -2.130 RESID 212 (D): H 8.048 8.048 7.568 0.480 RESID 213 (V): N 118.979 118.979 120.382 -1.403 RESID 213 (V): HA 3.256 3.256 3.164 0.092 RESID 213 (V): C 176.598 176.598 176.938 -0.340 RESID 213 (V): CA 66.634 66.634 65.425 1.209 RESID 213 (V): CB 31.517 31.517 31.894 -0.377 RESID 213 (V): H 6.408 6.408 8.431 -2.023 RESID 214 (D): N 117.618 117.618 117.796 -0.178 RESID 214 (D): HA 4.322 4.322 4.358 -0.036 RESID 214 (D): C 179.051 179.051 177.547 1.504 RESID 214 (D): CA 57.621 57.621 56.269 1.353 RESID 214 (D): CB 41.161 41.161 40.716 0.445 RESID 214 (D): H 7.252 7.252 7.750 -0.498 RESID 215 (R): N 118.058 118.058 117.931 0.127 RESID 215 (R): HA 3.874 3.874 4.177 -0.303 RESID 215 (R): C 178.080 178.080 177.024 1.056 RESID 215 (R): CA 59.778 59.778 56.983 2.795 RESID 215 (R): CB 30.535 30.535 29.274 1.261 RESID 215 (R): H 8.050 8.050 7.511 0.539 RESID 216 (A): N 121.746 121.746 121.640 0.106 RESID 216 (A): HA 4.028 4.028 4.103 -0.075 RESID 216 (A): C 179.582 179.582 179.028 0.554 RESID 216 (A): CA 55.679 55.679 54.297 1.382 RESID 216 (A): CB 19.163 19.163 19.832 -0.669 RESID 216 (A): H 8.374 8.374 7.559 0.816 RESID 217 (I): N 118.266 118.266 119.515 -1.249 RESID 217 (I): HA 3.489 3.489 4.024 -0.535 RESID 217 (I): C 178.360 178.360 177.463 0.897 RESID 217 (I): CA 65.847 65.847 64.658 1.189 RESID 217 (I): CB 39.227 39.227 37.734 1.493 RESID 217 (I): H 8.091 8.091 7.759 0.332 RESID 218 (R): N 117.035 117.035 120.427 -3.392 RESID 218 (R): HA 4.056 4.056 4.004 0.052 RESID 218 (R): C 178.981 178.981 177.722 1.259 RESID 218 (R): CA 59.290 59.290 58.871 0.419 RESID 218 (R): CB 30.460 30.460 30.013 0.447 RESID 218 (R): H 8.051 8.051 8.220 -0.169 RESID 219 (Q): N 114.358 114.358 114.327 0.031 RESID 219 (Q): HA 4.101 4.101 4.204 -0.103 RESID 219 (Q): C 178.066 178.066 175.774 2.292 RESID 219 (Q): CA 57.782 57.782 56.538 1.244 RESID 219 (Q): CB 29.583 29.583 29.982 -0.399 RESID 219 (Q): H 8.363 8.363 7.773 0.590 RESID 220 (Y): N 113.777 113.777 115.621 -1.844 RESID 220 (Y): HA 5.085 5.085 4.772 0.313 RESID 220 (Y): C 176.227 176.227 175.232 0.995 RESID 220 (Y): CA 57.580 57.580 56.844 0.736 RESID 220 (Y): CB 39.516 39.516 40.432 -0.916 RESID 220 (Y): H 8.256 8.256 7.623 0.633 RESID 221 (D): N 119.689 119.689 121.039 -1.350 RESID 221 (D): HA 4.682 4.682 4.452 0.230 RESID 221 (D): C 178.120 178.120 177.264 0.856 RESID 221 (D): CA 58.312 58.312 56.452 1.860 RESID 221 (D): CB 41.692 41.692 40.869 0.823 RESID 221 (D): H 8.092 8.092 8.052 0.040 RESID 222 (G): N 118.502 118.502 113.424 5.078 RESID 222 (G): C 173.383 173.383 174.127 -0.744 RESID 222 (G): CA 46.114 46.114 44.885 1.229 RESID 222 (G): H 8.719 8.719 8.228 0.491 RESID 223 (A): N 123.071 123.071 125.041 -1.970 RESID 223 (A): HA 4.477 4.477 4.319 0.158 RESID 223 (A): C 175.418 175.418 176.762 -1.344 RESID 223 (A): CA 51.387 51.387 51.920 -0.534 RESID 223 (A): CB 20.259 20.259 18.980 1.279 RESID 223 (A): H 7.985 7.985 7.682 0.303 RESID 224 (F): N 116.971 116.971 124.340 -7.369 RESID 224 (F): HA 4.992 4.992 4.295 0.697 RESID 224 (F): C 175.993 175.993 175.396 0.597 RESID 224 (F): CA 58.217 58.217 60.043 -1.826 RESID 224 (F): CB 40.100 40.100 38.960 1.140 RESID 224 (F): H 8.447 8.447 8.320 0.127 RESID 225 (F): N 125.180 125.180 126.846 -1.666 RESID 225 (F): HA 4.493 4.493 4.645 -0.152 RESID 225 (F): C 174.544 174.544 174.931 -0.387 RESID 225 (F): CA 56.139 56.139 57.354 -1.215 RESID 225 (F): CB 40.938 40.938 41.333 -0.395 RESID 225 (F): H 9.105 9.105 9.007 0.098 RESID 226 (M): N 126.209 126.209 125.161 1.048 RESID 226 (M): HA 3.454 3.454 3.980 -0.526 RESID 226 (M): C 174.537 174.537 176.217 -1.680 RESID 226 (M): CA 57.597 57.597 55.639 1.958 RESID 226 (M): CB 29.459 29.459 30.332 -0.873 RESID 226 (M): H 9.028 9.028 9.029 -0.001 RESID 227 (D): N 109.577 109.577 114.435 -4.858 RESID 227 (D): HA 4.153 4.153 4.414 -0.261 RESID 227 (D): C 174.977 174.977 175.013 -0.036 RESID 227 (D): CA 55.721 55.721 55.886 -0.165 RESID 227 (D): CB 39.977 39.977 40.908 -0.931 RESID 227 (D): H 8.292 8.292 8.931 -0.639 RESID 228 (R): N 118.066 118.066 119.200 -1.134 RESID 228 (R): HA 4.593 4.593 4.736 -0.143 RESID 228 (R): C 173.905 173.905 175.249 -1.344 RESID 228 (R): CA 54.376 54.376 53.917 0.459 RESID 228 (R): CB 33.387 33.387 32.182 1.205 RESID 228 (R): H 7.610 7.610 7.706 -0.096 RESID 229 (K): N 122.075 122.075 125.222 -3.147 RESID 229 (K): HA 4.249 4.249 3.836 0.413 RESID 229 (K): C 177.043 177.043 176.364 0.679 RESID 229 (K): CA 55.677 55.677 55.563 0.114 RESID 229 (K): CB 32.146 32.146 31.636 0.510 RESID 229 (K): H 8.348 8.348 8.418 -0.070 RESID 230 (I): N 123.183 123.183 123.417 -0.234 RESID 230 (I): HA 4.786 4.786 4.204 0.582 RESID 230 (I): CA 61.410 61.410 61.069 0.341 RESID 230 (I): CB 40.539 40.539 38.480 2.059 RESID 230 (I): H 8.741 8.741 8.244 0.497 RESID 231 (F): N 118.603 118.603 123.978 -5.375 RESID 231 (F): HA 5.678 5.678 5.362 0.316 RESID 231 (F): CA 54.470 54.470 56.450 -1.980 RESID 231 (F): CB 42.065 42.065 42.023 0.042 RESID 231 (F): H 7.569 7.569 8.523 -0.954 RESID 232 (V): N 123.454 123.454 122.524 0.930 RESID 232 (V): HA 5.054 5.054 4.989 0.065 RESID 232 (V): C 174.146 174.146 175.472 -1.326 RESID 232 (V): CA 61.131 61.131 60.014 1.117 RESID 232 (V): CB 35.551 35.551 34.961 0.590 RESID 232 (V): H 9.221 9.221 9.761 -0.540 RESID 233 (R): N 122.519 122.519 124.171 -1.652 RESID 233 (R): HA 4.889 4.889 4.934 -0.045 RESID 233 (R): C 174.750 174.750 174.822 -0.072 RESID 233 (R): CA 53.555 53.555 54.608 -1.053 RESID 233 (R): CB 34.467 34.467 32.991 1.476 RESID 233 (R): H 9.087 9.087 9.212 -0.125 RESID 234 (Q): N 120.888 120.888 121.250 -0.362 RESID 234 (Q): HA 4.275 4.275 4.432 -0.157 RESID 234 (Q): C 175.617 175.617 176.027 -0.410 RESID 234 (Q): CA 57.371 57.371 56.654 0.717 RESID 234 (Q): CB 29.362 29.362 29.794 -0.433 RESID 234 (Q): H 8.928 8.928 8.722 0.206 RESID 235 (D): N 124.925 124.925 121.500 3.425 RESID 235 (D): HA 4.835 4.835 4.891 -0.056 RESID 235 (D): CA 53.813 53.813 53.658 0.155 RESID 235 (D): CB 41.617 41.617 42.671 -1.054 RESID 235 (D): H 8.277 8.277 8.623 -0.346 N HA C CA CB H RESID 144 (A): 1.685 -0.780 2.362 1.131 -2.060 -0.151 RESID 145 (R): -0.528 -0.594 2.126 -0.130 -1.302 -0.892 RESID 146 (E): -2.608 -0.693 1.855 1.381 -1.625 -0.214 RESID 147 (L): 3.392 -0.765 2.383 0.992 -2.031 -0.779 RESID 148 (D): 1.591 -0.558 2.208 0.698 -2.178 -0.946 RESID 149 (S): 1.290 -0.585 2.558 0.751 -1.480 -0.403 RESID 150 (T): -1.145 -0.581 2.028 0.431 -0.233 -0.367 RESID 151 (Y): 1.381 -0.795 2.123 1.333 -1.187 -0.573 RESID 152 (E): 2.030 -0.291 1.131 0.859 -1.340 -0.495 RESID 153 (E): 1.135 -0.514 0.766 0.659 -0.867 -0.308 RESID 154 (K): 0.733 -0.436 1.395 0.368 -0.901 -0.293 RESID 155 (V): 0.337 -0.154 0.841 -0.523 -0.773 -0.262 RESID 156 (N): -0.320 -0.086 -0.980 -0.437 -0.186 -0.246 RESID 157 (R): 5.769 0.201 -0.378 -1.013 3.451 -0.448 RESID 158 (N): 5.643 0.350 ----- -3.188 -0.753 0.088 RESID 159 (Y): -0.446 ----- ----- -1.656 ----- -0.735 RESID 162 (S): ----- 0.573 1.382 0.354 -0.640 ----- RESID 163 (I): -0.772 -0.054 0.753 -0.941 -1.720 -0.067 RESID 164 (F): -1.510 -0.527 0.080 1.063 -1.211 0.152 RESID 165 (V): 6.313 0.252 ----- -0.822 1.569 0.333 RESID 167 (N): ----- -0.713 1.613 0.431 -4.363 ----- RESID 168 (L): -8.891 -0.186 ----- -2.547 -0.571 -0.504 RESID 169 (T): ----- -0.553 ----- -0.498 -1.901 ----- RESID 170 (Y): -8.079 ----- ----- -2.164 ----- -0.532 RESID 171 (D): -2.676 0.080 0.395 -0.479 -0.873 -0.072 RESID 172 (S): 1.473 -0.098 2.208 0.537 1.319 -0.452 RESID 173 (T): -2.386 0.348 ----- -0.979 0.269 1.036 RESID 174 (P): ----- -0.341 0.736 0.784 -0.392 ----- RESID 175 (E): 0.464 -0.056 0.144 0.898 -0.737 -0.384 RESID 176 (D): -0.057 0.015 0.961 0.548 0.799 0.232 RESID 177 (L): -1.710 -0.131 -0.429 0.060 0.537 -0.387 RESID 178 (T): 0.583 -0.314 0.464 0.231 -0.147 0.446 RESID 179 (E): 1.098 -0.036 -0.098 0.513 -0.286 0.203 RESID 180 (F): -1.349 0.170 1.071 0.058 1.264 -0.207 RESID 181 (F): -5.121 -0.104 -0.894 1.531 -1.071 -0.175 RESID 182 (S): 3.517 1.047 -2.040 0.845 0.808 -0.455 RESID 183 (Q): -3.941 -0.126 0.105 -0.226 1.548 -0.608 RESID 184 (I): 1.724 -0.061 -1.541 -1.537 -1.089 -0.035 RESID 185 (G): -1.645 ----- -2.162 -0.970 ----- -0.494 RESID 186 (K): -4.433 -0.489 1.928 2.103 -2.813 0.045 RESID 187 (V): 2.091 0.443 0.118 -1.186 1.488 0.275 RESID 188 (V): 3.767 -0.613 0.476 1.643 -0.133 0.352 RESID 189 (R): -4.207 -0.070 -1.666 -0.583 -1.877 -0.421 RESID 190 (A): -1.627 -0.196 -0.788 0.636 1.416 -0.309 RESID 191 (D): -2.092 0.008 -1.012 -0.826 1.524 0.162 RESID 192 (I): -2.677 -0.097 0.716 -3.656 -2.571 0.028 RESID 193 (I): 10.171 -0.112 ----- 0.255 -1.154 0.814 RESID 194 (T): 4.807 0.382 ----- -1.338 1.699 0.262 RESID 196 (R): ----- -0.613 ----- 1.594 0.448 ----- RESID 197 (G): -3.701 ----- ----- -0.432 ----- 1.093 RESID 198 (H): -1.944 0.170 ----- -2.117 -0.323 0.176 RESID 199 (H): ----- 0.017 ----- 0.713 2.167 ----- RESID 201 (G): ----- ----- 1.239 1.686 ----- ----- RESID 202 (M): 0.596 0.122 -0.207 0.001 1.315 0.109 RESID 203 (G): 1.029 ----- -2.016 -0.559 ----- 0.451 RESID 204 (T): -6.835 -0.014 0.516 -3.062 -0.659 0.407 RESID 205 (V): -1.922 -0.764 -1.622 0.325 -1.116 -1.234 RESID 206 (E): 5.666 -0.264 0.095 -0.131 -0.723 -0.585 RESID 207 (F): 2.839 -0.030 -1.784 1.352 -1.143 -0.234 RESID 208 (T): -4.323 0.059 -0.331 -0.458 1.552 1.179 RESID 209 (N): -3.686 -0.232 -1.460 0.347 -0.742 -0.342 RESID 210 (S): -4.295 0.209 1.178 -1.041 0.077 -0.318 RESID 211 (D): 6.605 -0.085 0.672 0.634 -0.427 -0.358 RESID 212 (D): -0.036 -0.568 -1.894 -0.097 -2.130 0.480 RESID 213 (V): -1.403 0.092 -0.340 1.209 -0.377 -2.023 RESID 214 (D): -0.178 -0.036 1.504 1.353 0.445 -0.498 RESID 215 (R): 0.127 -0.303 1.056 2.795 1.261 0.539 RESID 216 (A): 0.106 -0.075 0.554 1.382 -0.669 0.816 RESID 217 (I): -1.249 -0.535 0.897 1.189 1.493 0.332 RESID 218 (R): -3.392 0.052 1.259 0.419 0.447 -0.169 RESID 219 (Q): 0.031 -0.103 2.292 1.244 -0.399 0.590 RESID 220 (Y): -1.844 0.313 0.995 0.736 -0.916 0.633 RESID 221 (D): -1.350 0.230 0.856 1.860 0.823 0.040 RESID 222 (G): 5.078 ----- -0.744 1.229 ----- 0.491 RESID 223 (A): -1.970 0.158 -1.344 -0.534 1.279 0.303 RESID 224 (F): -7.369 0.697 0.597 -1.826 1.140 0.127 RESID 225 (F): -1.666 -0.152 -0.387 -1.215 -0.395 0.098 RESID 226 (M): 1.048 -0.526 -1.680 1.958 -0.873 -0.001 RESID 227 (D): -4.858 -0.261 -0.036 -0.165 -0.931 -0.639 RESID 228 (R): -1.134 -0.143 -1.344 0.459 1.205 -0.096 RESID 229 (K): -3.147 0.413 0.679 0.114 0.510 -0.070 RESID 230 (I): -0.234 0.582 ----- 0.341 2.059 0.497 RESID 231 (F): -5.375 0.316 ----- -1.980 0.042 -0.954 RESID 232 (V): 0.930 0.065 -1.326 1.117 0.590 -0.540 RESID 233 (R): -1.652 -0.045 -0.072 -1.053 1.476 -0.125 RESID 234 (Q): -0.362 -0.157 -0.410 0.717 -0.433 0.206 RESID 235 (D): 3.425 -0.056 ----- 0.155 -1.054 -0.346 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 80 Average Difference: 0.421 +/- 3.454 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 90 Average Difference: 0.086 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 72 Average Difference: -0.298 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 88 Average Difference: -0.066 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 81 Average Difference: 0.226 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 80 Average Difference: 0.097 +/- 0.531 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.141 -0.640 RESID 143 (S): C 174.327 174.327 173.054 1.273 RESID 143 (S): CA 58.230 58.230 58.092 0.138 RESID 143 (S): CB 64.076 64.076 64.594 -0.519 RESID 144 (A): N 126.127 126.127 124.882 1.245 RESID 144 (A): HA 4.328 4.328 5.102 -0.774 RESID 144 (A): C 177.793 177.793 175.517 2.276 RESID 144 (A): CA 52.733 52.733 51.335 1.398 RESID 144 (A): CB 19.039 19.039 20.858 -1.819 RESID 144 (A): H 8.521 8.521 8.908 -0.387 RESID 145 (R): N 120.010 120.010 120.502 -0.492 RESID 145 (R): HA 4.279 4.279 5.046 -0.767 RESID 145 (R): C 176.435 176.435 174.469 1.966 RESID 145 (R): CA 56.209 56.209 55.525 0.684 RESID 145 (R): CB 30.643 30.643 32.274 -1.631 RESID 145 (R): H 8.298 8.298 9.055 -0.757 RESID 146 (E): N 121.796 121.796 121.656 0.140 RESID 146 (E): HA 4.240 4.240 4.900 -0.660 RESID 146 (E): C 176.617 176.617 174.494 2.123 RESID 146 (E): CA 56.707 56.707 55.182 1.524 RESID 146 (E): CB 30.008 30.008 32.370 -2.362 RESID 146 (E): H 8.399 8.399 8.690 -0.291 RESID 147 (L): N 122.268 122.268 122.205 0.063 RESID 147 (L): HA 4.316 4.316 4.724 -0.408 RESID 147 (L): C 177.156 177.156 174.499 2.657 RESID 147 (L): CA 55.213 55.213 55.271 -0.058 RESID 147 (L): CB 42.229 42.229 43.534 -1.305 RESID 147 (L): H 8.219 8.219 8.368 -0.149 RESID 148 (D): N 120.880 120.880 123.934 -3.054 RESID 148 (D): HA 4.631 4.631 5.389 -0.758 RESID 148 (D): C 176.572 176.572 174.091 2.481 RESID 148 (D): CA 54.369 54.369 54.014 0.355 RESID 148 (D): CB 41.162 41.162 42.626 -1.464 RESID 148 (D): H 8.262 8.262 8.822 -0.560 RESID 149 (S): N 116.535 116.535 118.246 -1.711 RESID 149 (S): HA 4.478 4.478 4.598 -0.120 RESID 149 (S): C 174.960 174.960 172.488 2.472 RESID 149 (S): CA 58.794 58.794 58.687 0.107 RESID 149 (S): CB 63.605 63.605 64.661 -1.056 RESID 149 (S): H 8.301 8.301 8.584 -0.283 RESID 150 (T): N 115.401 115.401 116.534 -1.133 RESID 150 (T): HA 4.288 4.288 4.357 -0.069 RESID 150 (T): C 174.560 174.560 172.617 1.943 RESID 150 (T): CA 62.479 62.479 61.667 0.812 RESID 150 (T): CB 69.582 69.582 69.426 0.156 RESID 150 (T): H 8.226 8.226 7.565 0.661 RESID 151 (Y): N 122.283 122.283 122.275 0.008 RESID 151 (Y): HA 4.495 4.495 4.877 -0.382 RESID 151 (Y): C 175.600 175.600 174.912 0.688 RESID 151 (Y): CA 58.422 58.422 58.213 0.209 RESID 151 (Y): CB 38.691 38.691 40.335 -1.644 RESID 151 (Y): H 8.087 8.087 8.513 -0.426 RESID 152 (E): N 122.693 122.693 123.214 -0.521 RESID 152 (E): HA 4.195 4.195 4.641 -0.446 RESID 152 (E): C 175.991 175.991 174.837 1.154 RESID 152 (E): CA 56.443 56.443 55.977 0.466 RESID 152 (E): CB 30.559 30.559 31.902 -1.343 RESID 152 (E): H 8.140 8.140 8.657 -0.517 RESID 153 (E): N 122.225 122.225 122.366 -0.141 RESID 153 (E): HA 4.184 4.184 4.825 -0.641 RESID 153 (E): C 176.501 176.501 174.699 1.802 RESID 153 (E): CA 56.672 56.672 55.367 1.305 RESID 153 (E): CB 30.187 30.187 32.205 -2.018 RESID 153 (E): H 8.280 8.280 8.674 -0.394 RESID 154 (K): N 122.537 122.537 120.731 1.806 RESID 154 (K): HA 4.298 4.298 4.938 -0.640 RESID 154 (K): C 176.541 176.541 174.698 1.843 RESID 154 (K): CA 56.317 56.317 55.194 1.123 RESID 154 (K): CB 32.681 32.681 34.631 -1.950 RESID 154 (K): H 8.311 8.311 8.679 -0.368 RESID 155 (V): N 120.637 120.637 118.056 2.581 RESID 155 (V): HA 4.062 4.062 4.798 -0.736 RESID 155 (V): C 175.756 175.756 174.059 1.697 RESID 155 (V): CA 62.132 62.132 61.776 0.356 RESID 155 (V): CB 32.845 32.845 34.501 -1.656 RESID 155 (V): H 8.032 8.032 8.947 -0.915 RESID 156 (N): N 122.651 122.651 121.598 1.053 RESID 156 (N): HA 4.679 4.679 5.230 -0.551 RESID 156 (N): C 174.685 174.685 173.830 0.855 RESID 156 (N): CA 53.049 53.049 52.403 0.646 RESID 156 (N): CB 38.609 38.609 40.995 -2.386 RESID 156 (N): H 8.477 8.477 9.075 -0.598 RESID 157 (R): N 121.783 121.783 120.161 1.622 RESID 157 (R): HA 4.212 4.212 4.579 -0.367 RESID 157 (R): C 174.940 174.940 175.414 -0.474 RESID 157 (R): CA 55.596 55.596 55.760 -0.164 RESID 157 (R): CB 31.312 31.312 30.485 0.827 RESID 157 (R): H 8.023 8.023 8.765 -0.742 RESID 158 (N): N 120.594 120.594 121.312 -0.718 RESID 158 (N): HA 4.675 4.675 4.616 0.059 RESID 158 (N): CA 52.438 52.438 53.447 -1.009 RESID 158 (N): CB 38.000 38.000 39.066 -1.066 RESID 158 (N): H 8.405 8.405 8.216 0.189 RESID 159 (Y): N 113.919 113.919 120.229 -6.310 RESID 159 (Y): CA 57.472 57.472 57.859 -0.387 RESID 159 (Y): H 7.781 7.781 8.482 -0.701 RESID 162 (S): HA 5.914 5.914 5.384 0.530 RESID 162 (S): C 173.659 173.659 172.401 1.258 RESID 162 (S): CA 57.360 57.360 56.750 0.610 RESID 162 (S): CB 65.974 65.974 66.577 -0.603 RESID 163 (I): N 113.537 113.537 114.844 -1.307 RESID 163 (I): HA 5.049 5.049 5.096 -0.047 RESID 163 (I): C 173.998 173.998 173.138 0.860 RESID 163 (I): CA 59.035 59.035 59.842 -0.807 RESID 163 (I): CB 40.642 40.642 42.061 -1.419 RESID 163 (I): H 8.975 8.975 8.622 0.353 RESID 164 (F): N 123.425 123.425 123.197 0.228 RESID 164 (F): HA 4.933 4.933 5.174 -0.241 RESID 164 (F): C 173.607 173.607 174.560 -0.953 RESID 164 (F): CA 56.523 56.523 56.373 0.150 RESID 164 (F): CB 42.209 42.209 42.070 0.139 RESID 164 (F): H 9.243 9.243 8.962 0.281 RESID 165 (V): N 125.968 125.968 122.747 3.221 RESID 165 (V): HA 5.045 5.045 5.113 -0.068 RESID 165 (V): CA 59.252 59.252 60.594 -1.342 RESID 165 (V): CB 34.104 34.104 32.950 1.154 RESID 165 (V): H 8.579 8.579 8.993 -0.414 RESID 167 (N): HA 4.417 4.417 4.737 -0.320 RESID 167 (N): C 175.016 175.016 176.907 -1.891 RESID 167 (N): CA 53.515 53.515 53.637 -0.122 RESID 167 (N): CB 37.868 37.868 38.846 -0.978 RESID 168 (L): N 113.899 113.899 115.200 -1.301 RESID 168 (L): HA 4.268 4.268 4.156 0.112 RESID 168 (L): CA 52.958 52.958 56.548 -3.590 RESID 168 (L): CB 43.094 43.094 40.554 2.540 RESID 168 (L): H 7.656 7.656 7.762 -0.106 RESID 169 (T): HA 3.961 3.961 4.770 -0.809 RESID 169 (T): CA 60.918 60.918 61.397 -0.478 RESID 169 (T): CB 69.187 69.187 71.481 -2.294 RESID 170 (Y): N 120.291 120.291 125.697 -5.406 RESID 170 (Y): CA 57.571 57.571 60.590 -3.019 RESID 170 (Y): H 8.350 8.350 8.874 -0.524 RESID 171 (D): N 114.303 114.303 118.476 -4.173 RESID 171 (D): HA 4.665 4.665 4.538 0.127 RESID 171 (D): C 176.165 176.165 176.326 -0.161 RESID 171 (D): CA 53.828 53.828 53.402 0.426 RESID 171 (D): CB 40.825 40.825 40.401 0.424 RESID 171 (D): H 7.581 7.581 7.627 -0.046 RESID 172 (S): N 116.157 116.157 115.716 0.441 RESID 172 (S): HA 4.380 4.380 4.590 -0.210 RESID 172 (S): C 175.420 175.420 174.412 1.008 RESID 172 (S): CA 58.924 58.924 58.855 0.069 RESID 172 (S): CB 64.675 64.675 64.813 -0.138 RESID 172 (S): H 7.221 7.221 7.558 -0.337 RESID 173 (T): N 113.964 113.964 108.985 4.979 RESID 173 (T): HA 5.038 5.038 4.818 0.220 RESID 173 (T): CA 59.237 59.237 58.938 0.299 RESID 173 (T): CB 70.154 70.154 70.870 -0.716 RESID 173 (T): H 9.254 9.254 7.689 1.565 RESID 174 (P): HA 3.965 3.965 4.269 -0.304 RESID 174 (P): C 178.990 178.990 178.670 0.320 RESID 174 (P): CA 65.827 65.827 65.596 0.231 RESID 174 (P): CB 31.547 31.547 32.120 -0.573 RESID 175 (E): N 119.405 119.405 119.216 0.189 RESID 175 (E): HA 4.016 4.016 4.084 -0.068 RESID 175 (E): C 178.932 178.932 178.380 0.552 RESID 175 (E): CA 60.933 60.933 60.020 0.913 RESID 175 (E): CB 28.356 28.356 29.339 -0.983 RESID 175 (E): H 8.692 8.692 8.705 -0.013 RESID 176 (D): N 120.845 120.845 121.081 -0.236 RESID 176 (D): HA 4.492 4.492 4.457 0.035 RESID 176 (D): C 179.823 179.823 178.813 1.010 RESID 176 (D): CA 57.793 57.793 57.184 0.609 RESID 176 (D): CB 41.541 41.541 40.853 0.688 RESID 176 (D): H 7.939 7.939 7.914 0.025 RESID 177 (L): N 118.240 118.240 119.522 -1.282 RESID 177 (L): HA 4.059 4.059 4.153 -0.094 RESID 177 (L): C 178.793 178.793 179.294 -0.501 RESID 177 (L): CA 57.995 57.995 58.332 -0.337 RESID 177 (L): CB 42.415 42.415 41.286 1.129 RESID 177 (L): H 7.603 7.603 8.577 -0.974 RESID 178 (T): N 116.861 116.861 116.124 0.737 RESID 178 (T): HA 3.686 3.686 4.029 -0.343 RESID 178 (T): C 176.966 176.966 176.553 0.413 RESID 178 (T): CA 67.701 67.701 67.500 0.201 RESID 178 (T): CB 68.226 68.226 68.477 -0.251 RESID 178 (T): H 8.617 8.617 8.056 0.561 RESID 179 (E): N 123.029 123.029 121.637 1.392 RESID 179 (E): HA 4.015 4.015 4.046 -0.031 RESID 179 (E): C 178.447 178.447 177.939 0.508 RESID 179 (E): CA 59.742 59.742 59.158 0.584 RESID 179 (E): CB 29.412 29.412 29.705 -0.293 RESID 179 (E): H 8.356 8.356 8.211 0.145 RESID 180 (F): N 118.665 118.665 119.256 -0.591 RESID 180 (F): HA 4.255 4.255 4.136 0.119 RESID 180 (F): C 178.367 178.367 176.974 1.393 RESID 180 (F): CA 61.118 61.118 60.958 0.160 RESID 180 (F): CB 40.514 40.514 39.474 1.040 RESID 180 (F): H 7.705 7.705 7.700 0.005 RESID 181 (F): N 113.185 113.185 118.073 -4.888 RESID 181 (F): HA 4.092 4.092 4.124 -0.032 RESID 181 (F): C 177.234 177.234 178.080 -0.846 RESID 181 (F): CA 62.747 62.747 61.063 1.684 RESID 181 (F): CB 38.034 38.034 39.157 -1.123 RESID 181 (F): H 8.564 8.564 8.534 0.030 RESID 182 (S): N 117.147 117.147 114.092 3.055 RESID 182 (S): HA 5.255 5.255 4.143 1.112 RESID 182 (S): C 174.694 174.694 176.690 -1.996 RESID 182 (S): CA 61.462 61.462 59.937 1.526 RESID 182 (S): CB 63.172 63.172 62.359 0.813 RESID 182 (S): H 8.077 8.077 8.581 -0.504 RESID 183 (Q): N 117.568 117.568 120.987 -3.419 RESID 183 (Q): HA 4.062 4.062 4.163 -0.101 RESID 183 (Q): C 177.453 177.453 177.256 0.197 RESID 183 (Q): CA 58.019 58.019 58.190 -0.170 RESID 183 (Q): CB 29.984 29.984 28.679 1.305 RESID 183 (Q): H 7.163 7.163 7.628 -0.465 RESID 184 (I): N 117.195 117.195 115.503 1.692 RESID 184 (I): HA 4.021 4.021 4.112 -0.091 RESID 184 (I): C 175.303 175.303 176.841 -1.538 RESID 184 (I): CA 60.093 60.093 61.498 -1.405 RESID 184 (I): CB 37.043 37.043 38.084 -1.041 RESID 184 (I): H 7.761 7.761 7.720 0.041 RESID 185 (G): N 105.572 105.572 107.458 -1.886 RESID 185 (G): C 170.411 170.411 172.565 -2.154 RESID 185 (G): CA 44.473 44.473 45.359 -0.886 RESID 185 (G): H 7.329 7.329 7.648 -0.319 RESID 186 (K): N 117.731 117.731 122.188 -4.457 RESID 186 (K): HA 4.191 4.191 4.373 -0.182 RESID 186 (K): C 176.635 176.635 174.624 2.011 RESID 186 (K): CA 57.459 57.459 55.937 1.522 RESID 186 (K): CB 32.474 32.474 34.513 -2.039 RESID 186 (K): H 8.296 8.296 7.887 0.409 RESID 187 (V): N 127.649 127.649 126.022 1.627 RESID 187 (V): HA 4.080 4.080 3.608 0.472 RESID 187 (V): C 176.724 176.724 175.394 1.330 RESID 187 (V): CA 61.686 61.686 63.288 -1.602 RESID 187 (V): CB 33.542 33.542 32.013 1.529 RESID 187 (V): H 8.725 8.725 8.523 0.202 RESID 188 (V): N 128.482 128.482 128.101 0.381 RESID 188 (V): HA 3.724 3.724 4.080 -0.356 RESID 188 (V): C 176.170 176.170 175.385 0.785 RESID 188 (V): CA 64.359 64.359 61.981 2.378 RESID 188 (V): CB 32.817 32.817 33.104 -0.287 RESID 188 (V): H 9.224 9.224 8.723 0.501 RESID 189 (R): N 114.691 114.691 118.668 -3.977 RESID 189 (R): HA 4.453 4.453 4.484 -0.031 RESID 189 (R): C 172.118 172.118 173.486 -1.368 RESID 189 (R): CA 55.276 55.276 55.929 -0.653 RESID 189 (R): CB 32.400 32.400 33.855 -1.455 RESID 189 (R): H 7.221 7.221 7.466 -0.245 RESID 190 (A): N 123.740 123.740 126.274 -2.534 RESID 190 (A): HA 5.090 5.090 5.212 -0.122 RESID 190 (A): C 174.812 174.812 175.397 -0.585 RESID 190 (A): CA 50.800 50.800 50.297 0.503 RESID 190 (A): CB 23.453 23.453 22.409 1.044 RESID 190 (A): H 8.126 8.126 8.366 -0.240 RESID 191 (D): N 117.983 117.983 119.687 -1.704 RESID 191 (D): HA 4.951 4.951 4.773 0.178 RESID 191 (D): C 174.117 174.117 174.089 0.028 RESID 191 (D): CA 53.379 53.379 54.064 -0.685 RESID 191 (D): CB 45.467 45.467 44.356 1.111 RESID 191 (D): H 8.810 8.810 8.773 0.037 RESID 192 (I): N 119.482 119.482 123.675 -4.193 RESID 192 (I): HA 4.363 4.363 4.776 -0.413 RESID 192 (I): C 176.289 176.289 175.138 1.151 RESID 192 (I): CA 57.758 57.758 59.551 -1.793 RESID 192 (I): CB 37.752 37.752 39.757 -2.005 RESID 192 (I): H 8.420 8.420 8.446 -0.026 RESID 193 (I): N 128.031 128.031 129.826 -1.795 RESID 193 (I): HA 4.103 4.103 4.504 -0.401 RESID 193 (I): CA 61.236 61.236 60.548 0.688 RESID 193 (I): CB 37.317 37.317 38.950 -1.633 RESID 193 (I): H 8.395 8.395 9.077 -0.682 RESID 194 (T): N 117.495 117.495 122.548 -5.053 RESID 194 (T): HA 5.051 5.051 4.766 0.285 RESID 194 (T): CA 59.175 59.175 61.312 -2.137 RESID 194 (T): CB 71.949 71.949 70.869 1.080 RESID 194 (T): H 8.088 8.088 8.498 -0.410 RESID 196 (R): HA 3.921 3.921 4.251 -0.330 RESID 196 (R): CA 56.997 56.997 57.993 -0.996 RESID 196 (R): CB 30.689 30.689 30.547 0.142 RESID 197 (G): N 103.986 103.986 107.493 -3.507 RESID 197 (G): CA 45.040 45.040 45.006 0.034 RESID 197 (G): H 8.647 8.647 8.152 0.495 RESID 198 (H): N 118.778 118.778 117.156 1.622 RESID 198 (H): HA 4.805 4.805 4.854 -0.049 RESID 198 (H): CA 54.562 54.562 55.874 -1.312 RESID 198 (H): CB 30.115 30.115 30.757 -0.642 RESID 198 (H): H 8.028 8.028 7.803 0.225 RESID 199 (H): HA 4.110 4.110 4.639 -0.529 RESID 199 (H): CA 57.666 57.666 57.321 0.345 RESID 199 (H): CB 32.477 32.477 31.094 1.383 RESID 201 (G): C 173.435 173.435 172.921 0.514 RESID 201 (G): CA 46.908 46.908 45.588 1.320 RESID 202 (M): N 114.795 114.795 114.610 0.185 RESID 202 (M): HA 5.253 5.253 5.454 -0.201 RESID 202 (M): C 174.086 174.086 173.982 0.104 RESID 202 (M): CA 53.424 53.424 53.776 -0.352 RESID 202 (M): CB 37.414 37.414 35.748 1.665 RESID 202 (M): H 7.381 7.381 7.798 -0.417 RESID 203 (G): N 108.519 108.519 106.346 2.173 RESID 203 (G): C 169.939 169.939 172.548 -2.609 RESID 203 (G): CA 45.516 45.516 44.089 1.427 RESID 203 (G): H 8.930 8.930 8.398 0.532 RESID 204 (T): N 109.307 109.307 116.810 -7.503 RESID 204 (T): HA 5.363 5.363 5.210 0.153 RESID 204 (T): C 173.412 173.412 172.958 0.454 RESID 204 (T): CA 59.086 59.086 61.788 -2.702 RESID 204 (T): CB 72.233 72.233 72.512 -0.279 RESID 204 (T): H 8.878 8.878 8.885 -0.007 RESID 205 (V): N 119.920 119.920 122.545 -2.625 RESID 205 (V): HA 4.198 4.198 4.837 -0.639 RESID 205 (V): C 172.536 172.536 173.835 -1.299 RESID 205 (V): CA 61.308 61.308 60.775 0.533 RESID 205 (V): CB 34.756 34.756 36.186 -1.430 RESID 205 (V): H 8.039 8.039 8.927 -0.888 RESID 206 (E): N 127.799 127.799 121.162 6.637 RESID 206 (E): HA 4.731 4.731 5.121 -0.390 RESID 206 (E): C 175.324 175.324 175.223 0.101 RESID 206 (E): CA 54.943 54.943 54.678 0.265 RESID 206 (E): CB 32.595 32.595 33.503 -0.908 RESID 206 (E): H 8.622 8.622 9.033 -0.411 RESID 207 (F): N 125.872 125.872 121.769 4.103 RESID 207 (F): HA 5.411 5.411 5.264 0.147 RESID 207 (F): C 175.340 175.340 176.895 -1.555 RESID 207 (F): CA 57.473 57.473 56.481 0.992 RESID 207 (F): CB 41.255 41.255 42.852 -1.597 RESID 207 (F): H 9.010 9.010 8.983 0.027 RESID 208 (T): N 109.186 109.186 113.359 -4.173 RESID 208 (T): HA 4.275 4.275 4.248 0.027 RESID 208 (T): C 174.237 174.237 174.345 -0.108 RESID 208 (T): CA 63.173 63.173 62.654 0.519 RESID 208 (T): CB 70.987 70.987 69.623 1.364 RESID 208 (T): H 9.736 9.736 8.469 1.267 RESID 209 (N): N 114.673 114.673 117.878 -3.205 RESID 209 (N): HA 4.836 4.836 4.778 0.058 RESID 209 (N): C 174.245 174.245 175.013 -0.768 RESID 209 (N): CA 52.944 52.944 52.450 0.494 RESID 209 (N): CB 41.333 41.333 40.542 0.791 RESID 209 (N): H 7.654 7.654 7.884 -0.230 RESID 210 (S): N 113.247 113.247 121.327 -8.080 RESID 210 (S): HA 4.286 4.286 4.123 0.163 RESID 210 (S): C 176.809 176.809 175.464 1.345 RESID 210 (S): CA 60.490 60.490 61.747 -1.257 RESID 210 (S): CB 63.283 63.283 63.294 -0.011 RESID 210 (S): H 8.607 8.607 8.872 -0.265 RESID 211 (D): N 127.074 127.074 117.298 9.776 RESID 211 (D): HA 4.487 4.487 4.475 0.012 RESID 211 (D): C 178.971 178.971 177.235 1.736 RESID 211 (D): CA 57.524 57.524 56.131 1.393 RESID 211 (D): CB 40.017 40.017 40.238 -0.221 RESID 211 (D): H 8.430 8.430 8.266 0.164 RESID 212 (D): N 121.159 121.159 121.448 -0.289 RESID 212 (D): HA 4.016 4.016 4.509 -0.493 RESID 212 (D): C 176.930 176.930 178.276 -1.346 RESID 212 (D): CA 57.047 57.047 57.111 -0.063 RESID 212 (D): CB 39.207 39.207 40.950 -1.743 RESID 212 (D): H 8.048 8.048 7.685 0.363 RESID 213 (V): N 118.979 118.979 119.518 -0.539 RESID 213 (V): HA 3.256 3.256 3.062 0.194 RESID 213 (V): C 176.598 176.598 176.324 0.274 RESID 213 (V): CA 66.634 66.634 64.683 1.951 RESID 213 (V): CB 31.517 31.517 31.572 -0.055 RESID 213 (V): H 6.408 6.408 8.270 -1.862 RESID 214 (D): N 117.618 117.618 119.525 -1.907 RESID 214 (D): HA 4.322 4.322 4.293 0.029 RESID 214 (D): C 179.051 179.051 178.322 0.729 RESID 214 (D): CA 57.621 57.621 57.469 0.152 RESID 214 (D): CB 41.161 41.161 40.953 0.208 RESID 214 (D): H 7.252 7.252 7.762 -0.510 RESID 215 (R): N 118.058 118.058 119.067 -1.009 RESID 215 (R): HA 3.874 3.874 3.930 -0.056 RESID 215 (R): C 178.080 178.080 178.126 -0.046 RESID 215 (R): CA 59.778 59.778 58.888 0.890 RESID 215 (R): CB 30.535 30.535 30.194 0.341 RESID 215 (R): H 8.050 8.050 7.520 0.530 RESID 216 (A): N 121.746 121.746 121.953 -0.207 RESID 216 (A): HA 4.028 4.028 4.053 -0.025 RESID 216 (A): C 179.582 179.582 179.736 -0.154 RESID 216 (A): CA 55.679 55.679 54.714 0.965 RESID 216 (A): CB 19.163 19.163 18.598 0.565 RESID 216 (A): H 8.374 8.374 7.498 0.876 RESID 217 (I): N 118.266 118.266 119.287 -1.021 RESID 217 (I): HA 3.489 3.489 3.905 -0.416 RESID 217 (I): C 178.360 178.360 177.700 0.660 RESID 217 (I): CA 65.847 65.847 64.779 1.068 RESID 217 (I): CB 39.227 39.227 37.639 1.588 RESID 217 (I): H 8.091 8.091 7.441 0.650 RESID 218 (R): N 117.035 117.035 120.822 -3.787 RESID 218 (R): HA 4.056 4.056 3.935 0.121 RESID 218 (R): C 178.981 178.981 177.765 1.216 RESID 218 (R): CA 59.290 59.290 59.037 0.253 RESID 218 (R): CB 30.460 30.460 30.053 0.407 RESID 218 (R): H 8.051 8.051 7.556 0.495 RESID 219 (Q): N 114.358 114.358 113.644 0.714 RESID 219 (Q): HA 4.101 4.101 4.235 -0.134 RESID 219 (Q): C 178.066 178.066 175.995 2.071 RESID 219 (Q): CA 57.782 57.782 55.638 2.144 RESID 219 (Q): CB 29.583 29.583 29.191 0.392 RESID 219 (Q): H 8.363 8.363 7.772 0.591 RESID 220 (Y): N 113.777 113.777 115.618 -1.841 RESID 220 (Y): HA 5.085 5.085 4.698 0.387 RESID 220 (Y): C 176.227 176.227 175.406 0.821 RESID 220 (Y): CA 57.580 57.580 56.721 0.859 RESID 220 (Y): CB 39.516 39.516 40.367 -0.851 RESID 220 (Y): H 8.256 8.256 7.552 0.704 RESID 221 (D): N 119.689 119.689 120.773 -1.084 RESID 221 (D): HA 4.682 4.682 4.580 0.102 RESID 221 (D): C 178.120 178.120 177.432 0.688 RESID 221 (D): CA 58.312 58.312 56.267 2.045 RESID 221 (D): CB 41.692 41.692 40.987 0.705 RESID 221 (D): H 8.092 8.092 8.008 0.084 RESID 222 (G): N 118.502 118.502 113.888 4.614 RESID 222 (G): C 173.383 173.383 174.246 -0.863 RESID 222 (G): CA 46.114 46.114 45.056 1.058 RESID 222 (G): H 8.719 8.719 8.152 0.567 RESID 223 (A): N 123.071 123.071 124.775 -1.704 RESID 223 (A): HA 4.477 4.477 4.268 0.209 RESID 223 (A): C 175.418 175.418 176.616 -1.198 RESID 223 (A): CA 51.387 51.387 51.825 -0.438 RESID 223 (A): CB 20.259 20.259 18.703 1.556 RESID 223 (A): H 7.985 7.985 7.623 0.362 RESID 224 (F): N 116.971 116.971 124.318 -7.347 RESID 224 (F): HA 4.992 4.992 4.407 0.585 RESID 224 (F): C 175.993 175.993 175.645 0.348 RESID 224 (F): CA 58.217 58.217 59.444 -1.227 RESID 224 (F): CB 40.100 40.100 38.821 1.279 RESID 224 (F): H 8.447 8.447 8.264 0.183 RESID 225 (F): N 125.180 125.180 127.695 -2.515 RESID 225 (F): HA 4.493 4.493 4.735 -0.242 RESID 225 (F): C 174.544 174.544 175.099 -0.555 RESID 225 (F): CA 56.139 56.139 56.959 -0.820 RESID 225 (F): CB 40.938 40.938 41.992 -1.054 RESID 225 (F): H 9.105 9.105 9.134 -0.029 RESID 226 (M): N 126.209 126.209 127.943 -1.734 RESID 226 (M): HA 3.454 3.454 3.892 -0.438 RESID 226 (M): C 174.537 174.537 174.695 -0.158 RESID 226 (M): CA 57.597 57.597 56.196 1.401 RESID 226 (M): CB 29.459 29.459 31.010 -1.551 RESID 226 (M): H 9.028 9.028 8.961 0.067 RESID 227 (D): N 109.577 109.577 114.130 -4.553 RESID 227 (D): HA 4.153 4.153 4.416 -0.263 RESID 227 (D): C 174.977 174.977 175.270 -0.293 RESID 227 (D): CA 55.721 55.721 55.613 0.108 RESID 227 (D): CB 39.977 39.977 40.983 -1.006 RESID 227 (D): H 8.292 8.292 8.836 -0.544 RESID 228 (R): N 118.066 118.066 119.165 -1.099 RESID 228 (R): HA 4.593 4.593 4.686 -0.093 RESID 228 (R): C 173.905 173.905 175.758 -1.853 RESID 228 (R): CA 54.376 54.376 54.394 -0.018 RESID 228 (R): CB 33.387 33.387 32.751 0.636 RESID 228 (R): H 7.610 7.610 7.586 0.024 RESID 229 (K): N 122.075 122.075 124.702 -2.627 RESID 229 (K): HA 4.249 4.249 3.795 0.455 RESID 229 (K): C 177.043 177.043 176.317 0.726 RESID 229 (K): CA 55.677 55.677 55.968 -0.291 RESID 229 (K): CB 32.146 32.146 31.253 0.893 RESID 229 (K): H 8.348 8.348 8.523 -0.175 RESID 230 (I): N 123.183 123.183 122.223 0.960 RESID 230 (I): HA 4.786 4.786 4.162 0.624 RESID 230 (I): CA 61.410 61.410 61.447 -0.037 RESID 230 (I): CB 40.539 40.539 38.810 1.729 RESID 230 (I): H 8.741 8.741 8.019 0.722 RESID 231 (F): N 118.603 118.603 122.354 -3.751 RESID 231 (F): HA 5.678 5.678 5.303 0.375 RESID 231 (F): CA 54.470 54.470 56.470 -2.000 RESID 231 (F): CB 42.065 42.065 42.967 -0.902 RESID 231 (F): H 7.569 7.569 8.262 -0.693 RESID 232 (V): N 123.454 123.454 121.093 2.361 RESID 232 (V): HA 5.054 5.054 5.091 -0.037 RESID 232 (V): C 174.146 174.146 175.432 -1.286 RESID 232 (V): CA 61.131 61.131 61.060 0.071 RESID 232 (V): CB 35.551 35.551 35.035 0.516 RESID 232 (V): H 9.221 9.221 9.725 -0.504 RESID 233 (R): N 122.519 122.519 126.119 -3.600 RESID 233 (R): HA 4.889 4.889 4.751 0.138 RESID 233 (R): C 174.750 174.750 175.407 -0.657 RESID 233 (R): CA 53.555 53.555 54.390 -0.835 RESID 233 (R): CB 34.467 34.467 32.405 2.062 RESID 233 (R): H 9.087 9.087 9.072 0.015 RESID 234 (Q): N 120.888 120.888 122.849 -1.961 RESID 234 (Q): HA 4.275 4.275 4.349 -0.074 RESID 234 (Q): C 175.617 175.617 176.472 -0.855 RESID 234 (Q): CA 57.371 57.371 56.355 1.016 RESID 234 (Q): CB 29.362 29.362 29.448 -0.087 RESID 234 (Q): H 8.928 8.928 8.740 0.188 RESID 235 (D): N 124.925 124.925 123.673 1.252 RESID 235 (D): HA 4.835 4.835 4.417 0.418 RESID 235 (D): CA 53.813 53.813 57.399 -3.586 RESID 235 (D): CB 41.617 41.617 40.926 0.691 RESID 235 (D): H 8.277 8.277 8.983 -0.706 N HA C CA CB H RESID 144 (A): 1.245 -0.774 2.276 1.398 -1.819 -0.387 RESID 145 (R): -0.492 -0.767 1.966 0.684 -1.631 -0.757 RESID 146 (E): 0.140 -0.660 2.123 1.524 -2.362 -0.291 RESID 147 (L): 0.063 -0.408 2.657 -0.058 -1.305 -0.149 RESID 148 (D): -3.054 -0.758 2.481 0.355 -1.464 -0.560 RESID 149 (S): -1.711 -0.120 2.472 0.107 -1.056 -0.283 RESID 150 (T): -1.133 -0.069 1.943 0.812 0.156 0.661 RESID 151 (Y): 0.008 -0.382 0.688 0.209 -1.644 -0.426 RESID 152 (E): -0.521 -0.446 1.154 0.466 -1.343 -0.517 RESID 153 (E): -0.141 -0.641 1.802 1.305 -2.018 -0.394 RESID 154 (K): 1.806 -0.640 1.843 1.123 -1.950 -0.368 RESID 155 (V): 2.581 -0.736 1.697 0.356 -1.656 -0.915 RESID 156 (N): 1.053 -0.551 0.855 0.646 -2.386 -0.598 RESID 157 (R): 1.622 -0.367 -0.474 -0.164 0.827 -0.742 RESID 158 (N): -0.718 0.059 ----- -1.009 -1.066 0.189 RESID 159 (Y): -6.310 ----- ----- -0.387 ----- -0.701 RESID 162 (S): ----- 0.530 1.258 0.610 -0.603 ----- RESID 163 (I): -1.307 -0.047 0.860 -0.807 -1.419 0.353 RESID 164 (F): 0.228 -0.241 -0.953 0.150 0.139 0.281 RESID 165 (V): 3.221 -0.068 ----- -1.342 1.154 -0.414 RESID 167 (N): ----- -0.320 -1.891 -0.122 -0.978 ----- RESID 168 (L): -1.301 0.112 ----- -3.590 2.540 -0.106 RESID 169 (T): ----- -0.809 ----- -0.478 -2.294 ----- RESID 170 (Y): -5.406 ----- ----- -3.019 ----- -0.524 RESID 171 (D): -4.173 0.127 -0.161 0.426 0.424 -0.046 RESID 172 (S): 0.441 -0.210 1.008 0.069 -0.138 -0.337 RESID 173 (T): 4.979 0.220 ----- 0.299 -0.716 1.565 RESID 174 (P): ----- -0.304 0.320 0.231 -0.573 ----- RESID 175 (E): 0.189 -0.068 0.552 0.913 -0.983 -0.013 RESID 176 (D): -0.236 0.035 1.010 0.609 0.688 0.025 RESID 177 (L): -1.282 -0.094 -0.501 -0.337 1.129 -0.974 RESID 178 (T): 0.737 -0.343 0.413 0.201 -0.251 0.561 RESID 179 (E): 1.392 -0.031 0.508 0.584 -0.293 0.145 RESID 180 (F): -0.591 0.119 1.393 0.160 1.040 0.005 RESID 181 (F): -4.888 -0.032 -0.846 1.684 -1.123 0.030 RESID 182 (S): 3.055 1.112 -1.996 1.526 0.813 -0.504 RESID 183 (Q): -3.419 -0.101 0.197 -0.170 1.305 -0.465 RESID 184 (I): 1.692 -0.091 -1.538 -1.405 -1.041 0.041 RESID 185 (G): -1.886 ----- -2.154 -0.886 ----- -0.319 RESID 186 (K): -4.457 -0.182 2.011 1.522 -2.039 0.409 RESID 187 (V): 1.627 0.472 1.330 -1.602 1.529 0.202 RESID 188 (V): 0.381 -0.356 0.785 2.378 -0.287 0.501 RESID 189 (R): -3.977 -0.031 -1.368 -0.653 -1.455 -0.245 RESID 190 (A): -2.534 -0.122 -0.585 0.503 1.044 -0.240 RESID 191 (D): -1.704 0.178 0.028 -0.685 1.111 0.037 RESID 192 (I): -4.193 -0.413 1.151 -1.793 -2.005 -0.026 RESID 193 (I): -1.795 -0.401 ----- 0.688 -1.633 -0.682 RESID 194 (T): -5.053 0.285 ----- -2.137 1.080 -0.410 RESID 196 (R): ----- -0.330 ----- -0.996 0.142 ----- RESID 197 (G): -3.507 ----- ----- 0.034 ----- 0.495 RESID 198 (H): 1.622 -0.049 ----- -1.312 -0.642 0.225 RESID 199 (H): ----- -0.529 ----- 0.345 1.383 ----- RESID 201 (G): ----- ----- 0.514 1.320 ----- ----- RESID 202 (M): 0.185 -0.201 0.104 -0.352 1.665 -0.417 RESID 203 (G): 2.173 ----- -2.609 1.427 ----- 0.532 RESID 204 (T): -7.503 0.153 0.454 -2.702 -0.279 -0.007 RESID 205 (V): -2.625 -0.639 -1.299 0.533 -1.430 -0.888 RESID 206 (E): 6.637 -0.390 0.101 0.265 -0.908 -0.411 RESID 207 (F): 4.103 0.147 -1.555 0.992 -1.597 0.027 RESID 208 (T): -4.173 0.027 -0.108 0.519 1.364 1.267 RESID 209 (N): -3.205 0.058 -0.768 0.494 0.791 -0.230 RESID 210 (S): -8.080 0.163 1.345 -1.257 -0.011 -0.265 RESID 211 (D): 9.776 0.012 1.736 1.393 -0.221 0.164 RESID 212 (D): -0.289 -0.493 -1.346 -0.063 -1.743 0.363 RESID 213 (V): -0.539 0.194 0.274 1.951 -0.055 -1.862 RESID 214 (D): -1.907 0.029 0.729 0.152 0.208 -0.510 RESID 215 (R): -1.009 -0.056 -0.046 0.890 0.341 0.530 RESID 216 (A): -0.207 -0.025 -0.154 0.965 0.565 0.876 RESID 217 (I): -1.021 -0.416 0.660 1.068 1.588 0.650 RESID 218 (R): -3.787 0.121 1.216 0.253 0.407 0.495 RESID 219 (Q): 0.714 -0.134 2.071 2.144 0.392 0.591 RESID 220 (Y): -1.841 0.387 0.821 0.859 -0.851 0.704 RESID 221 (D): -1.084 0.102 0.688 2.045 0.705 0.084 RESID 222 (G): 4.614 ----- -0.863 1.058 ----- 0.567 RESID 223 (A): -1.704 0.209 -1.198 -0.438 1.556 0.362 RESID 224 (F): -7.347 0.585 0.348 -1.227 1.279 0.183 RESID 225 (F): -2.515 -0.242 -0.555 -0.820 -1.054 -0.029 RESID 226 (M): -1.734 -0.438 -0.158 1.401 -1.551 0.067 RESID 227 (D): -4.553 -0.263 -0.293 0.108 -1.006 -0.544 RESID 228 (R): -1.099 -0.093 -1.853 -0.018 0.636 0.024 RESID 229 (K): -2.627 0.455 0.726 -0.291 0.893 -0.175 RESID 230 (I): 0.960 0.624 ----- -0.037 1.729 0.722 RESID 231 (F): -3.751 0.375 ----- -2.000 -0.902 -0.693 RESID 232 (V): 2.361 -0.037 -1.286 0.071 0.516 -0.504 RESID 233 (R): -3.600 0.138 -0.657 -0.835 2.062 0.015 RESID 234 (Q): -1.961 -0.074 -0.855 1.016 -0.087 0.188 RESID 235 (D): 1.252 0.418 ----- -3.586 0.691 -0.706 DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 80 Average Difference: 0.914 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 90 Average Difference: 0.109 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 72 Average Difference: -0.302 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 88 Average Difference: -0.073 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 81 Average Difference: 0.228 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 80 Average Difference: 0.069 +/- 0.541 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.012 -0.511 RESID 143 (S): C 174.327 174.327 174.705 -0.378 RESID 143 (S): CA 58.230 58.230 58.218 0.012 RESID 143 (S): CB 64.076 64.076 64.589 -0.513 RESID 144 (A): N 126.127 126.127 126.086 0.041 RESID 144 (A): HA 4.328 4.328 4.500 -0.172 RESID 144 (A): C 177.793 177.793 177.270 0.523 RESID 144 (A): CA 52.733 52.733 52.353 0.380 RESID 144 (A): CB 19.039 19.039 19.202 -0.163 RESID 144 (A): H 8.521 8.521 8.775 -0.254 RESID 145 (R): N 120.010 120.010 117.626 2.384 RESID 145 (R): HA 4.279 4.279 3.980 0.299 RESID 145 (R): C 176.435 176.435 174.637 1.798 RESID 145 (R): CA 56.209 56.209 57.321 -1.112 RESID 145 (R): CB 30.643 30.643 29.738 0.905 RESID 145 (R): H 8.298 8.298 7.828 0.470 RESID 146 (E): N 121.796 121.796 118.957 2.839 RESID 146 (E): HA 4.240 4.240 4.518 -0.278 RESID 146 (E): C 176.617 176.617 174.495 2.122 RESID 146 (E): CA 56.707 56.707 55.799 0.908 RESID 146 (E): CB 30.008 30.008 31.074 -1.066 RESID 146 (E): H 8.399 8.399 8.475 -0.076 RESID 147 (L): N 122.268 122.268 121.634 0.634 RESID 147 (L): HA 4.316 4.316 4.941 -0.625 RESID 147 (L): C 177.156 177.156 175.298 1.858 RESID 147 (L): CA 55.213 55.213 54.127 1.086 RESID 147 (L): CB 42.229 42.229 44.817 -2.588 RESID 147 (L): H 8.219 8.219 8.918 -0.699 RESID 148 (D): N 120.880 120.880 120.424 0.456 RESID 148 (D): HA 4.631 4.631 5.240 -0.609 RESID 148 (D): C 176.572 176.572 174.316 2.256 RESID 148 (D): CA 54.369 54.369 53.438 0.931 RESID 148 (D): CB 41.162 41.162 43.566 -2.405 RESID 148 (D): H 8.262 8.262 8.607 -0.345 RESID 149 (S): N 116.535 116.535 115.350 1.185 RESID 149 (S): HA 4.478 4.478 5.067 -0.589 RESID 149 (S): C 174.960 174.960 172.812 2.148 RESID 149 (S): CA 58.794 58.794 57.962 0.832 RESID 149 (S): CB 63.605 63.605 65.281 -1.676 RESID 149 (S): H 8.301 8.301 8.875 -0.574 RESID 150 (T): N 115.401 115.401 114.272 1.129 RESID 150 (T): HA 4.288 4.288 5.131 -0.843 RESID 150 (T): C 174.560 174.560 173.019 1.541 RESID 150 (T): CA 62.479 62.479 61.537 0.942 RESID 150 (T): CB 69.582 69.582 70.382 -0.800 RESID 150 (T): H 8.226 8.226 8.527 -0.301 RESID 151 (Y): N 122.283 122.283 119.092 3.191 RESID 151 (Y): HA 4.495 4.495 5.357 -0.862 RESID 151 (Y): C 175.600 175.600 173.784 1.816 RESID 151 (Y): CA 58.422 58.422 56.946 1.476 RESID 151 (Y): CB 38.691 38.691 39.990 -1.299 RESID 151 (Y): H 8.087 8.087 8.699 -0.612 RESID 152 (E): N 122.693 122.693 120.533 2.160 RESID 152 (E): HA 4.195 4.195 4.739 -0.544 RESID 152 (E): C 175.991 175.991 174.647 1.344 RESID 152 (E): CA 56.443 56.443 55.229 1.214 RESID 152 (E): CB 30.559 30.559 33.396 -2.837 RESID 152 (E): H 8.140 8.140 9.090 -0.950 RESID 153 (E): N 122.225 122.225 121.042 1.183 RESID 153 (E): HA 4.184 4.184 4.802 -0.618 RESID 153 (E): C 176.501 176.501 175.035 1.466 RESID 153 (E): CA 56.672 56.672 55.653 1.019 RESID 153 (E): CB 30.187 30.187 33.216 -3.029 RESID 153 (E): H 8.280 8.280 8.363 -0.083 RESID 154 (K): N 122.537 122.537 122.464 0.073 RESID 154 (K): HA 4.298 4.298 4.712 -0.414 RESID 154 (K): C 176.541 176.541 174.449 2.092 RESID 154 (K): CA 56.317 56.317 55.509 0.808 RESID 154 (K): CB 32.681 32.681 34.317 -1.636 RESID 154 (K): H 8.311 8.311 8.582 -0.271 RESID 155 (V): N 120.637 120.637 119.720 0.917 RESID 155 (V): HA 4.062 4.062 4.822 -0.760 RESID 155 (V): C 175.756 175.756 174.149 1.607 RESID 155 (V): CA 62.132 62.132 61.634 0.498 RESID 155 (V): CB 32.845 32.845 34.468 -1.623 RESID 155 (V): H 8.032 8.032 8.741 -0.709 RESID 156 (N): N 122.651 122.651 121.011 1.640 RESID 156 (N): HA 4.679 4.679 4.935 -0.256 RESID 156 (N): C 174.685 174.685 173.971 0.714 RESID 156 (N): CA 53.049 53.049 53.348 -0.299 RESID 156 (N): CB 38.609 38.609 39.489 -0.880 RESID 156 (N): H 8.477 8.477 8.548 -0.071 RESID 157 (R): N 121.783 121.783 122.334 -0.551 RESID 157 (R): HA 4.212 4.212 4.576 -0.364 RESID 157 (R): C 174.940 174.940 174.513 0.427 RESID 157 (R): CA 55.596 55.596 56.406 -0.810 RESID 157 (R): CB 31.312 31.312 31.631 -0.319 RESID 157 (R): H 8.023 8.023 8.513 -0.490 RESID 158 (N): N 120.594 120.594 122.655 -2.061 RESID 158 (N): HA 4.675 4.675 4.872 -0.197 RESID 158 (N): CA 52.438 52.438 53.920 -1.482 RESID 158 (N): CB 38.000 38.000 39.961 -1.961 RESID 158 (N): H 8.405 8.405 8.454 -0.049 RESID 159 (Y): N 113.919 113.919 124.564 -10.645 RESID 159 (Y): CA 57.472 57.472 58.240 -0.768 RESID 159 (Y): H 7.781 7.781 9.319 -1.538 RESID 162 (S): HA 5.914 5.914 5.010 0.904 RESID 162 (S): C 173.659 173.659 173.218 0.441 RESID 162 (S): CA 57.360 57.360 58.653 -1.293 RESID 162 (S): CB 65.974 65.974 64.564 1.410 RESID 163 (I): N 113.537 113.537 117.876 -4.339 RESID 163 (I): HA 5.049 5.049 5.191 -0.142 RESID 163 (I): C 173.998 173.998 173.640 0.358 RESID 163 (I): CA 59.035 59.035 59.690 -0.655 RESID 163 (I): CB 40.642 40.642 41.991 -1.349 RESID 163 (I): H 8.975 8.975 8.731 0.244 RESID 164 (F): N 123.425 123.425 123.064 0.361 RESID 164 (F): HA 4.933 4.933 5.121 -0.188 RESID 164 (F): C 173.607 173.607 174.613 -1.006 RESID 164 (F): CA 56.523 56.523 56.338 0.185 RESID 164 (F): CB 42.209 42.209 41.888 0.321 RESID 164 (F): H 9.243 9.243 9.374 -0.131 RESID 165 (V): N 125.968 125.968 124.654 1.314 RESID 165 (V): HA 5.045 5.045 4.747 0.298 RESID 165 (V): CA 59.252 59.252 61.744 -2.492 RESID 165 (V): CB 34.104 34.104 31.326 2.778 RESID 165 (V): H 8.579 8.579 9.161 -0.582 RESID 167 (N): HA 4.417 4.417 4.977 -0.560 RESID 167 (N): C 175.016 175.016 173.831 1.185 RESID 167 (N): CA 53.515 53.515 52.694 0.821 RESID 167 (N): CB 37.868 37.868 40.855 -2.987 RESID 168 (L): N 113.899 113.899 115.943 -2.044 RESID 168 (L): HA 4.268 4.268 4.658 -0.390 RESID 168 (L): CA 52.958 52.958 54.932 -1.974 RESID 168 (L): CB 43.094 43.094 42.652 0.442 RESID 168 (L): H 7.656 7.656 8.303 -0.647 RESID 169 (T): HA 3.961 3.961 4.436 -0.475 RESID 169 (T): CA 60.918 60.918 60.324 0.594 RESID 169 (T): CB 69.187 69.187 70.586 -1.399 RESID 170 (Y): N 120.291 120.291 124.651 -4.360 RESID 170 (Y): CA 57.571 57.571 61.191 -3.620 RESID 170 (Y): H 8.350 8.350 8.558 -0.208 RESID 171 (D): N 114.303 114.303 117.277 -2.974 RESID 171 (D): HA 4.665 4.665 4.606 0.059 RESID 171 (D): C 176.165 176.165 176.021 0.144 RESID 171 (D): CA 53.828 53.828 54.003 -0.175 RESID 171 (D): CB 40.825 40.825 40.628 0.197 RESID 171 (D): H 7.581 7.581 8.308 -0.727 RESID 172 (S): N 116.157 116.157 114.722 1.435 RESID 172 (S): HA 4.380 4.380 4.371 0.009 RESID 172 (S): C 175.420 175.420 173.691 1.729 RESID 172 (S): CA 58.924 58.924 59.237 -0.313 RESID 172 (S): CB 64.675 64.675 63.800 0.875 RESID 172 (S): H 7.221 7.221 7.698 -0.477 RESID 173 (T): N 113.964 113.964 112.950 1.014 RESID 173 (T): HA 5.038 5.038 4.736 0.302 RESID 173 (T): CA 59.237 59.237 58.726 0.511 RESID 173 (T): CB 70.154 70.154 70.850 -0.696 RESID 173 (T): H 9.254 9.254 7.932 1.322 RESID 174 (P): HA 3.965 3.965 4.336 -0.371 RESID 174 (P): C 178.990 178.990 178.309 0.681 RESID 174 (P): CA 65.827 65.827 65.026 0.801 RESID 174 (P): CB 31.547 31.547 32.001 -0.454 RESID 175 (E): N 119.405 119.405 118.987 0.418 RESID 175 (E): HA 4.016 4.016 4.094 -0.078 RESID 175 (E): C 178.932 178.932 178.681 0.251 RESID 175 (E): CA 60.933 60.933 60.052 0.881 RESID 175 (E): CB 28.356 28.356 29.076 -0.720 RESID 175 (E): H 8.692 8.692 8.788 -0.096 RESID 176 (D): N 120.845 120.845 121.015 -0.170 RESID 176 (D): HA 4.492 4.492 4.531 -0.039 RESID 176 (D): C 179.823 179.823 178.636 1.187 RESID 176 (D): CA 57.793 57.793 56.956 0.837 RESID 176 (D): CB 41.541 41.541 40.923 0.618 RESID 176 (D): H 7.939 7.939 7.838 0.101 RESID 177 (L): N 118.240 118.240 119.655 -1.415 RESID 177 (L): HA 4.059 4.059 4.114 -0.055 RESID 177 (L): C 178.793 178.793 179.062 -0.269 RESID 177 (L): CA 57.995 57.995 57.927 0.068 RESID 177 (L): CB 42.415 42.415 41.923 0.492 RESID 177 (L): H 7.603 7.603 8.319 -0.716 RESID 178 (T): N 116.861 116.861 116.236 0.625 RESID 178 (T): HA 3.686 3.686 4.015 -0.329 RESID 178 (T): C 176.966 176.966 176.547 0.419 RESID 178 (T): CA 67.701 67.701 67.503 0.198 RESID 178 (T): CB 68.226 68.226 68.367 -0.141 RESID 178 (T): H 8.617 8.617 8.077 0.540 RESID 179 (E): N 123.029 123.029 121.947 1.082 RESID 179 (E): HA 4.015 4.015 4.058 -0.043 RESID 179 (E): C 178.447 178.447 178.616 -0.169 RESID 179 (E): CA 59.742 59.742 59.294 0.448 RESID 179 (E): CB 29.412 29.412 29.706 -0.294 RESID 179 (E): H 8.356 8.356 8.047 0.309 RESID 180 (F): N 118.665 118.665 120.321 -1.656 RESID 180 (F): HA 4.255 4.255 4.021 0.234 RESID 180 (F): C 178.367 178.367 176.850 1.517 RESID 180 (F): CA 61.118 61.118 60.973 0.145 RESID 180 (F): CB 40.514 40.514 38.901 1.613 RESID 180 (F): H 7.705 7.705 7.804 -0.099 RESID 181 (F): N 113.185 113.185 116.537 -3.352 RESID 181 (F): HA 4.092 4.092 4.238 -0.146 RESID 181 (F): C 177.234 177.234 178.514 -1.280 RESID 181 (F): CA 62.747 62.747 61.435 1.312 RESID 181 (F): CB 38.034 38.034 39.059 -1.025 RESID 181 (F): H 8.564 8.564 8.745 -0.181 RESID 182 (S): N 117.147 117.147 112.880 4.267 RESID 182 (S): HA 5.255 5.255 4.114 1.141 RESID 182 (S): C 174.694 174.694 175.425 -0.731 RESID 182 (S): CA 61.462 61.462 59.877 1.585 RESID 182 (S): CB 63.172 63.172 62.547 0.625 RESID 182 (S): H 8.077 8.077 8.380 -0.303 RESID 183 (Q): N 117.568 117.568 119.898 -2.330 RESID 183 (Q): HA 4.062 4.062 4.213 -0.151 RESID 183 (Q): C 177.453 177.453 177.261 0.192 RESID 183 (Q): CA 58.019 58.019 57.847 0.172 RESID 183 (Q): CB 29.984 29.984 28.892 1.093 RESID 183 (Q): H 7.163 7.163 7.561 -0.398 RESID 184 (I): N 117.195 117.195 118.508 -1.313 RESID 184 (I): HA 4.021 4.021 4.023 -0.002 RESID 184 (I): C 175.303 175.303 177.206 -1.903 RESID 184 (I): CA 60.093 60.093 62.524 -2.431 RESID 184 (I): CB 37.043 37.043 38.380 -1.337 RESID 184 (I): H 7.761 7.761 7.885 -0.124 RESID 185 (G): N 105.572 105.572 106.767 -1.195 RESID 185 (G): C 170.411 170.411 172.729 -2.318 RESID 185 (G): CA 44.473 44.473 45.861 -1.388 RESID 185 (G): H 7.329 7.329 7.672 -0.343 RESID 186 (K): N 117.731 117.731 122.099 -4.368 RESID 186 (K): HA 4.191 4.191 4.548 -0.357 RESID 186 (K): C 176.635 176.635 174.389 2.246 RESID 186 (K): CA 57.459 57.459 55.297 2.162 RESID 186 (K): CB 32.474 32.474 34.405 -1.931 RESID 186 (K): H 8.296 8.296 8.121 0.175 RESID 187 (V): N 127.649 127.649 126.453 1.196 RESID 187 (V): HA 4.080 4.080 3.741 0.339 RESID 187 (V): C 176.724 176.724 175.845 0.879 RESID 187 (V): CA 61.686 61.686 63.255 -1.569 RESID 187 (V): CB 33.542 33.542 31.884 1.658 RESID 187 (V): H 8.725 8.725 8.564 0.161 RESID 188 (V): N 128.482 128.482 129.815 -1.333 RESID 188 (V): HA 3.724 3.724 4.187 -0.463 RESID 188 (V): C 176.170 176.170 174.872 1.298 RESID 188 (V): CA 64.359 64.359 62.392 1.968 RESID 188 (V): CB 32.817 32.817 33.464 -0.647 RESID 188 (V): H 9.224 9.224 8.821 0.403 RESID 189 (R): N 114.691 114.691 119.086 -4.395 RESID 189 (R): HA 4.453 4.453 4.492 -0.039 RESID 189 (R): C 172.118 172.118 173.567 -1.449 RESID 189 (R): CA 55.276 55.276 55.602 -0.326 RESID 189 (R): CB 32.400 32.400 33.573 -1.173 RESID 189 (R): H 7.221 7.221 7.740 -0.519 RESID 190 (A): N 123.740 123.740 126.940 -3.200 RESID 190 (A): HA 5.090 5.090 5.330 -0.240 RESID 190 (A): C 174.812 174.812 175.530 -0.718 RESID 190 (A): CA 50.800 50.800 50.539 0.261 RESID 190 (A): CB 23.453 23.453 22.239 1.214 RESID 190 (A): H 8.126 8.126 8.484 -0.358 RESID 191 (D): N 117.983 117.983 120.038 -2.055 RESID 191 (D): HA 4.951 4.951 4.854 0.097 RESID 191 (D): C 174.117 174.117 173.917 0.200 RESID 191 (D): CA 53.379 53.379 53.751 -0.372 RESID 191 (D): CB 45.467 45.467 44.495 0.972 RESID 191 (D): H 8.810 8.810 8.842 -0.032 RESID 192 (I): N 119.482 119.482 121.069 -1.587 RESID 192 (I): HA 4.363 4.363 4.733 -0.370 RESID 192 (I): C 176.289 176.289 175.355 0.934 RESID 192 (I): CA 57.758 57.758 60.324 -2.566 RESID 192 (I): CB 37.752 37.752 41.358 -3.606 RESID 192 (I): H 8.420 8.420 8.271 0.149 RESID 193 (I): N 128.031 128.031 128.530 -0.499 RESID 193 (I): HA 4.103 4.103 4.334 -0.231 RESID 193 (I): CA 61.236 61.236 61.080 0.157 RESID 193 (I): CB 37.317 37.317 38.335 -1.018 RESID 193 (I): H 8.395 8.395 9.171 -0.776 RESID 194 (T): N 117.495 117.495 121.369 -3.874 RESID 194 (T): HA 5.051 5.051 4.701 0.350 RESID 194 (T): CA 59.175 59.175 61.770 -2.595 RESID 194 (T): CB 71.949 71.949 70.367 1.582 RESID 194 (T): H 8.088 8.088 8.496 -0.408 RESID 196 (R): HA 3.921 3.921 4.202 -0.281 RESID 196 (R): CA 56.997 56.997 56.501 0.497 RESID 196 (R): CB 30.689 30.689 30.148 0.541 RESID 197 (G): N 103.986 103.986 107.997 -4.011 RESID 197 (G): CA 45.040 45.040 44.522 0.519 RESID 197 (G): H 8.647 8.647 7.942 0.705 RESID 198 (H): N 118.778 118.778 116.415 2.363 RESID 198 (H): HA 4.805 4.805 4.466 0.339 RESID 198 (H): CA 54.562 54.562 55.711 -1.149 RESID 198 (H): CB 30.115 30.115 29.167 0.948 RESID 198 (H): H 8.028 8.028 8.154 -0.126 RESID 199 (H): HA 4.110 4.110 4.490 -0.380 RESID 199 (H): CA 57.666 57.666 57.003 0.663 RESID 199 (H): CB 32.477 32.477 31.147 1.330 RESID 201 (G): C 173.435 173.435 172.835 0.600 RESID 201 (G): CA 46.908 46.908 45.141 1.767 RESID 202 (M): N 114.795 114.795 117.766 -2.971 RESID 202 (M): HA 5.253 5.253 5.394 -0.141 RESID 202 (M): C 174.086 174.086 174.182 -0.096 RESID 202 (M): CA 53.424 53.424 54.347 -0.923 RESID 202 (M): CB 37.414 37.414 36.366 1.048 RESID 202 (M): H 7.381 7.381 8.441 -1.060 RESID 203 (G): N 108.519 108.519 109.480 -0.961 RESID 203 (G): C 169.939 169.939 172.855 -2.916 RESID 203 (G): CA 45.516 45.516 43.619 1.897 RESID 203 (G): H 8.930 8.930 8.798 0.132 RESID 204 (T): N 109.307 109.307 113.060 -3.753 RESID 204 (T): HA 5.363 5.363 5.224 0.139 RESID 204 (T): C 173.412 173.412 173.219 0.193 RESID 204 (T): CA 59.086 59.086 60.895 -1.809 RESID 204 (T): CB 72.233 72.233 72.064 0.169 RESID 204 (T): H 8.878 8.878 8.967 -0.089 RESID 205 (V): N 119.920 119.920 121.554 -1.634 RESID 205 (V): HA 4.198 4.198 4.930 -0.732 RESID 205 (V): C 172.536 172.536 173.983 -1.447 RESID 205 (V): CA 61.308 61.308 61.333 -0.025 RESID 205 (V): CB 34.756 34.756 36.221 -1.464 RESID 205 (V): H 8.039 8.039 8.768 -0.729 RESID 206 (E): N 127.799 127.799 122.229 5.570 RESID 206 (E): HA 4.731 4.731 5.249 -0.518 RESID 206 (E): C 175.324 175.324 175.807 -0.483 RESID 206 (E): CA 54.943 54.943 54.500 0.443 RESID 206 (E): CB 32.595 32.595 33.428 -0.833 RESID 206 (E): H 8.622 8.622 9.132 -0.510 RESID 207 (F): N 125.872 125.872 122.979 2.893 RESID 207 (F): HA 5.411 5.411 5.144 0.267 RESID 207 (F): C 175.340 175.340 176.738 -1.398 RESID 207 (F): CA 57.473 57.473 56.335 1.138 RESID 207 (F): CB 41.255 41.255 40.858 0.397 RESID 207 (F): H 9.010 9.010 8.514 0.496 RESID 208 (T): N 109.186 109.186 111.300 -2.114 RESID 208 (T): HA 4.275 4.275 4.264 0.011 RESID 208 (T): C 174.237 174.237 174.480 -0.243 RESID 208 (T): CA 63.173 63.173 62.744 0.429 RESID 208 (T): CB 70.987 70.987 69.508 1.479 RESID 208 (T): H 9.736 9.736 8.485 1.251 RESID 209 (N): N 114.673 114.673 117.550 -2.877 RESID 209 (N): HA 4.836 4.836 4.947 -0.111 RESID 209 (N): C 174.245 174.245 173.811 0.434 RESID 209 (N): CA 52.944 52.944 51.653 1.291 RESID 209 (N): CB 41.333 41.333 41.457 -0.124 RESID 209 (N): H 7.654 7.654 7.746 -0.092 RESID 210 (S): N 113.247 113.247 113.985 -0.738 RESID 210 (S): HA 4.286 4.286 4.603 -0.317 RESID 210 (S): C 176.809 176.809 176.107 0.702 RESID 210 (S): CA 60.490 60.490 58.895 1.595 RESID 210 (S): CB 63.283 63.283 64.242 -0.959 RESID 210 (S): H 8.607 8.607 8.342 0.265 RESID 211 (D): N 127.074 127.074 125.141 1.933 RESID 211 (D): HA 4.487 4.487 4.325 0.162 RESID 211 (D): C 178.971 178.971 177.910 1.061 RESID 211 (D): CA 57.524 57.524 57.091 0.433 RESID 211 (D): CB 40.017 40.017 40.788 -0.772 RESID 211 (D): H 8.430 8.430 8.503 -0.073 RESID 212 (D): N 121.159 121.159 118.375 2.784 RESID 212 (D): HA 4.016 4.016 4.470 -0.454 RESID 212 (D): C 176.930 176.930 178.223 -1.293 RESID 212 (D): CA 57.047 57.047 56.585 0.462 RESID 212 (D): CB 39.207 39.207 40.899 -1.692 RESID 212 (D): H 8.048 8.048 8.229 -0.181 RESID 213 (V): N 118.979 118.979 118.469 0.510 RESID 213 (V): HA 3.256 3.256 3.080 0.176 RESID 213 (V): C 176.598 176.598 177.278 -0.680 RESID 213 (V): CA 66.634 66.634 65.926 0.708 RESID 213 (V): CB 31.517 31.517 31.390 0.127 RESID 213 (V): H 6.408 6.408 7.707 -1.299 RESID 214 (D): N 117.618 117.618 120.800 -3.182 RESID 214 (D): HA 4.322 4.322 4.308 0.014 RESID 214 (D): C 179.051 179.051 178.529 0.522 RESID 214 (D): CA 57.621 57.621 57.858 -0.237 RESID 214 (D): CB 41.161 41.161 40.359 0.802 RESID 214 (D): H 7.252 7.252 7.620 -0.368 RESID 215 (R): N 118.058 118.058 118.278 -0.220 RESID 215 (R): HA 3.874 3.874 4.071 -0.197 RESID 215 (R): C 178.080 178.080 177.014 1.066 RESID 215 (R): CA 59.778 59.778 57.995 1.783 RESID 215 (R): CB 30.535 30.535 29.839 0.696 RESID 215 (R): H 8.050 8.050 7.560 0.490 RESID 216 (A): N 121.746 121.746 121.588 0.158 RESID 216 (A): HA 4.028 4.028 3.943 0.085 RESID 216 (A): C 179.582 179.582 178.972 0.610 RESID 216 (A): CA 55.679 55.679 54.429 1.250 RESID 216 (A): CB 19.163 19.163 19.533 -0.370 RESID 216 (A): H 8.374 8.374 7.281 1.093 RESID 217 (I): N 118.266 118.266 119.353 -1.087 RESID 217 (I): HA 3.489 3.489 3.934 -0.445 RESID 217 (I): C 178.360 178.360 177.810 0.550 RESID 217 (I): CA 65.847 65.847 64.950 0.897 RESID 217 (I): CB 39.227 39.227 37.923 1.304 RESID 217 (I): H 8.091 8.091 7.533 0.558 RESID 218 (R): N 117.035 117.035 120.443 -3.408 RESID 218 (R): HA 4.056 4.056 4.060 -0.004 RESID 218 (R): C 178.981 178.981 177.285 1.696 RESID 218 (R): CA 59.290 59.290 58.505 0.785 RESID 218 (R): CB 30.460 30.460 29.967 0.493 RESID 218 (R): H 8.051 8.051 8.104 -0.053 RESID 219 (Q): N 114.358 114.358 115.212 -0.854 RESID 219 (Q): HA 4.101 4.101 4.330 -0.229 RESID 219 (Q): C 178.066 178.066 175.621 2.445 RESID 219 (Q): CA 57.782 57.782 56.232 1.550 RESID 219 (Q): CB 29.583 29.583 30.515 -0.932 RESID 219 (Q): H 8.363 8.363 7.875 0.488 RESID 220 (Y): N 113.777 113.777 118.030 -4.253 RESID 220 (Y): HA 5.085 5.085 4.740 0.345 RESID 220 (Y): C 176.227 176.227 175.078 1.149 RESID 220 (Y): CA 57.580 57.580 56.713 0.867 RESID 220 (Y): CB 39.516 39.516 40.556 -1.040 RESID 220 (Y): H 8.256 8.256 7.883 0.373 RESID 221 (D): N 119.689 119.689 120.879 -1.190 RESID 221 (D): HA 4.682 4.682 4.493 0.189 RESID 221 (D): C 178.120 178.120 177.458 0.662 RESID 221 (D): CA 58.312 58.312 56.611 1.700 RESID 221 (D): CB 41.692 41.692 41.048 0.644 RESID 221 (D): H 8.092 8.092 8.085 0.007 RESID 222 (G): N 118.502 118.502 113.541 4.961 RESID 222 (G): C 173.383 173.383 174.186 -0.803 RESID 222 (G): CA 46.114 46.114 44.949 1.165 RESID 222 (G): H 8.719 8.719 8.013 0.706 RESID 223 (A): N 123.071 123.071 124.724 -1.653 RESID 223 (A): HA 4.477 4.477 4.300 0.177 RESID 223 (A): C 175.418 175.418 177.064 -1.646 RESID 223 (A): CA 51.387 51.387 51.971 -0.584 RESID 223 (A): CB 20.259 20.259 18.871 1.388 RESID 223 (A): H 7.985 7.985 7.748 0.237 RESID 224 (F): N 116.971 116.971 123.705 -6.734 RESID 224 (F): HA 4.992 4.992 4.284 0.708 RESID 224 (F): C 175.993 175.993 175.176 0.817 RESID 224 (F): CA 58.217 58.217 59.964 -1.747 RESID 224 (F): CB 40.100 40.100 38.852 1.248 RESID 224 (F): H 8.447 8.447 8.258 0.189 RESID 225 (F): N 125.180 125.180 127.259 -2.079 RESID 225 (F): HA 4.493 4.493 4.606 -0.113 RESID 225 (F): C 174.544 174.544 175.207 -0.663 RESID 225 (F): CA 56.139 56.139 57.217 -1.078 RESID 225 (F): CB 40.938 40.938 41.523 -0.585 RESID 225 (F): H 9.105 9.105 8.805 0.300 RESID 226 (M): N 126.209 126.209 127.250 -1.041 RESID 226 (M): HA 3.454 3.454 3.844 -0.390 RESID 226 (M): C 174.537 174.537 175.150 -0.613 RESID 226 (M): CA 57.597 57.597 56.363 1.234 RESID 226 (M): CB 29.459 29.459 31.545 -2.086 RESID 226 (M): H 9.028 9.028 8.574 0.454 RESID 227 (D): N 109.577 109.577 114.331 -4.754 RESID 227 (D): HA 4.153 4.153 4.379 -0.226 RESID 227 (D): C 174.977 174.977 175.028 -0.051 RESID 227 (D): CA 55.721 55.721 55.408 0.313 RESID 227 (D): CB 39.977 39.977 40.752 -0.775 RESID 227 (D): H 8.292 8.292 8.585 -0.293 RESID 228 (R): N 118.066 118.066 118.883 -0.817 RESID 228 (R): HA 4.593 4.593 4.625 -0.032 RESID 228 (R): C 173.905 173.905 174.722 -0.817 RESID 228 (R): CA 54.376 54.376 54.756 -0.380 RESID 228 (R): CB 33.387 33.387 33.375 0.012 RESID 228 (R): H 7.610 7.610 7.497 0.113 RESID 229 (K): N 122.075 122.075 126.306 -4.231 RESID 229 (K): HA 4.249 4.249 3.914 0.335 RESID 229 (K): C 177.043 177.043 176.068 0.975 RESID 229 (K): CA 55.677 55.677 55.142 0.535 RESID 229 (K): CB 32.146 32.146 31.945 0.201 RESID 229 (K): H 8.348 8.348 8.458 -0.110 RESID 230 (I): N 123.183 123.183 124.446 -1.263 RESID 230 (I): HA 4.786 4.786 4.055 0.731 RESID 230 (I): CA 61.410 61.410 60.779 0.631 RESID 230 (I): CB 40.539 40.539 38.574 1.965 RESID 230 (I): H 8.741 8.741 7.703 1.038 RESID 231 (F): N 118.603 118.603 122.590 -3.987 RESID 231 (F): HA 5.678 5.678 5.200 0.478 RESID 231 (F): CA 54.470 54.470 56.776 -2.306 RESID 231 (F): CB 42.065 42.065 42.991 -0.926 RESID 231 (F): H 7.569 7.569 7.820 -0.251 RESID 232 (V): N 123.454 123.454 122.134 1.320 RESID 232 (V): HA 5.054 5.054 5.055 -0.001 RESID 232 (V): C 174.146 174.146 175.839 -1.693 RESID 232 (V): CA 61.131 61.131 60.823 0.308 RESID 232 (V): CB 35.551 35.551 34.787 0.764 RESID 232 (V): H 9.221 9.221 9.913 -0.692 RESID 233 (R): N 122.519 122.519 126.993 -4.474 RESID 233 (R): HA 4.889 4.889 4.871 0.018 RESID 233 (R): C 174.750 174.750 174.962 -0.212 RESID 233 (R): CA 53.555 53.555 54.566 -1.011 RESID 233 (R): CB 34.467 34.467 32.765 1.702 RESID 233 (R): H 9.087 9.087 9.244 -0.157 RESID 234 (Q): N 120.888 120.888 121.805 -0.917 RESID 234 (Q): HA 4.275 4.275 4.547 -0.272 RESID 234 (Q): C 175.617 175.617 176.932 -1.315 RESID 234 (Q): CA 57.371 57.371 55.965 1.407 RESID 234 (Q): CB 29.362 29.362 31.142 -1.780 RESID 234 (Q): H 8.928 8.928 8.607 0.321 RESID 235 (D): N 124.925 124.925 119.352 5.573 RESID 235 (D): HA 4.835 4.835 4.341 0.494 RESID 235 (D): CA 53.813 53.813 57.599 -3.786 RESID 235 (D): CB 41.617 41.617 40.574 1.043 RESID 235 (D): H 8.277 8.277 9.080 -0.803 N HA C CA CB H RESID 144 (A): 0.041 -0.172 0.523 0.380 -0.163 -0.254 RESID 145 (R): 2.384 0.299 1.798 -1.112 0.905 0.470 RESID 146 (E): 2.839 -0.278 2.122 0.908 -1.066 -0.076 RESID 147 (L): 0.634 -0.625 1.858 1.086 -2.588 -0.699 RESID 148 (D): 0.456 -0.609 2.256 0.931 -2.405 -0.345 RESID 149 (S): 1.185 -0.589 2.148 0.832 -1.676 -0.574 RESID 150 (T): 1.129 -0.843 1.541 0.942 -0.800 -0.301 RESID 151 (Y): 3.191 -0.862 1.816 1.476 -1.299 -0.612 RESID 152 (E): 2.160 -0.544 1.344 1.214 -2.837 -0.950 RESID 153 (E): 1.183 -0.618 1.466 1.019 -3.029 -0.083 RESID 154 (K): 0.073 -0.414 2.092 0.808 -1.636 -0.271 RESID 155 (V): 0.917 -0.760 1.607 0.498 -1.623 -0.709 RESID 156 (N): 1.640 -0.256 0.714 -0.299 -0.880 -0.071 RESID 157 (R): -0.551 -0.364 0.427 -0.810 -0.319 -0.490 RESID 158 (N): -2.061 -0.197 ----- -1.482 -1.961 -0.049 RESID 159 (Y): -10.645 ----- ----- -0.768 ----- -1.538 RESID 162 (S): ----- 0.904 0.441 -1.293 1.410 ----- RESID 163 (I): -4.339 -0.142 0.358 -0.655 -1.349 0.244 RESID 164 (F): 0.361 -0.188 -1.006 0.185 0.321 -0.131 RESID 165 (V): 1.314 0.298 ----- -2.492 2.778 -0.582 RESID 167 (N): ----- -0.560 1.185 0.821 -2.987 ----- RESID 168 (L): -2.044 -0.390 ----- -1.974 0.442 -0.647 RESID 169 (T): ----- -0.475 ----- 0.594 -1.399 ----- RESID 170 (Y): -4.360 ----- ----- -3.620 ----- -0.208 RESID 171 (D): -2.974 0.059 0.144 -0.175 0.197 -0.727 RESID 172 (S): 1.435 0.009 1.729 -0.313 0.875 -0.477 RESID 173 (T): 1.014 0.302 ----- 0.511 -0.696 1.322 RESID 174 (P): ----- -0.371 0.681 0.801 -0.454 ----- RESID 175 (E): 0.418 -0.078 0.251 0.881 -0.720 -0.096 RESID 176 (D): -0.170 -0.039 1.187 0.837 0.618 0.101 RESID 177 (L): -1.415 -0.055 -0.269 0.068 0.492 -0.716 RESID 178 (T): 0.625 -0.329 0.419 0.198 -0.141 0.540 RESID 179 (E): 1.082 -0.043 -0.169 0.448 -0.294 0.309 RESID 180 (F): -1.656 0.234 1.517 0.145 1.613 -0.099 RESID 181 (F): -3.352 -0.146 -1.280 1.312 -1.025 -0.181 RESID 182 (S): 4.267 1.141 -0.731 1.585 0.625 -0.303 RESID 183 (Q): -2.330 -0.151 0.192 0.172 1.093 -0.398 RESID 184 (I): -1.313 -0.002 -1.903 -2.431 -1.337 -0.124 RESID 185 (G): -1.195 ----- -2.318 -1.388 ----- -0.343 RESID 186 (K): -4.368 -0.357 2.246 2.162 -1.931 0.175 RESID 187 (V): 1.196 0.339 0.879 -1.569 1.658 0.161 RESID 188 (V): -1.333 -0.463 1.298 1.968 -0.647 0.403 RESID 189 (R): -4.395 -0.039 -1.449 -0.326 -1.173 -0.519 RESID 190 (A): -3.200 -0.240 -0.718 0.261 1.214 -0.358 RESID 191 (D): -2.055 0.097 0.200 -0.372 0.972 -0.032 RESID 192 (I): -1.587 -0.370 0.934 -2.566 -3.606 0.149 RESID 193 (I): -0.499 -0.231 ----- 0.157 -1.018 -0.776 RESID 194 (T): -3.874 0.350 ----- -2.595 1.582 -0.408 RESID 196 (R): ----- -0.281 ----- 0.497 0.541 ----- RESID 197 (G): -4.011 ----- ----- 0.519 ----- 0.705 RESID 198 (H): 2.363 0.339 ----- -1.149 0.948 -0.126 RESID 199 (H): ----- -0.380 ----- 0.663 1.330 ----- RESID 201 (G): ----- ----- 0.600 1.767 ----- ----- RESID 202 (M): -2.971 -0.141 -0.096 -0.923 1.048 -1.060 RESID 203 (G): -0.961 ----- -2.916 1.897 ----- 0.132 RESID 204 (T): -3.753 0.139 0.193 -1.809 0.169 -0.089 RESID 205 (V): -1.634 -0.732 -1.447 -0.025 -1.464 -0.729 RESID 206 (E): 5.570 -0.518 -0.483 0.443 -0.833 -0.510 RESID 207 (F): 2.893 0.267 -1.398 1.138 0.397 0.496 RESID 208 (T): -2.114 0.011 -0.243 0.429 1.479 1.251 RESID 209 (N): -2.877 -0.111 0.434 1.291 -0.124 -0.092 RESID 210 (S): -0.738 -0.317 0.702 1.595 -0.959 0.265 RESID 211 (D): 1.933 0.162 1.061 0.433 -0.772 -0.073 RESID 212 (D): 2.784 -0.454 -1.293 0.462 -1.692 -0.181 RESID 213 (V): 0.510 0.176 -0.680 0.708 0.127 -1.299 RESID 214 (D): -3.182 0.014 0.522 -0.237 0.802 -0.368 RESID 215 (R): -0.220 -0.197 1.066 1.783 0.696 0.490 RESID 216 (A): 0.158 0.085 0.610 1.250 -0.370 1.093 RESID 217 (I): -1.087 -0.445 0.550 0.897 1.304 0.558 RESID 218 (R): -3.408 -0.004 1.696 0.785 0.493 -0.053 RESID 219 (Q): -0.854 -0.229 2.445 1.550 -0.932 0.488 RESID 220 (Y): -4.253 0.345 1.149 0.867 -1.040 0.373 RESID 221 (D): -1.190 0.189 0.662 1.700 0.644 0.007 RESID 222 (G): 4.961 ----- -0.803 1.165 ----- 0.706 RESID 223 (A): -1.653 0.177 -1.646 -0.584 1.388 0.237 RESID 224 (F): -6.734 0.708 0.817 -1.747 1.248 0.189 RESID 225 (F): -2.079 -0.113 -0.663 -1.078 -0.585 0.300 RESID 226 (M): -1.041 -0.390 -0.613 1.234 -2.086 0.454 RESID 227 (D): -4.754 -0.226 -0.051 0.313 -0.775 -0.293 RESID 228 (R): -0.817 -0.032 -0.817 -0.380 0.012 0.113 RESID 229 (K): -4.231 0.335 0.975 0.535 0.201 -0.110 RESID 230 (I): -1.263 0.731 ----- 0.631 1.965 1.038 RESID 231 (F): -3.987 0.478 ----- -2.306 -0.926 -0.251 RESID 232 (V): 1.320 -0.001 -1.693 0.308 0.764 -0.692 RESID 233 (R): -4.474 0.018 -0.212 -1.011 1.702 -0.157 RESID 234 (Q): -0.917 -0.272 -1.315 1.407 -1.780 0.321 RESID 235 (D): 5.573 0.494 ----- -3.786 1.043 -0.803 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 80 Average Difference: 0.841 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 90 Average Difference: 0.108 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.248 ppm Count: 72 Average Difference: -0.309 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 88 Average Difference: -0.093 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 81 Average Difference: 0.257 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 80 Average Difference: 0.099 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.368 -0.867 RESID 143 (S): C 174.327 174.327 173.917 0.410 RESID 143 (S): CA 58.230 58.230 58.132 0.098 RESID 143 (S): CB 64.076 64.076 65.026 -0.950 RESID 144 (A): N 126.127 126.127 124.141 1.986 RESID 144 (A): HA 4.328 4.328 5.099 -0.771 RESID 144 (A): C 177.793 177.793 175.944 1.849 RESID 144 (A): CA 52.733 52.733 51.094 1.639 RESID 144 (A): CB 19.039 19.039 20.184 -1.145 RESID 144 (A): H 8.521 8.521 8.563 -0.042 RESID 145 (R): N 120.010 120.010 120.919 -0.909 RESID 145 (R): HA 4.279 4.279 4.700 -0.421 RESID 145 (R): C 176.435 176.435 175.291 1.144 RESID 145 (R): CA 56.209 56.209 56.360 -0.151 RESID 145 (R): CB 30.643 30.643 31.246 -0.603 RESID 145 (R): H 8.298 8.298 9.004 -0.706 RESID 146 (E): N 121.796 121.796 120.634 1.162 RESID 146 (E): HA 4.240 4.240 4.344 -0.104 RESID 146 (E): C 176.617 176.617 175.476 1.141 RESID 146 (E): CA 56.707 56.707 56.305 0.402 RESID 146 (E): CB 30.008 30.008 31.326 -1.318 RESID 146 (E): H 8.399 8.399 8.338 0.061 RESID 147 (L): N 122.268 122.268 121.193 1.075 RESID 147 (L): HA 4.316 4.316 4.118 0.198 RESID 147 (L): C 177.156 177.156 175.638 1.518 RESID 147 (L): CA 55.213 55.213 55.428 -0.215 RESID 147 (L): CB 42.229 42.229 41.101 1.128 RESID 147 (L): H 8.219 8.219 8.431 -0.212 RESID 148 (D): N 120.880 120.880 119.375 1.505 RESID 148 (D): HA 4.631 4.631 4.666 -0.035 RESID 148 (D): C 176.572 176.572 175.874 0.698 RESID 148 (D): CA 54.369 54.369 54.418 -0.049 RESID 148 (D): CB 41.162 41.162 41.271 -0.109 RESID 148 (D): H 8.262 8.262 7.932 0.330 RESID 149 (S): N 116.535 116.535 116.338 0.197 RESID 149 (S): HA 4.478 4.478 4.690 -0.212 RESID 149 (S): C 174.960 174.960 173.204 1.756 RESID 149 (S): CA 58.794 58.794 58.143 0.651 RESID 149 (S): CB 63.605 63.605 64.264 -0.659 RESID 149 (S): H 8.301 8.301 8.241 0.060 RESID 150 (T): N 115.401 115.401 118.246 -2.845 RESID 150 (T): HA 4.288 4.288 4.707 -0.419 RESID 150 (T): C 174.560 174.560 172.535 2.025 RESID 150 (T): CA 62.479 62.479 62.089 0.390 RESID 150 (T): CB 69.582 69.582 69.813 -0.231 RESID 150 (T): H 8.226 8.226 8.448 -0.222 RESID 151 (Y): N 122.283 122.283 122.064 0.219 RESID 151 (Y): HA 4.495 4.495 5.172 -0.677 RESID 151 (Y): C 175.600 175.600 173.823 1.777 RESID 151 (Y): CA 58.422 58.422 57.769 0.653 RESID 151 (Y): CB 38.691 38.691 40.655 -1.964 RESID 151 (Y): H 8.087 8.087 8.822 -0.735 RESID 152 (E): N 122.693 122.693 124.528 -1.835 RESID 152 (E): HA 4.195 4.195 4.522 -0.327 RESID 152 (E): C 175.991 175.991 174.591 1.400 RESID 152 (E): CA 56.443 56.443 55.812 0.631 RESID 152 (E): CB 30.559 30.559 31.571 -1.012 RESID 152 (E): H 8.140 8.140 8.226 -0.086 RESID 153 (E): N 122.225 122.225 120.289 1.936 RESID 153 (E): HA 4.184 4.184 3.903 0.281 RESID 153 (E): C 176.501 176.501 175.685 0.816 RESID 153 (E): CA 56.672 56.672 56.953 -0.281 RESID 153 (E): CB 30.187 30.187 29.048 1.139 RESID 153 (E): H 8.280 8.280 8.616 -0.336 RESID 154 (K): N 122.537 122.537 117.278 5.259 RESID 154 (K): HA 4.298 4.298 3.978 0.320 RESID 154 (K): C 176.541 176.541 174.623 1.918 RESID 154 (K): CA 56.317 56.317 56.988 -0.671 RESID 154 (K): CB 32.681 32.681 32.407 0.274 RESID 154 (K): H 8.311 8.311 8.165 0.146 RESID 155 (V): N 120.637 120.637 119.315 1.322 RESID 155 (V): HA 4.062 4.062 4.251 -0.189 RESID 155 (V): C 175.756 175.756 174.438 1.318 RESID 155 (V): CA 62.132 62.132 61.638 0.494 RESID 155 (V): CB 32.845 32.845 33.369 -0.524 RESID 155 (V): H 8.032 8.032 7.662 0.370 RESID 156 (N): N 122.651 122.651 123.068 -0.417 RESID 156 (N): HA 4.679 4.679 4.796 -0.117 RESID 156 (N): C 174.685 174.685 174.301 0.384 RESID 156 (N): CA 53.049 53.049 53.862 -0.813 RESID 156 (N): CB 38.609 38.609 39.844 -1.235 RESID 156 (N): H 8.477 8.477 8.518 -0.041 RESID 157 (R): N 121.783 121.783 124.648 -2.865 RESID 157 (R): HA 4.212 4.212 4.423 -0.211 RESID 157 (R): C 174.940 174.940 174.336 0.604 RESID 157 (R): CA 55.596 55.596 56.113 -0.517 RESID 157 (R): CB 31.312 31.312 30.622 0.690 RESID 157 (R): H 8.023 8.023 8.422 -0.399 RESID 158 (N): N 120.594 120.594 117.714 2.880 RESID 158 (N): HA 4.675 4.675 5.002 -0.327 RESID 158 (N): CA 52.438 52.438 52.903 -0.465 RESID 158 (N): CB 38.000 38.000 41.242 -3.242 RESID 158 (N): H 8.405 8.405 7.510 0.895 RESID 159 (Y): N 113.919 113.919 121.001 -7.082 RESID 159 (Y): CA 57.472 57.472 57.215 0.257 RESID 159 (Y): H 7.781 7.781 9.143 -1.362 RESID 162 (S): HA 5.914 5.914 5.428 0.486 RESID 162 (S): C 173.659 173.659 172.355 1.304 RESID 162 (S): CA 57.360 57.360 57.262 0.098 RESID 162 (S): CB 65.974 65.974 65.107 0.867 RESID 163 (I): N 113.537 113.537 117.209 -3.672 RESID 163 (I): HA 5.049 5.049 5.155 -0.106 RESID 163 (I): C 173.998 173.998 173.648 0.350 RESID 163 (I): CA 59.035 59.035 59.457 -0.422 RESID 163 (I): CB 40.642 40.642 41.395 -0.754 RESID 163 (I): H 8.975 8.975 8.631 0.344 RESID 164 (F): N 123.425 123.425 122.672 0.753 RESID 164 (F): HA 4.933 4.933 5.133 -0.200 RESID 164 (F): C 173.607 173.607 175.382 -1.775 RESID 164 (F): CA 56.523 56.523 57.346 -0.823 RESID 164 (F): CB 42.209 42.209 42.229 -0.020 RESID 164 (F): H 9.243 9.243 8.163 1.080 RESID 165 (V): N 125.968 125.968 120.259 5.709 RESID 165 (V): HA 5.045 5.045 4.701 0.344 RESID 165 (V): CA 59.252 59.252 61.431 -2.179 RESID 165 (V): CB 34.104 34.104 32.506 1.598 RESID 165 (V): H 8.579 8.579 9.120 -0.541 RESID 167 (N): HA 4.417 4.417 5.228 -0.811 RESID 167 (N): C 175.016 175.016 173.198 1.818 RESID 167 (N): CA 53.515 53.515 53.004 0.511 RESID 167 (N): CB 37.868 37.868 41.013 -3.145 RESID 168 (L): N 113.899 113.899 122.835 -8.936 RESID 168 (L): HA 4.268 4.268 4.709 -0.441 RESID 168 (L): CA 52.958 52.958 55.492 -2.534 RESID 168 (L): CB 43.094 43.094 44.220 -1.126 RESID 168 (L): H 7.656 7.656 8.264 -0.608 RESID 169 (T): HA 3.961 3.961 4.013 -0.052 RESID 169 (T): CA 60.918 60.918 61.651 -0.733 RESID 169 (T): CB 69.187 69.187 70.277 -1.090 RESID 170 (Y): N 120.291 120.291 121.326 -1.035 RESID 170 (Y): CA 57.571 57.571 56.556 1.015 RESID 170 (Y): H 8.350 8.350 8.657 -0.307 RESID 171 (D): N 114.303 114.303 117.123 -2.820 RESID 171 (D): HA 4.665 4.665 4.856 -0.191 RESID 171 (D): C 176.165 176.165 175.834 0.331 RESID 171 (D): CA 53.828 53.828 54.379 -0.551 RESID 171 (D): CB 40.825 40.825 42.924 -2.099 RESID 171 (D): H 7.581 7.581 7.969 -0.388 RESID 172 (S): N 116.157 116.157 114.989 1.168 RESID 172 (S): HA 4.380 4.380 4.759 -0.379 RESID 172 (S): C 175.420 175.420 173.995 1.425 RESID 172 (S): CA 58.924 58.924 58.132 0.792 RESID 172 (S): CB 64.675 64.675 64.332 0.343 RESID 172 (S): H 7.221 7.221 7.538 -0.317 RESID 173 (T): N 113.964 113.964 109.690 4.274 RESID 173 (T): HA 5.038 5.038 4.784 0.254 RESID 173 (T): CA 59.237 59.237 59.049 0.188 RESID 173 (T): CB 70.154 70.154 70.861 -0.707 RESID 173 (T): H 9.254 9.254 8.152 1.102 RESID 174 (P): HA 3.965 3.965 4.210 -0.245 RESID 174 (P): C 178.990 178.990 177.958 1.032 RESID 174 (P): CA 65.827 65.827 65.266 0.562 RESID 174 (P): CB 31.547 31.547 31.775 -0.228 RESID 175 (E): N 119.405 119.405 118.915 0.490 RESID 175 (E): HA 4.016 4.016 4.131 -0.115 RESID 175 (E): C 178.932 178.932 179.080 -0.148 RESID 175 (E): CA 60.933 60.933 59.646 1.287 RESID 175 (E): CB 28.356 28.356 28.831 -0.474 RESID 175 (E): H 8.692 8.692 8.823 -0.131 RESID 176 (D): N 120.845 120.845 120.584 0.261 RESID 176 (D): HA 4.492 4.492 4.462 0.030 RESID 176 (D): C 179.823 179.823 179.092 0.731 RESID 176 (D): CA 57.793 57.793 57.365 0.428 RESID 176 (D): CB 41.541 41.541 40.769 0.772 RESID 176 (D): H 7.939 7.939 8.064 -0.125 RESID 177 (L): N 118.240 118.240 119.419 -1.179 RESID 177 (L): HA 4.059 4.059 4.142 -0.083 RESID 177 (L): C 178.793 178.793 179.119 -0.326 RESID 177 (L): CA 57.995 57.995 57.707 0.288 RESID 177 (L): CB 42.415 42.415 41.882 0.534 RESID 177 (L): H 7.603 7.603 7.844 -0.241 RESID 178 (T): N 116.861 116.861 116.519 0.342 RESID 178 (T): HA 3.686 3.686 4.068 -0.382 RESID 178 (T): C 176.966 176.966 176.485 0.481 RESID 178 (T): CA 67.701 67.701 67.898 -0.197 RESID 178 (T): CB 68.226 68.226 68.614 -0.388 RESID 178 (T): H 8.617 8.617 8.193 0.424 RESID 179 (E): N 123.029 123.029 121.387 1.642 RESID 179 (E): HA 4.015 4.015 4.126 -0.111 RESID 179 (E): C 178.447 178.447 177.622 0.825 RESID 179 (E): CA 59.742 59.742 58.605 1.137 RESID 179 (E): CB 29.412 29.412 29.158 0.254 RESID 179 (E): H 8.356 8.356 7.935 0.421 RESID 180 (F): N 118.665 118.665 120.079 -1.414 RESID 180 (F): HA 4.255 4.255 4.193 0.062 RESID 180 (F): C 178.367 178.367 176.804 1.563 RESID 180 (F): CA 61.118 61.118 60.785 0.333 RESID 180 (F): CB 40.514 40.514 40.119 0.395 RESID 180 (F): H 7.705 7.705 7.345 0.360 RESID 181 (F): N 113.185 113.185 118.449 -5.264 RESID 181 (F): HA 4.092 4.092 4.244 -0.152 RESID 181 (F): C 177.234 177.234 177.598 -0.364 RESID 181 (F): CA 62.747 62.747 61.271 1.476 RESID 181 (F): CB 38.034 38.034 38.691 -0.657 RESID 181 (F): H 8.564 8.564 8.805 -0.241 RESID 182 (S): N 117.147 117.147 114.634 2.513 RESID 182 (S): HA 5.255 5.255 4.254 1.001 RESID 182 (S): C 174.694 174.694 176.117 -1.423 RESID 182 (S): CA 61.462 61.462 60.667 0.795 RESID 182 (S): CB 63.172 63.172 62.536 0.636 RESID 182 (S): H 8.077 8.077 8.062 0.015 RESID 183 (Q): N 117.568 117.568 120.759 -3.191 RESID 183 (Q): HA 4.062 4.062 4.139 -0.077 RESID 183 (Q): C 177.453 177.453 176.933 0.520 RESID 183 (Q): CA 58.019 58.019 58.224 -0.205 RESID 183 (Q): CB 29.984 29.984 28.643 1.341 RESID 183 (Q): H 7.163 7.163 7.557 -0.394 RESID 184 (I): N 117.195 117.195 115.212 1.983 RESID 184 (I): HA 4.021 4.021 4.175 -0.154 RESID 184 (I): C 175.303 175.303 176.464 -1.161 RESID 184 (I): CA 60.093 60.093 60.818 -0.725 RESID 184 (I): CB 37.043 37.043 37.977 -0.934 RESID 184 (I): H 7.761 7.761 7.890 -0.129 RESID 185 (G): N 105.572 105.572 107.608 -2.036 RESID 185 (G): C 170.411 170.411 172.718 -2.307 RESID 185 (G): CA 44.473 44.473 45.226 -0.753 RESID 185 (G): H 7.329 7.329 7.446 -0.117 RESID 186 (K): N 117.731 117.731 122.023 -4.292 RESID 186 (K): HA 4.191 4.191 4.387 -0.196 RESID 186 (K): C 176.635 176.635 174.148 2.487 RESID 186 (K): CA 57.459 57.459 55.843 1.616 RESID 186 (K): CB 32.474 32.474 34.608 -2.134 RESID 186 (K): H 8.296 8.296 8.013 0.283 RESID 187 (V): N 127.649 127.649 127.146 0.503 RESID 187 (V): HA 4.080 4.080 3.753 0.327 RESID 187 (V): C 176.724 176.724 176.568 0.156 RESID 187 (V): CA 61.686 61.686 62.925 -1.239 RESID 187 (V): CB 33.542 33.542 31.914 1.628 RESID 187 (V): H 8.725 8.725 8.416 0.309 RESID 188 (V): N 128.482 128.482 125.045 3.437 RESID 188 (V): HA 3.724 3.724 4.291 -0.567 RESID 188 (V): C 176.170 176.170 175.684 0.486 RESID 188 (V): CA 64.359 64.359 62.802 1.557 RESID 188 (V): CB 32.817 32.817 32.847 -0.030 RESID 188 (V): H 9.224 9.224 8.850 0.374 RESID 189 (R): N 114.691 114.691 118.617 -3.926 RESID 189 (R): HA 4.453 4.453 4.503 -0.050 RESID 189 (R): C 172.118 172.118 173.774 -1.656 RESID 189 (R): CA 55.276 55.276 55.908 -0.632 RESID 189 (R): CB 32.400 32.400 34.151 -1.751 RESID 189 (R): H 7.221 7.221 7.513 -0.292 RESID 190 (A): N 123.740 123.740 125.216 -1.476 RESID 190 (A): HA 5.090 5.090 5.273 -0.183 RESID 190 (A): C 174.812 174.812 175.319 -0.507 RESID 190 (A): CA 50.800 50.800 50.336 0.464 RESID 190 (A): CB 23.453 23.453 22.653 0.800 RESID 190 (A): H 8.126 8.126 8.356 -0.230 RESID 191 (D): N 117.983 117.983 119.518 -1.535 RESID 191 (D): HA 4.951 4.951 4.784 0.167 RESID 191 (D): C 174.117 174.117 174.081 0.036 RESID 191 (D): CA 53.379 53.379 53.932 -0.553 RESID 191 (D): CB 45.467 45.467 44.192 1.275 RESID 191 (D): H 8.810 8.810 8.679 0.131 RESID 192 (I): N 119.482 119.482 122.329 -2.847 RESID 192 (I): HA 4.363 4.363 4.769 -0.406 RESID 192 (I): C 176.289 176.289 175.493 0.796 RESID 192 (I): CA 57.758 57.758 59.638 -1.880 RESID 192 (I): CB 37.752 37.752 41.333 -3.580 RESID 192 (I): H 8.420 8.420 8.295 0.125 RESID 193 (I): N 128.031 128.031 127.784 0.247 RESID 193 (I): HA 4.103 4.103 4.272 -0.169 RESID 193 (I): CA 61.236 61.236 61.201 0.035 RESID 193 (I): CB 37.317 37.317 37.789 -0.472 RESID 193 (I): H 8.395 8.395 9.240 -0.845 RESID 194 (T): N 117.495 117.495 120.536 -3.041 RESID 194 (T): HA 5.051 5.051 4.669 0.382 RESID 194 (T): CA 59.175 59.175 60.975 -1.800 RESID 194 (T): CB 71.949 71.949 70.515 1.434 RESID 194 (T): H 8.088 8.088 8.455 -0.367 RESID 196 (R): HA 3.921 3.921 4.269 -0.348 RESID 196 (R): CA 56.997 56.997 57.372 -0.375 RESID 196 (R): CB 30.689 30.689 30.526 0.163 RESID 197 (G): N 103.986 103.986 106.013 -2.027 RESID 197 (G): CA 45.040 45.040 44.704 0.336 RESID 197 (G): H 8.647 8.647 7.954 0.693 RESID 198 (H): N 118.778 118.778 117.955 0.823 RESID 198 (H): HA 4.805 4.805 3.706 1.099 RESID 198 (H): CA 54.562 54.562 55.687 -1.125 RESID 198 (H): CB 30.115 30.115 31.754 -1.639 RESID 198 (H): H 8.028 8.028 7.560 0.468 RESID 199 (H): HA 4.110 4.110 3.858 0.252 RESID 199 (H): CA 57.666 57.666 57.155 0.511 RESID 199 (H): CB 32.477 32.477 30.050 2.427 RESID 201 (G): C 173.435 173.435 172.453 0.982 RESID 201 (G): CA 46.908 46.908 45.311 1.597 RESID 202 (M): N 114.795 114.795 115.125 -0.330 RESID 202 (M): HA 5.253 5.253 5.403 -0.150 RESID 202 (M): C 174.086 174.086 174.118 -0.032 RESID 202 (M): CA 53.424 53.424 54.502 -1.078 RESID 202 (M): CB 37.414 37.414 36.634 0.780 RESID 202 (M): H 7.381 7.381 7.548 -0.167 RESID 203 (G): N 108.519 108.519 107.586 0.933 RESID 203 (G): C 169.939 169.939 171.808 -1.869 RESID 203 (G): CA 45.516 45.516 46.271 -0.755 RESID 203 (G): H 8.930 8.930 8.912 0.018 RESID 204 (T): N 109.307 109.307 112.917 -3.610 RESID 204 (T): HA 5.363 5.363 5.167 0.196 RESID 204 (T): C 173.412 173.412 172.841 0.571 RESID 204 (T): CA 59.086 59.086 60.225 -1.139 RESID 204 (T): CB 72.233 72.233 72.266 -0.033 RESID 204 (T): H 8.878 8.878 8.365 0.513 RESID 205 (V): N 119.920 119.920 119.439 0.481 RESID 205 (V): HA 4.198 4.198 4.826 -0.628 RESID 205 (V): C 172.536 172.536 174.066 -1.530 RESID 205 (V): CA 61.308 61.308 61.553 -0.245 RESID 205 (V): CB 34.756 34.756 36.040 -1.284 RESID 205 (V): H 8.039 8.039 8.795 -0.756 RESID 206 (E): N 127.799 127.799 123.302 4.497 RESID 206 (E): HA 4.731 4.731 5.219 -0.488 RESID 206 (E): C 175.324 175.324 175.431 -0.107 RESID 206 (E): CA 54.943 54.943 54.830 0.113 RESID 206 (E): CB 32.595 32.595 33.083 -0.488 RESID 206 (E): H 8.622 8.622 9.095 -0.473 RESID 207 (F): N 125.872 125.872 123.000 2.872 RESID 207 (F): HA 5.411 5.411 5.472 -0.061 RESID 207 (F): C 175.340 175.340 176.908 -1.568 RESID 207 (F): CA 57.473 57.473 56.004 1.469 RESID 207 (F): CB 41.255 41.255 42.506 -1.251 RESID 207 (F): H 9.010 9.010 9.185 -0.175 RESID 208 (T): N 109.186 109.186 112.204 -3.018 RESID 208 (T): HA 4.275 4.275 4.336 -0.061 RESID 208 (T): C 174.237 174.237 174.364 -0.127 RESID 208 (T): CA 63.173 63.173 62.444 0.729 RESID 208 (T): CB 70.987 70.987 69.642 1.345 RESID 208 (T): H 9.736 9.736 8.809 0.927 RESID 209 (N): N 114.673 114.673 119.335 -4.662 RESID 209 (N): HA 4.836 4.836 4.979 -0.143 RESID 209 (N): C 174.245 174.245 175.169 -0.924 RESID 209 (N): CA 52.944 52.944 52.920 0.024 RESID 209 (N): CB 41.333 41.333 41.864 -0.531 RESID 209 (N): H 7.654 7.654 7.972 -0.318 RESID 210 (S): N 113.247 113.247 118.052 -4.805 RESID 210 (S): HA 4.286 4.286 4.400 -0.114 RESID 210 (S): C 176.809 176.809 174.743 2.066 RESID 210 (S): CA 60.490 60.490 60.918 -0.428 RESID 210 (S): CB 63.283 63.283 63.391 -0.108 RESID 210 (S): H 8.607 8.607 8.929 -0.322 RESID 211 (D): N 127.074 127.074 120.307 6.767 RESID 211 (D): HA 4.487 4.487 4.614 -0.127 RESID 211 (D): C 178.971 178.971 177.491 1.480 RESID 211 (D): CA 57.524 57.524 56.911 0.613 RESID 211 (D): CB 40.017 40.017 40.799 -0.782 RESID 211 (D): H 8.430 8.430 8.385 0.045 RESID 212 (D): N 121.159 121.159 121.210 -0.051 RESID 212 (D): HA 4.016 4.016 4.494 -0.478 RESID 212 (D): C 176.930 176.930 178.687 -1.757 RESID 212 (D): CA 57.047 57.047 57.034 0.013 RESID 212 (D): CB 39.207 39.207 40.593 -1.386 RESID 212 (D): H 8.048 8.048 8.344 -0.296 RESID 213 (V): N 118.979 118.979 119.253 -0.274 RESID 213 (V): HA 3.256 3.256 2.745 0.511 RESID 213 (V): C 176.598 176.598 176.469 0.129 RESID 213 (V): CA 66.634 66.634 65.624 1.010 RESID 213 (V): CB 31.517 31.517 31.665 -0.147 RESID 213 (V): H 6.408 6.408 8.068 -1.660 RESID 214 (D): N 117.618 117.618 118.850 -1.232 RESID 214 (D): HA 4.322 4.322 4.326 -0.004 RESID 214 (D): C 179.051 179.051 178.250 0.801 RESID 214 (D): CA 57.621 57.621 57.392 0.228 RESID 214 (D): CB 41.161 41.161 40.917 0.244 RESID 214 (D): H 7.252 7.252 7.700 -0.448 RESID 215 (R): N 118.058 118.058 119.133 -1.075 RESID 215 (R): HA 3.874 3.874 3.914 -0.040 RESID 215 (R): C 178.080 178.080 178.354 -0.274 RESID 215 (R): CA 59.778 59.778 58.871 0.907 RESID 215 (R): CB 30.535 30.535 30.164 0.371 RESID 215 (R): H 8.050 8.050 8.099 -0.049 RESID 216 (A): N 121.746 121.746 122.625 -0.879 RESID 216 (A): HA 4.028 4.028 4.052 -0.024 RESID 216 (A): C 179.582 179.582 179.535 0.047 RESID 216 (A): CA 55.679 55.679 55.272 0.407 RESID 216 (A): CB 19.163 19.163 18.656 0.507 RESID 216 (A): H 8.374 8.374 7.769 0.605 RESID 217 (I): N 118.266 118.266 120.205 -1.939 RESID 217 (I): HA 3.489 3.489 4.017 -0.528 RESID 217 (I): C 178.360 178.360 177.794 0.566 RESID 217 (I): CA 65.847 65.847 64.377 1.470 RESID 217 (I): CB 39.227 39.227 37.529 1.698 RESID 217 (I): H 8.091 8.091 7.681 0.410 RESID 218 (R): N 117.035 117.035 120.264 -3.229 RESID 218 (R): HA 4.056 4.056 3.936 0.120 RESID 218 (R): C 178.981 178.981 177.885 1.096 RESID 218 (R): CA 59.290 59.290 58.814 0.476 RESID 218 (R): CB 30.460 30.460 29.695 0.765 RESID 218 (R): H 8.051 8.051 7.484 0.567 RESID 219 (Q): N 114.358 114.358 114.351 0.007 RESID 219 (Q): HA 4.101 4.101 4.096 0.005 RESID 219 (Q): C 178.066 178.066 176.303 1.763 RESID 219 (Q): CA 57.782 57.782 56.312 1.470 RESID 219 (Q): CB 29.583 29.583 29.167 0.416 RESID 219 (Q): H 8.363 8.363 7.787 0.576 RESID 220 (Y): N 113.777 113.777 115.179 -1.402 RESID 220 (Y): HA 5.085 5.085 4.733 0.352 RESID 220 (Y): C 176.227 176.227 175.279 0.948 RESID 220 (Y): CA 57.580 57.580 56.938 0.642 RESID 220 (Y): CB 39.516 39.516 40.586 -1.070 RESID 220 (Y): H 8.256 8.256 7.584 0.672 RESID 221 (D): N 119.689 119.689 121.268 -1.579 RESID 221 (D): HA 4.682 4.682 4.441 0.241 RESID 221 (D): C 178.120 178.120 177.602 0.518 RESID 221 (D): CA 58.312 58.312 56.201 2.111 RESID 221 (D): CB 41.692 41.692 40.945 0.747 RESID 221 (D): H 8.092 8.092 8.058 0.034 RESID 222 (G): N 118.502 118.502 113.992 4.510 RESID 222 (G): C 173.383 173.383 174.012 -0.629 RESID 222 (G): CA 46.114 46.114 44.763 1.351 RESID 222 (G): H 8.719 8.719 8.418 0.301 RESID 223 (A): N 123.071 123.071 125.073 -2.002 RESID 223 (A): HA 4.477 4.477 4.342 0.135 RESID 223 (A): C 175.418 175.418 176.813 -1.395 RESID 223 (A): CA 51.387 51.387 51.841 -0.454 RESID 223 (A): CB 20.259 20.259 18.963 1.296 RESID 223 (A): H 7.985 7.985 7.791 0.194 RESID 224 (F): N 116.971 116.971 124.329 -7.358 RESID 224 (F): HA 4.992 4.992 4.312 0.680 RESID 224 (F): C 175.993 175.993 176.114 -0.121 RESID 224 (F): CA 58.217 58.217 59.707 -1.490 RESID 224 (F): CB 40.100 40.100 39.515 0.585 RESID 224 (F): H 8.447 8.447 8.389 0.058 RESID 225 (F): N 125.180 125.180 126.684 -1.504 RESID 225 (F): HA 4.493 4.493 4.631 -0.138 RESID 225 (F): C 174.544 174.544 174.634 -0.090 RESID 225 (F): CA 56.139 56.139 57.764 -1.625 RESID 225 (F): CB 40.938 40.938 40.573 0.365 RESID 225 (F): H 9.105 9.105 8.788 0.317 RESID 226 (M): N 126.209 126.209 127.328 -1.119 RESID 226 (M): HA 3.454 3.454 3.980 -0.526 RESID 226 (M): C 174.537 174.537 175.534 -0.997 RESID 226 (M): CA 57.597 57.597 56.541 1.056 RESID 226 (M): CB 29.459 29.459 30.521 -1.062 RESID 226 (M): H 9.028 9.028 8.946 0.082 RESID 227 (D): N 109.577 109.577 112.150 -2.573 RESID 227 (D): HA 4.153 4.153 4.323 -0.170 RESID 227 (D): C 174.977 174.977 175.899 -0.922 RESID 227 (D): CA 55.721 55.721 56.080 -0.358 RESID 227 (D): CB 39.977 39.977 39.728 0.249 RESID 227 (D): H 8.292 8.292 8.970 -0.678 RESID 228 (R): N 118.066 118.066 118.963 -0.897 RESID 228 (R): HA 4.593 4.593 4.695 -0.102 RESID 228 (R): C 173.905 173.905 174.789 -0.884 RESID 228 (R): CA 54.376 54.376 54.578 -0.202 RESID 228 (R): CB 33.387 33.387 33.623 -0.235 RESID 228 (R): H 7.610 7.610 7.562 0.048 RESID 229 (K): N 122.075 122.075 123.316 -1.241 RESID 229 (K): HA 4.249 4.249 3.765 0.484 RESID 229 (K): C 177.043 177.043 176.511 0.532 RESID 229 (K): CA 55.677 55.677 56.145 -0.468 RESID 229 (K): CB 32.146 32.146 31.590 0.556 RESID 229 (K): H 8.348 8.348 8.269 0.079 RESID 230 (I): N 123.183 123.183 121.256 1.927 RESID 230 (I): HA 4.786 4.786 4.169 0.617 RESID 230 (I): CA 61.410 61.410 61.293 0.117 RESID 230 (I): CB 40.539 40.539 38.297 2.242 RESID 230 (I): H 8.741 8.741 8.224 0.517 RESID 231 (F): N 118.603 118.603 125.336 -6.733 RESID 231 (F): HA 5.678 5.678 5.625 0.053 RESID 231 (F): CA 54.470 54.470 56.341 -1.871 RESID 231 (F): CB 42.065 42.065 42.148 -0.083 RESID 231 (F): H 7.569 7.569 8.665 -1.096 RESID 232 (V): N 123.454 123.454 122.373 1.081 RESID 232 (V): HA 5.054 5.054 4.472 0.582 RESID 232 (V): C 174.146 174.146 174.152 -0.006 RESID 232 (V): CA 61.131 61.131 61.137 -0.006 RESID 232 (V): CB 35.551 35.551 35.376 0.175 RESID 232 (V): H 9.221 9.221 9.819 -0.598 RESID 233 (R): N 122.519 122.519 128.251 -5.732 RESID 233 (R): HA 4.889 4.889 4.762 0.127 RESID 233 (R): C 174.750 174.750 175.189 -0.439 RESID 233 (R): CA 53.555 53.555 53.883 -0.328 RESID 233 (R): CB 34.467 34.467 32.138 2.329 RESID 233 (R): H 9.087 9.087 8.792 0.295 RESID 234 (Q): N 120.888 120.888 120.536 0.352 RESID 234 (Q): HA 4.275 4.275 4.277 -0.002 RESID 234 (Q): C 175.617 175.617 175.574 0.043 RESID 234 (Q): CA 57.371 57.371 55.881 1.490 RESID 234 (Q): CB 29.362 29.362 29.552 -0.190 RESID 234 (Q): H 8.928 8.928 8.404 0.524 RESID 235 (D): N 124.925 124.925 119.856 5.069 RESID 235 (D): HA 4.835 4.835 4.943 -0.108 RESID 235 (D): CA 53.813 53.813 53.522 0.291 RESID 235 (D): CB 41.617 41.617 44.081 -2.464 RESID 235 (D): H 8.277 8.277 8.568 -0.291 N HA C CA CB H RESID 144 (A): 1.986 -0.771 1.849 1.639 -1.145 -0.042 RESID 145 (R): -0.909 -0.421 1.144 -0.151 -0.603 -0.706 RESID 146 (E): 1.162 -0.104 1.141 0.402 -1.318 0.061 RESID 147 (L): 1.075 0.198 1.518 -0.215 1.128 -0.212 RESID 148 (D): 1.505 -0.035 0.698 -0.049 -0.109 0.330 RESID 149 (S): 0.197 -0.212 1.756 0.651 -0.659 0.060 RESID 150 (T): -2.845 -0.419 2.025 0.390 -0.231 -0.222 RESID 151 (Y): 0.219 -0.677 1.777 0.653 -1.964 -0.735 RESID 152 (E): -1.835 -0.327 1.400 0.631 -1.012 -0.086 RESID 153 (E): 1.936 0.281 0.816 -0.281 1.139 -0.336 RESID 154 (K): 5.259 0.320 1.918 -0.671 0.274 0.146 RESID 155 (V): 1.322 -0.189 1.318 0.494 -0.524 0.370 RESID 156 (N): -0.417 -0.117 0.384 -0.813 -1.235 -0.041 RESID 157 (R): -2.865 -0.211 0.604 -0.517 0.690 -0.399 RESID 158 (N): 2.880 -0.327 ----- -0.465 -3.242 0.895 RESID 159 (Y): -7.082 ----- ----- 0.257 ----- -1.362 RESID 162 (S): ----- 0.486 1.304 0.098 0.867 ----- RESID 163 (I): -3.672 -0.106 0.350 -0.422 -0.754 0.344 RESID 164 (F): 0.753 -0.200 -1.775 -0.823 -0.020 1.080 RESID 165 (V): 5.709 0.344 ----- -2.179 1.598 -0.541 RESID 167 (N): ----- -0.811 1.818 0.511 -3.145 ----- RESID 168 (L): -8.936 -0.441 ----- -2.534 -1.126 -0.608 RESID 169 (T): ----- -0.052 ----- -0.733 -1.090 ----- RESID 170 (Y): -1.035 ----- ----- 1.015 ----- -0.307 RESID 171 (D): -2.820 -0.191 0.331 -0.551 -2.099 -0.388 RESID 172 (S): 1.168 -0.379 1.425 0.792 0.343 -0.317 RESID 173 (T): 4.274 0.254 ----- 0.188 -0.707 1.102 RESID 174 (P): ----- -0.245 1.032 0.562 -0.228 ----- RESID 175 (E): 0.490 -0.115 -0.148 1.287 -0.474 -0.131 RESID 176 (D): 0.261 0.030 0.731 0.428 0.772 -0.125 RESID 177 (L): -1.179 -0.083 -0.326 0.288 0.534 -0.241 RESID 178 (T): 0.342 -0.382 0.481 -0.197 -0.388 0.424 RESID 179 (E): 1.642 -0.111 0.825 1.137 0.254 0.421 RESID 180 (F): -1.414 0.062 1.563 0.333 0.395 0.360 RESID 181 (F): -5.264 -0.152 -0.364 1.476 -0.657 -0.241 RESID 182 (S): 2.513 1.001 -1.423 0.795 0.636 0.015 RESID 183 (Q): -3.191 -0.077 0.520 -0.205 1.341 -0.394 RESID 184 (I): 1.983 -0.154 -1.161 -0.725 -0.934 -0.129 RESID 185 (G): -2.036 ----- -2.307 -0.753 ----- -0.117 RESID 186 (K): -4.292 -0.196 2.487 1.616 -2.134 0.283 RESID 187 (V): 0.503 0.327 0.156 -1.239 1.628 0.309 RESID 188 (V): 3.437 -0.567 0.486 1.557 -0.030 0.374 RESID 189 (R): -3.926 -0.050 -1.656 -0.632 -1.751 -0.292 RESID 190 (A): -1.476 -0.183 -0.507 0.464 0.800 -0.230 RESID 191 (D): -1.535 0.167 0.036 -0.553 1.275 0.131 RESID 192 (I): -2.847 -0.406 0.796 -1.880 -3.580 0.125 RESID 193 (I): 0.247 -0.169 ----- 0.035 -0.472 -0.845 RESID 194 (T): -3.041 0.382 ----- -1.800 1.434 -0.367 RESID 196 (R): ----- -0.348 ----- -0.375 0.163 ----- RESID 197 (G): -2.027 ----- ----- 0.336 ----- 0.693 RESID 198 (H): 0.823 1.099 ----- -1.125 -1.639 0.468 RESID 199 (H): ----- 0.252 ----- 0.511 2.427 ----- RESID 201 (G): ----- ----- 0.982 1.597 ----- ----- RESID 202 (M): -0.330 -0.150 -0.032 -1.078 0.780 -0.167 RESID 203 (G): 0.933 ----- -1.869 -0.755 ----- 0.018 RESID 204 (T): -3.610 0.196 0.571 -1.139 -0.033 0.513 RESID 205 (V): 0.481 -0.628 -1.530 -0.245 -1.284 -0.756 RESID 206 (E): 4.497 -0.488 -0.107 0.113 -0.488 -0.473 RESID 207 (F): 2.872 -0.061 -1.568 1.469 -1.251 -0.175 RESID 208 (T): -3.018 -0.061 -0.127 0.729 1.345 0.927 RESID 209 (N): -4.662 -0.143 -0.924 0.024 -0.531 -0.318 RESID 210 (S): -4.805 -0.114 2.066 -0.428 -0.108 -0.322 RESID 211 (D): 6.767 -0.127 1.480 0.613 -0.782 0.045 RESID 212 (D): -0.051 -0.478 -1.757 0.013 -1.386 -0.296 RESID 213 (V): -0.274 0.511 0.129 1.010 -0.147 -1.660 RESID 214 (D): -1.232 -0.004 0.801 0.228 0.244 -0.448 RESID 215 (R): -1.075 -0.040 -0.274 0.907 0.371 -0.049 RESID 216 (A): -0.879 -0.024 0.047 0.407 0.507 0.605 RESID 217 (I): -1.939 -0.528 0.566 1.470 1.698 0.410 RESID 218 (R): -3.229 0.120 1.096 0.476 0.765 0.567 RESID 219 (Q): 0.007 0.005 1.763 1.470 0.416 0.576 RESID 220 (Y): -1.402 0.352 0.948 0.642 -1.070 0.672 RESID 221 (D): -1.579 0.241 0.518 2.111 0.747 0.034 RESID 222 (G): 4.510 ----- -0.629 1.351 ----- 0.301 RESID 223 (A): -2.002 0.135 -1.395 -0.454 1.296 0.194 RESID 224 (F): -7.358 0.680 -0.121 -1.490 0.585 0.058 RESID 225 (F): -1.504 -0.138 -0.090 -1.625 0.365 0.317 RESID 226 (M): -1.119 -0.526 -0.997 1.056 -1.062 0.082 RESID 227 (D): -2.573 -0.170 -0.922 -0.358 0.249 -0.678 RESID 228 (R): -0.897 -0.102 -0.884 -0.202 -0.235 0.048 RESID 229 (K): -1.241 0.484 0.532 -0.468 0.556 0.079 RESID 230 (I): 1.927 0.617 ----- 0.117 2.242 0.517 RESID 231 (F): -6.733 0.053 ----- -1.871 -0.083 -1.096 RESID 232 (V): 1.081 0.582 -0.006 -0.006 0.175 -0.598 RESID 233 (R): -5.732 0.127 -0.439 -0.328 2.329 0.295 RESID 234 (Q): 0.352 -0.002 0.043 1.490 -0.190 0.524 RESID 235 (D): 5.069 -0.108 ----- 0.291 -2.464 -0.291 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 80 Average Difference: 0.646 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 90 Average Difference: 0.046 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 72 Average Difference: -0.296 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 88 Average Difference: -0.067 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 81 Average Difference: 0.160 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 80 Average Difference: 0.025 +/- 0.510 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.630 -0.129 RESID 143 (S): C 174.327 174.327 172.720 1.607 RESID 143 (S): CA 58.230 58.230 58.761 -0.531 RESID 143 (S): CB 64.076 64.076 64.151 -0.075 RESID 144 (A): N 126.127 126.127 124.489 1.638 RESID 144 (A): HA 4.328 4.328 4.573 -0.245 RESID 144 (A): C 177.793 177.793 175.908 1.885 RESID 144 (A): CA 52.733 52.733 51.979 0.754 RESID 144 (A): CB 19.039 19.039 20.113 -1.074 RESID 144 (A): H 8.521 8.521 8.412 0.109 RESID 145 (R): N 120.010 120.010 120.508 -0.498 RESID 145 (R): HA 4.279 4.279 4.570 -0.291 RESID 145 (R): C 176.435 176.435 175.321 1.114 RESID 145 (R): CA 56.209 56.209 56.964 -0.755 RESID 145 (R): CB 30.643 30.643 30.811 -0.168 RESID 145 (R): H 8.298 8.298 9.005 -0.707 RESID 146 (E): N 121.796 121.796 124.606 -2.810 RESID 146 (E): HA 4.240 4.240 4.746 -0.506 RESID 146 (E): C 176.617 176.617 174.799 1.818 RESID 146 (E): CA 56.707 56.707 55.411 1.296 RESID 146 (E): CB 30.008 30.008 31.436 -1.428 RESID 146 (E): H 8.399 8.399 8.615 -0.216 RESID 147 (L): N 122.268 122.268 119.564 2.704 RESID 147 (L): HA 4.316 4.316 5.038 -0.722 RESID 147 (L): C 177.156 177.156 174.920 2.236 RESID 147 (L): CA 55.213 55.213 54.152 1.061 RESID 147 (L): CB 42.229 42.229 43.984 -1.755 RESID 147 (L): H 8.219 8.219 8.672 -0.453 RESID 148 (D): N 120.880 120.880 119.987 0.893 RESID 148 (D): HA 4.631 4.631 5.291 -0.660 RESID 148 (D): C 176.572 176.572 174.489 2.083 RESID 148 (D): CA 54.369 54.369 53.863 0.506 RESID 148 (D): CB 41.162 41.162 43.666 -2.504 RESID 148 (D): H 8.262 8.262 9.124 -0.862 RESID 149 (S): N 116.535 116.535 115.722 0.813 RESID 149 (S): HA 4.478 4.478 5.081 -0.603 RESID 149 (S): C 174.960 174.960 172.541 2.419 RESID 149 (S): CA 58.794 58.794 57.924 0.870 RESID 149 (S): CB 63.605 63.605 64.573 -0.968 RESID 149 (S): H 8.301 8.301 8.383 -0.082 RESID 150 (T): N 115.401 115.401 117.052 -1.651 RESID 150 (T): HA 4.288 4.288 4.746 -0.458 RESID 150 (T): C 174.560 174.560 172.551 2.009 RESID 150 (T): CA 62.479 62.479 62.111 0.368 RESID 150 (T): CB 69.582 69.582 69.988 -0.406 RESID 150 (T): H 8.226 8.226 8.483 -0.257 RESID 151 (Y): N 122.283 122.283 122.500 -0.217 RESID 151 (Y): HA 4.495 4.495 5.197 -0.702 RESID 151 (Y): C 175.600 175.600 173.629 1.971 RESID 151 (Y): CA 58.422 58.422 57.754 0.668 RESID 151 (Y): CB 38.691 38.691 40.394 -1.703 RESID 151 (Y): H 8.087 8.087 8.628 -0.541 RESID 152 (E): N 122.693 122.693 123.429 -0.736 RESID 152 (E): HA 4.195 4.195 4.154 0.041 RESID 152 (E): C 175.991 175.991 173.735 2.256 RESID 152 (E): CA 56.443 56.443 55.419 1.024 RESID 152 (E): CB 30.559 30.559 32.781 -2.222 RESID 152 (E): H 8.140 8.140 8.260 -0.120 RESID 153 (E): N 122.225 122.225 121.834 0.391 RESID 153 (E): HA 4.184 4.184 4.407 -0.223 RESID 153 (E): C 176.501 176.501 174.351 2.150 RESID 153 (E): CA 56.672 56.672 56.112 0.560 RESID 153 (E): CB 30.187 30.187 31.081 -0.893 RESID 153 (E): H 8.280 8.280 8.311 -0.031 RESID 154 (K): N 122.537 122.537 123.788 -1.251 RESID 154 (K): HA 4.298 4.298 4.761 -0.463 RESID 154 (K): C 176.541 176.541 175.338 1.203 RESID 154 (K): CA 56.317 56.317 55.456 0.861 RESID 154 (K): CB 32.681 32.681 34.083 -1.402 RESID 154 (K): H 8.311 8.311 8.191 0.120 RESID 155 (V): N 120.637 120.637 118.225 2.412 RESID 155 (V): HA 4.062 4.062 4.487 -0.425 RESID 155 (V): C 175.756 175.756 174.343 1.413 RESID 155 (V): CA 62.132 62.132 61.709 0.423 RESID 155 (V): CB 32.845 32.845 33.451 -0.606 RESID 155 (V): H 8.032 8.032 8.234 -0.202 RESID 156 (N): N 122.651 122.651 121.911 0.740 RESID 156 (N): HA 4.679 4.679 4.897 -0.218 RESID 156 (N): C 174.685 174.685 173.855 0.830 RESID 156 (N): CA 53.049 53.049 52.879 0.170 RESID 156 (N): CB 38.609 38.609 40.385 -1.776 RESID 156 (N): H 8.477 8.477 8.574 -0.097 RESID 157 (R): N 121.783 121.783 121.996 -0.213 RESID 157 (R): HA 4.212 4.212 4.684 -0.472 RESID 157 (R): C 174.940 174.940 174.683 0.257 RESID 157 (R): CA 55.596 55.596 55.935 -0.339 RESID 157 (R): CB 31.312 31.312 30.903 0.409 RESID 157 (R): H 8.023 8.023 8.524 -0.501 RESID 158 (N): N 120.594 120.594 121.894 -1.300 RESID 158 (N): HA 4.675 4.675 4.771 -0.096 RESID 158 (N): CA 52.438 52.438 53.440 -1.002 RESID 158 (N): CB 38.000 38.000 40.391 -2.391 RESID 158 (N): H 8.405 8.405 8.465 -0.060 RESID 159 (Y): N 113.919 113.919 124.111 -10.192 RESID 159 (Y): CA 57.472 57.472 57.795 -0.324 RESID 159 (Y): H 7.781 7.781 8.704 -0.923 RESID 162 (S): HA 5.914 5.914 5.479 0.435 RESID 162 (S): C 173.659 173.659 172.589 1.070 RESID 162 (S): CA 57.360 57.360 56.851 0.509 RESID 162 (S): CB 65.974 65.974 66.605 -0.631 RESID 163 (I): N 113.537 113.537 114.183 -0.646 RESID 163 (I): HA 5.049 5.049 4.790 0.259 RESID 163 (I): C 173.998 173.998 173.258 0.740 RESID 163 (I): CA 59.035 59.035 60.352 -1.317 RESID 163 (I): CB 40.642 40.642 41.842 -1.200 RESID 163 (I): H 8.975 8.975 8.689 0.286 RESID 164 (F): N 123.425 123.425 121.546 1.879 RESID 164 (F): HA 4.933 4.933 5.247 -0.314 RESID 164 (F): C 173.607 173.607 174.874 -1.267 RESID 164 (F): CA 56.523 56.523 56.448 0.075 RESID 164 (F): CB 42.209 42.209 41.695 0.514 RESID 164 (F): H 9.243 9.243 8.172 1.071 RESID 165 (V): N 125.968 125.968 122.658 3.310 RESID 165 (V): HA 5.045 5.045 4.558 0.487 RESID 165 (V): CA 59.252 59.252 61.127 -1.875 RESID 165 (V): CB 34.104 34.104 32.583 1.521 RESID 165 (V): H 8.579 8.579 8.936 -0.357 RESID 167 (N): HA 4.417 4.417 4.715 -0.298 RESID 167 (N): C 175.016 175.016 176.293 -1.277 RESID 167 (N): CA 53.515 53.515 54.202 -0.687 RESID 167 (N): CB 37.868 37.868 39.795 -1.927 RESID 168 (L): N 113.899 113.899 113.267 0.632 RESID 168 (L): HA 4.268 4.268 4.022 0.246 RESID 168 (L): CA 52.958 52.958 56.241 -3.283 RESID 168 (L): CB 43.094 43.094 40.257 2.837 RESID 168 (L): H 7.656 7.656 8.073 -0.417 RESID 169 (T): HA 3.961 3.961 4.004 -0.043 RESID 169 (T): CA 60.918 60.918 62.985 -2.067 RESID 169 (T): CB 69.187 69.187 69.147 0.040 RESID 170 (Y): N 120.291 120.291 120.657 -0.366 RESID 170 (Y): CA 57.571 57.571 58.738 -1.167 RESID 170 (Y): H 8.350 8.350 8.453 -0.103 RESID 171 (D): N 114.303 114.303 119.268 -4.965 RESID 171 (D): HA 4.665 4.665 4.528 0.137 RESID 171 (D): C 176.165 176.165 176.000 0.165 RESID 171 (D): CA 53.828 53.828 54.701 -0.873 RESID 171 (D): CB 40.825 40.825 40.536 0.289 RESID 171 (D): H 7.581 7.581 7.929 -0.348 RESID 172 (S): N 116.157 116.157 115.356 0.801 RESID 172 (S): HA 4.380 4.380 4.296 0.084 RESID 172 (S): C 175.420 175.420 173.973 1.447 RESID 172 (S): CA 58.924 58.924 59.986 -1.062 RESID 172 (S): CB 64.675 64.675 64.244 0.431 RESID 172 (S): H 7.221 7.221 7.551 -0.330 RESID 173 (T): N 113.964 113.964 114.984 -1.020 RESID 173 (T): HA 5.038 5.038 4.818 0.220 RESID 173 (T): CA 59.237 59.237 58.745 0.492 RESID 173 (T): CB 70.154 70.154 69.751 0.403 RESID 173 (T): H 9.254 9.254 8.316 0.938 RESID 174 (P): HA 3.965 3.965 4.525 -0.560 RESID 174 (P): C 178.990 178.990 178.783 0.207 RESID 174 (P): CA 65.827 65.827 65.041 0.786 RESID 174 (P): CB 31.547 31.547 32.104 -0.557 RESID 175 (E): N 119.405 119.405 118.842 0.563 RESID 175 (E): HA 4.016 4.016 4.097 -0.081 RESID 175 (E): C 178.932 178.932 178.383 0.549 RESID 175 (E): CA 60.933 60.933 60.046 0.887 RESID 175 (E): CB 28.356 28.356 29.105 -0.749 RESID 175 (E): H 8.692 8.692 8.819 -0.127 RESID 176 (D): N 120.845 120.845 120.740 0.105 RESID 176 (D): HA 4.492 4.492 4.542 -0.050 RESID 176 (D): C 179.823 179.823 178.647 1.176 RESID 176 (D): CA 57.793 57.793 57.054 0.739 RESID 176 (D): CB 41.541 41.541 40.933 0.608 RESID 176 (D): H 7.939 7.939 7.703 0.236 RESID 177 (L): N 118.240 118.240 119.958 -1.718 RESID 177 (L): HA 4.059 4.059 4.008 0.051 RESID 177 (L): C 178.793 178.793 179.034 -0.241 RESID 177 (L): CA 57.995 57.995 58.090 -0.095 RESID 177 (L): CB 42.415 42.415 41.918 0.497 RESID 177 (L): H 7.603 7.603 8.216 -0.613 RESID 178 (T): N 116.861 116.861 116.278 0.583 RESID 178 (T): HA 3.686 3.686 4.000 -0.314 RESID 178 (T): C 176.966 176.966 176.211 0.755 RESID 178 (T): CA 67.701 67.701 67.776 -0.075 RESID 178 (T): CB 68.226 68.226 68.260 -0.034 RESID 178 (T): H 8.617 8.617 8.122 0.495 RESID 179 (E): N 123.029 123.029 122.025 1.004 RESID 179 (E): HA 4.015 4.015 4.056 -0.041 RESID 179 (E): C 178.447 178.447 178.832 -0.385 RESID 179 (E): CA 59.742 59.742 59.289 0.453 RESID 179 (E): CB 29.412 29.412 29.699 -0.287 RESID 179 (E): H 8.356 8.356 7.907 0.449 RESID 180 (F): N 118.665 118.665 120.448 -1.783 RESID 180 (F): HA 4.255 4.255 4.075 0.180 RESID 180 (F): C 178.367 178.367 177.325 1.042 RESID 180 (F): CA 61.118 61.118 61.225 -0.107 RESID 180 (F): CB 40.514 40.514 39.123 1.391 RESID 180 (F): H 7.705 7.705 8.043 -0.338 RESID 181 (F): N 113.185 113.185 117.975 -4.790 RESID 181 (F): HA 4.092 4.092 4.044 0.048 RESID 181 (F): C 177.234 177.234 177.896 -0.662 RESID 181 (F): CA 62.747 62.747 61.198 1.549 RESID 181 (F): CB 38.034 38.034 38.934 -0.900 RESID 181 (F): H 8.564 8.564 8.719 -0.155 RESID 182 (S): N 117.147 117.147 114.041 3.106 RESID 182 (S): HA 5.255 5.255 4.247 1.008 RESID 182 (S): C 174.694 174.694 176.788 -2.094 RESID 182 (S): CA 61.462 61.462 60.714 0.748 RESID 182 (S): CB 63.172 63.172 62.401 0.771 RESID 182 (S): H 8.077 8.077 8.725 -0.648 RESID 183 (Q): N 117.568 117.568 122.150 -4.582 RESID 183 (Q): HA 4.062 4.062 4.154 -0.092 RESID 183 (Q): C 177.453 177.453 177.338 0.115 RESID 183 (Q): CA 58.019 58.019 58.482 -0.463 RESID 183 (Q): CB 29.984 29.984 28.589 1.395 RESID 183 (Q): H 7.163 7.163 7.746 -0.583 RESID 184 (I): N 117.195 117.195 116.824 0.371 RESID 184 (I): HA 4.021 4.021 4.235 -0.214 RESID 184 (I): C 175.303 175.303 176.505 -1.202 RESID 184 (I): CA 60.093 60.093 61.557 -1.464 RESID 184 (I): CB 37.043 37.043 38.438 -1.395 RESID 184 (I): H 7.761 7.761 7.761 0.000 RESID 185 (G): N 105.572 105.572 109.241 -3.669 RESID 185 (G): C 170.411 170.411 173.565 -3.154 RESID 185 (G): CA 44.473 44.473 44.661 -0.188 RESID 185 (G): H 7.329 7.329 7.742 -0.413 RESID 186 (K): N 117.731 117.731 122.085 -4.354 RESID 186 (K): HA 4.191 4.191 3.833 0.358 RESID 186 (K): C 176.635 176.635 175.098 1.537 RESID 186 (K): CA 57.459 57.459 56.465 0.994 RESID 186 (K): CB 32.474 32.474 31.826 0.648 RESID 186 (K): H 8.296 8.296 7.977 0.319 RESID 187 (V): N 127.649 127.649 124.091 3.558 RESID 187 (V): HA 4.080 4.080 3.576 0.504 RESID 187 (V): C 176.724 176.724 176.627 0.097 RESID 187 (V): CA 61.686 61.686 63.000 -1.314 RESID 187 (V): CB 33.542 33.542 31.926 1.616 RESID 187 (V): H 8.725 8.725 8.342 0.383 RESID 188 (V): N 128.482 128.482 129.170 -0.688 RESID 188 (V): HA 3.724 3.724 4.042 -0.318 RESID 188 (V): C 176.170 176.170 175.257 0.913 RESID 188 (V): CA 64.359 64.359 63.639 0.720 RESID 188 (V): CB 32.817 32.817 32.665 0.152 RESID 188 (V): H 9.224 9.224 8.749 0.475 RESID 189 (R): N 114.691 114.691 117.328 -2.637 RESID 189 (R): HA 4.453 4.453 4.354 0.099 RESID 189 (R): C 172.118 172.118 173.400 -1.282 RESID 189 (R): CA 55.276 55.276 56.136 -0.860 RESID 189 (R): CB 32.400 32.400 33.244 -0.844 RESID 189 (R): H 7.221 7.221 7.397 -0.176 RESID 190 (A): N 123.740 123.740 126.055 -2.315 RESID 190 (A): HA 5.090 5.090 5.140 -0.050 RESID 190 (A): C 174.812 174.812 175.951 -1.139 RESID 190 (A): CA 50.800 50.800 50.326 0.474 RESID 190 (A): CB 23.453 23.453 21.912 1.541 RESID 190 (A): H 8.126 8.126 8.546 -0.420 RESID 191 (D): N 117.983 117.983 123.355 -5.372 RESID 191 (D): HA 4.951 4.951 4.973 -0.022 RESID 191 (D): C 174.117 174.117 174.723 -0.606 RESID 191 (D): CA 53.379 53.379 54.312 -0.933 RESID 191 (D): CB 45.467 45.467 42.773 2.694 RESID 191 (D): H 8.810 8.810 8.742 0.068 RESID 192 (I): N 119.482 119.482 123.076 -3.594 RESID 192 (I): HA 4.363 4.363 4.217 0.146 RESID 192 (I): C 176.289 176.289 176.639 -0.350 RESID 192 (I): CA 57.758 57.758 60.689 -2.931 RESID 192 (I): CB 37.752 37.752 39.249 -1.497 RESID 192 (I): H 8.420 8.420 8.518 -0.098 RESID 193 (I): N 128.031 128.031 122.354 5.677 RESID 193 (I): HA 4.103 4.103 4.211 -0.108 RESID 193 (I): CA 61.236 61.236 62.179 -0.943 RESID 193 (I): CB 37.317 37.317 38.218 -0.901 RESID 193 (I): H 8.395 8.395 7.793 0.602 RESID 194 (T): N 117.495 117.495 121.698 -4.203 RESID 194 (T): HA 5.051 5.051 4.543 0.508 RESID 194 (T): CA 59.175 59.175 61.558 -2.383 RESID 194 (T): CB 71.949 71.949 70.751 1.198 RESID 194 (T): H 8.088 8.088 7.999 0.089 RESID 196 (R): HA 3.921 3.921 4.401 -0.480 RESID 196 (R): CA 56.997 56.997 55.938 1.059 RESID 196 (R): CB 30.689 30.689 30.730 -0.041 RESID 197 (G): N 103.986 103.986 106.753 -2.767 RESID 197 (G): CA 45.040 45.040 44.258 0.782 RESID 197 (G): H 8.647 8.647 7.751 0.896 RESID 198 (H): N 118.778 118.778 117.841 0.937 RESID 198 (H): HA 4.805 4.805 4.893 -0.088 RESID 198 (H): CA 54.562 54.562 55.733 -1.171 RESID 198 (H): CB 30.115 30.115 31.547 -1.432 RESID 198 (H): H 8.028 8.028 8.372 -0.344 RESID 199 (H): HA 4.110 4.110 4.824 -0.714 RESID 199 (H): CA 57.666 57.666 56.448 1.218 RESID 199 (H): CB 32.477 32.477 31.453 1.024 RESID 201 (G): C 173.435 173.435 174.269 -0.834 RESID 201 (G): CA 46.908 46.908 45.232 1.676 RESID 202 (M): N 114.795 114.795 118.024 -3.229 RESID 202 (M): HA 5.253 5.253 4.815 0.438 RESID 202 (M): C 174.086 174.086 175.087 -1.001 RESID 202 (M): CA 53.424 53.424 56.209 -2.785 RESID 202 (M): CB 37.414 37.414 33.184 4.230 RESID 202 (M): H 7.381 7.381 7.572 -0.191 RESID 203 (G): N 108.519 108.519 107.008 1.511 RESID 203 (G): C 169.939 169.939 172.209 -2.270 RESID 203 (G): CA 45.516 45.516 45.529 -0.013 RESID 203 (G): H 8.930 8.930 8.229 0.701 RESID 204 (T): N 109.307 109.307 111.797 -2.490 RESID 204 (T): HA 5.363 5.363 5.215 0.148 RESID 204 (T): C 173.412 173.412 173.117 0.295 RESID 204 (T): CA 59.086 59.086 60.149 -1.063 RESID 204 (T): CB 72.233 72.233 72.253 -0.020 RESID 204 (T): H 8.878 8.878 8.292 0.586 RESID 205 (V): N 119.920 119.920 119.326 0.594 RESID 205 (V): HA 4.198 4.198 4.865 -0.667 RESID 205 (V): C 172.536 172.536 174.207 -1.671 RESID 205 (V): CA 61.308 61.308 61.250 0.058 RESID 205 (V): CB 34.756 34.756 35.695 -0.939 RESID 205 (V): H 8.039 8.039 8.609 -0.570 RESID 206 (E): N 127.799 127.799 122.750 5.049 RESID 206 (E): HA 4.731 4.731 5.229 -0.498 RESID 206 (E): C 175.324 175.324 175.537 -0.213 RESID 206 (E): CA 54.943 54.943 54.612 0.331 RESID 206 (E): CB 32.595 32.595 33.133 -0.537 RESID 206 (E): H 8.622 8.622 8.954 -0.332 RESID 207 (F): N 125.872 125.872 121.340 4.532 RESID 207 (F): HA 5.411 5.411 5.359 0.052 RESID 207 (F): C 175.340 175.340 176.747 -1.407 RESID 207 (F): CA 57.473 57.473 56.322 1.151 RESID 207 (F): CB 41.255 41.255 42.629 -1.374 RESID 207 (F): H 9.010 9.010 9.283 -0.273 RESID 208 (T): N 109.186 109.186 114.146 -4.960 RESID 208 (T): HA 4.275 4.275 4.304 -0.029 RESID 208 (T): C 174.237 174.237 175.052 -0.815 RESID 208 (T): CA 63.173 63.173 63.101 0.072 RESID 208 (T): CB 70.987 70.987 69.575 1.412 RESID 208 (T): H 9.736 9.736 8.785 0.951 RESID 209 (N): N 114.673 114.673 118.877 -4.204 RESID 209 (N): HA 4.836 4.836 4.889 -0.053 RESID 209 (N): C 174.245 174.245 174.908 -0.663 RESID 209 (N): CA 52.944 52.944 53.712 -0.768 RESID 209 (N): CB 41.333 41.333 40.124 1.209 RESID 209 (N): H 7.654 7.654 8.315 -0.661 RESID 210 (S): N 113.247 113.247 114.054 -0.807 RESID 210 (S): HA 4.286 4.286 4.396 -0.110 RESID 210 (S): C 176.809 176.809 175.289 1.520 RESID 210 (S): CA 60.490 60.490 59.085 1.405 RESID 210 (S): CB 63.283 63.283 63.820 -0.537 RESID 210 (S): H 8.607 8.607 8.691 -0.084 RESID 211 (D): N 127.074 127.074 122.606 4.468 RESID 211 (D): HA 4.487 4.487 4.378 0.109 RESID 211 (D): C 178.971 178.971 176.400 2.571 RESID 211 (D): CA 57.524 57.524 56.566 0.958 RESID 211 (D): CB 40.017 40.017 39.915 0.102 RESID 211 (D): H 8.430 8.430 8.652 -0.222 RESID 212 (D): N 121.159 121.159 119.234 1.925 RESID 212 (D): HA 4.016 4.016 4.444 -0.428 RESID 212 (D): C 176.930 176.930 178.126 -1.196 RESID 212 (D): CA 57.047 57.047 56.303 0.744 RESID 212 (D): CB 39.207 39.207 40.376 -1.169 RESID 212 (D): H 8.048 8.048 8.474 -0.426 RESID 213 (V): N 118.979 118.979 118.271 0.708 RESID 213 (V): HA 3.256 3.256 3.116 0.140 RESID 213 (V): C 176.598 176.598 176.944 -0.346 RESID 213 (V): CA 66.634 66.634 65.791 0.843 RESID 213 (V): CB 31.517 31.517 31.005 0.512 RESID 213 (V): H 6.408 6.408 7.862 -1.454 RESID 214 (D): N 117.618 117.618 119.786 -2.168 RESID 214 (D): HA 4.322 4.322 4.437 -0.115 RESID 214 (D): C 179.051 179.051 178.365 0.686 RESID 214 (D): CA 57.621 57.621 57.568 0.053 RESID 214 (D): CB 41.161 41.161 40.416 0.745 RESID 214 (D): H 7.252 7.252 7.612 -0.360 RESID 215 (R): N 118.058 118.058 119.176 -1.118 RESID 215 (R): HA 3.874 3.874 4.042 -0.168 RESID 215 (R): C 178.080 178.080 177.309 0.771 RESID 215 (R): CA 59.778 59.778 58.398 1.380 RESID 215 (R): CB 30.535 30.535 29.761 0.774 RESID 215 (R): H 8.050 8.050 7.334 0.716 RESID 216 (A): N 121.746 121.746 121.500 0.246 RESID 216 (A): HA 4.028 4.028 3.874 0.154 RESID 216 (A): C 179.582 179.582 179.071 0.511 RESID 216 (A): CA 55.679 55.679 54.690 0.989 RESID 216 (A): CB 19.163 19.163 19.245 -0.082 RESID 216 (A): H 8.374 8.374 7.615 0.759 RESID 217 (I): N 118.266 118.266 119.300 -1.034 RESID 217 (I): HA 3.489 3.489 3.908 -0.418 RESID 217 (I): C 178.360 178.360 177.779 0.581 RESID 217 (I): CA 65.847 65.847 65.140 0.707 RESID 217 (I): CB 39.227 39.227 37.935 1.292 RESID 217 (I): H 8.091 8.091 7.436 0.655 RESID 218 (R): N 117.035 117.035 118.626 -1.591 RESID 218 (R): HA 4.056 4.056 4.152 -0.096 RESID 218 (R): C 178.981 178.981 177.542 1.439 RESID 218 (R): CA 59.290 59.290 58.118 1.171 RESID 218 (R): CB 30.460 30.460 29.690 0.770 RESID 218 (R): H 8.051 8.051 8.200 -0.149 RESID 219 (Q): N 114.358 114.358 115.341 -0.983 RESID 219 (Q): HA 4.101 4.101 4.242 -0.141 RESID 219 (Q): C 178.066 178.066 175.328 2.738 RESID 219 (Q): CA 57.782 57.782 55.896 1.886 RESID 219 (Q): CB 29.583 29.583 30.351 -0.767 RESID 219 (Q): H 8.363 8.363 7.760 0.603 RESID 220 (Y): N 113.777 113.777 115.627 -1.850 RESID 220 (Y): HA 5.085 5.085 4.677 0.408 RESID 220 (Y): C 176.227 176.227 175.047 1.180 RESID 220 (Y): CA 57.580 57.580 57.009 0.571 RESID 220 (Y): CB 39.516 39.516 39.990 -0.475 RESID 220 (Y): H 8.256 8.256 7.683 0.573 RESID 221 (D): N 119.689 119.689 121.687 -1.998 RESID 221 (D): HA 4.682 4.682 4.446 0.236 RESID 221 (D): C 178.120 178.120 177.433 0.687 RESID 221 (D): CA 58.312 58.312 56.485 1.827 RESID 221 (D): CB 41.692 41.692 40.431 1.262 RESID 221 (D): H 8.092 8.092 8.142 -0.050 RESID 222 (G): N 118.502 118.502 110.773 7.729 RESID 222 (G): C 173.383 173.383 173.986 -0.603 RESID 222 (G): CA 46.114 46.114 44.896 1.218 RESID 222 (G): H 8.719 8.719 8.035 0.684 RESID 223 (A): N 123.071 123.071 124.903 -1.832 RESID 223 (A): HA 4.477 4.477 4.373 0.104 RESID 223 (A): C 175.418 175.418 176.711 -1.293 RESID 223 (A): CA 51.387 51.387 51.540 -0.153 RESID 223 (A): CB 20.259 20.259 18.894 1.365 RESID 223 (A): H 7.985 7.985 7.598 0.387 RESID 224 (F): N 116.971 116.971 124.153 -7.182 RESID 224 (F): HA 4.992 4.992 4.255 0.737 RESID 224 (F): C 175.993 175.993 175.653 0.340 RESID 224 (F): CA 58.217 58.217 59.726 -1.509 RESID 224 (F): CB 40.100 40.100 39.397 0.703 RESID 224 (F): H 8.447 8.447 8.458 -0.011 RESID 225 (F): N 125.180 125.180 126.101 -0.921 RESID 225 (F): HA 4.493 4.493 4.663 -0.170 RESID 225 (F): C 174.544 174.544 174.945 -0.401 RESID 225 (F): CA 56.139 56.139 57.847 -1.708 RESID 225 (F): CB 40.938 40.938 42.415 -1.477 RESID 225 (F): H 9.105 9.105 8.762 0.343 RESID 226 (M): N 126.209 126.209 125.056 1.153 RESID 226 (M): HA 3.454 3.454 3.876 -0.422 RESID 226 (M): C 174.537 174.537 175.076 -0.539 RESID 226 (M): CA 57.597 57.597 56.346 1.251 RESID 226 (M): CB 29.459 29.459 31.167 -1.708 RESID 226 (M): H 9.028 9.028 8.751 0.278 RESID 227 (D): N 109.577 109.577 113.787 -4.210 RESID 227 (D): HA 4.153 4.153 4.459 -0.306 RESID 227 (D): C 174.977 174.977 175.025 -0.048 RESID 227 (D): CA 55.721 55.721 55.283 0.438 RESID 227 (D): CB 39.977 39.977 40.763 -0.786 RESID 227 (D): H 8.292 8.292 8.648 -0.356 RESID 228 (R): N 118.066 118.066 119.083 -1.017 RESID 228 (R): HA 4.593 4.593 4.757 -0.164 RESID 228 (R): C 173.905 173.905 173.924 -0.019 RESID 228 (R): CA 54.376 54.376 54.861 -0.485 RESID 228 (R): CB 33.387 33.387 33.293 0.094 RESID 228 (R): H 7.610 7.610 7.479 0.131 RESID 229 (K): N 122.075 122.075 125.292 -3.217 RESID 229 (K): HA 4.249 4.249 4.009 0.240 RESID 229 (K): C 177.043 177.043 176.300 0.743 RESID 229 (K): CA 55.677 55.677 55.848 -0.171 RESID 229 (K): CB 32.146 32.146 32.277 -0.131 RESID 229 (K): H 8.348 8.348 8.333 0.015 RESID 230 (I): N 123.183 123.183 123.235 -0.052 RESID 230 (I): HA 4.786 4.786 4.199 0.587 RESID 230 (I): CA 61.410 61.410 61.610 -0.200 RESID 230 (I): CB 40.539 40.539 38.971 1.568 RESID 230 (I): H 8.741 8.741 8.364 0.378 RESID 231 (F): N 118.603 118.603 121.103 -2.500 RESID 231 (F): HA 5.678 5.678 5.345 0.333 RESID 231 (F): CA 54.470 54.470 56.518 -2.048 RESID 231 (F): CB 42.065 42.065 43.099 -1.034 RESID 231 (F): H 7.569 7.569 8.177 -0.608 RESID 232 (V): N 123.454 123.454 121.738 1.716 RESID 232 (V): HA 5.054 5.054 4.715 0.339 RESID 232 (V): C 174.146 174.146 175.332 -1.186 RESID 232 (V): CA 61.131 61.131 61.333 -0.202 RESID 232 (V): CB 35.551 35.551 33.740 1.811 RESID 232 (V): H 9.221 9.221 9.782 -0.561 RESID 233 (R): N 122.519 122.519 128.454 -5.935 RESID 233 (R): HA 4.889 4.889 4.475 0.414 RESID 233 (R): C 174.750 174.750 175.306 -0.556 RESID 233 (R): CA 53.555 53.555 55.150 -1.595 RESID 233 (R): CB 34.467 34.467 31.202 3.265 RESID 233 (R): H 9.087 9.087 9.030 0.057 RESID 234 (Q): N 120.888 120.888 126.603 -5.715 RESID 234 (Q): HA 4.275 4.275 4.494 -0.219 RESID 234 (Q): C 175.617 175.617 174.803 0.814 RESID 234 (Q): CA 57.371 57.371 55.875 1.496 RESID 234 (Q): CB 29.362 29.362 30.683 -1.321 RESID 234 (Q): H 8.928 8.928 8.585 0.343 RESID 235 (D): N 124.925 124.925 119.213 5.712 RESID 235 (D): HA 4.835 4.835 4.336 0.499 RESID 235 (D): CA 53.813 53.813 55.355 -1.542 RESID 235 (D): CB 41.617 41.617 41.455 0.162 RESID 235 (D): H 8.277 8.277 8.633 -0.356 N HA C CA CB H RESID 144 (A): 1.638 -0.245 1.885 0.754 -1.074 0.109 RESID 145 (R): -0.498 -0.291 1.114 -0.755 -0.168 -0.707 RESID 146 (E): -2.810 -0.506 1.818 1.296 -1.428 -0.216 RESID 147 (L): 2.704 -0.722 2.236 1.061 -1.755 -0.453 RESID 148 (D): 0.893 -0.660 2.083 0.506 -2.504 -0.862 RESID 149 (S): 0.813 -0.603 2.419 0.870 -0.968 -0.082 RESID 150 (T): -1.651 -0.458 2.009 0.368 -0.406 -0.257 RESID 151 (Y): -0.217 -0.702 1.971 0.668 -1.703 -0.541 RESID 152 (E): -0.736 0.041 2.256 1.024 -2.222 -0.120 RESID 153 (E): 0.391 -0.223 2.150 0.560 -0.893 -0.031 RESID 154 (K): -1.251 -0.463 1.203 0.861 -1.402 0.120 RESID 155 (V): 2.412 -0.425 1.413 0.423 -0.606 -0.202 RESID 156 (N): 0.740 -0.218 0.830 0.170 -1.776 -0.097 RESID 157 (R): -0.213 -0.472 0.257 -0.339 0.409 -0.501 RESID 158 (N): -1.300 -0.096 ----- -1.002 -2.391 -0.060 RESID 159 (Y): -10.192 ----- ----- -0.324 ----- -0.923 RESID 162 (S): ----- 0.435 1.070 0.509 -0.631 ----- RESID 163 (I): -0.646 0.259 0.740 -1.317 -1.200 0.286 RESID 164 (F): 1.879 -0.314 -1.267 0.075 0.514 1.071 RESID 165 (V): 3.310 0.487 ----- -1.875 1.521 -0.357 RESID 167 (N): ----- -0.298 -1.277 -0.687 -1.927 ----- RESID 168 (L): 0.632 0.246 ----- -3.283 2.837 -0.417 RESID 169 (T): ----- -0.043 ----- -2.067 0.040 ----- RESID 170 (Y): -0.366 ----- ----- -1.167 ----- -0.103 RESID 171 (D): -4.965 0.137 0.165 -0.873 0.289 -0.348 RESID 172 (S): 0.801 0.084 1.447 -1.062 0.431 -0.330 RESID 173 (T): -1.020 0.220 ----- 0.492 0.403 0.938 RESID 174 (P): ----- -0.560 0.207 0.786 -0.557 ----- RESID 175 (E): 0.563 -0.081 0.549 0.887 -0.749 -0.127 RESID 176 (D): 0.105 -0.050 1.176 0.739 0.608 0.236 RESID 177 (L): -1.718 0.051 -0.241 -0.095 0.497 -0.613 RESID 178 (T): 0.583 -0.314 0.755 -0.075 -0.034 0.495 RESID 179 (E): 1.004 -0.041 -0.385 0.453 -0.287 0.449 RESID 180 (F): -1.783 0.180 1.042 -0.107 1.391 -0.338 RESID 181 (F): -4.790 0.048 -0.662 1.549 -0.900 -0.155 RESID 182 (S): 3.106 1.008 -2.094 0.748 0.771 -0.648 RESID 183 (Q): -4.582 -0.092 0.115 -0.463 1.395 -0.583 RESID 184 (I): 0.371 -0.214 -1.202 -1.464 -1.395 0.000 RESID 185 (G): -3.669 ----- -3.154 -0.188 ----- -0.413 RESID 186 (K): -4.354 0.358 1.537 0.994 0.648 0.319 RESID 187 (V): 3.558 0.504 0.097 -1.314 1.616 0.383 RESID 188 (V): -0.688 -0.318 0.913 0.720 0.152 0.475 RESID 189 (R): -2.637 0.099 -1.282 -0.860 -0.844 -0.176 RESID 190 (A): -2.315 -0.050 -1.139 0.474 1.541 -0.420 RESID 191 (D): -5.372 -0.022 -0.606 -0.933 2.694 0.068 RESID 192 (I): -3.594 0.146 -0.350 -2.931 -1.497 -0.098 RESID 193 (I): 5.677 -0.108 ----- -0.943 -0.901 0.602 RESID 194 (T): -4.203 0.508 ----- -2.383 1.198 0.089 RESID 196 (R): ----- -0.480 ----- 1.059 -0.041 ----- RESID 197 (G): -2.767 ----- ----- 0.782 ----- 0.896 RESID 198 (H): 0.937 -0.088 ----- -1.171 -1.432 -0.344 RESID 199 (H): ----- -0.714 ----- 1.218 1.024 ----- RESID 201 (G): ----- ----- -0.834 1.676 ----- ----- RESID 202 (M): -3.229 0.438 -1.001 -2.785 4.230 -0.191 RESID 203 (G): 1.511 ----- -2.270 -0.013 ----- 0.701 RESID 204 (T): -2.490 0.148 0.295 -1.063 -0.020 0.586 RESID 205 (V): 0.594 -0.667 -1.671 0.058 -0.939 -0.570 RESID 206 (E): 5.049 -0.498 -0.213 0.331 -0.537 -0.332 RESID 207 (F): 4.532 0.052 -1.407 1.151 -1.374 -0.273 RESID 208 (T): -4.960 -0.029 -0.815 0.072 1.412 0.951 RESID 209 (N): -4.204 -0.053 -0.663 -0.768 1.209 -0.661 RESID 210 (S): -0.807 -0.110 1.520 1.405 -0.537 -0.084 RESID 211 (D): 4.468 0.109 2.571 0.958 0.102 -0.222 RESID 212 (D): 1.925 -0.428 -1.196 0.744 -1.169 -0.426 RESID 213 (V): 0.708 0.140 -0.346 0.843 0.512 -1.454 RESID 214 (D): -2.168 -0.115 0.686 0.053 0.745 -0.360 RESID 215 (R): -1.118 -0.168 0.771 1.380 0.774 0.716 RESID 216 (A): 0.246 0.154 0.511 0.989 -0.082 0.759 RESID 217 (I): -1.034 -0.418 0.581 0.707 1.292 0.655 RESID 218 (R): -1.591 -0.096 1.439 1.171 0.770 -0.149 RESID 219 (Q): -0.983 -0.141 2.738 1.886 -0.767 0.603 RESID 220 (Y): -1.850 0.408 1.180 0.571 -0.475 0.573 RESID 221 (D): -1.998 0.236 0.687 1.827 1.262 -0.050 RESID 222 (G): 7.729 ----- -0.603 1.218 ----- 0.684 RESID 223 (A): -1.832 0.104 -1.293 -0.153 1.365 0.387 RESID 224 (F): -7.182 0.737 0.340 -1.509 0.703 -0.011 RESID 225 (F): -0.921 -0.170 -0.401 -1.708 -1.477 0.343 RESID 226 (M): 1.153 -0.422 -0.539 1.251 -1.708 0.278 RESID 227 (D): -4.210 -0.306 -0.048 0.438 -0.786 -0.356 RESID 228 (R): -1.017 -0.164 -0.019 -0.485 0.094 0.131 RESID 229 (K): -3.217 0.240 0.743 -0.171 -0.131 0.015 RESID 230 (I): -0.052 0.587 ----- -0.200 1.568 0.378 RESID 231 (F): -2.500 0.333 ----- -2.048 -1.034 -0.608 RESID 232 (V): 1.716 0.339 -1.186 -0.202 1.811 -0.561 RESID 233 (R): -5.935 0.414 -0.556 -1.595 3.265 0.057 RESID 234 (Q): -5.715 -0.219 0.814 1.496 -1.321 0.343 RESID 235 (D): 5.712 0.499 ----- -1.542 0.162 -0.356 DATA CS_STAT_INFO N RMS: 3.170 ppm Count: 80 Average Difference: 0.749 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 90 Average Difference: 0.041 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 72 Average Difference: -0.295 +/- 1.283 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 88 Average Difference: 0.025 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 81 Average Difference: 0.035 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 80 Average Difference: 0.031 +/- 0.491 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.566 -0.065 RESID 143 (S): C 174.327 174.327 173.420 0.907 RESID 143 (S): CA 58.230 58.230 58.102 0.128 RESID 143 (S): CB 64.076 64.076 64.812 -0.736 RESID 144 (A): N 126.127 126.127 124.103 2.024 RESID 144 (A): HA 4.328 4.328 4.568 -0.240 RESID 144 (A): C 177.793 177.793 177.473 0.320 RESID 144 (A): CA 52.733 52.733 52.307 0.426 RESID 144 (A): CB 19.039 19.039 19.321 -0.282 RESID 144 (A): H 8.521 8.521 8.421 0.100 RESID 145 (R): N 120.010 120.010 120.358 -0.348 RESID 145 (R): HA 4.279 4.279 4.490 -0.211 RESID 145 (R): C 176.435 176.435 175.010 1.425 RESID 145 (R): CA 56.209 56.209 55.781 0.428 RESID 145 (R): CB 30.643 30.643 31.290 -0.647 RESID 145 (R): H 8.298 8.298 8.681 -0.383 RESID 146 (E): N 121.796 121.796 121.894 -0.098 RESID 146 (E): HA 4.240 4.240 4.853 -0.613 RESID 146 (E): C 176.617 176.617 175.252 1.365 RESID 146 (E): CA 56.707 56.707 55.433 1.274 RESID 146 (E): CB 30.008 30.008 33.198 -3.190 RESID 146 (E): H 8.399 8.399 8.400 -0.001 RESID 147 (L): N 122.268 122.268 119.107 3.161 RESID 147 (L): HA 4.316 4.316 5.027 -0.711 RESID 147 (L): C 177.156 177.156 175.096 2.060 RESID 147 (L): CA 55.213 55.213 54.027 1.186 RESID 147 (L): CB 42.229 42.229 45.539 -3.310 RESID 147 (L): H 8.219 8.219 8.323 -0.104 RESID 148 (D): N 120.880 120.880 120.397 0.483 RESID 148 (D): HA 4.631 4.631 5.074 -0.443 RESID 148 (D): C 176.572 176.572 174.729 1.843 RESID 148 (D): CA 54.369 54.369 53.911 0.458 RESID 148 (D): CB 41.162 41.162 42.882 -1.720 RESID 148 (D): H 8.262 8.262 8.570 -0.308 RESID 149 (S): N 116.535 116.535 115.609 0.926 RESID 149 (S): HA 4.478 4.478 4.728 -0.250 RESID 149 (S): C 174.960 174.960 172.636 2.324 RESID 149 (S): CA 58.794 58.794 57.525 1.270 RESID 149 (S): CB 63.605 63.605 64.880 -1.275 RESID 149 (S): H 8.301 8.301 8.021 0.280 RESID 150 (T): N 115.401 115.401 112.044 3.357 RESID 150 (T): HA 4.288 4.288 4.307 -0.019 RESID 150 (T): C 174.560 174.560 174.128 0.432 RESID 150 (T): CA 62.479 62.479 61.023 1.456 RESID 150 (T): CB 69.582 69.582 70.339 -0.757 RESID 150 (T): H 8.226 8.226 8.044 0.182 RESID 151 (Y): N 122.283 122.283 120.865 1.418 RESID 151 (Y): HA 4.495 4.495 4.341 0.154 RESID 151 (Y): C 175.600 175.600 175.833 -0.233 RESID 151 (Y): CA 58.422 58.422 58.586 -0.164 RESID 151 (Y): CB 38.691 38.691 38.307 0.384 RESID 151 (Y): H 8.087 8.087 8.398 -0.311 RESID 152 (E): N 122.693 122.693 118.113 4.580 RESID 152 (E): HA 4.195 4.195 4.216 -0.021 RESID 152 (E): C 175.991 175.991 177.590 -1.599 RESID 152 (E): CA 56.443 56.443 56.504 -0.061 RESID 152 (E): CB 30.559 30.559 29.002 1.557 RESID 152 (E): H 8.140 8.140 8.223 -0.083 RESID 153 (E): N 122.225 122.225 121.603 0.622 RESID 153 (E): HA 4.184 4.184 4.239 -0.055 RESID 153 (E): C 176.501 176.501 176.628 -0.127 RESID 153 (E): CA 56.672 56.672 56.013 0.659 RESID 153 (E): CB 30.187 30.187 28.503 1.684 RESID 153 (E): H 8.280 8.280 7.583 0.697 RESID 154 (K): N 122.537 122.537 121.675 0.862 RESID 154 (K): HA 4.298 4.298 4.227 0.071 RESID 154 (K): C 176.541 176.541 177.017 -0.476 RESID 154 (K): CA 56.317 56.317 57.617 -1.300 RESID 154 (K): CB 32.681 32.681 32.472 0.209 RESID 154 (K): H 8.311 8.311 8.288 0.023 RESID 155 (V): N 120.637 120.637 115.187 5.450 RESID 155 (V): HA 4.062 4.062 3.518 0.544 RESID 155 (V): C 175.756 175.756 176.316 -0.560 RESID 155 (V): CA 62.132 62.132 64.467 -2.335 RESID 155 (V): CB 32.845 32.845 31.036 1.809 RESID 155 (V): H 8.032 8.032 7.922 0.110 RESID 156 (N): N 122.651 122.651 117.844 4.807 RESID 156 (N): HA 4.679 4.679 4.343 0.336 RESID 156 (N): C 174.685 174.685 174.957 -0.272 RESID 156 (N): CA 53.049 53.049 54.064 -1.015 RESID 156 (N): CB 38.609 38.609 38.491 0.118 RESID 156 (N): H 8.477 8.477 8.155 0.322 RESID 157 (R): N 121.783 121.783 119.142 2.641 RESID 157 (R): HA 4.212 4.212 3.969 0.243 RESID 157 (R): C 174.940 174.940 175.510 -0.570 RESID 157 (R): CA 55.596 55.596 56.616 -1.020 RESID 157 (R): CB 31.312 31.312 27.846 3.466 RESID 157 (R): H 8.023 8.023 8.625 -0.602 RESID 158 (N): N 120.594 120.594 117.314 3.280 RESID 158 (N): HA 4.675 4.675 4.584 0.091 RESID 158 (N): CA 52.438 52.438 53.004 -0.566 RESID 158 (N): CB 38.000 38.000 37.443 0.557 RESID 158 (N): H 8.405 8.405 8.035 0.370 RESID 159 (Y): N 113.919 113.919 117.650 -3.731 RESID 159 (Y): CA 57.472 57.472 57.380 0.092 RESID 159 (Y): H 7.781 7.781 8.016 -0.235 RESID 162 (S): HA 5.914 5.914 5.391 0.522 RESID 162 (S): C 173.659 173.659 172.155 1.504 RESID 162 (S): CA 57.360 57.360 57.230 0.130 RESID 162 (S): CB 65.974 65.974 65.304 0.670 RESID 163 (I): N 113.537 113.537 117.391 -3.854 RESID 163 (I): HA 5.049 5.049 5.016 0.033 RESID 163 (I): C 173.998 173.998 173.379 0.619 RESID 163 (I): CA 59.035 59.035 60.125 -1.090 RESID 163 (I): CB 40.642 40.642 41.969 -1.327 RESID 163 (I): H 8.975 8.975 8.791 0.184 RESID 164 (F): N 123.425 123.425 123.513 -0.088 RESID 164 (F): HA 4.933 4.933 5.187 -0.254 RESID 164 (F): C 173.607 173.607 174.899 -1.292 RESID 164 (F): CA 56.523 56.523 56.256 0.267 RESID 164 (F): CB 42.209 42.209 41.759 0.450 RESID 164 (F): H 9.243 9.243 9.395 -0.152 RESID 165 (V): N 125.968 125.968 125.050 0.918 RESID 165 (V): HA 5.045 5.045 4.531 0.514 RESID 165 (V): CA 59.252 59.252 62.068 -2.816 RESID 165 (V): CB 34.104 34.104 30.830 3.274 RESID 165 (V): H 8.579 8.579 9.142 -0.563 RESID 167 (N): HA 4.417 4.417 5.045 -0.628 RESID 167 (N): C 175.016 175.016 174.312 0.704 RESID 167 (N): CA 53.515 53.515 52.639 0.876 RESID 167 (N): CB 37.868 37.868 40.030 -2.162 RESID 168 (L): N 113.899 113.899 118.932 -5.033 RESID 168 (L): HA 4.268 4.268 4.652 -0.384 RESID 168 (L): CA 52.958 52.958 54.341 -1.383 RESID 168 (L): CB 43.094 43.094 42.184 0.911 RESID 168 (L): H 7.656 7.656 7.553 0.103 RESID 169 (T): HA 3.961 3.961 4.591 -0.630 RESID 169 (T): CA 60.918 60.918 61.998 -1.080 RESID 169 (T): CB 69.187 69.187 69.730 -0.543 RESID 170 (Y): N 120.291 120.291 127.274 -6.983 RESID 170 (Y): CA 57.571 57.571 59.839 -2.268 RESID 170 (Y): H 8.350 8.350 8.968 -0.618 RESID 171 (D): N 114.303 114.303 117.218 -2.915 RESID 171 (D): HA 4.665 4.665 4.468 0.197 RESID 171 (D): C 176.165 176.165 176.050 0.115 RESID 171 (D): CA 53.828 53.828 54.989 -1.161 RESID 171 (D): CB 40.825 40.825 40.786 0.039 RESID 171 (D): H 7.581 7.581 8.191 -0.610 RESID 172 (S): N 116.157 116.157 115.880 0.277 RESID 172 (S): HA 4.380 4.380 4.354 0.026 RESID 172 (S): C 175.420 175.420 174.337 1.083 RESID 172 (S): CA 58.924 58.924 59.388 -0.464 RESID 172 (S): CB 64.675 64.675 63.908 0.767 RESID 172 (S): H 7.221 7.221 7.721 -0.500 RESID 173 (T): N 113.964 113.964 115.625 -1.661 RESID 173 (T): HA 5.038 5.038 4.439 0.599 RESID 173 (T): CA 59.237 59.237 59.737 -0.500 RESID 173 (T): CB 70.154 70.154 68.717 1.437 RESID 173 (T): H 9.254 9.254 8.026 1.228 RESID 174 (P): HA 3.965 3.965 4.155 -0.190 RESID 174 (P): C 178.990 178.990 178.774 0.216 RESID 174 (P): CA 65.827 65.827 65.625 0.202 RESID 174 (P): CB 31.547 31.547 31.858 -0.310 RESID 175 (E): N 119.405 119.405 117.961 1.444 RESID 175 (E): HA 4.016 4.016 4.078 -0.062 RESID 175 (E): C 178.932 178.932 178.479 0.453 RESID 175 (E): CA 60.933 60.933 59.477 1.456 RESID 175 (E): CB 28.356 28.356 28.936 -0.580 RESID 175 (E): H 8.692 8.692 8.653 0.039 RESID 176 (D): N 120.845 120.845 119.642 1.203 RESID 176 (D): HA 4.492 4.492 4.491 0.001 RESID 176 (D): C 179.823 179.823 178.395 1.428 RESID 176 (D): CA 57.793 57.793 56.946 0.847 RESID 176 (D): CB 41.541 41.541 40.833 0.708 RESID 176 (D): H 7.939 7.939 7.752 0.187 RESID 177 (L): N 118.240 118.240 119.383 -1.143 RESID 177 (L): HA 4.059 4.059 4.138 -0.079 RESID 177 (L): C 178.793 178.793 178.826 -0.033 RESID 177 (L): CA 57.995 57.995 57.383 0.612 RESID 177 (L): CB 42.415 42.415 42.023 0.392 RESID 177 (L): H 7.603 7.603 7.375 0.228 RESID 178 (T): N 116.861 116.861 117.159 -0.298 RESID 178 (T): HA 3.686 3.686 3.960 -0.274 RESID 178 (T): C 176.966 176.966 176.781 0.185 RESID 178 (T): CA 67.701 67.701 67.659 0.042 RESID 178 (T): CB 68.226 68.226 68.383 -0.157 RESID 178 (T): H 8.617 8.617 8.254 0.363 RESID 179 (E): N 123.029 123.029 120.937 2.092 RESID 179 (E): HA 4.015 4.015 4.078 -0.063 RESID 179 (E): C 178.447 178.447 178.795 -0.348 RESID 179 (E): CA 59.742 59.742 58.990 0.752 RESID 179 (E): CB 29.412 29.412 29.537 -0.125 RESID 179 (E): H 8.356 8.356 8.192 0.164 RESID 180 (F): N 118.665 118.665 121.126 -2.461 RESID 180 (F): HA 4.255 4.255 4.042 0.213 RESID 180 (F): C 178.367 178.367 177.104 1.263 RESID 180 (F): CA 61.118 61.118 60.889 0.229 RESID 180 (F): CB 40.514 40.514 39.012 1.502 RESID 180 (F): H 7.705 7.705 7.488 0.217 RESID 181 (F): N 113.185 113.185 117.643 -4.458 RESID 181 (F): HA 4.092 4.092 4.138 -0.046 RESID 181 (F): C 177.234 177.234 177.756 -0.522 RESID 181 (F): CA 62.747 62.747 60.508 2.239 RESID 181 (F): CB 38.034 38.034 38.393 -0.359 RESID 181 (F): H 8.564 8.564 8.829 -0.265 RESID 182 (S): N 117.147 117.147 115.215 1.932 RESID 182 (S): HA 5.255 5.255 4.374 0.881 RESID 182 (S): C 174.694 174.694 175.553 -0.859 RESID 182 (S): CA 61.462 61.462 60.182 1.280 RESID 182 (S): CB 63.172 63.172 63.170 0.002 RESID 182 (S): H 8.077 8.077 8.408 -0.331 RESID 183 (Q): N 117.568 117.568 119.278 -1.710 RESID 183 (Q): HA 4.062 4.062 4.145 -0.083 RESID 183 (Q): C 177.453 177.453 176.998 0.455 RESID 183 (Q): CA 58.019 58.019 57.908 0.111 RESID 183 (Q): CB 29.984 29.984 28.861 1.123 RESID 183 (Q): H 7.163 7.163 7.492 -0.329 RESID 184 (I): N 117.195 117.195 117.170 0.025 RESID 184 (I): HA 4.021 4.021 4.262 -0.241 RESID 184 (I): C 175.303 175.303 176.941 -1.638 RESID 184 (I): CA 60.093 60.093 61.487 -1.394 RESID 184 (I): CB 37.043 37.043 39.949 -2.906 RESID 184 (I): H 7.761 7.761 7.845 -0.084 RESID 185 (G): N 105.572 105.572 107.346 -1.774 RESID 185 (G): C 170.411 170.411 171.853 -1.442 RESID 185 (G): CA 44.473 44.473 45.424 -0.951 RESID 185 (G): H 7.329 7.329 7.452 -0.123 RESID 186 (K): N 117.731 117.731 121.353 -3.622 RESID 186 (K): HA 4.191 4.191 4.221 -0.030 RESID 186 (K): C 176.635 176.635 175.738 0.897 RESID 186 (K): CA 57.459 57.459 56.093 1.366 RESID 186 (K): CB 32.474 32.474 32.870 -0.396 RESID 186 (K): H 8.296 8.296 8.539 -0.243 RESID 187 (V): N 127.649 127.649 127.326 0.323 RESID 187 (V): HA 4.080 4.080 3.543 0.537 RESID 187 (V): C 176.724 176.724 176.587 0.137 RESID 187 (V): CA 61.686 61.686 63.984 -2.298 RESID 187 (V): CB 33.542 33.542 31.760 1.782 RESID 187 (V): H 8.725 8.725 8.125 0.600 RESID 188 (V): N 128.482 128.482 128.251 0.231 RESID 188 (V): HA 3.724 3.724 4.018 -0.294 RESID 188 (V): C 176.170 176.170 175.907 0.263 RESID 188 (V): CA 64.359 64.359 64.455 -0.096 RESID 188 (V): CB 32.817 32.817 32.434 0.383 RESID 188 (V): H 9.224 9.224 8.946 0.278 RESID 189 (R): N 114.691 114.691 117.478 -2.787 RESID 189 (R): HA 4.453 4.453 4.535 -0.082 RESID 189 (R): C 172.118 172.118 173.775 -1.657 RESID 189 (R): CA 55.276 55.276 55.418 -0.142 RESID 189 (R): CB 32.400 32.400 33.897 -1.497 RESID 189 (R): H 7.221 7.221 7.506 -0.285 RESID 190 (A): N 123.740 123.740 125.093 -1.353 RESID 190 (A): HA 5.090 5.090 5.310 -0.220 RESID 190 (A): C 174.812 174.812 175.659 -0.847 RESID 190 (A): CA 50.800 50.800 50.135 0.665 RESID 190 (A): CB 23.453 23.453 22.077 1.376 RESID 190 (A): H 8.126 8.126 8.421 -0.295 RESID 191 (D): N 117.983 117.983 119.392 -1.409 RESID 191 (D): HA 4.951 4.951 4.918 0.033 RESID 191 (D): C 174.117 174.117 175.076 -0.959 RESID 191 (D): CA 53.379 53.379 54.245 -0.866 RESID 191 (D): CB 45.467 45.467 43.790 1.677 RESID 191 (D): H 8.810 8.810 8.591 0.219 RESID 192 (I): N 119.482 119.482 124.225 -4.743 RESID 192 (I): HA 4.363 4.363 4.333 0.030 RESID 192 (I): C 176.289 176.289 175.225 1.064 RESID 192 (I): CA 57.758 57.758 61.629 -3.871 RESID 192 (I): CB 37.752 37.752 40.209 -2.457 RESID 192 (I): H 8.420 8.420 8.380 0.040 RESID 193 (I): N 128.031 128.031 121.602 6.429 RESID 193 (I): HA 4.103 4.103 4.200 -0.097 RESID 193 (I): CA 61.236 61.236 61.451 -0.215 RESID 193 (I): CB 37.317 37.317 38.745 -1.428 RESID 193 (I): H 8.395 8.395 7.750 0.645 RESID 194 (T): N 117.495 117.495 119.613 -2.118 RESID 194 (T): HA 5.051 5.051 4.784 0.267 RESID 194 (T): CA 59.175 59.175 60.924 -1.749 RESID 194 (T): CB 71.949 71.949 72.170 -0.221 RESID 194 (T): H 8.088 8.088 8.278 -0.190 RESID 196 (R): HA 3.921 3.921 4.377 -0.456 RESID 196 (R): CA 56.997 56.997 55.865 1.132 RESID 196 (R): CB 30.689 30.689 29.669 1.020 RESID 197 (G): N 103.986 103.986 108.013 -4.027 RESID 197 (G): CA 45.040 45.040 45.819 -0.778 RESID 197 (G): H 8.647 8.647 8.192 0.455 RESID 198 (H): N 118.778 118.778 119.470 -0.692 RESID 198 (H): HA 4.805 4.805 4.563 0.242 RESID 198 (H): CA 54.562 54.562 54.924 -0.362 RESID 198 (H): CB 30.115 30.115 31.077 -0.962 RESID 198 (H): H 8.028 8.028 7.999 0.029 RESID 199 (H): HA 4.110 4.110 3.876 0.234 RESID 199 (H): CA 57.666 57.666 55.909 1.757 RESID 199 (H): CB 32.477 32.477 28.924 3.553 RESID 201 (G): C 173.435 173.435 173.324 0.111 RESID 201 (G): CA 46.908 46.908 45.767 1.141 RESID 202 (M): N 114.795 114.795 113.900 0.895 RESID 202 (M): HA 5.253 5.253 5.362 -0.109 RESID 202 (M): C 174.086 174.086 174.317 -0.231 RESID 202 (M): CA 53.424 53.424 53.000 0.424 RESID 202 (M): CB 37.414 37.414 36.072 1.342 RESID 202 (M): H 7.381 7.381 7.360 0.021 RESID 203 (G): N 108.519 108.519 106.410 2.109 RESID 203 (G): C 169.939 169.939 172.579 -2.640 RESID 203 (G): CA 45.516 45.516 44.658 0.857 RESID 203 (G): H 8.930 8.930 8.732 0.198 RESID 204 (T): N 109.307 109.307 112.329 -3.022 RESID 204 (T): HA 5.363 5.363 5.208 0.155 RESID 204 (T): C 173.412 173.412 173.091 0.321 RESID 204 (T): CA 59.086 59.086 60.440 -1.354 RESID 204 (T): CB 72.233 72.233 72.065 0.168 RESID 204 (T): H 8.878 8.878 8.847 0.031 RESID 205 (V): N 119.920 119.920 120.532 -0.612 RESID 205 (V): HA 4.198 4.198 4.834 -0.636 RESID 205 (V): C 172.536 172.536 173.553 -1.017 RESID 205 (V): CA 61.308 61.308 61.584 -0.276 RESID 205 (V): CB 34.756 34.756 36.110 -1.354 RESID 205 (V): H 8.039 8.039 8.913 -0.874 RESID 206 (E): N 127.799 127.799 124.318 3.481 RESID 206 (E): HA 4.731 4.731 5.163 -0.432 RESID 206 (E): C 175.324 175.324 175.138 0.186 RESID 206 (E): CA 54.943 54.943 54.205 0.738 RESID 206 (E): CB 32.595 32.595 33.508 -0.913 RESID 206 (E): H 8.622 8.622 9.136 -0.514 RESID 207 (F): N 125.872 125.872 124.563 1.309 RESID 207 (F): HA 5.411 5.411 5.255 0.156 RESID 207 (F): C 175.340 175.340 177.204 -1.864 RESID 207 (F): CA 57.473 57.473 55.666 1.808 RESID 207 (F): CB 41.255 41.255 41.886 -0.631 RESID 207 (F): H 9.010 9.010 9.294 -0.284 RESID 208 (T): N 109.186 109.186 112.846 -3.660 RESID 208 (T): HA 4.275 4.275 4.185 0.090 RESID 208 (T): C 174.237 174.237 174.203 0.034 RESID 208 (T): CA 63.173 63.173 63.012 0.161 RESID 208 (T): CB 70.987 70.987 69.207 1.780 RESID 208 (T): H 9.736 9.736 8.566 1.170 RESID 209 (N): N 114.673 114.673 118.827 -4.154 RESID 209 (N): HA 4.836 4.836 4.863 -0.027 RESID 209 (N): C 174.245 174.245 174.538 -0.293 RESID 209 (N): CA 52.944 52.944 52.317 0.627 RESID 209 (N): CB 41.333 41.333 41.632 -0.298 RESID 209 (N): H 7.654 7.654 8.013 -0.359 RESID 210 (S): N 113.247 113.247 115.002 -1.755 RESID 210 (S): HA 4.286 4.286 4.996 -0.710 RESID 210 (S): C 176.809 176.809 174.452 2.357 RESID 210 (S): CA 60.490 60.490 58.423 2.067 RESID 210 (S): CB 63.283 63.283 64.606 -1.323 RESID 210 (S): H 8.607 8.607 8.759 -0.152 RESID 211 (D): N 127.074 127.074 121.975 5.099 RESID 211 (D): HA 4.487 4.487 4.785 -0.298 RESID 211 (D): C 178.971 178.971 177.557 1.414 RESID 211 (D): CA 57.524 57.524 56.354 1.170 RESID 211 (D): CB 40.017 40.017 42.740 -2.723 RESID 211 (D): H 8.430 8.430 8.694 -0.264 RESID 212 (D): N 121.159 121.159 120.819 0.340 RESID 212 (D): HA 4.016 4.016 4.466 -0.450 RESID 212 (D): C 176.930 176.930 177.710 -0.780 RESID 212 (D): CA 57.047 57.047 57.333 -0.286 RESID 212 (D): CB 39.207 39.207 41.020 -1.813 RESID 212 (D): H 8.048 8.048 8.831 -0.783 RESID 213 (V): N 118.979 118.979 118.798 0.181 RESID 213 (V): HA 3.256 3.256 2.840 0.416 RESID 213 (V): C 176.598 176.598 176.465 0.133 RESID 213 (V): CA 66.634 66.634 65.001 1.633 RESID 213 (V): CB 31.517 31.517 31.532 -0.014 RESID 213 (V): H 6.408 6.408 7.696 -1.288 RESID 214 (D): N 117.618 117.618 118.170 -0.552 RESID 214 (D): HA 4.322 4.322 4.427 -0.105 RESID 214 (D): C 179.051 179.051 177.749 1.302 RESID 214 (D): CA 57.621 57.621 57.302 0.319 RESID 214 (D): CB 41.161 41.161 40.912 0.249 RESID 214 (D): H 7.252 7.252 7.323 -0.071 RESID 215 (R): N 118.058 118.058 119.106 -1.048 RESID 215 (R): HA 3.874 3.874 4.075 -0.201 RESID 215 (R): C 178.080 178.080 177.695 0.385 RESID 215 (R): CA 59.778 59.778 58.071 1.707 RESID 215 (R): CB 30.535 30.535 29.819 0.716 RESID 215 (R): H 8.050 8.050 7.536 0.514 RESID 216 (A): N 121.746 121.746 122.892 -1.146 RESID 216 (A): HA 4.028 4.028 4.030 -0.002 RESID 216 (A): C 179.582 179.582 179.564 0.018 RESID 216 (A): CA 55.679 55.679 54.710 0.969 RESID 216 (A): CB 19.163 19.163 18.531 0.632 RESID 216 (A): H 8.374 8.374 8.053 0.321 RESID 217 (I): N 118.266 118.266 119.818 -1.552 RESID 217 (I): HA 3.489 3.489 3.857 -0.368 RESID 217 (I): C 178.360 178.360 177.218 1.142 RESID 217 (I): CA 65.847 65.847 64.374 1.473 RESID 217 (I): CB 39.227 39.227 37.538 1.689 RESID 217 (I): H 8.091 8.091 7.497 0.594 RESID 218 (R): N 117.035 117.035 120.550 -3.515 RESID 218 (R): HA 4.056 4.056 3.931 0.125 RESID 218 (R): C 178.981 178.981 177.703 1.278 RESID 218 (R): CA 59.290 59.290 58.992 0.298 RESID 218 (R): CB 30.460 30.460 29.838 0.622 RESID 218 (R): H 8.051 8.051 7.641 0.410 RESID 219 (Q): N 114.358 114.358 115.068 -0.710 RESID 219 (Q): HA 4.101 4.101 4.097 0.004 RESID 219 (Q): C 178.066 178.066 175.728 2.338 RESID 219 (Q): CA 57.782 57.782 56.703 1.079 RESID 219 (Q): CB 29.583 29.583 29.568 0.015 RESID 219 (Q): H 8.363 8.363 7.647 0.716 RESID 220 (Y): N 113.777 113.777 114.763 -0.986 RESID 220 (Y): HA 5.085 5.085 4.716 0.369 RESID 220 (Y): C 176.227 176.227 175.352 0.875 RESID 220 (Y): CA 57.580 57.580 56.960 0.620 RESID 220 (Y): CB 39.516 39.516 40.047 -0.531 RESID 220 (Y): H 8.256 8.256 7.448 0.808 RESID 221 (D): N 119.689 119.689 121.487 -1.798 RESID 221 (D): HA 4.682 4.682 4.491 0.191 RESID 221 (D): C 178.120 178.120 177.493 0.627 RESID 221 (D): CA 58.312 58.312 56.298 2.014 RESID 221 (D): CB 41.692 41.692 40.212 1.480 RESID 221 (D): H 8.092 8.092 7.962 0.130 RESID 222 (G): N 118.502 118.502 111.155 7.347 RESID 222 (G): C 173.383 173.383 174.278 -0.895 RESID 222 (G): CA 46.114 46.114 45.237 0.877 RESID 222 (G): H 8.719 8.719 8.261 0.458 RESID 223 (A): N 123.071 123.071 125.191 -2.120 RESID 223 (A): HA 4.477 4.477 4.495 -0.018 RESID 223 (A): C 175.418 175.418 176.448 -1.030 RESID 223 (A): CA 51.387 51.387 51.674 -0.287 RESID 223 (A): CB 20.259 20.259 18.887 1.371 RESID 223 (A): H 7.985 7.985 7.807 0.178 RESID 224 (F): N 116.971 116.971 124.410 -7.439 RESID 224 (F): HA 4.992 4.992 4.447 0.545 RESID 224 (F): C 175.993 175.993 175.627 0.366 RESID 224 (F): CA 58.217 58.217 60.124 -1.907 RESID 224 (F): CB 40.100 40.100 39.019 1.081 RESID 224 (F): H 8.447 8.447 8.414 0.033 RESID 225 (F): N 125.180 125.180 127.741 -2.561 RESID 225 (F): HA 4.493 4.493 4.645 -0.152 RESID 225 (F): C 174.544 174.544 175.115 -0.571 RESID 225 (F): CA 56.139 56.139 57.639 -1.500 RESID 225 (F): CB 40.938 40.938 41.787 -0.849 RESID 225 (F): H 9.105 9.105 8.967 0.138 RESID 226 (M): N 126.209 126.209 126.619 -0.410 RESID 226 (M): HA 3.454 3.454 3.932 -0.478 RESID 226 (M): C 174.537 174.537 175.658 -1.121 RESID 226 (M): CA 57.597 57.597 55.437 2.160 RESID 226 (M): CB 29.459 29.459 31.294 -1.835 RESID 226 (M): H 9.028 9.028 8.863 0.165 RESID 227 (D): N 109.577 109.577 116.500 -6.923 RESID 227 (D): HA 4.153 4.153 4.393 -0.240 RESID 227 (D): C 174.977 174.977 175.023 -0.046 RESID 227 (D): CA 55.721 55.721 55.849 -0.128 RESID 227 (D): CB 39.977 39.977 40.795 -0.818 RESID 227 (D): H 8.292 8.292 8.838 -0.546 RESID 228 (R): N 118.066 118.066 117.354 0.712 RESID 228 (R): HA 4.593 4.593 4.529 0.064 RESID 228 (R): C 173.905 173.905 173.820 0.085 RESID 228 (R): CA 54.376 54.376 54.951 -0.575 RESID 228 (R): CB 33.387 33.387 33.715 -0.328 RESID 228 (R): H 7.610 7.610 7.483 0.127 RESID 229 (K): N 122.075 122.075 125.815 -3.740 RESID 229 (K): HA 4.249 4.249 4.114 0.135 RESID 229 (K): C 177.043 177.043 176.744 0.299 RESID 229 (K): CA 55.677 55.677 55.224 0.453 RESID 229 (K): CB 32.146 32.146 31.287 0.859 RESID 229 (K): H 8.348 8.348 8.087 0.261 RESID 230 (I): N 123.183 123.183 124.636 -1.453 RESID 230 (I): HA 4.786 4.786 4.024 0.762 RESID 230 (I): CA 61.410 61.410 62.202 -0.792 RESID 230 (I): CB 40.539 40.539 38.750 1.789 RESID 230 (I): H 8.741 8.741 8.012 0.729 RESID 231 (F): N 118.603 118.603 123.770 -5.167 RESID 231 (F): HA 5.678 5.678 5.479 0.199 RESID 231 (F): CA 54.470 54.470 56.647 -2.177 RESID 231 (F): CB 42.065 42.065 42.973 -0.908 RESID 231 (F): H 7.569 7.569 8.295 -0.726 RESID 232 (V): N 123.454 123.454 123.801 -0.347 RESID 232 (V): HA 5.054 5.054 4.836 0.218 RESID 232 (V): C 174.146 174.146 175.115 -0.969 RESID 232 (V): CA 61.131 61.131 60.300 0.831 RESID 232 (V): CB 35.551 35.551 34.907 0.643 RESID 232 (V): H 9.221 9.221 8.914 0.307 RESID 233 (R): N 122.519 122.519 124.929 -2.410 RESID 233 (R): HA 4.889 4.889 4.768 0.121 RESID 233 (R): C 174.750 174.750 174.630 0.120 RESID 233 (R): CA 53.555 53.555 54.766 -1.211 RESID 233 (R): CB 34.467 34.467 33.335 1.132 RESID 233 (R): H 9.087 9.087 9.305 -0.218 RESID 234 (Q): N 120.888 120.888 122.894 -2.006 RESID 234 (Q): HA 4.275 4.275 4.411 -0.136 RESID 234 (Q): C 175.617 175.617 175.535 0.082 RESID 234 (Q): CA 57.371 57.371 55.391 1.980 RESID 234 (Q): CB 29.362 29.362 30.276 -0.914 RESID 234 (Q): H 8.928 8.928 8.584 0.344 RESID 235 (D): N 124.925 124.925 122.099 2.826 RESID 235 (D): HA 4.835 4.835 4.735 0.100 RESID 235 (D): CA 53.813 53.813 55.503 -1.690 RESID 235 (D): CB 41.617 41.617 42.007 -0.390 RESID 235 (D): H 8.277 8.277 8.485 -0.208 N HA C CA CB H RESID 144 (A): 2.024 -0.240 0.320 0.426 -0.282 0.100 RESID 145 (R): -0.348 -0.211 1.425 0.428 -0.647 -0.383 RESID 146 (E): -0.098 -0.613 1.365 1.274 -3.190 -0.001 RESID 147 (L): 3.161 -0.711 2.060 1.186 -3.310 -0.104 RESID 148 (D): 0.483 -0.443 1.843 0.458 -1.720 -0.308 RESID 149 (S): 0.926 -0.250 2.324 1.270 -1.275 0.280 RESID 150 (T): 3.357 -0.019 0.432 1.456 -0.757 0.182 RESID 151 (Y): 1.418 0.154 -0.233 -0.164 0.384 -0.311 RESID 152 (E): 4.580 -0.021 -1.599 -0.061 1.557 -0.083 RESID 153 (E): 0.622 -0.055 -0.127 0.659 1.684 0.697 RESID 154 (K): 0.862 0.071 -0.476 -1.300 0.209 0.023 RESID 155 (V): 5.450 0.544 -0.560 -2.335 1.809 0.110 RESID 156 (N): 4.807 0.336 -0.272 -1.015 0.118 0.322 RESID 157 (R): 2.641 0.243 -0.570 -1.020 3.466 -0.602 RESID 158 (N): 3.280 0.091 ----- -0.566 0.557 0.370 RESID 159 (Y): -3.731 ----- ----- 0.092 ----- -0.235 RESID 162 (S): ----- 0.522 1.504 0.130 0.670 ----- RESID 163 (I): -3.854 0.033 0.619 -1.090 -1.327 0.184 RESID 164 (F): -0.088 -0.254 -1.292 0.267 0.450 -0.152 RESID 165 (V): 0.918 0.514 ----- -2.816 3.274 -0.563 RESID 167 (N): ----- -0.628 0.704 0.876 -2.162 ----- RESID 168 (L): -5.033 -0.384 ----- -1.383 0.911 0.103 RESID 169 (T): ----- -0.630 ----- -1.080 -0.543 ----- RESID 170 (Y): -6.983 ----- ----- -2.268 ----- -0.618 RESID 171 (D): -2.915 0.197 0.115 -1.161 0.039 -0.610 RESID 172 (S): 0.277 0.026 1.083 -0.464 0.767 -0.500 RESID 173 (T): -1.661 0.599 ----- -0.500 1.437 1.228 RESID 174 (P): ----- -0.190 0.216 0.202 -0.310 ----- RESID 175 (E): 1.444 -0.062 0.453 1.456 -0.580 0.039 RESID 176 (D): 1.203 0.001 1.428 0.847 0.708 0.187 RESID 177 (L): -1.143 -0.079 -0.033 0.612 0.392 0.228 RESID 178 (T): -0.298 -0.274 0.185 0.042 -0.157 0.363 RESID 179 (E): 2.092 -0.063 -0.348 0.752 -0.125 0.164 RESID 180 (F): -2.461 0.213 1.263 0.229 1.502 0.217 RESID 181 (F): -4.458 -0.046 -0.522 2.239 -0.359 -0.265 RESID 182 (S): 1.932 0.881 -0.859 1.280 0.002 -0.331 RESID 183 (Q): -1.710 -0.083 0.455 0.111 1.123 -0.329 RESID 184 (I): 0.025 -0.241 -1.638 -1.394 -2.906 -0.084 RESID 185 (G): -1.774 ----- -1.442 -0.951 ----- -0.123 RESID 186 (K): -3.622 -0.030 0.897 1.366 -0.396 -0.243 RESID 187 (V): 0.323 0.537 0.137 -2.298 1.782 0.600 RESID 188 (V): 0.231 -0.294 0.263 -0.096 0.383 0.278 RESID 189 (R): -2.787 -0.082 -1.657 -0.142 -1.497 -0.285 RESID 190 (A): -1.353 -0.220 -0.847 0.665 1.376 -0.295 RESID 191 (D): -1.409 0.033 -0.959 -0.866 1.677 0.219 RESID 192 (I): -4.743 0.030 1.064 -3.871 -2.457 0.040 RESID 193 (I): 6.429 -0.097 ----- -0.215 -1.428 0.645 RESID 194 (T): -2.118 0.267 ----- -1.749 -0.221 -0.190 RESID 196 (R): ----- -0.456 ----- 1.132 1.020 ----- RESID 197 (G): -4.027 ----- ----- -0.778 ----- 0.455 RESID 198 (H): -0.692 0.242 ----- -0.362 -0.962 0.029 RESID 199 (H): ----- 0.234 ----- 1.757 3.553 ----- RESID 201 (G): ----- ----- 0.111 1.141 ----- ----- RESID 202 (M): 0.895 -0.109 -0.231 0.424 1.342 0.021 RESID 203 (G): 2.109 ----- -2.640 0.857 ----- 0.198 RESID 204 (T): -3.022 0.155 0.321 -1.354 0.168 0.031 RESID 205 (V): -0.612 -0.636 -1.017 -0.276 -1.354 -0.874 RESID 206 (E): 3.481 -0.432 0.186 0.738 -0.913 -0.514 RESID 207 (F): 1.309 0.156 -1.864 1.808 -0.631 -0.284 RESID 208 (T): -3.660 0.090 0.034 0.161 1.780 1.170 RESID 209 (N): -4.154 -0.027 -0.293 0.627 -0.298 -0.359 RESID 210 (S): -1.755 -0.710 2.357 2.067 -1.323 -0.152 RESID 211 (D): 5.099 -0.298 1.414 1.170 -2.723 -0.264 RESID 212 (D): 0.340 -0.450 -0.780 -0.286 -1.813 -0.783 RESID 213 (V): 0.181 0.416 0.133 1.633 -0.014 -1.288 RESID 214 (D): -0.552 -0.105 1.302 0.319 0.249 -0.071 RESID 215 (R): -1.048 -0.201 0.385 1.707 0.716 0.514 RESID 216 (A): -1.146 -0.002 0.018 0.969 0.632 0.321 RESID 217 (I): -1.552 -0.368 1.142 1.473 1.689 0.594 RESID 218 (R): -3.515 0.125 1.278 0.298 0.622 0.410 RESID 219 (Q): -0.710 0.004 2.338 1.079 0.015 0.716 RESID 220 (Y): -0.986 0.369 0.875 0.620 -0.531 0.808 RESID 221 (D): -1.798 0.191 0.627 2.014 1.480 0.130 RESID 222 (G): 7.347 ----- -0.895 0.877 ----- 0.458 RESID 223 (A): -2.120 -0.018 -1.030 -0.287 1.371 0.178 RESID 224 (F): -7.439 0.545 0.366 -1.907 1.081 0.033 RESID 225 (F): -2.561 -0.152 -0.571 -1.500 -0.849 0.138 RESID 226 (M): -0.410 -0.478 -1.121 2.160 -1.835 0.165 RESID 227 (D): -6.923 -0.240 -0.046 -0.128 -0.818 -0.546 RESID 228 (R): 0.712 0.064 0.085 -0.575 -0.328 0.127 RESID 229 (K): -3.740 0.135 0.299 0.453 0.859 0.261 RESID 230 (I): -1.453 0.762 ----- -0.792 1.789 0.729 RESID 231 (F): -5.167 0.199 ----- -2.177 -0.908 -0.726 RESID 232 (V): -0.347 0.218 -0.969 0.831 0.643 0.307 RESID 233 (R): -2.410 0.121 0.120 -1.211 1.132 -0.218 RESID 234 (Q): -2.006 -0.136 0.082 1.980 -0.914 0.344 RESID 235 (D): 2.826 0.100 ----- -1.690 -0.390 -0.208 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 80 Average Difference: 0.545 +/- 2.993 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 90 Average Difference: 0.027 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 72 Average Difference: -0.134 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 88 Average Difference: -0.052 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 81 Average Difference: -0.042 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 80 Average Difference: -0.023 +/- 0.444 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.472 0.029 RESID 143 (S): C 174.327 174.327 175.092 -0.765 RESID 143 (S): CA 58.230 58.230 59.317 -1.087 RESID 143 (S): CB 64.076 64.076 62.796 1.280 RESID 144 (A): N 126.127 126.127 125.725 0.402 RESID 144 (A): HA 4.328 4.328 4.309 0.019 RESID 144 (A): C 177.793 177.793 177.300 0.493 RESID 144 (A): CA 52.733 52.733 52.191 0.542 RESID 144 (A): CB 19.039 19.039 19.040 -0.001 RESID 144 (A): H 8.521 8.521 8.363 0.158 RESID 145 (R): N 120.010 120.010 119.468 0.542 RESID 145 (R): HA 4.279 4.279 4.150 0.129 RESID 145 (R): C 176.435 176.435 174.863 1.572 RESID 145 (R): CA 56.209 56.209 56.306 -0.097 RESID 145 (R): CB 30.643 30.643 28.895 1.748 RESID 145 (R): H 8.298 8.298 8.068 0.230 RESID 146 (E): N 121.796 121.796 119.131 2.665 RESID 146 (E): HA 4.240 4.240 4.277 -0.037 RESID 146 (E): C 176.617 176.617 176.361 0.256 RESID 146 (E): CA 56.707 56.707 56.677 0.030 RESID 146 (E): CB 30.008 30.008 30.100 -0.092 RESID 146 (E): H 8.399 8.399 8.320 0.079 RESID 147 (L): N 122.268 122.268 124.184 -1.916 RESID 147 (L): HA 4.316 4.316 4.718 -0.402 RESID 147 (L): C 177.156 177.156 176.711 0.445 RESID 147 (L): CA 55.213 55.213 53.737 1.476 RESID 147 (L): CB 42.229 42.229 44.804 -2.575 RESID 147 (L): H 8.219 8.219 8.138 0.081 RESID 148 (D): N 120.880 120.880 120.861 0.019 RESID 148 (D): HA 4.631 4.631 5.031 -0.400 RESID 148 (D): C 176.572 176.572 174.695 1.877 RESID 148 (D): CA 54.369 54.369 54.948 -0.579 RESID 148 (D): CB 41.162 41.162 41.876 -0.714 RESID 148 (D): H 8.262 8.262 8.570 -0.308 RESID 149 (S): N 116.535 116.535 114.084 2.451 RESID 149 (S): HA 4.478 4.478 4.533 -0.055 RESID 149 (S): C 174.960 174.960 172.442 2.518 RESID 149 (S): CA 58.794 58.794 57.672 1.122 RESID 149 (S): CB 63.605 63.605 65.131 -1.526 RESID 149 (S): H 8.301 8.301 8.179 0.122 RESID 150 (T): N 115.401 115.401 113.789 1.612 RESID 150 (T): HA 4.288 4.288 4.534 -0.246 RESID 150 (T): C 174.560 174.560 173.054 1.506 RESID 150 (T): CA 62.479 62.479 61.670 0.809 RESID 150 (T): CB 69.582 69.582 69.739 -0.157 RESID 150 (T): H 8.226 8.226 7.973 0.253 RESID 151 (Y): N 122.283 122.283 121.061 1.222 RESID 151 (Y): HA 4.495 4.495 4.850 -0.355 RESID 151 (Y): C 175.600 175.600 174.782 0.818 RESID 151 (Y): CA 58.422 58.422 57.199 1.223 RESID 151 (Y): CB 38.691 38.691 40.641 -1.950 RESID 151 (Y): H 8.087 8.087 8.276 -0.189 RESID 152 (E): N 122.693 122.693 120.652 2.041 RESID 152 (E): HA 4.195 4.195 4.625 -0.430 RESID 152 (E): C 175.991 175.991 174.904 1.087 RESID 152 (E): CA 56.443 56.443 55.702 0.741 RESID 152 (E): CB 30.559 30.559 31.252 -0.692 RESID 152 (E): H 8.140 8.140 8.600 -0.460 RESID 153 (E): N 122.225 122.225 120.797 1.428 RESID 153 (E): HA 4.184 4.184 4.534 -0.350 RESID 153 (E): C 176.501 176.501 175.623 0.878 RESID 153 (E): CA 56.672 56.672 56.165 0.507 RESID 153 (E): CB 30.187 30.187 31.345 -1.158 RESID 153 (E): H 8.280 8.280 8.602 -0.322 RESID 154 (K): N 122.537 122.537 123.838 -1.301 RESID 154 (K): HA 4.298 4.298 4.648 -0.350 RESID 154 (K): C 176.541 176.541 175.620 0.921 RESID 154 (K): CA 56.317 56.317 55.980 0.337 RESID 154 (K): CB 32.681 32.681 33.205 -0.524 RESID 154 (K): H 8.311 8.311 8.298 0.013 RESID 155 (V): N 120.637 120.637 118.486 2.151 RESID 155 (V): HA 4.062 4.062 4.399 -0.337 RESID 155 (V): C 175.756 175.756 174.874 0.882 RESID 155 (V): CA 62.132 62.132 61.286 0.846 RESID 155 (V): CB 32.845 32.845 34.028 -1.183 RESID 155 (V): H 8.032 8.032 8.163 -0.131 RESID 156 (N): N 122.651 122.651 120.775 1.876 RESID 156 (N): HA 4.679 4.679 4.964 -0.285 RESID 156 (N): C 174.685 174.685 174.054 0.631 RESID 156 (N): CA 53.049 53.049 52.840 0.209 RESID 156 (N): CB 38.609 38.609 40.727 -2.118 RESID 156 (N): H 8.477 8.477 8.434 0.043 RESID 157 (R): N 121.783 121.783 121.216 0.567 RESID 157 (R): HA 4.212 4.212 4.562 -0.350 RESID 157 (R): C 174.940 174.940 176.507 -1.567 RESID 157 (R): CA 55.596 55.596 55.611 -0.015 RESID 157 (R): CB 31.312 31.312 30.604 0.708 RESID 157 (R): H 8.023 8.023 8.603 -0.580 RESID 158 (N): N 120.594 120.594 120.981 -0.387 RESID 158 (N): HA 4.675 4.675 4.692 -0.017 RESID 158 (N): CA 52.438 52.438 53.221 -0.783 RESID 158 (N): CB 38.000 38.000 39.229 -1.229 RESID 158 (N): H 8.405 8.405 8.910 -0.505 RESID 159 (Y): N 113.919 113.919 119.208 -5.289 RESID 159 (Y): CA 57.472 57.472 58.469 -0.997 RESID 159 (Y): H 7.781 7.781 7.800 -0.019 RESID 162 (S): HA 5.914 5.914 5.201 0.713 RESID 162 (S): C 173.659 173.659 173.997 -0.338 RESID 162 (S): CA 57.360 57.360 58.232 -0.872 RESID 162 (S): CB 65.974 65.974 64.413 1.561 RESID 163 (I): N 113.537 113.537 117.194 -3.657 RESID 163 (I): HA 5.049 5.049 4.833 0.216 RESID 163 (I): C 173.998 173.998 173.445 0.553 RESID 163 (I): CA 59.035 59.035 59.701 -0.666 RESID 163 (I): CB 40.642 40.642 41.594 -0.952 RESID 163 (I): H 8.975 8.975 8.808 0.167 RESID 164 (F): N 123.425 123.425 126.584 -3.159 RESID 164 (F): HA 4.933 4.933 5.174 -0.241 RESID 164 (F): C 173.607 173.607 173.407 0.200 RESID 164 (F): CA 56.523 56.523 55.874 0.649 RESID 164 (F): CB 42.209 42.209 42.465 -0.256 RESID 164 (F): H 9.243 9.243 9.154 0.089 RESID 165 (V): N 125.968 125.968 127.498 -1.530 RESID 165 (V): HA 5.045 5.045 4.735 0.310 RESID 165 (V): CA 59.252 59.252 60.525 -1.273 RESID 165 (V): CB 34.104 34.104 32.948 1.156 RESID 165 (V): H 8.579 8.579 8.321 0.258 RESID 167 (N): HA 4.417 4.417 4.971 -0.554 RESID 167 (N): C 175.016 175.016 175.996 -0.980 RESID 167 (N): CA 53.515 53.515 53.642 -0.127 RESID 167 (N): CB 37.868 37.868 37.082 0.786 RESID 168 (L): N 113.899 113.899 115.043 -1.144 RESID 168 (L): HA 4.268 4.268 4.096 0.172 RESID 168 (L): CA 52.958 52.958 56.740 -3.783 RESID 168 (L): CB 43.094 43.094 42.323 0.771 RESID 168 (L): H 7.656 7.656 7.845 -0.189 RESID 169 (T): HA 3.961 3.961 4.308 -0.347 RESID 169 (T): CA 60.918 60.918 62.321 -1.403 RESID 169 (T): CB 69.187 69.187 69.645 -0.458 RESID 170 (Y): N 120.291 120.291 123.199 -2.908 RESID 170 (Y): CA 57.571 57.571 58.485 -0.914 RESID 170 (Y): H 8.350 8.350 8.649 -0.299 RESID 171 (D): N 114.303 114.303 120.846 -6.543 RESID 171 (D): HA 4.665 4.665 4.591 0.074 RESID 171 (D): C 176.165 176.165 176.374 -0.209 RESID 171 (D): CA 53.828 53.828 55.366 -1.538 RESID 171 (D): CB 40.825 40.825 41.236 -0.411 RESID 171 (D): H 7.581 7.581 7.587 -0.006 RESID 172 (S): N 116.157 116.157 115.424 0.733 RESID 172 (S): HA 4.380 4.380 4.580 -0.200 RESID 172 (S): C 175.420 175.420 173.252 2.168 RESID 172 (S): CA 58.924 58.924 57.749 1.175 RESID 172 (S): CB 64.675 64.675 63.914 0.761 RESID 172 (S): H 7.221 7.221 7.555 -0.334 RESID 173 (T): N 113.964 113.964 112.343 1.621 RESID 173 (T): HA 5.038 5.038 4.779 0.259 RESID 173 (T): CA 59.237 59.237 59.496 -0.259 RESID 173 (T): CB 70.154 70.154 69.731 0.423 RESID 173 (T): H 9.254 9.254 8.073 1.181 RESID 174 (P): HA 3.965 3.965 4.541 -0.576 RESID 174 (P): C 178.990 178.990 178.555 0.435 RESID 174 (P): CA 65.827 65.827 64.655 1.172 RESID 174 (P): CB 31.547 31.547 32.189 -0.642 RESID 175 (E): N 119.405 119.405 119.457 -0.052 RESID 175 (E): HA 4.016 4.016 4.095 -0.079 RESID 175 (E): C 178.932 178.932 178.403 0.529 RESID 175 (E): CA 60.933 60.933 60.032 0.900 RESID 175 (E): CB 28.356 28.356 29.039 -0.683 RESID 175 (E): H 8.692 8.692 8.905 -0.213 RESID 176 (D): N 120.845 120.845 120.887 -0.042 RESID 176 (D): HA 4.492 4.492 4.475 0.017 RESID 176 (D): C 179.823 179.823 178.583 1.240 RESID 176 (D): CA 57.793 57.793 57.510 0.283 RESID 176 (D): CB 41.541 41.541 40.497 1.044 RESID 176 (D): H 7.939 7.939 7.770 0.169 RESID 177 (L): N 118.240 118.240 120.055 -1.815 RESID 177 (L): HA 4.059 4.059 3.992 0.067 RESID 177 (L): C 178.793 178.793 178.381 0.412 RESID 177 (L): CA 57.995 57.995 57.939 0.056 RESID 177 (L): CB 42.415 42.415 41.972 0.443 RESID 177 (L): H 7.603 7.603 7.540 0.063 RESID 178 (T): N 116.861 116.861 116.592 0.269 RESID 178 (T): HA 3.686 3.686 4.008 -0.322 RESID 178 (T): C 176.966 176.966 176.485 0.481 RESID 178 (T): CA 67.701 67.701 68.045 -0.344 RESID 178 (T): CB 68.226 68.226 68.443 -0.217 RESID 178 (T): H 8.617 8.617 8.197 0.420 RESID 179 (E): N 123.029 123.029 121.990 1.039 RESID 179 (E): HA 4.015 4.015 4.047 -0.032 RESID 179 (E): C 178.447 178.447 178.391 0.056 RESID 179 (E): CA 59.742 59.742 59.155 0.587 RESID 179 (E): CB 29.412 29.412 29.707 -0.295 RESID 179 (E): H 8.356 8.356 7.832 0.524 RESID 180 (F): N 118.665 118.665 120.082 -1.417 RESID 180 (F): HA 4.255 4.255 3.956 0.299 RESID 180 (F): C 178.367 178.367 177.316 1.051 RESID 180 (F): CA 61.118 61.118 61.296 -0.178 RESID 180 (F): CB 40.514 40.514 38.779 1.735 RESID 180 (F): H 7.705 7.705 7.981 -0.276 RESID 181 (F): N 113.185 113.185 117.234 -4.049 RESID 181 (F): HA 4.092 4.092 4.146 -0.054 RESID 181 (F): C 177.234 177.234 177.497 -0.263 RESID 181 (F): CA 62.747 62.747 61.111 1.636 RESID 181 (F): CB 38.034 38.034 38.601 -0.567 RESID 181 (F): H 8.564 8.564 8.153 0.411 RESID 182 (S): N 117.147 117.147 114.076 3.071 RESID 182 (S): HA 5.255 5.255 4.204 1.051 RESID 182 (S): C 174.694 174.694 175.246 -0.552 RESID 182 (S): CA 61.462 61.462 60.321 1.141 RESID 182 (S): CB 63.172 63.172 62.360 0.812 RESID 182 (S): H 8.077 8.077 8.069 0.008 RESID 183 (Q): N 117.568 117.568 119.616 -2.048 RESID 183 (Q): HA 4.062 4.062 4.096 -0.034 RESID 183 (Q): C 177.453 177.453 176.797 0.656 RESID 183 (Q): CA 58.019 58.019 58.216 -0.197 RESID 183 (Q): CB 29.984 29.984 28.855 1.129 RESID 183 (Q): H 7.163 7.163 7.632 -0.469 RESID 184 (I): N 117.195 117.195 116.803 0.392 RESID 184 (I): HA 4.021 4.021 4.164 -0.143 RESID 184 (I): C 175.303 175.303 177.210 -1.907 RESID 184 (I): CA 60.093 60.093 61.486 -1.393 RESID 184 (I): CB 37.043 37.043 38.772 -1.728 RESID 184 (I): H 7.761 7.761 7.833 -0.072 RESID 185 (G): N 105.572 105.572 107.740 -2.168 RESID 185 (G): C 170.411 170.411 172.886 -2.475 RESID 185 (G): CA 44.473 44.473 44.868 -0.395 RESID 185 (G): H 7.329 7.329 7.639 -0.310 RESID 186 (K): N 117.731 117.731 121.611 -3.880 RESID 186 (K): HA 4.191 4.191 4.392 -0.201 RESID 186 (K): C 176.635 176.635 174.267 2.368 RESID 186 (K): CA 57.459 57.459 55.225 2.234 RESID 186 (K): CB 32.474 32.474 35.141 -2.667 RESID 186 (K): H 8.296 8.296 8.095 0.201 RESID 187 (V): N 127.649 127.649 127.097 0.552 RESID 187 (V): HA 4.080 4.080 3.833 0.247 RESID 187 (V): C 176.724 176.724 176.616 0.108 RESID 187 (V): CA 61.686 61.686 63.186 -1.500 RESID 187 (V): CB 33.542 33.542 31.783 1.759 RESID 187 (V): H 8.725 8.725 8.359 0.366 RESID 188 (V): N 128.482 128.482 123.518 4.964 RESID 188 (V): HA 3.724 3.724 4.249 -0.525 RESID 188 (V): C 176.170 176.170 175.895 0.275 RESID 188 (V): CA 64.359 64.359 62.845 1.514 RESID 188 (V): CB 32.817 32.817 32.729 0.088 RESID 188 (V): H 9.224 9.224 8.852 0.372 RESID 189 (R): N 114.691 114.691 119.629 -4.938 RESID 189 (R): HA 4.453 4.453 4.538 -0.085 RESID 189 (R): C 172.118 172.118 173.836 -1.718 RESID 189 (R): CA 55.276 55.276 55.166 0.110 RESID 189 (R): CB 32.400 32.400 33.755 -1.355 RESID 189 (R): H 7.221 7.221 7.577 -0.356 RESID 190 (A): N 123.740 123.740 125.673 -1.933 RESID 190 (A): HA 5.090 5.090 5.433 -0.343 RESID 190 (A): C 174.812 174.812 175.825 -1.013 RESID 190 (A): CA 50.800 50.800 50.258 0.542 RESID 190 (A): CB 23.453 23.453 22.360 1.093 RESID 190 (A): H 8.126 8.126 8.520 -0.394 RESID 191 (D): N 117.983 117.983 120.880 -2.897 RESID 191 (D): HA 4.951 4.951 5.071 -0.120 RESID 191 (D): C 174.117 174.117 174.823 -0.706 RESID 191 (D): CA 53.379 53.379 54.273 -0.894 RESID 191 (D): CB 45.467 45.467 44.703 0.764 RESID 191 (D): H 8.810 8.810 8.664 0.146 RESID 192 (I): N 119.482 119.482 122.497 -3.015 RESID 192 (I): HA 4.363 4.363 4.322 0.041 RESID 192 (I): C 176.289 176.289 175.581 0.708 RESID 192 (I): CA 57.758 57.758 61.471 -3.713 RESID 192 (I): CB 37.752 37.752 39.731 -1.979 RESID 192 (I): H 8.420 8.420 8.454 -0.034 RESID 193 (I): N 128.031 128.031 122.127 5.904 RESID 193 (I): HA 4.103 4.103 4.208 -0.105 RESID 193 (I): CA 61.236 61.236 62.251 -1.015 RESID 193 (I): CB 37.317 37.317 38.266 -0.948 RESID 193 (I): H 8.395 8.395 7.899 0.496 RESID 194 (T): N 117.495 117.495 121.029 -3.534 RESID 194 (T): HA 5.051 5.051 4.624 0.427 RESID 194 (T): CA 59.175 59.175 60.875 -1.700 RESID 194 (T): CB 71.949 71.949 70.727 1.222 RESID 194 (T): H 8.088 8.088 7.986 0.102 RESID 196 (R): HA 3.921 3.921 4.601 -0.680 RESID 196 (R): CA 56.997 56.997 56.373 0.624 RESID 196 (R): CB 30.689 30.689 31.672 -0.983 RESID 197 (G): N 103.986 103.986 108.058 -4.072 RESID 197 (G): CA 45.040 45.040 44.417 0.623 RESID 197 (G): H 8.647 8.647 7.633 1.014 RESID 198 (H): N 118.778 118.778 117.524 1.254 RESID 198 (H): HA 4.805 4.805 4.337 0.468 RESID 198 (H): CA 54.562 54.562 55.104 -0.542 RESID 198 (H): CB 30.115 30.115 30.813 -0.698 RESID 198 (H): H 8.028 8.028 8.243 -0.215 RESID 199 (H): HA 4.110 4.110 4.612 -0.502 RESID 199 (H): CA 57.666 57.666 56.261 1.405 RESID 199 (H): CB 32.477 32.477 28.491 3.986 RESID 201 (G): C 173.435 173.435 173.080 0.355 RESID 201 (G): CA 46.908 46.908 45.283 1.625 RESID 202 (M): N 114.795 114.795 116.602 -1.807 RESID 202 (M): HA 5.253 5.253 5.415 -0.162 RESID 202 (M): C 174.086 174.086 174.587 -0.501 RESID 202 (M): CA 53.424 53.424 54.408 -0.984 RESID 202 (M): CB 37.414 37.414 38.113 -0.699 RESID 202 (M): H 7.381 7.381 7.669 -0.288 RESID 203 (G): N 108.519 108.519 107.085 1.434 RESID 203 (G): C 169.939 169.939 172.038 -2.099 RESID 203 (G): CA 45.516 45.516 44.458 1.058 RESID 203 (G): H 8.930 8.930 8.576 0.354 RESID 204 (T): N 109.307 109.307 114.861 -5.554 RESID 204 (T): HA 5.363 5.363 5.293 0.070 RESID 204 (T): C 173.412 173.412 173.135 0.277 RESID 204 (T): CA 59.086 59.086 61.835 -2.749 RESID 204 (T): CB 72.233 72.233 72.710 -0.477 RESID 204 (T): H 8.878 8.878 8.440 0.438 RESID 205 (V): N 119.920 119.920 122.150 -2.230 RESID 205 (V): HA 4.198 4.198 5.031 -0.833 RESID 205 (V): C 172.536 172.536 174.070 -1.534 RESID 205 (V): CA 61.308 61.308 61.022 0.286 RESID 205 (V): CB 34.756 34.756 36.006 -1.250 RESID 205 (V): H 8.039 8.039 9.212 -1.173 RESID 206 (E): N 127.799 127.799 122.280 5.519 RESID 206 (E): HA 4.731 4.731 5.024 -0.293 RESID 206 (E): C 175.324 175.324 175.317 0.007 RESID 206 (E): CA 54.943 54.943 54.810 0.133 RESID 206 (E): CB 32.595 32.595 33.384 -0.789 RESID 206 (E): H 8.622 8.622 9.155 -0.533 RESID 207 (F): N 125.872 125.872 122.915 2.957 RESID 207 (F): HA 5.411 5.411 5.331 0.080 RESID 207 (F): C 175.340 175.340 177.363 -2.023 RESID 207 (F): CA 57.473 57.473 56.126 1.347 RESID 207 (F): CB 41.255 41.255 41.445 -0.190 RESID 207 (F): H 9.010 9.010 8.366 0.644 RESID 208 (T): N 109.186 109.186 113.259 -4.073 RESID 208 (T): HA 4.275 4.275 4.078 0.197 RESID 208 (T): C 174.237 174.237 174.580 -0.343 RESID 208 (T): CA 63.173 63.173 63.460 -0.287 RESID 208 (T): CB 70.987 70.987 68.940 2.047 RESID 208 (T): H 9.736 9.736 8.418 1.318 RESID 209 (N): N 114.673 114.673 118.246 -3.573 RESID 209 (N): HA 4.836 4.836 4.810 0.026 RESID 209 (N): C 174.245 174.245 173.294 0.951 RESID 209 (N): CA 52.944 52.944 52.699 0.245 RESID 209 (N): CB 41.333 41.333 41.377 -0.044 RESID 209 (N): H 7.654 7.654 8.132 -0.478 RESID 210 (S): N 113.247 113.247 113.968 -0.721 RESID 210 (S): HA 4.286 4.286 4.674 -0.388 RESID 210 (S): C 176.809 176.809 173.457 3.352 RESID 210 (S): CA 60.490 60.490 58.421 2.069 RESID 210 (S): CB 63.283 63.283 64.950 -1.667 RESID 210 (S): H 8.607 8.607 8.561 0.046 RESID 211 (D): N 127.074 127.074 121.414 5.660 RESID 211 (D): HA 4.487 4.487 4.767 -0.280 RESID 211 (D): C 178.971 178.971 176.457 2.514 RESID 211 (D): CA 57.524 57.524 55.436 2.088 RESID 211 (D): CB 40.017 40.017 42.520 -2.503 RESID 211 (D): H 8.430 8.430 8.740 -0.310 RESID 212 (D): N 121.159 121.159 120.707 0.452 RESID 212 (D): HA 4.016 4.016 4.484 -0.468 RESID 212 (D): C 176.930 176.930 178.320 -1.390 RESID 212 (D): CA 57.047 57.047 57.302 -0.255 RESID 212 (D): CB 39.207 39.207 41.119 -1.912 RESID 212 (D): H 8.048 8.048 8.992 -0.944 RESID 213 (V): N 118.979 118.979 115.518 3.461 RESID 213 (V): HA 3.256 3.256 3.249 0.007 RESID 213 (V): C 176.598 176.598 176.890 -0.292 RESID 213 (V): CA 66.634 66.634 65.218 1.416 RESID 213 (V): CB 31.517 31.517 31.105 0.412 RESID 213 (V): H 6.408 6.408 7.694 -1.286 RESID 214 (D): N 117.618 117.618 120.011 -2.393 RESID 214 (D): HA 4.322 4.322 4.395 -0.073 RESID 214 (D): C 179.051 179.051 177.710 1.341 RESID 214 (D): CA 57.621 57.621 57.440 0.181 RESID 214 (D): CB 41.161 41.161 41.240 -0.079 RESID 214 (D): H 7.252 7.252 7.571 -0.319 RESID 215 (R): N 118.058 118.058 118.606 -0.548 RESID 215 (R): HA 3.874 3.874 4.121 -0.247 RESID 215 (R): C 178.080 178.080 177.681 0.399 RESID 215 (R): CA 59.778 59.778 57.884 1.894 RESID 215 (R): CB 30.535 30.535 29.711 0.824 RESID 215 (R): H 8.050 8.050 7.558 0.492 RESID 216 (A): N 121.746 121.746 122.605 -0.859 RESID 216 (A): HA 4.028 4.028 4.020 0.008 RESID 216 (A): C 179.582 179.582 179.333 0.249 RESID 216 (A): CA 55.679 55.679 54.413 1.266 RESID 216 (A): CB 19.163 19.163 18.956 0.207 RESID 216 (A): H 8.374 8.374 7.976 0.398 RESID 217 (I): N 118.266 118.266 119.503 -1.237 RESID 217 (I): HA 3.489 3.489 3.893 -0.404 RESID 217 (I): C 178.360 178.360 177.812 0.548 RESID 217 (I): CA 65.847 65.847 64.938 0.909 RESID 217 (I): CB 39.227 39.227 37.830 1.397 RESID 217 (I): H 8.091 8.091 7.473 0.618 RESID 218 (R): N 117.035 117.035 120.510 -3.475 RESID 218 (R): HA 4.056 4.056 3.976 0.080 RESID 218 (R): C 178.981 178.981 177.891 1.090 RESID 218 (R): CA 59.290 59.290 58.910 0.380 RESID 218 (R): CB 30.460 30.460 30.100 0.360 RESID 218 (R): H 8.051 8.051 7.748 0.303 RESID 219 (Q): N 114.358 114.358 114.098 0.260 RESID 219 (Q): HA 4.101 4.101 4.242 -0.141 RESID 219 (Q): C 178.066 178.066 175.929 2.137 RESID 219 (Q): CA 57.782 57.782 55.798 1.984 RESID 219 (Q): CB 29.583 29.583 29.375 0.208 RESID 219 (Q): H 8.363 8.363 7.737 0.626 RESID 220 (Y): N 113.777 113.777 115.913 -2.136 RESID 220 (Y): HA 5.085 5.085 4.722 0.363 RESID 220 (Y): C 176.227 176.227 175.541 0.686 RESID 220 (Y): CA 57.580 57.580 56.602 0.978 RESID 220 (Y): CB 39.516 39.516 40.509 -0.993 RESID 220 (Y): H 8.256 8.256 7.641 0.615 RESID 221 (D): N 119.689 119.689 121.008 -1.319 RESID 221 (D): HA 4.682 4.682 4.434 0.248 RESID 221 (D): C 178.120 178.120 177.275 0.845 RESID 221 (D): CA 58.312 58.312 56.560 1.752 RESID 221 (D): CB 41.692 41.692 40.959 0.733 RESID 221 (D): H 8.092 8.092 8.031 0.061 RESID 222 (G): N 118.502 118.502 113.519 4.983 RESID 222 (G): C 173.383 173.383 174.146 -0.763 RESID 222 (G): CA 46.114 46.114 44.926 1.188 RESID 222 (G): H 8.719 8.719 8.340 0.379 RESID 223 (A): N 123.071 123.071 125.037 -1.966 RESID 223 (A): HA 4.477 4.477 4.314 0.163 RESID 223 (A): C 175.418 175.418 176.783 -1.365 RESID 223 (A): CA 51.387 51.387 51.832 -0.445 RESID 223 (A): CB 20.259 20.259 18.900 1.359 RESID 223 (A): H 7.985 7.985 7.633 0.352 RESID 224 (F): N 116.971 116.971 124.163 -7.192 RESID 224 (F): HA 4.992 4.992 4.275 0.717 RESID 224 (F): C 175.993 175.993 175.706 0.287 RESID 224 (F): CA 58.217 58.217 59.970 -1.753 RESID 224 (F): CB 40.100 40.100 38.855 1.245 RESID 224 (F): H 8.447 8.447 8.348 0.099 RESID 225 (F): N 125.180 125.180 127.697 -2.517 RESID 225 (F): HA 4.493 4.493 4.564 -0.071 RESID 225 (F): C 174.544 174.544 175.366 -0.822 RESID 225 (F): CA 56.139 56.139 57.963 -1.824 RESID 225 (F): CB 40.938 40.938 41.702 -0.764 RESID 225 (F): H 9.105 9.105 8.791 0.314 RESID 226 (M): N 126.209 126.209 127.662 -1.453 RESID 226 (M): HA 3.454 3.454 3.980 -0.526 RESID 226 (M): C 174.537 174.537 174.798 -0.261 RESID 226 (M): CA 57.597 57.597 56.426 1.171 RESID 226 (M): CB 29.459 29.459 30.407 -0.948 RESID 226 (M): H 9.028 9.028 8.564 0.464 RESID 227 (D): N 109.577 109.577 114.284 -4.707 RESID 227 (D): HA 4.153 4.153 4.389 -0.236 RESID 227 (D): C 174.977 174.977 175.523 -0.546 RESID 227 (D): CA 55.721 55.721 55.693 0.028 RESID 227 (D): CB 39.977 39.977 40.665 -0.688 RESID 227 (D): H 8.292 8.292 8.631 -0.339 RESID 228 (R): N 118.066 118.066 119.144 -1.078 RESID 228 (R): HA 4.593 4.593 4.755 -0.162 RESID 228 (R): C 173.905 173.905 175.036 -1.131 RESID 228 (R): CA 54.376 54.376 53.877 0.499 RESID 228 (R): CB 33.387 33.387 32.883 0.504 RESID 228 (R): H 7.610 7.610 7.432 0.178 RESID 229 (K): N 122.075 122.075 122.872 -0.797 RESID 229 (K): HA 4.249 4.249 3.722 0.527 RESID 229 (K): C 177.043 177.043 176.411 0.632 RESID 229 (K): CA 55.677 55.677 56.528 -0.851 RESID 229 (K): CB 32.146 32.146 31.189 0.958 RESID 229 (K): H 8.348 8.348 8.218 0.130 RESID 230 (I): N 123.183 123.183 121.673 1.510 RESID 230 (I): HA 4.786 4.786 4.039 0.747 RESID 230 (I): CA 61.410 61.410 61.654 -0.244 RESID 230 (I): CB 40.539 40.539 38.751 1.788 RESID 230 (I): H 8.741 8.741 8.194 0.547 RESID 231 (F): N 118.603 118.603 120.969 -2.366 RESID 231 (F): HA 5.678 5.678 5.299 0.379 RESID 231 (F): CA 54.470 54.470 56.424 -1.954 RESID 231 (F): CB 42.065 42.065 42.959 -0.894 RESID 231 (F): H 7.569 7.569 8.048 -0.479 RESID 232 (V): N 123.454 123.454 119.054 4.400 RESID 232 (V): HA 5.054 5.054 4.976 0.078 RESID 232 (V): C 174.146 174.146 174.757 -0.611 RESID 232 (V): CA 61.131 61.131 61.423 -0.292 RESID 232 (V): CB 35.551 35.551 35.591 -0.040 RESID 232 (V): H 9.221 9.221 9.621 -0.400 RESID 233 (R): N 122.519 122.519 125.688 -3.169 RESID 233 (R): HA 4.889 4.889 4.838 0.051 RESID 233 (R): C 174.750 174.750 175.191 -0.441 RESID 233 (R): CA 53.555 53.555 53.739 -0.184 RESID 233 (R): CB 34.467 34.467 33.652 0.815 RESID 233 (R): H 9.087 9.087 9.193 -0.106 RESID 234 (Q): N 120.888 120.888 123.520 -2.632 RESID 234 (Q): HA 4.275 4.275 4.172 0.103 RESID 234 (Q): C 175.617 175.617 174.798 0.819 RESID 234 (Q): CA 57.371 57.371 57.273 0.098 RESID 234 (Q): CB 29.362 29.362 29.641 -0.279 RESID 234 (Q): H 8.928 8.928 8.700 0.228 RESID 235 (D): N 124.925 124.925 124.411 0.514 RESID 235 (D): HA 4.835 4.835 4.828 0.007 RESID 235 (D): CA 53.813 53.813 53.235 0.578 RESID 235 (D): CB 41.617 41.617 43.761 -2.144 RESID 235 (D): H 8.277 8.277 8.273 0.004 N HA C CA CB H RESID 144 (A): 0.402 0.019 0.493 0.542 -0.001 0.158 RESID 145 (R): 0.542 0.129 1.572 -0.097 1.748 0.230 RESID 146 (E): 2.665 -0.037 0.256 0.030 -0.092 0.079 RESID 147 (L): -1.916 -0.402 0.445 1.476 -2.575 0.081 RESID 148 (D): 0.019 -0.400 1.877 -0.579 -0.714 -0.308 RESID 149 (S): 2.451 -0.055 2.518 1.122 -1.526 0.122 RESID 150 (T): 1.612 -0.246 1.506 0.809 -0.157 0.253 RESID 151 (Y): 1.222 -0.355 0.818 1.223 -1.950 -0.189 RESID 152 (E): 2.041 -0.430 1.087 0.741 -0.692 -0.460 RESID 153 (E): 1.428 -0.350 0.878 0.507 -1.158 -0.322 RESID 154 (K): -1.301 -0.350 0.921 0.337 -0.524 0.013 RESID 155 (V): 2.151 -0.337 0.882 0.846 -1.183 -0.131 RESID 156 (N): 1.876 -0.285 0.631 0.209 -2.118 0.043 RESID 157 (R): 0.567 -0.350 -1.567 -0.015 0.708 -0.580 RESID 158 (N): -0.387 -0.017 ----- -0.783 -1.229 -0.505 RESID 159 (Y): -5.289 ----- ----- -0.997 ----- -0.019 RESID 162 (S): ----- 0.713 -0.338 -0.872 1.561 ----- RESID 163 (I): -3.657 0.216 0.553 -0.666 -0.952 0.167 RESID 164 (F): -3.159 -0.241 0.200 0.649 -0.256 0.089 RESID 165 (V): -1.530 0.310 ----- -1.273 1.156 0.258 RESID 167 (N): ----- -0.554 -0.980 -0.127 0.786 ----- RESID 168 (L): -1.144 0.172 ----- -3.783 0.771 -0.189 RESID 169 (T): ----- -0.347 ----- -1.403 -0.458 ----- RESID 170 (Y): -2.908 ----- ----- -0.914 ----- -0.299 RESID 171 (D): -6.543 0.074 -0.209 -1.538 -0.411 -0.006 RESID 172 (S): 0.733 -0.200 2.168 1.175 0.761 -0.334 RESID 173 (T): 1.621 0.259 ----- -0.259 0.423 1.181 RESID 174 (P): ----- -0.576 0.435 1.172 -0.642 ----- RESID 175 (E): -0.052 -0.079 0.529 0.900 -0.683 -0.213 RESID 176 (D): -0.042 0.017 1.240 0.283 1.044 0.169 RESID 177 (L): -1.815 0.067 0.412 0.056 0.443 0.063 RESID 178 (T): 0.269 -0.322 0.481 -0.344 -0.217 0.420 RESID 179 (E): 1.039 -0.032 0.056 0.587 -0.295 0.524 RESID 180 (F): -1.417 0.299 1.051 -0.178 1.735 -0.276 RESID 181 (F): -4.049 -0.054 -0.263 1.636 -0.567 0.411 RESID 182 (S): 3.071 1.051 -0.552 1.141 0.812 0.008 RESID 183 (Q): -2.048 -0.034 0.656 -0.197 1.129 -0.469 RESID 184 (I): 0.392 -0.143 -1.907 -1.393 -1.728 -0.072 RESID 185 (G): -2.168 ----- -2.475 -0.395 ----- -0.310 RESID 186 (K): -3.880 -0.201 2.368 2.234 -2.667 0.201 RESID 187 (V): 0.552 0.247 0.108 -1.500 1.759 0.366 RESID 188 (V): 4.964 -0.525 0.275 1.514 0.088 0.372 RESID 189 (R): -4.938 -0.085 -1.718 0.110 -1.355 -0.356 RESID 190 (A): -1.933 -0.343 -1.013 0.542 1.093 -0.394 RESID 191 (D): -2.897 -0.120 -0.706 -0.894 0.764 0.146 RESID 192 (I): -3.015 0.041 0.708 -3.713 -1.979 -0.034 RESID 193 (I): 5.904 -0.105 ----- -1.015 -0.948 0.496 RESID 194 (T): -3.534 0.427 ----- -1.700 1.222 0.102 RESID 196 (R): ----- -0.680 ----- 0.624 -0.983 ----- RESID 197 (G): -4.072 ----- ----- 0.623 ----- 1.014 RESID 198 (H): 1.254 0.468 ----- -0.542 -0.698 -0.215 RESID 199 (H): ----- -0.502 ----- 1.405 3.986 ----- RESID 201 (G): ----- ----- 0.355 1.625 ----- ----- RESID 202 (M): -1.807 -0.162 -0.501 -0.984 -0.699 -0.288 RESID 203 (G): 1.434 ----- -2.099 1.058 ----- 0.354 RESID 204 (T): -5.554 0.070 0.277 -2.749 -0.477 0.438 RESID 205 (V): -2.230 -0.833 -1.534 0.286 -1.250 -1.173 RESID 206 (E): 5.519 -0.293 0.007 0.133 -0.789 -0.533 RESID 207 (F): 2.957 0.080 -2.023 1.347 -0.190 0.644 RESID 208 (T): -4.073 0.197 -0.343 -0.287 2.047 1.318 RESID 209 (N): -3.573 0.026 0.951 0.245 -0.044 -0.478 RESID 210 (S): -0.721 -0.388 3.352 2.069 -1.667 0.046 RESID 211 (D): 5.660 -0.280 2.514 2.088 -2.503 -0.310 RESID 212 (D): 0.452 -0.468 -1.390 -0.255 -1.912 -0.944 RESID 213 (V): 3.461 0.007 -0.292 1.416 0.412 -1.286 RESID 214 (D): -2.393 -0.073 1.341 0.181 -0.079 -0.319 RESID 215 (R): -0.548 -0.247 0.399 1.894 0.824 0.492 RESID 216 (A): -0.859 0.008 0.249 1.266 0.207 0.398 RESID 217 (I): -1.237 -0.404 0.548 0.909 1.397 0.618 RESID 218 (R): -3.475 0.080 1.090 0.380 0.360 0.303 RESID 219 (Q): 0.260 -0.141 2.137 1.984 0.208 0.626 RESID 220 (Y): -2.136 0.363 0.686 0.978 -0.993 0.615 RESID 221 (D): -1.319 0.248 0.845 1.752 0.733 0.061 RESID 222 (G): 4.983 ----- -0.763 1.188 ----- 0.379 RESID 223 (A): -1.966 0.163 -1.365 -0.445 1.359 0.352 RESID 224 (F): -7.192 0.717 0.287 -1.753 1.245 0.099 RESID 225 (F): -2.517 -0.071 -0.822 -1.824 -0.764 0.314 RESID 226 (M): -1.453 -0.526 -0.261 1.171 -0.948 0.464 RESID 227 (D): -4.707 -0.236 -0.546 0.028 -0.688 -0.339 RESID 228 (R): -1.078 -0.162 -1.131 0.499 0.504 0.178 RESID 229 (K): -0.797 0.527 0.632 -0.851 0.958 0.130 RESID 230 (I): 1.510 0.747 ----- -0.244 1.788 0.547 RESID 231 (F): -2.366 0.379 ----- -1.954 -0.894 -0.479 RESID 232 (V): 4.400 0.078 -0.611 -0.292 -0.040 -0.400 RESID 233 (R): -3.169 0.051 -0.441 -0.184 0.815 -0.106 RESID 234 (Q): -2.632 0.103 0.819 0.098 -0.279 0.228 RESID 235 (D): 0.514 0.007 ----- 0.578 -2.144 0.004 DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 80 Average Difference: 0.670 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 90 Average Difference: 0.062 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 72 Average Difference: -0.208 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 88 Average Difference: -0.086 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 81 Average Difference: 0.111 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 80 Average Difference: -0.041 +/- 0.453 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.593 -0.092 RESID 143 (S): C 174.327 174.327 172.327 2.000 RESID 143 (S): CA 58.230 58.230 58.415 -0.185 RESID 143 (S): CB 64.076 64.076 63.964 0.112 RESID 144 (A): N 126.127 126.127 124.432 1.695 RESID 144 (A): HA 4.328 4.328 4.585 -0.257 RESID 144 (A): C 177.793 177.793 175.723 2.070 RESID 144 (A): CA 52.733 52.733 51.679 1.054 RESID 144 (A): CB 19.039 19.039 20.495 -1.456 RESID 144 (A): H 8.521 8.521 8.432 0.089 RESID 145 (R): N 120.010 120.010 121.145 -1.135 RESID 145 (R): HA 4.279 4.279 4.423 -0.144 RESID 145 (R): C 176.435 176.435 175.899 0.536 RESID 145 (R): CA 56.209 56.209 56.287 -0.078 RESID 145 (R): CB 30.643 30.643 30.382 0.261 RESID 145 (R): H 8.298 8.298 8.480 -0.182 RESID 146 (E): N 121.796 121.796 121.964 -0.168 RESID 146 (E): HA 4.240 4.240 4.639 -0.399 RESID 146 (E): C 176.617 176.617 174.830 1.787 RESID 146 (E): CA 56.707 56.707 55.875 0.832 RESID 146 (E): CB 30.008 30.008 30.795 -0.787 RESID 146 (E): H 8.399 8.399 8.344 0.055 RESID 147 (L): N 122.268 122.268 119.019 3.249 RESID 147 (L): HA 4.316 4.316 5.075 -0.759 RESID 147 (L): C 177.156 177.156 174.743 2.413 RESID 147 (L): CA 55.213 55.213 54.174 1.039 RESID 147 (L): CB 42.229 42.229 44.189 -1.960 RESID 147 (L): H 8.219 8.219 8.958 -0.739 RESID 148 (D): N 120.880 120.880 119.195 1.685 RESID 148 (D): HA 4.631 4.631 5.248 -0.617 RESID 148 (D): C 176.572 176.572 174.448 2.124 RESID 148 (D): CA 54.369 54.369 53.737 0.632 RESID 148 (D): CB 41.162 41.162 43.488 -2.326 RESID 148 (D): H 8.262 8.262 9.209 -0.947 RESID 149 (S): N 116.535 116.535 115.496 1.039 RESID 149 (S): HA 4.478 4.478 4.835 -0.357 RESID 149 (S): C 174.960 174.960 172.642 2.318 RESID 149 (S): CA 58.794 58.794 58.370 0.424 RESID 149 (S): CB 63.605 63.605 64.251 -0.646 RESID 149 (S): H 8.301 8.301 8.647 -0.346 RESID 150 (T): N 115.401 115.401 114.857 0.544 RESID 150 (T): HA 4.288 4.288 4.589 -0.301 RESID 150 (T): C 174.560 174.560 173.145 1.415 RESID 150 (T): CA 62.479 62.479 62.290 0.189 RESID 150 (T): CB 69.582 69.582 69.790 -0.208 RESID 150 (T): H 8.226 8.226 8.256 -0.030 RESID 151 (Y): N 122.283 122.283 123.807 -1.524 RESID 151 (Y): HA 4.495 4.495 4.625 -0.130 RESID 151 (Y): C 175.600 175.600 175.420 0.180 RESID 151 (Y): CA 58.422 58.422 58.971 -0.549 RESID 151 (Y): CB 38.691 38.691 38.983 -0.292 RESID 151 (Y): H 8.087 8.087 8.445 -0.358 RESID 152 (E): N 122.693 122.693 126.328 -3.635 RESID 152 (E): HA 4.195 4.195 4.023 0.172 RESID 152 (E): C 175.991 175.991 174.109 1.882 RESID 152 (E): CA 56.443 56.443 55.946 0.497 RESID 152 (E): CB 30.559 30.559 31.122 -0.563 RESID 152 (E): H 8.140 8.140 8.230 -0.090 RESID 153 (E): N 122.225 122.225 123.621 -1.396 RESID 153 (E): HA 4.184 4.184 4.415 -0.231 RESID 153 (E): C 176.501 176.501 175.459 1.042 RESID 153 (E): CA 56.672 56.672 55.805 0.867 RESID 153 (E): CB 30.187 30.187 31.153 -0.966 RESID 153 (E): H 8.280 8.280 8.187 0.093 RESID 154 (K): N 122.537 122.537 124.126 -1.589 RESID 154 (K): HA 4.298 4.298 4.528 -0.230 RESID 154 (K): C 176.541 176.541 175.386 1.155 RESID 154 (K): CA 56.317 56.317 55.897 0.420 RESID 154 (K): CB 32.681 32.681 33.143 -0.462 RESID 154 (K): H 8.311 8.311 8.380 -0.069 RESID 155 (V): N 120.637 120.637 115.424 5.213 RESID 155 (V): HA 4.062 4.062 4.235 -0.173 RESID 155 (V): C 175.756 175.756 174.037 1.719 RESID 155 (V): CA 62.132 62.132 60.657 1.475 RESID 155 (V): CB 32.845 32.845 33.598 -0.753 RESID 155 (V): H 8.032 8.032 7.959 0.073 RESID 156 (N): N 122.651 122.651 118.322 4.329 RESID 156 (N): HA 4.679 4.679 4.564 0.115 RESID 156 (N): C 174.685 174.685 173.847 0.838 RESID 156 (N): CA 53.049 53.049 52.409 0.640 RESID 156 (N): CB 38.609 38.609 40.176 -1.567 RESID 156 (N): H 8.477 8.477 8.257 0.220 RESID 157 (R): N 121.783 121.783 122.644 -0.861 RESID 157 (R): HA 4.212 4.212 4.595 -0.383 RESID 157 (R): C 174.940 174.940 175.088 -0.148 RESID 157 (R): CA 55.596 55.596 55.499 0.097 RESID 157 (R): CB 31.312 31.312 31.329 -0.017 RESID 157 (R): H 8.023 8.023 8.528 -0.505 RESID 158 (N): N 120.594 120.594 121.137 -0.543 RESID 158 (N): HA 4.675 4.675 4.801 -0.126 RESID 158 (N): CA 52.438 52.438 52.856 -0.418 RESID 158 (N): CB 38.000 38.000 40.698 -2.698 RESID 158 (N): H 8.405 8.405 8.403 0.002 RESID 159 (Y): N 113.919 113.919 120.361 -6.442 RESID 159 (Y): CA 57.472 57.472 56.315 1.157 RESID 159 (Y): H 7.781 7.781 8.427 -0.646 RESID 162 (S): HA 5.914 5.914 5.376 0.538 RESID 162 (S): C 173.659 173.659 172.362 1.297 RESID 162 (S): CA 57.360 57.360 57.740 -0.380 RESID 162 (S): CB 65.974 65.974 66.883 -0.909 RESID 163 (I): N 113.537 113.537 117.385 -3.848 RESID 163 (I): HA 5.049 5.049 4.713 0.336 RESID 163 (I): C 173.998 173.998 173.519 0.479 RESID 163 (I): CA 59.035 59.035 59.485 -0.450 RESID 163 (I): CB 40.642 40.642 41.413 -0.771 RESID 163 (I): H 8.975 8.975 8.982 -0.007 RESID 164 (F): N 123.425 123.425 124.643 -1.218 RESID 164 (F): HA 4.933 4.933 5.340 -0.407 RESID 164 (F): C 173.607 173.607 173.464 0.143 RESID 164 (F): CA 56.523 56.523 55.726 0.797 RESID 164 (F): CB 42.209 42.209 42.553 -0.344 RESID 164 (F): H 9.243 9.243 8.054 1.189 RESID 165 (V): N 125.968 125.968 125.813 0.155 RESID 165 (V): HA 5.045 5.045 4.635 0.410 RESID 165 (V): CA 59.252 59.252 60.104 -0.852 RESID 165 (V): CB 34.104 34.104 34.559 -0.455 RESID 165 (V): H 8.579 8.579 8.247 0.332 RESID 167 (N): HA 4.417 4.417 4.464 -0.047 RESID 167 (N): C 175.016 175.016 176.379 -1.363 RESID 167 (N): CA 53.515 53.515 53.927 -0.412 RESID 167 (N): CB 37.868 37.868 38.622 -0.754 RESID 168 (L): N 113.899 113.899 115.274 -1.375 RESID 168 (L): HA 4.268 4.268 3.794 0.474 RESID 168 (L): CA 52.958 52.958 57.129 -4.171 RESID 168 (L): CB 43.094 43.094 40.397 2.697 RESID 168 (L): H 7.656 7.656 8.239 -0.583 RESID 169 (T): HA 3.961 3.961 4.419 -0.458 RESID 169 (T): CA 60.918 60.918 60.256 0.662 RESID 169 (T): CB 69.187 69.187 71.430 -2.243 RESID 170 (Y): N 120.291 120.291 121.005 -0.714 RESID 170 (Y): CA 57.571 57.571 61.246 -3.675 RESID 170 (Y): H 8.350 8.350 8.473 -0.123 RESID 171 (D): N 114.303 114.303 114.867 -0.564 RESID 171 (D): HA 4.665 4.665 4.658 0.007 RESID 171 (D): C 176.165 176.165 176.530 -0.365 RESID 171 (D): CA 53.828 53.828 53.895 -0.067 RESID 171 (D): CB 40.825 40.825 40.533 0.292 RESID 171 (D): H 7.581 7.581 8.307 -0.726 RESID 172 (S): N 116.157 116.157 118.140 -1.983 RESID 172 (S): HA 4.380 4.380 4.443 -0.063 RESID 172 (S): C 175.420 175.420 174.372 1.048 RESID 172 (S): CA 58.924 58.924 59.585 -0.661 RESID 172 (S): CB 64.675 64.675 64.753 -0.078 RESID 172 (S): H 7.221 7.221 7.666 -0.445 RESID 173 (T): N 113.964 113.964 109.380 4.584 RESID 173 (T): HA 5.038 5.038 4.798 0.240 RESID 173 (T): CA 59.237 59.237 59.338 -0.101 RESID 173 (T): CB 70.154 70.154 70.700 -0.546 RESID 173 (T): H 9.254 9.254 8.268 0.986 RESID 174 (P): HA 3.965 3.965 4.535 -0.570 RESID 174 (P): C 178.990 178.990 178.472 0.518 RESID 174 (P): CA 65.827 65.827 64.570 1.256 RESID 174 (P): CB 31.547 31.547 32.234 -0.687 RESID 175 (E): N 119.405 119.405 120.207 -0.802 RESID 175 (E): HA 4.016 4.016 4.087 -0.071 RESID 175 (E): C 178.932 178.932 177.952 0.980 RESID 175 (E): CA 60.933 60.933 59.635 1.298 RESID 175 (E): CB 28.356 28.356 29.100 -0.744 RESID 175 (E): H 8.692 8.692 8.961 -0.269 RESID 176 (D): N 120.845 120.845 119.622 1.223 RESID 176 (D): HA 4.492 4.492 4.514 -0.022 RESID 176 (D): C 179.823 179.823 178.943 0.880 RESID 176 (D): CA 57.793 57.793 57.318 0.475 RESID 176 (D): CB 41.541 41.541 40.812 0.730 RESID 176 (D): H 7.939 7.939 7.752 0.187 RESID 177 (L): N 118.240 118.240 120.003 -1.763 RESID 177 (L): HA 4.059 4.059 4.009 0.050 RESID 177 (L): C 178.793 178.793 179.012 -0.219 RESID 177 (L): CA 57.995 57.995 57.796 0.199 RESID 177 (L): CB 42.415 42.415 41.844 0.571 RESID 177 (L): H 7.603 7.603 7.472 0.131 RESID 178 (T): N 116.861 116.861 116.436 0.425 RESID 178 (T): HA 3.686 3.686 3.945 -0.259 RESID 178 (T): C 176.966 176.966 176.557 0.409 RESID 178 (T): CA 67.701 67.701 67.382 0.319 RESID 178 (T): CB 68.226 68.226 68.302 -0.076 RESID 178 (T): H 8.617 8.617 8.047 0.570 RESID 179 (E): N 123.029 123.029 121.894 1.135 RESID 179 (E): HA 4.015 4.015 4.088 -0.073 RESID 179 (E): C 178.447 178.447 178.368 0.079 RESID 179 (E): CA 59.742 59.742 59.217 0.525 RESID 179 (E): CB 29.412 29.412 29.503 -0.090 RESID 179 (E): H 8.356 8.356 8.056 0.300 RESID 180 (F): N 118.665 118.665 119.524 -0.859 RESID 180 (F): HA 4.255 4.255 4.048 0.207 RESID 180 (F): C 178.367 178.367 177.210 1.157 RESID 180 (F): CA 61.118 61.118 61.093 0.025 RESID 180 (F): CB 40.514 40.514 38.927 1.587 RESID 180 (F): H 7.705 7.705 7.749 -0.044 RESID 181 (F): N 113.185 113.185 117.796 -4.611 RESID 181 (F): HA 4.092 4.092 4.029 0.063 RESID 181 (F): C 177.234 177.234 178.080 -0.846 RESID 181 (F): CA 62.747 62.747 61.148 1.599 RESID 181 (F): CB 38.034 38.034 39.030 -0.996 RESID 181 (F): H 8.564 8.564 8.639 -0.075 RESID 182 (S): N 117.147 117.147 114.641 2.506 RESID 182 (S): HA 5.255 5.255 4.585 0.670 RESID 182 (S): C 174.694 174.694 176.718 -2.024 RESID 182 (S): CA 61.462 61.462 59.629 1.833 RESID 182 (S): CB 63.172 63.172 62.471 0.701 RESID 182 (S): H 8.077 8.077 8.374 -0.297 RESID 183 (Q): N 117.568 117.568 121.267 -3.699 RESID 183 (Q): HA 4.062 4.062 4.162 -0.100 RESID 183 (Q): C 177.453 177.453 177.320 0.133 RESID 183 (Q): CA 58.019 58.019 58.311 -0.292 RESID 183 (Q): CB 29.984 29.984 28.663 1.321 RESID 183 (Q): H 7.163 7.163 7.658 -0.495 RESID 184 (I): N 117.195 117.195 117.068 0.127 RESID 184 (I): HA 4.021 4.021 4.121 -0.100 RESID 184 (I): C 175.303 175.303 176.910 -1.607 RESID 184 (I): CA 60.093 60.093 61.782 -1.689 RESID 184 (I): CB 37.043 37.043 38.138 -1.095 RESID 184 (I): H 7.761 7.761 7.719 0.042 RESID 185 (G): N 105.572 105.572 107.207 -1.635 RESID 185 (G): C 170.411 170.411 172.703 -2.292 RESID 185 (G): CA 44.473 44.473 44.524 -0.051 RESID 185 (G): H 7.329 7.329 7.303 0.026 RESID 186 (K): N 117.731 117.731 121.692 -3.961 RESID 186 (K): HA 4.191 4.191 4.144 0.047 RESID 186 (K): C 176.635 176.635 176.115 0.520 RESID 186 (K): CA 57.459 57.459 56.894 0.565 RESID 186 (K): CB 32.474 32.474 32.275 0.199 RESID 186 (K): H 8.296 8.296 8.503 -0.207 RESID 187 (V): N 127.649 127.649 125.263 2.386 RESID 187 (V): HA 4.080 4.080 3.445 0.635 RESID 187 (V): C 176.724 176.724 176.141 0.583 RESID 187 (V): CA 61.686 61.686 63.743 -2.057 RESID 187 (V): CB 33.542 33.542 31.702 1.840 RESID 187 (V): H 8.725 8.725 8.102 0.623 RESID 188 (V): N 128.482 128.482 123.217 5.265 RESID 188 (V): HA 3.724 3.724 4.236 -0.512 RESID 188 (V): C 176.170 176.170 175.834 0.336 RESID 188 (V): CA 64.359 64.359 62.560 1.798 RESID 188 (V): CB 32.817 32.817 32.656 0.161 RESID 188 (V): H 9.224 9.224 8.748 0.476 RESID 189 (R): N 114.691 114.691 120.079 -5.388 RESID 189 (R): HA 4.453 4.453 4.409 0.044 RESID 189 (R): C 172.118 172.118 173.803 -1.685 RESID 189 (R): CA 55.276 55.276 56.113 -0.837 RESID 189 (R): CB 32.400 32.400 32.507 -0.107 RESID 189 (R): H 7.221 7.221 7.670 -0.449 RESID 190 (A): N 123.740 123.740 128.970 -5.230 RESID 190 (A): HA 5.090 5.090 4.921 0.169 RESID 190 (A): C 174.812 174.812 175.939 -1.127 RESID 190 (A): CA 50.800 50.800 50.512 0.288 RESID 190 (A): CB 23.453 23.453 20.785 2.668 RESID 190 (A): H 8.126 8.126 8.623 -0.497 RESID 191 (D): N 117.983 117.983 120.629 -2.646 RESID 191 (D): HA 4.951 4.951 4.905 0.046 RESID 191 (D): C 174.117 174.117 174.977 -0.860 RESID 191 (D): CA 53.379 53.379 54.282 -0.903 RESID 191 (D): CB 45.467 45.467 43.416 2.051 RESID 191 (D): H 8.810 8.810 8.622 0.188 RESID 192 (I): N 119.482 119.482 124.761 -5.279 RESID 192 (I): HA 4.363 4.363 4.361 0.002 RESID 192 (I): C 176.289 176.289 175.396 0.893 RESID 192 (I): CA 57.758 57.758 61.304 -3.546 RESID 192 (I): CB 37.752 37.752 40.529 -2.777 RESID 192 (I): H 8.420 8.420 8.214 0.206 RESID 193 (I): N 128.031 128.031 120.492 7.539 RESID 193 (I): HA 4.103 4.103 3.964 0.139 RESID 193 (I): CA 61.236 61.236 62.151 -0.915 RESID 193 (I): CB 37.317 37.317 37.420 -0.103 RESID 193 (I): H 8.395 8.395 7.630 0.765 RESID 194 (T): N 117.495 117.495 122.165 -4.670 RESID 194 (T): HA 5.051 5.051 4.451 0.600 RESID 194 (T): CA 59.175 59.175 61.158 -1.983 RESID 194 (T): CB 71.949 71.949 69.919 2.030 RESID 194 (T): H 8.088 8.088 7.957 0.131 RESID 196 (R): HA 3.921 3.921 4.231 -0.310 RESID 196 (R): CA 56.997 56.997 56.788 0.209 RESID 196 (R): CB 30.689 30.689 30.696 -0.007 RESID 197 (G): N 103.986 103.986 106.718 -2.732 RESID 197 (G): CA 45.040 45.040 44.324 0.716 RESID 197 (G): H 8.647 8.647 7.975 0.672 RESID 198 (H): N 118.778 118.778 124.282 -5.504 RESID 198 (H): HA 4.805 4.805 4.759 0.046 RESID 198 (H): CA 54.562 54.562 55.486 -0.924 RESID 198 (H): CB 30.115 30.115 28.955 1.160 RESID 198 (H): H 8.028 8.028 8.638 -0.610 RESID 199 (H): HA 4.110 4.110 5.075 -0.965 RESID 199 (H): CA 57.666 57.666 56.127 1.539 RESID 199 (H): CB 32.477 32.477 30.832 1.645 RESID 201 (G): C 173.435 173.435 174.324 -0.889 RESID 201 (G): CA 46.908 46.908 45.843 1.065 RESID 202 (M): N 114.795 114.795 121.789 -6.994 RESID 202 (M): HA 5.253 5.253 4.425 0.828 RESID 202 (M): C 174.086 174.086 176.375 -2.289 RESID 202 (M): CA 53.424 53.424 56.066 -2.642 RESID 202 (M): CB 37.414 37.414 32.691 4.723 RESID 202 (M): H 7.381 7.381 7.805 -0.424 RESID 203 (G): N 108.519 108.519 108.437 0.082 RESID 203 (G): C 169.939 169.939 172.405 -2.466 RESID 203 (G): CA 45.516 45.516 45.679 -0.163 RESID 203 (G): H 8.930 8.930 8.383 0.547 RESID 204 (T): N 109.307 109.307 112.257 -2.950 RESID 204 (T): HA 5.363 5.363 5.378 -0.015 RESID 204 (T): C 173.412 173.412 172.982 0.430 RESID 204 (T): CA 59.086 59.086 60.428 -1.341 RESID 204 (T): CB 72.233 72.233 72.677 -0.444 RESID 204 (T): H 8.878 8.878 8.951 -0.073 RESID 205 (V): N 119.920 119.920 119.681 0.239 RESID 205 (V): HA 4.198 4.198 4.788 -0.590 RESID 205 (V): C 172.536 172.536 174.266 -1.730 RESID 205 (V): CA 61.308 61.308 61.330 -0.022 RESID 205 (V): CB 34.756 34.756 35.788 -1.032 RESID 205 (V): H 8.039 8.039 9.038 -0.999 RESID 206 (E): N 127.799 127.799 123.534 4.265 RESID 206 (E): HA 4.731 4.731 5.144 -0.413 RESID 206 (E): C 175.324 175.324 175.369 -0.045 RESID 206 (E): CA 54.943 54.943 54.948 -0.005 RESID 206 (E): CB 32.595 32.595 32.758 -0.163 RESID 206 (E): H 8.622 8.622 8.892 -0.270 RESID 207 (F): N 125.872 125.872 123.616 2.256 RESID 207 (F): HA 5.411 5.411 5.368 0.043 RESID 207 (F): C 175.340 175.340 177.247 -1.907 RESID 207 (F): CA 57.473 57.473 55.912 1.561 RESID 207 (F): CB 41.255 41.255 41.931 -0.676 RESID 207 (F): H 9.010 9.010 9.219 -0.209 RESID 208 (T): N 109.186 109.186 111.711 -2.525 RESID 208 (T): HA 4.275 4.275 4.276 -0.001 RESID 208 (T): C 174.237 174.237 174.277 -0.040 RESID 208 (T): CA 63.173 63.173 62.637 0.536 RESID 208 (T): CB 70.987 70.987 69.223 1.764 RESID 208 (T): H 9.736 9.736 8.496 1.240 RESID 209 (N): N 114.673 114.673 118.603 -3.930 RESID 209 (N): HA 4.836 4.836 4.943 -0.107 RESID 209 (N): C 174.245 174.245 174.570 -0.325 RESID 209 (N): CA 52.944 52.944 52.654 0.290 RESID 209 (N): CB 41.333 41.333 42.368 -1.035 RESID 209 (N): H 7.654 7.654 7.932 -0.278 RESID 210 (S): N 113.247 113.247 113.587 -0.340 RESID 210 (S): HA 4.286 4.286 4.533 -0.247 RESID 210 (S): C 176.809 176.809 174.380 2.429 RESID 210 (S): CA 60.490 60.490 59.369 1.121 RESID 210 (S): CB 63.283 63.283 63.449 -0.166 RESID 210 (S): H 8.607 8.607 8.714 -0.107 RESID 211 (D): N 127.074 127.074 120.104 6.970 RESID 211 (D): HA 4.487 4.487 4.571 -0.084 RESID 211 (D): C 178.971 178.971 177.320 1.651 RESID 211 (D): CA 57.524 57.524 55.374 2.150 RESID 211 (D): CB 40.017 40.017 41.181 -1.164 RESID 211 (D): H 8.430 8.430 8.022 0.408 RESID 212 (D): N 121.159 121.159 120.831 0.328 RESID 212 (D): HA 4.016 4.016 4.470 -0.454 RESID 212 (D): C 176.930 176.930 177.996 -1.066 RESID 212 (D): CA 57.047 57.047 56.940 0.107 RESID 212 (D): CB 39.207 39.207 40.286 -1.079 RESID 212 (D): H 8.048 8.048 8.678 -0.630 RESID 213 (V): N 118.979 118.979 114.176 4.803 RESID 213 (V): HA 3.256 3.256 3.121 0.135 RESID 213 (V): C 176.598 176.598 177.329 -0.731 RESID 213 (V): CA 66.634 66.634 64.357 2.277 RESID 213 (V): CB 31.517 31.517 30.799 0.718 RESID 213 (V): H 6.408 6.408 7.555 -1.147 RESID 214 (D): N 117.618 117.618 120.226 -2.608 RESID 214 (D): HA 4.322 4.322 4.423 -0.101 RESID 214 (D): C 179.051 179.051 177.998 1.053 RESID 214 (D): CA 57.621 57.621 57.154 0.467 RESID 214 (D): CB 41.161 41.161 41.188 -0.027 RESID 214 (D): H 7.252 7.252 7.687 -0.435 RESID 215 (R): N 118.058 118.058 119.211 -1.153 RESID 215 (R): HA 3.874 3.874 3.966 -0.092 RESID 215 (R): C 178.080 178.080 177.660 0.420 RESID 215 (R): CA 59.778 59.778 58.719 1.059 RESID 215 (R): CB 30.535 30.535 30.009 0.526 RESID 215 (R): H 8.050 8.050 7.446 0.604 RESID 216 (A): N 121.746 121.746 121.565 0.181 RESID 216 (A): HA 4.028 4.028 3.966 0.062 RESID 216 (A): C 179.582 179.582 179.454 0.128 RESID 216 (A): CA 55.679 55.679 54.851 0.828 RESID 216 (A): CB 19.163 19.163 19.057 0.106 RESID 216 (A): H 8.374 8.374 7.860 0.514 RESID 217 (I): N 118.266 118.266 119.375 -1.109 RESID 217 (I): HA 3.489 3.489 3.965 -0.476 RESID 217 (I): C 178.360 178.360 177.965 0.395 RESID 217 (I): CA 65.847 65.847 64.413 1.434 RESID 217 (I): CB 39.227 39.227 37.810 1.417 RESID 217 (I): H 8.091 8.091 7.450 0.641 RESID 218 (R): N 117.035 117.035 118.510 -1.475 RESID 218 (R): HA 4.056 4.056 4.122 -0.066 RESID 218 (R): C 178.981 178.981 177.085 1.896 RESID 218 (R): CA 59.290 59.290 57.483 1.807 RESID 218 (R): CB 30.460 30.460 28.966 1.494 RESID 218 (R): H 8.051 8.051 7.866 0.185 RESID 219 (Q): N 114.358 114.358 113.858 0.500 RESID 219 (Q): HA 4.101 4.101 4.416 -0.315 RESID 219 (Q): C 178.066 178.066 175.364 2.702 RESID 219 (Q): CA 57.782 57.782 55.889 1.893 RESID 219 (Q): CB 29.583 29.583 29.828 -0.245 RESID 219 (Q): H 8.363 8.363 7.866 0.497 RESID 220 (Y): N 113.777 113.777 118.847 -5.070 RESID 220 (Y): HA 5.085 5.085 4.754 0.331 RESID 220 (Y): C 176.227 176.227 175.039 1.188 RESID 220 (Y): CA 57.580 57.580 56.927 0.653 RESID 220 (Y): CB 39.516 39.516 40.308 -0.792 RESID 220 (Y): H 8.256 8.256 7.762 0.494 RESID 221 (D): N 119.689 119.689 120.757 -1.068 RESID 221 (D): HA 4.682 4.682 4.490 0.192 RESID 221 (D): C 178.120 178.120 177.238 0.882 RESID 221 (D): CA 58.312 58.312 56.421 1.891 RESID 221 (D): CB 41.692 41.692 41.043 0.649 RESID 221 (D): H 8.092 8.092 7.693 0.399 RESID 222 (G): N 118.502 118.502 113.415 5.087 RESID 222 (G): C 173.383 173.383 174.123 -0.740 RESID 222 (G): CA 46.114 46.114 44.901 1.213 RESID 222 (G): H 8.719 8.719 7.874 0.845 RESID 223 (A): N 123.071 123.071 124.802 -1.731 RESID 223 (A): HA 4.477 4.477 4.323 0.154 RESID 223 (A): C 175.418 175.418 177.202 -1.784 RESID 223 (A): CA 51.387 51.387 51.954 -0.567 RESID 223 (A): CB 20.259 20.259 18.908 1.351 RESID 223 (A): H 7.985 7.985 7.647 0.338 RESID 224 (F): N 116.971 116.971 123.993 -7.022 RESID 224 (F): HA 4.992 4.992 4.202 0.790 RESID 224 (F): C 175.993 175.993 175.454 0.539 RESID 224 (F): CA 58.217 58.217 60.239 -2.022 RESID 224 (F): CB 40.100 40.100 38.917 1.183 RESID 224 (F): H 8.447 8.447 8.275 0.172 RESID 225 (F): N 125.180 125.180 125.809 -0.629 RESID 225 (F): HA 4.493 4.493 4.630 -0.137 RESID 225 (F): C 174.544 174.544 175.251 -0.707 RESID 225 (F): CA 56.139 56.139 57.780 -1.641 RESID 225 (F): CB 40.938 40.938 42.041 -1.103 RESID 225 (F): H 9.105 9.105 8.788 0.317 RESID 226 (M): N 126.209 126.209 124.052 2.157 RESID 226 (M): HA 3.454 3.454 3.995 -0.541 RESID 226 (M): C 174.537 174.537 174.661 -0.124 RESID 226 (M): CA 57.597 57.597 56.262 1.335 RESID 226 (M): CB 29.459 29.459 31.473 -2.014 RESID 226 (M): H 9.028 9.028 8.607 0.421 RESID 227 (D): N 109.577 109.577 114.130 -4.553 RESID 227 (D): HA 4.153 4.153 4.466 -0.313 RESID 227 (D): C 174.977 174.977 175.057 -0.080 RESID 227 (D): CA 55.721 55.721 55.363 0.358 RESID 227 (D): CB 39.977 39.977 40.770 -0.793 RESID 227 (D): H 8.292 8.292 8.598 -0.306 RESID 228 (R): N 118.066 118.066 118.898 -0.832 RESID 228 (R): HA 4.593 4.593 4.775 -0.182 RESID 228 (R): C 173.905 173.905 175.279 -1.374 RESID 228 (R): CA 54.376 54.376 53.833 0.543 RESID 228 (R): CB 33.387 33.387 33.041 0.346 RESID 228 (R): H 7.610 7.610 7.561 0.049 RESID 229 (K): N 122.075 122.075 122.888 -0.813 RESID 229 (K): HA 4.249 4.249 3.692 0.557 RESID 229 (K): C 177.043 177.043 176.264 0.779 RESID 229 (K): CA 55.677 55.677 56.275 -0.598 RESID 229 (K): CB 32.146 32.146 31.131 1.015 RESID 229 (K): H 8.348 8.348 8.216 0.132 RESID 230 (I): N 123.183 123.183 122.814 0.369 RESID 230 (I): HA 4.786 4.786 3.903 0.883 RESID 230 (I): CA 61.410 61.410 61.115 0.295 RESID 230 (I): CB 40.539 40.539 38.546 1.993 RESID 230 (I): H 8.741 8.741 7.283 1.458 RESID 231 (F): N 118.603 118.603 122.754 -4.151 RESID 231 (F): HA 5.678 5.678 5.354 0.324 RESID 231 (F): CA 54.470 54.470 56.513 -2.043 RESID 231 (F): CB 42.065 42.065 42.986 -0.921 RESID 231 (F): H 7.569 7.569 8.176 -0.607 RESID 232 (V): N 123.454 123.454 120.173 3.281 RESID 232 (V): HA 5.054 5.054 4.743 0.311 RESID 232 (V): C 174.146 174.146 174.326 -0.180 RESID 232 (V): CA 61.131 61.131 60.958 0.173 RESID 232 (V): CB 35.551 35.551 36.050 -0.499 RESID 232 (V): H 9.221 9.221 9.659 -0.438 RESID 233 (R): N 122.519 122.519 128.182 -5.663 RESID 233 (R): HA 4.889 4.889 4.684 0.205 RESID 233 (R): C 174.750 174.750 175.374 -0.624 RESID 233 (R): CA 53.555 53.555 54.793 -1.238 RESID 233 (R): CB 34.467 34.467 31.436 3.031 RESID 233 (R): H 9.087 9.087 8.729 0.358 RESID 234 (Q): N 120.888 120.888 123.716 -2.828 RESID 234 (Q): HA 4.275 4.275 4.377 -0.102 RESID 234 (Q): C 175.617 175.617 175.396 0.221 RESID 234 (Q): CA 57.371 57.371 55.329 2.042 RESID 234 (Q): CB 29.362 29.362 30.910 -1.548 RESID 234 (Q): H 8.928 8.928 8.699 0.229 RESID 235 (D): N 124.925 124.925 121.332 3.593 RESID 235 (D): HA 4.835 4.835 4.649 0.186 RESID 235 (D): CA 53.813 53.813 53.973 -0.160 RESID 235 (D): CB 41.617 41.617 41.471 0.146 RESID 235 (D): H 8.277 8.277 8.427 -0.150 N HA C CA CB H RESID 144 (A): 1.695 -0.257 2.070 1.054 -1.456 0.089 RESID 145 (R): -1.135 -0.144 0.536 -0.078 0.261 -0.182 RESID 146 (E): -0.168 -0.399 1.787 0.832 -0.787 0.055 RESID 147 (L): 3.249 -0.759 2.413 1.039 -1.960 -0.739 RESID 148 (D): 1.685 -0.617 2.124 0.632 -2.326 -0.947 RESID 149 (S): 1.039 -0.357 2.318 0.424 -0.646 -0.346 RESID 150 (T): 0.544 -0.301 1.415 0.189 -0.208 -0.030 RESID 151 (Y): -1.524 -0.130 0.180 -0.549 -0.292 -0.358 RESID 152 (E): -3.635 0.172 1.882 0.497 -0.563 -0.090 RESID 153 (E): -1.396 -0.231 1.042 0.867 -0.966 0.093 RESID 154 (K): -1.589 -0.230 1.155 0.420 -0.462 -0.069 RESID 155 (V): 5.213 -0.173 1.719 1.475 -0.753 0.073 RESID 156 (N): 4.329 0.115 0.838 0.640 -1.567 0.220 RESID 157 (R): -0.861 -0.383 -0.148 0.097 -0.017 -0.505 RESID 158 (N): -0.543 -0.126 ----- -0.418 -2.698 0.002 RESID 159 (Y): -6.442 ----- ----- 1.157 ----- -0.646 RESID 162 (S): ----- 0.538 1.297 -0.380 -0.909 ----- RESID 163 (I): -3.848 0.336 0.479 -0.450 -0.771 -0.007 RESID 164 (F): -1.218 -0.407 0.143 0.797 -0.344 1.189 RESID 165 (V): 0.155 0.410 ----- -0.852 -0.455 0.332 RESID 167 (N): ----- -0.047 -1.363 -0.412 -0.754 ----- RESID 168 (L): -1.375 0.474 ----- -4.171 2.697 -0.583 RESID 169 (T): ----- -0.458 ----- 0.662 -2.243 ----- RESID 170 (Y): -0.714 ----- ----- -3.675 ----- -0.123 RESID 171 (D): -0.564 0.007 -0.365 -0.067 0.292 -0.726 RESID 172 (S): -1.983 -0.063 1.048 -0.661 -0.078 -0.445 RESID 173 (T): 4.584 0.240 ----- -0.101 -0.546 0.986 RESID 174 (P): ----- -0.570 0.518 1.256 -0.687 ----- RESID 175 (E): -0.802 -0.071 0.980 1.298 -0.744 -0.269 RESID 176 (D): 1.223 -0.022 0.880 0.475 0.730 0.187 RESID 177 (L): -1.763 0.050 -0.219 0.199 0.571 0.131 RESID 178 (T): 0.425 -0.259 0.409 0.319 -0.076 0.570 RESID 179 (E): 1.135 -0.073 0.079 0.525 -0.090 0.300 RESID 180 (F): -0.859 0.207 1.157 0.025 1.587 -0.044 RESID 181 (F): -4.611 0.063 -0.846 1.599 -0.996 -0.075 RESID 182 (S): 2.506 0.670 -2.024 1.833 0.701 -0.297 RESID 183 (Q): -3.699 -0.100 0.133 -0.292 1.321 -0.495 RESID 184 (I): 0.127 -0.100 -1.607 -1.689 -1.095 0.042 RESID 185 (G): -1.635 ----- -2.292 -0.051 ----- 0.026 RESID 186 (K): -3.961 0.047 0.520 0.565 0.199 -0.207 RESID 187 (V): 2.386 0.635 0.583 -2.057 1.840 0.623 RESID 188 (V): 5.265 -0.512 0.336 1.798 0.161 0.476 RESID 189 (R): -5.388 0.044 -1.685 -0.837 -0.107 -0.449 RESID 190 (A): -5.230 0.169 -1.127 0.288 2.668 -0.497 RESID 191 (D): -2.646 0.046 -0.860 -0.903 2.051 0.188 RESID 192 (I): -5.279 0.002 0.893 -3.546 -2.777 0.206 RESID 193 (I): 7.539 0.139 ----- -0.915 -0.103 0.765 RESID 194 (T): -4.670 0.600 ----- -1.983 2.030 0.131 RESID 196 (R): ----- -0.310 ----- 0.209 -0.007 ----- RESID 197 (G): -2.732 ----- ----- 0.716 ----- 0.672 RESID 198 (H): -5.504 0.046 ----- -0.924 1.160 -0.610 RESID 199 (H): ----- -0.965 ----- 1.539 1.645 ----- RESID 201 (G): ----- ----- -0.889 1.065 ----- ----- RESID 202 (M): -6.994 0.828 -2.289 -2.642 4.723 -0.424 RESID 203 (G): 0.082 ----- -2.466 -0.163 ----- 0.547 RESID 204 (T): -2.950 -0.015 0.430 -1.341 -0.444 -0.073 RESID 205 (V): 0.239 -0.590 -1.730 -0.022 -1.032 -0.999 RESID 206 (E): 4.265 -0.413 -0.045 -0.005 -0.163 -0.270 RESID 207 (F): 2.256 0.043 -1.907 1.561 -0.676 -0.209 RESID 208 (T): -2.525 -0.001 -0.040 0.536 1.764 1.240 RESID 209 (N): -3.930 -0.107 -0.325 0.290 -1.035 -0.278 RESID 210 (S): -0.340 -0.247 2.429 1.121 -0.166 -0.107 RESID 211 (D): 6.970 -0.084 1.651 2.150 -1.164 0.408 RESID 212 (D): 0.328 -0.454 -1.066 0.107 -1.079 -0.630 RESID 213 (V): 4.803 0.135 -0.731 2.277 0.718 -1.147 RESID 214 (D): -2.608 -0.101 1.053 0.467 -0.027 -0.435 RESID 215 (R): -1.153 -0.092 0.420 1.059 0.526 0.604 RESID 216 (A): 0.181 0.062 0.128 0.828 0.106 0.514 RESID 217 (I): -1.109 -0.476 0.395 1.434 1.417 0.641 RESID 218 (R): -1.475 -0.066 1.896 1.807 1.494 0.185 RESID 219 (Q): 0.500 -0.315 2.702 1.893 -0.245 0.497 RESID 220 (Y): -5.070 0.331 1.188 0.653 -0.792 0.494 RESID 221 (D): -1.068 0.192 0.882 1.891 0.649 0.399 RESID 222 (G): 5.087 ----- -0.740 1.213 ----- 0.845 RESID 223 (A): -1.731 0.154 -1.784 -0.567 1.351 0.338 RESID 224 (F): -7.022 0.790 0.539 -2.022 1.183 0.172 RESID 225 (F): -0.629 -0.137 -0.707 -1.641 -1.103 0.317 RESID 226 (M): 2.157 -0.541 -0.124 1.335 -2.014 0.421 RESID 227 (D): -4.553 -0.313 -0.080 0.358 -0.793 -0.306 RESID 228 (R): -0.832 -0.182 -1.374 0.543 0.346 0.049 RESID 229 (K): -0.813 0.557 0.779 -0.598 1.015 0.132 RESID 230 (I): 0.369 0.883 ----- 0.295 1.993 1.458 RESID 231 (F): -4.151 0.324 ----- -2.043 -0.921 -0.607 RESID 232 (V): 3.281 0.311 -0.180 0.173 -0.499 -0.438 RESID 233 (R): -5.663 0.205 -0.624 -1.238 3.031 0.358 RESID 234 (Q): -2.828 -0.102 0.221 2.042 -1.548 0.229 RESID 235 (D): 3.593 0.186 ----- -0.160 0.146 -0.150 DATA CS_STAT_INFO N RMS: 3.315 ppm Count: 80 Average Difference: 0.700 +/- 3.261 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 90 Average Difference: 0.022 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 72 Average Difference: -0.222 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 88 Average Difference: -0.124 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 81 Average Difference: 0.009 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 80 Average Difference: -0.030 +/- 0.511 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.468 0.033 RESID 143 (S): C 174.327 174.327 174.797 -0.470 RESID 143 (S): CA 58.230 58.230 58.232 -0.002 RESID 143 (S): CB 64.076 64.076 63.895 0.181 RESID 144 (A): N 126.127 126.127 125.776 0.351 RESID 144 (A): HA 4.328 4.328 4.398 -0.070 RESID 144 (A): C 177.793 177.793 177.459 0.334 RESID 144 (A): CA 52.733 52.733 52.035 0.698 RESID 144 (A): CB 19.039 19.039 19.494 -0.455 RESID 144 (A): H 8.521 8.521 7.713 0.808 RESID 145 (R): N 120.010 120.010 121.871 -1.861 RESID 145 (R): HA 4.279 4.279 4.365 -0.086 RESID 145 (R): C 176.435 176.435 175.723 0.712 RESID 145 (R): CA 56.209 56.209 56.573 -0.364 RESID 145 (R): CB 30.643 30.643 31.040 -0.397 RESID 145 (R): H 8.298 8.298 8.516 -0.218 RESID 146 (E): N 121.796 121.796 121.163 0.633 RESID 146 (E): HA 4.240 4.240 4.328 -0.088 RESID 146 (E): C 176.617 176.617 176.879 -0.262 RESID 146 (E): CA 56.707 56.707 56.384 0.323 RESID 146 (E): CB 30.008 30.008 29.311 0.697 RESID 146 (E): H 8.399 8.399 8.609 -0.210 RESID 147 (L): N 122.268 122.268 118.623 3.645 RESID 147 (L): HA 4.316 4.316 4.625 -0.309 RESID 147 (L): C 177.156 177.156 176.563 0.593 RESID 147 (L): CA 55.213 55.213 55.439 -0.226 RESID 147 (L): CB 42.229 42.229 41.946 0.284 RESID 147 (L): H 8.219 8.219 7.684 0.535 RESID 148 (D): N 120.880 120.880 120.486 0.394 RESID 148 (D): HA 4.631 4.631 4.709 -0.078 RESID 148 (D): C 176.572 176.572 175.598 0.974 RESID 148 (D): CA 54.369 54.369 53.935 0.434 RESID 148 (D): CB 41.162 41.162 39.229 1.933 RESID 148 (D): H 8.262 8.262 8.704 -0.442 RESID 149 (S): N 116.535 116.535 115.305 1.230 RESID 149 (S): HA 4.478 4.478 4.688 -0.210 RESID 149 (S): C 174.960 174.960 172.538 2.422 RESID 149 (S): CA 58.794 58.794 58.609 0.185 RESID 149 (S): CB 63.605 63.605 65.314 -1.709 RESID 149 (S): H 8.301 8.301 7.790 0.511 RESID 150 (T): N 115.401 115.401 116.553 -1.152 RESID 150 (T): HA 4.288 4.288 4.716 -0.428 RESID 150 (T): C 174.560 174.560 172.621 1.939 RESID 150 (T): CA 62.479 62.479 62.093 0.386 RESID 150 (T): CB 69.582 69.582 69.741 -0.159 RESID 150 (T): H 8.226 8.226 7.970 0.256 RESID 151 (Y): N 122.283 122.283 119.974 2.309 RESID 151 (Y): HA 4.495 4.495 5.330 -0.835 RESID 151 (Y): C 175.600 175.600 173.477 2.123 RESID 151 (Y): CA 58.422 58.422 57.171 1.251 RESID 151 (Y): CB 38.691 38.691 40.225 -1.534 RESID 151 (Y): H 8.087 8.087 8.591 -0.504 RESID 152 (E): N 122.693 122.693 121.351 1.342 RESID 152 (E): HA 4.195 4.195 4.694 -0.499 RESID 152 (E): C 175.991 175.991 174.284 1.707 RESID 152 (E): CA 56.443 56.443 55.996 0.447 RESID 152 (E): CB 30.559 30.559 32.263 -1.704 RESID 152 (E): H 8.140 8.140 9.218 -1.078 RESID 153 (E): N 122.225 122.225 124.766 -2.541 RESID 153 (E): HA 4.184 4.184 4.494 -0.310 RESID 153 (E): C 176.501 176.501 174.713 1.788 RESID 153 (E): CA 56.672 56.672 57.109 -0.437 RESID 153 (E): CB 30.187 30.187 31.172 -0.986 RESID 153 (E): H 8.280 8.280 8.669 -0.389 RESID 154 (K): N 122.537 122.537 123.570 -1.033 RESID 154 (K): HA 4.298 4.298 4.567 -0.269 RESID 154 (K): C 176.541 176.541 175.623 0.918 RESID 154 (K): CA 56.317 56.317 56.797 -0.480 RESID 154 (K): CB 32.681 32.681 33.629 -0.948 RESID 154 (K): H 8.311 8.311 8.830 -0.519 RESID 155 (V): N 120.637 120.637 118.525 2.112 RESID 155 (V): HA 4.062 4.062 4.433 -0.371 RESID 155 (V): C 175.756 175.756 174.794 0.962 RESID 155 (V): CA 62.132 62.132 61.563 0.569 RESID 155 (V): CB 32.845 32.845 33.704 -0.859 RESID 155 (V): H 8.032 8.032 7.687 0.345 RESID 156 (N): N 122.651 122.651 121.588 1.063 RESID 156 (N): HA 4.679 4.679 4.809 -0.130 RESID 156 (N): C 174.685 174.685 175.193 -0.508 RESID 156 (N): CA 53.049 53.049 53.104 -0.055 RESID 156 (N): CB 38.609 38.609 39.857 -1.248 RESID 156 (N): H 8.477 8.477 8.590 -0.113 RESID 157 (R): N 121.783 121.783 120.453 1.330 RESID 157 (R): HA 4.212 4.212 4.129 0.083 RESID 157 (R): C 174.940 174.940 174.094 0.846 RESID 157 (R): CA 55.596 55.596 56.044 -0.448 RESID 157 (R): CB 31.312 31.312 31.566 -0.254 RESID 157 (R): H 8.023 8.023 7.661 0.362 RESID 158 (N): N 120.594 120.594 120.096 0.498 RESID 158 (N): HA 4.675 4.675 4.530 0.145 RESID 158 (N): CA 52.438 52.438 53.138 -0.700 RESID 158 (N): CB 38.000 38.000 39.774 -1.774 RESID 158 (N): H 8.405 8.405 8.212 0.193 RESID 159 (Y): N 113.919 113.919 116.276 -2.357 RESID 159 (Y): CA 57.472 57.472 57.974 -0.502 RESID 159 (Y): H 7.781 7.781 7.924 -0.143 RESID 162 (S): HA 5.914 5.914 4.874 1.040 RESID 162 (S): C 173.659 173.659 173.963 -0.304 RESID 162 (S): CA 57.360 57.360 60.478 -3.118 RESID 162 (S): CB 65.974 65.974 64.240 1.734 RESID 163 (I): N 113.537 113.537 113.653 -0.116 RESID 163 (I): HA 5.049 5.049 5.181 -0.132 RESID 163 (I): C 173.998 173.998 173.981 0.017 RESID 163 (I): CA 59.035 59.035 59.554 -0.519 RESID 163 (I): CB 40.642 40.642 41.862 -1.220 RESID 163 (I): H 8.975 8.975 8.733 0.242 RESID 164 (F): N 123.425 123.425 121.663 1.762 RESID 164 (F): HA 4.933 4.933 5.249 -0.316 RESID 164 (F): C 173.607 173.607 174.627 -1.020 RESID 164 (F): CA 56.523 56.523 56.646 -0.123 RESID 164 (F): CB 42.209 42.209 43.103 -0.894 RESID 164 (F): H 9.243 9.243 8.476 0.767 RESID 165 (V): N 125.968 125.968 119.952 6.016 RESID 165 (V): HA 5.045 5.045 4.703 0.342 RESID 165 (V): CA 59.252 59.252 60.993 -1.741 RESID 165 (V): CB 34.104 34.104 32.609 1.495 RESID 165 (V): H 8.579 8.579 9.058 -0.479 RESID 167 (N): HA 4.417 4.417 4.951 -0.534 RESID 167 (N): C 175.016 175.016 173.503 1.513 RESID 167 (N): CA 53.515 53.515 52.944 0.571 RESID 167 (N): CB 37.868 37.868 41.260 -3.392 RESID 168 (L): N 113.899 113.899 116.903 -3.004 RESID 168 (L): HA 4.268 4.268 4.705 -0.437 RESID 168 (L): CA 52.958 52.958 54.801 -1.843 RESID 168 (L): CB 43.094 43.094 41.708 1.386 RESID 168 (L): H 7.656 7.656 8.906 -1.250 RESID 169 (T): HA 3.961 3.961 4.068 -0.107 RESID 169 (T): CA 60.918 60.918 63.368 -2.450 RESID 169 (T): CB 69.187 69.187 68.692 0.495 RESID 170 (Y): N 120.291 120.291 123.912 -3.621 RESID 170 (Y): CA 57.571 57.571 58.744 -1.173 RESID 170 (Y): H 8.350 8.350 8.671 -0.321 RESID 171 (D): N 114.303 114.303 118.950 -4.647 RESID 171 (D): HA 4.665 4.665 4.610 0.055 RESID 171 (D): C 176.165 176.165 176.355 -0.190 RESID 171 (D): CA 53.828 53.828 53.929 -0.101 RESID 171 (D): CB 40.825 40.825 40.722 0.103 RESID 171 (D): H 7.581 7.581 7.707 -0.126 RESID 172 (S): N 116.157 116.157 114.835 1.322 RESID 172 (S): HA 4.380 4.380 4.384 -0.004 RESID 172 (S): C 175.420 175.420 174.161 1.259 RESID 172 (S): CA 58.924 58.924 59.367 -0.443 RESID 172 (S): CB 64.675 64.675 63.967 0.708 RESID 172 (S): H 7.221 7.221 7.777 -0.556 RESID 173 (T): N 113.964 113.964 112.476 1.488 RESID 173 (T): HA 5.038 5.038 4.780 0.258 RESID 173 (T): CA 59.237 59.237 59.123 0.114 RESID 173 (T): CB 70.154 70.154 70.374 -0.220 RESID 173 (T): H 9.254 9.254 7.952 1.302 RESID 174 (P): HA 3.965 3.965 4.358 -0.393 RESID 174 (P): C 178.990 178.990 178.218 0.772 RESID 174 (P): CA 65.827 65.827 64.856 0.972 RESID 174 (P): CB 31.547 31.547 32.112 -0.565 RESID 175 (E): N 119.405 119.405 119.285 0.120 RESID 175 (E): HA 4.016 4.016 4.091 -0.075 RESID 175 (E): C 178.932 178.932 178.690 0.242 RESID 175 (E): CA 60.933 60.933 60.105 0.828 RESID 175 (E): CB 28.356 28.356 29.162 -0.806 RESID 175 (E): H 8.692 8.692 8.841 -0.149 RESID 176 (D): N 120.845 120.845 120.595 0.250 RESID 176 (D): HA 4.492 4.492 4.525 -0.033 RESID 176 (D): C 179.823 179.823 178.851 0.972 RESID 176 (D): CA 57.793 57.793 57.063 0.730 RESID 176 (D): CB 41.541 41.541 41.163 0.379 RESID 176 (D): H 7.939 7.939 7.632 0.307 RESID 177 (L): N 118.240 118.240 119.778 -1.538 RESID 177 (L): HA 4.059 4.059 4.083 -0.024 RESID 177 (L): C 178.793 178.793 179.145 -0.352 RESID 177 (L): CA 57.995 57.995 57.941 0.054 RESID 177 (L): CB 42.415 42.415 41.940 0.475 RESID 177 (L): H 7.603 7.603 7.983 -0.380 RESID 178 (T): N 116.861 116.861 116.035 0.826 RESID 178 (T): HA 3.686 3.686 4.041 -0.355 RESID 178 (T): C 176.966 176.966 176.332 0.634 RESID 178 (T): CA 67.701 67.701 67.384 0.317 RESID 178 (T): CB 68.226 68.226 68.195 0.031 RESID 178 (T): H 8.617 8.617 8.102 0.515 RESID 179 (E): N 123.029 123.029 120.633 2.396 RESID 179 (E): HA 4.015 4.015 4.156 -0.141 RESID 179 (E): C 178.447 178.447 177.295 1.152 RESID 179 (E): CA 59.742 59.742 58.762 0.980 RESID 179 (E): CB 29.412 29.412 29.688 -0.276 RESID 179 (E): H 8.356 8.356 8.177 0.179 RESID 180 (F): N 118.665 118.665 118.649 0.016 RESID 180 (F): HA 4.255 4.255 4.376 -0.121 RESID 180 (F): C 178.367 178.367 176.454 1.913 RESID 180 (F): CA 61.118 61.118 59.782 1.336 RESID 180 (F): CB 40.514 40.514 39.672 0.842 RESID 180 (F): H 7.705 7.705 7.425 0.280 RESID 181 (F): N 113.185 113.185 118.547 -5.362 RESID 181 (F): HA 4.092 4.092 4.008 0.084 RESID 181 (F): C 177.234 177.234 177.898 -0.664 RESID 181 (F): CA 62.747 62.747 60.968 1.778 RESID 181 (F): CB 38.034 38.034 39.258 -1.224 RESID 181 (F): H 8.564 8.564 8.807 -0.243 RESID 182 (S): N 117.147 117.147 114.028 3.119 RESID 182 (S): HA 5.255 5.255 4.228 1.027 RESID 182 (S): C 174.694 174.694 176.633 -1.939 RESID 182 (S): CA 61.462 61.462 60.402 1.060 RESID 182 (S): CB 63.172 63.172 62.540 0.632 RESID 182 (S): H 8.077 8.077 8.112 -0.035 RESID 183 (Q): N 117.568 117.568 120.959 -3.391 RESID 183 (Q): HA 4.062 4.062 4.150 -0.088 RESID 183 (Q): C 177.453 177.453 178.086 -0.633 RESID 183 (Q): CA 58.019 58.019 58.172 -0.153 RESID 183 (Q): CB 29.984 29.984 28.168 1.816 RESID 183 (Q): H 7.163 7.163 8.374 -1.211 RESID 184 (I): N 117.195 117.195 118.395 -1.200 RESID 184 (I): HA 4.021 4.021 3.875 0.146 RESID 184 (I): C 175.303 175.303 177.168 -1.865 RESID 184 (I): CA 60.093 60.093 62.605 -2.513 RESID 184 (I): CB 37.043 37.043 37.579 -0.536 RESID 184 (I): H 7.761 7.761 7.574 0.187 RESID 185 (G): N 105.572 105.572 108.039 -2.467 RESID 185 (G): C 170.411 170.411 172.926 -2.515 RESID 185 (G): CA 44.473 44.473 45.658 -1.185 RESID 185 (G): H 7.329 7.329 8.040 -0.711 RESID 186 (K): N 117.731 117.731 122.198 -4.467 RESID 186 (K): HA 4.191 4.191 4.510 -0.319 RESID 186 (K): C 176.635 176.635 174.021 2.614 RESID 186 (K): CA 57.459 57.459 56.367 1.093 RESID 186 (K): CB 32.474 32.474 35.009 -2.535 RESID 186 (K): H 8.296 8.296 8.115 0.181 RESID 187 (V): N 127.649 127.649 125.514 2.135 RESID 187 (V): HA 4.080 4.080 3.783 0.297 RESID 187 (V): C 176.724 176.724 175.382 1.342 RESID 187 (V): CA 61.686 61.686 61.687 -0.001 RESID 187 (V): CB 33.542 33.542 33.316 0.225 RESID 187 (V): H 8.725 8.725 8.429 0.296 RESID 188 (V): N 128.482 128.482 123.449 5.033 RESID 188 (V): HA 3.724 3.724 4.346 -0.622 RESID 188 (V): C 176.170 176.170 175.938 0.232 RESID 188 (V): CA 64.359 64.359 62.254 2.105 RESID 188 (V): CB 32.817 32.817 32.923 -0.106 RESID 188 (V): H 9.224 9.224 8.834 0.390 RESID 189 (R): N 114.691 114.691 119.925 -5.234 RESID 189 (R): HA 4.453 4.453 4.536 -0.083 RESID 189 (R): C 172.118 172.118 173.715 -1.597 RESID 189 (R): CA 55.276 55.276 56.034 -0.758 RESID 189 (R): CB 32.400 32.400 34.284 -1.884 RESID 189 (R): H 7.221 7.221 7.628 -0.407 RESID 190 (A): N 123.740 123.740 123.684 0.056 RESID 190 (A): HA 5.090 5.090 5.002 0.088 RESID 190 (A): C 174.812 174.812 175.107 -0.295 RESID 190 (A): CA 50.800 50.800 51.246 -0.446 RESID 190 (A): CB 23.453 23.453 22.451 1.002 RESID 190 (A): H 8.126 8.126 8.311 -0.185 RESID 191 (D): N 117.983 117.983 120.880 -2.897 RESID 191 (D): HA 4.951 4.951 4.942 0.009 RESID 191 (D): C 174.117 174.117 174.148 -0.031 RESID 191 (D): CA 53.379 53.379 53.674 -0.295 RESID 191 (D): CB 45.467 45.467 45.350 0.117 RESID 191 (D): H 8.810 8.810 9.096 -0.286 RESID 192 (I): N 119.482 119.482 121.593 -2.111 RESID 192 (I): HA 4.363 4.363 4.935 -0.572 RESID 192 (I): C 176.289 176.289 175.292 0.997 RESID 192 (I): CA 57.758 57.758 59.567 -1.809 RESID 192 (I): CB 37.752 37.752 40.640 -2.888 RESID 192 (I): H 8.420 8.420 8.482 -0.062 RESID 193 (I): N 128.031 128.031 128.092 -0.061 RESID 193 (I): HA 4.103 4.103 4.373 -0.270 RESID 193 (I): CA 61.236 61.236 61.547 -0.311 RESID 193 (I): CB 37.317 37.317 39.451 -2.134 RESID 193 (I): H 8.395 8.395 8.786 -0.391 RESID 194 (T): N 117.495 117.495 117.980 -0.485 RESID 194 (T): HA 5.051 5.051 4.922 0.129 RESID 194 (T): CA 59.175 59.175 60.896 -1.721 RESID 194 (T): CB 71.949 71.949 71.352 0.597 RESID 194 (T): H 8.088 8.088 8.169 -0.081 RESID 196 (R): HA 3.921 3.921 4.355 -0.434 RESID 196 (R): CA 56.997 56.997 56.367 0.630 RESID 196 (R): CB 30.689 30.689 30.238 0.452 RESID 197 (G): N 103.986 103.986 106.052 -2.066 RESID 197 (G): CA 45.040 45.040 44.682 0.358 RESID 197 (G): H 8.647 8.647 7.556 1.091 RESID 198 (H): N 118.778 118.778 119.133 -0.355 RESID 198 (H): HA 4.805 4.805 4.506 0.299 RESID 198 (H): CA 54.562 54.562 56.923 -2.361 RESID 198 (H): CB 30.115 30.115 30.465 -0.350 RESID 198 (H): H 8.028 8.028 8.355 -0.327 RESID 199 (H): HA 4.110 4.110 4.519 -0.409 RESID 199 (H): CA 57.666 57.666 55.193 2.473 RESID 199 (H): CB 32.477 32.477 32.664 -0.187 RESID 201 (G): C 173.435 173.435 174.446 -1.011 RESID 201 (G): CA 46.908 46.908 44.683 2.225 RESID 202 (M): N 114.795 114.795 119.061 -4.266 RESID 202 (M): HA 5.253 5.253 4.437 0.816 RESID 202 (M): C 174.086 174.086 176.538 -2.452 RESID 202 (M): CA 53.424 53.424 56.957 -3.533 RESID 202 (M): CB 37.414 37.414 32.737 4.677 RESID 202 (M): H 7.381 7.381 7.664 -0.283 RESID 203 (G): N 108.519 108.519 108.392 0.127 RESID 203 (G): C 169.939 169.939 172.703 -2.764 RESID 203 (G): CA 45.516 45.516 43.861 1.655 RESID 203 (G): H 8.930 8.930 8.747 0.183 RESID 204 (T): N 109.307 109.307 116.554 -7.247 RESID 204 (T): HA 5.363 5.363 4.982 0.381 RESID 204 (T): C 173.412 173.412 173.071 0.341 RESID 204 (T): CA 59.086 59.086 61.588 -2.502 RESID 204 (T): CB 72.233 72.233 72.061 0.172 RESID 204 (T): H 8.878 8.878 8.756 0.122 RESID 205 (V): N 119.920 119.920 123.087 -3.167 RESID 205 (V): HA 4.198 4.198 4.565 -0.367 RESID 205 (V): C 172.536 172.536 173.817 -1.281 RESID 205 (V): CA 61.308 61.308 61.020 0.288 RESID 205 (V): CB 34.756 34.756 36.207 -1.451 RESID 205 (V): H 8.039 8.039 8.964 -0.925 RESID 206 (E): N 127.799 127.799 121.716 6.083 RESID 206 (E): HA 4.731 4.731 5.032 -0.301 RESID 206 (E): C 175.324 175.324 175.141 0.183 RESID 206 (E): CA 54.943 54.943 54.925 0.018 RESID 206 (E): CB 32.595 32.595 32.938 -0.343 RESID 206 (E): H 8.622 8.622 8.735 -0.113 RESID 207 (F): N 125.872 125.872 123.076 2.796 RESID 207 (F): HA 5.411 5.411 5.053 0.358 RESID 207 (F): C 175.340 175.340 176.986 -1.646 RESID 207 (F): CA 57.473 57.473 56.224 1.249 RESID 207 (F): CB 41.255 41.255 42.157 -0.902 RESID 207 (F): H 9.010 9.010 8.954 0.056 RESID 208 (T): N 109.186 109.186 112.244 -3.058 RESID 208 (T): HA 4.275 4.275 4.247 0.028 RESID 208 (T): C 174.237 174.237 174.275 -0.038 RESID 208 (T): CA 63.173 63.173 62.806 0.367 RESID 208 (T): CB 70.987 70.987 69.503 1.484 RESID 208 (T): H 9.736 9.736 8.675 1.061 RESID 209 (N): N 114.673 114.673 119.141 -4.468 RESID 209 (N): HA 4.836 4.836 4.848 -0.012 RESID 209 (N): C 174.245 174.245 174.716 -0.471 RESID 209 (N): CA 52.944 52.944 52.843 0.101 RESID 209 (N): CB 41.333 41.333 40.819 0.513 RESID 209 (N): H 7.654 7.654 7.855 -0.201 RESID 210 (S): N 113.247 113.247 120.243 -6.996 RESID 210 (S): HA 4.286 4.286 4.509 -0.223 RESID 210 (S): C 176.809 176.809 174.628 2.181 RESID 210 (S): CA 60.490 60.490 59.532 0.958 RESID 210 (S): CB 63.283 63.283 63.273 0.010 RESID 210 (S): H 8.607 8.607 8.980 -0.373 RESID 211 (D): N 127.074 127.074 121.003 6.071 RESID 211 (D): HA 4.487 4.487 4.677 -0.190 RESID 211 (D): C 178.971 178.971 177.330 1.641 RESID 211 (D): CA 57.524 57.524 55.624 1.900 RESID 211 (D): CB 40.017 40.017 42.331 -2.313 RESID 211 (D): H 8.430 8.430 8.272 0.158 RESID 212 (D): N 121.159 121.159 121.130 0.029 RESID 212 (D): HA 4.016 4.016 4.395 -0.379 RESID 212 (D): C 176.930 176.930 178.535 -1.605 RESID 212 (D): CA 57.047 57.047 57.473 -0.426 RESID 212 (D): CB 39.207 39.207 40.883 -1.676 RESID 212 (D): H 8.048 8.048 8.642 -0.594 RESID 213 (V): N 118.979 118.979 115.643 3.336 RESID 213 (V): HA 3.256 3.256 3.015 0.241 RESID 213 (V): C 176.598 176.598 177.352 -0.754 RESID 213 (V): CA 66.634 66.634 65.809 0.825 RESID 213 (V): CB 31.517 31.517 30.739 0.778 RESID 213 (V): H 6.408 6.408 7.548 -1.140 RESID 214 (D): N 117.618 117.618 120.102 -2.484 RESID 214 (D): HA 4.322 4.322 4.399 -0.077 RESID 214 (D): C 179.051 179.051 178.038 1.013 RESID 214 (D): CA 57.621 57.621 57.194 0.427 RESID 214 (D): CB 41.161 41.161 41.006 0.155 RESID 214 (D): H 7.252 7.252 7.527 -0.275 RESID 215 (R): N 118.058 118.058 119.171 -1.113 RESID 215 (R): HA 3.874 3.874 3.947 -0.073 RESID 215 (R): C 178.080 178.080 177.655 0.425 RESID 215 (R): CA 59.778 59.778 58.818 0.960 RESID 215 (R): CB 30.535 30.535 30.048 0.487 RESID 215 (R): H 8.050 8.050 7.607 0.443 RESID 216 (A): N 121.746 121.746 121.341 0.405 RESID 216 (A): HA 4.028 4.028 3.985 0.043 RESID 216 (A): C 179.582 179.582 179.255 0.327 RESID 216 (A): CA 55.679 55.679 54.654 1.025 RESID 216 (A): CB 19.163 19.163 19.237 -0.074 RESID 216 (A): H 8.374 8.374 7.802 0.572 RESID 217 (I): N 118.266 118.266 119.131 -0.865 RESID 217 (I): HA 3.489 3.489 3.889 -0.400 RESID 217 (I): C 178.360 178.360 178.225 0.135 RESID 217 (I): CA 65.847 65.847 65.066 0.781 RESID 217 (I): CB 39.227 39.227 37.771 1.456 RESID 217 (I): H 8.091 8.091 7.586 0.505 RESID 218 (R): N 117.035 117.035 118.247 -1.212 RESID 218 (R): HA 4.056 4.056 4.054 0.002 RESID 218 (R): C 178.981 178.981 177.662 1.319 RESID 218 (R): CA 59.290 59.290 58.053 1.237 RESID 218 (R): CB 30.460 30.460 29.390 1.071 RESID 218 (R): H 8.051 8.051 8.239 -0.188 RESID 219 (Q): N 114.358 114.358 114.391 -0.033 RESID 219 (Q): HA 4.101 4.101 4.359 -0.258 RESID 219 (Q): C 178.066 178.066 175.314 2.752 RESID 219 (Q): CA 57.782 57.782 55.073 2.709 RESID 219 (Q): CB 29.583 29.583 29.531 0.052 RESID 219 (Q): H 8.363 8.363 7.852 0.511 RESID 220 (Y): N 113.777 113.777 116.055 -2.278 RESID 220 (Y): HA 5.085 5.085 4.720 0.365 RESID 220 (Y): C 176.227 176.227 175.275 0.952 RESID 220 (Y): CA 57.580 57.580 57.353 0.227 RESID 220 (Y): CB 39.516 39.516 40.672 -1.156 RESID 220 (Y): H 8.256 8.256 7.751 0.505 RESID 221 (D): N 119.689 119.689 121.063 -1.374 RESID 221 (D): HA 4.682 4.682 4.429 0.253 RESID 221 (D): C 178.120 178.120 177.339 0.781 RESID 221 (D): CA 58.312 58.312 56.543 1.769 RESID 221 (D): CB 41.692 41.692 40.754 0.938 RESID 221 (D): H 8.092 8.092 8.027 0.065 RESID 222 (G): N 118.502 118.502 113.531 4.971 RESID 222 (G): C 173.383 173.383 174.279 -0.896 RESID 222 (G): CA 46.114 46.114 45.107 1.007 RESID 222 (G): H 8.719 8.719 8.456 0.263 RESID 223 (A): N 123.071 123.071 125.121 -2.050 RESID 223 (A): HA 4.477 4.477 4.419 0.058 RESID 223 (A): C 175.418 175.418 176.787 -1.369 RESID 223 (A): CA 51.387 51.387 51.890 -0.503 RESID 223 (A): CB 20.259 20.259 18.957 1.302 RESID 223 (A): H 7.985 7.985 7.927 0.058 RESID 224 (F): N 116.971 116.971 124.628 -7.657 RESID 224 (F): HA 4.992 4.992 4.486 0.506 RESID 224 (F): C 175.993 175.993 175.574 0.419 RESID 224 (F): CA 58.217 58.217 60.258 -2.041 RESID 224 (F): CB 40.100 40.100 39.044 1.056 RESID 224 (F): H 8.447 8.447 8.469 -0.022 RESID 225 (F): N 125.180 125.180 126.270 -1.090 RESID 225 (F): HA 4.493 4.493 4.661 -0.168 RESID 225 (F): C 174.544 174.544 174.591 -0.047 RESID 225 (F): CA 56.139 56.139 57.688 -1.549 RESID 225 (F): CB 40.938 40.938 41.726 -0.788 RESID 225 (F): H 9.105 9.105 9.006 0.099 RESID 226 (M): N 126.209 126.209 124.741 1.468 RESID 226 (M): HA 3.454 3.454 3.811 -0.357 RESID 226 (M): C 174.537 174.537 175.361 -0.824 RESID 226 (M): CA 57.597 57.597 56.691 0.906 RESID 226 (M): CB 29.459 29.459 31.028 -1.569 RESID 226 (M): H 9.028 9.028 8.687 0.341 RESID 227 (D): N 109.577 109.577 113.564 -3.987 RESID 227 (D): HA 4.153 4.153 4.500 -0.347 RESID 227 (D): C 174.977 174.977 175.163 -0.186 RESID 227 (D): CA 55.721 55.721 55.193 0.528 RESID 227 (D): CB 39.977 39.977 40.783 -0.806 RESID 227 (D): H 8.292 8.292 8.406 -0.114 RESID 228 (R): N 118.066 118.066 119.553 -1.487 RESID 228 (R): HA 4.593 4.593 4.749 -0.156 RESID 228 (R): C 173.905 173.905 175.342 -1.437 RESID 228 (R): CA 54.376 54.376 53.755 0.621 RESID 228 (R): CB 33.387 33.387 31.942 1.445 RESID 228 (R): H 7.610 7.610 7.626 -0.016 RESID 229 (K): N 122.075 122.075 123.572 -1.497 RESID 229 (K): HA 4.249 4.249 3.695 0.554 RESID 229 (K): C 177.043 177.043 176.654 0.389 RESID 229 (K): CA 55.677 55.677 55.902 -0.225 RESID 229 (K): CB 32.146 32.146 31.499 0.647 RESID 229 (K): H 8.348 8.348 8.272 0.076 RESID 230 (I): N 123.183 123.183 123.958 -0.775 RESID 230 (I): HA 4.786 4.786 4.278 0.508 RESID 230 (I): CA 61.410 61.410 61.670 -0.260 RESID 230 (I): CB 40.539 40.539 38.455 2.084 RESID 230 (I): H 8.741 8.741 8.417 0.324 RESID 231 (F): N 118.603 118.603 127.389 -8.786 RESID 231 (F): HA 5.678 5.678 5.677 0.001 RESID 231 (F): CA 54.470 54.470 55.975 -1.505 RESID 231 (F): CB 42.065 42.065 43.084 -1.019 RESID 231 (F): H 7.569 7.569 8.572 -1.003 RESID 232 (V): N 123.454 123.454 125.868 -2.414 RESID 232 (V): HA 5.054 5.054 4.441 0.613 RESID 232 (V): C 174.146 174.146 173.355 0.791 RESID 232 (V): CA 61.131 61.131 60.955 0.176 RESID 232 (V): CB 35.551 35.551 35.495 0.056 RESID 232 (V): H 9.221 9.221 9.123 0.098 RESID 233 (R): N 122.519 122.519 127.540 -5.021 RESID 233 (R): HA 4.889 4.889 4.490 0.399 RESID 233 (R): C 174.750 174.750 175.426 -0.676 RESID 233 (R): CA 53.555 53.555 54.527 -0.972 RESID 233 (R): CB 34.467 34.467 32.097 2.370 RESID 233 (R): H 9.087 9.087 8.145 0.942 RESID 234 (Q): N 120.888 120.888 123.045 -2.157 RESID 234 (Q): HA 4.275 4.275 4.250 0.025 RESID 234 (Q): C 175.617 175.617 174.834 0.783 RESID 234 (Q): CA 57.371 57.371 57.012 0.359 RESID 234 (Q): CB 29.362 29.362 28.621 0.741 RESID 234 (Q): H 8.928 8.928 8.442 0.486 RESID 235 (D): N 124.925 124.925 122.650 2.275 RESID 235 (D): HA 4.835 4.835 4.785 0.050 RESID 235 (D): CA 53.813 53.813 53.665 0.148 RESID 235 (D): CB 41.617 41.617 44.240 -2.623 RESID 235 (D): H 8.277 8.277 7.984 0.293 N HA C CA CB H RESID 144 (A): 0.351 -0.070 0.334 0.698 -0.455 0.808 RESID 145 (R): -1.861 -0.086 0.712 -0.364 -0.397 -0.218 RESID 146 (E): 0.633 -0.088 -0.262 0.323 0.697 -0.210 RESID 147 (L): 3.645 -0.309 0.593 -0.226 0.284 0.535 RESID 148 (D): 0.394 -0.078 0.974 0.434 1.933 -0.442 RESID 149 (S): 1.230 -0.210 2.422 0.185 -1.709 0.511 RESID 150 (T): -1.152 -0.428 1.939 0.386 -0.159 0.256 RESID 151 (Y): 2.309 -0.835 2.123 1.251 -1.534 -0.504 RESID 152 (E): 1.342 -0.499 1.707 0.447 -1.704 -1.078 RESID 153 (E): -2.541 -0.310 1.788 -0.437 -0.986 -0.389 RESID 154 (K): -1.033 -0.269 0.918 -0.480 -0.948 -0.519 RESID 155 (V): 2.112 -0.371 0.962 0.569 -0.859 0.345 RESID 156 (N): 1.063 -0.130 -0.508 -0.055 -1.248 -0.113 RESID 157 (R): 1.330 0.083 0.846 -0.448 -0.254 0.362 RESID 158 (N): 0.498 0.145 ----- -0.700 -1.774 0.193 RESID 159 (Y): -2.357 ----- ----- -0.502 ----- -0.143 RESID 162 (S): ----- 1.040 -0.304 -3.118 1.734 ----- RESID 163 (I): -0.116 -0.132 0.017 -0.519 -1.220 0.242 RESID 164 (F): 1.762 -0.316 -1.020 -0.123 -0.894 0.767 RESID 165 (V): 6.016 0.342 ----- -1.741 1.495 -0.479 RESID 167 (N): ----- -0.534 1.513 0.571 -3.392 ----- RESID 168 (L): -3.004 -0.437 ----- -1.843 1.386 -1.250 RESID 169 (T): ----- -0.107 ----- -2.450 0.495 ----- RESID 170 (Y): -3.621 ----- ----- -1.173 ----- -0.321 RESID 171 (D): -4.647 0.055 -0.190 -0.101 0.103 -0.126 RESID 172 (S): 1.322 -0.004 1.259 -0.443 0.708 -0.556 RESID 173 (T): 1.488 0.258 ----- 0.114 -0.220 1.302 RESID 174 (P): ----- -0.393 0.772 0.972 -0.565 ----- RESID 175 (E): 0.120 -0.075 0.242 0.828 -0.806 -0.149 RESID 176 (D): 0.250 -0.033 0.972 0.730 0.379 0.307 RESID 177 (L): -1.538 -0.024 -0.352 0.054 0.475 -0.380 RESID 178 (T): 0.826 -0.355 0.634 0.317 0.031 0.515 RESID 179 (E): 2.396 -0.141 1.152 0.980 -0.276 0.179 RESID 180 (F): 0.016 -0.121 1.913 1.336 0.842 0.280 RESID 181 (F): -5.362 0.084 -0.664 1.778 -1.224 -0.243 RESID 182 (S): 3.119 1.027 -1.939 1.060 0.632 -0.035 RESID 183 (Q): -3.391 -0.088 -0.633 -0.153 1.816 -1.211 RESID 184 (I): -1.200 0.146 -1.865 -2.513 -0.536 0.187 RESID 185 (G): -2.467 ----- -2.515 -1.185 ----- -0.711 RESID 186 (K): -4.467 -0.319 2.614 1.093 -2.535 0.181 RESID 187 (V): 2.135 0.297 1.342 -0.001 0.225 0.296 RESID 188 (V): 5.033 -0.622 0.232 2.105 -0.106 0.390 RESID 189 (R): -5.234 -0.083 -1.597 -0.758 -1.884 -0.407 RESID 190 (A): 0.056 0.088 -0.295 -0.446 1.002 -0.185 RESID 191 (D): -2.897 0.009 -0.031 -0.295 0.117 -0.286 RESID 192 (I): -2.111 -0.572 0.997 -1.809 -2.888 -0.062 RESID 193 (I): -0.061 -0.270 ----- -0.311 -2.134 -0.391 RESID 194 (T): -0.485 0.129 ----- -1.721 0.597 -0.081 RESID 196 (R): ----- -0.434 ----- 0.630 0.452 ----- RESID 197 (G): -2.066 ----- ----- 0.358 ----- 1.091 RESID 198 (H): -0.355 0.299 ----- -2.361 -0.350 -0.327 RESID 199 (H): ----- -0.409 ----- 2.473 -0.187 ----- RESID 201 (G): ----- ----- -1.011 2.225 ----- ----- RESID 202 (M): -4.266 0.816 -2.452 -3.533 4.677 -0.283 RESID 203 (G): 0.127 ----- -2.764 1.655 ----- 0.183 RESID 204 (T): -7.247 0.381 0.341 -2.502 0.172 0.122 RESID 205 (V): -3.167 -0.367 -1.281 0.288 -1.451 -0.925 RESID 206 (E): 6.083 -0.301 0.183 0.018 -0.343 -0.113 RESID 207 (F): 2.796 0.358 -1.646 1.249 -0.902 0.056 RESID 208 (T): -3.058 0.028 -0.038 0.367 1.484 1.061 RESID 209 (N): -4.468 -0.012 -0.471 0.101 0.513 -0.201 RESID 210 (S): -6.996 -0.223 2.181 0.958 0.010 -0.373 RESID 211 (D): 6.071 -0.190 1.641 1.900 -2.313 0.158 RESID 212 (D): 0.029 -0.379 -1.605 -0.426 -1.676 -0.594 RESID 213 (V): 3.336 0.241 -0.754 0.825 0.778 -1.140 RESID 214 (D): -2.484 -0.077 1.013 0.427 0.155 -0.275 RESID 215 (R): -1.113 -0.073 0.425 0.960 0.487 0.443 RESID 216 (A): 0.405 0.043 0.327 1.025 -0.074 0.572 RESID 217 (I): -0.865 -0.400 0.135 0.781 1.456 0.505 RESID 218 (R): -1.212 0.002 1.319 1.237 1.071 -0.188 RESID 219 (Q): -0.033 -0.258 2.752 2.709 0.052 0.511 RESID 220 (Y): -2.278 0.365 0.952 0.227 -1.156 0.505 RESID 221 (D): -1.374 0.253 0.781 1.769 0.938 0.065 RESID 222 (G): 4.971 ----- -0.896 1.007 ----- 0.263 RESID 223 (A): -2.050 0.058 -1.369 -0.503 1.302 0.058 RESID 224 (F): -7.657 0.506 0.419 -2.041 1.056 -0.022 RESID 225 (F): -1.090 -0.168 -0.047 -1.549 -0.788 0.099 RESID 226 (M): 1.468 -0.357 -0.824 0.906 -1.569 0.341 RESID 227 (D): -3.987 -0.347 -0.186 0.528 -0.806 -0.114 RESID 228 (R): -1.487 -0.156 -1.437 0.621 1.445 -0.016 RESID 229 (K): -1.497 0.554 0.389 -0.225 0.647 0.076 RESID 230 (I): -0.775 0.508 ----- -0.260 2.084 0.324 RESID 231 (F): -8.786 0.001 ----- -1.505 -1.019 -1.003 RESID 232 (V): -2.414 0.613 0.791 0.176 0.056 0.098 RESID 233 (R): -5.021 0.399 -0.676 -0.972 2.370 0.942 RESID 234 (Q): -2.157 0.025 0.783 0.359 0.741 0.486 RESID 235 (D): 2.275 0.050 ----- 0.148 -2.623 0.293 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 80 Average Difference: 0.756 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 90 Average Difference: 0.054 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 72 Average Difference: -0.185 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 88 Average Difference: -0.027 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 81 Average Difference: 0.110 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 80 Average Difference: 0.002 +/- 0.515 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.546 -0.045 RESID 143 (S): C 174.327 174.327 174.046 0.281 RESID 143 (S): CA 58.230 58.230 57.720 0.510 RESID 143 (S): CB 64.076 64.076 64.100 -0.024 RESID 144 (A): N 126.127 126.127 122.859 3.268 RESID 144 (A): HA 4.328 4.328 4.151 0.177 RESID 144 (A): C 177.793 177.793 176.667 1.126 RESID 144 (A): CA 52.733 52.733 52.901 -0.168 RESID 144 (A): CB 19.039 19.039 17.980 1.059 RESID 144 (A): H 8.521 8.521 8.326 0.195 RESID 145 (R): N 120.010 120.010 120.507 -0.497 RESID 145 (R): HA 4.279 4.279 4.222 0.057 RESID 145 (R): C 176.435 176.435 176.839 -0.404 RESID 145 (R): CA 56.209 56.209 56.054 0.155 RESID 145 (R): CB 30.643 30.643 30.800 -0.157 RESID 145 (R): H 8.298 8.298 8.001 0.297 RESID 146 (E): N 121.796 121.796 124.435 -2.639 RESID 146 (E): HA 4.240 4.240 4.421 -0.181 RESID 146 (E): C 176.617 176.617 175.237 1.380 RESID 146 (E): CA 56.707 56.707 56.071 0.636 RESID 146 (E): CB 30.008 30.008 30.418 -0.410 RESID 146 (E): H 8.399 8.399 8.609 -0.210 RESID 147 (L): N 122.268 122.268 118.173 4.095 RESID 147 (L): HA 4.316 4.316 5.001 -0.685 RESID 147 (L): C 177.156 177.156 175.174 1.982 RESID 147 (L): CA 55.213 55.213 54.006 1.207 RESID 147 (L): CB 42.229 42.229 44.275 -2.046 RESID 147 (L): H 8.219 8.219 8.581 -0.362 RESID 148 (D): N 120.880 120.880 119.735 1.145 RESID 148 (D): HA 4.631 4.631 5.274 -0.643 RESID 148 (D): C 176.572 176.572 174.642 1.930 RESID 148 (D): CA 54.369 54.369 53.842 0.527 RESID 148 (D): CB 41.162 41.162 43.351 -2.189 RESID 148 (D): H 8.262 8.262 9.043 -0.781 RESID 149 (S): N 116.535 116.535 115.656 0.879 RESID 149 (S): HA 4.478 4.478 4.892 -0.414 RESID 149 (S): C 174.960 174.960 172.619 2.341 RESID 149 (S): CA 58.794 58.794 57.673 1.121 RESID 149 (S): CB 63.605 63.605 66.013 -2.408 RESID 149 (S): H 8.301 8.301 8.357 -0.056 RESID 150 (T): N 115.401 115.401 114.619 0.782 RESID 150 (T): HA 4.288 4.288 4.774 -0.486 RESID 150 (T): C 174.560 174.560 172.190 2.370 RESID 150 (T): CA 62.479 62.479 61.754 0.725 RESID 150 (T): CB 69.582 69.582 69.763 -0.181 RESID 150 (T): H 8.226 8.226 7.862 0.364 RESID 151 (Y): N 122.283 122.283 120.928 1.355 RESID 151 (Y): HA 4.495 4.495 4.750 -0.255 RESID 151 (Y): C 175.600 175.600 174.702 0.898 RESID 151 (Y): CA 58.422 58.422 57.264 1.159 RESID 151 (Y): CB 38.691 38.691 39.993 -1.302 RESID 151 (Y): H 8.087 8.087 8.124 -0.037 RESID 152 (E): N 122.693 122.693 121.411 1.282 RESID 152 (E): HA 4.195 4.195 4.579 -0.384 RESID 152 (E): C 175.991 175.991 176.008 -0.017 RESID 152 (E): CA 56.443 56.443 56.381 0.062 RESID 152 (E): CB 30.559 30.559 30.389 0.170 RESID 152 (E): H 8.140 8.140 8.774 -0.634 RESID 153 (E): N 122.225 122.225 120.417 1.808 RESID 153 (E): HA 4.184 4.184 4.435 -0.251 RESID 153 (E): C 176.501 176.501 175.497 1.004 RESID 153 (E): CA 56.672 56.672 56.577 0.095 RESID 153 (E): CB 30.187 30.187 29.919 0.268 RESID 153 (E): H 8.280 8.280 8.418 -0.138 RESID 154 (K): N 122.537 122.537 120.480 2.057 RESID 154 (K): HA 4.298 4.298 4.763 -0.465 RESID 154 (K): C 176.541 176.541 175.032 1.509 RESID 154 (K): CA 56.317 56.317 55.164 1.153 RESID 154 (K): CB 32.681 32.681 34.459 -1.778 RESID 154 (K): H 8.311 8.311 7.865 0.446 RESID 155 (V): N 120.637 120.637 120.978 -0.341 RESID 155 (V): HA 4.062 4.062 4.326 -0.264 RESID 155 (V): C 175.756 175.756 174.004 1.752 RESID 155 (V): CA 62.132 62.132 62.262 -0.130 RESID 155 (V): CB 32.845 32.845 34.156 -1.311 RESID 155 (V): H 8.032 8.032 8.138 -0.106 RESID 156 (N): N 122.651 122.651 124.843 -2.192 RESID 156 (N): HA 4.679 4.679 5.141 -0.462 RESID 156 (N): C 174.685 174.685 172.890 1.795 RESID 156 (N): CA 53.049 53.049 52.842 0.207 RESID 156 (N): CB 38.609 38.609 40.135 -1.526 RESID 156 (N): H 8.477 8.477 8.364 0.113 RESID 157 (R): N 121.783 121.783 119.207 2.576 RESID 157 (R): HA 4.212 4.212 4.733 -0.521 RESID 157 (R): C 174.940 174.940 173.791 1.149 RESID 157 (R): CA 55.596 55.596 55.697 -0.101 RESID 157 (R): CB 31.312 31.312 32.308 -0.996 RESID 157 (R): H 8.023 8.023 8.389 -0.366 RESID 158 (N): N 120.594 120.594 120.060 0.534 RESID 158 (N): HA 4.675 4.675 4.689 -0.014 RESID 158 (N): CA 52.438 52.438 52.958 -0.520 RESID 158 (N): CB 38.000 38.000 41.377 -3.377 RESID 158 (N): H 8.405 8.405 9.194 -0.789 RESID 159 (Y): N 113.919 113.919 123.545 -9.626 RESID 159 (Y): CA 57.472 57.472 59.617 -2.145 RESID 159 (Y): H 7.781 7.781 8.673 -0.892 RESID 162 (S): HA 5.914 5.914 4.642 1.272 RESID 162 (S): C 173.659 173.659 172.004 1.655 RESID 162 (S): CA 57.360 57.360 57.884 -0.524 RESID 162 (S): CB 65.974 65.974 64.906 1.068 RESID 163 (I): N 113.537 113.537 116.983 -3.446 RESID 163 (I): HA 5.049 5.049 4.649 0.400 RESID 163 (I): C 173.998 173.998 173.306 0.692 RESID 163 (I): CA 59.035 59.035 60.247 -1.212 RESID 163 (I): CB 40.642 40.642 40.958 -0.316 RESID 163 (I): H 8.975 8.975 7.828 1.147 RESID 164 (F): N 123.425 123.425 123.702 -0.277 RESID 164 (F): HA 4.933 4.933 5.332 -0.399 RESID 164 (F): C 173.607 173.607 175.075 -1.468 RESID 164 (F): CA 56.523 56.523 56.812 -0.289 RESID 164 (F): CB 42.209 42.209 41.893 0.316 RESID 164 (F): H 9.243 9.243 8.924 0.319 RESID 165 (V): N 125.968 125.968 118.304 7.664 RESID 165 (V): HA 5.045 5.045 4.513 0.532 RESID 165 (V): CA 59.252 59.252 61.969 -2.717 RESID 165 (V): CB 34.104 34.104 34.177 -0.073 RESID 165 (V): H 8.579 8.579 9.123 -0.544 RESID 167 (N): HA 4.417 4.417 5.050 -0.633 RESID 167 (N): C 175.016 175.016 174.410 0.606 RESID 167 (N): CA 53.515 53.515 52.889 0.626 RESID 167 (N): CB 37.868 37.868 39.568 -1.700 RESID 168 (L): N 113.899 113.899 118.774 -4.875 RESID 168 (L): HA 4.268 4.268 4.784 -0.516 RESID 168 (L): CA 52.958 52.958 53.082 -0.124 RESID 168 (L): CB 43.094 43.094 42.629 0.465 RESID 168 (L): H 7.656 7.656 7.610 0.046 RESID 169 (T): HA 3.961 3.961 4.146 -0.185 RESID 169 (T): CA 60.918 60.918 62.488 -1.570 RESID 169 (T): CB 69.187 69.187 69.053 0.134 RESID 170 (Y): N 120.291 120.291 125.700 -5.409 RESID 170 (Y): CA 57.571 57.571 59.530 -1.959 RESID 170 (Y): H 8.350 8.350 8.409 -0.059 RESID 171 (D): N 114.303 114.303 116.780 -2.477 RESID 171 (D): HA 4.665 4.665 4.671 -0.006 RESID 171 (D): C 176.165 176.165 176.387 -0.222 RESID 171 (D): CA 53.828 53.828 55.104 -1.276 RESID 171 (D): CB 40.825 40.825 41.111 -0.286 RESID 171 (D): H 7.581 7.581 8.295 -0.714 RESID 172 (S): N 116.157 116.157 116.488 -0.331 RESID 172 (S): HA 4.380 4.380 4.467 -0.087 RESID 172 (S): C 175.420 175.420 174.570 0.850 RESID 172 (S): CA 58.924 58.924 58.978 -0.055 RESID 172 (S): CB 64.675 64.675 64.225 0.450 RESID 172 (S): H 7.221 7.221 7.875 -0.654 RESID 173 (T): N 113.964 113.964 111.471 2.493 RESID 173 (T): HA 5.038 5.038 4.752 0.286 RESID 173 (T): CA 59.237 59.237 58.575 0.662 RESID 173 (T): CB 70.154 70.154 69.524 0.630 RESID 173 (T): H 9.254 9.254 8.009 1.245 RESID 174 (P): HA 3.965 3.965 4.285 -0.320 RESID 174 (P): C 178.990 178.990 178.852 0.138 RESID 174 (P): CA 65.827 65.827 65.565 0.262 RESID 174 (P): CB 31.547 31.547 32.012 -0.465 RESID 175 (E): N 119.405 119.405 119.473 -0.068 RESID 175 (E): HA 4.016 4.016 4.085 -0.069 RESID 175 (E): C 178.932 178.932 178.150 0.782 RESID 175 (E): CA 60.933 60.933 59.897 1.036 RESID 175 (E): CB 28.356 28.356 29.324 -0.968 RESID 175 (E): H 8.692 8.692 8.671 0.021 RESID 176 (D): N 120.845 120.845 120.770 0.075 RESID 176 (D): HA 4.492 4.492 4.521 -0.029 RESID 176 (D): C 179.823 179.823 178.985 0.838 RESID 176 (D): CA 57.793 57.793 56.954 0.839 RESID 176 (D): CB 41.541 41.541 40.904 0.637 RESID 176 (D): H 7.939 7.939 7.868 0.071 RESID 177 (L): N 118.240 118.240 119.444 -1.204 RESID 177 (L): HA 4.059 4.059 4.161 -0.102 RESID 177 (L): C 178.793 178.793 179.056 -0.263 RESID 177 (L): CA 57.995 57.995 57.939 0.056 RESID 177 (L): CB 42.415 42.415 41.928 0.487 RESID 177 (L): H 7.603 7.603 8.387 -0.784 RESID 178 (T): N 116.861 116.861 116.361 0.500 RESID 178 (T): HA 3.686 3.686 3.988 -0.302 RESID 178 (T): C 176.966 176.966 176.560 0.406 RESID 178 (T): CA 67.701 67.701 67.572 0.129 RESID 178 (T): CB 68.226 68.226 68.365 -0.140 RESID 178 (T): H 8.617 8.617 8.075 0.542 RESID 179 (E): N 123.029 123.029 121.444 1.585 RESID 179 (E): HA 4.015 4.015 4.079 -0.064 RESID 179 (E): C 178.447 178.447 177.891 0.556 RESID 179 (E): CA 59.742 59.742 59.128 0.614 RESID 179 (E): CB 29.412 29.412 29.749 -0.337 RESID 179 (E): H 8.356 8.356 8.082 0.274 RESID 180 (F): N 118.665 118.665 119.342 -0.677 RESID 180 (F): HA 4.255 4.255 4.196 0.059 RESID 180 (F): C 178.367 178.367 176.966 1.401 RESID 180 (F): CA 61.118 61.118 60.527 0.591 RESID 180 (F): CB 40.514 40.514 39.505 1.009 RESID 180 (F): H 7.705 7.705 7.531 0.174 RESID 181 (F): N 113.185 113.185 118.341 -5.156 RESID 181 (F): HA 4.092 4.092 3.836 0.256 RESID 181 (F): C 177.234 177.234 177.813 -0.579 RESID 181 (F): CA 62.747 62.747 61.571 1.176 RESID 181 (F): CB 38.034 38.034 38.980 -0.945 RESID 181 (F): H 8.564 8.564 8.927 -0.363 RESID 182 (S): N 117.147 117.147 113.556 3.591 RESID 182 (S): HA 5.255 5.255 4.175 1.080 RESID 182 (S): C 174.694 174.694 176.679 -1.985 RESID 182 (S): CA 61.462 61.462 60.308 1.154 RESID 182 (S): CB 63.172 63.172 62.295 0.877 RESID 182 (S): H 8.077 8.077 8.487 -0.410 RESID 183 (Q): N 117.568 117.568 122.321 -4.753 RESID 183 (Q): HA 4.062 4.062 4.157 -0.095 RESID 183 (Q): C 177.453 177.453 177.286 0.167 RESID 183 (Q): CA 58.019 58.019 58.252 -0.233 RESID 183 (Q): CB 29.984 29.984 28.498 1.486 RESID 183 (Q): H 7.163 7.163 7.570 -0.407 RESID 184 (I): N 117.195 117.195 116.495 0.700 RESID 184 (I): HA 4.021 4.021 4.102 -0.081 RESID 184 (I): C 175.303 175.303 176.097 -0.794 RESID 184 (I): CA 60.093 60.093 62.206 -2.113 RESID 184 (I): CB 37.043 37.043 38.382 -1.339 RESID 184 (I): H 7.761 7.761 7.796 -0.035 RESID 185 (G): N 105.572 105.572 106.146 -0.574 RESID 185 (G): C 170.411 170.411 172.493 -2.082 RESID 185 (G): CA 44.473 44.473 45.627 -1.154 RESID 185 (G): H 7.329 7.329 7.529 -0.200 RESID 186 (K): N 117.731 117.731 122.713 -4.982 RESID 186 (K): HA 4.191 4.191 4.708 -0.517 RESID 186 (K): C 176.635 176.635 174.634 2.001 RESID 186 (K): CA 57.459 57.459 55.386 2.073 RESID 186 (K): CB 32.474 32.474 35.001 -2.527 RESID 186 (K): H 8.296 8.296 8.037 0.259 RESID 187 (V): N 127.649 127.649 125.355 2.294 RESID 187 (V): HA 4.080 4.080 3.567 0.513 RESID 187 (V): C 176.724 176.724 176.337 0.387 RESID 187 (V): CA 61.686 61.686 62.904 -1.218 RESID 187 (V): CB 33.542 33.542 32.018 1.524 RESID 187 (V): H 8.725 8.725 8.361 0.364 RESID 188 (V): N 128.482 128.482 123.444 5.038 RESID 188 (V): HA 3.724 3.724 4.400 -0.676 RESID 188 (V): C 176.170 176.170 175.965 0.205 RESID 188 (V): CA 64.359 64.359 62.435 1.924 RESID 188 (V): CB 32.817 32.817 33.281 -0.464 RESID 188 (V): H 9.224 9.224 8.895 0.329 RESID 189 (R): N 114.691 114.691 120.679 -5.988 RESID 189 (R): HA 4.453 4.453 4.493 -0.040 RESID 189 (R): C 172.118 172.118 174.433 -2.315 RESID 189 (R): CA 55.276 55.276 55.807 -0.531 RESID 189 (R): CB 32.400 32.400 32.193 0.207 RESID 189 (R): H 7.221 7.221 7.834 -0.613 RESID 190 (A): N 123.740 123.740 127.104 -3.364 RESID 190 (A): HA 5.090 5.090 4.805 0.285 RESID 190 (A): C 174.812 174.812 176.248 -1.436 RESID 190 (A): CA 50.800 50.800 50.758 0.042 RESID 190 (A): CB 23.453 23.453 20.640 2.813 RESID 190 (A): H 8.126 8.126 8.577 -0.451 RESID 191 (D): N 117.983 117.983 122.376 -4.393 RESID 191 (D): HA 4.951 4.951 4.992 -0.041 RESID 191 (D): C 174.117 174.117 174.673 -0.556 RESID 191 (D): CA 53.379 53.379 54.484 -1.105 RESID 191 (D): CB 45.467 45.467 44.079 1.388 RESID 191 (D): H 8.810 8.810 8.552 0.258 RESID 192 (I): N 119.482 119.482 122.532 -3.050 RESID 192 (I): HA 4.363 4.363 4.343 0.020 RESID 192 (I): C 176.289 176.289 174.787 1.502 RESID 192 (I): CA 57.758 57.758 62.158 -4.400 RESID 192 (I): CB 37.752 37.752 40.410 -2.658 RESID 192 (I): H 8.420 8.420 8.504 -0.083 RESID 193 (I): N 128.031 128.031 122.411 5.620 RESID 193 (I): HA 4.103 4.103 4.252 -0.149 RESID 193 (I): CA 61.236 61.236 60.549 0.687 RESID 193 (I): CB 37.317 37.317 36.017 1.300 RESID 193 (I): H 8.395 8.395 7.982 0.413 RESID 194 (T): N 117.495 117.495 117.012 0.483 RESID 194 (T): HA 5.051 5.051 4.687 0.364 RESID 194 (T): CA 59.175 59.175 60.829 -1.654 RESID 194 (T): CB 71.949 71.949 71.633 0.316 RESID 194 (T): H 8.088 8.088 8.113 -0.025 RESID 196 (R): HA 3.921 3.921 4.353 -0.432 RESID 196 (R): CA 56.997 56.997 55.332 1.665 RESID 196 (R): CB 30.689 30.689 30.236 0.453 RESID 197 (G): N 103.986 103.986 106.898 -2.912 RESID 197 (G): CA 45.040 45.040 44.558 0.482 RESID 197 (G): H 8.647 8.647 7.296 1.351 RESID 198 (H): N 118.778 118.778 116.277 2.501 RESID 198 (H): HA 4.805 4.805 4.781 0.024 RESID 198 (H): CA 54.562 54.562 56.336 -1.774 RESID 198 (H): CB 30.115 30.115 30.669 -0.554 RESID 198 (H): H 8.028 8.028 8.628 -0.600 RESID 199 (H): HA 4.110 4.110 4.823 -0.713 RESID 199 (H): CA 57.666 57.666 54.998 2.668 RESID 199 (H): CB 32.477 32.477 29.762 2.715 RESID 201 (G): C 173.435 173.435 173.271 0.164 RESID 201 (G): CA 46.908 46.908 44.701 2.207 RESID 202 (M): N 114.795 114.795 116.103 -1.308 RESID 202 (M): HA 5.253 5.253 5.446 -0.193 RESID 202 (M): C 174.086 174.086 174.520 -0.434 RESID 202 (M): CA 53.424 53.424 54.489 -1.065 RESID 202 (M): CB 37.414 37.414 36.725 0.689 RESID 202 (M): H 7.381 7.381 7.379 0.002 RESID 203 (G): N 108.519 108.519 108.231 0.288 RESID 203 (G): C 169.939 169.939 172.325 -2.386 RESID 203 (G): CA 45.516 45.516 46.245 -0.729 RESID 203 (G): H 8.930 8.930 8.872 0.058 RESID 204 (T): N 109.307 109.307 112.809 -3.502 RESID 204 (T): HA 5.363 5.363 5.224 0.139 RESID 204 (T): C 173.412 173.412 173.036 0.376 RESID 204 (T): CA 59.086 59.086 59.953 -0.867 RESID 204 (T): CB 72.233 72.233 72.460 -0.227 RESID 204 (T): H 8.878 8.878 8.667 0.211 RESID 205 (V): N 119.920 119.920 120.787 -0.867 RESID 205 (V): HA 4.198 4.198 4.285 -0.087 RESID 205 (V): C 172.536 172.536 174.600 -2.064 RESID 205 (V): CA 61.308 61.308 61.727 -0.419 RESID 205 (V): CB 34.756 34.756 33.030 1.726 RESID 205 (V): H 8.039 8.039 8.581 -0.542 RESID 206 (E): N 127.799 127.799 126.977 0.822 RESID 206 (E): HA 4.731 4.731 4.609 0.122 RESID 206 (E): C 175.324 175.324 175.415 -0.091 RESID 206 (E): CA 54.943 54.943 54.579 0.364 RESID 206 (E): CB 32.595 32.595 30.331 2.264 RESID 206 (E): H 8.622 8.622 8.668 -0.046 RESID 207 (F): N 125.872 125.872 122.799 3.073 RESID 207 (F): HA 5.411 5.411 4.857 0.554 RESID 207 (F): C 175.340 175.340 177.419 -2.079 RESID 207 (F): CA 57.473 57.473 57.538 -0.065 RESID 207 (F): CB 41.255 41.255 40.742 0.513 RESID 207 (F): H 9.010 9.010 8.796 0.214 RESID 208 (T): N 109.186 109.186 112.100 -2.914 RESID 208 (T): HA 4.275 4.275 4.191 0.084 RESID 208 (T): C 174.237 174.237 174.977 -0.740 RESID 208 (T): CA 63.173 63.173 63.595 -0.422 RESID 208 (T): CB 70.987 70.987 69.211 1.776 RESID 208 (T): H 9.736 9.736 8.498 1.238 RESID 209 (N): N 114.673 114.673 111.445 3.228 RESID 209 (N): HA 4.836 4.836 4.542 0.294 RESID 209 (N): C 174.245 174.245 174.234 0.011 RESID 209 (N): CA 52.944 52.944 55.327 -2.383 RESID 209 (N): CB 41.333 41.333 36.910 4.423 RESID 209 (N): H 7.654 7.654 8.849 -1.195 RESID 210 (S): N 113.247 113.247 113.939 -0.692 RESID 210 (S): HA 4.286 4.286 4.626 -0.340 RESID 210 (S): C 176.809 176.809 174.199 2.610 RESID 210 (S): CA 60.490 60.490 55.997 4.493 RESID 210 (S): CB 63.283 63.283 64.503 -1.220 RESID 210 (S): H 8.607 8.607 7.464 1.143 RESID 211 (D): N 127.074 127.074 121.087 5.987 RESID 211 (D): HA 4.487 4.487 4.159 0.328 RESID 211 (D): C 178.971 178.971 177.525 1.446 RESID 211 (D): CA 57.524 57.524 57.072 0.452 RESID 211 (D): CB 40.017 40.017 40.899 -0.882 RESID 211 (D): H 8.430 8.430 8.737 -0.307 RESID 212 (D): N 121.159 121.159 118.902 2.257 RESID 212 (D): HA 4.016 4.016 4.373 -0.357 RESID 212 (D): C 176.930 176.930 178.287 -1.357 RESID 212 (D): CA 57.047 57.047 57.062 -0.015 RESID 212 (D): CB 39.207 39.207 40.510 -1.303 RESID 212 (D): H 8.048 8.048 8.362 -0.314 RESID 213 (V): N 118.979 118.979 118.040 0.939 RESID 213 (V): HA 3.256 3.256 2.711 0.545 RESID 213 (V): C 176.598 176.598 176.551 0.047 RESID 213 (V): CA 66.634 66.634 65.433 1.201 RESID 213 (V): CB 31.517 31.517 31.805 -0.288 RESID 213 (V): H 6.408 6.408 8.259 -1.851 RESID 214 (D): N 117.618 117.618 118.602 -0.984 RESID 214 (D): HA 4.322 4.322 4.356 -0.034 RESID 214 (D): C 179.051 179.051 178.387 0.664 RESID 214 (D): CA 57.621 57.621 57.454 0.167 RESID 214 (D): CB 41.161 41.161 40.737 0.424 RESID 214 (D): H 7.252 7.252 7.503 -0.251 RESID 215 (R): N 118.058 118.058 118.584 -0.526 RESID 215 (R): HA 3.874 3.874 4.032 -0.158 RESID 215 (R): C 178.080 178.080 178.186 -0.106 RESID 215 (R): CA 59.778 59.778 58.202 1.576 RESID 215 (R): CB 30.535 30.535 29.729 0.806 RESID 215 (R): H 8.050 8.050 7.371 0.679 RESID 216 (A): N 121.746 121.746 123.579 -1.833 RESID 216 (A): HA 4.028 4.028 3.953 0.075 RESID 216 (A): C 179.582 179.582 179.660 -0.078 RESID 216 (A): CA 55.679 55.679 55.036 0.643 RESID 216 (A): CB 19.163 19.163 18.480 0.683 RESID 216 (A): H 8.374 8.374 7.572 0.802 RESID 217 (I): N 118.266 118.266 119.711 -1.445 RESID 217 (I): HA 3.489 3.489 3.910 -0.421 RESID 217 (I): C 178.360 178.360 177.765 0.595 RESID 217 (I): CA 65.847 65.847 64.388 1.459 RESID 217 (I): CB 39.227 39.227 37.513 1.714 RESID 217 (I): H 8.091 8.091 7.667 0.424 RESID 218 (R): N 117.035 117.035 120.096 -3.061 RESID 218 (R): HA 4.056 4.056 3.972 0.084 RESID 218 (R): C 178.981 178.981 177.702 1.279 RESID 218 (R): CA 59.290 59.290 58.663 0.626 RESID 218 (R): CB 30.460 30.460 29.805 0.655 RESID 218 (R): H 8.051 8.051 7.637 0.414 RESID 219 (Q): N 114.358 114.358 113.685 0.673 RESID 219 (Q): HA 4.101 4.101 4.206 -0.105 RESID 219 (Q): C 178.066 178.066 175.800 2.266 RESID 219 (Q): CA 57.782 57.782 55.598 2.184 RESID 219 (Q): CB 29.583 29.583 29.146 0.437 RESID 219 (Q): H 8.363 8.363 7.722 0.641 RESID 220 (Y): N 113.777 113.777 115.518 -1.741 RESID 220 (Y): HA 5.085 5.085 4.715 0.369 RESID 220 (Y): C 176.227 176.227 175.361 0.866 RESID 220 (Y): CA 57.580 57.580 56.618 0.962 RESID 220 (Y): CB 39.516 39.516 40.315 -0.799 RESID 220 (Y): H 8.256 8.256 7.461 0.795 RESID 221 (D): N 119.689 119.689 121.003 -1.314 RESID 221 (D): HA 4.682 4.682 4.411 0.271 RESID 221 (D): C 178.120 178.120 177.235 0.885 RESID 221 (D): CA 58.312 58.312 56.556 1.756 RESID 221 (D): CB 41.692 41.692 40.662 1.030 RESID 221 (D): H 8.092 8.092 7.974 0.118 RESID 222 (G): N 118.502 118.502 113.422 5.080 RESID 222 (G): C 173.383 173.383 174.309 -0.926 RESID 222 (G): CA 46.114 46.114 45.108 1.006 RESID 222 (G): H 8.719 8.719 8.276 0.443 RESID 223 (A): N 123.071 123.071 125.062 -1.991 RESID 223 (A): HA 4.477 4.477 4.383 0.095 RESID 223 (A): C 175.418 175.418 176.655 -1.237 RESID 223 (A): CA 51.387 51.387 51.842 -0.455 RESID 223 (A): CB 20.259 20.259 18.914 1.345 RESID 223 (A): H 7.985 7.985 7.844 0.141 RESID 224 (F): N 116.971 116.971 123.648 -6.677 RESID 224 (F): HA 4.992 4.992 4.392 0.600 RESID 224 (F): C 175.993 175.993 174.644 1.349 RESID 224 (F): CA 58.217 58.217 59.369 -1.152 RESID 224 (F): CB 40.100 40.100 38.398 1.702 RESID 224 (F): H 8.447 8.447 8.473 -0.026 RESID 225 (F): N 125.180 125.180 127.678 -2.498 RESID 225 (F): HA 4.493 4.493 4.620 -0.127 RESID 225 (F): C 174.544 174.544 175.146 -0.602 RESID 225 (F): CA 56.139 56.139 56.721 -0.582 RESID 225 (F): CB 40.938 40.938 41.235 -0.297 RESID 225 (F): H 9.105 9.105 8.672 0.433 RESID 226 (M): N 126.209 126.209 128.008 -1.799 RESID 226 (M): HA 3.454 3.454 3.867 -0.413 RESID 226 (M): C 174.537 174.537 175.193 -0.656 RESID 226 (M): CA 57.597 57.597 56.218 1.379 RESID 226 (M): CB 29.459 29.459 31.065 -1.606 RESID 226 (M): H 9.028 9.028 8.970 0.058 RESID 227 (D): N 109.577 109.577 115.545 -5.968 RESID 227 (D): HA 4.153 4.153 4.400 -0.247 RESID 227 (D): C 174.977 174.977 174.857 0.120 RESID 227 (D): CA 55.721 55.721 55.626 0.096 RESID 227 (D): CB 39.977 39.977 40.797 -0.820 RESID 227 (D): H 8.292 8.292 8.783 -0.491 RESID 228 (R): N 118.066 118.066 119.685 -1.619 RESID 228 (R): HA 4.593 4.593 4.668 -0.075 RESID 228 (R): C 173.905 173.905 174.574 -0.669 RESID 228 (R): CA 54.376 54.376 54.612 -0.236 RESID 228 (R): CB 33.387 33.387 32.939 0.448 RESID 228 (R): H 7.610 7.610 7.467 0.143 RESID 229 (K): N 122.075 122.075 127.929 -5.854 RESID 229 (K): HA 4.249 4.249 3.914 0.335 RESID 229 (K): C 177.043 177.043 176.735 0.308 RESID 229 (K): CA 55.677 55.677 56.218 -0.541 RESID 229 (K): CB 32.146 32.146 31.125 1.021 RESID 229 (K): H 8.348 8.348 8.435 -0.087 RESID 230 (I): N 123.183 123.183 123.503 -0.320 RESID 230 (I): HA 4.786 4.786 4.005 0.781 RESID 230 (I): CA 61.410 61.410 61.921 -0.511 RESID 230 (I): CB 40.539 40.539 38.760 1.779 RESID 230 (I): H 8.741 8.741 8.316 0.424 RESID 231 (F): N 118.603 118.603 125.982 -7.379 RESID 231 (F): HA 5.678 5.678 5.664 0.014 RESID 231 (F): CA 54.470 54.470 56.557 -2.087 RESID 231 (F): CB 42.065 42.065 42.724 -0.659 RESID 231 (F): H 7.569 7.569 8.244 -0.675 RESID 232 (V): N 123.454 123.454 125.098 -1.644 RESID 232 (V): HA 5.054 5.054 4.309 0.745 RESID 232 (V): C 174.146 174.146 173.127 1.019 RESID 232 (V): CA 61.131 61.131 61.011 0.120 RESID 232 (V): CB 35.551 35.551 35.662 -0.111 RESID 232 (V): H 9.221 9.221 8.927 0.294 RESID 233 (R): N 122.519 122.519 126.812 -4.293 RESID 233 (R): HA 4.889 4.889 4.563 0.326 RESID 233 (R): C 174.750 174.750 175.608 -0.858 RESID 233 (R): CA 53.555 53.555 54.720 -1.165 RESID 233 (R): CB 34.467 34.467 32.426 2.041 RESID 233 (R): H 9.087 9.087 8.449 0.638 RESID 234 (Q): N 120.888 120.888 122.373 -1.485 RESID 234 (Q): HA 4.275 4.275 4.201 0.074 RESID 234 (Q): C 175.617 175.617 176.491 -0.874 RESID 234 (Q): CA 57.371 57.371 56.606 0.765 RESID 234 (Q): CB 29.362 29.362 29.087 0.275 RESID 234 (Q): H 8.928 8.928 8.426 0.502 RESID 235 (D): N 124.925 124.925 119.949 4.976 RESID 235 (D): HA 4.835 4.835 4.499 0.336 RESID 235 (D): CA 53.813 53.813 55.010 -1.197 RESID 235 (D): CB 41.617 41.617 41.195 0.422 RESID 235 (D): H 8.277 8.277 8.836 -0.559 N HA C CA CB H RESID 144 (A): 3.268 0.177 1.126 -0.168 1.059 0.195 RESID 145 (R): -0.497 0.057 -0.404 0.155 -0.157 0.297 RESID 146 (E): -2.639 -0.181 1.380 0.636 -0.410 -0.210 RESID 147 (L): 4.095 -0.685 1.982 1.207 -2.046 -0.362 RESID 148 (D): 1.145 -0.643 1.930 0.527 -2.189 -0.781 RESID 149 (S): 0.879 -0.414 2.341 1.121 -2.408 -0.056 RESID 150 (T): 0.782 -0.486 2.370 0.725 -0.181 0.364 RESID 151 (Y): 1.355 -0.255 0.898 1.159 -1.302 -0.037 RESID 152 (E): 1.282 -0.384 -0.017 0.062 0.170 -0.634 RESID 153 (E): 1.808 -0.251 1.004 0.095 0.268 -0.138 RESID 154 (K): 2.057 -0.465 1.509 1.153 -1.778 0.446 RESID 155 (V): -0.341 -0.264 1.752 -0.130 -1.311 -0.106 RESID 156 (N): -2.192 -0.462 1.795 0.207 -1.526 0.113 RESID 157 (R): 2.576 -0.521 1.149 -0.101 -0.996 -0.366 RESID 158 (N): 0.534 -0.014 ----- -0.520 -3.377 -0.789 RESID 159 (Y): -9.626 ----- ----- -2.145 ----- -0.892 RESID 162 (S): ----- 1.272 1.655 -0.524 1.068 ----- RESID 163 (I): -3.446 0.400 0.692 -1.212 -0.316 1.147 RESID 164 (F): -0.277 -0.399 -1.468 -0.289 0.316 0.319 RESID 165 (V): 7.664 0.532 ----- -2.717 -0.073 -0.544 RESID 167 (N): ----- -0.633 0.606 0.626 -1.700 ----- RESID 168 (L): -4.875 -0.516 ----- -0.124 0.465 0.046 RESID 169 (T): ----- -0.185 ----- -1.570 0.134 ----- RESID 170 (Y): -5.409 ----- ----- -1.959 ----- -0.059 RESID 171 (D): -2.477 -0.006 -0.222 -1.276 -0.286 -0.714 RESID 172 (S): -0.331 -0.087 0.850 -0.055 0.450 -0.654 RESID 173 (T): 2.493 0.286 ----- 0.662 0.630 1.245 RESID 174 (P): ----- -0.320 0.138 0.262 -0.465 ----- RESID 175 (E): -0.068 -0.069 0.782 1.036 -0.968 0.021 RESID 176 (D): 0.075 -0.029 0.838 0.839 0.637 0.071 RESID 177 (L): -1.204 -0.102 -0.263 0.056 0.487 -0.784 RESID 178 (T): 0.500 -0.302 0.406 0.129 -0.140 0.542 RESID 179 (E): 1.585 -0.064 0.556 0.614 -0.337 0.274 RESID 180 (F): -0.677 0.059 1.401 0.591 1.009 0.174 RESID 181 (F): -5.156 0.256 -0.579 1.176 -0.945 -0.363 RESID 182 (S): 3.591 1.080 -1.985 1.154 0.877 -0.410 RESID 183 (Q): -4.753 -0.095 0.167 -0.233 1.486 -0.407 RESID 184 (I): 0.700 -0.081 -0.794 -2.113 -1.339 -0.035 RESID 185 (G): -0.574 ----- -2.082 -1.154 ----- -0.200 RESID 186 (K): -4.982 -0.517 2.001 2.073 -2.527 0.259 RESID 187 (V): 2.294 0.513 0.387 -1.218 1.524 0.364 RESID 188 (V): 5.038 -0.676 0.205 1.924 -0.464 0.329 RESID 189 (R): -5.988 -0.040 -2.315 -0.531 0.207 -0.613 RESID 190 (A): -3.364 0.285 -1.436 0.042 2.813 -0.451 RESID 191 (D): -4.393 -0.041 -0.556 -1.105 1.388 0.258 RESID 192 (I): -3.050 0.020 1.502 -4.400 -2.658 -0.083 RESID 193 (I): 5.620 -0.149 ----- 0.687 1.300 0.413 RESID 194 (T): 0.483 0.364 ----- -1.654 0.316 -0.025 RESID 196 (R): ----- -0.432 ----- 1.665 0.453 ----- RESID 197 (G): -2.912 ----- ----- 0.482 ----- 1.351 RESID 198 (H): 2.501 0.024 ----- -1.774 -0.554 -0.600 RESID 199 (H): ----- -0.713 ----- 2.668 2.715 ----- RESID 201 (G): ----- ----- 0.164 2.207 ----- ----- RESID 202 (M): -1.308 -0.193 -0.434 -1.065 0.689 0.002 RESID 203 (G): 0.288 ----- -2.386 -0.729 ----- 0.058 RESID 204 (T): -3.502 0.139 0.376 -0.867 -0.227 0.211 RESID 205 (V): -0.867 -0.087 -2.064 -0.419 1.726 -0.542 RESID 206 (E): 0.822 0.122 -0.091 0.364 2.264 -0.046 RESID 207 (F): 3.073 0.554 -2.079 -0.065 0.513 0.214 RESID 208 (T): -2.914 0.084 -0.740 -0.422 1.776 1.238 RESID 209 (N): 3.228 0.294 0.011 -2.383 4.423 -1.195 RESID 210 (S): -0.692 -0.340 2.610 4.493 -1.220 1.143 RESID 211 (D): 5.987 0.328 1.446 0.452 -0.882 -0.307 RESID 212 (D): 2.257 -0.357 -1.357 -0.015 -1.303 -0.314 RESID 213 (V): 0.939 0.545 0.047 1.201 -0.288 -1.851 RESID 214 (D): -0.984 -0.034 0.664 0.167 0.424 -0.251 RESID 215 (R): -0.526 -0.158 -0.106 1.576 0.806 0.679 RESID 216 (A): -1.833 0.075 -0.078 0.643 0.683 0.802 RESID 217 (I): -1.445 -0.421 0.595 1.459 1.714 0.424 RESID 218 (R): -3.061 0.084 1.279 0.626 0.655 0.414 RESID 219 (Q): 0.673 -0.105 2.266 2.184 0.437 0.641 RESID 220 (Y): -1.741 0.369 0.866 0.962 -0.799 0.795 RESID 221 (D): -1.314 0.271 0.885 1.756 1.030 0.118 RESID 222 (G): 5.080 ----- -0.926 1.006 ----- 0.443 RESID 223 (A): -1.991 0.095 -1.237 -0.455 1.345 0.141 RESID 224 (F): -6.677 0.600 1.349 -1.152 1.702 -0.026 RESID 225 (F): -2.498 -0.127 -0.602 -0.582 -0.297 0.433 RESID 226 (M): -1.799 -0.413 -0.656 1.379 -1.606 0.058 RESID 227 (D): -5.968 -0.247 0.120 0.096 -0.820 -0.491 RESID 228 (R): -1.619 -0.075 -0.669 -0.236 0.448 0.143 RESID 229 (K): -5.854 0.335 0.308 -0.541 1.021 -0.087 RESID 230 (I): -0.320 0.781 ----- -0.511 1.779 0.424 RESID 231 (F): -7.379 0.014 ----- -2.087 -0.659 -0.675 RESID 232 (V): -1.644 0.745 1.019 0.120 -0.111 0.294 RESID 233 (R): -4.293 0.326 -0.858 -1.165 2.041 0.638 RESID 234 (Q): -1.485 0.074 -0.874 0.765 0.275 0.502 RESID 235 (D): 4.976 0.336 ----- -1.197 0.422 -0.559 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 80 Average Difference: 0.641 +/- 3.314 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 90 Average Difference: 0.019 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 72 Average Difference: -0.256 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 88 Average Difference: -0.055 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 81 Average Difference: -0.090 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 80 Average Difference: -0.017 +/- 0.568 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.256 0.245 RESID 143 (S): C 174.327 174.327 172.992 1.335 RESID 143 (S): CA 58.230 58.230 58.086 0.144 RESID 143 (S): CB 64.076 64.076 63.688 0.388 RESID 144 (A): N 126.127 126.127 123.226 2.901 RESID 144 (A): HA 4.328 4.328 4.568 -0.240 RESID 144 (A): C 177.793 177.793 175.579 2.214 RESID 144 (A): CA 52.733 52.733 51.955 0.779 RESID 144 (A): CB 19.039 19.039 20.554 -1.515 RESID 144 (A): H 8.521 8.521 8.081 0.440 RESID 145 (R): N 120.010 120.010 121.407 -1.397 RESID 145 (R): HA 4.279 4.279 4.642 -0.363 RESID 145 (R): C 176.435 176.435 174.508 1.927 RESID 145 (R): CA 56.209 56.209 55.779 0.430 RESID 145 (R): CB 30.643 30.643 31.231 -0.588 RESID 145 (R): H 8.298 8.298 8.796 -0.498 RESID 146 (E): N 121.796 121.796 123.198 -1.402 RESID 146 (E): HA 4.240 4.240 4.403 -0.163 RESID 146 (E): C 176.617 176.617 177.702 -1.085 RESID 146 (E): CA 56.707 56.707 56.893 -0.186 RESID 146 (E): CB 30.008 30.008 30.015 -0.007 RESID 146 (E): H 8.399 8.399 8.669 -0.270 RESID 147 (L): N 122.268 122.268 117.483 4.785 RESID 147 (L): HA 4.316 4.316 3.912 0.404 RESID 147 (L): C 177.156 177.156 176.282 0.874 RESID 147 (L): CA 55.213 55.213 56.061 -0.848 RESID 147 (L): CB 42.229 42.229 40.719 1.510 RESID 147 (L): H 8.219 8.219 8.157 0.062 RESID 148 (D): N 120.880 120.880 121.391 -0.511 RESID 148 (D): HA 4.631 4.631 4.682 -0.051 RESID 148 (D): C 176.572 176.572 176.071 0.501 RESID 148 (D): CA 54.369 54.369 55.635 -1.266 RESID 148 (D): CB 41.162 41.162 41.117 0.045 RESID 148 (D): H 8.262 8.262 7.979 0.283 RESID 149 (S): N 116.535 116.535 117.992 -1.457 RESID 149 (S): HA 4.478 4.478 4.768 -0.290 RESID 149 (S): C 174.960 174.960 173.135 1.825 RESID 149 (S): CA 58.794 58.794 58.131 0.663 RESID 149 (S): CB 63.605 63.605 64.175 -0.570 RESID 149 (S): H 8.301 8.301 8.329 -0.028 RESID 150 (T): N 115.401 115.401 116.232 -0.831 RESID 150 (T): HA 4.288 4.288 4.894 -0.606 RESID 150 (T): C 174.560 174.560 172.326 2.234 RESID 150 (T): CA 62.479 62.479 62.129 0.350 RESID 150 (T): CB 69.582 69.582 69.806 -0.224 RESID 150 (T): H 8.226 8.226 8.498 -0.272 RESID 151 (Y): N 122.283 122.283 121.718 0.565 RESID 151 (Y): HA 4.495 4.495 5.031 -0.536 RESID 151 (Y): C 175.600 175.600 173.705 1.895 RESID 151 (Y): CA 58.422 58.422 57.736 0.686 RESID 151 (Y): CB 38.691 38.691 40.399 -1.708 RESID 151 (Y): H 8.087 8.087 8.726 -0.639 RESID 152 (E): N 122.693 122.693 124.248 -1.555 RESID 152 (E): HA 4.195 4.195 4.520 -0.325 RESID 152 (E): C 175.991 175.991 173.840 2.151 RESID 152 (E): CA 56.443 56.443 55.015 1.428 RESID 152 (E): CB 30.559 30.559 33.435 -2.876 RESID 152 (E): H 8.140 8.140 7.879 0.261 RESID 153 (E): N 122.225 122.225 121.403 0.822 RESID 153 (E): HA 4.184 4.184 4.376 -0.192 RESID 153 (E): C 176.501 176.501 175.575 0.926 RESID 153 (E): CA 56.672 56.672 56.181 0.491 RESID 153 (E): CB 30.187 30.187 31.486 -1.299 RESID 153 (E): H 8.280 8.280 8.382 -0.102 RESID 154 (K): N 122.537 122.537 125.543 -3.006 RESID 154 (K): HA 4.298 4.298 4.275 0.023 RESID 154 (K): C 176.541 176.541 176.218 0.323 RESID 154 (K): CA 56.317 56.317 56.022 0.295 RESID 154 (K): CB 32.681 32.681 31.007 1.674 RESID 154 (K): H 8.311 8.311 8.504 -0.193 RESID 155 (V): N 120.637 120.637 118.361 2.276 RESID 155 (V): HA 4.062 4.062 3.995 0.067 RESID 155 (V): C 175.756 175.756 175.519 0.237 RESID 155 (V): CA 62.132 62.132 63.456 -1.325 RESID 155 (V): CB 32.845 32.845 32.226 0.619 RESID 155 (V): H 8.032 8.032 7.830 0.202 RESID 156 (N): N 122.651 122.651 124.042 -1.391 RESID 156 (N): HA 4.679 4.679 4.666 0.013 RESID 156 (N): C 174.685 174.685 174.834 -0.149 RESID 156 (N): CA 53.049 53.049 53.107 -0.058 RESID 156 (N): CB 38.609 38.609 39.514 -0.905 RESID 156 (N): H 8.477 8.477 8.765 -0.288 RESID 157 (R): N 121.783 121.783 119.510 2.273 RESID 157 (R): HA 4.212 4.212 4.049 0.163 RESID 157 (R): C 174.940 174.940 176.210 -1.270 RESID 157 (R): CA 55.596 55.596 56.562 -0.966 RESID 157 (R): CB 31.312 31.312 29.506 1.806 RESID 157 (R): H 8.023 8.023 8.259 -0.236 RESID 158 (N): N 120.594 120.594 118.829 1.765 RESID 158 (N): HA 4.675 4.675 4.608 0.067 RESID 158 (N): CA 52.438 52.438 54.302 -1.864 RESID 158 (N): CB 38.000 38.000 38.719 -0.719 RESID 158 (N): H 8.405 8.405 8.657 -0.252 RESID 159 (Y): N 113.919 113.919 114.214 -0.295 RESID 159 (Y): CA 57.472 57.472 57.217 0.255 RESID 159 (Y): H 7.781 7.781 7.242 0.539 RESID 162 (S): HA 5.914 5.914 5.031 0.883 RESID 162 (S): C 173.659 173.659 172.074 1.585 RESID 162 (S): CA 57.360 57.360 57.527 -0.167 RESID 162 (S): CB 65.974 65.974 66.019 -0.045 RESID 163 (I): N 113.537 113.537 113.939 -0.402 RESID 163 (I): HA 5.049 5.049 4.922 0.127 RESID 163 (I): C 173.998 173.998 173.598 0.400 RESID 163 (I): CA 59.035 59.035 59.963 -0.928 RESID 163 (I): CB 40.642 40.642 41.828 -1.186 RESID 163 (I): H 8.975 8.975 8.835 0.140 RESID 164 (F): N 123.425 123.425 126.152 -2.727 RESID 164 (F): HA 4.933 4.933 5.235 -0.302 RESID 164 (F): C 173.607 173.607 173.653 -0.046 RESID 164 (F): CA 56.523 56.523 56.282 0.241 RESID 164 (F): CB 42.209 42.209 42.277 -0.068 RESID 164 (F): H 9.243 9.243 8.158 1.085 RESID 165 (V): N 125.968 125.968 124.381 1.587 RESID 165 (V): HA 5.045 5.045 4.806 0.239 RESID 165 (V): CA 59.252 59.252 60.188 -0.936 RESID 165 (V): CB 34.104 34.104 34.354 -0.250 RESID 165 (V): H 8.579 8.579 8.043 0.536 RESID 167 (N): HA 4.417 4.417 4.362 0.055 RESID 167 (N): C 175.016 175.016 176.120 -1.104 RESID 167 (N): CA 53.515 53.515 55.947 -2.432 RESID 167 (N): CB 37.868 37.868 38.646 -0.778 RESID 168 (L): N 113.899 113.899 112.715 1.184 RESID 168 (L): HA 4.268 4.268 3.992 0.276 RESID 168 (L): CA 52.958 52.958 55.968 -3.010 RESID 168 (L): CB 43.094 43.094 41.273 1.821 RESID 168 (L): H 7.656 7.656 7.668 -0.012 RESID 169 (T): HA 3.961 3.961 4.386 -0.425 RESID 169 (T): CA 60.918 60.918 61.301 -0.383 RESID 169 (T): CB 69.187 69.187 67.775 1.412 RESID 170 (Y): N 120.291 120.291 128.116 -7.825 RESID 170 (Y): CA 57.571 57.571 59.607 -2.036 RESID 170 (Y): H 8.350 8.350 8.022 0.328 RESID 171 (D): N 114.303 114.303 118.039 -3.736 RESID 171 (D): HA 4.665 4.665 4.574 0.091 RESID 171 (D): C 176.165 176.165 175.996 0.169 RESID 171 (D): CA 53.828 53.828 55.535 -1.707 RESID 171 (D): CB 40.825 40.825 41.137 -0.312 RESID 171 (D): H 7.581 7.581 8.396 -0.815 RESID 172 (S): N 116.157 116.157 114.885 1.272 RESID 172 (S): HA 4.380 4.380 4.581 -0.201 RESID 172 (S): C 175.420 175.420 174.071 1.349 RESID 172 (S): CA 58.924 58.924 57.807 1.117 RESID 172 (S): CB 64.675 64.675 64.157 0.518 RESID 172 (S): H 7.221 7.221 7.760 -0.539 RESID 173 (T): N 113.964 113.964 115.850 -1.886 RESID 173 (T): HA 5.038 5.038 4.565 0.473 RESID 173 (T): CA 59.237 59.237 59.349 -0.112 RESID 173 (T): CB 70.154 70.154 68.390 1.764 RESID 173 (T): H 9.254 9.254 8.243 1.011 RESID 174 (P): HA 3.965 3.965 4.218 -0.253 RESID 174 (P): C 178.990 178.990 178.173 0.817 RESID 174 (P): CA 65.827 65.827 65.023 0.804 RESID 174 (P): CB 31.547 31.547 31.793 -0.246 RESID 175 (E): N 119.405 119.405 117.784 1.621 RESID 175 (E): HA 4.016 4.016 4.152 -0.136 RESID 175 (E): C 178.932 178.932 178.711 0.221 RESID 175 (E): CA 60.933 60.933 58.964 1.969 RESID 175 (E): CB 28.356 28.356 28.526 -0.169 RESID 175 (E): H 8.692 8.692 8.662 0.030 RESID 176 (D): N 120.845 120.845 120.746 0.099 RESID 176 (D): HA 4.492 4.492 4.538 -0.046 RESID 176 (D): C 179.823 179.823 178.549 1.274 RESID 176 (D): CA 57.793 57.793 56.885 0.908 RESID 176 (D): CB 41.541 41.541 40.990 0.550 RESID 176 (D): H 7.939 7.939 8.025 -0.086 RESID 177 (L): N 118.240 118.240 119.539 -1.299 RESID 177 (L): HA 4.059 4.059 4.180 -0.121 RESID 177 (L): C 178.793 178.793 178.834 -0.041 RESID 177 (L): CA 57.995 57.995 57.434 0.561 RESID 177 (L): CB 42.415 42.415 42.058 0.357 RESID 177 (L): H 7.603 7.603 7.577 0.026 RESID 178 (T): N 116.861 116.861 116.762 0.099 RESID 178 (T): HA 3.686 3.686 3.977 -0.291 RESID 178 (T): C 176.966 176.966 176.303 0.663 RESID 178 (T): CA 67.701 67.701 68.001 -0.301 RESID 178 (T): CB 68.226 68.226 68.254 -0.028 RESID 178 (T): H 8.617 8.617 8.156 0.461 RESID 179 (E): N 123.029 123.029 121.428 1.601 RESID 179 (E): HA 4.015 4.015 4.057 -0.042 RESID 179 (E): C 178.447 178.447 178.767 -0.320 RESID 179 (E): CA 59.742 59.742 59.196 0.546 RESID 179 (E): CB 29.412 29.412 29.684 -0.272 RESID 179 (E): H 8.356 8.356 8.103 0.253 RESID 180 (F): N 118.665 118.665 120.740 -2.075 RESID 180 (F): HA 4.255 4.255 4.040 0.215 RESID 180 (F): C 178.367 178.367 177.256 1.111 RESID 180 (F): CA 61.118 61.118 60.695 0.423 RESID 180 (F): CB 40.514 40.514 38.762 1.752 RESID 180 (F): H 7.705 7.705 7.556 0.149 RESID 181 (F): N 113.185 113.185 117.334 -4.149 RESID 181 (F): HA 4.092 4.092 4.175 -0.083 RESID 181 (F): C 177.234 177.234 178.343 -1.109 RESID 181 (F): CA 62.747 62.747 60.958 1.789 RESID 181 (F): CB 38.034 38.034 38.923 -0.889 RESID 181 (F): H 8.564 8.564 8.602 -0.038 RESID 182 (S): N 117.147 117.147 114.646 2.501 RESID 182 (S): HA 5.255 5.255 4.159 1.096 RESID 182 (S): C 174.694 174.694 176.103 -1.409 RESID 182 (S): CA 61.462 61.462 60.585 0.877 RESID 182 (S): CB 63.172 63.172 62.622 0.550 RESID 182 (S): H 8.077 8.077 8.627 -0.550 RESID 183 (Q): N 117.568 117.568 119.643 -2.075 RESID 183 (Q): HA 4.062 4.062 4.166 -0.104 RESID 183 (Q): C 177.453 177.453 177.662 -0.209 RESID 183 (Q): CA 58.019 58.019 57.806 0.213 RESID 183 (Q): CB 29.984 29.984 28.492 1.492 RESID 183 (Q): H 7.163 7.163 7.782 -0.619 RESID 184 (I): N 117.195 117.195 117.473 -0.278 RESID 184 (I): HA 4.021 4.021 3.996 0.025 RESID 184 (I): C 175.303 175.303 177.091 -1.788 RESID 184 (I): CA 60.093 60.093 61.559 -1.466 RESID 184 (I): CB 37.043 37.043 38.192 -1.149 RESID 184 (I): H 7.761 7.761 7.462 0.299 RESID 185 (G): N 105.572 105.572 106.113 -0.541 RESID 185 (G): C 170.411 170.411 172.841 -2.430 RESID 185 (G): CA 44.473 44.473 44.807 -0.334 RESID 185 (G): H 7.329 7.329 7.807 -0.478 RESID 186 (K): N 117.731 117.731 118.251 -0.520 RESID 186 (K): HA 4.191 4.191 3.790 0.401 RESID 186 (K): C 176.635 176.635 173.896 2.739 RESID 186 (K): CA 57.459 57.459 56.639 0.820 RESID 186 (K): CB 32.474 32.474 33.124 -0.650 RESID 186 (K): H 8.296 8.296 8.199 0.097 RESID 187 (V): N 127.649 127.649 122.814 4.835 RESID 187 (V): HA 4.080 4.080 3.678 0.402 RESID 187 (V): C 176.724 176.724 174.944 1.780 RESID 187 (V): CA 61.686 61.686 61.127 0.559 RESID 187 (V): CB 33.542 33.542 33.852 -0.310 RESID 187 (V): H 8.725 8.725 8.266 0.459 RESID 188 (V): N 128.482 128.482 121.698 6.784 RESID 188 (V): HA 3.724 3.724 4.366 -0.642 RESID 188 (V): C 176.170 176.170 176.020 0.150 RESID 188 (V): CA 64.359 64.359 62.369 1.990 RESID 188 (V): CB 32.817 32.817 32.744 0.073 RESID 188 (V): H 9.224 9.224 8.798 0.426 RESID 189 (R): N 114.691 114.691 119.543 -4.852 RESID 189 (R): HA 4.453 4.453 4.548 -0.095 RESID 189 (R): C 172.118 172.118 173.879 -1.761 RESID 189 (R): CA 55.276 55.276 55.735 -0.459 RESID 189 (R): CB 32.400 32.400 33.702 -1.302 RESID 189 (R): H 7.221 7.221 7.864 -0.643 RESID 190 (A): N 123.740 123.740 125.574 -1.834 RESID 190 (A): HA 5.090 5.090 5.240 -0.150 RESID 190 (A): C 174.812 174.812 175.182 -0.370 RESID 190 (A): CA 50.800 50.800 51.265 -0.465 RESID 190 (A): CB 23.453 23.453 22.404 1.049 RESID 190 (A): H 8.126 8.126 8.443 -0.317 RESID 191 (D): N 117.983 117.983 120.597 -2.614 RESID 191 (D): HA 4.951 4.951 4.965 -0.014 RESID 191 (D): C 174.117 174.117 175.525 -1.408 RESID 191 (D): CA 53.379 53.379 53.367 0.012 RESID 191 (D): CB 45.467 45.467 44.569 0.898 RESID 191 (D): H 8.810 8.810 8.826 -0.016 RESID 192 (I): N 119.482 119.482 121.694 -2.212 RESID 192 (I): HA 4.363 4.363 4.382 -0.019 RESID 192 (I): C 176.289 176.289 176.275 0.014 RESID 192 (I): CA 57.758 57.758 60.060 -2.302 RESID 192 (I): CB 37.752 37.752 39.061 -1.309 RESID 192 (I): H 8.420 8.420 8.633 -0.213 RESID 193 (I): N 128.031 128.031 123.620 4.411 RESID 193 (I): HA 4.103 4.103 4.119 -0.016 RESID 193 (I): CA 61.236 61.236 61.870 -0.634 RESID 193 (I): CB 37.317 37.317 36.056 1.261 RESID 193 (I): H 8.395 8.395 8.433 -0.038 RESID 194 (T): N 117.495 117.495 116.623 0.872 RESID 194 (T): HA 5.051 5.051 4.620 0.431 RESID 194 (T): CA 59.175 59.175 60.394 -1.219 RESID 194 (T): CB 71.949 71.949 71.308 0.641 RESID 194 (T): H 8.088 8.088 8.202 -0.114 RESID 196 (R): HA 3.921 3.921 4.066 -0.145 RESID 196 (R): CA 56.997 56.997 57.228 -0.231 RESID 196 (R): CB 30.689 30.689 30.086 0.603 RESID 197 (G): N 103.986 103.986 107.029 -3.043 RESID 197 (G): CA 45.040 45.040 44.925 0.115 RESID 197 (G): H 8.647 8.647 8.164 0.483 RESID 198 (H): N 118.778 118.778 120.462 -1.684 RESID 198 (H): HA 4.805 4.805 4.661 0.144 RESID 198 (H): CA 54.562 54.562 55.257 -0.695 RESID 198 (H): CB 30.115 30.115 32.727 -2.612 RESID 198 (H): H 8.028 8.028 8.422 -0.394 RESID 199 (H): HA 4.110 4.110 4.363 -0.253 RESID 199 (H): CA 57.666 57.666 56.184 1.482 RESID 199 (H): CB 32.477 32.477 30.094 2.383 RESID 201 (G): C 173.435 173.435 172.719 0.716 RESID 201 (G): CA 46.908 46.908 43.932 2.976 RESID 202 (M): N 114.795 114.795 117.757 -2.962 RESID 202 (M): HA 5.253 5.253 5.374 -0.121 RESID 202 (M): C 174.086 174.086 174.016 0.070 RESID 202 (M): CA 53.424 53.424 54.675 -1.251 RESID 202 (M): CB 37.414 37.414 36.324 1.090 RESID 202 (M): H 7.381 7.381 8.268 -0.887 RESID 203 (G): N 108.519 108.519 105.862 2.657 RESID 203 (G): C 169.939 169.939 171.917 -1.978 RESID 203 (G): CA 45.516 45.516 45.064 0.452 RESID 203 (G): H 8.930 8.930 8.308 0.622 RESID 204 (T): N 109.307 109.307 114.820 -5.513 RESID 204 (T): HA 5.363 5.363 5.282 0.081 RESID 204 (T): C 173.412 173.412 172.969 0.443 RESID 204 (T): CA 59.086 59.086 62.089 -3.003 RESID 204 (T): CB 72.233 72.233 72.883 -0.650 RESID 204 (T): H 8.878 8.878 8.717 0.161 RESID 205 (V): N 119.920 119.920 122.825 -2.905 RESID 205 (V): HA 4.198 4.198 4.708 -0.510 RESID 205 (V): C 172.536 172.536 174.015 -1.479 RESID 205 (V): CA 61.308 61.308 61.238 0.070 RESID 205 (V): CB 34.756 34.756 35.760 -1.004 RESID 205 (V): H 8.039 8.039 9.211 -1.172 RESID 206 (E): N 127.799 127.799 123.462 4.337 RESID 206 (E): HA 4.731 4.731 4.922 -0.191 RESID 206 (E): C 175.324 175.324 175.287 0.037 RESID 206 (E): CA 54.943 54.943 54.920 0.023 RESID 206 (E): CB 32.595 32.595 32.852 -0.257 RESID 206 (E): H 8.622 8.622 8.955 -0.333 RESID 207 (F): N 125.872 125.872 122.697 3.175 RESID 207 (F): HA 5.411 5.411 4.769 0.642 RESID 207 (F): C 175.340 175.340 177.078 -1.738 RESID 207 (F): CA 57.473 57.473 57.266 0.207 RESID 207 (F): CB 41.255 41.255 41.282 -0.027 RESID 207 (F): H 9.010 9.010 8.614 0.396 RESID 208 (T): N 109.186 109.186 112.367 -3.181 RESID 208 (T): HA 4.275 4.275 4.177 0.098 RESID 208 (T): C 174.237 174.237 174.920 -0.683 RESID 208 (T): CA 63.173 63.173 63.324 -0.151 RESID 208 (T): CB 70.987 70.987 69.191 1.796 RESID 208 (T): H 9.736 9.736 8.850 0.886 RESID 209 (N): N 114.673 114.673 115.401 -0.728 RESID 209 (N): HA 4.836 4.836 4.613 0.223 RESID 209 (N): C 174.245 174.245 173.849 0.396 RESID 209 (N): CA 52.944 52.944 53.920 -0.976 RESID 209 (N): CB 41.333 41.333 37.343 3.990 RESID 209 (N): H 7.654 7.654 8.772 -1.118 RESID 210 (S): N 113.247 113.247 112.846 0.401 RESID 210 (S): HA 4.286 4.286 4.540 -0.254 RESID 210 (S): C 176.809 176.809 174.072 2.737 RESID 210 (S): CA 60.490 60.490 57.012 3.478 RESID 210 (S): CB 63.283 63.283 64.614 -1.331 RESID 210 (S): H 8.607 8.607 7.735 0.872 RESID 211 (D): N 127.074 127.074 123.214 3.860 RESID 211 (D): HA 4.487 4.487 4.378 0.109 RESID 211 (D): C 178.971 178.971 177.265 1.706 RESID 211 (D): CA 57.524 57.524 56.752 0.772 RESID 211 (D): CB 40.017 40.017 40.521 -0.504 RESID 211 (D): H 8.430 8.430 8.769 -0.339 RESID 212 (D): N 121.159 121.159 120.465 0.694 RESID 212 (D): HA 4.016 4.016 4.319 -0.303 RESID 212 (D): C 176.930 176.930 177.884 -0.954 RESID 212 (D): CA 57.047 57.047 57.395 -0.348 RESID 212 (D): CB 39.207 39.207 40.523 -1.316 RESID 212 (D): H 8.048 8.048 8.368 -0.320 RESID 213 (V): N 118.979 118.979 118.312 0.667 RESID 213 (V): HA 3.256 3.256 2.943 0.313 RESID 213 (V): C 176.598 176.598 177.420 -0.822 RESID 213 (V): CA 66.634 66.634 66.080 0.554 RESID 213 (V): CB 31.517 31.517 31.354 0.163 RESID 213 (V): H 6.408 6.408 8.277 -1.869 RESID 214 (D): N 117.618 117.618 119.883 -2.265 RESID 214 (D): HA 4.322 4.322 4.399 -0.077 RESID 214 (D): C 179.051 179.051 178.418 0.633 RESID 214 (D): CA 57.621 57.621 57.053 0.568 RESID 214 (D): CB 41.161 41.161 40.874 0.287 RESID 214 (D): H 7.252 7.252 7.420 -0.168 RESID 215 (R): N 118.058 118.058 118.402 -0.344 RESID 215 (R): HA 3.874 3.874 4.042 -0.168 RESID 215 (R): C 178.080 178.080 178.355 -0.275 RESID 215 (R): CA 59.778 59.778 57.695 2.083 RESID 215 (R): CB 30.535 30.535 29.728 0.807 RESID 215 (R): H 8.050 8.050 8.239 -0.189 RESID 216 (A): N 121.746 121.746 121.965 -0.219 RESID 216 (A): HA 4.028 4.028 3.933 0.095 RESID 216 (A): C 179.582 179.582 179.267 0.315 RESID 216 (A): CA 55.679 55.679 54.951 0.728 RESID 216 (A): CB 19.163 19.163 18.690 0.473 RESID 216 (A): H 8.374 8.374 7.833 0.541 RESID 217 (I): N 118.266 118.266 119.207 -0.941 RESID 217 (I): HA 3.489 3.489 3.913 -0.424 RESID 217 (I): C 178.360 178.360 177.744 0.616 RESID 217 (I): CA 65.847 65.847 63.993 1.854 RESID 217 (I): CB 39.227 39.227 37.568 1.659 RESID 217 (I): H 8.091 8.091 7.628 0.463 RESID 218 (R): N 117.035 117.035 119.571 -2.536 RESID 218 (R): HA 4.056 4.056 3.996 0.060 RESID 218 (R): C 178.981 178.981 177.979 1.002 RESID 218 (R): CA 59.290 59.290 58.283 1.007 RESID 218 (R): CB 30.460 30.460 28.903 1.557 RESID 218 (R): H 8.051 8.051 7.525 0.526 RESID 219 (Q): N 114.358 114.358 115.297 -0.939 RESID 219 (Q): HA 4.101 4.101 4.134 -0.033 RESID 219 (Q): C 178.066 178.066 176.291 1.775 RESID 219 (Q): CA 57.782 57.782 56.120 1.662 RESID 219 (Q): CB 29.583 29.583 28.554 1.029 RESID 219 (Q): H 8.363 8.363 7.661 0.702 RESID 220 (Y): N 113.777 113.777 117.231 -3.454 RESID 220 (Y): HA 5.085 5.085 4.660 0.425 RESID 220 (Y): C 176.227 176.227 175.399 0.828 RESID 220 (Y): CA 57.580 57.580 56.145 1.435 RESID 220 (Y): CB 39.516 39.516 39.792 -0.276 RESID 220 (Y): H 8.256 8.256 7.398 0.858 RESID 221 (D): N 119.689 119.689 121.135 -1.446 RESID 221 (D): HA 4.682 4.682 4.495 0.187 RESID 221 (D): C 178.120 178.120 177.524 0.596 RESID 221 (D): CA 58.312 58.312 56.061 2.251 RESID 221 (D): CB 41.692 41.692 40.873 0.820 RESID 221 (D): H 8.092 8.092 7.834 0.258 RESID 222 (G): N 118.502 118.502 113.396 5.106 RESID 222 (G): C 173.383 173.383 174.469 -1.086 RESID 222 (G): CA 46.114 46.114 45.343 0.770 RESID 222 (G): H 8.719 8.719 8.646 0.073 RESID 223 (A): N 123.071 123.071 124.168 -1.097 RESID 223 (A): HA 4.477 4.477 4.448 0.029 RESID 223 (A): C 175.418 175.418 177.285 -1.867 RESID 223 (A): CA 51.387 51.387 51.534 -0.147 RESID 223 (A): CB 20.259 20.259 18.956 1.303 RESID 223 (A): H 7.985 7.985 7.467 0.518 RESID 224 (F): N 116.971 116.971 124.859 -7.888 RESID 224 (F): HA 4.992 4.992 4.371 0.621 RESID 224 (F): C 175.993 175.993 175.432 0.561 RESID 224 (F): CA 58.217 58.217 60.582 -2.365 RESID 224 (F): CB 40.100 40.100 39.679 0.421 RESID 224 (F): H 8.447 8.447 8.165 0.282 RESID 225 (F): N 125.180 125.180 125.995 -0.815 RESID 225 (F): HA 4.493 4.493 4.673 -0.180 RESID 225 (F): C 174.544 174.544 175.482 -0.938 RESID 225 (F): CA 56.139 56.139 57.583 -1.444 RESID 225 (F): CB 40.938 40.938 42.766 -1.828 RESID 225 (F): H 9.105 9.105 9.075 0.030 RESID 226 (M): N 126.209 126.209 125.711 0.498 RESID 226 (M): HA 3.454 3.454 3.824 -0.370 RESID 226 (M): C 174.537 174.537 174.858 -0.321 RESID 226 (M): CA 57.597 57.597 56.344 1.253 RESID 226 (M): CB 29.459 29.459 31.513 -2.054 RESID 226 (M): H 9.028 9.028 8.860 0.168 RESID 227 (D): N 109.577 109.577 113.205 -3.628 RESID 227 (D): HA 4.153 4.153 4.328 -0.175 RESID 227 (D): C 174.977 174.977 175.996 -1.019 RESID 227 (D): CA 55.721 55.721 55.827 -0.106 RESID 227 (D): CB 39.977 39.977 39.528 0.449 RESID 227 (D): H 8.292 8.292 8.924 -0.632 RESID 228 (R): N 118.066 118.066 119.038 -0.972 RESID 228 (R): HA 4.593 4.593 4.738 -0.145 RESID 228 (R): C 173.905 173.905 175.666 -1.761 RESID 228 (R): CA 54.376 54.376 54.704 -0.328 RESID 228 (R): CB 33.387 33.387 33.033 0.354 RESID 228 (R): H 7.610 7.610 7.565 0.045 RESID 229 (K): N 122.075 122.075 120.554 1.521 RESID 229 (K): HA 4.249 4.249 3.831 0.418 RESID 229 (K): C 177.043 177.043 175.169 1.874 RESID 229 (K): CA 55.677 55.677 56.888 -1.211 RESID 229 (K): CB 32.146 32.146 32.935 -0.789 RESID 229 (K): H 8.348 8.348 8.586 -0.238 RESID 230 (I): N 123.183 123.183 112.593 10.590 RESID 230 (I): HA 4.786 4.786 4.249 0.537 RESID 230 (I): CA 61.410 61.410 60.335 1.075 RESID 230 (I): CB 40.539 40.539 40.240 0.299 RESID 230 (I): H 8.741 8.741 7.126 1.615 RESID 231 (F): N 118.603 118.603 120.705 -2.102 RESID 231 (F): HA 5.678 5.678 4.948 0.730 RESID 231 (F): CA 54.470 54.470 57.145 -2.675 RESID 231 (F): CB 42.065 42.065 42.389 -0.324 RESID 231 (F): H 7.569 7.569 8.154 -0.585 RESID 232 (V): N 123.454 123.454 121.574 1.880 RESID 232 (V): HA 5.054 5.054 4.864 0.190 RESID 232 (V): C 174.146 174.146 174.542 -0.396 RESID 232 (V): CA 61.131 61.131 60.861 0.270 RESID 232 (V): CB 35.551 35.551 35.811 -0.260 RESID 232 (V): H 9.221 9.221 8.914 0.307 RESID 233 (R): N 122.519 122.519 127.053 -4.534 RESID 233 (R): HA 4.889 4.889 4.796 0.093 RESID 233 (R): C 174.750 174.750 176.482 -1.732 RESID 233 (R): CA 53.555 53.555 55.193 -1.638 RESID 233 (R): CB 34.467 34.467 31.570 2.897 RESID 233 (R): H 9.087 9.087 8.961 0.126 RESID 234 (Q): N 120.888 120.888 120.251 0.637 RESID 234 (Q): HA 4.275 4.275 4.372 -0.097 RESID 234 (Q): C 175.617 175.617 175.633 -0.016 RESID 234 (Q): CA 57.371 57.371 56.554 0.817 RESID 234 (Q): CB 29.362 29.362 29.760 -0.398 RESID 234 (Q): H 8.928 8.928 8.787 0.141 RESID 235 (D): N 124.925 124.925 119.469 5.456 RESID 235 (D): HA 4.835 4.835 4.859 -0.024 RESID 235 (D): CA 53.813 53.813 53.149 0.664 RESID 235 (D): CB 41.617 41.617 40.389 1.228 RESID 235 (D): H 8.277 8.277 8.445 -0.168 N HA C CA CB H RESID 144 (A): 2.901 -0.240 2.214 0.779 -1.515 0.440 RESID 145 (R): -1.397 -0.363 1.927 0.430 -0.588 -0.498 RESID 146 (E): -1.402 -0.163 -1.085 -0.186 -0.007 -0.270 RESID 147 (L): 4.785 0.404 0.874 -0.848 1.510 0.062 RESID 148 (D): -0.511 -0.051 0.501 -1.266 0.045 0.283 RESID 149 (S): -1.457 -0.290 1.825 0.663 -0.570 -0.028 RESID 150 (T): -0.831 -0.606 2.234 0.350 -0.224 -0.272 RESID 151 (Y): 0.565 -0.536 1.895 0.686 -1.708 -0.639 RESID 152 (E): -1.555 -0.325 2.151 1.428 -2.876 0.261 RESID 153 (E): 0.822 -0.192 0.926 0.491 -1.299 -0.102 RESID 154 (K): -3.006 0.023 0.323 0.295 1.674 -0.193 RESID 155 (V): 2.276 0.067 0.237 -1.325 0.619 0.202 RESID 156 (N): -1.391 0.013 -0.149 -0.058 -0.905 -0.288 RESID 157 (R): 2.273 0.163 -1.270 -0.966 1.806 -0.236 RESID 158 (N): 1.765 0.067 ----- -1.864 -0.719 -0.252 RESID 159 (Y): -0.295 ----- ----- 0.255 ----- 0.539 RESID 162 (S): ----- 0.883 1.585 -0.167 -0.045 ----- RESID 163 (I): -0.402 0.127 0.400 -0.928 -1.186 0.140 RESID 164 (F): -2.727 -0.302 -0.046 0.241 -0.068 1.085 RESID 165 (V): 1.587 0.239 ----- -0.936 -0.250 0.536 RESID 167 (N): ----- 0.055 -1.104 -2.432 -0.778 ----- RESID 168 (L): 1.184 0.276 ----- -3.010 1.821 -0.012 RESID 169 (T): ----- -0.425 ----- -0.383 1.412 ----- RESID 170 (Y): -7.825 ----- ----- -2.036 ----- 0.328 RESID 171 (D): -3.736 0.091 0.169 -1.707 -0.312 -0.815 RESID 172 (S): 1.272 -0.201 1.349 1.117 0.518 -0.539 RESID 173 (T): -1.886 0.473 ----- -0.112 1.764 1.011 RESID 174 (P): ----- -0.253 0.817 0.804 -0.246 ----- RESID 175 (E): 1.621 -0.136 0.221 1.969 -0.169 0.030 RESID 176 (D): 0.099 -0.046 1.274 0.908 0.550 -0.086 RESID 177 (L): -1.299 -0.121 -0.041 0.561 0.357 0.026 RESID 178 (T): 0.099 -0.291 0.663 -0.301 -0.028 0.461 RESID 179 (E): 1.601 -0.042 -0.320 0.546 -0.272 0.253 RESID 180 (F): -2.075 0.215 1.111 0.423 1.752 0.149 RESID 181 (F): -4.149 -0.083 -1.109 1.789 -0.889 -0.038 RESID 182 (S): 2.501 1.096 -1.409 0.877 0.550 -0.550 RESID 183 (Q): -2.075 -0.104 -0.209 0.213 1.492 -0.619 RESID 184 (I): -0.278 0.025 -1.788 -1.466 -1.149 0.299 RESID 185 (G): -0.541 ----- -2.430 -0.334 ----- -0.478 RESID 186 (K): -0.520 0.401 2.739 0.820 -0.650 0.097 RESID 187 (V): 4.835 0.402 1.780 0.559 -0.310 0.459 RESID 188 (V): 6.784 -0.642 0.150 1.990 0.073 0.426 RESID 189 (R): -4.852 -0.095 -1.761 -0.459 -1.302 -0.643 RESID 190 (A): -1.834 -0.150 -0.370 -0.465 1.049 -0.317 RESID 191 (D): -2.614 -0.014 -1.408 0.012 0.898 -0.016 RESID 192 (I): -2.212 -0.019 0.014 -2.302 -1.309 -0.213 RESID 193 (I): 4.411 -0.016 ----- -0.634 1.261 -0.038 RESID 194 (T): 0.872 0.431 ----- -1.219 0.641 -0.114 RESID 196 (R): ----- -0.145 ----- -0.231 0.603 ----- RESID 197 (G): -3.043 ----- ----- 0.115 ----- 0.483 RESID 198 (H): -1.684 0.144 ----- -0.695 -2.612 -0.394 RESID 199 (H): ----- -0.253 ----- 1.482 2.383 ----- RESID 201 (G): ----- ----- 0.716 2.976 ----- ----- RESID 202 (M): -2.962 -0.121 0.070 -1.251 1.090 -0.887 RESID 203 (G): 2.657 ----- -1.978 0.452 ----- 0.622 RESID 204 (T): -5.513 0.081 0.443 -3.003 -0.650 0.161 RESID 205 (V): -2.905 -0.510 -1.479 0.070 -1.004 -1.172 RESID 206 (E): 4.337 -0.191 0.037 0.023 -0.257 -0.333 RESID 207 (F): 3.175 0.642 -1.738 0.207 -0.027 0.396 RESID 208 (T): -3.181 0.098 -0.683 -0.151 1.796 0.886 RESID 209 (N): -0.728 0.223 0.396 -0.976 3.990 -1.118 RESID 210 (S): 0.401 -0.254 2.737 3.478 -1.331 0.872 RESID 211 (D): 3.860 0.109 1.706 0.772 -0.504 -0.339 RESID 212 (D): 0.694 -0.303 -0.954 -0.348 -1.316 -0.320 RESID 213 (V): 0.667 0.313 -0.822 0.554 0.163 -1.869 RESID 214 (D): -2.265 -0.077 0.633 0.568 0.287 -0.168 RESID 215 (R): -0.344 -0.168 -0.275 2.083 0.807 -0.189 RESID 216 (A): -0.219 0.095 0.315 0.728 0.473 0.541 RESID 217 (I): -0.941 -0.424 0.616 1.854 1.659 0.463 RESID 218 (R): -2.536 0.060 1.002 1.007 1.557 0.526 RESID 219 (Q): -0.939 -0.033 1.775 1.662 1.029 0.702 RESID 220 (Y): -3.454 0.425 0.828 1.435 -0.276 0.858 RESID 221 (D): -1.446 0.187 0.596 2.251 0.820 0.258 RESID 222 (G): 5.106 ----- -1.086 0.770 ----- 0.073 RESID 223 (A): -1.097 0.029 -1.867 -0.147 1.303 0.518 RESID 224 (F): -7.888 0.621 0.561 -2.365 0.421 0.282 RESID 225 (F): -0.815 -0.180 -0.938 -1.444 -1.828 0.030 RESID 226 (M): 0.498 -0.370 -0.321 1.253 -2.054 0.168 RESID 227 (D): -3.628 -0.175 -1.019 -0.106 0.449 -0.632 RESID 228 (R): -0.972 -0.145 -1.761 -0.328 0.354 0.045 RESID 229 (K): 1.521 0.418 1.874 -1.211 -0.789 -0.238 RESID 230 (I): 10.590 0.537 ----- 1.075 0.299 1.615 RESID 231 (F): -2.102 0.730 ----- -2.675 -0.324 -0.585 RESID 232 (V): 1.880 0.190 -0.396 0.270 -0.260 0.307 RESID 233 (R): -4.534 0.093 -1.732 -1.638 2.897 0.126 RESID 234 (Q): 0.637 -0.097 -0.016 0.817 -0.398 0.141 RESID 235 (D): 5.456 -0.024 ----- 0.664 1.228 -0.168 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 80 Average Difference: 0.254 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 90 Average Difference: -0.038 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 72 Average Difference: -0.159 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 88 Average Difference: -0.033 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 81 Average Difference: -0.133 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 80 Average Difference: -0.019 +/- 0.544 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.286 0.215 RESID 143 (S): C 174.327 174.327 173.528 0.799 RESID 143 (S): CA 58.230 58.230 57.941 0.289 RESID 143 (S): CB 64.076 64.076 63.168 0.908 RESID 144 (A): N 126.127 126.127 124.044 2.083 RESID 144 (A): HA 4.328 4.328 4.291 0.037 RESID 144 (A): C 177.793 177.793 178.112 -0.319 RESID 144 (A): CA 52.733 52.733 52.208 0.525 RESID 144 (A): CB 19.039 19.039 19.459 -0.420 RESID 144 (A): H 8.521 8.521 7.741 0.780 RESID 145 (R): N 120.010 120.010 122.070 -2.060 RESID 145 (R): HA 4.279 4.279 4.379 -0.100 RESID 145 (R): C 176.435 176.435 175.938 0.497 RESID 145 (R): CA 56.209 56.209 56.540 -0.331 RESID 145 (R): CB 30.643 30.643 30.243 0.400 RESID 145 (R): H 8.298 8.298 8.657 -0.359 RESID 146 (E): N 121.796 121.796 126.346 -4.550 RESID 146 (E): HA 4.240 4.240 4.506 -0.266 RESID 146 (E): C 176.617 176.617 174.747 1.870 RESID 146 (E): CA 56.707 56.707 56.530 0.177 RESID 146 (E): CB 30.008 30.008 31.964 -1.956 RESID 146 (E): H 8.399 8.399 8.727 -0.328 RESID 147 (L): N 122.268 122.268 127.231 -4.963 RESID 147 (L): HA 4.316 4.316 4.715 -0.399 RESID 147 (L): C 177.156 177.156 174.896 2.260 RESID 147 (L): CA 55.213 55.213 55.503 -0.290 RESID 147 (L): CB 42.229 42.229 42.696 -0.467 RESID 147 (L): H 8.219 8.219 8.540 -0.321 RESID 148 (D): N 120.880 120.880 123.156 -2.276 RESID 148 (D): HA 4.631 4.631 4.713 -0.082 RESID 148 (D): C 176.572 176.572 174.112 2.460 RESID 148 (D): CA 54.369 54.369 53.328 1.041 RESID 148 (D): CB 41.162 41.162 42.979 -1.817 RESID 148 (D): H 8.262 8.262 8.325 -0.063 RESID 149 (S): N 116.535 116.535 114.778 1.757 RESID 149 (S): HA 4.478 4.478 4.832 -0.354 RESID 149 (S): C 174.960 174.960 172.880 2.080 RESID 149 (S): CA 58.794 58.794 58.336 0.458 RESID 149 (S): CB 63.605 63.605 64.268 -0.663 RESID 149 (S): H 8.301 8.301 8.433 -0.132 RESID 150 (T): N 115.401 115.401 115.810 -0.409 RESID 150 (T): HA 4.288 4.288 4.590 -0.302 RESID 150 (T): C 174.560 174.560 172.807 1.753 RESID 150 (T): CA 62.479 62.479 62.751 -0.272 RESID 150 (T): CB 69.582 69.582 69.587 -0.005 RESID 150 (T): H 8.226 8.226 8.268 -0.042 RESID 151 (Y): N 122.283 122.283 123.217 -0.934 RESID 151 (Y): HA 4.495 4.495 4.670 -0.175 RESID 151 (Y): C 175.600 175.600 173.755 1.845 RESID 151 (Y): CA 58.422 58.422 57.606 0.816 RESID 151 (Y): CB 38.691 38.691 40.430 -1.739 RESID 151 (Y): H 8.087 8.087 8.349 -0.262 RESID 152 (E): N 122.693 122.693 128.574 -5.881 RESID 152 (E): HA 4.195 4.195 4.314 -0.119 RESID 152 (E): C 175.991 175.991 175.413 0.578 RESID 152 (E): CA 56.443 56.443 55.661 0.782 RESID 152 (E): CB 30.559 30.559 29.862 0.697 RESID 152 (E): H 8.140 8.140 8.435 -0.295 RESID 153 (E): N 122.225 122.225 122.418 -0.193 RESID 153 (E): HA 4.184 4.184 3.438 0.746 RESID 153 (E): C 176.501 176.501 176.128 0.373 RESID 153 (E): CA 56.672 56.672 55.164 1.508 RESID 153 (E): CB 30.187 30.187 30.393 -0.206 RESID 153 (E): H 8.280 8.280 8.142 0.138 RESID 154 (K): N 122.537 122.537 124.540 -2.003 RESID 154 (K): HA 4.298 4.298 4.225 0.073 RESID 154 (K): C 176.541 176.541 177.652 -1.111 RESID 154 (K): CA 56.317 56.317 56.185 0.132 RESID 154 (K): CB 32.681 32.681 33.217 -0.536 RESID 154 (K): H 8.311 8.311 8.300 0.011 RESID 155 (V): N 120.637 120.637 123.613 -2.976 RESID 155 (V): HA 4.062 4.062 4.117 -0.055 RESID 155 (V): C 175.756 175.756 175.765 -0.009 RESID 155 (V): CA 62.132 62.132 63.804 -1.672 RESID 155 (V): CB 32.845 32.845 31.780 1.065 RESID 155 (V): H 8.032 8.032 8.636 -0.604 RESID 156 (N): N 122.651 122.651 118.243 4.408 RESID 156 (N): HA 4.679 4.679 4.785 -0.106 RESID 156 (N): C 174.685 174.685 174.858 -0.173 RESID 156 (N): CA 53.049 53.049 52.832 0.217 RESID 156 (N): CB 38.609 38.609 38.037 0.572 RESID 156 (N): H 8.477 8.477 8.176 0.301 RESID 157 (R): N 121.783 121.783 119.645 2.138 RESID 157 (R): HA 4.212 4.212 4.236 -0.024 RESID 157 (R): C 174.940 174.940 175.613 -0.673 RESID 157 (R): CA 55.596 55.596 57.546 -1.950 RESID 157 (R): CB 31.312 31.312 30.430 0.882 RESID 157 (R): H 8.023 8.023 7.585 0.438 RESID 158 (N): N 120.594 120.594 119.662 0.932 RESID 158 (N): HA 4.675 4.675 4.596 0.079 RESID 158 (N): CA 52.438 52.438 54.090 -1.652 RESID 158 (N): CB 38.000 38.000 39.590 -1.590 RESID 158 (N): H 8.405 8.405 9.314 -0.909 RESID 159 (Y): N 113.919 113.919 120.048 -6.129 RESID 159 (Y): CA 57.472 57.472 59.857 -2.385 RESID 159 (Y): H 7.781 7.781 8.241 -0.460 RESID 162 (S): HA 5.914 5.914 5.029 0.885 RESID 162 (S): C 173.659 173.659 172.469 1.190 RESID 162 (S): CA 57.360 57.360 57.729 -0.369 RESID 162 (S): CB 65.974 65.974 66.914 -0.940 RESID 163 (I): N 113.537 113.537 116.396 -2.859 RESID 163 (I): HA 5.049 5.049 5.164 -0.115 RESID 163 (I): C 173.998 173.998 173.447 0.551 RESID 163 (I): CA 59.035 59.035 60.100 -1.065 RESID 163 (I): CB 40.642 40.642 42.085 -1.443 RESID 163 (I): H 8.975 8.975 8.853 0.122 RESID 164 (F): N 123.425 123.425 126.594 -3.169 RESID 164 (F): HA 4.933 4.933 5.409 -0.476 RESID 164 (F): C 173.607 173.607 173.037 0.570 RESID 164 (F): CA 56.523 56.523 55.689 0.834 RESID 164 (F): CB 42.209 42.209 43.310 -1.101 RESID 164 (F): H 9.243 9.243 9.017 0.226 RESID 165 (V): N 125.968 125.968 125.383 0.585 RESID 165 (V): HA 5.045 5.045 4.902 0.143 RESID 165 (V): CA 59.252 59.252 59.980 -0.728 RESID 165 (V): CB 34.104 34.104 34.306 -0.202 RESID 165 (V): H 8.579 8.579 8.246 0.333 RESID 167 (N): HA 4.417 4.417 4.498 -0.081 RESID 167 (N): C 175.016 175.016 176.777 -1.761 RESID 167 (N): CA 53.515 53.515 55.454 -1.939 RESID 167 (N): CB 37.868 37.868 39.082 -1.214 RESID 168 (L): N 113.899 113.899 111.682 2.217 RESID 168 (L): HA 4.268 4.268 4.166 0.102 RESID 168 (L): CA 52.958 52.958 56.220 -3.262 RESID 168 (L): CB 43.094 43.094 40.563 2.531 RESID 168 (L): H 7.656 7.656 7.832 -0.176 RESID 169 (T): HA 3.961 3.961 4.011 -0.050 RESID 169 (T): CA 60.918 60.918 63.469 -2.551 RESID 169 (T): CB 69.187 69.187 68.054 1.133 RESID 170 (Y): N 120.291 120.291 121.168 -0.877 RESID 170 (Y): CA 57.571 57.571 59.330 -1.759 RESID 170 (Y): H 8.350 8.350 8.751 -0.401 RESID 171 (D): N 114.303 114.303 116.653 -2.350 RESID 171 (D): HA 4.665 4.665 4.513 0.152 RESID 171 (D): C 176.165 176.165 176.538 -0.373 RESID 171 (D): CA 53.828 53.828 53.490 0.338 RESID 171 (D): CB 40.825 40.825 40.405 0.420 RESID 171 (D): H 7.581 7.581 7.599 -0.018 RESID 172 (S): N 116.157 116.157 117.921 -1.764 RESID 172 (S): HA 4.380 4.380 4.363 0.017 RESID 172 (S): C 175.420 175.420 174.387 1.033 RESID 172 (S): CA 58.924 58.924 58.967 -0.042 RESID 172 (S): CB 64.675 64.675 64.060 0.615 RESID 172 (S): H 7.221 7.221 7.694 -0.473 RESID 173 (T): N 113.964 113.964 109.033 4.931 RESID 173 (T): HA 5.038 5.038 4.780 0.258 RESID 173 (T): CA 59.237 59.237 59.144 0.093 RESID 173 (T): CB 70.154 70.154 69.501 0.653 RESID 173 (T): H 9.254 9.254 8.180 1.074 RESID 174 (P): HA 3.965 3.965 4.408 -0.443 RESID 174 (P): C 178.990 178.990 178.428 0.562 RESID 174 (P): CA 65.827 65.827 64.608 1.219 RESID 174 (P): CB 31.547 31.547 32.177 -0.630 RESID 175 (E): N 119.405 119.405 120.005 -0.600 RESID 175 (E): HA 4.016 4.016 4.083 -0.067 RESID 175 (E): C 178.932 178.932 178.057 0.875 RESID 175 (E): CA 60.933 60.933 59.993 0.940 RESID 175 (E): CB 28.356 28.356 29.285 -0.929 RESID 175 (E): H 8.692 8.692 8.831 -0.139 RESID 176 (D): N 120.845 120.845 120.311 0.534 RESID 176 (D): HA 4.492 4.492 4.511 -0.019 RESID 176 (D): C 179.823 179.823 178.657 1.166 RESID 176 (D): CA 57.793 57.793 57.084 0.709 RESID 176 (D): CB 41.541 41.541 40.871 0.670 RESID 176 (D): H 7.939 7.939 7.722 0.217 RESID 177 (L): N 118.240 118.240 120.040 -1.800 RESID 177 (L): HA 4.059 4.059 4.106 -0.047 RESID 177 (L): C 178.793 178.793 179.065 -0.272 RESID 177 (L): CA 57.995 57.995 58.148 -0.152 RESID 177 (L): CB 42.415 42.415 41.988 0.427 RESID 177 (L): H 7.603 7.603 7.632 -0.029 RESID 178 (T): N 116.861 116.861 116.080 0.781 RESID 178 (T): HA 3.686 3.686 4.001 -0.315 RESID 178 (T): C 176.966 176.966 176.503 0.463 RESID 178 (T): CA 67.701 67.701 67.575 0.126 RESID 178 (T): CB 68.226 68.226 68.357 -0.131 RESID 178 (T): H 8.617 8.617 8.181 0.436 RESID 179 (E): N 123.029 123.029 122.201 0.828 RESID 179 (E): HA 4.015 4.015 4.051 -0.036 RESID 179 (E): C 178.447 178.447 178.757 -0.310 RESID 179 (E): CA 59.742 59.742 59.343 0.399 RESID 179 (E): CB 29.412 29.412 29.670 -0.258 RESID 179 (E): H 8.356 8.356 7.880 0.476 RESID 180 (F): N 118.665 118.665 120.573 -1.908 RESID 180 (F): HA 4.255 4.255 4.000 0.255 RESID 180 (F): C 178.367 178.367 176.753 1.614 RESID 180 (F): CA 61.118 61.118 61.560 -0.442 RESID 180 (F): CB 40.514 40.514 39.111 1.403 RESID 180 (F): H 7.705 7.705 8.153 -0.448 RESID 181 (F): N 113.185 113.185 116.183 -2.998 RESID 181 (F): HA 4.092 4.092 4.259 -0.167 RESID 181 (F): C 177.234 177.234 178.560 -1.326 RESID 181 (F): CA 62.747 62.747 61.551 1.196 RESID 181 (F): CB 38.034 38.034 39.208 -1.174 RESID 181 (F): H 8.564 8.564 8.685 -0.121 RESID 182 (S): N 117.147 117.147 114.565 2.582 RESID 182 (S): HA 5.255 5.255 4.166 1.089 RESID 182 (S): C 174.694 174.694 176.700 -2.006 RESID 182 (S): CA 61.462 61.462 60.754 0.708 RESID 182 (S): CB 63.172 63.172 62.537 0.635 RESID 182 (S): H 8.077 8.077 8.637 -0.560 RESID 183 (Q): N 117.568 117.568 120.939 -3.371 RESID 183 (Q): HA 4.062 4.062 4.167 -0.105 RESID 183 (Q): C 177.453 177.453 177.398 0.055 RESID 183 (Q): CA 58.019 58.019 58.225 -0.206 RESID 183 (Q): CB 29.984 29.984 28.486 1.498 RESID 183 (Q): H 7.163 7.163 7.773 -0.610 RESID 184 (I): N 117.195 117.195 115.970 1.225 RESID 184 (I): HA 4.021 4.021 3.992 0.029 RESID 184 (I): C 175.303 175.303 177.146 -1.843 RESID 184 (I): CA 60.093 60.093 62.082 -1.989 RESID 184 (I): CB 37.043 37.043 38.031 -0.988 RESID 184 (I): H 7.761 7.761 7.688 0.073 RESID 185 (G): N 105.572 105.572 107.128 -1.556 RESID 185 (G): C 170.411 170.411 172.717 -2.306 RESID 185 (G): CA 44.473 44.473 45.363 -0.890 RESID 185 (G): H 7.329 7.329 7.688 -0.359 RESID 186 (K): N 117.731 117.731 123.284 -5.553 RESID 186 (K): HA 4.191 4.191 4.548 -0.357 RESID 186 (K): C 176.635 176.635 174.208 2.427 RESID 186 (K): CA 57.459 57.459 56.102 1.357 RESID 186 (K): CB 32.474 32.474 34.721 -2.247 RESID 186 (K): H 8.296 8.296 8.076 0.220 RESID 187 (V): N 127.649 127.649 126.398 1.251 RESID 187 (V): HA 4.080 4.080 3.703 0.377 RESID 187 (V): C 176.724 176.724 175.613 1.111 RESID 187 (V): CA 61.686 61.686 62.967 -1.281 RESID 187 (V): CB 33.542 33.542 32.096 1.446 RESID 187 (V): H 8.725 8.725 8.587 0.138 RESID 188 (V): N 128.482 128.482 128.712 -0.230 RESID 188 (V): HA 3.724 3.724 4.224 -0.500 RESID 188 (V): C 176.170 176.170 174.892 1.278 RESID 188 (V): CA 64.359 64.359 62.468 1.891 RESID 188 (V): CB 32.817 32.817 33.543 -0.726 RESID 188 (V): H 9.224 9.224 8.775 0.449 RESID 189 (R): N 114.691 114.691 118.944 -4.253 RESID 189 (R): HA 4.453 4.453 4.539 -0.086 RESID 189 (R): C 172.118 172.118 173.476 -1.358 RESID 189 (R): CA 55.276 55.276 55.927 -0.651 RESID 189 (R): CB 32.400 32.400 34.015 -1.615 RESID 189 (R): H 7.221 7.221 7.713 -0.492 RESID 190 (A): N 123.740 123.740 126.858 -3.118 RESID 190 (A): HA 5.090 5.090 5.223 -0.133 RESID 190 (A): C 174.812 174.812 175.430 -0.618 RESID 190 (A): CA 50.800 50.800 50.514 0.286 RESID 190 (A): CB 23.453 23.453 22.234 1.219 RESID 190 (A): H 8.126 8.126 8.464 -0.338 RESID 191 (D): N 117.983 117.983 120.622 -2.639 RESID 191 (D): HA 4.951 4.951 4.825 0.126 RESID 191 (D): C 174.117 174.117 175.155 -1.038 RESID 191 (D): CA 53.379 53.379 53.667 -0.288 RESID 191 (D): CB 45.467 45.467 44.559 0.908 RESID 191 (D): H 8.810 8.810 8.619 0.191 RESID 192 (I): N 119.482 119.482 120.351 -0.869 RESID 192 (I): HA 4.363 4.363 4.254 0.109 RESID 192 (I): C 176.289 176.289 175.891 0.398 RESID 192 (I): CA 57.758 57.758 59.929 -2.171 RESID 192 (I): CB 37.752 37.752 38.841 -1.089 RESID 192 (I): H 8.420 8.420 8.386 0.034 RESID 193 (I): N 128.031 128.031 121.331 6.700 RESID 193 (I): HA 4.103 4.103 4.087 0.016 RESID 193 (I): CA 61.236 61.236 61.173 0.063 RESID 193 (I): CB 37.317 37.317 38.513 -1.196 RESID 193 (I): H 8.395 8.395 8.234 0.161 RESID 194 (T): N 117.495 117.495 116.526 0.969 RESID 194 (T): HA 5.051 5.051 4.661 0.390 RESID 194 (T): CA 59.175 59.175 60.917 -1.742 RESID 194 (T): CB 71.949 71.949 70.995 0.954 RESID 194 (T): H 8.088 8.088 8.166 -0.078 RESID 196 (R): HA 3.921 3.921 4.662 -0.741 RESID 196 (R): CA 56.997 56.997 56.449 0.548 RESID 196 (R): CB 30.689 30.689 30.893 -0.204 RESID 197 (G): N 103.986 103.986 106.609 -2.623 RESID 197 (G): CA 45.040 45.040 44.648 0.392 RESID 197 (G): H 8.647 8.647 7.795 0.852 RESID 198 (H): N 118.778 118.778 120.110 -1.332 RESID 198 (H): HA 4.805 4.805 4.731 0.074 RESID 198 (H): CA 54.562 54.562 56.831 -2.269 RESID 198 (H): CB 30.115 30.115 30.694 -0.579 RESID 198 (H): H 8.028 8.028 8.475 -0.447 RESID 199 (H): HA 4.110 4.110 4.676 -0.566 RESID 199 (H): CA 57.666 57.666 55.462 2.204 RESID 199 (H): CB 32.477 32.477 32.201 0.276 RESID 201 (G): C 173.435 173.435 174.349 -0.914 RESID 201 (G): CA 46.908 46.908 45.171 1.737 RESID 202 (M): N 114.795 114.795 120.982 -6.187 RESID 202 (M): HA 5.253 5.253 4.749 0.504 RESID 202 (M): C 174.086 174.086 176.763 -2.677 RESID 202 (M): CA 53.424 53.424 56.026 -2.602 RESID 202 (M): CB 37.414 37.414 32.479 4.935 RESID 202 (M): H 7.381 7.381 7.807 -0.426 RESID 203 (G): N 108.519 108.519 110.293 -1.774 RESID 203 (G): C 169.939 169.939 172.460 -2.521 RESID 203 (G): CA 45.516 45.516 43.797 1.718 RESID 203 (G): H 8.930 8.930 8.225 0.705 RESID 204 (T): N 109.307 109.307 115.184 -5.877 RESID 204 (T): HA 5.363 5.363 5.274 0.089 RESID 204 (T): C 173.412 173.412 173.155 0.257 RESID 204 (T): CA 59.086 59.086 61.893 -2.807 RESID 204 (T): CB 72.233 72.233 72.579 -0.345 RESID 204 (T): H 8.878 8.878 8.640 0.238 RESID 205 (V): N 119.920 119.920 123.482 -3.562 RESID 205 (V): HA 4.198 4.198 4.770 -0.572 RESID 205 (V): C 172.536 172.536 174.072 -1.536 RESID 205 (V): CA 61.308 61.308 61.189 0.119 RESID 205 (V): CB 34.756 34.756 35.465 -0.709 RESID 205 (V): H 8.039 8.039 9.202 -1.163 RESID 206 (E): N 127.799 127.799 124.874 2.925 RESID 206 (E): HA 4.731 4.731 4.757 -0.026 RESID 206 (E): C 175.324 175.324 175.615 -0.291 RESID 206 (E): CA 54.943 54.943 55.252 -0.309 RESID 206 (E): CB 32.595 32.595 31.489 1.106 RESID 206 (E): H 8.622 8.622 9.122 -0.500 RESID 207 (F): N 125.872 125.872 124.751 1.121 RESID 207 (F): HA 5.411 5.411 5.226 0.185 RESID 207 (F): C 175.340 175.340 177.509 -2.169 RESID 207 (F): CA 57.473 57.473 57.078 0.395 RESID 207 (F): CB 41.255 41.255 40.747 0.508 RESID 207 (F): H 9.010 9.010 8.290 0.720 RESID 208 (T): N 109.186 109.186 111.287 -2.101 RESID 208 (T): HA 4.275 4.275 4.380 -0.105 RESID 208 (T): C 174.237 174.237 174.393 -0.156 RESID 208 (T): CA 63.173 63.173 62.227 0.946 RESID 208 (T): CB 70.987 70.987 69.820 1.167 RESID 208 (T): H 9.736 9.736 8.474 1.262 RESID 209 (N): N 114.673 114.673 118.541 -3.868 RESID 209 (N): HA 4.836 4.836 5.195 -0.359 RESID 209 (N): C 174.245 174.245 175.138 -0.893 RESID 209 (N): CA 52.944 52.944 52.942 0.002 RESID 209 (N): CB 41.333 41.333 41.775 -0.442 RESID 209 (N): H 7.654 7.654 7.758 -0.104 RESID 210 (S): N 113.247 113.247 119.604 -6.357 RESID 210 (S): HA 4.286 4.286 4.167 0.119 RESID 210 (S): C 176.809 176.809 175.974 0.835 RESID 210 (S): CA 60.490 60.490 62.113 -1.623 RESID 210 (S): CB 63.283 63.283 63.405 -0.122 RESID 210 (S): H 8.607 8.607 8.815 -0.208 RESID 211 (D): N 127.074 127.074 121.067 6.007 RESID 211 (D): HA 4.487 4.487 4.379 0.108 RESID 211 (D): C 178.971 178.971 178.267 0.704 RESID 211 (D): CA 57.524 57.524 56.690 0.834 RESID 211 (D): CB 40.017 40.017 40.769 -0.752 RESID 211 (D): H 8.430 8.430 8.475 -0.045 RESID 212 (D): N 121.159 121.159 118.692 2.467 RESID 212 (D): HA 4.016 4.016 4.490 -0.474 RESID 212 (D): C 176.930 176.930 178.149 -1.219 RESID 212 (D): CA 57.047 57.047 57.199 -0.152 RESID 212 (D): CB 39.207 39.207 41.268 -2.061 RESID 212 (D): H 8.048 8.048 7.743 0.305 RESID 213 (V): N 118.979 118.979 118.112 0.867 RESID 213 (V): HA 3.256 3.256 2.806 0.450 RESID 213 (V): C 176.598 176.598 176.830 -0.232 RESID 213 (V): CA 66.634 66.634 65.250 1.384 RESID 213 (V): CB 31.517 31.517 31.496 0.021 RESID 213 (V): H 6.408 6.408 7.229 -0.821 RESID 214 (D): N 117.618 117.618 119.980 -2.362 RESID 214 (D): HA 4.322 4.322 4.304 0.018 RESID 214 (D): C 179.051 179.051 177.972 1.079 RESID 214 (D): CA 57.621 57.621 58.103 -0.482 RESID 214 (D): CB 41.161 41.161 40.988 0.173 RESID 214 (D): H 7.252 7.252 8.100 -0.848 RESID 215 (R): N 118.058 118.058 118.505 -0.447 RESID 215 (R): HA 3.874 3.874 4.100 -0.226 RESID 215 (R): C 178.080 178.080 177.075 1.005 RESID 215 (R): CA 59.778 59.778 57.984 1.794 RESID 215 (R): CB 30.535 30.535 29.754 0.781 RESID 215 (R): H 8.050 8.050 7.621 0.429 RESID 216 (A): N 121.746 121.746 122.533 -0.787 RESID 216 (A): HA 4.028 4.028 3.908 0.120 RESID 216 (A): C 179.582 179.582 179.175 0.407 RESID 216 (A): CA 55.679 55.679 54.298 1.381 RESID 216 (A): CB 19.163 19.163 19.793 -0.630 RESID 216 (A): H 8.374 8.374 7.201 1.173 RESID 217 (I): N 118.266 118.266 119.850 -1.584 RESID 217 (I): HA 3.489 3.489 3.846 -0.357 RESID 217 (I): C 178.360 178.360 177.913 0.447 RESID 217 (I): CA 65.847 65.847 65.150 0.697 RESID 217 (I): CB 39.227 39.227 37.785 1.442 RESID 217 (I): H 8.091 8.091 7.890 0.201 RESID 218 (R): N 117.035 117.035 120.384 -3.349 RESID 218 (R): HA 4.056 4.056 3.949 0.107 RESID 218 (R): C 178.981 178.981 177.704 1.277 RESID 218 (R): CA 59.290 59.290 58.909 0.381 RESID 218 (R): CB 30.460 30.460 30.138 0.322 RESID 218 (R): H 8.051 8.051 8.167 -0.116 RESID 219 (Q): N 114.358 114.358 113.882 0.476 RESID 219 (Q): HA 4.101 4.101 4.271 -0.170 RESID 219 (Q): C 178.066 178.066 175.533 2.533 RESID 219 (Q): CA 57.782 57.782 56.073 1.709 RESID 219 (Q): CB 29.583 29.583 30.596 -1.013 RESID 219 (Q): H 8.363 8.363 7.739 0.624 RESID 220 (Y): N 113.777 113.777 115.826 -2.049 RESID 220 (Y): HA 5.085 5.085 4.765 0.320 RESID 220 (Y): C 176.227 176.227 175.052 1.175 RESID 220 (Y): CA 57.580 57.580 56.742 0.839 RESID 220 (Y): CB 39.516 39.516 40.491 -0.975 RESID 220 (Y): H 8.256 8.256 7.758 0.498 RESID 221 (D): N 119.689 119.689 121.071 -1.382 RESID 221 (D): HA 4.682 4.682 4.399 0.283 RESID 221 (D): C 178.120 178.120 177.363 0.757 RESID 221 (D): CA 58.312 58.312 56.535 1.777 RESID 221 (D): CB 41.692 41.692 40.963 0.729 RESID 221 (D): H 8.092 8.092 7.921 0.171 RESID 222 (G): N 118.502 118.502 113.575 4.927 RESID 222 (G): C 173.383 173.383 174.056 -0.673 RESID 222 (G): CA 46.114 46.114 44.887 1.227 RESID 222 (G): H 8.719 8.719 8.425 0.294 RESID 223 (A): N 123.071 123.071 125.072 -2.001 RESID 223 (A): HA 4.477 4.477 4.359 0.118 RESID 223 (A): C 175.418 175.418 176.736 -1.318 RESID 223 (A): CA 51.387 51.387 51.737 -0.350 RESID 223 (A): CB 20.259 20.259 18.902 1.357 RESID 223 (A): H 7.985 7.985 7.836 0.149 RESID 224 (F): N 116.971 116.971 124.624 -7.653 RESID 224 (F): HA 4.992 4.992 4.366 0.626 RESID 224 (F): C 175.993 175.993 175.288 0.705 RESID 224 (F): CA 58.217 58.217 60.181 -1.964 RESID 224 (F): CB 40.100 40.100 39.020 1.081 RESID 224 (F): H 8.447 8.447 8.347 0.100 RESID 225 (F): N 125.180 125.180 126.708 -1.528 RESID 225 (F): HA 4.493 4.493 4.663 -0.170 RESID 225 (F): C 174.544 174.544 174.927 -0.383 RESID 225 (F): CA 56.139 56.139 57.471 -1.332 RESID 225 (F): CB 40.938 40.938 42.185 -1.247 RESID 225 (F): H 9.105 9.105 9.048 0.057 RESID 226 (M): N 126.209 126.209 125.427 0.782 RESID 226 (M): HA 3.454 3.454 3.941 -0.487 RESID 226 (M): C 174.537 174.537 174.695 -0.158 RESID 226 (M): CA 57.597 57.597 56.281 1.316 RESID 226 (M): CB 29.459 29.459 30.317 -0.858 RESID 226 (M): H 9.028 9.028 8.774 0.254 RESID 227 (D): N 109.577 109.577 111.708 -2.131 RESID 227 (D): HA 4.153 4.153 4.454 -0.301 RESID 227 (D): C 174.977 174.977 175.646 -0.669 RESID 227 (D): CA 55.721 55.721 55.241 0.480 RESID 227 (D): CB 39.977 39.977 40.203 -0.226 RESID 227 (D): H 8.292 8.292 8.698 -0.406 RESID 228 (R): N 118.066 118.066 119.524 -1.458 RESID 228 (R): HA 4.593 4.593 4.786 -0.193 RESID 228 (R): C 173.905 173.905 174.296 -0.391 RESID 228 (R): CA 54.376 54.376 54.834 -0.458 RESID 228 (R): CB 33.387 33.387 34.144 -0.757 RESID 228 (R): H 7.610 7.610 7.594 0.016 RESID 229 (K): N 122.075 122.075 124.367 -2.292 RESID 229 (K): HA 4.249 4.249 3.936 0.313 RESID 229 (K): C 177.043 177.043 176.258 0.785 RESID 229 (K): CA 55.677 55.677 55.909 -0.232 RESID 229 (K): CB 32.146 32.146 32.440 -0.294 RESID 229 (K): H 8.348 8.348 8.333 0.015 RESID 230 (I): N 123.183 123.183 123.239 -0.056 RESID 230 (I): HA 4.786 4.786 4.235 0.551 RESID 230 (I): CA 61.410 61.410 61.727 -0.317 RESID 230 (I): CB 40.539 40.539 38.425 2.114 RESID 230 (I): H 8.741 8.741 8.364 0.377 RESID 231 (F): N 118.603 118.603 124.633 -6.030 RESID 231 (F): HA 5.678 5.678 5.498 0.180 RESID 231 (F): CA 54.470 54.470 56.329 -1.859 RESID 231 (F): CB 42.065 42.065 42.014 0.051 RESID 231 (F): H 7.569 7.569 8.491 -0.922 RESID 232 (V): N 123.454 123.454 120.894 2.560 RESID 232 (V): HA 5.054 5.054 4.987 0.067 RESID 232 (V): C 174.146 174.146 174.471 -0.325 RESID 232 (V): CA 61.131 61.131 60.538 0.593 RESID 232 (V): CB 35.551 35.551 36.255 -0.704 RESID 232 (V): H 9.221 9.221 9.600 -0.379 RESID 233 (R): N 122.519 122.519 126.955 -4.436 RESID 233 (R): HA 4.889 4.889 4.807 0.082 RESID 233 (R): C 174.750 174.750 175.421 -0.671 RESID 233 (R): CA 53.555 53.555 54.519 -0.964 RESID 233 (R): CB 34.467 34.467 32.984 1.483 RESID 233 (R): H 9.087 9.087 9.087 0.000 RESID 234 (Q): N 120.888 120.888 121.995 -1.107 RESID 234 (Q): HA 4.275 4.275 4.539 -0.264 RESID 234 (Q): C 175.617 175.617 175.479 0.138 RESID 234 (Q): CA 57.371 57.371 57.138 0.233 RESID 234 (Q): CB 29.362 29.362 29.785 -0.423 RESID 234 (Q): H 8.928 8.928 8.726 0.202 RESID 235 (D): N 124.925 124.925 120.516 4.409 RESID 235 (D): HA 4.835 4.835 4.875 -0.040 RESID 235 (D): CA 53.813 53.813 52.544 1.270 RESID 235 (D): CB 41.617 41.617 44.134 -2.517 RESID 235 (D): H 8.277 8.277 8.837 -0.560 N HA C CA CB H RESID 144 (A): 2.083 0.037 -0.319 0.525 -0.420 0.780 RESID 145 (R): -2.060 -0.100 0.497 -0.331 0.400 -0.359 RESID 146 (E): -4.550 -0.266 1.870 0.177 -1.956 -0.328 RESID 147 (L): -4.963 -0.399 2.260 -0.290 -0.467 -0.321 RESID 148 (D): -2.276 -0.082 2.460 1.041 -1.817 -0.063 RESID 149 (S): 1.757 -0.354 2.080 0.458 -0.663 -0.132 RESID 150 (T): -0.409 -0.302 1.753 -0.272 -0.005 -0.042 RESID 151 (Y): -0.934 -0.175 1.845 0.816 -1.739 -0.262 RESID 152 (E): -5.881 -0.119 0.578 0.782 0.697 -0.295 RESID 153 (E): -0.193 0.746 0.373 1.508 -0.206 0.138 RESID 154 (K): -2.003 0.073 -1.111 0.132 -0.536 0.011 RESID 155 (V): -2.976 -0.055 -0.009 -1.672 1.065 -0.604 RESID 156 (N): 4.408 -0.106 -0.173 0.217 0.572 0.301 RESID 157 (R): 2.138 -0.024 -0.673 -1.950 0.882 0.438 RESID 158 (N): 0.932 0.079 ----- -1.652 -1.590 -0.909 RESID 159 (Y): -6.129 ----- ----- -2.385 ----- -0.460 RESID 162 (S): ----- 0.885 1.190 -0.369 -0.940 ----- RESID 163 (I): -2.859 -0.115 0.551 -1.065 -1.443 0.122 RESID 164 (F): -3.169 -0.476 0.570 0.834 -1.101 0.226 RESID 165 (V): 0.585 0.143 ----- -0.728 -0.202 0.333 RESID 167 (N): ----- -0.081 -1.761 -1.939 -1.214 ----- RESID 168 (L): 2.217 0.102 ----- -3.262 2.531 -0.176 RESID 169 (T): ----- -0.050 ----- -2.551 1.133 ----- RESID 170 (Y): -0.877 ----- ----- -1.759 ----- -0.401 RESID 171 (D): -2.350 0.152 -0.373 0.338 0.420 -0.018 RESID 172 (S): -1.764 0.017 1.033 -0.042 0.615 -0.473 RESID 173 (T): 4.931 0.258 ----- 0.093 0.653 1.074 RESID 174 (P): ----- -0.443 0.562 1.219 -0.630 ----- RESID 175 (E): -0.600 -0.067 0.875 0.940 -0.929 -0.139 RESID 176 (D): 0.534 -0.019 1.166 0.709 0.670 0.217 RESID 177 (L): -1.800 -0.047 -0.272 -0.152 0.427 -0.029 RESID 178 (T): 0.781 -0.315 0.463 0.126 -0.131 0.436 RESID 179 (E): 0.828 -0.036 -0.310 0.399 -0.258 0.476 RESID 180 (F): -1.908 0.255 1.614 -0.442 1.403 -0.448 RESID 181 (F): -2.998 -0.167 -1.326 1.196 -1.174 -0.121 RESID 182 (S): 2.582 1.089 -2.006 0.708 0.635 -0.560 RESID 183 (Q): -3.371 -0.105 0.055 -0.206 1.498 -0.610 RESID 184 (I): 1.225 0.029 -1.843 -1.989 -0.988 0.073 RESID 185 (G): -1.556 ----- -2.306 -0.890 ----- -0.359 RESID 186 (K): -5.553 -0.357 2.427 1.357 -2.247 0.220 RESID 187 (V): 1.251 0.377 1.111 -1.281 1.446 0.138 RESID 188 (V): -0.230 -0.500 1.278 1.891 -0.726 0.449 RESID 189 (R): -4.253 -0.086 -1.358 -0.651 -1.615 -0.492 RESID 190 (A): -3.118 -0.133 -0.618 0.286 1.219 -0.338 RESID 191 (D): -2.639 0.126 -1.038 -0.288 0.908 0.191 RESID 192 (I): -0.869 0.109 0.398 -2.171 -1.089 0.034 RESID 193 (I): 6.700 0.016 ----- 0.063 -1.196 0.161 RESID 194 (T): 0.969 0.390 ----- -1.742 0.954 -0.078 RESID 196 (R): ----- -0.741 ----- 0.548 -0.204 ----- RESID 197 (G): -2.623 ----- ----- 0.392 ----- 0.852 RESID 198 (H): -1.332 0.074 ----- -2.269 -0.579 -0.447 RESID 199 (H): ----- -0.566 ----- 2.204 0.276 ----- RESID 201 (G): ----- ----- -0.914 1.737 ----- ----- RESID 202 (M): -6.187 0.504 -2.677 -2.602 4.935 -0.426 RESID 203 (G): -1.774 ----- -2.521 1.718 ----- 0.705 RESID 204 (T): -5.877 0.089 0.257 -2.807 -0.345 0.238 RESID 205 (V): -3.562 -0.572 -1.536 0.119 -0.709 -1.163 RESID 206 (E): 2.925 -0.026 -0.291 -0.309 1.106 -0.500 RESID 207 (F): 1.121 0.185 -2.169 0.395 0.508 0.720 RESID 208 (T): -2.101 -0.105 -0.156 0.946 1.167 1.262 RESID 209 (N): -3.868 -0.359 -0.893 0.002 -0.442 -0.104 RESID 210 (S): -6.357 0.119 0.835 -1.623 -0.122 -0.208 RESID 211 (D): 6.007 0.108 0.704 0.834 -0.752 -0.045 RESID 212 (D): 2.467 -0.474 -1.219 -0.152 -2.061 0.305 RESID 213 (V): 0.867 0.450 -0.232 1.384 0.021 -0.821 RESID 214 (D): -2.362 0.018 1.079 -0.482 0.173 -0.848 RESID 215 (R): -0.447 -0.226 1.005 1.794 0.781 0.429 RESID 216 (A): -0.787 0.120 0.407 1.381 -0.630 1.173 RESID 217 (I): -1.584 -0.357 0.447 0.697 1.442 0.201 RESID 218 (R): -3.349 0.107 1.277 0.381 0.322 -0.116 RESID 219 (Q): 0.476 -0.170 2.533 1.709 -1.013 0.624 RESID 220 (Y): -2.049 0.320 1.175 0.839 -0.975 0.498 RESID 221 (D): -1.382 0.283 0.757 1.777 0.729 0.171 RESID 222 (G): 4.927 ----- -0.673 1.227 ----- 0.294 RESID 223 (A): -2.001 0.118 -1.318 -0.350 1.357 0.149 RESID 224 (F): -7.653 0.626 0.705 -1.964 1.081 0.100 RESID 225 (F): -1.528 -0.170 -0.383 -1.332 -1.247 0.057 RESID 226 (M): 0.782 -0.487 -0.158 1.316 -0.858 0.254 RESID 227 (D): -2.131 -0.301 -0.669 0.480 -0.226 -0.406 RESID 228 (R): -1.458 -0.193 -0.391 -0.458 -0.757 0.016 RESID 229 (K): -2.292 0.313 0.785 -0.232 -0.294 0.015 RESID 230 (I): -0.056 0.551 ----- -0.317 2.114 0.377 RESID 231 (F): -6.030 0.180 ----- -1.859 0.051 -0.922 RESID 232 (V): 2.560 0.067 -0.325 0.593 -0.704 -0.379 RESID 233 (R): -4.436 0.082 -0.671 -0.964 1.483 0.000 RESID 234 (Q): -1.107 -0.264 0.138 0.233 -0.423 0.202 RESID 235 (D): 4.409 -0.040 ----- 1.270 -2.517 -0.560 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 80 Average Difference: 1.077 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 90 Average Difference: 0.007 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 72 Average Difference: -0.100 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 88 Average Difference: 0.088 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 81 Average Difference: 0.044 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 80 Average Difference: 0.006 +/- 0.475 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.171 -0.670 RESID 143 (S): C 174.327 174.327 173.076 1.251 RESID 143 (S): CA 58.230 58.230 58.016 0.214 RESID 143 (S): CB 64.076 64.076 64.630 -0.554 RESID 144 (A): N 126.127 126.127 125.059 1.068 RESID 144 (A): HA 4.328 4.328 5.039 -0.711 RESID 144 (A): C 177.793 177.793 175.551 2.242 RESID 144 (A): CA 52.733 52.733 51.442 1.291 RESID 144 (A): CB 19.039 19.039 20.809 -1.770 RESID 144 (A): H 8.521 8.521 8.772 -0.251 RESID 145 (R): N 120.010 120.010 120.516 -0.506 RESID 145 (R): HA 4.279 4.279 4.970 -0.691 RESID 145 (R): C 176.435 176.435 174.618 1.817 RESID 145 (R): CA 56.209 56.209 55.544 0.665 RESID 145 (R): CB 30.643 30.643 33.486 -2.843 RESID 145 (R): H 8.298 8.298 9.150 -0.852 RESID 146 (E): N 121.796 121.796 122.863 -1.067 RESID 146 (E): HA 4.240 4.240 4.834 -0.594 RESID 146 (E): C 176.617 176.617 174.906 1.711 RESID 146 (E): CA 56.707 56.707 55.521 1.186 RESID 146 (E): CB 30.008 30.008 32.022 -2.014 RESID 146 (E): H 8.399 8.399 8.556 -0.157 RESID 147 (L): N 122.268 122.268 121.912 0.356 RESID 147 (L): HA 4.316 4.316 5.004 -0.688 RESID 147 (L): C 177.156 177.156 175.162 1.994 RESID 147 (L): CA 55.213 55.213 54.004 1.209 RESID 147 (L): CB 42.229 42.229 44.877 -2.648 RESID 147 (L): H 8.219 8.219 8.879 -0.660 RESID 148 (D): N 120.880 120.880 121.288 -0.408 RESID 148 (D): HA 4.631 4.631 5.202 -0.571 RESID 148 (D): C 176.572 176.572 174.313 2.259 RESID 148 (D): CA 54.369 54.369 53.977 0.392 RESID 148 (D): CB 41.162 41.162 43.135 -1.973 RESID 148 (D): H 8.262 8.262 8.872 -0.610 RESID 149 (S): N 116.535 116.535 117.100 -0.565 RESID 149 (S): HA 4.478 4.478 5.104 -0.626 RESID 149 (S): C 174.960 174.960 172.523 2.437 RESID 149 (S): CA 58.794 58.794 57.590 1.204 RESID 149 (S): CB 63.605 63.605 64.091 -0.486 RESID 149 (S): H 8.301 8.301 8.667 -0.366 RESID 150 (T): N 115.401 115.401 114.600 0.801 RESID 150 (T): HA 4.288 4.288 4.813 -0.525 RESID 150 (T): C 174.560 174.560 172.800 1.760 RESID 150 (T): CA 62.479 62.479 61.765 0.714 RESID 150 (T): CB 69.582 69.582 69.703 -0.121 RESID 150 (T): H 8.226 8.226 8.226 -0.000 RESID 151 (Y): N 122.283 122.283 118.688 3.595 RESID 151 (Y): HA 4.495 4.495 5.388 -0.893 RESID 151 (Y): C 175.600 175.600 173.700 1.900 RESID 151 (Y): CA 58.422 58.422 57.049 1.373 RESID 151 (Y): CB 38.691 38.691 40.304 -1.613 RESID 151 (Y): H 8.087 8.087 8.906 -0.819 RESID 152 (E): N 122.693 122.693 121.007 1.686 RESID 152 (E): HA 4.195 4.195 4.794 -0.599 RESID 152 (E): C 175.991 175.991 174.278 1.713 RESID 152 (E): CA 56.443 56.443 55.777 0.666 RESID 152 (E): CB 30.559 30.559 32.500 -1.941 RESID 152 (E): H 8.140 8.140 9.058 -0.918 RESID 153 (E): N 122.225 122.225 122.995 -0.770 RESID 153 (E): HA 4.184 4.184 4.754 -0.570 RESID 153 (E): C 176.501 176.501 174.364 2.137 RESID 153 (E): CA 56.672 56.672 55.970 0.702 RESID 153 (E): CB 30.187 30.187 31.388 -1.201 RESID 153 (E): H 8.280 8.280 8.703 -0.423 RESID 154 (K): N 122.537 122.537 122.753 -0.216 RESID 154 (K): HA 4.298 4.298 5.072 -0.774 RESID 154 (K): C 176.541 176.541 174.578 1.963 RESID 154 (K): CA 56.317 56.317 55.092 1.225 RESID 154 (K): CB 32.681 32.681 35.410 -2.729 RESID 154 (K): H 8.311 8.311 8.570 -0.259 RESID 155 (V): N 120.637 120.637 121.290 -0.653 RESID 155 (V): HA 4.062 4.062 4.267 -0.205 RESID 155 (V): C 175.756 175.756 173.700 2.056 RESID 155 (V): CA 62.132 62.132 62.462 -0.330 RESID 155 (V): CB 32.845 32.845 33.518 -0.673 RESID 155 (V): H 8.032 8.032 8.739 -0.707 RESID 156 (N): N 122.651 122.651 123.514 -0.863 RESID 156 (N): HA 4.679 4.679 5.079 -0.400 RESID 156 (N): C 174.685 174.685 173.380 1.305 RESID 156 (N): CA 53.049 53.049 52.413 0.636 RESID 156 (N): CB 38.609 38.609 40.306 -1.697 RESID 156 (N): H 8.477 8.477 8.528 -0.051 RESID 157 (R): N 121.783 121.783 122.568 -0.785 RESID 157 (R): HA 4.212 4.212 4.215 -0.003 RESID 157 (R): C 174.940 174.940 173.946 0.994 RESID 157 (R): CA 55.596 55.596 56.281 -0.685 RESID 157 (R): CB 31.312 31.312 31.601 -0.289 RESID 157 (R): H 8.023 8.023 8.318 -0.295 RESID 158 (N): N 120.594 120.594 117.798 2.796 RESID 158 (N): HA 4.675 4.675 4.331 0.344 RESID 158 (N): CA 52.438 52.438 53.558 -1.120 RESID 158 (N): CB 38.000 38.000 38.344 -0.344 RESID 158 (N): H 8.405 8.405 8.063 0.342 RESID 159 (Y): N 113.919 113.919 120.750 -6.831 RESID 159 (Y): CA 57.472 57.472 57.289 0.182 RESID 159 (Y): H 7.781 7.781 7.972 -0.191 RESID 162 (S): HA 5.914 5.914 4.836 1.078 RESID 162 (S): C 173.659 173.659 174.001 -0.342 RESID 162 (S): CA 57.360 57.360 59.081 -1.721 RESID 162 (S): CB 65.974 65.974 64.197 1.777 RESID 163 (I): N 113.537 113.537 114.907 -1.370 RESID 163 (I): HA 5.049 5.049 5.176 -0.127 RESID 163 (I): C 173.998 173.998 173.951 0.047 RESID 163 (I): CA 59.035 59.035 59.834 -0.799 RESID 163 (I): CB 40.642 40.642 41.688 -1.046 RESID 163 (I): H 8.975 8.975 8.630 0.345 RESID 164 (F): N 123.425 123.425 121.437 1.988 RESID 164 (F): HA 4.933 4.933 5.531 -0.598 RESID 164 (F): C 173.607 173.607 174.511 -0.904 RESID 164 (F): CA 56.523 56.523 56.389 0.134 RESID 164 (F): CB 42.209 42.209 43.375 -1.166 RESID 164 (F): H 9.243 9.243 9.183 0.060 RESID 165 (V): N 125.968 125.968 116.940 9.028 RESID 165 (V): HA 5.045 5.045 5.294 -0.249 RESID 165 (V): CA 59.252 59.252 60.028 -0.776 RESID 165 (V): CB 34.104 34.104 34.005 0.099 RESID 165 (V): H 8.579 8.579 9.010 -0.431 RESID 167 (N): HA 4.417 4.417 4.774 -0.357 RESID 167 (N): C 175.016 175.016 175.230 -0.214 RESID 167 (N): CA 53.515 53.515 51.979 1.536 RESID 167 (N): CB 37.868 37.868 37.624 0.244 RESID 168 (L): N 113.899 113.899 115.258 -1.359 RESID 168 (L): HA 4.268 4.268 4.538 -0.270 RESID 168 (L): CA 52.958 52.958 54.340 -1.382 RESID 168 (L): CB 43.094 43.094 42.575 0.519 RESID 168 (L): H 7.656 7.656 7.456 0.200 RESID 169 (T): HA 3.961 3.961 4.162 -0.201 RESID 169 (T): CA 60.918 60.918 63.002 -2.084 RESID 169 (T): CB 69.187 69.187 69.170 0.017 RESID 170 (Y): N 120.291 120.291 124.656 -4.365 RESID 170 (Y): CA 57.571 57.571 57.993 -0.422 RESID 170 (Y): H 8.350 8.350 8.444 -0.094 RESID 171 (D): N 114.303 114.303 115.037 -0.734 RESID 171 (D): HA 4.665 4.665 4.620 0.045 RESID 171 (D): C 176.165 176.165 176.651 -0.486 RESID 171 (D): CA 53.828 53.828 53.743 0.085 RESID 171 (D): CB 40.825 40.825 40.809 0.016 RESID 171 (D): H 7.581 7.581 7.982 -0.401 RESID 172 (S): N 116.157 116.157 117.419 -1.262 RESID 172 (S): HA 4.380 4.380 4.296 0.084 RESID 172 (S): C 175.420 175.420 174.865 0.555 RESID 172 (S): CA 58.924 58.924 59.177 -0.253 RESID 172 (S): CB 64.675 64.675 63.920 0.755 RESID 172 (S): H 7.221 7.221 7.848 -0.627 RESID 173 (T): N 113.964 113.964 118.181 -4.217 RESID 173 (T): HA 5.038 5.038 4.859 0.179 RESID 173 (T): CA 59.237 59.237 59.069 0.168 RESID 173 (T): CB 70.154 70.154 69.247 0.907 RESID 173 (T): H 9.254 9.254 9.128 0.126 RESID 174 (P): HA 3.965 3.965 4.208 -0.243 RESID 174 (P): C 178.990 178.990 178.413 0.577 RESID 174 (P): CA 65.827 65.827 65.242 0.585 RESID 174 (P): CB 31.547 31.547 31.927 -0.380 RESID 175 (E): N 119.405 119.405 119.878 -0.473 RESID 175 (E): HA 4.016 4.016 4.054 -0.038 RESID 175 (E): C 178.932 178.932 178.526 0.406 RESID 175 (E): CA 60.933 60.933 60.056 0.877 RESID 175 (E): CB 28.356 28.356 28.810 -0.454 RESID 175 (E): H 8.692 8.692 8.393 0.299 RESID 176 (D): N 120.845 120.845 120.870 -0.025 RESID 176 (D): HA 4.492 4.492 4.471 0.021 RESID 176 (D): C 179.823 179.823 178.961 0.862 RESID 176 (D): CA 57.793 57.793 57.441 0.352 RESID 176 (D): CB 41.541 41.541 40.763 0.778 RESID 176 (D): H 7.939 7.939 8.199 -0.260 RESID 177 (L): N 118.240 118.240 119.441 -1.201 RESID 177 (L): HA 4.059 4.059 4.020 0.039 RESID 177 (L): C 178.793 178.793 178.941 -0.148 RESID 177 (L): CA 57.995 57.995 58.141 -0.146 RESID 177 (L): CB 42.415 42.415 41.992 0.423 RESID 177 (L): H 7.603 7.603 8.298 -0.695 RESID 178 (T): N 116.861 116.861 116.467 0.394 RESID 178 (T): HA 3.686 3.686 4.071 -0.385 RESID 178 (T): C 176.966 176.966 176.804 0.162 RESID 178 (T): CA 67.701 67.701 67.296 0.405 RESID 178 (T): CB 68.226 68.226 68.453 -0.227 RESID 178 (T): H 8.617 8.617 7.882 0.735 RESID 179 (E): N 123.029 123.029 121.741 1.288 RESID 179 (E): HA 4.015 4.015 4.056 -0.041 RESID 179 (E): C 178.447 178.447 178.526 -0.079 RESID 179 (E): CA 59.742 59.742 59.260 0.483 RESID 179 (E): CB 29.412 29.412 29.620 -0.208 RESID 179 (E): H 8.356 8.356 8.221 0.135 RESID 180 (F): N 118.665 118.665 120.318 -1.653 RESID 180 (F): HA 4.255 4.255 4.104 0.151 RESID 180 (F): C 178.367 178.367 177.013 1.354 RESID 180 (F): CA 61.118 61.118 60.642 0.476 RESID 180 (F): CB 40.514 40.514 39.147 1.367 RESID 180 (F): H 7.705 7.705 7.813 -0.108 RESID 181 (F): N 113.185 113.185 117.722 -4.537 RESID 181 (F): HA 4.092 4.092 4.074 0.018 RESID 181 (F): C 177.234 177.234 178.247 -1.013 RESID 181 (F): CA 62.747 62.747 61.093 1.654 RESID 181 (F): CB 38.034 38.034 39.056 -1.022 RESID 181 (F): H 8.564 8.564 8.542 0.022 RESID 182 (S): N 117.147 117.147 114.045 3.102 RESID 182 (S): HA 5.255 5.255 4.223 1.032 RESID 182 (S): C 174.694 174.694 176.724 -2.030 RESID 182 (S): CA 61.462 61.462 60.343 1.119 RESID 182 (S): CB 63.172 63.172 62.414 0.758 RESID 182 (S): H 8.077 8.077 8.617 -0.540 RESID 183 (Q): N 117.568 117.568 120.978 -3.410 RESID 183 (Q): HA 4.062 4.062 4.198 -0.136 RESID 183 (Q): C 177.453 177.453 177.344 0.109 RESID 183 (Q): CA 58.019 58.019 58.224 -0.205 RESID 183 (Q): CB 29.984 29.984 28.617 1.367 RESID 183 (Q): H 7.163 7.163 7.813 -0.650 RESID 184 (I): N 117.195 117.195 115.794 1.401 RESID 184 (I): HA 4.021 4.021 4.055 -0.034 RESID 184 (I): C 175.303 175.303 176.697 -1.394 RESID 184 (I): CA 60.093 60.093 61.595 -1.502 RESID 184 (I): CB 37.043 37.043 37.771 -0.728 RESID 184 (I): H 7.761 7.761 7.676 0.085 RESID 185 (G): N 105.572 105.572 107.506 -1.934 RESID 185 (G): C 170.411 170.411 172.519 -2.108 RESID 185 (G): CA 44.473 44.473 45.350 -0.877 RESID 185 (G): H 7.329 7.329 7.797 -0.468 RESID 186 (K): N 117.731 117.731 122.081 -4.350 RESID 186 (K): HA 4.191 4.191 4.486 -0.295 RESID 186 (K): C 176.635 176.635 174.799 1.836 RESID 186 (K): CA 57.459 57.459 55.933 1.526 RESID 186 (K): CB 32.474 32.474 35.097 -2.623 RESID 186 (K): H 8.296 8.296 8.082 0.214 RESID 187 (V): N 127.649 127.649 127.096 0.553 RESID 187 (V): HA 4.080 4.080 3.584 0.496 RESID 187 (V): C 176.724 176.724 175.941 0.783 RESID 187 (V): CA 61.686 61.686 63.342 -1.656 RESID 187 (V): CB 33.542 33.542 31.843 1.700 RESID 187 (V): H 8.725 8.725 8.481 0.244 RESID 188 (V): N 128.482 128.482 127.055 1.427 RESID 188 (V): HA 3.724 3.724 3.894 -0.170 RESID 188 (V): C 176.170 176.170 176.168 0.002 RESID 188 (V): CA 64.359 64.359 64.080 0.279 RESID 188 (V): CB 32.817 32.817 32.328 0.489 RESID 188 (V): H 9.224 9.224 8.858 0.366 RESID 189 (R): N 114.691 114.691 116.817 -2.126 RESID 189 (R): HA 4.453 4.453 4.397 0.056 RESID 189 (R): C 172.118 172.118 173.591 -1.473 RESID 189 (R): CA 55.276 55.276 55.953 -0.677 RESID 189 (R): CB 32.400 32.400 33.387 -0.987 RESID 189 (R): H 7.221 7.221 7.412 -0.191 RESID 190 (A): N 123.740 123.740 124.795 -1.055 RESID 190 (A): HA 5.090 5.090 5.273 -0.183 RESID 190 (A): C 174.812 174.812 175.399 -0.587 RESID 190 (A): CA 50.800 50.800 50.577 0.223 RESID 190 (A): CB 23.453 23.453 22.408 1.045 RESID 190 (A): H 8.126 8.126 8.358 -0.232 RESID 191 (D): N 117.983 117.983 119.486 -1.503 RESID 191 (D): HA 4.951 4.951 4.654 0.297 RESID 191 (D): C 174.117 174.117 175.156 -1.039 RESID 191 (D): CA 53.379 53.379 54.032 -0.653 RESID 191 (D): CB 45.467 45.467 43.445 2.022 RESID 191 (D): H 8.810 8.810 8.347 0.463 RESID 192 (I): N 119.482 119.482 118.213 1.269 RESID 192 (I): HA 4.363 4.363 3.961 0.402 RESID 192 (I): C 176.289 176.289 175.011 1.278 RESID 192 (I): CA 57.758 57.758 61.613 -3.855 RESID 192 (I): CB 37.752 37.752 36.853 0.899 RESID 192 (I): H 8.420 8.420 8.029 0.391 RESID 193 (I): N 128.031 128.031 128.945 -0.914 RESID 193 (I): HA 4.103 4.103 4.070 0.033 RESID 193 (I): CA 61.236 61.236 62.303 -1.067 RESID 193 (I): CB 37.317 37.317 38.269 -0.952 RESID 193 (I): H 8.395 8.395 8.150 0.245 RESID 194 (T): N 117.495 117.495 119.351 -1.856 RESID 194 (T): HA 5.051 5.051 4.736 0.315 RESID 194 (T): CA 59.175 59.175 61.606 -2.431 RESID 194 (T): CB 71.949 71.949 70.824 1.125 RESID 194 (T): H 8.088 8.088 7.948 0.140 RESID 196 (R): HA 3.921 3.921 4.566 -0.645 RESID 196 (R): CA 56.997 56.997 56.801 0.196 RESID 196 (R): CB 30.689 30.689 32.182 -1.493 RESID 197 (G): N 103.986 103.986 109.477 -5.491 RESID 197 (G): CA 45.040 45.040 44.553 0.487 RESID 197 (G): H 8.647 8.647 7.917 0.730 RESID 198 (H): N 118.778 118.778 121.257 -2.479 RESID 198 (H): HA 4.805 4.805 4.276 0.529 RESID 198 (H): CA 54.562 54.562 55.662 -1.100 RESID 198 (H): CB 30.115 30.115 31.107 -0.992 RESID 198 (H): H 8.028 8.028 8.294 -0.266 RESID 199 (H): HA 4.110 4.110 4.249 -0.139 RESID 199 (H): CA 57.666 57.666 57.830 -0.164 RESID 199 (H): CB 32.477 32.477 29.642 2.835 RESID 201 (G): C 173.435 173.435 173.844 -0.409 RESID 201 (G): CA 46.908 46.908 45.398 1.510 RESID 202 (M): N 114.795 114.795 116.794 -1.999 RESID 202 (M): HA 5.253 5.253 4.984 0.269 RESID 202 (M): C 174.086 174.086 175.457 -1.371 RESID 202 (M): CA 53.424 53.424 55.690 -2.266 RESID 202 (M): CB 37.414 37.414 33.692 3.722 RESID 202 (M): H 7.381 7.381 7.478 -0.097 RESID 203 (G): N 108.519 108.519 108.361 0.158 RESID 203 (G): C 169.939 169.939 172.650 -2.711 RESID 203 (G): CA 45.516 45.516 43.907 1.609 RESID 203 (G): H 8.930 8.930 8.928 0.002 RESID 204 (T): N 109.307 109.307 115.774 -6.467 RESID 204 (T): HA 5.363 5.363 4.959 0.404 RESID 204 (T): C 173.412 173.412 173.059 0.353 RESID 204 (T): CA 59.086 59.086 61.465 -2.379 RESID 204 (T): CB 72.233 72.233 72.095 0.138 RESID 204 (T): H 8.878 8.878 7.991 0.887 RESID 205 (V): N 119.920 119.920 122.167 -2.247 RESID 205 (V): HA 4.198 4.198 4.679 -0.481 RESID 205 (V): C 172.536 172.536 173.438 -0.902 RESID 205 (V): CA 61.308 61.308 60.894 0.414 RESID 205 (V): CB 34.756 34.756 35.859 -1.103 RESID 205 (V): H 8.039 8.039 8.889 -0.850 RESID 206 (E): N 127.799 127.799 123.178 4.621 RESID 206 (E): HA 4.731 4.731 4.841 -0.110 RESID 206 (E): C 175.324 175.324 174.445 0.879 RESID 206 (E): CA 54.943 54.943 53.892 1.051 RESID 206 (E): CB 32.595 32.595 33.654 -1.059 RESID 206 (E): H 8.622 8.622 8.680 -0.058 RESID 207 (F): N 125.872 125.872 121.803 4.069 RESID 207 (F): HA 5.411 5.411 5.141 0.270 RESID 207 (F): C 175.340 175.340 176.418 -1.078 RESID 207 (F): CA 57.473 57.473 56.787 0.686 RESID 207 (F): CB 41.255 41.255 42.710 -1.455 RESID 207 (F): H 9.010 9.010 8.928 0.082 RESID 208 (T): N 109.186 109.186 114.506 -5.320 RESID 208 (T): HA 4.275 4.275 4.295 -0.020 RESID 208 (T): C 174.237 174.237 175.253 -1.016 RESID 208 (T): CA 63.173 63.173 63.312 -0.139 RESID 208 (T): CB 70.987 70.987 69.540 1.446 RESID 208 (T): H 9.736 9.736 8.664 1.072 RESID 209 (N): N 114.673 114.673 118.320 -3.647 RESID 209 (N): HA 4.836 4.836 4.893 -0.057 RESID 209 (N): C 174.245 174.245 175.117 -0.872 RESID 209 (N): CA 52.944 52.944 52.462 0.482 RESID 209 (N): CB 41.333 41.333 40.912 0.421 RESID 209 (N): H 7.654 7.654 8.188 -0.534 RESID 210 (S): N 113.247 113.247 115.689 -2.442 RESID 210 (S): HA 4.286 4.286 4.746 -0.460 RESID 210 (S): C 176.809 176.809 176.359 0.450 RESID 210 (S): CA 60.490 60.490 58.611 1.879 RESID 210 (S): CB 63.283 63.283 64.459 -1.176 RESID 210 (S): H 8.607 8.607 8.738 -0.131 RESID 211 (D): N 127.074 127.074 122.772 4.302 RESID 211 (D): HA 4.487 4.487 4.453 0.034 RESID 211 (D): C 178.971 178.971 177.115 1.856 RESID 211 (D): CA 57.524 57.524 57.269 0.255 RESID 211 (D): CB 40.017 40.017 40.406 -0.389 RESID 211 (D): H 8.430 8.430 8.718 -0.288 RESID 212 (D): N 121.159 121.159 119.888 1.271 RESID 212 (D): HA 4.016 4.016 4.455 -0.439 RESID 212 (D): C 176.930 176.930 178.089 -1.159 RESID 212 (D): CA 57.047 57.047 56.676 0.371 RESID 212 (D): CB 39.207 39.207 40.659 -1.452 RESID 212 (D): H 8.048 8.048 8.290 -0.242 RESID 213 (V): N 118.979 118.979 118.593 0.386 RESID 213 (V): HA 3.256 3.256 3.099 0.157 RESID 213 (V): C 176.598 176.598 177.003 -0.405 RESID 213 (V): CA 66.634 66.634 65.983 0.651 RESID 213 (V): CB 31.517 31.517 31.131 0.386 RESID 213 (V): H 6.408 6.408 8.027 -1.619 RESID 214 (D): N 117.618 117.618 120.152 -2.534 RESID 214 (D): HA 4.322 4.322 4.395 -0.073 RESID 214 (D): C 179.051 179.051 178.255 0.796 RESID 214 (D): CA 57.621 57.621 57.769 -0.148 RESID 214 (D): CB 41.161 41.161 40.565 0.596 RESID 214 (D): H 7.252 7.252 7.504 -0.252 RESID 215 (R): N 118.058 118.058 120.060 -2.002 RESID 215 (R): HA 3.874 3.874 3.963 -0.089 RESID 215 (R): C 178.080 178.080 177.934 0.146 RESID 215 (R): CA 59.778 59.778 58.663 1.115 RESID 215 (R): CB 30.535 30.535 30.208 0.327 RESID 215 (R): H 8.050 8.050 7.531 0.519 RESID 216 (A): N 121.746 121.746 121.820 -0.074 RESID 216 (A): HA 4.028 4.028 3.869 0.159 RESID 216 (A): C 179.582 179.582 179.056 0.526 RESID 216 (A): CA 55.679 55.679 54.901 0.778 RESID 216 (A): CB 19.163 19.163 19.116 0.047 RESID 216 (A): H 8.374 8.374 7.827 0.547 RESID 217 (I): N 118.266 118.266 119.337 -1.071 RESID 217 (I): HA 3.489 3.489 3.892 -0.403 RESID 217 (I): C 178.360 178.360 178.097 0.263 RESID 217 (I): CA 65.847 65.847 65.147 0.700 RESID 217 (I): CB 39.227 39.227 37.961 1.266 RESID 217 (I): H 8.091 8.091 7.416 0.675 RESID 218 (R): N 117.035 117.035 117.374 -0.339 RESID 218 (R): HA 4.056 4.056 4.229 -0.173 RESID 218 (R): C 178.981 178.981 177.692 1.289 RESID 218 (R): CA 59.290 59.290 56.474 2.816 RESID 218 (R): CB 30.460 30.460 28.894 1.566 RESID 218 (R): H 8.051 8.051 8.319 -0.268 RESID 219 (Q): N 114.358 114.358 115.227 -0.869 RESID 219 (Q): HA 4.101 4.101 4.321 -0.220 RESID 219 (Q): C 178.066 178.066 175.601 2.465 RESID 219 (Q): CA 57.782 57.782 55.915 1.867 RESID 219 (Q): CB 29.583 29.583 30.064 -0.481 RESID 219 (Q): H 8.363 8.363 7.969 0.394 RESID 220 (Y): N 113.777 113.777 117.895 -4.118 RESID 220 (Y): HA 5.085 5.085 4.753 0.332 RESID 220 (Y): C 176.227 176.227 175.409 0.818 RESID 220 (Y): CA 57.580 57.580 56.890 0.690 RESID 220 (Y): CB 39.516 39.516 39.910 -0.394 RESID 220 (Y): H 8.256 8.256 8.066 0.190 RESID 221 (D): N 119.689 119.689 121.738 -2.049 RESID 221 (D): HA 4.682 4.682 4.508 0.174 RESID 221 (D): C 178.120 178.120 177.455 0.665 RESID 221 (D): CA 58.312 58.312 56.958 1.354 RESID 221 (D): CB 41.692 41.692 40.586 1.106 RESID 221 (D): H 8.092 8.092 8.269 -0.177 RESID 222 (G): N 118.502 118.502 110.607 7.895 RESID 222 (G): C 173.383 173.383 174.290 -0.907 RESID 222 (G): CA 46.114 46.114 45.196 0.918 RESID 222 (G): H 8.719 8.719 8.240 0.479 RESID 223 (A): N 123.071 123.071 124.745 -1.674 RESID 223 (A): HA 4.477 4.477 4.343 0.134 RESID 223 (A): C 175.418 175.418 177.040 -1.622 RESID 223 (A): CA 51.387 51.387 52.030 -0.643 RESID 223 (A): CB 20.259 20.259 18.927 1.331 RESID 223 (A): H 7.985 7.985 7.760 0.225 RESID 224 (F): N 116.971 116.971 124.335 -7.364 RESID 224 (F): HA 4.992 4.992 4.213 0.779 RESID 224 (F): C 175.993 175.993 174.748 1.245 RESID 224 (F): CA 58.217 58.217 59.619 -1.402 RESID 224 (F): CB 40.100 40.100 38.572 1.528 RESID 224 (F): H 8.447 8.447 8.313 0.134 RESID 225 (F): N 125.180 125.180 126.873 -1.693 RESID 225 (F): HA 4.493 4.493 4.609 -0.116 RESID 225 (F): C 174.544 174.544 175.044 -0.500 RESID 225 (F): CA 56.139 56.139 56.955 -0.816 RESID 225 (F): CB 40.938 40.938 41.100 -0.162 RESID 225 (F): H 9.105 9.105 8.679 0.426 RESID 226 (M): N 126.209 126.209 124.568 1.641 RESID 226 (M): HA 3.454 3.454 3.760 -0.306 RESID 226 (M): C 174.537 174.537 175.624 -1.087 RESID 226 (M): CA 57.597 57.597 56.283 1.314 RESID 226 (M): CB 29.459 29.459 30.958 -1.499 RESID 226 (M): H 9.028 9.028 8.839 0.189 RESID 227 (D): N 109.577 109.577 114.543 -4.966 RESID 227 (D): HA 4.153 4.153 4.421 -0.268 RESID 227 (D): C 174.977 174.977 175.202 -0.225 RESID 227 (D): CA 55.721 55.721 55.367 0.354 RESID 227 (D): CB 39.977 39.977 40.725 -0.748 RESID 227 (D): H 8.292 8.292 8.650 -0.358 RESID 228 (R): N 118.066 118.066 119.605 -1.539 RESID 228 (R): HA 4.593 4.593 4.585 0.008 RESID 228 (R): C 173.905 173.905 174.247 -0.342 RESID 228 (R): CA 54.376 54.376 54.635 -0.259 RESID 228 (R): CB 33.387 33.387 33.236 0.151 RESID 228 (R): H 7.610 7.610 7.472 0.138 RESID 229 (K): N 122.075 122.075 127.234 -5.159 RESID 229 (K): HA 4.249 4.249 3.762 0.487 RESID 229 (K): C 177.043 177.043 175.939 1.104 RESID 229 (K): CA 55.677 55.677 55.420 0.256 RESID 229 (K): CB 32.146 32.146 31.105 1.041 RESID 229 (K): H 8.348 8.348 8.269 0.079 RESID 230 (I): N 123.183 123.183 123.407 -0.224 RESID 230 (I): HA 4.786 4.786 3.762 1.024 RESID 230 (I): CA 61.410 61.410 62.516 -1.106 RESID 230 (I): CB 40.539 40.539 38.397 2.142 RESID 230 (I): H 8.741 8.741 7.855 0.886 RESID 231 (F): N 118.603 118.603 123.223 -4.620 RESID 231 (F): HA 5.678 5.678 4.956 0.722 RESID 231 (F): CA 54.470 54.470 56.030 -1.560 RESID 231 (F): CB 42.065 42.065 41.371 0.694 RESID 231 (F): H 7.569 7.569 8.068 -0.499 RESID 232 (V): N 123.454 123.454 122.303 1.151 RESID 232 (V): HA 5.054 5.054 5.108 -0.054 RESID 232 (V): C 174.146 174.146 174.677 -0.531 RESID 232 (V): CA 61.131 61.131 60.145 0.986 RESID 232 (V): CB 35.551 35.551 35.108 0.443 RESID 232 (V): H 9.221 9.221 8.957 0.264 RESID 233 (R): N 122.519 122.519 129.354 -6.835 RESID 233 (R): HA 4.889 4.889 4.784 0.105 RESID 233 (R): C 174.750 174.750 175.086 -0.336 RESID 233 (R): CA 53.555 53.555 54.951 -1.396 RESID 233 (R): CB 34.467 34.467 32.479 1.988 RESID 233 (R): H 9.087 9.087 9.189 -0.102 RESID 234 (Q): N 120.888 120.888 124.223 -3.335 RESID 234 (Q): HA 4.275 4.275 4.563 -0.288 RESID 234 (Q): C 175.617 175.617 174.963 0.654 RESID 234 (Q): CA 57.371 57.371 55.728 1.643 RESID 234 (Q): CB 29.362 29.362 30.833 -1.471 RESID 234 (Q): H 8.928 8.928 8.669 0.259 RESID 235 (D): N 124.925 124.925 123.563 1.362 RESID 235 (D): HA 4.835 4.835 4.874 -0.039 RESID 235 (D): CA 53.813 53.813 53.838 -0.025 RESID 235 (D): CB 41.617 41.617 43.743 -2.126 RESID 235 (D): H 8.277 8.277 8.365 -0.088 N HA C CA CB H RESID 144 (A): 1.068 -0.711 2.242 1.291 -1.770 -0.251 RESID 145 (R): -0.506 -0.691 1.817 0.665 -2.843 -0.852 RESID 146 (E): -1.067 -0.594 1.711 1.186 -2.014 -0.157 RESID 147 (L): 0.356 -0.688 1.994 1.209 -2.648 -0.660 RESID 148 (D): -0.408 -0.571 2.259 0.392 -1.973 -0.610 RESID 149 (S): -0.565 -0.626 2.437 1.204 -0.486 -0.366 RESID 150 (T): 0.801 -0.525 1.760 0.714 -0.121 -0.000 RESID 151 (Y): 3.595 -0.893 1.900 1.373 -1.613 -0.819 RESID 152 (E): 1.686 -0.599 1.713 0.666 -1.941 -0.918 RESID 153 (E): -0.770 -0.570 2.137 0.702 -1.201 -0.423 RESID 154 (K): -0.216 -0.774 1.963 1.225 -2.729 -0.259 RESID 155 (V): -0.653 -0.205 2.056 -0.330 -0.673 -0.707 RESID 156 (N): -0.863 -0.400 1.305 0.636 -1.697 -0.051 RESID 157 (R): -0.785 -0.003 0.994 -0.685 -0.289 -0.295 RESID 158 (N): 2.796 0.344 ----- -1.120 -0.344 0.342 RESID 159 (Y): -6.831 ----- ----- 0.182 ----- -0.191 RESID 162 (S): ----- 1.078 -0.342 -1.721 1.777 ----- RESID 163 (I): -1.370 -0.127 0.047 -0.799 -1.046 0.345 RESID 164 (F): 1.988 -0.598 -0.904 0.134 -1.166 0.060 RESID 165 (V): 9.028 -0.249 ----- -0.776 0.099 -0.431 RESID 167 (N): ----- -0.357 -0.214 1.536 0.244 ----- RESID 168 (L): -1.359 -0.270 ----- -1.382 0.519 0.200 RESID 169 (T): ----- -0.201 ----- -2.084 0.017 ----- RESID 170 (Y): -4.365 ----- ----- -0.422 ----- -0.094 RESID 171 (D): -0.734 0.045 -0.486 0.085 0.016 -0.401 RESID 172 (S): -1.262 0.084 0.555 -0.253 0.755 -0.627 RESID 173 (T): -4.217 0.179 ----- 0.168 0.907 0.126 RESID 174 (P): ----- -0.243 0.577 0.585 -0.380 ----- RESID 175 (E): -0.473 -0.038 0.406 0.877 -0.454 0.299 RESID 176 (D): -0.025 0.021 0.862 0.352 0.778 -0.260 RESID 177 (L): -1.201 0.039 -0.148 -0.146 0.423 -0.695 RESID 178 (T): 0.394 -0.385 0.162 0.405 -0.227 0.735 RESID 179 (E): 1.288 -0.041 -0.079 0.483 -0.208 0.135 RESID 180 (F): -1.653 0.151 1.354 0.476 1.367 -0.108 RESID 181 (F): -4.537 0.018 -1.013 1.654 -1.022 0.022 RESID 182 (S): 3.102 1.032 -2.030 1.119 0.758 -0.540 RESID 183 (Q): -3.410 -0.136 0.109 -0.205 1.367 -0.650 RESID 184 (I): 1.401 -0.034 -1.394 -1.502 -0.728 0.085 RESID 185 (G): -1.934 ----- -2.108 -0.877 ----- -0.468 RESID 186 (K): -4.350 -0.295 1.836 1.526 -2.623 0.214 RESID 187 (V): 0.553 0.496 0.783 -1.656 1.700 0.244 RESID 188 (V): 1.427 -0.170 0.002 0.279 0.489 0.366 RESID 189 (R): -2.126 0.056 -1.473 -0.677 -0.987 -0.191 RESID 190 (A): -1.055 -0.183 -0.587 0.223 1.045 -0.232 RESID 191 (D): -1.503 0.297 -1.039 -0.653 2.022 0.463 RESID 192 (I): 1.269 0.402 1.278 -3.855 0.899 0.391 RESID 193 (I): -0.914 0.033 ----- -1.067 -0.952 0.245 RESID 194 (T): -1.856 0.315 ----- -2.431 1.125 0.140 RESID 196 (R): ----- -0.645 ----- 0.196 -1.493 ----- RESID 197 (G): -5.491 ----- ----- 0.487 ----- 0.730 RESID 198 (H): -2.479 0.529 ----- -1.100 -0.992 -0.266 RESID 199 (H): ----- -0.139 ----- -0.164 2.835 ----- RESID 201 (G): ----- ----- -0.409 1.510 ----- ----- RESID 202 (M): -1.999 0.269 -1.371 -2.266 3.722 -0.097 RESID 203 (G): 0.158 ----- -2.711 1.609 ----- 0.002 RESID 204 (T): -6.467 0.404 0.353 -2.379 0.138 0.887 RESID 205 (V): -2.247 -0.481 -0.902 0.414 -1.103 -0.850 RESID 206 (E): 4.621 -0.110 0.879 1.051 -1.059 -0.058 RESID 207 (F): 4.069 0.270 -1.078 0.686 -1.455 0.082 RESID 208 (T): -5.320 -0.020 -1.016 -0.139 1.446 1.072 RESID 209 (N): -3.647 -0.057 -0.872 0.482 0.421 -0.534 RESID 210 (S): -2.442 -0.460 0.450 1.879 -1.176 -0.131 RESID 211 (D): 4.302 0.034 1.856 0.255 -0.389 -0.288 RESID 212 (D): 1.271 -0.439 -1.159 0.371 -1.452 -0.242 RESID 213 (V): 0.386 0.157 -0.405 0.651 0.386 -1.619 RESID 214 (D): -2.534 -0.073 0.796 -0.148 0.596 -0.252 RESID 215 (R): -2.002 -0.089 0.146 1.115 0.327 0.519 RESID 216 (A): -0.074 0.159 0.526 0.778 0.047 0.547 RESID 217 (I): -1.071 -0.403 0.263 0.700 1.266 0.675 RESID 218 (R): -0.339 -0.173 1.289 2.816 1.566 -0.268 RESID 219 (Q): -0.869 -0.220 2.465 1.867 -0.481 0.394 RESID 220 (Y): -4.118 0.332 0.818 0.690 -0.394 0.190 RESID 221 (D): -2.049 0.174 0.665 1.354 1.106 -0.177 RESID 222 (G): 7.895 ----- -0.907 0.918 ----- 0.479 RESID 223 (A): -1.674 0.134 -1.622 -0.643 1.331 0.225 RESID 224 (F): -7.364 0.779 1.245 -1.402 1.528 0.134 RESID 225 (F): -1.693 -0.116 -0.500 -0.816 -0.162 0.426 RESID 226 (M): 1.641 -0.306 -1.087 1.314 -1.499 0.189 RESID 227 (D): -4.966 -0.268 -0.225 0.354 -0.748 -0.358 RESID 228 (R): -1.539 0.008 -0.342 -0.259 0.151 0.138 RESID 229 (K): -5.159 0.487 1.104 0.256 1.041 0.079 RESID 230 (I): -0.224 1.024 ----- -1.106 2.142 0.886 RESID 231 (F): -4.620 0.722 ----- -1.560 0.694 -0.499 RESID 232 (V): 1.151 -0.054 -0.531 0.986 0.443 0.264 RESID 233 (R): -6.835 0.105 -0.336 -1.396 1.988 -0.102 RESID 234 (Q): -3.335 -0.288 0.654 1.643 -1.471 0.259 RESID 235 (D): 1.362 -0.039 ----- -0.025 -2.126 -0.088 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 80 Average Difference: 0.924 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 90 Average Difference: 0.058 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 72 Average Difference: -0.302 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 88 Average Difference: -0.112 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 81 Average Difference: 0.114 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 80 Average Difference: 0.056 +/- 0.470 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 4.902 -0.401 RESID 143 (S): C 174.327 174.327 173.259 1.068 RESID 143 (S): CA 58.230 58.230 58.238 -0.008 RESID 143 (S): CB 64.076 64.076 64.735 -0.659 RESID 144 (A): N 126.127 126.127 124.763 1.364 RESID 144 (A): HA 4.328 4.328 4.571 -0.243 RESID 144 (A): C 177.793 177.793 176.104 1.689 RESID 144 (A): CA 52.733 52.733 52.168 0.565 RESID 144 (A): CB 19.039 19.039 20.155 -1.116 RESID 144 (A): H 8.521 8.521 8.365 0.156 RESID 145 (R): N 120.010 120.010 118.701 1.309 RESID 145 (R): HA 4.279 4.279 4.095 0.184 RESID 145 (R): C 176.435 176.435 175.098 1.337 RESID 145 (R): CA 56.209 56.209 58.088 -1.879 RESID 145 (R): CB 30.643 30.643 28.364 2.279 RESID 145 (R): H 8.298 8.298 9.017 -0.719 RESID 146 (E): N 121.796 121.796 119.636 2.160 RESID 146 (E): HA 4.240 4.240 4.578 -0.338 RESID 146 (E): C 176.617 176.617 174.853 1.764 RESID 146 (E): CA 56.707 56.707 55.506 1.201 RESID 146 (E): CB 30.008 30.008 31.172 -1.164 RESID 146 (E): H 8.399 8.399 8.028 0.371 RESID 147 (L): N 122.268 122.268 117.686 4.582 RESID 147 (L): HA 4.316 4.316 4.889 -0.573 RESID 147 (L): C 177.156 177.156 175.111 2.045 RESID 147 (L): CA 55.213 55.213 54.227 0.986 RESID 147 (L): CB 42.229 42.229 44.184 -1.955 RESID 147 (L): H 8.219 8.219 8.112 0.107 RESID 148 (D): N 120.880 120.880 119.170 1.710 RESID 148 (D): HA 4.631 4.631 5.120 -0.489 RESID 148 (D): C 176.572 176.572 174.512 2.060 RESID 148 (D): CA 54.369 54.369 53.308 1.061 RESID 148 (D): CB 41.162 41.162 43.629 -2.467 RESID 148 (D): H 8.262 8.262 8.912 -0.650 RESID 149 (S): N 116.535 116.535 114.768 1.767 RESID 149 (S): HA 4.478 4.478 4.433 0.045 RESID 149 (S): C 174.960 174.960 173.983 0.977 RESID 149 (S): CA 58.794 58.794 59.430 -0.636 RESID 149 (S): CB 63.605 63.605 63.603 0.002 RESID 149 (S): H 8.301 8.301 8.951 -0.650 RESID 150 (T): N 115.401 115.401 114.088 1.313 RESID 150 (T): HA 4.288 4.288 3.720 0.568 RESID 150 (T): C 174.560 174.560 173.012 1.548 RESID 150 (T): CA 62.479 62.479 63.580 -1.101 RESID 150 (T): CB 69.582 69.582 67.958 1.624 RESID 150 (T): H 8.226 8.226 7.945 0.281 RESID 151 (Y): N 122.283 122.283 119.895 2.388 RESID 151 (Y): HA 4.495 4.495 5.199 -0.704 RESID 151 (Y): C 175.600 175.600 175.008 0.592 RESID 151 (Y): CA 58.422 58.422 57.289 1.133 RESID 151 (Y): CB 38.691 38.691 41.068 -2.377 RESID 151 (Y): H 8.087 8.087 8.539 -0.452 RESID 152 (E): N 122.693 122.693 121.554 1.139 RESID 152 (E): HA 4.195 4.195 4.791 -0.596 RESID 152 (E): C 175.991 175.991 175.000 0.991 RESID 152 (E): CA 56.443 56.443 55.670 0.773 RESID 152 (E): CB 30.559 30.559 33.212 -2.652 RESID 152 (E): H 8.140 8.140 9.114 -0.973 RESID 153 (E): N 122.225 122.225 120.463 1.762 RESID 153 (E): HA 4.184 4.184 4.873 -0.689 RESID 153 (E): C 176.501 176.501 175.413 1.088 RESID 153 (E): CA 56.672 56.672 55.478 1.194 RESID 153 (E): CB 30.187 30.187 31.826 -1.639 RESID 153 (E): H 8.280 8.280 8.340 -0.060 RESID 154 (K): N 122.537 122.537 120.337 2.200 RESID 154 (K): HA 4.298 4.298 4.863 -0.565 RESID 154 (K): C 176.541 176.541 175.300 1.241 RESID 154 (K): CA 56.317 56.317 55.239 1.078 RESID 154 (K): CB 32.681 32.681 33.929 -1.248 RESID 154 (K): H 8.311 8.311 8.347 -0.036 RESID 155 (V): N 120.637 120.637 120.425 0.212 RESID 155 (V): HA 4.062 4.062 4.306 -0.244 RESID 155 (V): C 175.756 175.756 174.475 1.281 RESID 155 (V): CA 62.132 62.132 62.418 -0.286 RESID 155 (V): CB 32.845 32.845 33.361 -0.516 RESID 155 (V): H 8.032 8.032 8.256 -0.224 RESID 156 (N): N 122.651 122.651 125.102 -2.451 RESID 156 (N): HA 4.679 4.679 4.904 -0.225 RESID 156 (N): C 174.685 174.685 173.531 1.154 RESID 156 (N): CA 53.049 53.049 53.118 -0.069 RESID 156 (N): CB 38.609 38.609 40.041 -1.432 RESID 156 (N): H 8.477 8.477 8.583 -0.106 RESID 157 (R): N 121.783 121.783 121.978 -0.195 RESID 157 (R): HA 4.212 4.212 4.404 -0.192 RESID 157 (R): C 174.940 174.940 174.330 0.610 RESID 157 (R): CA 55.596 55.596 56.267 -0.671 RESID 157 (R): CB 31.312 31.312 31.537 -0.225 RESID 157 (R): H 8.023 8.023 8.538 -0.515 RESID 158 (N): N 120.594 120.594 121.064 -0.470 RESID 158 (N): HA 4.675 4.675 4.610 0.065 RESID 158 (N): CA 52.438 52.438 52.741 -0.303 RESID 158 (N): CB 38.000 38.000 39.957 -1.957 RESID 158 (N): H 8.405 8.405 7.755 0.650 RESID 159 (Y): N 113.919 113.919 118.715 -4.796 RESID 159 (Y): CA 57.472 57.472 58.468 -0.996 RESID 159 (Y): H 7.781 7.781 9.250 -1.469 RESID 162 (S): HA 5.914 5.914 5.426 0.488 RESID 162 (S): C 173.659 173.659 172.346 1.313 RESID 162 (S): CA 57.360 57.360 57.420 -0.060 RESID 162 (S): CB 65.974 65.974 66.788 -0.814 RESID 163 (I): N 113.537 113.537 115.283 -1.746 RESID 163 (I): HA 5.049 5.049 4.750 0.299 RESID 163 (I): C 173.998 173.998 173.450 0.548 RESID 163 (I): CA 59.035 59.035 59.879 -0.844 RESID 163 (I): CB 40.642 40.642 41.828 -1.186 RESID 163 (I): H 8.975 8.975 8.795 0.180 RESID 164 (F): N 123.425 123.425 122.883 0.542 RESID 164 (F): HA 4.933 4.933 5.411 -0.478 RESID 164 (F): C 173.607 173.607 173.622 -0.015 RESID 164 (F): CA 56.523 56.523 55.653 0.870 RESID 164 (F): CB 42.209 42.209 43.234 -1.025 RESID 164 (F): H 9.243 9.243 8.109 1.134 RESID 165 (V): N 125.968 125.968 121.349 4.619 RESID 165 (V): HA 5.045 5.045 4.562 0.482 RESID 165 (V): CA 59.252 59.252 60.558 -1.306 RESID 165 (V): CB 34.104 34.104 34.224 -0.120 RESID 165 (V): H 8.579 8.579 7.803 0.776 RESID 167 (N): HA 4.417 4.417 4.666 -0.249 RESID 167 (N): C 175.016 175.016 175.904 -0.888 RESID 167 (N): CA 53.515 53.515 53.249 0.266 RESID 167 (N): CB 37.868 37.868 37.587 0.281 RESID 168 (L): N 113.899 113.899 114.622 -0.723 RESID 168 (L): HA 4.268 4.268 4.306 -0.038 RESID 168 (L): CA 52.958 52.958 54.900 -1.942 RESID 168 (L): CB 43.094 43.094 41.822 1.272 RESID 168 (L): H 7.656 7.656 7.245 0.411 RESID 169 (T): HA 3.961 3.961 3.942 0.019 RESID 169 (T): CA 60.918 60.918 62.105 -1.188 RESID 169 (T): CB 69.187 69.187 68.752 0.435 RESID 170 (Y): N 120.291 120.291 124.438 -4.147 RESID 170 (Y): CA 57.571 57.571 59.783 -2.212 RESID 170 (Y): H 8.350 8.350 8.474 -0.124 RESID 171 (D): N 114.303 114.303 117.525 -3.222 RESID 171 (D): HA 4.665 4.665 4.706 -0.041 RESID 171 (D): C 176.165 176.165 176.397 -0.232 RESID 171 (D): CA 53.828 53.828 55.151 -1.323 RESID 171 (D): CB 40.825 40.825 40.696 0.129 RESID 171 (D): H 7.581 7.581 8.609 -1.028 RESID 172 (S): N 116.157 116.157 116.670 -0.513 RESID 172 (S): HA 4.380 4.380 4.455 -0.075 RESID 172 (S): C 175.420 175.420 173.743 1.677 RESID 172 (S): CA 58.924 58.924 60.073 -1.149 RESID 172 (S): CB 64.675 64.675 63.889 0.786 RESID 172 (S): H 7.221 7.221 7.797 -0.576 RESID 173 (T): N 113.964 113.964 113.484 0.480 RESID 173 (T): HA 5.038 5.038 4.697 0.341 RESID 173 (T): CA 59.237 59.237 58.554 0.683 RESID 173 (T): CB 70.154 70.154 69.623 0.531 RESID 173 (T): H 9.254 9.254 8.087 1.167 RESID 174 (P): HA 3.965 3.965 4.270 -0.305 RESID 174 (P): C 178.990 178.990 178.959 0.031 RESID 174 (P): CA 65.827 65.827 65.572 0.255 RESID 174 (P): CB 31.547 31.547 32.053 -0.506 RESID 175 (E): N 119.405 119.405 119.266 0.139 RESID 175 (E): HA 4.016 4.016 4.082 -0.066 RESID 175 (E): C 178.932 178.932 178.252 0.680 RESID 175 (E): CA 60.933 60.933 60.077 0.856 RESID 175 (E): CB 28.356 28.356 29.298 -0.942 RESID 175 (E): H 8.692 8.692 8.767 -0.075 RESID 176 (D): N 120.845 120.845 119.719 1.126 RESID 176 (D): HA 4.492 4.492 4.513 -0.021 RESID 176 (D): C 179.823 179.823 178.808 1.015 RESID 176 (D): CA 57.793 57.793 56.771 1.022 RESID 176 (D): CB 41.541 41.541 40.881 0.660 RESID 176 (D): H 7.939 7.939 7.792 0.147 RESID 177 (L): N 118.240 118.240 119.506 -1.266 RESID 177 (L): HA 4.059 4.059 4.267 -0.208 RESID 177 (L): C 178.793 178.793 178.834 -0.041 RESID 177 (L): CA 57.995 57.995 57.560 0.434 RESID 177 (L): CB 42.415 42.415 41.977 0.438 RESID 177 (L): H 7.603 7.603 7.846 -0.243 RESID 178 (T): N 116.861 116.861 117.277 -0.416 RESID 178 (T): HA 3.686 3.686 4.077 -0.391 RESID 178 (T): C 176.966 176.966 176.704 0.262 RESID 178 (T): CA 67.701 67.701 67.527 0.174 RESID 178 (T): CB 68.226 68.226 68.432 -0.206 RESID 178 (T): H 8.617 8.617 8.091 0.526 RESID 179 (E): N 123.029 123.029 120.076 2.953 RESID 179 (E): HA 4.015 4.015 4.062 -0.047 RESID 179 (E): C 178.447 178.447 177.358 1.089 RESID 179 (E): CA 59.742 59.742 58.722 1.020 RESID 179 (E): CB 29.412 29.412 29.577 -0.165 RESID 179 (E): H 8.356 8.356 8.158 0.198 RESID 180 (F): N 118.665 118.665 119.219 -0.554 RESID 180 (F): HA 4.255 4.255 4.185 0.070 RESID 180 (F): C 178.367 178.367 176.711 1.656 RESID 180 (F): CA 61.118 61.118 60.718 0.400 RESID 180 (F): CB 40.514 40.514 39.900 0.614 RESID 180 (F): H 7.705 7.705 7.391 0.314 RESID 181 (F): N 113.185 113.185 118.235 -5.050 RESID 181 (F): HA 4.092 4.092 4.128 -0.036 RESID 181 (F): C 177.234 177.234 178.151 -0.917 RESID 181 (F): CA 62.747 62.747 61.447 1.300 RESID 181 (F): CB 38.034 38.034 39.093 -1.059 RESID 181 (F): H 8.564 8.564 8.710 -0.146 RESID 182 (S): N 117.147 117.147 113.571 3.576 RESID 182 (S): HA 5.255 5.255 4.127 1.128 RESID 182 (S): C 174.694 174.694 175.771 -1.077 RESID 182 (S): CA 61.462 61.462 59.889 1.573 RESID 182 (S): CB 63.172 63.172 62.507 0.665 RESID 182 (S): H 8.077 8.077 8.268 -0.191 RESID 183 (Q): N 117.568 117.568 120.536 -2.968 RESID 183 (Q): HA 4.062 4.062 4.190 -0.128 RESID 183 (Q): C 177.453 177.453 177.256 0.197 RESID 183 (Q): CA 58.019 58.019 58.094 -0.075 RESID 183 (Q): CB 29.984 29.984 28.840 1.144 RESID 183 (Q): H 7.163 7.163 7.520 -0.357 RESID 184 (I): N 117.195 117.195 118.803 -1.608 RESID 184 (I): HA 4.021 4.021 4.059 -0.038 RESID 184 (I): C 175.303 175.303 177.361 -2.058 RESID 184 (I): CA 60.093 60.093 62.525 -2.432 RESID 184 (I): CB 37.043 37.043 38.241 -1.198 RESID 184 (I): H 7.761 7.761 7.766 -0.005 RESID 185 (G): N 105.572 105.572 107.306 -1.734 RESID 185 (G): C 170.411 170.411 172.522 -2.111 RESID 185 (G): CA 44.473 44.473 45.494 -1.021 RESID 185 (G): H 7.329 7.329 8.079 -0.750 RESID 186 (K): N 117.731 117.731 121.010 -3.279 RESID 186 (K): HA 4.191 4.191 4.478 -0.287 RESID 186 (K): C 176.635 176.635 174.597 2.038 RESID 186 (K): CA 57.459 57.459 55.748 1.711 RESID 186 (K): CB 32.474 32.474 35.403 -2.929 RESID 186 (K): H 8.296 8.296 8.079 0.217 RESID 187 (V): N 127.649 127.649 126.842 0.807 RESID 187 (V): HA 4.080 4.080 3.772 0.308 RESID 187 (V): C 176.724 176.724 176.286 0.438 RESID 187 (V): CA 61.686 61.686 62.947 -1.261 RESID 187 (V): CB 33.542 33.542 31.893 1.649 RESID 187 (V): H 8.725 8.725 8.408 0.317 RESID 188 (V): N 128.482 128.482 126.997 1.485 RESID 188 (V): HA 3.724 3.724 4.109 -0.385 RESID 188 (V): C 176.170 176.170 175.972 0.198 RESID 188 (V): CA 64.359 64.359 64.417 -0.058 RESID 188 (V): CB 32.817 32.817 32.531 0.286 RESID 188 (V): H 9.224 9.224 8.959 0.265 RESID 189 (R): N 114.691 114.691 117.551 -2.860 RESID 189 (R): HA 4.453 4.453 4.586 -0.133 RESID 189 (R): C 172.118 172.118 173.782 -1.664 RESID 189 (R): CA 55.276 55.276 54.409 0.867 RESID 189 (R): CB 32.400 32.400 33.447 -1.047 RESID 189 (R): H 7.221 7.221 7.515 -0.294 RESID 190 (A): N 123.740 123.740 124.987 -1.247 RESID 190 (A): HA 5.090 5.090 5.164 -0.074 RESID 190 (A): C 174.812 174.812 175.669 -0.857 RESID 190 (A): CA 50.800 50.800 49.902 0.898 RESID 190 (A): CB 23.453 23.453 22.200 1.253 RESID 190 (A): H 8.126 8.126 8.449 -0.323 RESID 191 (D): N 117.983 117.983 118.725 -0.742 RESID 191 (D): HA 4.951 4.951 4.944 0.007 RESID 191 (D): C 174.117 174.117 174.617 -0.500 RESID 191 (D): CA 53.379 53.379 54.200 -0.821 RESID 191 (D): CB 45.467 45.467 43.806 1.661 RESID 191 (D): H 8.810 8.810 8.608 0.202 RESID 192 (I): N 119.482 119.482 121.302 -1.820 RESID 192 (I): HA 4.363 4.363 4.314 0.049 RESID 192 (I): C 176.289 176.289 175.150 1.139 RESID 192 (I): CA 57.758 57.758 61.209 -3.451 RESID 192 (I): CB 37.752 37.752 40.149 -2.397 RESID 192 (I): H 8.420 8.420 8.227 0.193 RESID 193 (I): N 128.031 128.031 122.187 5.844 RESID 193 (I): HA 4.103 4.103 4.305 -0.202 RESID 193 (I): CA 61.236 61.236 61.516 -0.280 RESID 193 (I): CB 37.317 37.317 37.572 -0.255 RESID 193 (I): H 8.395 8.395 7.853 0.542 RESID 194 (T): N 117.495 117.495 119.704 -2.209 RESID 194 (T): HA 5.051 5.051 4.656 0.395 RESID 194 (T): CA 59.175 59.175 61.114 -1.939 RESID 194 (T): CB 71.949 71.949 70.407 1.542 RESID 194 (T): H 8.088 8.088 8.366 -0.278 RESID 196 (R): HA 3.921 3.921 4.348 -0.427 RESID 196 (R): CA 56.997 56.997 56.046 0.951 RESID 196 (R): CB 30.689 30.689 30.121 0.568 RESID 197 (G): N 103.986 103.986 106.847 -2.861 RESID 197 (G): CA 45.040 45.040 44.668 0.372 RESID 197 (G): H 8.647 8.647 8.430 0.217 RESID 198 (H): N 118.778 118.778 117.139 1.639 RESID 198 (H): HA 4.805 4.805 4.795 0.010 RESID 198 (H): CA 54.562 54.562 54.998 -0.436 RESID 198 (H): CB 30.115 30.115 32.326 -2.211 RESID 198 (H): H 8.028 8.028 8.043 -0.015 RESID 199 (H): HA 4.110 4.110 5.074 -0.964 RESID 199 (H): CA 57.666 57.666 55.684 1.982 RESID 199 (H): CB 32.477 32.477 30.695 1.782 RESID 201 (G): C 173.435 173.435 173.845 -0.410 RESID 201 (G): CA 46.908 46.908 45.419 1.489 RESID 202 (M): N 114.795 114.795 119.281 -4.486 RESID 202 (M): HA 5.253 5.253 4.634 0.619 RESID 202 (M): C 174.086 174.086 175.426 -1.340 RESID 202 (M): CA 53.424 53.424 54.352 -0.928 RESID 202 (M): CB 37.414 37.414 35.754 1.660 RESID 202 (M): H 7.381 7.381 7.798 -0.417 RESID 203 (G): N 108.519 108.519 110.301 -1.782 RESID 203 (G): C 169.939 169.939 172.644 -2.705 RESID 203 (G): CA 45.516 45.516 43.706 1.810 RESID 203 (G): H 8.930 8.930 8.210 0.720 RESID 204 (T): N 109.307 109.307 111.918 -2.611 RESID 204 (T): HA 5.363 5.363 5.289 0.074 RESID 204 (T): C 173.412 173.412 173.315 0.097 RESID 204 (T): CA 59.086 59.086 60.708 -1.622 RESID 204 (T): CB 72.233 72.233 72.518 -0.285 RESID 204 (T): H 8.878 8.878 8.572 0.306 RESID 205 (V): N 119.920 119.920 120.652 -0.732 RESID 205 (V): HA 4.198 4.198 4.725 -0.527 RESID 205 (V): C 172.536 172.536 173.578 -1.042 RESID 205 (V): CA 61.308 61.308 61.742 -0.434 RESID 205 (V): CB 34.756 34.756 36.132 -1.376 RESID 205 (V): H 8.039 8.039 9.022 -0.983 RESID 206 (E): N 127.799 127.799 124.672 3.127 RESID 206 (E): HA 4.731 4.731 4.960 -0.229 RESID 206 (E): C 175.324 175.324 175.105 0.219 RESID 206 (E): CA 54.943 54.943 54.516 0.427 RESID 206 (E): CB 32.595 32.595 32.982 -0.387 RESID 206 (E): H 8.622 8.622 9.182 -0.560 RESID 207 (F): N 125.872 125.872 125.032 0.840 RESID 207 (F): HA 5.411 5.411 5.196 0.215 RESID 207 (F): C 175.340 175.340 176.929 -1.589 RESID 207 (F): CA 57.473 57.473 56.295 1.178 RESID 207 (F): CB 41.255 41.255 41.665 -0.410 RESID 207 (F): H 9.010 9.010 8.889 0.121 RESID 208 (T): N 109.186 109.186 113.044 -3.858 RESID 208 (T): HA 4.275 4.275 4.244 0.031 RESID 208 (T): C 174.237 174.237 174.691 -0.454 RESID 208 (T): CA 63.173 63.173 63.294 -0.120 RESID 208 (T): CB 70.987 70.987 69.254 1.732 RESID 208 (T): H 9.736 9.736 8.662 1.074 RESID 209 (N): N 114.673 114.673 117.561 -2.888 RESID 209 (N): HA 4.836 4.836 4.981 -0.145 RESID 209 (N): C 174.245 174.245 174.002 0.243 RESID 209 (N): CA 52.944 52.944 51.882 1.062 RESID 209 (N): CB 41.333 41.333 41.189 0.144 RESID 209 (N): H 7.654 7.654 7.838 -0.184 RESID 210 (S): N 113.247 113.247 113.823 -0.576 RESID 210 (S): HA 4.286 4.286 4.860 -0.574 RESID 210 (S): C 176.809 176.809 176.044 0.765 RESID 210 (S): CA 60.490 60.490 58.773 1.717 RESID 210 (S): CB 63.283 63.283 64.198 -0.916 RESID 210 (S): H 8.607 8.607 8.398 0.209 RESID 211 (D): N 127.074 127.074 125.550 1.524 RESID 211 (D): HA 4.487 4.487 4.471 0.016 RESID 211 (D): C 178.971 178.971 177.848 1.123 RESID 211 (D): CA 57.524 57.524 57.104 0.420 RESID 211 (D): CB 40.017 40.017 40.922 -0.906 RESID 211 (D): H 8.430 8.430 8.746 -0.316 RESID 212 (D): N 121.159 121.159 118.253 2.906 RESID 212 (D): HA 4.016 4.016 4.485 -0.469 RESID 212 (D): C 176.930 176.930 178.044 -1.114 RESID 212 (D): CA 57.047 57.047 56.683 0.364 RESID 212 (D): CB 39.207 39.207 41.156 -1.949 RESID 212 (D): H 8.048 8.048 8.129 -0.081 RESID 213 (V): N 118.979 118.979 116.017 2.962 RESID 213 (V): HA 3.256 3.256 3.228 0.028 RESID 213 (V): C 176.598 176.598 176.994 -0.396 RESID 213 (V): CA 66.634 66.634 65.413 1.221 RESID 213 (V): CB 31.517 31.517 31.226 0.291 RESID 213 (V): H 6.408 6.408 7.547 -1.139 RESID 214 (D): N 117.618 117.618 120.237 -2.619 RESID 214 (D): HA 4.322 4.322 4.171 0.151 RESID 214 (D): C 179.051 179.051 177.771 1.280 RESID 214 (D): CA 57.621 57.621 57.910 -0.289 RESID 214 (D): CB 41.161 41.161 40.910 0.251 RESID 214 (D): H 7.252 7.252 7.858 -0.606 RESID 215 (R): N 118.058 118.058 118.166 -0.108 RESID 215 (R): HA 3.874 3.874 4.118 -0.244 RESID 215 (R): C 178.080 178.080 177.755 0.325 RESID 215 (R): CA 59.778 59.778 57.485 2.293 RESID 215 (R): CB 30.535 30.535 28.949 1.586 RESID 215 (R): H 8.050 8.050 7.502 0.548 RESID 216 (A): N 121.746 121.746 122.652 -0.906 RESID 216 (A): HA 4.028 4.028 3.971 0.057 RESID 216 (A): C 179.582 179.582 179.321 0.261 RESID 216 (A): CA 55.679 55.679 54.837 0.841 RESID 216 (A): CB 19.163 19.163 19.096 0.067 RESID 216 (A): H 8.374 8.374 7.695 0.679 RESID 217 (I): N 118.266 118.266 119.439 -1.173 RESID 217 (I): HA 3.489 3.489 3.889 -0.400 RESID 217 (I): C 178.360 178.360 177.866 0.494 RESID 217 (I): CA 65.847 65.847 65.180 0.667 RESID 217 (I): CB 39.227 39.227 37.840 1.387 RESID 217 (I): H 8.091 8.091 7.515 0.576 RESID 218 (R): N 117.035 117.035 118.696 -1.661 RESID 218 (R): HA 4.056 4.056 3.999 0.057 RESID 218 (R): C 178.981 178.981 177.453 1.528 RESID 218 (R): CA 59.290 59.290 58.438 0.852 RESID 218 (R): CB 30.460 30.460 30.186 0.274 RESID 218 (R): H 8.051 8.051 8.159 -0.108 RESID 219 (Q): N 114.358 114.358 114.648 -0.290 RESID 219 (Q): HA 4.101 4.101 4.304 -0.203 RESID 219 (Q): C 178.066 178.066 175.348 2.718 RESID 219 (Q): CA 57.782 57.782 55.912 1.870 RESID 219 (Q): CB 29.583 29.583 30.863 -1.280 RESID 219 (Q): H 8.363 8.363 7.726 0.637 RESID 220 (Y): N 113.777 113.777 116.204 -2.427 RESID 220 (Y): HA 5.085 5.085 4.735 0.350 RESID 220 (Y): C 176.227 176.227 175.140 1.087 RESID 220 (Y): CA 57.580 57.580 57.309 0.271 RESID 220 (Y): CB 39.516 39.516 40.453 -0.937 RESID 220 (Y): H 8.256 8.256 7.820 0.436 RESID 221 (D): N 119.689 119.689 120.947 -1.258 RESID 221 (D): HA 4.682 4.682 4.400 0.282 RESID 221 (D): C 178.120 178.120 177.364 0.756 RESID 221 (D): CA 58.312 58.312 56.456 1.856 RESID 221 (D): CB 41.692 41.692 40.790 0.902 RESID 221 (D): H 8.092 8.092 7.917 0.175 RESID 222 (G): N 118.502 118.502 113.637 4.865 RESID 222 (G): C 173.383 173.383 174.243 -0.860 RESID 222 (G): CA 46.114 46.114 45.081 1.034 RESID 222 (G): H 8.719 8.719 8.512 0.207 RESID 223 (A): N 123.071 123.071 125.131 -2.060 RESID 223 (A): HA 4.477 4.477 4.390 0.087 RESID 223 (A): C 175.418 175.418 176.791 -1.373 RESID 223 (A): CA 51.387 51.387 51.936 -0.549 RESID 223 (A): CB 20.259 20.259 19.009 1.250 RESID 223 (A): H 7.985 7.985 7.854 0.131 RESID 224 (F): N 116.971 116.971 124.050 -7.079 RESID 224 (F): HA 4.992 4.992 4.344 0.648 RESID 224 (F): C 175.993 175.993 175.837 0.156 RESID 224 (F): CA 58.217 58.217 59.686 -1.469 RESID 224 (F): CB 40.100 40.100 39.398 0.702 RESID 224 (F): H 8.447 8.447 8.474 -0.027 RESID 225 (F): N 125.180 125.180 127.253 -2.073 RESID 225 (F): HA 4.493 4.493 4.611 -0.118 RESID 225 (F): C 174.544 174.544 175.049 -0.505 RESID 225 (F): CA 56.139 56.139 57.910 -1.771 RESID 225 (F): CB 40.938 40.938 40.627 0.311 RESID 225 (F): H 9.105 9.105 8.843 0.262 RESID 226 (M): N 126.209 126.209 127.432 -1.223 RESID 226 (M): HA 3.454 3.454 3.917 -0.463 RESID 226 (M): C 174.537 174.537 174.873 -0.336 RESID 226 (M): CA 57.597 57.597 57.081 0.516 RESID 226 (M): CB 29.459 29.459 31.252 -1.793 RESID 226 (M): H 9.028 9.028 9.024 0.004 RESID 227 (D): N 109.577 109.577 112.033 -2.456 RESID 227 (D): HA 4.153 4.153 4.408 -0.255 RESID 227 (D): C 174.977 174.977 176.088 -1.111 RESID 227 (D): CA 55.721 55.721 55.980 -0.259 RESID 227 (D): CB 39.977 39.977 39.711 0.266 RESID 227 (D): H 8.292 8.292 8.966 -0.674 RESID 228 (R): N 118.066 118.066 119.789 -1.723 RESID 228 (R): HA 4.593 4.593 4.614 -0.021 RESID 228 (R): C 173.905 173.905 175.195 -1.290 RESID 228 (R): CA 54.376 54.376 54.361 0.015 RESID 228 (R): CB 33.387 33.387 32.660 0.727 RESID 228 (R): H 7.610 7.610 7.660 -0.050 RESID 229 (K): N 122.075 122.075 123.006 -0.931 RESID 229 (K): HA 4.249 4.249 4.068 0.181 RESID 229 (K): C 177.043 177.043 176.653 0.390 RESID 229 (K): CA 55.677 55.677 55.415 0.262 RESID 229 (K): CB 32.146 32.146 30.628 1.518 RESID 229 (K): H 8.348 8.348 8.263 0.085 RESID 230 (I): N 123.183 123.183 120.116 3.067 RESID 230 (I): HA 4.786 4.786 3.856 0.930 RESID 230 (I): CA 61.410 61.410 62.441 -1.030 RESID 230 (I): CB 40.539 40.539 38.256 2.283 RESID 230 (I): H 8.741 8.741 8.325 0.416 RESID 231 (F): N 118.603 118.603 126.014 -7.411 RESID 231 (F): HA 5.678 5.678 5.751 -0.073 RESID 231 (F): CA 54.470 54.470 55.826 -1.356 RESID 231 (F): CB 42.065 42.065 42.887 -0.822 RESID 231 (F): H 7.569 7.569 8.274 -0.705 RESID 232 (V): N 123.454 123.454 125.120 -1.666 RESID 232 (V): HA 5.054 5.054 4.300 0.754 RESID 232 (V): C 174.146 174.146 173.269 0.877 RESID 232 (V): CA 61.131 61.131 60.300 0.831 RESID 232 (V): CB 35.551 35.551 35.453 0.098 RESID 232 (V): H 9.221 9.221 8.850 0.371 RESID 233 (R): N 122.519 122.519 126.410 -3.891 RESID 233 (R): HA 4.889 4.889 4.469 0.420 RESID 233 (R): C 174.750 174.750 175.477 -0.727 RESID 233 (R): CA 53.555 53.555 54.967 -1.412 RESID 233 (R): CB 34.467 34.467 31.149 3.318 RESID 233 (R): H 9.087 9.087 8.055 1.032 RESID 234 (Q): N 120.888 120.888 120.520 0.368 RESID 234 (Q): HA 4.275 4.275 4.218 0.057 RESID 234 (Q): C 175.617 175.617 175.317 0.300 RESID 234 (Q): CA 57.371 57.371 56.680 0.691 RESID 234 (Q): CB 29.362 29.362 29.276 0.086 RESID 234 (Q): H 8.928 8.928 8.369 0.559 RESID 235 (D): N 124.925 124.925 120.975 3.950 RESID 235 (D): HA 4.835 4.835 4.901 -0.066 RESID 235 (D): CA 53.813 53.813 53.630 0.182 RESID 235 (D): CB 41.617 41.617 44.000 -2.383 RESID 235 (D): H 8.277 8.277 8.632 -0.355 N HA C CA CB H RESID 144 (A): 1.364 -0.243 1.689 0.565 -1.116 0.156 RESID 145 (R): 1.309 0.184 1.337 -1.879 2.279 -0.719 RESID 146 (E): 2.160 -0.338 1.764 1.201 -1.164 0.371 RESID 147 (L): 4.582 -0.573 2.045 0.986 -1.955 0.107 RESID 148 (D): 1.710 -0.489 2.060 1.061 -2.467 -0.650 RESID 149 (S): 1.767 0.045 0.977 -0.636 0.002 -0.650 RESID 150 (T): 1.313 0.568 1.548 -1.101 1.624 0.281 RESID 151 (Y): 2.388 -0.704 0.592 1.133 -2.377 -0.452 RESID 152 (E): 1.139 -0.596 0.991 0.773 -2.652 -0.973 RESID 153 (E): 1.762 -0.689 1.088 1.194 -1.639 -0.060 RESID 154 (K): 2.200 -0.565 1.241 1.078 -1.248 -0.036 RESID 155 (V): 0.212 -0.244 1.281 -0.286 -0.516 -0.224 RESID 156 (N): -2.451 -0.225 1.154 -0.069 -1.432 -0.106 RESID 157 (R): -0.195 -0.192 0.610 -0.671 -0.225 -0.515 RESID 158 (N): -0.470 0.065 ----- -0.303 -1.957 0.650 RESID 159 (Y): -4.796 ----- ----- -0.996 ----- -1.469 RESID 162 (S): ----- 0.488 1.313 -0.060 -0.814 ----- RESID 163 (I): -1.746 0.299 0.548 -0.844 -1.186 0.180 RESID 164 (F): 0.542 -0.478 -0.015 0.870 -1.025 1.134 RESID 165 (V): 4.619 0.482 ----- -1.306 -0.120 0.776 RESID 167 (N): ----- -0.249 -0.888 0.266 0.281 ----- RESID 168 (L): -0.723 -0.038 ----- -1.942 1.272 0.411 RESID 169 (T): ----- 0.019 ----- -1.188 0.435 ----- RESID 170 (Y): -4.147 ----- ----- -2.212 ----- -0.124 RESID 171 (D): -3.222 -0.041 -0.232 -1.323 0.129 -1.028 RESID 172 (S): -0.513 -0.075 1.677 -1.149 0.786 -0.576 RESID 173 (T): 0.480 0.341 ----- 0.683 0.531 1.167 RESID 174 (P): ----- -0.305 0.031 0.255 -0.506 ----- RESID 175 (E): 0.139 -0.066 0.680 0.856 -0.942 -0.075 RESID 176 (D): 1.126 -0.021 1.015 1.022 0.660 0.147 RESID 177 (L): -1.266 -0.208 -0.041 0.434 0.438 -0.243 RESID 178 (T): -0.416 -0.391 0.262 0.174 -0.206 0.526 RESID 179 (E): 2.953 -0.047 1.089 1.020 -0.165 0.198 RESID 180 (F): -0.554 0.070 1.656 0.400 0.614 0.314 RESID 181 (F): -5.050 -0.036 -0.917 1.300 -1.059 -0.146 RESID 182 (S): 3.576 1.128 -1.077 1.573 0.665 -0.191 RESID 183 (Q): -2.968 -0.128 0.197 -0.075 1.144 -0.357 RESID 184 (I): -1.608 -0.038 -2.058 -2.432 -1.198 -0.005 RESID 185 (G): -1.734 ----- -2.111 -1.021 ----- -0.750 RESID 186 (K): -3.279 -0.287 2.038 1.711 -2.929 0.217 RESID 187 (V): 0.807 0.308 0.438 -1.261 1.649 0.317 RESID 188 (V): 1.485 -0.385 0.198 -0.058 0.286 0.265 RESID 189 (R): -2.860 -0.133 -1.664 0.867 -1.047 -0.294 RESID 190 (A): -1.247 -0.074 -0.857 0.898 1.253 -0.323 RESID 191 (D): -0.742 0.007 -0.500 -0.821 1.661 0.202 RESID 192 (I): -1.820 0.049 1.139 -3.451 -2.397 0.193 RESID 193 (I): 5.844 -0.202 ----- -0.280 -0.255 0.542 RESID 194 (T): -2.209 0.395 ----- -1.939 1.542 -0.278 RESID 196 (R): ----- -0.427 ----- 0.951 0.568 ----- RESID 197 (G): -2.861 ----- ----- 0.372 ----- 0.217 RESID 198 (H): 1.639 0.010 ----- -0.436 -2.211 -0.015 RESID 199 (H): ----- -0.964 ----- 1.982 1.782 ----- RESID 201 (G): ----- ----- -0.410 1.489 ----- ----- RESID 202 (M): -4.486 0.619 -1.340 -0.928 1.660 -0.417 RESID 203 (G): -1.782 ----- -2.705 1.810 ----- 0.720 RESID 204 (T): -2.611 0.074 0.097 -1.622 -0.285 0.306 RESID 205 (V): -0.732 -0.527 -1.042 -0.434 -1.376 -0.983 RESID 206 (E): 3.127 -0.229 0.219 0.427 -0.387 -0.560 RESID 207 (F): 0.840 0.215 -1.589 1.178 -0.410 0.121 RESID 208 (T): -3.858 0.031 -0.454 -0.120 1.732 1.074 RESID 209 (N): -2.888 -0.145 0.243 1.062 0.144 -0.184 RESID 210 (S): -0.576 -0.574 0.765 1.717 -0.916 0.209 RESID 211 (D): 1.524 0.016 1.123 0.420 -0.906 -0.316 RESID 212 (D): 2.906 -0.469 -1.114 0.364 -1.949 -0.081 RESID 213 (V): 2.962 0.028 -0.396 1.221 0.291 -1.139 RESID 214 (D): -2.619 0.151 1.280 -0.289 0.251 -0.606 RESID 215 (R): -0.108 -0.244 0.325 2.293 1.586 0.548 RESID 216 (A): -0.906 0.057 0.261 0.841 0.067 0.679 RESID 217 (I): -1.173 -0.400 0.494 0.667 1.387 0.576 RESID 218 (R): -1.661 0.057 1.528 0.852 0.274 -0.108 RESID 219 (Q): -0.290 -0.203 2.718 1.870 -1.280 0.637 RESID 220 (Y): -2.427 0.350 1.087 0.271 -0.937 0.436 RESID 221 (D): -1.258 0.282 0.756 1.856 0.902 0.175 RESID 222 (G): 4.865 ----- -0.860 1.034 ----- 0.207 RESID 223 (A): -2.060 0.087 -1.373 -0.549 1.250 0.131 RESID 224 (F): -7.079 0.648 0.156 -1.469 0.702 -0.027 RESID 225 (F): -2.073 -0.118 -0.505 -1.771 0.311 0.262 RESID 226 (M): -1.223 -0.463 -0.336 0.516 -1.793 0.004 RESID 227 (D): -2.456 -0.255 -1.111 -0.259 0.266 -0.674 RESID 228 (R): -1.723 -0.021 -1.290 0.015 0.727 -0.050 RESID 229 (K): -0.931 0.181 0.390 0.262 1.518 0.085 RESID 230 (I): 3.067 0.930 ----- -1.030 2.283 0.416 RESID 231 (F): -7.411 -0.073 ----- -1.356 -0.822 -0.705 RESID 232 (V): -1.666 0.754 0.877 0.831 0.098 0.371 RESID 233 (R): -3.891 0.420 -0.727 -1.412 3.318 1.032 RESID 234 (Q): 0.368 0.057 0.300 0.691 0.086 0.559 RESID 235 (D): 3.950 -0.066 ----- 0.182 -2.383 -0.355 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 80 Average Difference: 0.450 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 90 Average Difference: 0.042 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 72 Average Difference: -0.260 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 88 Average Difference: -0.074 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 81 Average Difference: 0.129 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 80 Average Difference: -0.006 +/- 0.533 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 143 (S): HA 4.501 4.501 5.361 -0.860 RESID 143 (S): C 174.327 174.327 173.877 0.450 RESID 143 (S): CA 58.230 58.230 58.053 0.177 RESID 143 (S): CB 64.076 64.076 64.952 -0.876 RESID 144 (A): N 126.127 126.127 124.294 1.833 RESID 144 (A): HA 4.328 4.328 5.262 -0.934 RESID 144 (A): C 177.793 177.793 175.716 2.077 RESID 144 (A): CA 52.733 52.733 51.133 1.600 RESID 144 (A): CB 19.039 19.039 20.786 -1.747 RESID 144 (A): H 8.521 8.521 9.185 -0.664 RESID 145 (R): N 120.010 120.010 120.429 -0.419 RESID 145 (R): HA 4.279 4.279 5.052 -0.773 RESID 145 (R): C 176.435 176.435 174.384 2.051 RESID 145 (R): CA 56.209 56.209 55.499 0.710 RESID 145 (R): CB 30.643 30.643 32.297 -1.654 RESID 145 (R): H 8.298 8.298 9.047 -0.749 RESID 146 (E): N 121.796 121.796 122.606 -0.810 RESID 146 (E): HA 4.240 4.240 4.944 -0.704 RESID 146 (E): C 176.617 176.617 174.917 1.700 RESID 146 (E): CA 56.707 56.707 55.210 1.497 RESID 146 (E): CB 30.008 30.008 32.627 -2.619 RESID 146 (E): H 8.399 8.399 8.970 -0.571 RESID 147 (L): N 122.268 122.268 119.901 2.367 RESID 147 (L): HA 4.316 4.316 5.045 -0.729 RESID 147 (L): C 177.156 177.156 174.476 2.680 RESID 147 (L): CA 55.213 55.213 53.969 1.244 RESID 147 (L): CB 42.229 42.229 44.908 -2.679 RESID 147 (L): H 8.219 8.219 8.986 -0.767 RESID 148 (D): N 120.880 120.880 120.822 0.058 RESID 148 (D): HA 4.631 4.631 5.226 -0.595 RESID 148 (D): C 176.572 176.572 174.121 2.451 RESID 148 (D): CA 54.369 54.369 53.638 0.731 RESID 148 (D): CB 41.162 41.162 43.366 -2.204 RESID 148 (D): H 8.262 8.262 9.182 -0.920 RESID 149 (S): N 116.535 116.535 115.610 0.925 RESID 149 (S): HA 4.478 4.478 4.807 -0.329 RESID 149 (S): C 174.960 174.960 172.973 1.987 RESID 149 (S): CA 58.794 58.794 57.765 1.029 RESID 149 (S): CB 63.605 63.605 66.530 -2.925 RESID 149 (S): H 8.301 8.301 8.688 -0.387 RESID 150 (T): N 115.401 115.401 114.166 1.235 RESID 150 (T): HA 4.288 4.288 4.287 0.001 RESID 150 (T): C 174.560 174.560 172.407 2.153 RESID 150 (T): CA 62.479 62.479 62.172 0.307 RESID 150 (T): CB 69.582 69.582 68.858 0.724 RESID 150 (T): H 8.226 8.226 8.181 0.045 RESID 151 (Y): N 122.283 122.283 122.155 0.128 RESID 151 (Y): HA 4.495 4.495 4.819 -0.324 RESID 151 (Y): C 175.600 175.600 174.749 0.851 RESID 151 (Y): CA 58.422 58.422 56.981 1.441 RESID 151 (Y): CB 38.691 38.691 39.348 -0.657 RESID 151 (Y): H 8.087 8.087 7.852 0.235 RESID 152 (E): N 122.693 122.693 122.712 -0.019 RESID 152 (E): HA 4.195 4.195 4.571 -0.376 RESID 152 (E): C 175.991 175.991 174.494 1.497 RESID 152 (E): CA 56.443 56.443 55.839 0.604 RESID 152 (E): CB 30.559 30.559 31.451 -0.892 RESID 152 (E): H 8.140 8.140 8.764 -0.624 RESID 153 (E): N 122.225 122.225 121.705 0.520 RESID 153 (E): HA 4.184 4.184 4.595 -0.411 RESID 153 (E): C 176.501 176.501 174.817 1.684 RESID 153 (E): CA 56.672 56.672 55.371 1.301 RESID 153 (E): CB 30.187 30.187 32.047 -1.860 RESID 153 (E): H 8.280 8.280 8.828 -0.548 RESID 154 (K): N 122.537 122.537 119.595 2.942 RESID 154 (K): HA 4.298 4.298 4.560 -0.262 RESID 154 (K): C 176.541 176.541 175.068 1.473 RESID 154 (K): CA 56.317 56.317 56.143 0.174 RESID 154 (K): CB 32.681 32.681 33.357 -0.676 RESID 154 (K): H 8.311 8.311 8.305 0.006 RESID 155 (V): N 120.637 120.637 115.287 5.350 RESID 155 (V): HA 4.062 4.062 4.424 -0.362 RESID 155 (V): C 175.756 175.756 174.117 1.639 RESID 155 (V): CA 62.132 62.132 61.572 0.560 RESID 155 (V): CB 32.845 32.845 35.005 -2.160 RESID 155 (V): H 8.032 8.032 7.512 0.520 RESID 156 (N): N 122.651 122.651 120.689 1.962 RESID 156 (N): HA 4.679 4.679 4.940 -0.261 RESID 156 (N): C 174.685 174.685 174.189 0.496 RESID 156 (N): CA 53.049 53.049 53.110 -0.061 RESID 156 (N): CB 38.609 38.609 40.626 -2.017 RESID 156 (N): H 8.477 8.477 9.162 -0.685 RESID 157 (R): N 121.783 121.783 120.648 1.135 RESID 157 (R): HA 4.212 4.212 4.451 -0.239 RESID 157 (R): C 174.940 174.940 174.216 0.724 RESID 157 (R): CA 55.596 55.596 56.292 -0.696 RESID 157 (R): CB 31.312 31.312 30.896 0.416 RESID 157 (R): H 8.023 8.023 7.799 0.224 RESID 158 (N): N 120.594 120.594 123.401 -2.807 RESID 158 (N): HA 4.675 4.675 5.058 -0.383 RESID 158 (N): CA 52.438 52.438 53.099 -0.661 RESID 158 (N): CB 38.000 38.000 39.408 -1.408 RESID 158 (N): H 8.405 8.405 8.574 -0.169 RESID 159 (Y): N 113.919 113.919 118.602 -4.683 RESID 159 (Y): CA 57.472 57.472 58.160 -0.688 RESID 159 (Y): H 7.781 7.781 7.614 0.167 RESID 162 (S): HA 5.914 5.914 5.031 0.883 RESID 162 (S): C 173.659 173.659 172.705 0.954 RESID 162 (S): CA 57.360 57.360 57.920 -0.560 RESID 162 (S): CB 65.974 65.974 65.693 0.281 RESID 163 (I): N 113.537 113.537 118.132 -4.595 RESID 163 (I): HA 5.049 5.049 4.683 0.366 RESID 163 (I): C 173.998 173.998 173.329 0.669 RESID 163 (I): CA 59.035 59.035 59.430 -0.395 RESID 163 (I): CB 40.642 40.642 41.815 -1.173 RESID 163 (I): H 8.975 8.975 8.285 0.690 RESID 164 (F): N 123.425 123.425 123.663 -0.238 RESID 164 (F): HA 4.933 4.933 5.236 -0.303 RESID 164 (F): C 173.607 173.607 173.611 -0.004 RESID 164 (F): CA 56.523 56.523 55.991 0.532 RESID 164 (F): CB 42.209 42.209 42.311 -0.102 RESID 164 (F): H 9.243 9.243 7.941 1.302 RESID 165 (V): N 125.968 125.968 127.114 -1.146 RESID 165 (V): HA 5.045 5.045 4.590 0.455 RESID 165 (V): CA 59.252 59.252 61.098 -1.846 RESID 165 (V): CB 34.104 34.104 32.502 1.602 RESID 165 (V): H 8.579 8.579 8.476 0.103 RESID 167 (N): HA 4.417 4.417 4.534 -0.117 RESID 167 (N): C 175.016 175.016 176.614 -1.598 RESID 167 (N): CA 53.515 53.515 54.867 -1.352 RESID 167 (N): CB 37.868 37.868 38.366 -0.498 RESID 168 (L): N 113.899 113.899 115.333 -1.434 RESID 168 (L): HA 4.268 4.268 3.964 0.304 RESID 168 (L): CA 52.958 52.958 56.667 -3.709 RESID 168 (L): CB 43.094 43.094 40.979 2.115 RESID 168 (L): H 7.656 7.656 7.836 -0.180 RESID 169 (T): HA 3.961 3.961 4.716 -0.755 RESID 169 (T): CA 60.918 60.918 61.517 -0.599 RESID 169 (T): CB 69.187 69.187 71.576 -2.389 RESID 170 (Y): N 120.291 120.291 126.176 -5.885 RESID 170 (Y): CA 57.571 57.571 59.977 -2.406 RESID 170 (Y): H 8.350 8.350 8.796 -0.446 RESID 171 (D): N 114.303 114.303 117.284 -2.981 RESID 171 (D): HA 4.665 4.665 4.617 0.048 RESID 171 (D): C 176.165 176.165 176.244 -0.079 RESID 171 (D): CA 53.828 53.828 54.945 -1.117 RESID 171 (D): CB 40.825 40.825 40.936 -0.111 RESID 171 (D): H 7.581 7.581 8.378 -0.797 RESID 172 (S): N 116.157 116.157 115.003 1.154 RESID 172 (S): HA 4.380 4.380 4.888 -0.508 RESID 172 (S): C 175.420 175.420 173.882 1.538 RESID 172 (S): CA 58.924 58.924 57.266 1.658 RESID 172 (S): CB 64.675 64.675 65.667 -0.992 RESID 172 (S): H 7.221 7.221 7.787 -0.566 RESID 173 (T): N 113.964 113.964 108.832 5.132 RESID 173 (T): HA 5.038 5.038 4.829 0.209 RESID 173 (T): CA 59.237 59.237 59.172 0.065 RESID 173 (T): CB 70.154 70.154 69.825 0.329 RESID 173 (T): H 9.254 9.254 8.637 0.617 RESID 174 (P): HA 3.965 3.965 4.218 -0.253 RESID 174 (P): C 178.990 178.990 178.500 0.490 RESID 174 (P): CA 65.827 65.827 65.410 0.417 RESID 174 (P): CB 31.547 31.547 31.930 -0.383 RESID 175 (E): N 119.405 119.405 119.308 0.097 RESID 175 (E): HA 4.016 4.016 4.066 -0.050 RESID 175 (E): C 178.932 178.932 178.232 0.700 RESID 175 (E): CA 60.933 60.933 59.817 1.116 RESID 175 (E): CB 28.356 28.356 29.501 -1.145 RESID 175 (E): H 8.692 8.692 8.712 -0.020 RESID 176 (D): N 120.845 120.845 120.199 0.646 RESID 176 (D): HA 4.492 4.492 4.441 0.051 RESID 176 (D): C 179.823 179.823 179.028 0.795 RESID 176 (D): CA 57.793 57.793 57.623 0.170 RESID 176 (D): CB 41.541 41.541 40.778 0.763 RESID 176 (D): H 7.939 7.939 7.764 0.175 RESID 177 (L): N 118.240 118.240 119.483 -1.243 RESID 177 (L): HA 4.059 4.059 4.196 -0.137 RESID 177 (L): C 178.793 178.793 179.277 -0.484 RESID 177 (L): CA 57.995 57.995 57.980 0.015 RESID 177 (L): CB 42.415 42.415 41.785 0.630 RESID 177 (L): H 7.603 7.603 8.284 -0.681 RESID 178 (T): N 116.861 116.861 116.882 -0.021 RESID 178 (T): HA 3.686 3.686 4.064 -0.378 RESID 178 (T): C 176.966 176.966 176.773 0.193 RESID 178 (T): CA 67.701 67.701 67.444 0.257 RESID 178 (T): CB 68.226 68.226 68.377 -0.151 RESID 178 (T): H 8.617 8.617 8.074 0.543 RESID 179 (E): N 123.029 123.029 121.279 1.750 RESID 179 (E): HA 4.015 4.015 4.068 -0.053 RESID 179 (E): C 178.447 178.447 178.434 0.013 RESID 179 (E): CA 59.742 59.742 59.132 0.610 RESID 179 (E): CB 29.412 29.412 29.620 -0.208 RESID 179 (E): H 8.356 8.356 8.085 0.271 RESID 180 (F): N 118.665 118.665 120.075 -1.410 RESID 180 (F): HA 4.255 4.255 4.068 0.187 RESID 180 (F): C 178.367 178.367 176.243 2.124 RESID 180 (F): CA 61.118 61.118 60.814 0.304 RESID 180 (F): CB 40.514 40.514 39.441 1.073 RESID 180 (F): H 7.705 7.705 7.783 -0.078 RESID 181 (F): N 113.185 113.185 116.198 -3.013 RESID 181 (F): HA 4.092 4.092 4.125 -0.033 RESID 181 (F): C 177.234 177.234 178.313 -1.079 RESID 181 (F): CA 62.747 62.747 61.503 1.244 RESID 181 (F): CB 38.034 38.034 39.288 -1.254 RESID 181 (F): H 8.564 8.564 8.607 -0.043 RESID 182 (S): N 117.147 117.147 113.222 3.925 RESID 182 (S): HA 5.255 5.255 4.075 1.180 RESID 182 (S): C 174.694 174.694 176.250 -1.556 RESID 182 (S): CA 61.462 61.462 60.221 1.241 RESID 182 (S): CB 63.172 63.172 62.370 0.802 RESID 182 (S): H 8.077 8.077 8.437 -0.360 RESID 183 (Q): N 117.568 117.568 120.488 -2.920 RESID 183 (Q): HA 4.062 4.062 4.195 -0.133 RESID 183 (Q): C 177.453 177.453 177.170 0.283 RESID 183 (Q): CA 58.019 58.019 57.994 0.025 RESID 183 (Q): CB 29.984 29.984 28.795 1.189 RESID 183 (Q): H 7.163 7.163 7.548 -0.385 RESID 184 (I): N 117.195 117.195 118.208 -1.013 RESID 184 (I): HA 4.021 4.021 4.058 -0.037 RESID 184 (I): C 175.303 175.303 177.054 -1.751 RESID 184 (I): CA 60.093 60.093 62.740 -2.647 RESID 184 (I): CB 37.043 37.043 38.415 -1.372 RESID 184 (I): H 7.761 7.761 8.036 -0.275 RESID 185 (G): N 105.572 105.572 107.148 -1.576 RESID 185 (G): C 170.411 170.411 172.466 -2.055 RESID 185 (G): CA 44.473 44.473 45.373 -0.901 RESID 185 (G): H 7.329 7.329 7.803 -0.474 RESID 186 (K): N 117.731 117.731 120.902 -3.171 RESID 186 (K): HA 4.191 4.191 4.376 -0.185 RESID 186 (K): C 176.635 176.635 174.606 2.029 RESID 186 (K): CA 57.459 57.459 55.694 1.765 RESID 186 (K): CB 32.474 32.474 35.399 -2.925 RESID 186 (K): H 8.296 8.296 7.923 0.373 RESID 187 (V): N 127.649 127.649 126.861 0.788 RESID 187 (V): HA 4.080 4.080 3.999 0.081 RESID 187 (V): C 176.724 176.724 176.571 0.153 RESID 187 (V): CA 61.686 61.686 62.992 -1.306 RESID 187 (V): CB 33.542 33.542 32.088 1.454 RESID 187 (V): H 8.725 8.725 8.393 0.332 RESID 188 (V): N 128.482 128.482 124.842 3.640 RESID 188 (V): HA 3.724 3.724 4.347 -0.623 RESID 188 (V): C 176.170 176.170 175.667 0.503 RESID 188 (V): CA 64.359 64.359 62.582 1.777 RESID 188 (V): CB 32.817 32.817 32.938 -0.121 RESID 188 (V): H 9.224 9.224 8.963 0.261 RESID 189 (R): N 114.691 114.691 119.133 -4.442 RESID 189 (R): HA 4.453 4.453 4.549 -0.096 RESID 189 (R): C 172.118 172.118 173.978 -1.860 RESID 189 (R): CA 55.276 55.276 55.977 -0.701 RESID 189 (R): CB 32.400 32.400 34.553 -2.154 RESID 189 (R): H 7.221 7.221 7.525 -0.304 RESID 190 (A): N 123.740 123.740 126.495 -2.755 RESID 190 (A): HA 5.090 5.090 5.210 -0.120 RESID 190 (A): C 174.812 174.812 175.627 -0.815 RESID 190 (A): CA 50.800 50.800 50.719 0.080 RESID 190 (A): CB 23.453 23.453 22.025 1.428 RESID 190 (A): H 8.126 8.126 8.517 -0.391 RESID 191 (D): N 117.983 117.983 121.374 -3.391 RESID 191 (D): HA 4.951 4.951 4.854 0.097 RESID 191 (D): C 174.117 174.117 174.118 -0.001 RESID 191 (D): CA 53.379 53.379 54.101 -0.722 RESID 191 (D): CB 45.467 45.467 44.345 1.122 RESID 191 (D): H 8.810 8.810 8.731 0.079 RESID 192 (I): N 119.482 119.482 123.098 -3.616 RESID 192 (I): HA 4.363 4.363 4.641 -0.278 RESID 192 (I): C 176.289 176.289 174.788 1.501 RESID 192 (I): CA 57.758 57.758 60.301 -2.543 RESID 192 (I): CB 37.752 37.752 40.766 -3.014 RESID 192 (I): H 8.420 8.420 8.600 -0.180 RESID 193 (I): N 128.031 128.031 130.078 -2.047 RESID 193 (I): HA 4.103 4.103 4.287 -0.184 RESID 193 (I): CA 61.236 61.236 62.145 -0.909 RESID 193 (I): CB 37.317 37.317 38.418 -1.101 RESID 193 (I): H 8.395 8.395 8.537 -0.142 RESID 194 (T): N 117.495 117.495 117.669 -0.174 RESID 194 (T): HA 5.051 5.051 4.913 0.138 RESID 194 (T): CA 59.175 59.175 60.556 -1.381 RESID 194 (T): CB 71.949 71.949 71.240 0.709 RESID 194 (T): H 8.088 8.088 8.240 -0.152 RESID 196 (R): HA 3.921 3.921 4.558 -0.637 RESID 196 (R): CA 56.997 56.997 57.505 -0.508 RESID 196 (R): CB 30.689 30.689 30.406 0.283 RESID 197 (G): N 103.986 103.986 107.299 -3.313 RESID 197 (G): CA 45.040 45.040 44.766 0.274 RESID 197 (G): H 8.647 8.647 7.757 0.890 RESID 198 (H): N 118.778 118.778 119.122 -0.344 RESID 198 (H): HA 4.805 4.805 4.641 0.164 RESID 198 (H): CA 54.562 54.562 56.056 -1.494 RESID 198 (H): CB 30.115 30.115 29.694 0.421 RESID 198 (H): H 8.028 8.028 8.209 -0.181 RESID 199 (H): HA 4.110 4.110 4.904 -0.794 RESID 199 (H): CA 57.666 57.666 55.750 1.916 RESID 199 (H): CB 32.477 32.477 30.207 2.270 RESID 201 (G): C 173.435 173.435 173.127 0.308 RESID 201 (G): CA 46.908 46.908 45.254 1.654 RESID 202 (M): N 114.795 114.795 117.720 -2.925 RESID 202 (M): HA 5.253 5.253 5.125 0.128 RESID 202 (M): C 174.086 174.086 174.430 -0.344 RESID 202 (M): CA 53.424 53.424 54.444 -1.020 RESID 202 (M): CB 37.414 37.414 37.574 -0.160 RESID 202 (M): H 7.381 7.381 7.758 -0.377 RESID 203 (G): N 108.519 108.519 108.489 0.030 RESID 203 (G): C 169.939 169.939 172.520 -2.581 RESID 203 (G): CA 45.516 45.516 43.467 2.049 RESID 203 (G): H 8.930 8.930 8.128 0.802 RESID 204 (T): N 109.307 109.307 111.381 -2.074 RESID 204 (T): HA 5.363 5.363 5.138 0.225 RESID 204 (T): C 173.412 173.412 173.324 0.088 RESID 204 (T): CA 59.086 59.086 60.769 -1.683 RESID 204 (T): CB 72.233 72.233 72.559 -0.326 RESID 204 (T): H 8.878 8.878 8.626 0.252 RESID 205 (V): N 119.920 119.920 116.039 3.881 RESID 205 (V): HA 4.198 4.198 5.084 -0.886 RESID 205 (V): C 172.536 172.536 173.921 -1.385 RESID 205 (V): CA 61.308 61.308 61.172 0.136 RESID 205 (V): CB 34.756 34.756 35.602 -0.846 RESID 205 (V): H 8.039 8.039 7.970 0.069 RESID 206 (E): N 127.799 127.799 121.793 6.006 RESID 206 (E): HA 4.731 4.731 4.891 -0.160 RESID 206 (E): C 175.324 175.324 175.266 0.058 RESID 206 (E): CA 54.943 54.943 55.151 -0.208 RESID 206 (E): CB 32.595 32.595 33.435 -0.840 RESID 206 (E): H 8.622 8.622 9.023 -0.401 RESID 207 (F): N 125.872 125.872 122.979 2.893 RESID 207 (F): HA 5.411 5.411 5.401 0.010 RESID 207 (F): C 175.340 175.340 177.085 -1.745 RESID 207 (F): CA 57.473 57.473 55.655 1.818 RESID 207 (F): CB 41.255 41.255 41.651 -0.396 RESID 207 (F): H 9.010 9.010 8.316 0.694 RESID 208 (T): N 109.186 109.186 112.742 -3.556 RESID 208 (T): HA 4.275 4.275 4.246 0.029 RESID 208 (T): C 174.237 174.237 174.704 -0.467 RESID 208 (T): CA 63.173 63.173 63.163 0.010 RESID 208 (T): CB 70.987 70.987 69.238 1.749 RESID 208 (T): H 9.736 9.736 8.702 1.034 RESID 209 (N): N 114.673 114.673 118.130 -3.457 RESID 209 (N): HA 4.836 4.836 5.017 -0.181 RESID 209 (N): C 174.245 174.245 174.686 -0.441 RESID 209 (N): CA 52.944 52.944 51.909 1.035 RESID 209 (N): CB 41.333 41.333 42.132 -0.799 RESID 209 (N): H 7.654 7.654 7.671 -0.017 RESID 210 (S): N 113.247 113.247 114.517 -1.270 RESID 210 (S): HA 4.286 4.286 4.344 -0.058 RESID 210 (S): C 176.809 176.809 175.510 1.299 RESID 210 (S): CA 60.490 60.490 60.440 0.050 RESID 210 (S): CB 63.283 63.283 64.359 -1.076 RESID 210 (S): H 8.607 8.607 8.544 0.063 RESID 211 (D): N 127.074 127.074 122.402 4.672 RESID 211 (D): HA 4.487 4.487 4.319 0.168 RESID 211 (D): C 178.971 178.971 177.749 1.222 RESID 211 (D): CA 57.524 57.524 57.010 0.514 RESID 211 (D): CB 40.017 40.017 40.695 -0.678 RESID 211 (D): H 8.430 8.430 8.765 -0.335 RESID 212 (D): N 121.159 121.159 119.824 1.335 RESID 212 (D): HA 4.016 4.016 4.417 -0.401 RESID 212 (D): C 176.930 176.930 177.689 -0.759 RESID 212 (D): CA 57.047 57.047 56.753 0.294 RESID 212 (D): CB 39.207 39.207 40.553 -1.346 RESID 212 (D): H 8.048 8.048 8.736 -0.688 RESID 213 (V): N 118.979 118.979 115.885 3.094 RESID 213 (V): HA 3.256 3.256 3.154 0.102 RESID 213 (V): C 176.598 176.598 177.398 -0.800 RESID 213 (V): CA 66.634 66.634 65.469 1.165 RESID 213 (V): CB 31.517 31.517 31.331 0.186 RESID 213 (V): H 6.408 6.408 7.446 -1.038 RESID 214 (D): N 117.618 117.618 120.046 -2.428 RESID 214 (D): HA 4.322 4.322 4.365 -0.043 RESID 214 (D): C 179.051 179.051 177.867 1.184 RESID 214 (D): CA 57.621 57.621 57.066 0.555 RESID 214 (D): CB 41.161 41.161 41.116 0.045 RESID 214 (D): H 7.252 7.252 7.750 -0.498 RESID 215 (R): N 118.058 118.058 119.059 -1.001 RESID 215 (R): HA 3.874 3.874 4.060 -0.186 RESID 215 (R): C 178.080 178.080 177.794 0.286 RESID 215 (R): CA 59.778 59.778 58.607 1.171 RESID 215 (R): CB 30.535 30.535 29.956 0.579 RESID 215 (R): H 8.050 8.050 7.464 0.586 RESID 216 (A): N 121.746 121.746 121.939 -0.193 RESID 216 (A): HA 4.028 4.028 3.911 0.117 RESID 216 (A): C 179.582 179.582 179.117 0.465 RESID 216 (A): CA 55.679 55.679 54.907 0.772 RESID 216 (A): CB 19.163 19.163 18.987 0.176 RESID 216 (A): H 8.374 8.374 7.521 0.853 RESID 217 (I): N 118.266 118.266 119.048 -0.782 RESID 217 (I): HA 3.489 3.489 3.893 -0.404 RESID 217 (I): C 178.360 178.360 177.714 0.646 RESID 217 (I): CA 65.847 65.847 64.657 1.190 RESID 217 (I): CB 39.227 39.227 37.660 1.567 RESID 217 (I): H 8.091 8.091 7.422 0.669 RESID 218 (R): N 117.035 117.035 120.059 -3.024 RESID 218 (R): HA 4.056 4.056 3.985 0.071 RESID 218 (R): C 178.981 178.981 177.636 1.345 RESID 218 (R): CA 59.290 59.290 58.888 0.402 RESID 218 (R): CB 30.460 30.460 30.020 0.440 RESID 218 (R): H 8.051 8.051 7.759 0.292 RESID 219 (Q): N 114.358 114.358 115.395 -1.037 RESID 219 (Q): HA 4.101 4.101 4.166 -0.065 RESID 219 (Q): C 178.066 178.066 175.629 2.437 RESID 219 (Q): CA 57.782 57.782 56.475 1.307 RESID 219 (Q): CB 29.583 29.583 29.956 -0.373 RESID 219 (Q): H 8.363 8.363 7.680 0.683 RESID 220 (Y): N 113.777 113.777 115.090 -1.313 RESID 220 (Y): HA 5.085 5.085 4.707 0.378 RESID 220 (Y): C 176.227 176.227 175.454 0.773 RESID 220 (Y): CA 57.580 57.580 56.456 1.124 RESID 220 (Y): CB 39.516 39.516 40.152 -0.636 RESID 220 (Y): H 8.256 8.256 7.521 0.735 RESID 221 (D): N 119.689 119.689 120.347 -0.658 RESID 221 (D): HA 4.682 4.682 4.426 0.256 RESID 221 (D): C 178.120 178.120 176.908 1.212 RESID 221 (D): CA 58.312 58.312 56.418 1.894 RESID 221 (D): CB 41.692 41.692 40.861 0.831 RESID 221 (D): H 8.092 8.092 7.962 0.130 RESID 222 (G): N 118.502 118.502 113.072 5.430 RESID 222 (G): C 173.383 173.383 174.071 -0.688 RESID 222 (G): CA 46.114 46.114 44.794 1.320 RESID 222 (G): H 8.719 8.719 7.807 0.912 RESID 223 (A): N 123.071 123.071 125.035 -1.964 RESID 223 (A): HA 4.477 4.477 4.300 0.177 RESID 223 (A): C 175.418 175.418 176.831 -1.413 RESID 223 (A): CA 51.387 51.387 51.845 -0.458 RESID 223 (A): CB 20.259 20.259 18.859 1.400 RESID 223 (A): H 7.985 7.985 7.498 0.487 RESID 224 (F): N 116.971 116.971 123.386 -6.415 RESID 224 (F): HA 4.992 4.992 4.223 0.769 RESID 224 (F): C 175.993 175.993 175.069 0.924 RESID 224 (F): CA 58.217 58.217 60.028 -1.811 RESID 224 (F): CB 40.100 40.100 38.873 1.227 RESID 224 (F): H 8.447 8.447 8.287 0.160 RESID 225 (F): N 125.180 125.180 126.564 -1.384 RESID 225 (F): HA 4.493 4.493 4.613 -0.120 RESID 225 (F): C 174.544 174.544 174.518 0.026 RESID 225 (F): CA 56.139 56.139 57.583 -1.444 RESID 225 (F): CB 40.938 40.938 41.881 -0.943 RESID 225 (F): H 9.105 9.105 8.960 0.145 RESID 226 (M): N 126.209 126.209 125.449 0.760 RESID 226 (M): HA 3.454 3.454 3.945 -0.491 RESID 226 (M): C 174.537 174.537 175.419 -0.882 RESID 226 (M): CA 57.597 57.597 56.150 1.447 RESID 226 (M): CB 29.459 29.459 31.103 -1.644 RESID 226 (M): H 9.028 9.028 8.835 0.193 RESID 227 (D): N 109.577 109.577 113.774 -4.197 RESID 227 (D): HA 4.153 4.153 4.471 -0.318 RESID 227 (D): C 174.977 174.977 174.889 0.088 RESID 227 (D): CA 55.721 55.721 55.501 0.220 RESID 227 (D): CB 39.977 39.977 40.777 -0.800 RESID 227 (D): H 8.292 8.292 8.685 -0.393 RESID 228 (R): N 118.066 118.066 119.566 -1.500 RESID 228 (R): HA 4.593 4.593 4.674 -0.081 RESID 228 (R): C 173.905 173.905 174.636 -0.731 RESID 228 (R): CA 54.376 54.376 54.816 -0.440 RESID 228 (R): CB 33.387 33.387 33.163 0.224 RESID 228 (R): H 7.610 7.610 7.592 0.018 RESID 229 (K): N 122.075 122.075 125.644 -3.569 RESID 229 (K): HA 4.249 4.249 3.816 0.433 RESID 229 (K): C 177.043 177.043 176.688 0.355 RESID 229 (K): CA 55.677 55.677 56.485 -0.808 RESID 229 (K): CB 32.146 32.146 31.302 0.844 RESID 229 (K): H 8.348 8.348 8.272 0.076 RESID 230 (I): N 123.183 123.183 122.251 0.932 RESID 230 (I): HA 4.786 4.786 4.083 0.703 RESID 230 (I): CA 61.410 61.410 61.963 -0.553 RESID 230 (I): CB 40.539 40.539 38.826 1.713 RESID 230 (I): H 8.741 8.741 8.335 0.406 RESID 231 (F): N 118.603 118.603 120.535 -1.932 RESID 231 (F): HA 5.678 5.678 5.278 0.400 RESID 231 (F): CA 54.470 54.470 56.782 -2.312 RESID 231 (F): CB 42.065 42.065 42.952 -0.887 RESID 231 (F): H 7.569 7.569 8.175 -0.606 RESID 232 (V): N 123.454 123.454 119.847 3.607 RESID 232 (V): HA 5.054 5.054 4.752 0.302 RESID 232 (V): C 174.146 174.146 175.288 -1.142 RESID 232 (V): CA 61.131 61.131 61.395 -0.264 RESID 232 (V): CB 35.551 35.551 35.244 0.307 RESID 232 (V): H 9.221 9.221 9.710 -0.489 RESID 233 (R): N 122.519 122.519 126.550 -4.031 RESID 233 (R): HA 4.889 4.889 4.629 0.260 RESID 233 (R): C 174.750 174.750 175.597 -0.847 RESID 233 (R): CA 53.555 53.555 55.332 -1.777 RESID 233 (R): CB 34.467 34.467 31.261 3.206 RESID 233 (R): H 9.087 9.087 9.091 -0.004 RESID 234 (Q): N 120.888 120.888 122.990 -2.102 RESID 234 (Q): HA 4.275 4.275 4.479 -0.204 RESID 234 (Q): C 175.617 175.617 175.071 0.546 RESID 234 (Q): CA 57.371 57.371 55.222 2.149 RESID 234 (Q): CB 29.362 29.362 30.297 -0.935 RESID 234 (Q): H 8.928 8.928 8.512 0.416 RESID 235 (D): N 124.925 124.925 124.508 0.417 RESID 235 (D): HA 4.835 4.835 4.751 0.084 RESID 235 (D): CA 53.813 53.813 54.084 -0.271 RESID 235 (D): CB 41.617 41.617 42.340 -0.723 RESID 235 (D): H 8.277 8.277 8.517 -0.240 N HA C CA CB H RESID 144 (A): 1.833 -0.934 2.077 1.600 -1.747 -0.664 RESID 145 (R): -0.419 -0.773 2.051 0.710 -1.654 -0.749 RESID 146 (E): -0.810 -0.704 1.700 1.497 -2.619 -0.571 RESID 147 (L): 2.367 -0.729 2.680 1.244 -2.679 -0.767 RESID 148 (D): 0.058 -0.595 2.451 0.731 -2.204 -0.920 RESID 149 (S): 0.925 -0.329 1.987 1.029 -2.925 -0.387 RESID 150 (T): 1.235 0.001 2.153 0.307 0.724 0.045 RESID 151 (Y): 0.128 -0.324 0.851 1.441 -0.657 0.235 RESID 152 (E): -0.019 -0.376 1.497 0.604 -0.892 -0.624 RESID 153 (E): 0.520 -0.411 1.684 1.301 -1.860 -0.548 RESID 154 (K): 2.942 -0.262 1.473 0.174 -0.676 0.006 RESID 155 (V): 5.350 -0.362 1.639 0.560 -2.160 0.520 RESID 156 (N): 1.962 -0.261 0.496 -0.061 -2.017 -0.685 RESID 157 (R): 1.135 -0.239 0.724 -0.696 0.416 0.224 RESID 158 (N): -2.807 -0.383 ----- -0.661 -1.408 -0.169 RESID 159 (Y): -4.683 ----- ----- -0.688 ----- 0.167 RESID 162 (S): ----- 0.883 0.954 -0.560 0.281 ----- RESID 163 (I): -4.595 0.366 0.669 -0.395 -1.173 0.690 RESID 164 (F): -0.238 -0.303 -0.004 0.532 -0.102 1.302 RESID 165 (V): -1.146 0.455 ----- -1.846 1.602 0.103 RESID 167 (N): ----- -0.117 -1.598 -1.352 -0.498 ----- RESID 168 (L): -1.434 0.304 ----- -3.709 2.115 -0.180 RESID 169 (T): ----- -0.755 ----- -0.599 -2.389 ----- RESID 170 (Y): -5.885 ----- ----- -2.406 ----- -0.446 RESID 171 (D): -2.981 0.048 -0.079 -1.117 -0.111 -0.797 RESID 172 (S): 1.154 -0.508 1.538 1.658 -0.992 -0.566 RESID 173 (T): 5.132 0.209 ----- 0.065 0.329 0.617 RESID 174 (P): ----- -0.253 0.490 0.417 -0.383 ----- RESID 175 (E): 0.097 -0.050 0.700 1.116 -1.145 -0.020 RESID 176 (D): 0.646 0.051 0.795 0.170 0.763 0.175 RESID 177 (L): -1.243 -0.137 -0.484 0.015 0.630 -0.681 RESID 178 (T): -0.021 -0.378 0.193 0.257 -0.151 0.543 RESID 179 (E): 1.750 -0.053 0.013 0.610 -0.208 0.271 RESID 180 (F): -1.410 0.187 2.124 0.304 1.073 -0.078 RESID 181 (F): -3.013 -0.033 -1.079 1.244 -1.254 -0.043 RESID 182 (S): 3.925 1.180 -1.556 1.241 0.802 -0.360 RESID 183 (Q): -2.920 -0.133 0.283 0.025 1.189 -0.385 RESID 184 (I): -1.013 -0.037 -1.751 -2.647 -1.372 -0.275 RESID 185 (G): -1.576 ----- -2.055 -0.901 ----- -0.474 RESID 186 (K): -3.171 -0.185 2.029 1.765 -2.925 0.373 RESID 187 (V): 0.788 0.081 0.153 -1.306 1.454 0.332 RESID 188 (V): 3.640 -0.623 0.503 1.777 -0.121 0.261 RESID 189 (R): -4.442 -0.096 -1.860 -0.701 -2.154 -0.304 RESID 190 (A): -2.755 -0.120 -0.815 0.080 1.428 -0.391 RESID 191 (D): -3.391 0.097 -0.001 -0.722 1.122 0.079 RESID 192 (I): -3.616 -0.278 1.501 -2.543 -3.014 -0.180 RESID 193 (I): -2.047 -0.184 ----- -0.909 -1.101 -0.142 RESID 194 (T): -0.174 0.138 ----- -1.381 0.709 -0.152 RESID 196 (R): ----- -0.637 ----- -0.508 0.283 ----- RESID 197 (G): -3.313 ----- ----- 0.274 ----- 0.890 RESID 198 (H): -0.344 0.164 ----- -1.494 0.421 -0.181 RESID 199 (H): ----- -0.794 ----- 1.916 2.270 ----- RESID 201 (G): ----- ----- 0.308 1.654 ----- ----- RESID 202 (M): -2.925 0.128 -0.344 -1.020 -0.160 -0.377 RESID 203 (G): 0.030 ----- -2.581 2.049 ----- 0.802 RESID 204 (T): -2.074 0.225 0.088 -1.683 -0.326 0.252 RESID 205 (V): 3.881 -0.886 -1.385 0.136 -0.846 0.069 RESID 206 (E): 6.006 -0.160 0.058 -0.208 -0.840 -0.401 RESID 207 (F): 2.893 0.010 -1.745 1.818 -0.396 0.694 RESID 208 (T): -3.556 0.029 -0.467 0.010 1.749 1.034 RESID 209 (N): -3.457 -0.181 -0.441 1.035 -0.799 -0.017 RESID 210 (S): -1.270 -0.058 1.299 0.050 -1.076 0.063 RESID 211 (D): 4.672 0.168 1.222 0.514 -0.678 -0.335 RESID 212 (D): 1.335 -0.401 -0.759 0.294 -1.346 -0.688 RESID 213 (V): 3.094 0.102 -0.800 1.165 0.186 -1.038 RESID 214 (D): -2.428 -0.043 1.184 0.555 0.045 -0.498 RESID 215 (R): -1.001 -0.186 0.286 1.171 0.579 0.586 RESID 216 (A): -0.193 0.117 0.465 0.772 0.176 0.853 RESID 217 (I): -0.782 -0.404 0.646 1.190 1.567 0.669 RESID 218 (R): -3.024 0.071 1.345 0.402 0.440 0.292 RESID 219 (Q): -1.037 -0.065 2.437 1.307 -0.373 0.683 RESID 220 (Y): -1.313 0.378 0.773 1.124 -0.636 0.735 RESID 221 (D): -0.658 0.256 1.212 1.894 0.831 0.130 RESID 222 (G): 5.430 ----- -0.688 1.320 ----- 0.912 RESID 223 (A): -1.964 0.177 -1.413 -0.458 1.400 0.487 RESID 224 (F): -6.415 0.769 0.924 -1.811 1.227 0.160 RESID 225 (F): -1.384 -0.120 0.026 -1.444 -0.943 0.145 RESID 226 (M): 0.760 -0.491 -0.882 1.447 -1.644 0.193 RESID 227 (D): -4.197 -0.318 0.088 0.220 -0.800 -0.393 RESID 228 (R): -1.500 -0.081 -0.731 -0.440 0.224 0.018 RESID 229 (K): -3.569 0.433 0.355 -0.808 0.844 0.076 RESID 230 (I): 0.932 0.703 ----- -0.553 1.713 0.406 RESID 231 (F): -1.932 0.400 ----- -2.312 -0.887 -0.606 RESID 232 (V): 3.607 0.302 -1.142 -0.264 0.307 -0.489 RESID 233 (R): -4.031 0.260 -0.847 -1.777 3.206 -0.004 RESID 234 (Q): -2.102 -0.204 0.546 2.149 -0.935 0.416 RESID 235 (D): 0.417 0.084 ----- -0.271 -0.723 -0.240 DATA CS_STAT_INFO N RMS: 2.772 ppm Count: 80 Average Difference: 0.520 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 90 Average Difference: 0.090 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 72 Average Difference: -0.328 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 88 Average Difference: -0.078 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 81 Average Difference: 0.306 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 80 Average Difference: 0.004 +/- 0.511 ppm