For BMRB entry 18725: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.635 -0.086 RESID 133 (H): C 172.275 172.275 173.604 -1.329 RESID 133 (H): CA 56.202 56.202 55.774 0.428 RESID 133 (H): CB 30.294 30.294 32.238 -1.944 RESID 134 (M): N 120.816 120.816 124.539 -3.723 RESID 134 (M): HA 4.357 4.357 4.321 0.036 RESID 134 (M): C 172.968 172.968 174.447 -1.479 RESID 134 (M): CA 55.497 55.497 54.855 0.642 RESID 134 (M): CB 32.805 32.805 32.949 -0.144 RESID 134 (M): H 8.098 8.098 8.231 -0.133 RESID 135 (L): N 123.498 123.498 127.326 -3.828 RESID 135 (L): HA 4.321 4.321 4.722 -0.401 RESID 135 (L): C 174.116 174.116 175.958 -1.842 RESID 135 (L): CA 55.163 55.163 53.998 1.165 RESID 135 (L): CB 42.265 42.265 43.566 -1.301 RESID 135 (L): H 8.193 8.193 8.049 0.144 RESID 136 (V): N 122.469 122.469 129.708 -7.239 RESID 136 (V): HA 4.369 4.369 4.546 -0.177 RESID 136 (V): C 171.506 171.506 174.101 -2.595 RESID 136 (V): CA 59.696 59.696 59.286 0.410 RESID 136 (V): CB 32.731 32.731 32.813 -0.082 RESID 136 (V): H 8.018 8.018 8.610 -0.592 RESID 137 (P): HA 4.358 4.358 4.756 -0.398 RESID 137 (P): C 174.241 174.241 176.494 -2.253 RESID 137 (P): CA 63.031 63.031 62.531 0.500 RESID 137 (P): CB 31.916 31.916 32.139 -0.223 RESID 138 (R): N 121.990 121.990 123.594 -1.604 RESID 138 (R): HA 4.247 4.247 4.641 -0.394 RESID 138 (R): C 174.361 174.361 176.188 -1.827 RESID 138 (R): CA 56.496 56.496 55.825 0.671 RESID 138 (R): CB 30.731 30.731 30.260 0.471 RESID 138 (R): H 8.449 8.449 8.653 -0.204 RESID 139 (G): N 110.513 110.513 112.393 -1.880 RESID 139 (G): C 171.411 171.411 173.166 -1.755 RESID 139 (G): CA 45.260 45.260 45.490 -0.230 RESID 139 (G): H 8.485 8.485 8.360 0.125 RESID 140 (S): N 115.549 115.549 118.021 -2.472 RESID 140 (S): C 171.654 171.654 173.887 -2.233 RESID 140 (S): CA 58.455 58.455 57.856 0.599 RESID 140 (S): CB 64.052 64.052 65.868 -1.816 RESID 140 (S): H 8.156 8.156 8.183 -0.027 RESID 141 (S): N 123.689 123.689 118.763 4.926 RESID 141 (S): HA 4.311 4.311 4.471 -0.160 RESID 141 (S): C 172.089 172.089 174.122 -2.033 RESID 141 (S): CA 58.751 58.751 58.542 0.209 RESID 141 (S): CB 63.675 63.675 63.391 0.284 RESID 141 (S): H 8.276 8.276 8.420 -0.144 RESID 142 (K): N 122.762 122.762 125.152 -2.390 RESID 142 (K): HA 4.281 4.281 4.600 -0.319 RESID 142 (K): C 173.230 173.230 175.082 -1.852 RESID 142 (K): CA 56.080 56.080 55.224 0.856 RESID 142 (K): CB 32.971 32.971 34.383 -1.412 RESID 142 (K): H 8.255 8.255 8.482 -0.227 RESID 143 (N): N 120.224 120.224 121.151 -0.927 RESID 143 (N): HA 4.901 4.901 4.943 -0.042 RESID 143 (N): C 171.174 171.174 173.486 -2.312 RESID 143 (N): CA 51.156 51.156 51.661 -0.505 RESID 143 (N): CB 38.944 38.944 38.014 0.930 RESID 143 (N): H 8.251 8.251 8.493 -0.242 RESID 144 (P): HA 4.359 4.359 4.394 -0.035 RESID 144 (P): C 174.460 174.460 176.264 -1.804 RESID 144 (P): CA 63.616 63.616 63.435 0.181 RESID 144 (P): CB 31.988 31.988 31.945 0.043 RESID 145 (L): N 120.059 120.059 123.224 -3.165 RESID 145 (L): HA 4.232 4.232 4.389 -0.157 RESID 145 (L): C 174.882 174.882 176.674 -1.792 RESID 145 (L): CA 55.496 55.496 54.656 0.840 RESID 145 (L): CB 41.789 41.789 42.475 -0.686 RESID 145 (L): H 8.132 8.132 8.400 -0.268 RESID 146 (L): N 121.075 121.075 122.684 -1.609 RESID 146 (L): HA 4.275 4.275 4.362 -0.087 RESID 146 (L): C 175.130 175.130 177.179 -2.049 RESID 146 (L): CA 55.386 55.386 54.828 0.558 RESID 146 (L): CB 42.294 42.294 41.011 1.283 RESID 146 (L): H 7.768 7.768 7.675 0.094 RESID 147 (G): N 109.343 109.343 111.969 -2.626 RESID 147 (G): C 171.604 171.604 172.475 -0.871 RESID 147 (G): CA 45.416 45.416 44.122 1.294 RESID 147 (G): H 8.241 8.241 8.206 0.035 RESID 148 (K): N 120.898 120.898 120.513 0.385 RESID 148 (K): CA 56.539 56.539 55.873 0.666 RESID 148 (K): CB 32.892 32.892 32.852 0.040 RESID 148 (K): H 8.080 8.080 8.342 -0.262 RESID 149 (K): N 121.952 121.952 123.615 -1.663 RESID 149 (K): HA 4.226 4.226 4.507 -0.281 RESID 149 (K): C 174.134 174.134 176.194 -2.060 RESID 149 (K): CA 56.672 56.672 55.437 1.235 RESID 149 (K): CB 32.888 32.888 33.754 -0.866 RESID 149 (K): H 8.278 8.278 8.488 -0.210 RESID 150 (R): N 122.068 122.068 123.280 -1.212 RESID 150 (R): HA 4.194 4.194 4.543 -0.349 RESID 150 (R): C 173.380 173.380 175.666 -2.286 RESID 150 (R): CA 56.557 56.557 55.700 0.857 RESID 150 (R): CB 30.691 30.691 31.333 -0.642 RESID 150 (R): H 8.267 8.267 8.590 -0.323 RESID 151 (A): N 124.570 124.570 128.043 -3.473 RESID 151 (A): HA 4.215 4.215 4.516 -0.301 RESID 151 (A): C 175.013 175.013 176.203 -1.190 RESID 151 (A): CA 52.718 52.718 51.660 1.058 RESID 151 (A): CB 19.103 19.103 20.149 -1.046 RESID 151 (A): H 8.233 8.233 8.495 -0.262 RESID 152 (L): N 121.127 121.127 125.854 -4.727 RESID 152 (L): HA 4.271 4.271 4.425 -0.154 RESID 152 (L): C 174.537 174.537 175.992 -1.455 RESID 152 (L): CA 55.483 55.483 54.730 0.753 RESID 152 (L): CB 42.316 42.316 42.054 0.262 RESID 152 (L): H 8.074 8.074 8.472 -0.398 RESID 153 (L): N 122.758 122.758 127.304 -4.546 RESID 153 (L): HA 4.259 4.259 4.618 -0.359 RESID 153 (L): C 174.440 174.440 176.513 -2.073 RESID 153 (L): CA 55.333 55.333 53.721 1.612 RESID 153 (L): CB 42.213 42.213 43.064 -0.851 RESID 153 (L): H 8.120 8.120 8.356 -0.236 RESID 154 (L): N 122.436 122.436 127.643 -5.207 RESID 154 (L): HA 4.335 4.335 4.466 -0.131 RESID 154 (L): C 174.442 174.442 175.886 -1.444 RESID 154 (L): CA 55.120 55.120 54.729 0.391 RESID 154 (L): CB 42.321 42.321 41.030 1.291 RESID 154 (L): H 8.113 8.113 8.536 -0.423 RESID 155 (S): N 115.934 115.934 121.473 -5.539 RESID 155 (S): HA 4.394 4.394 4.649 -0.255 RESID 155 (S): C 171.305 171.305 173.361 -2.056 RESID 155 (S): CA 58.354 58.354 57.763 0.591 RESID 155 (S): CB 63.907 63.907 64.415 -0.508 RESID 155 (S): H 8.085 8.085 8.007 0.078 RESID 156 (E): N 123.889 123.889 127.489 -3.600 RESID 156 (E): HA 4.524 4.524 4.594 -0.070 RESID 156 (E): C 172.238 172.238 175.941 -3.703 RESID 156 (E): CA 54.405 54.405 53.781 0.624 RESID 156 (E): CB 29.734 29.734 30.488 -0.753 RESID 156 (E): H 8.300 8.300 8.602 -0.302 RESID 157 (P): HA 4.367 4.367 4.514 -0.147 RESID 157 (P): C 175.106 175.106 175.771 -0.665 RESID 157 (P): CA 63.568 63.568 62.544 1.024 RESID 157 (P): CB 32.072 32.072 31.573 0.499 RESID 158 (S): N 115.276 115.276 111.880 3.396 RESID 158 (S): HA 4.341 4.341 4.364 -0.023 RESID 158 (S): C 173.174 173.174 174.762 -1.588 RESID 158 (S): CA 59.035 59.035 58.591 0.444 RESID 158 (S): CB 63.401 63.401 61.441 1.960 RESID 158 (S): H 8.356 8.356 8.271 0.085 RESID 159 (L): N 126.925 126.925 121.984 4.941 RESID 159 (L): HA 4.164 4.164 4.375 -0.211 RESID 159 (L): C 175.170 175.170 177.192 -2.022 RESID 159 (L): CA 57.937 57.937 57.127 0.811 RESID 159 (L): CB 41.640 41.640 41.939 -0.299 RESID 159 (L): H 8.412 8.412 9.201 -0.789 RESID 160 (L): N 118.775 118.775 114.319 4.456 RESID 160 (L): HA 3.833 3.833 4.003 -0.170 RESID 160 (L): C 175.413 175.413 178.132 -2.719 RESID 160 (L): CA 58.492 58.492 57.749 0.743 RESID 160 (L): CB 41.447 41.447 41.114 0.333 RESID 160 (L): H 7.981 7.981 7.473 0.508 RESID 161 (R): N 117.104 117.104 115.070 2.034 RESID 161 (R): HA 3.909 3.909 4.246 -0.337 RESID 161 (R): C 175.815 175.815 177.287 -1.472 RESID 161 (R): CA 59.036 59.036 58.056 0.980 RESID 161 (R): CB 29.695 29.695 29.914 -0.219 RESID 161 (R): H 7.712 7.712 7.700 0.012 RESID 162 (T): N 115.756 115.756 115.609 0.147 RESID 162 (T): HA 3.820 3.820 4.348 -0.528 RESID 162 (T): C 173.611 173.611 176.727 -3.116 RESID 162 (T): CA 66.867 66.867 64.826 2.041 RESID 162 (T): CB 68.815 68.815 69.244 -0.429 RESID 162 (T): H 7.891 7.891 7.703 0.188 RESID 163 (V): N 118.971 118.971 123.251 -4.280 RESID 163 (V): HA 3.538 3.538 3.880 -0.342 RESID 163 (V): C 174.644 174.644 176.899 -2.255 RESID 163 (V): CA 65.928 65.928 65.633 0.295 RESID 163 (V): CB 31.644 31.644 31.075 0.569 RESID 163 (V): H 8.151 8.151 8.496 -0.345 RESID 164 (Q): N 116.280 116.280 114.575 1.705 RESID 164 (Q): HA 3.791 3.791 4.263 -0.472 RESID 164 (Q): C 174.600 174.600 176.137 -1.537 RESID 164 (Q): CA 58.194 58.194 56.964 1.230 RESID 164 (Q): CB 28.641 28.641 28.409 0.233 RESID 164 (Q): H 8.198 8.198 7.599 0.599 RESID 165 (Q): N 114.153 114.153 116.557 -2.404 RESID 165 (Q): HA 4.075 4.075 4.379 -0.304 RESID 165 (Q): C 173.327 173.327 176.221 -2.894 RESID 165 (Q): CA 55.807 55.807 55.033 0.774 RESID 165 (Q): CB 29.171 29.171 29.529 -0.358 RESID 165 (Q): H 7.181 7.181 7.573 -0.392 RESID 166 (I): N 125.188 125.188 123.456 1.732 RESID 166 (I): HA 3.475 3.475 3.800 -0.325 RESID 166 (I): C 171.731 171.731 174.337 -2.606 RESID 166 (I): CA 60.504 60.504 59.091 1.413 RESID 166 (I): CB 37.676 37.676 37.639 0.037 RESID 166 (I): H 7.295 7.295 6.969 0.326 RESID 167 (P): HA 4.065 4.065 4.370 -0.305 RESID 167 (P): C 172.846 172.846 177.055 -4.209 RESID 167 (P): CA 64.504 64.504 63.568 0.936 RESID 167 (P): CB 31.753 31.753 31.892 -0.139 RESID 168 (G): N 108.505 108.505 111.347 -2.842 RESID 168 (G): C 171.852 171.852 175.219 -3.367 RESID 168 (G): CA 45.089 45.089 45.199 -0.110 RESID 168 (G): H 8.167 8.167 8.229 -0.062 RESID 169 (V): N 120.690 120.690 121.381 -0.691 RESID 169 (V): HA 3.813 3.813 3.886 -0.073 RESID 169 (V): C 173.601 173.601 176.927 -3.326 RESID 169 (V): CA 64.821 64.821 65.164 -0.343 RESID 169 (V): CB 30.891 30.891 32.560 -1.669 RESID 169 (V): H 7.752 7.752 7.401 0.351 RESID 170 (G): N 106.148 106.148 106.840 -0.692 RESID 170 (G): C 171.139 171.139 173.898 -2.759 RESID 170 (G): CA 45.086 45.086 44.610 0.476 RESID 170 (G): H 7.621 7.621 7.731 -0.110 RESID 171 (K): N 116.745 116.745 122.276 -5.531 RESID 171 (K): HA 3.919 3.919 4.198 -0.279 RESID 171 (K): C 175.899 175.899 176.648 -0.749 RESID 171 (K): CA 59.123 59.123 58.071 1.052 RESID 171 (K): CB 33.035 33.035 32.740 0.295 RESID 171 (K): H 8.447 8.447 8.369 0.078 RESID 172 (V): N 118.206 118.206 118.482 -0.276 RESID 172 (V): HA 3.846 3.846 3.999 -0.153 RESID 172 (V): C 175.282 175.282 177.041 -1.759 RESID 172 (V): CA 65.146 65.146 64.164 0.982 RESID 172 (V): CB 31.895 31.895 31.683 0.212 RESID 172 (V): H 8.332 8.332 7.805 0.527 RESID 173 (K): N 115.136 115.136 118.662 -3.526 RESID 173 (K): HA 4.263 4.263 4.282 -0.019 RESID 173 (K): C 174.708 174.708 177.781 -3.073 RESID 173 (K): CA 57.231 57.231 57.587 -0.356 RESID 173 (K): CB 33.157 33.157 32.349 0.808 RESID 173 (K): H 7.577 7.577 7.383 0.194 RESID 174 (A): N 120.521 120.521 123.900 -3.379 RESID 174 (A): HA 3.891 3.891 4.228 -0.337 RESID 174 (A): C 172.263 172.263 176.499 -4.236 RESID 174 (A): CA 57.246 57.246 56.607 0.639 RESID 174 (A): CB 16.818 16.818 16.346 0.472 RESID 174 (A): H 7.343 7.343 7.878 -0.535 RESID 175 (P): HA 4.139 4.139 4.285 -0.146 RESID 175 (P): C 176.337 176.337 177.372 -1.035 RESID 175 (P): CA 65.832 65.832 65.015 0.817 RESID 175 (P): CB 31.012 31.012 31.370 -0.358 RESID 176 (L): N 116.309 116.309 118.256 -1.947 RESID 176 (L): HA 4.033 4.033 4.262 -0.229 RESID 176 (L): C 177.160 177.160 179.096 -1.936 RESID 176 (L): CA 57.268 57.268 57.283 -0.015 RESID 176 (L): CB 41.489 41.489 42.148 -0.659 RESID 176 (L): H 6.713 6.713 7.325 -0.612 RESID 177 (L): N 118.755 118.755 120.715 -1.960 RESID 177 (L): HA 4.062 4.062 4.230 -0.168 RESID 177 (L): C 175.631 175.631 178.908 -3.277 RESID 177 (L): CA 57.865 57.865 57.715 0.150 RESID 177 (L): CB 42.542 42.542 41.393 1.149 RESID 177 (L): H 7.660 7.660 8.688 -1.028 RESID 178 (L): N 117.692 117.692 119.079 -1.387 RESID 178 (L): HA 4.134 4.134 4.595 -0.461 RESID 178 (L): C 175.473 175.473 177.364 -1.891 RESID 178 (L): CA 56.561 56.561 56.376 0.185 RESID 178 (L): CB 41.530 41.530 41.640 -0.110 RESID 178 (L): H 7.764 7.764 8.203 -0.439 RESID 179 (Q): N 116.247 116.247 116.647 -0.400 RESID 179 (Q): HA 3.927 3.927 4.133 -0.206 RESID 179 (Q): C 174.539 174.539 177.136 -2.597 RESID 179 (Q): CA 58.155 58.155 57.576 0.579 RESID 179 (Q): CB 28.664 28.664 28.634 0.030 RESID 179 (Q): H 7.400 7.400 7.485 -0.085 RESID 180 (K): N 116.455 116.455 117.401 -0.946 RESID 180 (K): HA 3.929 3.929 4.127 -0.198 RESID 180 (K): C 172.875 172.875 176.091 -3.216 RESID 180 (K): CA 56.402 56.402 56.199 0.203 RESID 180 (K): CB 33.473 33.473 34.144 -0.671 RESID 180 (K): H 6.811 6.811 7.619 -0.808 RESID 181 (F): N 117.211 117.211 119.776 -2.565 RESID 181 (F): HA 4.876 4.876 4.973 -0.097 RESID 181 (F): C 169.426 169.426 174.249 -4.823 RESID 181 (F): CA 53.706 53.706 55.066 -1.360 RESID 181 (F): CB 39.639 39.639 38.491 1.148 RESID 181 (F): H 8.188 8.188 7.865 0.323 RESID 182 (P): HA 4.725 4.725 4.286 0.439 RESID 182 (P): C 173.784 173.784 176.430 -2.646 RESID 182 (P): CA 64.786 64.786 64.828 -0.042 RESID 182 (P): CB 31.535 31.535 32.003 -0.468 RESID 183 (S): N 111.938 111.938 108.910 3.028 RESID 183 (S): HA 4.713 4.713 4.668 0.045 RESID 183 (S): C 171.493 171.493 174.077 -2.584 RESID 183 (S): CA 56.596 56.596 57.074 -0.478 RESID 183 (S): CB 66.911 66.911 64.924 1.986 RESID 183 (S): H 7.600 7.600 7.549 0.051 RESID 184 (I): N 122.582 122.582 121.084 1.498 RESID 184 (I): HA 3.721 3.721 3.829 -0.108 RESID 184 (I): C 175.198 175.198 176.884 -1.686 RESID 184 (I): CA 63.370 63.370 64.610 -1.240 RESID 184 (I): CB 37.080 37.080 37.431 -0.351 RESID 184 (I): H 9.208 9.208 8.649 0.559 RESID 185 (Q): N 121.937 121.937 119.605 2.332 RESID 185 (Q): HA 3.828 3.828 3.970 -0.142 RESID 185 (Q): C 175.550 175.550 178.373 -2.823 RESID 185 (Q): CA 59.681 59.681 59.250 0.431 RESID 185 (Q): CB 27.655 27.655 28.155 -0.500 RESID 185 (Q): H 8.658 8.658 8.461 0.197 RESID 186 (Q): N 116.878 116.878 118.615 -1.737 RESID 186 (Q): HA 4.022 4.022 4.139 -0.117 RESID 186 (Q): C 176.013 176.013 177.675 -1.662 RESID 186 (Q): CA 58.967 58.967 57.744 1.223 RESID 186 (Q): CB 29.740 29.740 28.900 0.840 RESID 186 (Q): H 7.695 7.695 7.620 0.075 RESID 187 (L): N 120.828 120.828 121.048 -0.220 RESID 187 (L): HA 3.496 3.496 3.400 0.096 RESID 187 (L): C 174.815 174.815 179.027 -4.212 RESID 187 (L): CA 57.975 57.975 57.726 0.249 RESID 187 (L): CB 41.924 41.924 41.807 0.117 RESID 187 (L): H 8.034 8.034 7.982 0.052 RESID 188 (S): N 111.340 111.340 113.595 -2.255 RESID 188 (S): HA 3.205 3.205 4.102 -0.897 RESID 188 (S): C 171.627 171.627 175.450 -3.823 RESID 188 (S): CA 60.624 60.624 60.949 -0.325 RESID 188 (S): CB 62.962 62.962 63.010 -0.048 RESID 188 (S): H 8.082 8.082 7.855 0.227 RESID 189 (N): N 116.522 116.522 117.917 -1.395 RESID 189 (N): HA 4.702 4.702 4.364 0.338 RESID 189 (N): C 171.873 171.873 174.468 -2.595 RESID 189 (N): CA 52.786 52.786 51.472 1.313 RESID 189 (N): CB 40.082 40.082 38.324 1.758 RESID 189 (N): H 6.988 6.988 7.380 -0.392 RESID 190 (A): N 124.523 124.523 122.512 2.011 RESID 190 (A): HA 4.172 4.172 4.351 -0.179 RESID 190 (A): C 174.825 174.825 177.491 -2.666 RESID 190 (A): CA 52.558 52.558 52.118 0.440 RESID 190 (A): CB 19.092 19.092 19.343 -0.251 RESID 190 (A): H 6.904 6.904 7.157 -0.253 RESID 191 (S): N 118.882 118.882 116.210 2.672 RESID 191 (S): HA 4.417 4.417 4.449 -0.032 RESID 191 (S): C 172.472 172.472 176.118 -3.646 RESID 191 (S): CA 57.063 57.063 58.355 -1.292 RESID 191 (S): CB 65.194 65.194 63.461 1.733 RESID 191 (S): H 8.837 8.837 8.473 0.364 RESID 192 (I): N 121.469 121.469 124.429 -2.960 RESID 192 (I): HA 3.554 3.554 3.737 -0.183 RESID 192 (I): C 175.254 175.254 178.244 -2.990 RESID 192 (I): CA 64.530 64.530 64.662 -0.132 RESID 192 (I): CB 36.929 36.929 36.747 0.182 RESID 192 (I): H 8.719 8.719 8.501 0.218 RESID 193 (G): N 106.731 106.731 106.844 -0.113 RESID 193 (G): C 174.145 174.145 176.651 -2.506 RESID 193 (G): CA 46.862 46.862 47.180 -0.318 RESID 193 (G): H 8.480 8.480 8.683 -0.203 RESID 194 (E): N 121.047 121.047 121.805 -0.758 RESID 194 (E): HA 4.132 4.132 4.328 -0.196 RESID 194 (E): C 177.310 177.310 179.064 -1.754 RESID 194 (E): CA 59.150 59.150 58.323 0.827 RESID 194 (E): CB 30.467 30.467 29.465 1.002 RESID 194 (E): H 7.699 7.699 7.758 -0.059 RESID 195 (L): N 119.422 119.422 119.964 -0.542 RESID 195 (L): HA 4.002 4.002 4.070 -0.068 RESID 195 (L): C 177.328 177.328 178.788 -1.460 RESID 195 (L): CA 57.922 57.922 57.798 0.124 RESID 195 (L): CB 43.573 43.573 41.786 1.787 RESID 195 (L): H 8.097 8.097 8.214 -0.117 RESID 196 (E): N 121.048 121.048 119.480 1.568 RESID 196 (E): HA 3.690 3.690 4.180 -0.490 RESID 196 (E): C 175.754 175.754 179.143 -3.389 RESID 196 (E): CA 58.911 58.911 59.178 -0.267 RESID 196 (E): CB 29.121 29.121 29.281 -0.160 RESID 196 (E): H 9.227 9.227 8.284 0.943 RESID 197 (Q): N 116.225 116.225 117.630 -1.405 RESID 197 (Q): HA 4.045 4.045 4.150 -0.105 RESID 197 (Q): C 173.330 173.330 178.001 -4.671 RESID 197 (Q): CA 58.040 58.040 58.320 -0.280 RESID 197 (Q): CB 28.990 28.990 28.821 0.169 RESID 197 (Q): H 7.195 7.195 7.728 -0.533 RESID 198 (V): N 114.843 114.843 111.845 2.998 RESID 198 (V): HA 4.177 4.177 4.333 -0.156 RESID 198 (V): C 174.247 174.247 176.947 -2.700 RESID 198 (V): CA 63.886 63.886 63.952 -0.066 RESID 198 (V): CB 33.828 33.828 33.530 0.298 RESID 198 (V): H 7.595 7.595 7.496 0.099 RESID 199 (V): N 106.257 106.257 117.589 -11.332 RESID 199 (V): HA 4.682 4.682 4.556 0.126 RESID 199 (V): C 173.590 173.590 175.956 -2.366 RESID 199 (V): CA 60.622 60.622 62.011 -1.389 RESID 199 (V): CB 34.026 34.026 32.847 1.179 RESID 199 (V): H 7.741 7.741 8.246 -0.505 RESID 200 (G): N 111.054 111.054 106.172 4.882 RESID 200 (G): C 170.792 170.792 173.707 -2.915 RESID 200 (G): CA 44.883 44.883 45.504 -0.621 RESID 200 (G): H 8.120 8.120 7.592 0.528 RESID 201 (Q): N 119.321 119.321 120.756 -1.435 RESID 201 (Q): HA 3.742 3.742 3.981 -0.239 RESID 201 (Q): C 174.447 174.447 177.848 -3.401 RESID 201 (Q): CA 60.615 60.615 59.320 1.295 RESID 201 (Q): CB 29.192 29.192 28.545 0.647 RESID 201 (Q): H 8.661 8.661 8.783 -0.122 RESID 202 (A): N 121.961 121.961 121.369 0.592 RESID 202 (A): HA 4.086 4.086 4.197 -0.111 RESID 202 (A): C 178.658 178.658 179.324 -0.666 RESID 202 (A): CA 55.675 55.675 54.989 0.686 RESID 202 (A): CB 18.003 18.003 17.727 0.276 RESID 202 (A): H 8.447 8.447 8.465 -0.018 RESID 203 (V): N 118.956 118.956 118.944 0.012 RESID 203 (V): HA 3.761 3.761 3.658 0.103 RESID 203 (V): C 175.289 175.289 178.102 -2.813 RESID 203 (V): CA 65.398 65.398 65.478 -0.079 RESID 203 (V): CB 31.051 31.051 30.729 0.322 RESID 203 (V): H 8.540 8.540 7.979 0.561 RESID 204 (A): N 122.844 122.844 122.301 0.543 RESID 204 (A): HA 3.738 3.738 3.955 -0.217 RESID 204 (A): C 176.373 176.373 179.840 -3.467 RESID 204 (A): CA 56.002 56.002 55.519 0.483 RESID 204 (A): CB 20.101 20.101 18.172 1.929 RESID 204 (A): H 8.025 8.025 8.349 -0.324 RESID 205 (Q): N 114.385 114.385 118.053 -3.668 RESID 205 (Q): HA 3.907 3.907 3.932 -0.024 RESID 205 (Q): C 176.477 176.477 178.811 -2.334 RESID 205 (Q): CA 59.128 59.128 59.011 0.117 RESID 205 (Q): CB 28.032 28.032 28.290 -0.258 RESID 205 (Q): H 7.824 7.824 8.044 -0.220 RESID 206 (Q): N 119.529 119.529 118.966 0.563 RESID 206 (Q): HA 4.093 4.093 4.115 -0.022 RESID 206 (Q): C 176.612 176.612 178.758 -2.146 RESID 206 (Q): CA 59.089 59.089 58.655 0.434 RESID 206 (Q): CB 28.639 28.639 28.207 0.432 RESID 206 (Q): H 7.467 7.467 8.011 -0.544 RESID 207 (I): N 121.512 121.512 121.237 0.275 RESID 207 (I): HA 3.576 3.576 3.611 -0.035 RESID 207 (I): C 174.200 174.200 177.814 -3.614 RESID 207 (I): CA 65.601 65.601 65.702 -0.101 RESID 207 (I): CB 38.245 38.245 38.105 0.140 RESID 207 (I): H 8.548 8.548 7.715 0.833 RESID 208 (H): N 117.504 117.504 119.399 -1.895 RESID 208 (H): HA 4.389 4.389 3.873 0.516 RESID 208 (H): C 175.924 175.924 176.710 -0.786 RESID 208 (H): CA 60.063 60.063 59.493 0.570 RESID 208 (H): CB 29.758 29.758 30.376 -0.618 RESID 208 (H): H 8.305 8.305 8.557 -0.252 RESID 209 (A): N 120.769 120.769 121.364 -0.595 RESID 209 (A): HA 3.990 3.990 3.887 0.103 RESID 209 (A): C 176.760 176.760 178.697 -1.937 RESID 209 (A): CA 54.878 54.878 54.751 0.127 RESID 209 (A): CB 18.149 18.149 17.744 0.405 RESID 209 (A): H 8.244 8.244 8.593 -0.349 RESID 210 (F): N 119.492 119.492 120.491 -0.999 RESID 210 (F): HA 4.009 4.009 4.087 -0.078 RESID 210 (F): C 174.749 174.749 176.868 -2.119 RESID 210 (F): CA 61.281 61.281 61.557 -0.276 RESID 210 (F): CB 39.234 39.234 39.244 -0.010 RESID 210 (F): H 7.903 7.903 7.489 0.414 RESID 211 (F): N 113.158 113.158 113.450 -0.292 RESID 211 (F): HA 4.376 4.376 4.490 -0.114 RESID 211 (F): C 173.560 173.560 177.165 -3.605 RESID 211 (F): CA 60.418 60.418 58.690 1.728 RESID 211 (F): CB 39.638 39.638 37.991 1.647 RESID 211 (F): H 7.491 7.491 7.296 0.195 RESID 212 (T): N 111.345 111.345 115.106 -3.761 RESID 212 (T): HA 4.322 4.322 4.042 0.280 RESID 212 (T): C 171.555 171.555 175.048 -3.493 RESID 212 (T): CA 62.668 62.668 65.073 -2.405 RESID 212 (T): CB 69.933 69.933 69.163 0.770 RESID 212 (T): H 7.543 7.543 6.942 0.601 RESID 213 (Q): N 123.165 123.165 119.783 3.382 RESID 213 (Q): HA 4.547 4.547 4.739 -0.192 RESID 213 (Q): C 170.915 170.915 173.026 -2.111 RESID 213 (Q): CA 53.866 53.866 53.130 0.737 RESID 213 (Q): CB 28.679 28.679 31.091 -2.412 RESID 213 (Q): H 7.684 7.684 8.130 -0.446 RESID 214 (P): HA 4.330 4.330 4.578 -0.248 RESID 214 (P): C 173.308 173.308 175.914 -2.606 RESID 214 (P): CA 63.434 63.434 62.048 1.386 RESID 214 (P): CB 31.934 31.934 33.517 -1.583 N HA C CA CB H RESID 134 (M): -3.723 0.036 -1.479 0.642 -0.144 -0.133 RESID 135 (L): -3.828 -0.401 -1.842 1.165 -1.301 0.144 RESID 136 (V): -7.239 -0.177 -2.595 0.410 -0.082 -0.592 RESID 137 (P): ----- -0.398 -2.253 0.500 -0.223 ----- RESID 138 (R): -1.604 -0.394 -1.827 0.671 0.471 -0.204 RESID 139 (G): -1.880 ----- -1.755 -0.230 ----- 0.125 RESID 140 (S): -2.472 ----- -2.233 0.599 -1.816 -0.027 RESID 141 (S): 4.926 -0.160 -2.033 0.209 0.284 -0.144 RESID 142 (K): -2.390 -0.319 -1.852 0.856 -1.412 -0.227 RESID 143 (N): -0.927 -0.042 -2.312 -0.505 0.930 -0.242 RESID 144 (P): ----- -0.035 -1.804 0.181 0.043 ----- RESID 145 (L): -3.165 -0.157 -1.792 0.840 -0.686 -0.268 RESID 146 (L): -1.609 -0.087 -2.049 0.558 1.283 0.094 RESID 147 (G): -2.626 ----- -0.871 1.294 ----- 0.035 RESID 148 (K): 0.385 ----- ----- 0.666 0.040 -0.262 RESID 149 (K): -1.663 -0.281 -2.060 1.235 -0.866 -0.210 RESID 150 (R): -1.212 -0.349 -2.286 0.857 -0.642 -0.323 RESID 151 (A): -3.473 -0.301 -1.190 1.058 -1.046 -0.262 RESID 152 (L): -4.727 -0.154 -1.455 0.753 0.262 -0.398 RESID 153 (L): -4.546 -0.359 -2.073 1.612 -0.851 -0.236 RESID 154 (L): -5.207 -0.131 -1.444 0.391 1.291 -0.423 RESID 155 (S): -5.539 -0.255 -2.056 0.591 -0.508 0.078 RESID 156 (E): -3.600 -0.070 -3.703 0.624 -0.753 -0.302 RESID 157 (P): ----- -0.147 -0.665 1.024 0.499 ----- RESID 158 (S): 3.396 -0.023 -1.588 0.444 1.960 0.085 RESID 159 (L): 4.941 -0.211 -2.022 0.811 -0.299 -0.789 RESID 160 (L): 4.456 -0.170 -2.719 0.743 0.333 0.508 RESID 161 (R): 2.034 -0.337 -1.472 0.980 -0.219 0.012 RESID 162 (T): 0.147 -0.528 -3.116 2.041 -0.429 0.188 RESID 163 (V): -4.280 -0.342 -2.255 0.295 0.569 -0.345 RESID 164 (Q): 1.705 -0.472 -1.537 1.230 0.233 0.599 RESID 165 (Q): -2.404 -0.304 -2.894 0.774 -0.358 -0.392 RESID 166 (I): 1.732 -0.325 -2.606 1.413 0.037 0.326 RESID 167 (P): ----- -0.305 -4.209 0.936 -0.139 ----- RESID 168 (G): -2.842 ----- -3.367 -0.110 ----- -0.062 RESID 169 (V): -0.691 -0.073 -3.326 -0.343 -1.669 0.351 RESID 170 (G): -0.692 ----- -2.759 0.476 ----- -0.110 RESID 171 (K): -5.531 -0.279 -0.749 1.052 0.295 0.078 RESID 172 (V): -0.276 -0.153 -1.759 0.982 0.212 0.527 RESID 173 (K): -3.526 -0.019 -3.073 -0.356 0.808 0.194 RESID 174 (A): -3.379 -0.337 -4.236 0.639 0.472 -0.535 RESID 175 (P): ----- -0.146 -1.035 0.817 -0.358 ----- RESID 176 (L): -1.947 -0.229 -1.936 -0.015 -0.659 -0.612 RESID 177 (L): -1.960 -0.168 -3.277 0.150 1.149 -1.028 RESID 178 (L): -1.387 -0.461 -1.891 0.185 -0.110 -0.439 RESID 179 (Q): -0.400 -0.206 -2.597 0.579 0.030 -0.085 RESID 180 (K): -0.946 -0.198 -3.216 0.203 -0.671 -0.808 RESID 181 (F): -2.565 -0.097 -4.823 -1.360 1.148 0.323 RESID 182 (P): ----- 0.439 -2.646 -0.042 -0.468 ----- RESID 183 (S): 3.028 0.045 -2.584 -0.478 1.986 0.051 RESID 184 (I): 1.498 -0.108 -1.686 -1.240 -0.351 0.559 RESID 185 (Q): 2.332 -0.142 -2.823 0.431 -0.500 0.197 RESID 186 (Q): -1.737 -0.117 -1.662 1.223 0.840 0.075 RESID 187 (L): -0.220 0.096 -4.212 0.249 0.117 0.052 RESID 188 (S): -2.255 -0.897 -3.823 -0.325 -0.048 0.227 RESID 189 (N): -1.395 0.338 -2.595 1.313 1.758 -0.392 RESID 190 (A): 2.011 -0.179 -2.666 0.440 -0.251 -0.253 RESID 191 (S): 2.672 -0.032 -3.646 -1.292 1.733 0.364 RESID 192 (I): -2.960 -0.183 -2.990 -0.132 0.182 0.218 RESID 193 (G): -0.113 ----- -2.506 -0.318 ----- -0.203 RESID 194 (E): -0.758 -0.196 -1.754 0.827 1.002 -0.059 RESID 195 (L): -0.542 -0.068 -1.460 0.124 1.787 -0.117 RESID 196 (E): 1.568 -0.490 -3.389 -0.267 -0.160 0.943 RESID 197 (Q): -1.405 -0.105 -4.671 -0.280 0.169 -0.533 RESID 198 (V): 2.998 -0.156 -2.700 -0.066 0.298 0.099 RESID 199 (V): -11.332 0.126 -2.366 -1.389 1.179 -0.505 RESID 200 (G): 4.882 ----- -2.915 -0.621 ----- 0.528 RESID 201 (Q): -1.435 -0.239 -3.401 1.295 0.647 -0.122 RESID 202 (A): 0.592 -0.111 -0.666 0.686 0.276 -0.018 RESID 203 (V): 0.012 0.103 -2.813 -0.079 0.322 0.561 RESID 204 (A): 0.543 -0.217 -3.467 0.483 1.929 -0.324 RESID 205 (Q): -3.668 -0.024 -2.334 0.117 -0.258 -0.220 RESID 206 (Q): 0.563 -0.022 -2.146 0.434 0.432 -0.544 RESID 207 (I): 0.275 -0.035 -3.614 -0.101 0.140 0.833 RESID 208 (H): -1.895 0.516 -0.786 0.570 -0.618 -0.252 RESID 209 (A): -0.595 0.103 -1.937 0.127 0.405 -0.349 RESID 210 (F): -0.999 -0.078 -2.119 -0.276 -0.010 0.414 RESID 211 (F): -0.292 -0.114 -3.605 1.728 1.647 0.195 RESID 212 (T): -3.761 0.280 -3.493 -2.405 0.770 0.601 RESID 213 (Q): 3.382 -0.192 -2.111 0.737 -2.412 -0.446 RESID 214 (P): ----- -0.248 -2.606 1.386 -1.583 ----- DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 74 Average Difference: 1.075 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 86 Average Difference: 0.115 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 2.586 ppm Count: 81 Average Difference: 2.415 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 82 Average Difference: -0.388 +/- 0.752 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 76 Average Difference: -0.081 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 74 Average Difference: 0.057 +/- 0.388 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.904 -0.355 RESID 133 (H): C 172.275 172.275 173.428 -1.153 RESID 133 (H): CA 56.202 56.202 54.014 2.188 RESID 133 (H): CB 30.294 30.294 29.228 1.066 RESID 134 (M): N 120.816 120.816 122.558 -1.742 RESID 134 (M): HA 4.357 4.357 4.157 0.200 RESID 134 (M): C 172.968 172.968 175.667 -2.699 RESID 134 (M): CA 55.497 55.497 55.925 -0.428 RESID 134 (M): CB 32.805 32.805 32.889 -0.084 RESID 134 (M): H 8.098 8.098 7.239 0.859 RESID 135 (L): N 123.498 123.498 130.478 -6.980 RESID 135 (L): HA 4.321 4.321 4.519 -0.198 RESID 135 (L): C 174.116 174.116 176.120 -2.004 RESID 135 (L): CA 55.163 55.163 54.205 0.958 RESID 135 (L): CB 42.265 42.265 42.436 -0.171 RESID 135 (L): H 8.193 8.193 8.340 -0.147 RESID 136 (V): N 122.469 122.469 123.845 -1.376 RESID 136 (V): HA 4.369 4.369 4.600 -0.231 RESID 136 (V): C 171.506 171.506 174.316 -2.810 RESID 136 (V): CA 59.696 59.696 58.103 1.593 RESID 136 (V): CB 32.731 32.731 31.443 1.288 RESID 136 (V): H 8.018 8.018 8.157 -0.139 RESID 137 (P): HA 4.358 4.358 4.358 -0.000 RESID 137 (P): C 174.241 174.241 176.288 -2.047 RESID 137 (P): CA 63.031 63.031 64.303 -1.272 RESID 137 (P): CB 31.916 31.916 32.165 -0.249 RESID 138 (R): N 121.990 121.990 121.291 0.699 RESID 138 (R): HA 4.247 4.247 4.374 -0.127 RESID 138 (R): C 174.361 174.361 176.810 -2.449 RESID 138 (R): CA 56.496 56.496 55.994 0.502 RESID 138 (R): CB 30.731 30.731 30.808 -0.077 RESID 138 (R): H 8.449 8.449 8.544 -0.095 RESID 139 (G): N 110.513 110.513 108.213 2.300 RESID 139 (G): C 171.411 171.411 173.260 -1.849 RESID 139 (G): CA 45.260 45.260 44.991 0.269 RESID 139 (G): H 8.485 8.485 7.659 0.826 RESID 140 (S): N 115.549 115.549 117.127 -1.578 RESID 140 (S): C 171.654 171.654 173.593 -1.939 RESID 140 (S): CA 58.455 58.455 58.346 0.109 RESID 140 (S): CB 64.052 64.052 64.745 -0.692 RESID 140 (S): H 8.156 8.156 8.278 -0.122 RESID 141 (S): N 123.689 123.689 119.371 4.318 RESID 141 (S): HA 4.311 4.311 4.566 -0.255 RESID 141 (S): C 172.089 172.089 173.578 -1.489 RESID 141 (S): CA 58.751 58.751 58.214 0.537 RESID 141 (S): CB 63.675 63.675 64.434 -0.759 RESID 141 (S): H 8.276 8.276 8.309 -0.033 RESID 142 (K): N 122.762 122.762 123.682 -0.920 RESID 142 (K): HA 4.281 4.281 4.078 0.203 RESID 142 (K): C 173.230 173.230 175.092 -1.862 RESID 142 (K): CA 56.080 56.080 56.407 -0.327 RESID 142 (K): CB 32.971 32.971 31.749 1.222 RESID 142 (K): H 8.255 8.255 8.522 -0.267 RESID 143 (N): N 120.224 120.224 119.791 0.433 RESID 143 (N): HA 4.901 4.901 4.943 -0.042 RESID 143 (N): C 171.174 171.174 174.868 -3.694 RESID 143 (N): CA 51.156 51.156 51.284 -0.128 RESID 143 (N): CB 38.944 38.944 38.412 0.532 RESID 143 (N): H 8.251 8.251 8.005 0.246 RESID 144 (P): HA 4.359 4.359 4.220 0.139 RESID 144 (P): C 174.460 174.460 176.117 -1.657 RESID 144 (P): CA 63.616 63.616 65.169 -1.553 RESID 144 (P): CB 31.988 31.988 31.956 0.032 RESID 145 (L): N 120.059 120.059 117.048 3.011 RESID 145 (L): HA 4.232 4.232 4.554 -0.322 RESID 145 (L): C 174.882 174.882 175.160 -0.278 RESID 145 (L): CA 55.496 55.496 53.891 1.605 RESID 145 (L): CB 41.789 41.789 43.676 -1.887 RESID 145 (L): H 8.132 8.132 7.536 0.596 RESID 146 (L): N 121.075 121.075 127.170 -6.095 RESID 146 (L): HA 4.275 4.275 4.397 -0.122 RESID 146 (L): C 175.130 175.130 176.507 -1.377 RESID 146 (L): CA 55.386 55.386 55.155 0.231 RESID 146 (L): CB 42.294 42.294 41.691 0.603 RESID 146 (L): H 7.768 7.768 8.498 -0.730 RESID 147 (G): N 109.343 109.343 113.404 -4.061 RESID 147 (G): C 171.604 171.604 173.515 -1.911 RESID 147 (G): CA 45.416 45.416 44.514 0.902 RESID 147 (G): H 8.241 8.241 7.841 0.400 RESID 148 (K): N 120.898 120.898 123.016 -2.118 RESID 148 (K): CA 56.539 56.539 55.802 0.737 RESID 148 (K): CB 32.892 32.892 32.070 0.822 RESID 148 (K): H 8.080 8.080 8.351 -0.271 RESID 149 (K): N 121.952 121.952 125.224 -3.272 RESID 149 (K): HA 4.226 4.226 4.314 -0.088 RESID 149 (K): C 174.134 174.134 176.242 -2.108 RESID 149 (K): CA 56.672 56.672 55.849 0.824 RESID 149 (K): CB 32.888 32.888 33.216 -0.328 RESID 149 (K): H 8.278 8.278 8.487 -0.209 RESID 150 (R): N 122.068 122.068 119.941 2.127 RESID 150 (R): HA 4.194 4.194 4.444 -0.250 RESID 150 (R): C 173.380 173.380 175.825 -2.445 RESID 150 (R): CA 56.557 56.557 55.346 1.211 RESID 150 (R): CB 30.691 30.691 31.017 -0.327 RESID 150 (R): H 8.267 8.267 8.536 -0.269 RESID 151 (A): N 124.570 124.570 129.590 -5.020 RESID 151 (A): HA 4.215 4.215 4.298 -0.083 RESID 151 (A): C 175.013 175.013 176.488 -1.475 RESID 151 (A): CA 52.718 52.718 51.857 0.861 RESID 151 (A): CB 19.103 19.103 19.111 -0.008 RESID 151 (A): H 8.233 8.233 8.518 -0.285 RESID 152 (L): N 121.127 121.127 125.024 -3.897 RESID 152 (L): HA 4.271 4.271 4.547 -0.276 RESID 152 (L): C 174.537 174.537 176.269 -1.732 RESID 152 (L): CA 55.483 55.483 54.230 1.253 RESID 152 (L): CB 42.316 42.316 43.449 -1.133 RESID 152 (L): H 8.074 8.074 8.205 -0.131 RESID 153 (L): N 122.758 122.758 129.196 -6.438 RESID 153 (L): HA 4.259 4.259 4.439 -0.180 RESID 153 (L): C 174.440 174.440 176.052 -1.612 RESID 153 (L): CA 55.333 55.333 54.367 0.966 RESID 153 (L): CB 42.213 42.213 39.468 2.745 RESID 153 (L): H 8.120 8.120 8.731 -0.611 RESID 154 (L): N 122.436 122.436 123.876 -1.440 RESID 154 (L): HA 4.335 4.335 4.679 -0.344 RESID 154 (L): C 174.442 174.442 176.689 -2.247 RESID 154 (L): CA 55.120 55.120 53.871 1.249 RESID 154 (L): CB 42.321 42.321 42.685 -0.364 RESID 154 (L): H 8.113 8.113 7.820 0.293 RESID 155 (S): N 115.934 115.934 119.199 -3.265 RESID 155 (S): HA 4.394 4.394 4.422 -0.028 RESID 155 (S): C 171.305 171.305 174.213 -2.908 RESID 155 (S): CA 58.354 58.354 58.231 0.123 RESID 155 (S): CB 63.907 63.907 63.476 0.431 RESID 155 (S): H 8.085 8.085 8.590 -0.505 RESID 156 (E): N 123.889 123.889 128.747 -4.858 RESID 156 (E): HA 4.524 4.524 4.465 0.059 RESID 156 (E): C 172.238 172.238 175.123 -2.885 RESID 156 (E): CA 54.405 54.405 55.077 -0.672 RESID 156 (E): CB 29.734 29.734 29.527 0.207 RESID 156 (E): H 8.300 8.300 8.399 -0.099 RESID 157 (P): HA 4.367 4.367 4.571 -0.204 RESID 157 (P): C 175.106 175.106 177.143 -2.037 RESID 157 (P): CA 63.568 63.568 62.067 1.501 RESID 157 (P): CB 32.072 32.072 32.523 -0.451 RESID 158 (S): N 115.276 115.276 113.786 1.490 RESID 158 (S): HA 4.341 4.341 4.396 -0.055 RESID 158 (S): C 173.174 173.174 176.227 -3.053 RESID 158 (S): CA 59.035 59.035 59.059 -0.024 RESID 158 (S): CB 63.401 63.401 61.886 1.515 RESID 158 (S): H 8.356 8.356 8.434 -0.078 RESID 159 (L): N 126.925 126.925 123.940 2.985 RESID 159 (L): HA 4.164 4.164 4.135 0.029 RESID 159 (L): C 175.170 175.170 177.275 -2.105 RESID 159 (L): CA 57.937 57.937 57.060 0.877 RESID 159 (L): CB 41.640 41.640 41.596 0.044 RESID 159 (L): H 8.412 8.412 8.104 0.308 RESID 160 (L): N 118.775 118.775 114.929 3.846 RESID 160 (L): HA 3.833 3.833 3.971 -0.138 RESID 160 (L): C 175.413 175.413 178.269 -2.856 RESID 160 (L): CA 58.492 58.492 57.274 1.218 RESID 160 (L): CB 41.447 41.447 41.115 0.332 RESID 160 (L): H 7.981 7.981 7.474 0.507 RESID 161 (R): N 117.104 117.104 118.250 -1.146 RESID 161 (R): HA 3.909 3.909 4.168 -0.259 RESID 161 (R): C 175.815 175.815 177.491 -1.676 RESID 161 (R): CA 59.036 59.036 58.625 0.411 RESID 161 (R): CB 29.695 29.695 29.818 -0.123 RESID 161 (R): H 7.712 7.712 8.306 -0.594 RESID 162 (T): N 115.756 115.756 115.541 0.215 RESID 162 (T): HA 3.820 3.820 4.642 -0.822 RESID 162 (T): C 173.611 173.611 176.430 -2.819 RESID 162 (T): CA 66.867 66.867 65.328 1.539 RESID 162 (T): CB 68.815 68.815 69.310 -0.495 RESID 162 (T): H 7.891 7.891 7.744 0.147 RESID 163 (V): N 118.971 118.971 122.717 -3.746 RESID 163 (V): HA 3.538 3.538 3.583 -0.045 RESID 163 (V): C 174.644 174.644 176.731 -2.087 RESID 163 (V): CA 65.928 65.928 65.575 0.353 RESID 163 (V): CB 31.644 31.644 31.672 -0.028 RESID 163 (V): H 8.151 8.151 8.295 -0.144 RESID 164 (Q): N 116.280 116.280 115.611 0.669 RESID 164 (Q): HA 3.791 3.791 4.152 -0.361 RESID 164 (Q): C 174.600 174.600 176.134 -1.534 RESID 164 (Q): CA 58.194 58.194 57.354 0.840 RESID 164 (Q): CB 28.641 28.641 28.414 0.227 RESID 164 (Q): H 8.198 8.198 7.610 0.588 RESID 165 (Q): N 114.153 114.153 117.407 -3.254 RESID 165 (Q): HA 4.075 4.075 4.307 -0.232 RESID 165 (Q): C 173.327 173.327 175.875 -2.548 RESID 165 (Q): CA 55.807 55.807 54.836 0.971 RESID 165 (Q): CB 29.171 29.171 29.535 -0.364 RESID 165 (Q): H 7.181 7.181 7.690 -0.509 RESID 166 (I): N 125.188 125.188 123.705 1.483 RESID 166 (I): HA 3.475 3.475 4.028 -0.553 RESID 166 (I): C 171.731 171.731 174.679 -2.948 RESID 166 (I): CA 60.504 60.504 58.924 1.580 RESID 166 (I): CB 37.676 37.676 37.458 0.218 RESID 166 (I): H 7.295 7.295 7.153 0.142 RESID 167 (P): HA 4.065 4.065 4.389 -0.324 RESID 167 (P): C 172.846 172.846 177.136 -4.290 RESID 167 (P): CA 64.504 64.504 63.897 0.607 RESID 167 (P): CB 31.753 31.753 31.953 -0.199 RESID 168 (G): N 108.505 108.505 111.175 -2.670 RESID 168 (G): C 171.852 171.852 175.212 -3.360 RESID 168 (G): CA 45.089 45.089 44.848 0.241 RESID 168 (G): H 8.167 8.167 8.162 0.005 RESID 169 (V): N 120.690 120.690 122.865 -2.175 RESID 169 (V): HA 3.813 3.813 3.777 0.036 RESID 169 (V): C 173.601 173.601 175.516 -1.915 RESID 169 (V): CA 64.821 64.821 65.296 -0.475 RESID 169 (V): CB 30.891 30.891 32.318 -1.427 RESID 169 (V): H 7.752 7.752 7.710 0.042 RESID 170 (G): N 106.148 106.148 104.752 1.396 RESID 170 (G): C 171.139 171.139 173.265 -2.126 RESID 170 (G): CA 45.086 45.086 44.431 0.655 RESID 170 (G): H 7.621 7.621 7.826 -0.205 RESID 171 (K): N 116.745 116.745 122.024 -5.279 RESID 171 (K): HA 3.919 3.919 4.185 -0.266 RESID 171 (K): C 175.899 175.899 176.846 -0.947 RESID 171 (K): CA 59.123 59.123 57.238 1.885 RESID 171 (K): CB 33.035 33.035 32.786 0.249 RESID 171 (K): H 8.447 8.447 8.232 0.215 RESID 172 (V): N 118.206 118.206 120.489 -2.283 RESID 172 (V): HA 3.846 3.846 3.959 -0.113 RESID 172 (V): C 175.282 175.282 176.926 -1.644 RESID 172 (V): CA 65.146 65.146 64.309 0.837 RESID 172 (V): CB 31.895 31.895 31.620 0.275 RESID 172 (V): H 8.332 8.332 7.763 0.569 RESID 173 (K): N 115.136 115.136 117.938 -2.802 RESID 173 (K): HA 4.263 4.263 4.329 -0.066 RESID 173 (K): C 174.708 174.708 177.689 -2.981 RESID 173 (K): CA 57.231 57.231 57.568 -0.337 RESID 173 (K): CB 33.157 33.157 32.023 1.134 RESID 173 (K): H 7.577 7.577 8.155 -0.578 RESID 174 (A): N 120.521 120.521 124.814 -4.293 RESID 174 (A): HA 3.891 3.891 4.157 -0.266 RESID 174 (A): C 172.263 172.263 177.446 -5.183 RESID 174 (A): CA 57.246 57.246 56.580 0.666 RESID 174 (A): CB 16.818 16.818 16.436 0.383 RESID 174 (A): H 7.343 7.343 7.940 -0.597 RESID 175 (P): HA 4.139 4.139 4.237 -0.098 RESID 175 (P): C 176.337 176.337 178.116 -1.779 RESID 175 (P): CA 65.832 65.832 65.507 0.325 RESID 175 (P): CB 31.012 31.012 31.189 -0.177 RESID 176 (L): N 116.309 116.309 118.417 -2.108 RESID 176 (L): HA 4.033 4.033 4.188 -0.155 RESID 176 (L): C 177.160 177.160 179.184 -2.024 RESID 176 (L): CA 57.268 57.268 57.433 -0.165 RESID 176 (L): CB 41.489 41.489 41.896 -0.407 RESID 176 (L): H 6.713 6.713 7.309 -0.596 RESID 177 (L): N 118.755 118.755 120.004 -1.249 RESID 177 (L): HA 4.062 4.062 4.149 -0.087 RESID 177 (L): C 175.631 175.631 178.754 -3.123 RESID 177 (L): CA 57.865 57.865 57.812 0.053 RESID 177 (L): CB 42.542 42.542 41.589 0.953 RESID 177 (L): H 7.660 7.660 8.143 -0.483 RESID 178 (L): N 117.692 117.692 117.960 -0.268 RESID 178 (L): HA 4.134 4.134 4.406 -0.272 RESID 178 (L): C 175.473 175.473 177.017 -1.544 RESID 178 (L): CA 56.561 56.561 56.299 0.262 RESID 178 (L): CB 41.530 41.530 41.828 -0.298 RESID 178 (L): H 7.764 7.764 8.280 -0.516 RESID 179 (Q): N 116.247 116.247 116.850 -0.603 RESID 179 (Q): HA 3.927 3.927 4.268 -0.341 RESID 179 (Q): C 174.539 174.539 176.941 -2.402 RESID 179 (Q): CA 58.155 58.155 56.814 1.341 RESID 179 (Q): CB 28.664 28.664 28.821 -0.157 RESID 179 (Q): H 7.400 7.400 7.571 -0.171 RESID 180 (K): N 116.455 116.455 118.387 -1.932 RESID 180 (K): HA 3.929 3.929 4.235 -0.306 RESID 180 (K): C 172.875 172.875 176.661 -3.786 RESID 180 (K): CA 56.402 56.402 56.524 -0.122 RESID 180 (K): CB 33.473 33.473 33.794 -0.321 RESID 180 (K): H 6.811 6.811 7.622 -0.811 RESID 181 (F): N 117.211 117.211 120.185 -2.974 RESID 181 (F): HA 4.876 4.876 4.851 0.025 RESID 181 (F): C 169.426 169.426 174.704 -5.278 RESID 181 (F): CA 53.706 53.706 55.715 -2.009 RESID 181 (F): CB 39.639 39.639 38.647 0.992 RESID 181 (F): H 8.188 8.188 8.330 -0.142 RESID 182 (P): HA 4.725 4.725 4.388 0.337 RESID 182 (P): C 173.784 173.784 176.290 -2.506 RESID 182 (P): CA 64.786 64.786 64.338 0.448 RESID 182 (P): CB 31.535 31.535 32.125 -0.590 RESID 183 (S): N 111.938 111.938 110.508 1.430 RESID 183 (S): HA 4.713 4.713 4.711 0.002 RESID 183 (S): C 171.493 171.493 173.871 -2.378 RESID 183 (S): CA 56.596 56.596 57.081 -0.485 RESID 183 (S): CB 66.911 66.911 65.522 1.389 RESID 183 (S): H 7.600 7.600 7.523 0.077 RESID 184 (I): N 122.582 122.582 121.847 0.735 RESID 184 (I): HA 3.721 3.721 3.794 -0.073 RESID 184 (I): C 175.198 175.198 176.845 -1.647 RESID 184 (I): CA 63.370 63.370 64.534 -1.163 RESID 184 (I): CB 37.080 37.080 37.419 -0.339 RESID 184 (I): H 9.208 9.208 8.700 0.508 RESID 185 (Q): N 121.937 121.937 120.245 1.692 RESID 185 (Q): HA 3.828 3.828 3.914 -0.086 RESID 185 (Q): C 175.550 175.550 178.279 -2.729 RESID 185 (Q): CA 59.681 59.681 59.733 -0.052 RESID 185 (Q): CB 27.655 27.655 28.071 -0.416 RESID 185 (Q): H 8.658 8.658 8.475 0.183 RESID 186 (Q): N 116.878 116.878 119.052 -2.174 RESID 186 (Q): HA 4.022 4.022 4.107 -0.085 RESID 186 (Q): C 176.013 176.013 178.059 -2.046 RESID 186 (Q): CA 58.967 58.967 58.089 0.878 RESID 186 (Q): CB 29.740 29.740 28.492 1.248 RESID 186 (Q): H 7.695 7.695 7.742 -0.047 RESID 187 (L): N 120.828 120.828 121.201 -0.373 RESID 187 (L): HA 3.496 3.496 3.004 0.492 RESID 187 (L): C 174.815 174.815 179.046 -4.231 RESID 187 (L): CA 57.975 57.975 57.829 0.146 RESID 187 (L): CB 41.924 41.924 41.618 0.306 RESID 187 (L): H 8.034 8.034 8.082 -0.048 RESID 188 (S): N 111.340 111.340 113.213 -1.873 RESID 188 (S): HA 3.205 3.205 4.202 -0.997 RESID 188 (S): C 171.627 171.627 175.562 -3.935 RESID 188 (S): CA 60.624 60.624 61.190 -0.566 RESID 188 (S): CB 62.962 62.962 62.923 0.039 RESID 188 (S): H 8.082 8.082 8.205 -0.123 RESID 189 (N): N 116.522 116.522 117.949 -1.427 RESID 189 (N): HA 4.702 4.702 4.774 -0.072 RESID 189 (N): C 171.873 171.873 174.817 -2.944 RESID 189 (N): CA 52.786 52.786 52.846 -0.060 RESID 189 (N): CB 40.082 40.082 38.916 1.166 RESID 189 (N): H 6.988 6.988 7.463 -0.475 RESID 190 (A): N 124.523 124.523 121.933 2.590 RESID 190 (A): HA 4.172 4.172 4.258 -0.086 RESID 190 (A): C 174.825 174.825 177.349 -2.524 RESID 190 (A): CA 52.558 52.558 52.433 0.125 RESID 190 (A): CB 19.092 19.092 19.795 -0.703 RESID 190 (A): H 6.904 6.904 7.121 -0.217 RESID 191 (S): N 118.882 118.882 115.723 3.159 RESID 191 (S): HA 4.417 4.417 4.281 0.136 RESID 191 (S): C 172.472 172.472 176.099 -3.627 RESID 191 (S): CA 57.063 57.063 58.437 -1.374 RESID 191 (S): CB 65.194 65.194 63.689 1.505 RESID 191 (S): H 8.837 8.837 8.928 -0.091 RESID 192 (I): N 121.469 121.469 123.119 -1.650 RESID 192 (I): HA 3.554 3.554 3.697 -0.143 RESID 192 (I): C 175.254 175.254 178.141 -2.887 RESID 192 (I): CA 64.530 64.530 63.551 0.979 RESID 192 (I): CB 36.929 36.929 37.302 -0.373 RESID 192 (I): H 8.719 8.719 8.356 0.363 RESID 193 (G): N 106.731 106.731 106.614 0.117 RESID 193 (G): C 174.145 174.145 176.029 -1.884 RESID 193 (G): CA 46.862 46.862 47.174 -0.312 RESID 193 (G): H 8.480 8.480 8.678 -0.198 RESID 194 (E): N 121.047 121.047 122.561 -1.514 RESID 194 (E): HA 4.132 4.132 4.159 -0.027 RESID 194 (E): C 177.310 177.310 179.341 -2.031 RESID 194 (E): CA 59.150 59.150 58.978 0.172 RESID 194 (E): CB 30.467 30.467 29.645 0.822 RESID 194 (E): H 7.699 7.699 7.688 0.011 RESID 195 (L): N 119.422 119.422 119.321 0.101 RESID 195 (L): HA 4.002 4.002 4.053 -0.051 RESID 195 (L): C 177.328 177.328 178.927 -1.599 RESID 195 (L): CA 57.922 57.922 57.869 0.053 RESID 195 (L): CB 43.573 43.573 41.836 1.737 RESID 195 (L): H 8.097 8.097 8.316 -0.219 RESID 196 (E): N 121.048 121.048 120.211 0.837 RESID 196 (E): HA 3.690 3.690 4.212 -0.522 RESID 196 (E): C 175.754 175.754 179.344 -3.590 RESID 196 (E): CA 58.911 58.911 59.272 -0.361 RESID 196 (E): CB 29.121 29.121 29.373 -0.253 RESID 196 (E): H 9.227 9.227 8.259 0.968 RESID 197 (Q): N 116.225 116.225 117.935 -1.710 RESID 197 (Q): HA 4.045 4.045 4.131 -0.086 RESID 197 (Q): C 173.330 173.330 178.142 -4.812 RESID 197 (Q): CA 58.040 58.040 58.226 -0.186 RESID 197 (Q): CB 28.990 28.990 28.735 0.255 RESID 197 (Q): H 7.195 7.195 8.316 -1.121 RESID 198 (V): N 114.843 114.843 111.113 3.730 RESID 198 (V): HA 4.177 4.177 4.338 -0.161 RESID 198 (V): C 174.247 174.247 176.628 -2.381 RESID 198 (V): CA 63.886 63.886 64.162 -0.276 RESID 198 (V): CB 33.828 33.828 33.365 0.463 RESID 198 (V): H 7.595 7.595 7.478 0.117 RESID 199 (V): N 106.257 106.257 118.114 -11.857 RESID 199 (V): HA 4.682 4.682 4.468 0.214 RESID 199 (V): C 173.590 173.590 176.221 -2.631 RESID 199 (V): CA 60.622 60.622 62.689 -2.067 RESID 199 (V): CB 34.026 34.026 33.364 0.662 RESID 199 (V): H 7.741 7.741 8.297 -0.556 RESID 200 (G): N 111.054 111.054 106.482 4.572 RESID 200 (G): C 170.792 170.792 173.522 -2.730 RESID 200 (G): CA 44.883 44.883 45.704 -0.821 RESID 200 (G): H 8.120 8.120 7.441 0.679 RESID 201 (Q): N 119.321 119.321 120.941 -1.620 RESID 201 (Q): HA 3.742 3.742 3.990 -0.248 RESID 201 (Q): C 174.447 174.447 177.409 -2.962 RESID 201 (Q): CA 60.615 60.615 59.191 1.424 RESID 201 (Q): CB 29.192 29.192 28.648 0.544 RESID 201 (Q): H 8.661 8.661 8.874 -0.213 RESID 202 (A): N 121.961 121.961 123.096 -1.135 RESID 202 (A): HA 4.086 4.086 4.230 -0.144 RESID 202 (A): C 178.658 178.658 179.159 -0.501 RESID 202 (A): CA 55.675 55.675 54.474 1.201 RESID 202 (A): CB 18.003 18.003 17.858 0.145 RESID 202 (A): H 8.447 8.447 8.237 0.210 RESID 203 (V): N 118.956 118.956 120.625 -1.669 RESID 203 (V): HA 3.761 3.761 3.985 -0.224 RESID 203 (V): C 175.289 175.289 178.232 -2.943 RESID 203 (V): CA 65.398 65.398 65.082 0.316 RESID 203 (V): CB 31.051 31.051 31.282 -0.231 RESID 203 (V): H 8.540 8.540 7.834 0.706 RESID 204 (A): N 122.844 122.844 121.974 0.870 RESID 204 (A): HA 3.738 3.738 3.834 -0.096 RESID 204 (A): C 176.373 176.373 179.495 -3.122 RESID 204 (A): CA 56.002 56.002 55.687 0.315 RESID 204 (A): CB 20.101 20.101 18.124 1.977 RESID 204 (A): H 8.025 8.025 8.574 -0.549 RESID 205 (Q): N 114.385 114.385 118.033 -3.648 RESID 205 (Q): HA 3.907 3.907 3.984 -0.077 RESID 205 (Q): C 176.477 176.477 178.738 -2.261 RESID 205 (Q): CA 59.128 59.128 59.071 0.057 RESID 205 (Q): CB 28.032 28.032 28.934 -0.902 RESID 205 (Q): H 7.824 7.824 7.758 0.066 RESID 206 (Q): N 119.529 119.529 118.728 0.801 RESID 206 (Q): HA 4.093 4.093 4.112 -0.019 RESID 206 (Q): C 176.612 176.612 178.334 -1.722 RESID 206 (Q): CA 59.089 59.089 58.776 0.313 RESID 206 (Q): CB 28.639 28.639 28.528 0.111 RESID 206 (Q): H 7.467 7.467 7.830 -0.363 RESID 207 (I): N 121.512 121.512 120.122 1.390 RESID 207 (I): HA 3.576 3.576 3.656 -0.080 RESID 207 (I): C 174.200 174.200 177.455 -3.255 RESID 207 (I): CA 65.601 65.601 65.237 0.364 RESID 207 (I): CB 38.245 38.245 38.238 0.007 RESID 207 (I): H 8.548 8.548 7.926 0.622 RESID 208 (H): N 117.504 117.504 120.414 -2.910 RESID 208 (H): HA 4.389 4.389 3.711 0.678 RESID 208 (H): C 175.924 175.924 177.112 -1.188 RESID 208 (H): CA 60.063 60.063 59.353 0.710 RESID 208 (H): CB 29.758 29.758 30.610 -0.852 RESID 208 (H): H 8.305 8.305 8.398 -0.093 RESID 209 (A): N 120.769 120.769 119.960 0.809 RESID 209 (A): HA 3.990 3.990 3.877 0.113 RESID 209 (A): C 176.760 176.760 179.404 -2.644 RESID 209 (A): CA 54.878 54.878 53.722 1.156 RESID 209 (A): CB 18.149 18.149 17.699 0.450 RESID 209 (A): H 8.244 8.244 8.530 -0.286 RESID 210 (F): N 119.492 119.492 120.270 -0.778 RESID 210 (F): HA 4.009 4.009 4.087 -0.078 RESID 210 (F): C 174.749 174.749 175.615 -0.866 RESID 210 (F): CA 61.281 61.281 61.242 0.039 RESID 210 (F): CB 39.234 39.234 39.419 -0.185 RESID 210 (F): H 7.903 7.903 7.325 0.578 RESID 211 (F): N 113.158 113.158 111.933 1.225 RESID 211 (F): HA 4.376 4.376 4.630 -0.254 RESID 211 (F): C 173.560 173.560 176.488 -2.928 RESID 211 (F): CA 60.418 60.418 58.060 2.358 RESID 211 (F): CB 39.638 39.638 39.126 0.512 RESID 211 (F): H 7.491 7.491 6.999 0.492 RESID 212 (T): N 111.345 111.345 113.652 -2.307 RESID 212 (T): HA 4.322 4.322 4.132 0.190 RESID 212 (T): C 171.555 171.555 174.955 -3.400 RESID 212 (T): CA 62.668 62.668 64.589 -1.921 RESID 212 (T): CB 69.933 69.933 68.936 0.997 RESID 212 (T): H 7.543 7.543 7.444 0.099 RESID 213 (Q): N 123.165 123.165 121.974 1.191 RESID 213 (Q): HA 4.547 4.547 4.613 -0.066 RESID 213 (Q): C 170.915 170.915 173.787 -2.872 RESID 213 (Q): CA 53.866 53.866 53.295 0.571 RESID 213 (Q): CB 28.679 28.679 29.746 -1.067 RESID 213 (Q): H 7.684 7.684 7.273 0.411 RESID 214 (P): HA 4.330 4.330 4.316 0.014 RESID 214 (P): C 173.308 173.308 176.251 -2.943 RESID 214 (P): CA 63.434 63.434 63.145 0.289 RESID 214 (P): CB 31.934 31.934 32.207 -0.273 N HA C CA CB H RESID 134 (M): -1.742 0.200 -2.699 -0.428 -0.084 0.859 RESID 135 (L): -6.980 -0.198 -2.004 0.958 -0.171 -0.147 RESID 136 (V): -1.376 -0.231 -2.810 1.593 1.288 -0.139 RESID 137 (P): ----- -0.000 -2.047 -1.272 -0.249 ----- RESID 138 (R): 0.699 -0.127 -2.449 0.502 -0.077 -0.095 RESID 139 (G): 2.300 ----- -1.849 0.269 ----- 0.826 RESID 140 (S): -1.578 ----- -1.939 0.109 -0.692 -0.122 RESID 141 (S): 4.318 -0.255 -1.489 0.537 -0.759 -0.033 RESID 142 (K): -0.920 0.203 -1.862 -0.327 1.222 -0.267 RESID 143 (N): 0.433 -0.042 -3.694 -0.128 0.532 0.246 RESID 144 (P): ----- 0.139 -1.657 -1.553 0.032 ----- RESID 145 (L): 3.011 -0.322 -0.278 1.605 -1.887 0.596 RESID 146 (L): -6.095 -0.122 -1.377 0.231 0.603 -0.730 RESID 147 (G): -4.061 ----- -1.911 0.902 ----- 0.400 RESID 148 (K): -2.118 ----- ----- 0.737 0.822 -0.271 RESID 149 (K): -3.272 -0.088 -2.108 0.824 -0.328 -0.209 RESID 150 (R): 2.127 -0.250 -2.445 1.211 -0.327 -0.269 RESID 151 (A): -5.020 -0.083 -1.475 0.861 -0.008 -0.285 RESID 152 (L): -3.897 -0.276 -1.732 1.253 -1.133 -0.131 RESID 153 (L): -6.438 -0.180 -1.612 0.966 2.745 -0.611 RESID 154 (L): -1.440 -0.344 -2.247 1.249 -0.364 0.293 RESID 155 (S): -3.265 -0.028 -2.908 0.123 0.431 -0.505 RESID 156 (E): -4.858 0.059 -2.885 -0.672 0.207 -0.099 RESID 157 (P): ----- -0.204 -2.037 1.501 -0.451 ----- RESID 158 (S): 1.490 -0.055 -3.053 -0.024 1.515 -0.078 RESID 159 (L): 2.985 0.029 -2.105 0.877 0.044 0.308 RESID 160 (L): 3.846 -0.138 -2.856 1.218 0.332 0.507 RESID 161 (R): -1.146 -0.259 -1.676 0.411 -0.123 -0.594 RESID 162 (T): 0.215 -0.822 -2.819 1.539 -0.495 0.147 RESID 163 (V): -3.746 -0.045 -2.087 0.353 -0.028 -0.144 RESID 164 (Q): 0.669 -0.361 -1.534 0.840 0.227 0.588 RESID 165 (Q): -3.254 -0.232 -2.548 0.971 -0.364 -0.509 RESID 166 (I): 1.483 -0.553 -2.948 1.580 0.218 0.142 RESID 167 (P): ----- -0.324 -4.290 0.607 -0.199 ----- RESID 168 (G): -2.670 ----- -3.360 0.241 ----- 0.005 RESID 169 (V): -2.175 0.036 -1.915 -0.475 -1.427 0.042 RESID 170 (G): 1.396 ----- -2.126 0.655 ----- -0.205 RESID 171 (K): -5.279 -0.266 -0.947 1.885 0.249 0.215 RESID 172 (V): -2.283 -0.113 -1.644 0.837 0.275 0.569 RESID 173 (K): -2.802 -0.066 -2.981 -0.337 1.134 -0.578 RESID 174 (A): -4.293 -0.266 -5.183 0.666 0.383 -0.597 RESID 175 (P): ----- -0.098 -1.779 0.325 -0.177 ----- RESID 176 (L): -2.108 -0.155 -2.024 -0.165 -0.407 -0.596 RESID 177 (L): -1.249 -0.087 -3.123 0.053 0.953 -0.483 RESID 178 (L): -0.268 -0.272 -1.544 0.262 -0.298 -0.516 RESID 179 (Q): -0.603 -0.341 -2.402 1.341 -0.157 -0.171 RESID 180 (K): -1.932 -0.306 -3.786 -0.122 -0.321 -0.811 RESID 181 (F): -2.974 0.025 -5.278 -2.009 0.992 -0.142 RESID 182 (P): ----- 0.337 -2.506 0.448 -0.590 ----- RESID 183 (S): 1.430 0.002 -2.378 -0.485 1.389 0.077 RESID 184 (I): 0.735 -0.073 -1.647 -1.163 -0.339 0.508 RESID 185 (Q): 1.692 -0.086 -2.729 -0.052 -0.416 0.183 RESID 186 (Q): -2.174 -0.085 -2.046 0.878 1.248 -0.047 RESID 187 (L): -0.373 0.492 -4.231 0.146 0.306 -0.048 RESID 188 (S): -1.873 -0.997 -3.935 -0.566 0.039 -0.123 RESID 189 (N): -1.427 -0.072 -2.944 -0.060 1.166 -0.475 RESID 190 (A): 2.590 -0.086 -2.524 0.125 -0.703 -0.217 RESID 191 (S): 3.159 0.136 -3.627 -1.374 1.505 -0.091 RESID 192 (I): -1.650 -0.143 -2.887 0.979 -0.373 0.363 RESID 193 (G): 0.117 ----- -1.884 -0.312 ----- -0.198 RESID 194 (E): -1.514 -0.027 -2.031 0.172 0.822 0.011 RESID 195 (L): 0.101 -0.051 -1.599 0.053 1.737 -0.219 RESID 196 (E): 0.837 -0.522 -3.590 -0.361 -0.253 0.968 RESID 197 (Q): -1.710 -0.086 -4.812 -0.186 0.255 -1.121 RESID 198 (V): 3.730 -0.161 -2.381 -0.276 0.463 0.117 RESID 199 (V): -11.857 0.214 -2.631 -2.067 0.662 -0.556 RESID 200 (G): 4.572 ----- -2.730 -0.821 ----- 0.679 RESID 201 (Q): -1.620 -0.248 -2.962 1.424 0.544 -0.213 RESID 202 (A): -1.135 -0.144 -0.501 1.201 0.145 0.210 RESID 203 (V): -1.669 -0.224 -2.943 0.316 -0.231 0.706 RESID 204 (A): 0.870 -0.096 -3.122 0.315 1.977 -0.549 RESID 205 (Q): -3.648 -0.077 -2.261 0.057 -0.902 0.066 RESID 206 (Q): 0.801 -0.019 -1.722 0.313 0.111 -0.363 RESID 207 (I): 1.390 -0.080 -3.255 0.364 0.007 0.622 RESID 208 (H): -2.910 0.678 -1.188 0.710 -0.852 -0.093 RESID 209 (A): 0.809 0.113 -2.644 1.156 0.450 -0.286 RESID 210 (F): -0.778 -0.078 -0.866 0.039 -0.185 0.578 RESID 211 (F): 1.225 -0.254 -2.928 2.358 0.512 0.492 RESID 212 (T): -2.307 0.190 -3.400 -1.921 0.997 0.099 RESID 213 (Q): 1.191 -0.066 -2.872 0.571 -1.067 0.411 RESID 214 (P): ----- 0.014 -2.943 0.289 -0.273 ----- DATA CS_STAT_INFO N RMS: 3.047 ppm Count: 74 Average Difference: 1.031 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 86 Average Difference: 0.093 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 2.638 ppm Count: 81 Average Difference: 2.462 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 82 Average Difference: -0.330 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 76 Average Difference: -0.170 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 74 Average Difference: 0.028 +/- 0.433 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.570 -0.021 RESID 133 (H): C 172.275 172.275 174.912 -2.637 RESID 133 (H): CA 56.202 56.202 55.493 0.709 RESID 133 (H): CB 30.294 30.294 28.862 1.432 RESID 134 (M): N 120.816 120.816 123.269 -2.453 RESID 134 (M): HA 4.357 4.357 4.593 -0.236 RESID 134 (M): C 172.968 172.968 175.440 -2.472 RESID 134 (M): CA 55.497 55.497 55.278 0.219 RESID 134 (M): CB 32.805 32.805 33.218 -0.412 RESID 134 (M): H 8.098 8.098 8.038 0.060 RESID 135 (L): N 123.498 123.498 124.620 -1.122 RESID 135 (L): HA 4.321 4.321 4.745 -0.424 RESID 135 (L): C 174.116 174.116 175.311 -1.195 RESID 135 (L): CA 55.163 55.163 54.201 0.962 RESID 135 (L): CB 42.265 42.265 40.836 1.429 RESID 135 (L): H 8.193 8.193 8.725 -0.532 RESID 136 (V): N 122.469 122.469 119.393 3.076 RESID 136 (V): HA 4.369 4.369 4.841 -0.472 RESID 136 (V): C 171.506 171.506 174.109 -2.603 RESID 136 (V): CA 59.696 59.696 58.064 1.632 RESID 136 (V): CB 32.731 32.731 33.770 -1.039 RESID 136 (V): H 8.018 8.018 8.233 -0.215 RESID 137 (P): HA 4.358 4.358 4.589 -0.231 RESID 137 (P): C 174.241 174.241 176.425 -2.184 RESID 137 (P): CA 63.031 63.031 63.053 -0.022 RESID 137 (P): CB 31.916 31.916 32.302 -0.386 RESID 138 (R): N 121.990 121.990 123.651 -1.661 RESID 138 (R): HA 4.247 4.247 4.466 -0.219 RESID 138 (R): C 174.361 174.361 176.912 -2.551 RESID 138 (R): CA 56.496 56.496 56.011 0.485 RESID 138 (R): CB 30.731 30.731 30.657 0.074 RESID 138 (R): H 8.449 8.449 8.941 -0.492 RESID 139 (G): N 110.513 110.513 107.995 2.518 RESID 139 (G): C 171.411 171.411 173.010 -1.599 RESID 139 (G): CA 45.260 45.260 44.687 0.573 RESID 139 (G): H 8.485 8.485 7.831 0.654 RESID 140 (S): N 115.549 115.549 116.301 -0.752 RESID 140 (S): C 171.654 171.654 174.001 -2.347 RESID 140 (S): CA 58.455 58.455 58.195 0.260 RESID 140 (S): CB 64.052 64.052 63.606 0.446 RESID 140 (S): H 8.156 8.156 8.264 -0.108 RESID 141 (S): N 123.689 123.689 121.926 1.763 RESID 141 (S): HA 4.311 4.311 4.728 -0.417 RESID 141 (S): C 172.089 172.089 174.256 -2.167 RESID 141 (S): CA 58.751 58.751 58.080 0.671 RESID 141 (S): CB 63.675 63.675 63.693 -0.018 RESID 141 (S): H 8.276 8.276 8.746 -0.470 RESID 142 (K): N 122.762 122.762 124.951 -2.189 RESID 142 (K): HA 4.281 4.281 4.314 -0.033 RESID 142 (K): C 173.230 173.230 175.411 -2.181 RESID 142 (K): CA 56.080 56.080 57.054 -0.974 RESID 142 (K): CB 32.971 32.971 32.841 0.130 RESID 142 (K): H 8.255 8.255 8.733 -0.478 RESID 143 (N): N 120.224 120.224 121.892 -1.668 RESID 143 (N): HA 4.901 4.901 5.033 -0.132 RESID 143 (N): C 171.174 171.174 173.182 -2.008 RESID 143 (N): CA 51.156 51.156 51.916 -0.760 RESID 143 (N): CB 38.944 38.944 38.112 0.832 RESID 143 (N): H 8.251 8.251 8.364 -0.113 RESID 144 (P): HA 4.359 4.359 4.373 -0.014 RESID 144 (P): C 174.460 174.460 175.988 -1.528 RESID 144 (P): CA 63.616 63.616 63.091 0.525 RESID 144 (P): CB 31.988 31.988 31.817 0.171 RESID 145 (L): N 120.059 120.059 126.593 -6.534 RESID 145 (L): HA 4.232 4.232 4.639 -0.407 RESID 145 (L): C 174.882 174.882 175.582 -0.700 RESID 145 (L): CA 55.496 55.496 55.060 0.436 RESID 145 (L): CB 41.789 41.789 43.855 -2.066 RESID 145 (L): H 8.132 8.132 8.319 -0.187 RESID 146 (L): N 121.075 121.075 127.644 -6.569 RESID 146 (L): HA 4.275 4.275 4.619 -0.344 RESID 146 (L): C 175.130 175.130 177.323 -2.193 RESID 146 (L): CA 55.386 55.386 54.643 0.743 RESID 146 (L): CB 42.294 42.294 41.539 0.755 RESID 146 (L): H 7.768 7.768 8.535 -0.767 RESID 147 (G): N 109.343 109.343 111.609 -2.266 RESID 147 (G): C 171.604 171.604 173.131 -1.527 RESID 147 (G): CA 45.416 45.416 44.426 0.990 RESID 147 (G): H 8.241 8.241 8.247 -0.006 RESID 148 (K): N 120.898 120.898 121.590 -0.692 RESID 148 (K): CA 56.539 56.539 55.280 1.259 RESID 148 (K): CB 32.892 32.892 33.504 -0.612 RESID 148 (K): H 8.080 8.080 8.151 -0.071 RESID 149 (K): N 121.952 121.952 122.009 -0.057 RESID 149 (K): HA 4.226 4.226 4.269 -0.043 RESID 149 (K): C 174.134 174.134 176.075 -1.941 RESID 149 (K): CA 56.672 56.672 56.158 0.514 RESID 149 (K): CB 32.888 32.888 30.849 2.039 RESID 149 (K): H 8.278 8.278 8.578 -0.300 RESID 150 (R): N 122.068 122.068 125.234 -3.166 RESID 150 (R): HA 4.194 4.194 4.457 -0.263 RESID 150 (R): C 173.380 173.380 175.005 -1.625 RESID 150 (R): CA 56.557 56.557 55.859 0.698 RESID 150 (R): CB 30.691 30.691 31.629 -0.938 RESID 150 (R): H 8.267 8.267 8.083 0.184 RESID 151 (A): N 124.570 124.570 129.996 -5.426 RESID 151 (A): HA 4.215 4.215 4.411 -0.196 RESID 151 (A): C 175.013 175.013 176.372 -1.359 RESID 151 (A): CA 52.718 52.718 51.745 0.973 RESID 151 (A): CB 19.103 19.103 19.093 0.010 RESID 151 (A): H 8.233 8.233 8.570 -0.337 RESID 152 (L): N 121.127 121.127 125.501 -4.374 RESID 152 (L): HA 4.271 4.271 4.666 -0.395 RESID 152 (L): C 174.537 174.537 176.076 -1.539 RESID 152 (L): CA 55.483 55.483 54.530 0.953 RESID 152 (L): CB 42.316 42.316 44.737 -2.421 RESID 152 (L): H 8.074 8.074 8.223 -0.149 RESID 153 (L): N 122.758 122.758 123.556 -0.798 RESID 153 (L): HA 4.259 4.259 4.568 -0.309 RESID 153 (L): C 174.440 174.440 176.211 -1.771 RESID 153 (L): CA 55.333 55.333 54.564 0.769 RESID 153 (L): CB 42.213 42.213 42.584 -0.371 RESID 153 (L): H 8.120 8.120 8.236 -0.116 RESID 154 (L): N 122.436 122.436 123.526 -1.090 RESID 154 (L): HA 4.335 4.335 4.519 -0.184 RESID 154 (L): C 174.442 174.442 176.729 -2.287 RESID 154 (L): CA 55.120 55.120 54.019 1.101 RESID 154 (L): CB 42.321 42.321 42.701 -0.380 RESID 154 (L): H 8.113 8.113 8.297 -0.184 RESID 155 (S): N 115.934 115.934 120.334 -4.400 RESID 155 (S): HA 4.394 4.394 4.487 -0.093 RESID 155 (S): C 171.305 171.305 174.064 -2.759 RESID 155 (S): CA 58.354 58.354 58.130 0.224 RESID 155 (S): CB 63.907 63.907 63.447 0.460 RESID 155 (S): H 8.085 8.085 8.810 -0.725 RESID 156 (E): N 123.889 123.889 126.157 -2.268 RESID 156 (E): HA 4.524 4.524 4.577 -0.052 RESID 156 (E): C 172.238 172.238 175.329 -3.091 RESID 156 (E): CA 54.405 54.405 53.624 0.781 RESID 156 (E): CB 29.734 29.734 30.539 -0.805 RESID 156 (E): H 8.300 8.300 8.123 0.177 RESID 157 (P): HA 4.367 4.367 4.560 -0.193 RESID 157 (P): C 175.106 175.106 175.931 -0.825 RESID 157 (P): CA 63.568 63.568 62.782 0.785 RESID 157 (P): CB 32.072 32.072 32.080 -0.008 RESID 158 (S): N 115.276 115.276 117.280 -2.004 RESID 158 (S): HA 4.341 4.341 4.424 -0.083 RESID 158 (S): C 173.174 173.174 174.623 -1.449 RESID 158 (S): CA 59.035 59.035 58.371 0.664 RESID 158 (S): CB 63.401 63.401 63.171 0.230 RESID 158 (S): H 8.356 8.356 7.997 0.359 RESID 159 (L): N 126.925 126.925 126.523 0.402 RESID 159 (L): HA 4.164 4.164 4.403 -0.239 RESID 159 (L): C 175.170 175.170 178.522 -3.352 RESID 159 (L): CA 57.937 57.937 55.907 2.030 RESID 159 (L): CB 41.640 41.640 42.379 -0.739 RESID 159 (L): H 8.412 8.412 8.422 -0.010 RESID 160 (L): N 118.775 118.775 118.387 0.388 RESID 160 (L): HA 3.833 3.833 4.039 -0.206 RESID 160 (L): C 175.413 175.413 178.107 -2.694 RESID 160 (L): CA 58.492 58.492 58.258 0.234 RESID 160 (L): CB 41.447 41.447 40.842 0.605 RESID 160 (L): H 7.981 7.981 8.014 -0.033 RESID 161 (R): N 117.104 117.104 116.847 0.257 RESID 161 (R): HA 3.909 3.909 4.192 -0.283 RESID 161 (R): C 175.815 175.815 177.148 -1.333 RESID 161 (R): CA 59.036 59.036 58.349 0.687 RESID 161 (R): CB 29.695 29.695 29.336 0.359 RESID 161 (R): H 7.712 7.712 8.313 -0.601 RESID 162 (T): N 115.756 115.756 114.707 1.049 RESID 162 (T): HA 3.820 3.820 4.580 -0.760 RESID 162 (T): C 173.611 173.611 176.686 -3.075 RESID 162 (T): CA 66.867 66.867 64.797 2.070 RESID 162 (T): CB 68.815 68.815 69.040 -0.225 RESID 162 (T): H 7.891 7.891 7.206 0.685 RESID 163 (V): N 118.971 118.971 122.701 -3.730 RESID 163 (V): HA 3.538 3.538 3.699 -0.161 RESID 163 (V): C 174.644 174.644 176.473 -1.829 RESID 163 (V): CA 65.928 65.928 65.885 0.043 RESID 163 (V): CB 31.644 31.644 31.649 -0.005 RESID 163 (V): H 8.151 8.151 8.643 -0.492 RESID 164 (Q): N 116.280 116.280 115.671 0.609 RESID 164 (Q): HA 3.791 3.791 4.194 -0.403 RESID 164 (Q): C 174.600 174.600 176.045 -1.445 RESID 164 (Q): CA 58.194 58.194 56.866 1.328 RESID 164 (Q): CB 28.641 28.641 28.779 -0.138 RESID 164 (Q): H 8.198 8.198 7.603 0.595 RESID 165 (Q): N 114.153 114.153 117.787 -3.634 RESID 165 (Q): HA 4.075 4.075 4.251 -0.176 RESID 165 (Q): C 173.327 173.327 176.466 -3.139 RESID 165 (Q): CA 55.807 55.807 55.775 0.032 RESID 165 (Q): CB 29.171 29.171 29.153 0.018 RESID 165 (Q): H 7.181 7.181 7.561 -0.380 RESID 166 (I): N 125.188 125.188 123.655 1.533 RESID 166 (I): HA 3.475 3.475 3.829 -0.354 RESID 166 (I): C 171.731 171.731 174.454 -2.723 RESID 166 (I): CA 60.504 60.504 59.534 0.970 RESID 166 (I): CB 37.676 37.676 37.092 0.584 RESID 166 (I): H 7.295 7.295 7.242 0.053 RESID 167 (P): HA 4.065 4.065 4.340 -0.275 RESID 167 (P): C 172.846 172.846 177.136 -4.290 RESID 167 (P): CA 64.504 64.504 63.964 0.540 RESID 167 (P): CB 31.753 31.753 31.753 0.000 RESID 168 (G): N 108.505 108.505 111.250 -2.745 RESID 168 (G): C 171.852 171.852 175.324 -3.472 RESID 168 (G): CA 45.089 45.089 45.025 0.064 RESID 168 (G): H 8.167 8.167 8.216 -0.049 RESID 169 (V): N 120.690 120.690 123.553 -2.863 RESID 169 (V): HA 3.813 3.813 3.830 -0.017 RESID 169 (V): C 173.601 173.601 176.359 -2.758 RESID 169 (V): CA 64.821 64.821 64.416 0.405 RESID 169 (V): CB 30.891 30.891 32.579 -1.688 RESID 169 (V): H 7.752 7.752 7.714 0.038 RESID 170 (G): N 106.148 106.148 107.323 -1.175 RESID 170 (G): C 171.139 171.139 174.419 -3.280 RESID 170 (G): CA 45.086 45.086 44.889 0.197 RESID 170 (G): H 7.621 7.621 7.605 0.016 RESID 171 (K): N 116.745 116.745 121.455 -4.710 RESID 171 (K): HA 3.919 3.919 4.045 -0.126 RESID 171 (K): C 175.899 175.899 177.176 -1.277 RESID 171 (K): CA 59.123 59.123 58.005 1.118 RESID 171 (K): CB 33.035 33.035 32.291 0.744 RESID 171 (K): H 8.447 8.447 8.432 0.015 RESID 172 (V): N 118.206 118.206 118.028 0.178 RESID 172 (V): HA 3.846 3.846 3.964 -0.118 RESID 172 (V): C 175.282 175.282 176.439 -1.157 RESID 172 (V): CA 65.146 65.146 64.125 1.021 RESID 172 (V): CB 31.895 31.895 31.902 -0.007 RESID 172 (V): H 8.332 8.332 7.661 0.671 RESID 173 (K): N 115.136 115.136 117.889 -2.753 RESID 173 (K): HA 4.263 4.263 4.342 -0.079 RESID 173 (K): C 174.708 174.708 177.238 -2.530 RESID 173 (K): CA 57.231 57.231 56.825 0.405 RESID 173 (K): CB 33.157 33.157 32.093 1.064 RESID 173 (K): H 7.577 7.577 7.356 0.221 RESID 174 (A): N 120.521 120.521 124.827 -4.306 RESID 174 (A): HA 3.891 3.891 4.130 -0.239 RESID 174 (A): C 172.263 172.263 177.388 -5.125 RESID 174 (A): CA 57.246 57.246 56.573 0.673 RESID 174 (A): CB 16.818 16.818 16.457 0.361 RESID 174 (A): H 7.343 7.343 7.911 -0.568 RESID 175 (P): HA 4.139 4.139 4.259 -0.120 RESID 175 (P): C 176.337 176.337 177.705 -1.368 RESID 175 (P): CA 65.832 65.832 65.135 0.697 RESID 175 (P): CB 31.012 31.012 31.414 -0.402 RESID 176 (L): N 116.309 116.309 117.423 -1.114 RESID 176 (L): HA 4.033 4.033 4.300 -0.267 RESID 176 (L): C 177.160 177.160 177.054 0.106 RESID 176 (L): CA 57.268 57.268 56.619 0.649 RESID 176 (L): CB 41.489 41.489 42.221 -0.732 RESID 176 (L): H 6.713 6.713 7.434 -0.721 RESID 177 (L): N 118.755 118.755 117.575 1.180 RESID 177 (L): HA 4.062 4.062 4.400 -0.338 RESID 177 (L): C 175.631 175.631 178.937 -3.306 RESID 177 (L): CA 57.865 57.865 56.796 1.069 RESID 177 (L): CB 42.542 42.542 42.531 0.011 RESID 177 (L): H 7.660 7.660 7.595 0.065 RESID 178 (L): N 117.692 117.692 118.594 -0.902 RESID 178 (L): HA 4.134 4.134 4.427 -0.293 RESID 178 (L): C 175.473 175.473 178.228 -2.755 RESID 178 (L): CA 56.561 56.561 56.588 -0.027 RESID 178 (L): CB 41.530 41.530 41.194 0.336 RESID 178 (L): H 7.764 7.764 8.509 -0.745 RESID 179 (Q): N 116.247 116.247 116.004 0.243 RESID 179 (Q): HA 3.927 3.927 4.138 -0.211 RESID 179 (Q): C 174.539 174.539 177.193 -2.654 RESID 179 (Q): CA 58.155 58.155 57.931 0.224 RESID 179 (Q): CB 28.664 28.664 28.505 0.159 RESID 179 (Q): H 7.400 7.400 8.030 -0.630 RESID 180 (K): N 116.455 116.455 118.744 -2.289 RESID 180 (K): HA 3.929 3.929 4.212 -0.283 RESID 180 (K): C 172.875 172.875 176.669 -3.794 RESID 180 (K): CA 56.402 56.402 56.426 -0.024 RESID 180 (K): CB 33.473 33.473 33.506 -0.033 RESID 180 (K): H 6.811 6.811 7.626 -0.815 RESID 181 (F): N 117.211 117.211 120.067 -2.856 RESID 181 (F): HA 4.876 4.876 4.843 0.033 RESID 181 (F): C 169.426 169.426 174.828 -5.402 RESID 181 (F): CA 53.706 53.706 55.816 -2.110 RESID 181 (F): CB 39.639 39.639 38.289 1.350 RESID 181 (F): H 8.188 8.188 8.123 0.065 RESID 182 (P): HA 4.725 4.725 4.397 0.328 RESID 182 (P): C 173.784 173.784 176.431 -2.647 RESID 182 (P): CA 64.786 64.786 64.476 0.310 RESID 182 (P): CB 31.535 31.535 32.089 -0.554 RESID 183 (S): N 111.938 111.938 110.487 1.451 RESID 183 (S): HA 4.713 4.713 4.735 -0.022 RESID 183 (S): C 171.493 171.493 174.068 -2.575 RESID 183 (S): CA 56.596 56.596 56.950 -0.354 RESID 183 (S): CB 66.911 66.911 65.513 1.398 RESID 183 (S): H 7.600 7.600 7.559 0.041 RESID 184 (I): N 122.582 122.582 121.083 1.499 RESID 184 (I): HA 3.721 3.721 3.800 -0.079 RESID 184 (I): C 175.198 175.198 176.840 -1.642 RESID 184 (I): CA 63.370 63.370 64.613 -1.243 RESID 184 (I): CB 37.080 37.080 37.214 -0.134 RESID 184 (I): H 9.208 9.208 8.692 0.516 RESID 185 (Q): N 121.937 121.937 120.554 1.383 RESID 185 (Q): HA 3.828 3.828 3.887 -0.059 RESID 185 (Q): C 175.550 175.550 177.887 -2.337 RESID 185 (Q): CA 59.681 59.681 59.246 0.435 RESID 185 (Q): CB 27.655 27.655 27.598 0.057 RESID 185 (Q): H 8.658 8.658 8.483 0.175 RESID 186 (Q): N 116.878 116.878 119.084 -2.206 RESID 186 (Q): HA 4.022 4.022 4.079 -0.057 RESID 186 (Q): C 176.013 176.013 178.514 -2.501 RESID 186 (Q): CA 58.967 58.967 58.226 0.741 RESID 186 (Q): CB 29.740 29.740 28.224 1.516 RESID 186 (Q): H 7.695 7.695 7.897 -0.202 RESID 187 (L): N 120.828 120.828 121.083 -0.255 RESID 187 (L): HA 3.496 3.496 3.130 0.366 RESID 187 (L): C 174.815 174.815 179.072 -4.257 RESID 187 (L): CA 57.975 57.975 57.794 0.180 RESID 187 (L): CB 41.924 41.924 41.628 0.296 RESID 187 (L): H 8.034 8.034 7.914 0.120 RESID 188 (S): N 111.340 111.340 113.853 -2.513 RESID 188 (S): HA 3.205 3.205 4.058 -0.853 RESID 188 (S): C 171.627 171.627 176.039 -4.412 RESID 188 (S): CA 60.624 60.624 61.221 -0.597 RESID 188 (S): CB 62.962 62.962 62.942 0.020 RESID 188 (S): H 8.082 8.082 8.123 -0.041 RESID 189 (N): N 116.522 116.522 117.756 -1.234 RESID 189 (N): HA 4.702 4.702 4.546 0.156 RESID 189 (N): C 171.873 171.873 174.896 -3.023 RESID 189 (N): CA 52.786 52.786 53.128 -0.342 RESID 189 (N): CB 40.082 40.082 38.907 1.175 RESID 189 (N): H 6.988 6.988 7.685 -0.697 RESID 190 (A): N 124.523 124.523 121.723 2.800 RESID 190 (A): HA 4.172 4.172 4.349 -0.177 RESID 190 (A): C 174.825 174.825 177.133 -2.308 RESID 190 (A): CA 52.558 52.558 52.391 0.167 RESID 190 (A): CB 19.092 19.092 19.812 -0.720 RESID 190 (A): H 6.904 6.904 7.131 -0.227 RESID 191 (S): N 118.882 118.882 115.295 3.587 RESID 191 (S): HA 4.417 4.417 4.301 0.116 RESID 191 (S): C 172.472 172.472 176.648 -4.176 RESID 191 (S): CA 57.063 57.063 56.526 0.537 RESID 191 (S): CB 65.194 65.194 64.179 1.015 RESID 191 (S): H 8.837 8.837 9.013 -0.176 RESID 192 (I): N 121.469 121.469 121.867 -0.398 RESID 192 (I): HA 3.554 3.554 3.860 -0.306 RESID 192 (I): C 175.254 175.254 177.860 -2.606 RESID 192 (I): CA 64.530 64.530 63.701 0.829 RESID 192 (I): CB 36.929 36.929 37.003 -0.074 RESID 192 (I): H 8.719 8.719 8.556 0.163 RESID 193 (G): N 106.731 106.731 106.295 0.436 RESID 193 (G): C 174.145 174.145 176.057 -1.912 RESID 193 (G): CA 46.862 46.862 47.025 -0.163 RESID 193 (G): H 8.480 8.480 8.172 0.308 RESID 194 (E): N 121.047 121.047 122.322 -1.275 RESID 194 (E): HA 4.132 4.132 4.424 -0.292 RESID 194 (E): C 177.310 177.310 179.276 -1.966 RESID 194 (E): CA 59.150 59.150 58.249 0.901 RESID 194 (E): CB 30.467 30.467 29.891 0.576 RESID 194 (E): H 7.699 7.699 7.631 0.068 RESID 195 (L): N 119.422 119.422 119.497 -0.075 RESID 195 (L): HA 4.002 4.002 4.068 -0.066 RESID 195 (L): C 177.328 177.328 178.853 -1.525 RESID 195 (L): CA 57.922 57.922 57.807 0.115 RESID 195 (L): CB 43.573 43.573 41.801 1.772 RESID 195 (L): H 8.097 8.097 8.703 -0.606 RESID 196 (E): N 121.048 121.048 119.759 1.289 RESID 196 (E): HA 3.690 3.690 4.249 -0.559 RESID 196 (E): C 175.754 175.754 179.018 -3.264 RESID 196 (E): CA 58.911 58.911 59.501 -0.590 RESID 196 (E): CB 29.121 29.121 29.314 -0.193 RESID 196 (E): H 9.227 9.227 8.204 1.023 RESID 197 (Q): N 116.225 116.225 118.084 -1.859 RESID 197 (Q): HA 4.045 4.045 4.148 -0.103 RESID 197 (Q): C 173.330 173.330 177.181 -3.851 RESID 197 (Q): CA 58.040 58.040 58.147 -0.107 RESID 197 (Q): CB 28.990 28.990 28.754 0.236 RESID 197 (Q): H 7.195 7.195 7.719 -0.524 RESID 198 (V): N 114.843 114.843 111.733 3.110 RESID 198 (V): HA 4.177 4.177 4.241 -0.064 RESID 198 (V): C 174.247 174.247 175.905 -1.658 RESID 198 (V): CA 63.886 63.886 63.843 0.043 RESID 198 (V): CB 33.828 33.828 33.112 0.716 RESID 198 (V): H 7.595 7.595 7.320 0.275 RESID 199 (V): N 106.257 106.257 117.674 -11.417 RESID 199 (V): HA 4.682 4.682 4.489 0.193 RESID 199 (V): C 173.590 173.590 176.115 -2.525 RESID 199 (V): CA 60.622 60.622 62.655 -2.033 RESID 199 (V): CB 34.026 34.026 33.613 0.413 RESID 199 (V): H 7.741 7.741 8.174 -0.433 RESID 200 (G): N 111.054 111.054 104.906 6.148 RESID 200 (G): C 170.792 170.792 173.551 -2.759 RESID 200 (G): CA 44.883 44.883 45.447 -0.564 RESID 200 (G): H 8.120 8.120 7.535 0.585 RESID 201 (Q): N 119.321 119.321 120.309 -0.988 RESID 201 (Q): HA 3.742 3.742 3.841 -0.099 RESID 201 (Q): C 174.447 174.447 178.369 -3.922 RESID 201 (Q): CA 60.615 60.615 59.777 0.838 RESID 201 (Q): CB 29.192 29.192 28.851 0.341 RESID 201 (Q): H 8.661 8.661 8.855 -0.194 RESID 202 (A): N 121.961 121.961 121.348 0.613 RESID 202 (A): HA 4.086 4.086 4.313 -0.227 RESID 202 (A): C 178.658 178.658 179.393 -0.735 RESID 202 (A): CA 55.675 55.675 55.094 0.580 RESID 202 (A): CB 18.003 18.003 17.995 0.008 RESID 202 (A): H 8.447 8.447 8.469 -0.022 RESID 203 (V): N 118.956 118.956 118.653 0.303 RESID 203 (V): HA 3.761 3.761 3.839 -0.078 RESID 203 (V): C 175.289 175.289 178.109 -2.820 RESID 203 (V): CA 65.398 65.398 65.430 -0.032 RESID 203 (V): CB 31.051 31.051 30.722 0.329 RESID 203 (V): H 8.540 8.540 7.975 0.565 RESID 204 (A): N 122.844 122.844 123.446 -0.602 RESID 204 (A): HA 3.738 3.738 3.877 -0.139 RESID 204 (A): C 176.373 176.373 179.533 -3.160 RESID 204 (A): CA 56.002 56.002 55.610 0.392 RESID 204 (A): CB 20.101 20.101 18.103 1.998 RESID 204 (A): H 8.025 8.025 8.266 -0.241 RESID 205 (Q): N 114.385 114.385 118.104 -3.719 RESID 205 (Q): HA 3.907 3.907 3.969 -0.062 RESID 205 (Q): C 176.477 176.477 178.795 -2.318 RESID 205 (Q): CA 59.128 59.128 59.112 0.016 RESID 205 (Q): CB 28.032 28.032 28.955 -0.923 RESID 205 (Q): H 7.824 7.824 7.988 -0.164 RESID 206 (Q): N 119.529 119.529 118.488 1.041 RESID 206 (Q): HA 4.093 4.093 4.172 -0.079 RESID 206 (Q): C 176.612 176.612 178.230 -1.618 RESID 206 (Q): CA 59.089 59.089 58.407 0.682 RESID 206 (Q): CB 28.639 28.639 28.503 0.136 RESID 206 (Q): H 7.467 7.467 7.785 -0.318 RESID 207 (I): N 121.512 121.512 120.629 0.883 RESID 207 (I): HA 3.576 3.576 3.713 -0.137 RESID 207 (I): C 174.200 174.200 177.310 -3.110 RESID 207 (I): CA 65.601 65.601 65.068 0.533 RESID 207 (I): CB 38.245 38.245 38.386 -0.141 RESID 207 (I): H 8.548 8.548 7.987 0.561 RESID 208 (H): N 117.504 117.504 120.492 -2.988 RESID 208 (H): HA 4.389 4.389 3.835 0.554 RESID 208 (H): C 175.924 175.924 177.170 -1.246 RESID 208 (H): CA 60.063 60.063 59.623 0.440 RESID 208 (H): CB 29.758 29.758 30.558 -0.800 RESID 208 (H): H 8.305 8.305 8.597 -0.292 RESID 209 (A): N 120.769 120.769 120.801 -0.032 RESID 209 (A): HA 3.990 3.990 3.814 0.176 RESID 209 (A): C 176.760 176.760 178.686 -1.926 RESID 209 (A): CA 54.878 54.878 54.378 0.500 RESID 209 (A): CB 18.149 18.149 17.766 0.383 RESID 209 (A): H 8.244 8.244 8.368 -0.124 RESID 210 (F): N 119.492 119.492 120.196 -0.704 RESID 210 (F): HA 4.009 4.009 4.053 -0.044 RESID 210 (F): C 174.749 174.749 176.023 -1.274 RESID 210 (F): CA 61.281 61.281 61.851 -0.570 RESID 210 (F): CB 39.234 39.234 39.432 -0.198 RESID 210 (F): H 7.903 7.903 7.284 0.619 RESID 211 (F): N 113.158 113.158 113.274 -0.116 RESID 211 (F): HA 4.376 4.376 4.731 -0.355 RESID 211 (F): C 173.560 173.560 176.820 -3.260 RESID 211 (F): CA 60.418 60.418 58.694 1.724 RESID 211 (F): CB 39.638 39.638 38.764 0.874 RESID 211 (F): H 7.491 7.491 7.113 0.378 RESID 212 (T): N 111.345 111.345 115.382 -4.037 RESID 212 (T): HA 4.322 4.322 4.104 0.218 RESID 212 (T): C 171.555 171.555 174.537 -2.982 RESID 212 (T): CA 62.668 62.668 64.758 -2.090 RESID 212 (T): CB 69.933 69.933 68.599 1.334 RESID 212 (T): H 7.543 7.543 7.162 0.381 RESID 213 (Q): N 123.165 123.165 121.599 1.566 RESID 213 (Q): HA 4.547 4.547 4.733 -0.186 RESID 213 (Q): C 170.915 170.915 173.550 -2.635 RESID 213 (Q): CA 53.866 53.866 52.830 1.036 RESID 213 (Q): CB 28.679 28.679 30.306 -1.627 RESID 213 (Q): H 7.684 7.684 7.593 0.091 RESID 214 (P): HA 4.330 4.330 4.456 -0.126 RESID 214 (P): C 173.308 173.308 176.876 -3.568 RESID 214 (P): CA 63.434 63.434 62.546 0.888 RESID 214 (P): CB 31.934 31.934 32.709 -0.775 N HA C CA CB H RESID 134 (M): -2.453 -0.236 -2.472 0.219 -0.412 0.060 RESID 135 (L): -1.122 -0.424 -1.195 0.962 1.429 -0.532 RESID 136 (V): 3.076 -0.472 -2.603 1.632 -1.039 -0.215 RESID 137 (P): ----- -0.231 -2.184 -0.022 -0.386 ----- RESID 138 (R): -1.661 -0.219 -2.551 0.485 0.074 -0.492 RESID 139 (G): 2.518 ----- -1.599 0.573 ----- 0.654 RESID 140 (S): -0.752 ----- -2.347 0.260 0.446 -0.108 RESID 141 (S): 1.763 -0.417 -2.167 0.671 -0.018 -0.470 RESID 142 (K): -2.189 -0.033 -2.181 -0.974 0.130 -0.478 RESID 143 (N): -1.668 -0.132 -2.008 -0.760 0.832 -0.113 RESID 144 (P): ----- -0.014 -1.528 0.525 0.171 ----- RESID 145 (L): -6.534 -0.407 -0.700 0.436 -2.066 -0.187 RESID 146 (L): -6.569 -0.344 -2.193 0.743 0.755 -0.767 RESID 147 (G): -2.266 ----- -1.527 0.990 ----- -0.006 RESID 148 (K): -0.692 ----- ----- 1.259 -0.612 -0.071 RESID 149 (K): -0.057 -0.043 -1.941 0.514 2.039 -0.300 RESID 150 (R): -3.166 -0.263 -1.625 0.698 -0.938 0.184 RESID 151 (A): -5.426 -0.196 -1.359 0.973 0.010 -0.337 RESID 152 (L): -4.374 -0.395 -1.539 0.953 -2.421 -0.149 RESID 153 (L): -0.798 -0.309 -1.771 0.769 -0.371 -0.116 RESID 154 (L): -1.090 -0.184 -2.287 1.101 -0.380 -0.184 RESID 155 (S): -4.400 -0.093 -2.759 0.224 0.460 -0.725 RESID 156 (E): -2.268 -0.052 -3.091 0.781 -0.805 0.177 RESID 157 (P): ----- -0.193 -0.825 0.785 -0.008 ----- RESID 158 (S): -2.004 -0.083 -1.449 0.664 0.230 0.359 RESID 159 (L): 0.402 -0.239 -3.352 2.030 -0.739 -0.010 RESID 160 (L): 0.388 -0.206 -2.694 0.234 0.605 -0.033 RESID 161 (R): 0.257 -0.283 -1.333 0.687 0.359 -0.601 RESID 162 (T): 1.049 -0.760 -3.075 2.070 -0.225 0.685 RESID 163 (V): -3.730 -0.161 -1.829 0.043 -0.005 -0.492 RESID 164 (Q): 0.609 -0.403 -1.445 1.328 -0.138 0.595 RESID 165 (Q): -3.634 -0.176 -3.139 0.032 0.018 -0.380 RESID 166 (I): 1.533 -0.354 -2.723 0.970 0.584 0.053 RESID 167 (P): ----- -0.275 -4.290 0.540 0.000 ----- RESID 168 (G): -2.745 ----- -3.472 0.064 ----- -0.049 RESID 169 (V): -2.863 -0.017 -2.758 0.405 -1.688 0.038 RESID 170 (G): -1.175 ----- -3.280 0.197 ----- 0.016 RESID 171 (K): -4.710 -0.126 -1.277 1.118 0.744 0.015 RESID 172 (V): 0.178 -0.118 -1.157 1.021 -0.007 0.671 RESID 173 (K): -2.753 -0.079 -2.530 0.405 1.064 0.221 RESID 174 (A): -4.306 -0.239 -5.125 0.673 0.361 -0.568 RESID 175 (P): ----- -0.120 -1.368 0.697 -0.402 ----- RESID 176 (L): -1.114 -0.267 0.106 0.649 -0.732 -0.721 RESID 177 (L): 1.180 -0.338 -3.306 1.069 0.011 0.065 RESID 178 (L): -0.902 -0.293 -2.755 -0.027 0.336 -0.745 RESID 179 (Q): 0.243 -0.211 -2.654 0.224 0.159 -0.630 RESID 180 (K): -2.289 -0.283 -3.794 -0.024 -0.033 -0.815 RESID 181 (F): -2.856 0.033 -5.402 -2.110 1.350 0.065 RESID 182 (P): ----- 0.328 -2.647 0.310 -0.554 ----- RESID 183 (S): 1.451 -0.022 -2.575 -0.354 1.398 0.041 RESID 184 (I): 1.499 -0.079 -1.642 -1.243 -0.134 0.516 RESID 185 (Q): 1.383 -0.059 -2.337 0.435 0.057 0.175 RESID 186 (Q): -2.206 -0.057 -2.501 0.741 1.516 -0.202 RESID 187 (L): -0.255 0.366 -4.257 0.180 0.296 0.120 RESID 188 (S): -2.513 -0.853 -4.412 -0.597 0.020 -0.041 RESID 189 (N): -1.234 0.156 -3.023 -0.342 1.175 -0.697 RESID 190 (A): 2.800 -0.177 -2.308 0.167 -0.720 -0.227 RESID 191 (S): 3.587 0.116 -4.176 0.537 1.015 -0.176 RESID 192 (I): -0.398 -0.306 -2.606 0.829 -0.074 0.163 RESID 193 (G): 0.436 ----- -1.912 -0.163 ----- 0.308 RESID 194 (E): -1.275 -0.292 -1.966 0.901 0.576 0.068 RESID 195 (L): -0.075 -0.066 -1.525 0.115 1.772 -0.606 RESID 196 (E): 1.289 -0.559 -3.264 -0.590 -0.193 1.023 RESID 197 (Q): -1.859 -0.103 -3.851 -0.107 0.236 -0.524 RESID 198 (V): 3.110 -0.064 -1.658 0.043 0.716 0.275 RESID 199 (V): -11.417 0.193 -2.525 -2.033 0.413 -0.433 RESID 200 (G): 6.148 ----- -2.759 -0.564 ----- 0.585 RESID 201 (Q): -0.988 -0.099 -3.922 0.838 0.341 -0.194 RESID 202 (A): 0.613 -0.227 -0.735 0.580 0.008 -0.022 RESID 203 (V): 0.303 -0.078 -2.820 -0.032 0.329 0.565 RESID 204 (A): -0.602 -0.139 -3.160 0.392 1.998 -0.241 RESID 205 (Q): -3.719 -0.062 -2.318 0.016 -0.923 -0.164 RESID 206 (Q): 1.041 -0.079 -1.618 0.682 0.136 -0.318 RESID 207 (I): 0.883 -0.137 -3.110 0.533 -0.141 0.561 RESID 208 (H): -2.988 0.554 -1.246 0.440 -0.800 -0.292 RESID 209 (A): -0.032 0.176 -1.926 0.500 0.383 -0.124 RESID 210 (F): -0.704 -0.044 -1.274 -0.570 -0.198 0.619 RESID 211 (F): -0.116 -0.355 -3.260 1.724 0.874 0.378 RESID 212 (T): -4.037 0.218 -2.982 -2.090 1.334 0.381 RESID 213 (Q): 1.566 -0.186 -2.635 1.036 -1.627 0.091 RESID 214 (P): ----- -0.126 -3.568 0.888 -0.775 ----- DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 74 Average Difference: 1.050 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 86 Average Difference: 0.125 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 2.641 ppm Count: 81 Average Difference: 2.441 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.853 ppm Count: 82 Average Difference: -0.374 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 76 Average Difference: -0.114 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 74 Average Difference: 0.065 +/- 0.411 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.202 0.347 RESID 133 (H): C 172.275 172.275 173.788 -1.513 RESID 133 (H): CA 56.202 56.202 58.098 -1.896 RESID 133 (H): CB 30.294 30.294 29.752 0.542 RESID 134 (M): N 120.816 120.816 120.274 0.542 RESID 134 (M): HA 4.357 4.357 4.528 -0.171 RESID 134 (M): C 172.968 172.968 175.194 -2.226 RESID 134 (M): CA 55.497 55.497 54.519 0.978 RESID 134 (M): CB 32.805 32.805 32.797 0.008 RESID 134 (M): H 8.098 8.098 7.815 0.283 RESID 135 (L): N 123.498 123.498 129.500 -6.002 RESID 135 (L): HA 4.321 4.321 4.804 -0.483 RESID 135 (L): C 174.116 174.116 175.613 -1.497 RESID 135 (L): CA 55.163 55.163 54.202 0.961 RESID 135 (L): CB 42.265 42.265 43.274 -1.009 RESID 135 (L): H 8.193 8.193 8.588 -0.395 RESID 136 (V): N 122.469 122.469 128.888 -6.419 RESID 136 (V): HA 4.369 4.369 4.261 0.108 RESID 136 (V): C 171.506 171.506 174.375 -2.869 RESID 136 (V): CA 59.696 59.696 60.156 -0.460 RESID 136 (V): CB 32.731 32.731 32.407 0.324 RESID 136 (V): H 8.018 8.018 8.456 -0.438 RESID 137 (P): HA 4.358 4.358 4.492 -0.134 RESID 137 (P): C 174.241 174.241 176.127 -1.886 RESID 137 (P): CA 63.031 63.031 62.612 0.419 RESID 137 (P): CB 31.916 31.916 32.280 -0.364 RESID 138 (R): N 121.990 121.990 123.036 -1.046 RESID 138 (R): HA 4.247 4.247 4.655 -0.408 RESID 138 (R): C 174.361 174.361 176.384 -2.023 RESID 138 (R): CA 56.496 56.496 55.255 1.241 RESID 138 (R): CB 30.731 30.731 29.787 0.944 RESID 138 (R): H 8.449 8.449 8.543 -0.094 RESID 139 (G): N 110.513 110.513 110.578 -0.065 RESID 139 (G): C 171.411 171.411 174.246 -2.835 RESID 139 (G): CA 45.260 45.260 44.866 0.394 RESID 139 (G): H 8.485 8.485 8.290 0.195 RESID 140 (S): N 115.549 115.549 116.951 -1.402 RESID 140 (S): C 171.654 171.654 174.809 -3.155 RESID 140 (S): CA 58.455 58.455 58.582 -0.127 RESID 140 (S): CB 64.052 64.052 64.181 -0.129 RESID 140 (S): H 8.156 8.156 8.379 -0.223 RESID 141 (S): N 123.689 123.689 118.327 5.362 RESID 141 (S): HA 4.311 4.311 4.581 -0.270 RESID 141 (S): C 172.089 172.089 173.958 -1.869 RESID 141 (S): CA 58.751 58.751 57.872 0.879 RESID 141 (S): CB 63.675 63.675 64.068 -0.393 RESID 141 (S): H 8.276 8.276 8.228 0.048 RESID 142 (K): N 122.762 122.762 124.154 -1.392 RESID 142 (K): HA 4.281 4.281 4.505 -0.224 RESID 142 (K): C 173.230 173.230 175.635 -2.405 RESID 142 (K): CA 56.080 56.080 55.995 0.085 RESID 142 (K): CB 32.971 32.971 33.394 -0.423 RESID 142 (K): H 8.255 8.255 8.456 -0.201 RESID 143 (N): N 120.224 120.224 121.226 -1.002 RESID 143 (N): HA 4.901 4.901 5.001 -0.100 RESID 143 (N): C 171.174 171.174 173.251 -2.077 RESID 143 (N): CA 51.156 51.156 51.248 -0.092 RESID 143 (N): CB 38.944 38.944 38.749 0.195 RESID 143 (N): H 8.251 8.251 8.567 -0.316 RESID 144 (P): HA 4.359 4.359 4.461 -0.102 RESID 144 (P): C 174.460 174.460 176.257 -1.797 RESID 144 (P): CA 63.616 63.616 62.928 0.688 RESID 144 (P): CB 31.988 31.988 31.545 0.443 RESID 145 (L): N 120.059 120.059 124.514 -4.455 RESID 145 (L): HA 4.232 4.232 4.350 -0.118 RESID 145 (L): C 174.882 174.882 177.203 -2.321 RESID 145 (L): CA 55.496 55.496 54.739 0.757 RESID 145 (L): CB 41.789 41.789 42.588 -0.799 RESID 145 (L): H 8.132 8.132 7.998 0.134 RESID 146 (L): N 121.075 121.075 120.258 0.817 RESID 146 (L): HA 4.275 4.275 4.182 0.093 RESID 146 (L): C 175.130 175.130 177.166 -2.036 RESID 146 (L): CA 55.386 55.386 55.843 -0.457 RESID 146 (L): CB 42.294 42.294 42.160 0.133 RESID 146 (L): H 7.768 7.768 7.535 0.233 RESID 147 (G): N 109.343 109.343 113.706 -4.363 RESID 147 (G): C 171.604 171.604 172.815 -1.211 RESID 147 (G): CA 45.416 45.416 44.682 0.734 RESID 147 (G): H 8.241 8.241 8.170 0.071 RESID 148 (K): N 120.898 120.898 120.836 0.062 RESID 148 (K): CA 56.539 56.539 56.062 0.477 RESID 148 (K): CB 32.892 32.892 32.747 0.145 RESID 148 (K): H 8.080 8.080 8.410 -0.330 RESID 149 (K): N 121.952 121.952 124.964 -3.012 RESID 149 (K): HA 4.226 4.226 4.375 -0.149 RESID 149 (K): C 174.134 174.134 176.214 -2.080 RESID 149 (K): CA 56.672 56.672 55.311 1.361 RESID 149 (K): CB 32.888 32.888 32.882 0.006 RESID 149 (K): H 8.278 8.278 8.326 -0.048 RESID 150 (R): N 122.068 122.068 125.301 -3.233 RESID 150 (R): HA 4.194 4.194 4.275 -0.081 RESID 150 (R): C 173.380 173.380 175.908 -2.528 RESID 150 (R): CA 56.557 56.557 56.140 0.417 RESID 150 (R): CB 30.691 30.691 29.876 0.815 RESID 150 (R): H 8.267 8.267 8.680 -0.413 RESID 151 (A): N 124.570 124.570 128.925 -4.355 RESID 151 (A): HA 4.215 4.215 4.641 -0.426 RESID 151 (A): C 175.013 175.013 176.508 -1.495 RESID 151 (A): CA 52.718 52.718 51.514 1.204 RESID 151 (A): CB 19.103 19.103 19.606 -0.503 RESID 151 (A): H 8.233 8.233 8.556 -0.323 RESID 152 (L): N 121.127 121.127 126.081 -4.954 RESID 152 (L): HA 4.271 4.271 4.580 -0.309 RESID 152 (L): C 174.537 174.537 175.939 -1.402 RESID 152 (L): CA 55.483 55.483 54.139 1.344 RESID 152 (L): CB 42.316 42.316 42.364 -0.047 RESID 152 (L): H 8.074 8.074 8.563 -0.489 RESID 153 (L): N 122.758 122.758 126.827 -4.069 RESID 153 (L): HA 4.259 4.259 4.635 -0.376 RESID 153 (L): C 174.440 174.440 176.168 -1.728 RESID 153 (L): CA 55.333 55.333 54.202 1.131 RESID 153 (L): CB 42.213 42.213 43.390 -1.177 RESID 153 (L): H 8.120 8.120 8.451 -0.331 RESID 154 (L): N 122.436 122.436 126.042 -3.606 RESID 154 (L): HA 4.335 4.335 4.672 -0.337 RESID 154 (L): C 174.442 174.442 176.663 -2.221 RESID 154 (L): CA 55.120 55.120 55.097 0.022 RESID 154 (L): CB 42.321 42.321 41.793 0.528 RESID 154 (L): H 8.113 8.113 8.345 -0.232 RESID 155 (S): N 115.934 115.934 120.755 -4.821 RESID 155 (S): HA 4.394 4.394 4.619 -0.225 RESID 155 (S): C 171.305 171.305 174.381 -3.076 RESID 155 (S): CA 58.354 58.354 57.633 0.721 RESID 155 (S): CB 63.907 63.907 64.980 -1.073 RESID 155 (S): H 8.085 8.085 8.242 -0.157 RESID 156 (E): N 123.889 123.889 126.384 -2.495 RESID 156 (E): HA 4.524 4.524 4.594 -0.070 RESID 156 (E): C 172.238 172.238 175.768 -3.530 RESID 156 (E): CA 54.405 54.405 53.721 0.683 RESID 156 (E): CB 29.734 29.734 30.561 -0.827 RESID 156 (E): H 8.300 8.300 8.530 -0.230 RESID 157 (P): HA 4.367 4.367 4.401 -0.034 RESID 157 (P): C 175.106 175.106 177.076 -1.970 RESID 157 (P): CA 63.568 63.568 63.586 -0.017 RESID 157 (P): CB 32.072 32.072 32.364 -0.292 RESID 158 (S): N 115.276 115.276 114.779 0.497 RESID 158 (S): HA 4.341 4.341 4.563 -0.222 RESID 158 (S): C 173.174 173.174 174.731 -1.557 RESID 158 (S): CA 59.035 59.035 56.783 2.252 RESID 158 (S): CB 63.401 63.401 63.842 -0.441 RESID 158 (S): H 8.356 8.356 8.087 0.269 RESID 159 (L): N 126.925 126.925 128.604 -1.679 RESID 159 (L): HA 4.164 4.164 4.502 -0.338 RESID 159 (L): C 175.170 175.170 178.104 -2.934 RESID 159 (L): CA 57.937 57.937 56.028 1.909 RESID 159 (L): CB 41.640 41.640 42.801 -1.161 RESID 159 (L): H 8.412 8.412 8.812 -0.400 RESID 160 (L): N 118.775 118.775 115.420 3.355 RESID 160 (L): HA 3.833 3.833 4.179 -0.346 RESID 160 (L): C 175.413 175.413 178.330 -2.917 RESID 160 (L): CA 58.492 58.492 57.085 1.407 RESID 160 (L): CB 41.447 41.447 41.053 0.394 RESID 160 (L): H 7.981 7.981 8.048 -0.067 RESID 161 (R): N 117.104 117.104 117.789 -0.685 RESID 161 (R): HA 3.909 3.909 4.145 -0.236 RESID 161 (R): C 175.815 175.815 177.517 -1.702 RESID 161 (R): CA 59.036 59.036 58.403 0.633 RESID 161 (R): CB 29.695 29.695 29.765 -0.070 RESID 161 (R): H 7.712 7.712 7.663 0.049 RESID 162 (T): N 115.756 115.756 114.799 0.957 RESID 162 (T): HA 3.820 3.820 4.305 -0.485 RESID 162 (T): C 173.611 173.611 176.542 -2.931 RESID 162 (T): CA 66.867 66.867 65.536 1.331 RESID 162 (T): CB 68.815 68.815 69.164 -0.349 RESID 162 (T): H 7.891 7.891 7.935 -0.044 RESID 163 (V): N 118.971 118.971 123.110 -4.139 RESID 163 (V): HA 3.538 3.538 3.802 -0.264 RESID 163 (V): C 174.644 174.644 176.737 -2.093 RESID 163 (V): CA 65.928 65.928 65.380 0.548 RESID 163 (V): CB 31.644 31.644 31.112 0.532 RESID 163 (V): H 8.151 8.151 7.658 0.493 RESID 164 (Q): N 116.280 116.280 115.666 0.614 RESID 164 (Q): HA 3.791 3.791 4.214 -0.423 RESID 164 (Q): C 174.600 174.600 176.479 -1.879 RESID 164 (Q): CA 58.194 58.194 57.485 0.709 RESID 164 (Q): CB 28.641 28.641 28.437 0.204 RESID 164 (Q): H 8.198 8.198 7.596 0.602 RESID 165 (Q): N 114.153 114.153 116.603 -2.450 RESID 165 (Q): HA 4.075 4.075 4.325 -0.250 RESID 165 (Q): C 173.327 173.327 176.033 -2.706 RESID 165 (Q): CA 55.807 55.807 54.954 0.853 RESID 165 (Q): CB 29.171 29.171 29.247 -0.076 RESID 165 (Q): H 7.181 7.181 7.691 -0.510 RESID 166 (I): N 125.188 125.188 123.198 1.990 RESID 166 (I): HA 3.475 3.475 3.805 -0.330 RESID 166 (I): C 171.731 171.731 174.571 -2.840 RESID 166 (I): CA 60.504 60.504 59.492 1.012 RESID 166 (I): CB 37.676 37.676 37.507 0.169 RESID 166 (I): H 7.295 7.295 7.014 0.281 RESID 167 (P): HA 4.065 4.065 4.311 -0.246 RESID 167 (P): C 172.846 172.846 177.135 -4.289 RESID 167 (P): CA 64.504 64.504 64.091 0.413 RESID 167 (P): CB 31.753 31.753 31.768 -0.015 RESID 168 (G): N 108.505 108.505 111.093 -2.588 RESID 168 (G): C 171.852 171.852 175.259 -3.407 RESID 168 (G): CA 45.089 45.089 45.240 -0.151 RESID 168 (G): H 8.167 8.167 8.147 0.020 RESID 169 (V): N 120.690 120.690 122.199 -1.509 RESID 169 (V): HA 3.813 3.813 3.855 -0.042 RESID 169 (V): C 173.601 173.601 175.882 -2.281 RESID 169 (V): CA 64.821 64.821 65.100 -0.280 RESID 169 (V): CB 30.891 30.891 32.562 -1.671 RESID 169 (V): H 7.752 7.752 7.742 0.010 RESID 170 (G): N 106.148 106.148 105.136 1.012 RESID 170 (G): C 171.139 171.139 172.538 -1.399 RESID 170 (G): CA 45.086 45.086 44.621 0.465 RESID 170 (G): H 7.621 7.621 7.520 0.101 RESID 171 (K): N 116.745 116.745 121.293 -4.548 RESID 171 (K): HA 3.919 3.919 4.177 -0.258 RESID 171 (K): C 175.899 175.899 177.149 -1.250 RESID 171 (K): CA 59.123 59.123 57.030 2.093 RESID 171 (K): CB 33.035 33.035 32.782 0.253 RESID 171 (K): H 8.447 8.447 8.092 0.355 RESID 172 (V): N 118.206 118.206 119.857 -1.651 RESID 172 (V): HA 3.846 3.846 4.009 -0.163 RESID 172 (V): C 175.282 175.282 177.109 -1.827 RESID 172 (V): CA 65.146 65.146 64.218 0.928 RESID 172 (V): CB 31.895 31.895 31.666 0.229 RESID 172 (V): H 8.332 8.332 7.682 0.650 RESID 173 (K): N 115.136 115.136 119.413 -4.277 RESID 173 (K): HA 4.263 4.263 4.332 -0.069 RESID 173 (K): C 174.708 174.708 177.839 -3.131 RESID 173 (K): CA 57.231 57.231 56.546 0.685 RESID 173 (K): CB 33.157 33.157 32.617 0.540 RESID 173 (K): H 7.577 7.577 8.096 -0.519 RESID 174 (A): N 120.521 120.521 123.262 -2.741 RESID 174 (A): HA 3.891 3.891 4.246 -0.355 RESID 174 (A): C 172.263 172.263 176.791 -4.528 RESID 174 (A): CA 57.246 57.246 56.183 1.063 RESID 174 (A): CB 16.818 16.818 16.612 0.206 RESID 174 (A): H 7.343 7.343 8.443 -1.100 RESID 175 (P): HA 4.139 4.139 4.226 -0.087 RESID 175 (P): C 176.337 176.337 178.075 -1.738 RESID 175 (P): CA 65.832 65.832 65.556 0.276 RESID 175 (P): CB 31.012 31.012 31.234 -0.222 RESID 176 (L): N 116.309 116.309 117.980 -1.671 RESID 176 (L): HA 4.033 4.033 4.451 -0.418 RESID 176 (L): C 177.160 177.160 179.296 -2.136 RESID 176 (L): CA 57.268 57.268 57.096 0.172 RESID 176 (L): CB 41.489 41.489 41.907 -0.418 RESID 176 (L): H 6.713 6.713 7.399 -0.686 RESID 177 (L): N 118.755 118.755 120.111 -1.356 RESID 177 (L): HA 4.062 4.062 4.116 -0.054 RESID 177 (L): C 175.631 175.631 178.756 -3.125 RESID 177 (L): CA 57.865 57.865 58.137 -0.272 RESID 177 (L): CB 42.542 42.542 41.802 0.740 RESID 177 (L): H 7.660 7.660 8.366 -0.706 RESID 178 (L): N 117.692 117.692 116.148 1.544 RESID 178 (L): HA 4.134 4.134 4.442 -0.308 RESID 178 (L): C 175.473 175.473 178.038 -2.565 RESID 178 (L): CA 56.561 56.561 56.088 0.473 RESID 178 (L): CB 41.530 41.530 41.265 0.265 RESID 178 (L): H 7.764 7.764 8.318 -0.554 RESID 179 (Q): N 116.247 116.247 115.912 0.335 RESID 179 (Q): HA 3.927 3.927 4.252 -0.325 RESID 179 (Q): C 174.539 174.539 176.778 -2.239 RESID 179 (Q): CA 58.155 58.155 57.210 0.945 RESID 179 (Q): CB 28.664 28.664 29.123 -0.459 RESID 179 (Q): H 7.400 7.400 7.604 -0.204 RESID 180 (K): N 116.455 116.455 118.548 -2.093 RESID 180 (K): HA 3.929 3.929 4.275 -0.346 RESID 180 (K): C 172.875 172.875 176.500 -3.625 RESID 180 (K): CA 56.402 56.402 56.574 -0.172 RESID 180 (K): CB 33.473 33.473 34.152 -0.679 RESID 180 (K): H 6.811 6.811 7.631 -0.820 RESID 181 (F): N 117.211 117.211 120.002 -2.791 RESID 181 (F): HA 4.876 4.876 4.915 -0.039 RESID 181 (F): C 169.426 169.426 174.448 -5.022 RESID 181 (F): CA 53.706 53.706 55.642 -1.936 RESID 181 (F): CB 39.639 39.639 38.744 0.895 RESID 181 (F): H 8.188 8.188 8.387 -0.199 RESID 182 (P): HA 4.725 4.725 4.387 0.338 RESID 182 (P): C 173.784 173.784 176.375 -2.591 RESID 182 (P): CA 64.786 64.786 64.551 0.235 RESID 182 (P): CB 31.535 31.535 32.075 -0.540 RESID 183 (S): N 111.938 111.938 110.285 1.653 RESID 183 (S): HA 4.713 4.713 4.732 -0.019 RESID 183 (S): C 171.493 171.493 174.090 -2.597 RESID 183 (S): CA 56.596 56.596 56.965 -0.369 RESID 183 (S): CB 66.911 66.911 65.564 1.347 RESID 183 (S): H 7.600 7.600 7.570 0.030 RESID 184 (I): N 122.582 122.582 120.976 1.606 RESID 184 (I): HA 3.721 3.721 3.809 -0.088 RESID 184 (I): C 175.198 175.198 176.804 -1.606 RESID 184 (I): CA 63.370 63.370 64.600 -1.230 RESID 184 (I): CB 37.080 37.080 37.252 -0.172 RESID 184 (I): H 9.208 9.208 8.702 0.506 RESID 185 (Q): N 121.937 121.937 120.126 1.811 RESID 185 (Q): HA 3.828 3.828 3.914 -0.086 RESID 185 (Q): C 175.550 175.550 178.022 -2.472 RESID 185 (Q): CA 59.681 59.681 59.089 0.592 RESID 185 (Q): CB 27.655 27.655 27.764 -0.108 RESID 185 (Q): H 8.658 8.658 8.550 0.108 RESID 186 (Q): N 116.878 116.878 119.400 -2.522 RESID 186 (Q): HA 4.022 4.022 4.098 -0.076 RESID 186 (Q): C 176.013 176.013 178.300 -2.287 RESID 186 (Q): CA 58.967 58.967 57.853 1.114 RESID 186 (Q): CB 29.740 29.740 28.637 1.103 RESID 186 (Q): H 7.695 7.695 7.701 -0.006 RESID 187 (L): N 120.828 120.828 121.343 -0.515 RESID 187 (L): HA 3.496 3.496 3.157 0.339 RESID 187 (L): C 174.815 174.815 179.160 -4.345 RESID 187 (L): CA 57.975 57.975 57.849 0.126 RESID 187 (L): CB 41.924 41.924 41.655 0.269 RESID 187 (L): H 8.034 8.034 7.912 0.122 RESID 188 (S): N 111.340 111.340 114.148 -2.808 RESID 188 (S): HA 3.205 3.205 4.095 -0.890 RESID 188 (S): C 171.627 171.627 176.007 -4.380 RESID 188 (S): CA 60.624 60.624 61.385 -0.760 RESID 188 (S): CB 62.962 62.962 63.085 -0.123 RESID 188 (S): H 8.082 8.082 8.119 -0.037 RESID 189 (N): N 116.522 116.522 117.830 -1.308 RESID 189 (N): HA 4.702 4.702 4.582 0.120 RESID 189 (N): C 171.873 171.873 174.687 -2.814 RESID 189 (N): CA 52.786 52.786 52.730 0.056 RESID 189 (N): CB 40.082 40.082 38.710 1.372 RESID 189 (N): H 6.988 6.988 7.375 -0.387 RESID 190 (A): N 124.523 124.523 122.139 2.384 RESID 190 (A): HA 4.172 4.172 4.342 -0.170 RESID 190 (A): C 174.825 174.825 177.471 -2.646 RESID 190 (A): CA 52.558 52.558 52.459 0.099 RESID 190 (A): CB 19.092 19.092 20.071 -0.979 RESID 190 (A): H 6.904 6.904 7.109 -0.205 RESID 191 (S): N 118.882 118.882 115.951 2.931 RESID 191 (S): HA 4.417 4.417 4.327 0.090 RESID 191 (S): C 172.472 172.472 175.874 -3.402 RESID 191 (S): CA 57.063 57.063 58.736 -1.673 RESID 191 (S): CB 65.194 65.194 63.641 1.553 RESID 191 (S): H 8.837 8.837 9.205 -0.368 RESID 192 (I): N 121.469 121.469 123.417 -1.948 RESID 192 (I): HA 3.554 3.554 3.782 -0.228 RESID 192 (I): C 175.254 175.254 178.265 -3.011 RESID 192 (I): CA 64.530 64.530 64.656 -0.126 RESID 192 (I): CB 36.929 36.929 36.860 0.069 RESID 192 (I): H 8.719 8.719 8.526 0.193 RESID 193 (G): N 106.731 106.731 106.343 0.388 RESID 193 (G): C 174.145 174.145 176.304 -2.159 RESID 193 (G): CA 46.862 46.862 46.781 0.081 RESID 193 (G): H 8.480 8.480 8.700 -0.220 RESID 194 (E): N 121.047 121.047 121.863 -0.816 RESID 194 (E): HA 4.132 4.132 4.333 -0.201 RESID 194 (E): C 177.310 177.310 178.418 -1.108 RESID 194 (E): CA 59.150 59.150 58.337 0.813 RESID 194 (E): CB 30.467 30.467 29.809 0.658 RESID 194 (E): H 7.699 7.699 7.868 -0.169 RESID 195 (L): N 119.422 119.422 119.011 0.411 RESID 195 (L): HA 4.002 4.002 4.256 -0.254 RESID 195 (L): C 177.328 177.328 178.516 -1.188 RESID 195 (L): CA 57.922 57.922 57.422 0.500 RESID 195 (L): CB 43.573 43.573 42.228 1.345 RESID 195 (L): H 8.097 8.097 8.231 -0.134 RESID 196 (E): N 121.048 121.048 120.007 1.041 RESID 196 (E): HA 3.690 3.690 4.193 -0.503 RESID 196 (E): C 175.754 175.754 179.045 -3.291 RESID 196 (E): CA 58.911 58.911 59.612 -0.701 RESID 196 (E): CB 29.121 29.121 29.511 -0.390 RESID 196 (E): H 9.227 9.227 8.337 0.890 RESID 197 (Q): N 116.225 116.225 116.905 -0.680 RESID 197 (Q): HA 4.045 4.045 4.208 -0.163 RESID 197 (Q): C 173.330 173.330 177.128 -3.798 RESID 197 (Q): CA 58.040 58.040 58.407 -0.367 RESID 197 (Q): CB 28.990 28.990 28.765 0.225 RESID 197 (Q): H 7.195 7.195 7.928 -0.733 RESID 198 (V): N 114.843 114.843 113.010 1.833 RESID 198 (V): HA 4.177 4.177 4.413 -0.236 RESID 198 (V): C 174.247 174.247 176.505 -2.258 RESID 198 (V): CA 63.886 63.886 63.283 0.603 RESID 198 (V): CB 33.828 33.828 34.253 -0.425 RESID 198 (V): H 7.595 7.595 7.588 0.007 RESID 199 (V): N 106.257 106.257 116.982 -10.725 RESID 199 (V): HA 4.682 4.682 4.580 0.102 RESID 199 (V): C 173.590 173.590 176.299 -2.709 RESID 199 (V): CA 60.622 60.622 61.924 -1.302 RESID 199 (V): CB 34.026 34.026 33.556 0.470 RESID 199 (V): H 7.741 7.741 8.204 -0.463 RESID 200 (G): N 111.054 111.054 106.423 4.631 RESID 200 (G): C 170.792 170.792 173.740 -2.948 RESID 200 (G): CA 44.883 44.883 45.065 -0.181 RESID 200 (G): H 8.120 8.120 7.463 0.657 RESID 201 (Q): N 119.321 119.321 120.726 -1.405 RESID 201 (Q): HA 3.742 3.742 4.032 -0.290 RESID 201 (Q): C 174.447 174.447 177.698 -3.251 RESID 201 (Q): CA 60.615 60.615 58.433 2.182 RESID 201 (Q): CB 29.192 29.192 28.721 0.471 RESID 201 (Q): H 8.661 8.661 8.865 -0.204 RESID 202 (A): N 121.961 121.961 121.902 0.059 RESID 202 (A): HA 4.086 4.086 4.348 -0.262 RESID 202 (A): C 178.658 178.658 179.487 -0.829 RESID 202 (A): CA 55.675 55.675 54.786 0.889 RESID 202 (A): CB 18.003 18.003 17.920 0.083 RESID 202 (A): H 8.447 8.447 8.628 -0.181 RESID 203 (V): N 118.956 118.956 119.262 -0.306 RESID 203 (V): HA 3.761 3.761 3.691 0.070 RESID 203 (V): C 175.289 175.289 177.708 -2.419 RESID 203 (V): CA 65.398 65.398 65.376 0.022 RESID 203 (V): CB 31.051 31.051 31.343 -0.292 RESID 203 (V): H 8.540 8.540 7.687 0.853 RESID 204 (A): N 122.844 122.844 122.602 0.242 RESID 204 (A): HA 3.738 3.738 3.932 -0.194 RESID 204 (A): C 176.373 176.373 179.809 -3.436 RESID 204 (A): CA 56.002 56.002 55.558 0.444 RESID 204 (A): CB 20.101 20.101 18.066 2.035 RESID 204 (A): H 8.025 8.025 8.279 -0.254 RESID 205 (Q): N 114.385 114.385 117.663 -3.278 RESID 205 (Q): HA 3.907 3.907 3.860 0.047 RESID 205 (Q): C 176.477 176.477 178.717 -2.240 RESID 205 (Q): CA 59.128 59.128 59.396 -0.268 RESID 205 (Q): CB 28.032 28.032 28.723 -0.691 RESID 205 (Q): H 7.824 7.824 8.564 -0.740 RESID 206 (Q): N 119.529 119.529 118.907 0.622 RESID 206 (Q): HA 4.093 4.093 4.131 -0.038 RESID 206 (Q): C 176.612 176.612 178.626 -2.014 RESID 206 (Q): CA 59.089 59.089 58.432 0.657 RESID 206 (Q): CB 28.639 28.639 28.392 0.247 RESID 206 (Q): H 7.467 7.467 7.636 -0.169 RESID 207 (I): N 121.512 121.512 121.514 -0.002 RESID 207 (I): HA 3.576 3.576 3.586 -0.010 RESID 207 (I): C 174.200 174.200 177.828 -3.628 RESID 207 (I): CA 65.601 65.601 65.870 -0.269 RESID 207 (I): CB 38.245 38.245 38.104 0.141 RESID 207 (I): H 8.548 8.548 8.188 0.360 RESID 208 (H): N 117.504 117.504 119.198 -1.694 RESID 208 (H): HA 4.389 4.389 3.753 0.636 RESID 208 (H): C 175.924 175.924 177.014 -1.090 RESID 208 (H): CA 60.063 60.063 59.378 0.685 RESID 208 (H): CB 29.758 29.758 30.333 -0.575 RESID 208 (H): H 8.305 8.305 8.516 -0.211 RESID 209 (A): N 120.769 120.769 121.874 -1.105 RESID 209 (A): HA 3.990 3.990 3.907 0.083 RESID 209 (A): C 176.760 176.760 178.852 -2.092 RESID 209 (A): CA 54.878 54.878 54.666 0.212 RESID 209 (A): CB 18.149 18.149 17.690 0.459 RESID 209 (A): H 8.244 8.244 8.488 -0.244 RESID 210 (F): N 119.492 119.492 118.877 0.615 RESID 210 (F): HA 4.009 4.009 4.040 -0.031 RESID 210 (F): C 174.749 174.749 175.340 -0.591 RESID 210 (F): CA 61.281 61.281 61.573 -0.292 RESID 210 (F): CB 39.234 39.234 39.315 -0.080 RESID 210 (F): H 7.903 7.903 7.492 0.411 RESID 211 (F): N 113.158 113.158 110.494 2.664 RESID 211 (F): HA 4.376 4.376 4.527 -0.151 RESID 211 (F): C 173.560 173.560 176.241 -2.681 RESID 211 (F): CA 60.418 60.418 57.043 3.375 RESID 211 (F): CB 39.638 39.638 38.569 1.069 RESID 211 (F): H 7.491 7.491 6.835 0.656 RESID 212 (T): N 111.345 111.345 115.589 -4.244 RESID 212 (T): HA 4.322 4.322 4.286 0.036 RESID 212 (T): C 171.555 171.555 175.469 -3.914 RESID 212 (T): CA 62.668 62.668 64.718 -2.050 RESID 212 (T): CB 69.933 69.933 69.142 0.790 RESID 212 (T): H 7.543 7.543 7.115 0.428 RESID 213 (Q): N 123.165 123.165 120.788 2.377 RESID 213 (Q): HA 4.547 4.547 4.525 0.022 RESID 213 (Q): C 170.915 170.915 173.980 -3.065 RESID 213 (Q): CA 53.866 53.866 53.705 0.161 RESID 213 (Q): CB 28.679 28.679 28.522 0.157 RESID 213 (Q): H 7.684 7.684 7.726 -0.042 RESID 214 (P): HA 4.330 4.330 4.185 0.145 RESID 214 (P): C 173.308 173.308 176.223 -2.915 RESID 214 (P): CA 63.434 63.434 63.497 -0.063 RESID 214 (P): CB 31.934 31.934 32.358 -0.424 N HA C CA CB H RESID 134 (M): 0.542 -0.171 -2.226 0.978 0.008 0.283 RESID 135 (L): -6.002 -0.483 -1.497 0.961 -1.009 -0.395 RESID 136 (V): -6.419 0.108 -2.869 -0.460 0.324 -0.438 RESID 137 (P): ----- -0.134 -1.886 0.419 -0.364 ----- RESID 138 (R): -1.046 -0.408 -2.023 1.241 0.944 -0.094 RESID 139 (G): -0.065 ----- -2.835 0.394 ----- 0.195 RESID 140 (S): -1.402 ----- -3.155 -0.127 -0.129 -0.223 RESID 141 (S): 5.362 -0.270 -1.869 0.879 -0.393 0.048 RESID 142 (K): -1.392 -0.224 -2.405 0.085 -0.423 -0.201 RESID 143 (N): -1.002 -0.100 -2.077 -0.092 0.195 -0.316 RESID 144 (P): ----- -0.102 -1.797 0.688 0.443 ----- RESID 145 (L): -4.455 -0.118 -2.321 0.757 -0.799 0.134 RESID 146 (L): 0.817 0.093 -2.036 -0.457 0.133 0.233 RESID 147 (G): -4.363 ----- -1.211 0.734 ----- 0.071 RESID 148 (K): 0.062 ----- ----- 0.477 0.145 -0.330 RESID 149 (K): -3.012 -0.149 -2.080 1.361 0.006 -0.048 RESID 150 (R): -3.233 -0.081 -2.528 0.417 0.815 -0.413 RESID 151 (A): -4.355 -0.426 -1.495 1.204 -0.503 -0.323 RESID 152 (L): -4.954 -0.309 -1.402 1.344 -0.047 -0.489 RESID 153 (L): -4.069 -0.376 -1.728 1.131 -1.177 -0.331 RESID 154 (L): -3.606 -0.337 -2.221 0.022 0.528 -0.232 RESID 155 (S): -4.821 -0.225 -3.076 0.721 -1.073 -0.157 RESID 156 (E): -2.495 -0.070 -3.530 0.683 -0.827 -0.230 RESID 157 (P): ----- -0.034 -1.970 -0.017 -0.292 ----- RESID 158 (S): 0.497 -0.222 -1.557 2.252 -0.441 0.269 RESID 159 (L): -1.679 -0.338 -2.934 1.909 -1.161 -0.400 RESID 160 (L): 3.355 -0.346 -2.917 1.407 0.394 -0.067 RESID 161 (R): -0.685 -0.236 -1.702 0.633 -0.070 0.049 RESID 162 (T): 0.957 -0.485 -2.931 1.331 -0.349 -0.044 RESID 163 (V): -4.139 -0.264 -2.093 0.548 0.532 0.493 RESID 164 (Q): 0.614 -0.423 -1.879 0.709 0.204 0.602 RESID 165 (Q): -2.450 -0.250 -2.706 0.853 -0.076 -0.510 RESID 166 (I): 1.990 -0.330 -2.840 1.012 0.169 0.281 RESID 167 (P): ----- -0.246 -4.289 0.413 -0.015 ----- RESID 168 (G): -2.588 ----- -3.407 -0.151 ----- 0.020 RESID 169 (V): -1.509 -0.042 -2.281 -0.280 -1.671 0.010 RESID 170 (G): 1.012 ----- -1.399 0.465 ----- 0.101 RESID 171 (K): -4.548 -0.258 -1.250 2.093 0.253 0.355 RESID 172 (V): -1.651 -0.163 -1.827 0.928 0.229 0.650 RESID 173 (K): -4.277 -0.069 -3.131 0.685 0.540 -0.519 RESID 174 (A): -2.741 -0.355 -4.528 1.063 0.206 -1.100 RESID 175 (P): ----- -0.087 -1.738 0.276 -0.222 ----- RESID 176 (L): -1.671 -0.418 -2.136 0.172 -0.418 -0.686 RESID 177 (L): -1.356 -0.054 -3.125 -0.272 0.740 -0.706 RESID 178 (L): 1.544 -0.308 -2.565 0.473 0.265 -0.554 RESID 179 (Q): 0.335 -0.325 -2.239 0.945 -0.459 -0.204 RESID 180 (K): -2.093 -0.346 -3.625 -0.172 -0.679 -0.820 RESID 181 (F): -2.791 -0.039 -5.022 -1.936 0.895 -0.199 RESID 182 (P): ----- 0.338 -2.591 0.235 -0.540 ----- RESID 183 (S): 1.653 -0.019 -2.597 -0.369 1.347 0.030 RESID 184 (I): 1.606 -0.088 -1.606 -1.230 -0.172 0.506 RESID 185 (Q): 1.811 -0.086 -2.472 0.592 -0.108 0.108 RESID 186 (Q): -2.522 -0.076 -2.287 1.114 1.103 -0.006 RESID 187 (L): -0.515 0.339 -4.345 0.126 0.269 0.122 RESID 188 (S): -2.808 -0.890 -4.380 -0.760 -0.123 -0.037 RESID 189 (N): -1.308 0.120 -2.814 0.056 1.372 -0.387 RESID 190 (A): 2.384 -0.170 -2.646 0.099 -0.979 -0.205 RESID 191 (S): 2.931 0.090 -3.402 -1.673 1.553 -0.368 RESID 192 (I): -1.948 -0.228 -3.011 -0.126 0.069 0.193 RESID 193 (G): 0.388 ----- -2.159 0.081 ----- -0.220 RESID 194 (E): -0.816 -0.201 -1.108 0.813 0.658 -0.169 RESID 195 (L): 0.411 -0.254 -1.188 0.500 1.345 -0.134 RESID 196 (E): 1.041 -0.503 -3.291 -0.701 -0.390 0.890 RESID 197 (Q): -0.680 -0.163 -3.798 -0.367 0.225 -0.733 RESID 198 (V): 1.833 -0.236 -2.258 0.603 -0.425 0.007 RESID 199 (V): -10.725 0.102 -2.709 -1.302 0.470 -0.463 RESID 200 (G): 4.631 ----- -2.948 -0.181 ----- 0.657 RESID 201 (Q): -1.405 -0.290 -3.251 2.182 0.471 -0.204 RESID 202 (A): 0.059 -0.262 -0.829 0.889 0.083 -0.181 RESID 203 (V): -0.306 0.070 -2.419 0.022 -0.292 0.853 RESID 204 (A): 0.242 -0.194 -3.436 0.444 2.035 -0.254 RESID 205 (Q): -3.278 0.047 -2.240 -0.268 -0.691 -0.740 RESID 206 (Q): 0.622 -0.038 -2.014 0.657 0.247 -0.169 RESID 207 (I): -0.002 -0.010 -3.628 -0.269 0.141 0.360 RESID 208 (H): -1.694 0.636 -1.090 0.685 -0.575 -0.211 RESID 209 (A): -1.105 0.083 -2.092 0.212 0.459 -0.244 RESID 210 (F): 0.615 -0.031 -0.591 -0.292 -0.080 0.411 RESID 211 (F): 2.664 -0.151 -2.681 3.375 1.069 0.656 RESID 212 (T): -4.244 0.036 -3.914 -2.050 0.790 0.428 RESID 213 (Q): 2.377 0.022 -3.065 0.161 0.157 -0.042 RESID 214 (P): ----- 0.145 -2.915 -0.063 -0.424 ----- DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 74 Average Difference: 1.106 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 86 Average Difference: 0.125 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 2.643 ppm Count: 81 Average Difference: 2.489 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 82 Average Difference: -0.366 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.679 ppm Count: 76 Average Difference: -0.066 +/- 0.680 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 74 Average Difference: 0.078 +/- 0.398 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.490 0.059 RESID 133 (H): C 172.275 172.275 175.252 -2.977 RESID 133 (H): CA 56.202 56.202 57.420 -1.218 RESID 133 (H): CB 30.294 30.294 30.508 -0.213 RESID 134 (M): N 120.816 120.816 118.745 2.071 RESID 134 (M): HA 4.357 4.357 4.630 -0.273 RESID 134 (M): C 172.968 172.968 175.320 -2.352 RESID 134 (M): CA 55.497 55.497 54.831 0.666 RESID 134 (M): CB 32.805 32.805 33.155 -0.350 RESID 134 (M): H 8.098 8.098 7.634 0.464 RESID 135 (L): N 123.498 123.498 126.412 -2.914 RESID 135 (L): HA 4.321 4.321 4.685 -0.364 RESID 135 (L): C 174.116 174.116 176.344 -2.228 RESID 135 (L): CA 55.163 55.163 54.110 1.053 RESID 135 (L): CB 42.265 42.265 42.336 -0.071 RESID 135 (L): H 8.193 8.193 8.561 -0.368 RESID 136 (V): N 122.469 122.469 127.049 -4.580 RESID 136 (V): HA 4.369 4.369 4.283 0.086 RESID 136 (V): C 171.506 171.506 174.976 -3.470 RESID 136 (V): CA 59.696 59.696 60.120 -0.424 RESID 136 (V): CB 32.731 32.731 32.008 0.723 RESID 136 (V): H 8.018 8.018 8.490 -0.472 RESID 137 (P): HA 4.358 4.358 4.576 -0.218 RESID 137 (P): C 174.241 174.241 176.129 -1.888 RESID 137 (P): CA 63.031 63.031 62.749 0.282 RESID 137 (P): CB 31.916 31.916 32.262 -0.346 RESID 138 (R): N 121.990 121.990 124.664 -2.674 RESID 138 (R): HA 4.247 4.247 4.394 -0.147 RESID 138 (R): C 174.361 174.361 176.632 -2.271 RESID 138 (R): CA 56.496 56.496 56.843 -0.347 RESID 138 (R): CB 30.731 30.731 30.655 0.076 RESID 138 (R): H 8.449 8.449 8.840 -0.391 RESID 139 (G): N 110.513 110.513 107.479 3.034 RESID 139 (G): C 171.411 171.411 173.537 -2.126 RESID 139 (G): CA 45.260 45.260 44.890 0.370 RESID 139 (G): H 8.485 8.485 8.278 0.207 RESID 140 (S): N 115.549 115.549 117.236 -1.687 RESID 140 (S): C 171.654 171.654 173.601 -1.947 RESID 140 (S): CA 58.455 58.455 58.427 0.028 RESID 140 (S): CB 64.052 64.052 64.678 -0.626 RESID 140 (S): H 8.156 8.156 8.057 0.099 RESID 141 (S): N 123.689 123.689 119.390 4.299 RESID 141 (S): HA 4.311 4.311 4.638 -0.327 RESID 141 (S): C 172.089 172.089 174.110 -2.021 RESID 141 (S): CA 58.751 58.751 58.760 -0.009 RESID 141 (S): CB 63.675 63.675 64.104 -0.429 RESID 141 (S): H 8.276 8.276 8.410 -0.134 RESID 142 (K): N 122.762 122.762 123.102 -0.340 RESID 142 (K): HA 4.281 4.281 4.546 -0.265 RESID 142 (K): C 173.230 173.230 176.345 -3.115 RESID 142 (K): CA 56.080 56.080 56.144 -0.064 RESID 142 (K): CB 32.971 32.971 32.596 0.376 RESID 142 (K): H 8.255 8.255 8.597 -0.342 RESID 143 (N): N 120.224 120.224 120.338 -0.114 RESID 143 (N): HA 4.901 4.901 5.027 -0.126 RESID 143 (N): C 171.174 171.174 172.745 -1.571 RESID 143 (N): CA 51.156 51.156 51.801 -0.645 RESID 143 (N): CB 38.944 38.944 40.277 -1.333 RESID 143 (N): H 8.251 8.251 7.588 0.663 RESID 144 (P): HA 4.359 4.359 4.391 -0.032 RESID 144 (P): C 174.460 174.460 175.812 -1.352 RESID 144 (P): CA 63.616 63.616 63.536 0.080 RESID 144 (P): CB 31.988 31.988 31.977 0.011 RESID 145 (L): N 120.059 120.059 125.800 -5.741 RESID 145 (L): HA 4.232 4.232 4.502 -0.270 RESID 145 (L): C 174.882 174.882 175.891 -1.009 RESID 145 (L): CA 55.496 55.496 55.792 -0.296 RESID 145 (L): CB 41.789 41.789 43.285 -1.496 RESID 145 (L): H 8.132 8.132 8.245 -0.113 RESID 146 (L): N 121.075 121.075 119.063 2.012 RESID 146 (L): HA 4.275 4.275 4.890 -0.615 RESID 146 (L): C 175.130 175.130 176.940 -1.810 RESID 146 (L): CA 55.386 55.386 53.868 1.518 RESID 146 (L): CB 42.294 42.294 42.578 -0.284 RESID 146 (L): H 7.768 7.768 8.211 -0.443 RESID 147 (G): N 109.343 109.343 107.771 1.572 RESID 147 (G): C 171.604 171.604 172.943 -1.339 RESID 147 (G): CA 45.416 45.416 44.781 0.636 RESID 147 (G): H 8.241 8.241 8.261 -0.020 RESID 148 (K): N 120.898 120.898 121.533 -0.635 RESID 148 (K): CA 56.539 56.539 55.828 0.711 RESID 148 (K): CB 32.892 32.892 34.026 -1.133 RESID 148 (K): H 8.080 8.080 8.239 -0.159 RESID 149 (K): N 121.952 121.952 122.551 -0.599 RESID 149 (K): HA 4.226 4.226 4.295 -0.069 RESID 149 (K): C 174.134 174.134 176.824 -2.690 RESID 149 (K): CA 56.672 56.672 56.236 0.436 RESID 149 (K): CB 32.888 32.888 33.012 -0.124 RESID 149 (K): H 8.278 8.278 8.493 -0.215 RESID 150 (R): N 122.068 122.068 124.445 -2.377 RESID 150 (R): HA 4.194 4.194 4.315 -0.121 RESID 150 (R): C 173.380 173.380 175.937 -2.557 RESID 150 (R): CA 56.557 56.557 55.006 1.551 RESID 150 (R): CB 30.691 30.691 29.448 1.243 RESID 150 (R): H 8.267 8.267 8.552 -0.285 RESID 151 (A): N 124.570 124.570 129.674 -5.104 RESID 151 (A): HA 4.215 4.215 4.152 0.063 RESID 151 (A): C 175.013 175.013 176.673 -1.660 RESID 151 (A): CA 52.718 52.718 53.037 -0.319 RESID 151 (A): CB 19.103 19.103 19.319 -0.216 RESID 151 (A): H 8.233 8.233 8.187 0.046 RESID 152 (L): N 121.127 121.127 125.812 -4.685 RESID 152 (L): HA 4.271 4.271 4.595 -0.324 RESID 152 (L): C 174.537 174.537 175.373 -0.836 RESID 152 (L): CA 55.483 55.483 54.947 0.536 RESID 152 (L): CB 42.316 42.316 42.864 -0.548 RESID 152 (L): H 8.074 8.074 8.205 -0.131 RESID 153 (L): N 122.758 122.758 123.363 -0.605 RESID 153 (L): HA 4.259 4.259 4.855 -0.596 RESID 153 (L): C 174.440 174.440 175.751 -1.311 RESID 153 (L): CA 55.333 55.333 53.288 2.045 RESID 153 (L): CB 42.213 42.213 44.695 -2.482 RESID 153 (L): H 8.120 8.120 8.534 -0.414 RESID 154 (L): N 122.436 122.436 123.579 -1.143 RESID 154 (L): HA 4.335 4.335 4.500 -0.165 RESID 154 (L): C 174.442 174.442 175.680 -1.238 RESID 154 (L): CA 55.120 55.120 55.128 -0.008 RESID 154 (L): CB 42.321 42.321 40.572 1.749 RESID 154 (L): H 8.113 8.113 8.605 -0.492 RESID 155 (S): N 115.934 115.934 122.715 -6.781 RESID 155 (S): HA 4.394 4.394 4.658 -0.264 RESID 155 (S): C 171.305 171.305 174.168 -2.863 RESID 155 (S): CA 58.354 58.354 57.757 0.597 RESID 155 (S): CB 63.907 63.907 63.677 0.230 RESID 155 (S): H 8.085 8.085 8.270 -0.185 RESID 156 (E): N 123.889 123.889 125.477 -1.588 RESID 156 (E): HA 4.524 4.524 4.743 -0.219 RESID 156 (E): C 172.238 172.238 174.405 -2.167 RESID 156 (E): CA 54.405 54.405 53.323 1.082 RESID 156 (E): CB 29.734 29.734 29.774 -0.040 RESID 156 (E): H 8.300 8.300 8.194 0.106 RESID 157 (P): HA 4.367 4.367 4.383 -0.016 RESID 157 (P): C 175.106 175.106 175.878 -0.772 RESID 157 (P): CA 63.568 63.568 63.886 -0.318 RESID 157 (P): CB 32.072 32.072 31.320 0.752 RESID 158 (S): N 115.276 115.276 118.584 -3.308 RESID 158 (S): HA 4.341 4.341 4.614 -0.273 RESID 158 (S): C 173.174 173.174 173.914 -0.740 RESID 158 (S): CA 59.035 59.035 58.191 0.843 RESID 158 (S): CB 63.401 63.401 63.728 -0.327 RESID 158 (S): H 8.356 8.356 8.110 0.246 RESID 159 (L): N 126.925 126.925 127.745 -0.820 RESID 159 (L): HA 4.164 4.164 4.521 -0.357 RESID 159 (L): C 175.170 175.170 177.892 -2.722 RESID 159 (L): CA 57.937 57.937 55.920 2.017 RESID 159 (L): CB 41.640 41.640 43.196 -1.556 RESID 159 (L): H 8.412 8.412 8.754 -0.342 RESID 160 (L): N 118.775 118.775 116.067 2.708 RESID 160 (L): HA 3.833 3.833 3.981 -0.148 RESID 160 (L): C 175.413 175.413 178.057 -2.644 RESID 160 (L): CA 58.492 58.492 57.446 1.046 RESID 160 (L): CB 41.447 41.447 41.002 0.445 RESID 160 (L): H 7.981 7.981 7.888 0.093 RESID 161 (R): N 117.104 117.104 118.005 -0.901 RESID 161 (R): HA 3.909 3.909 4.102 -0.193 RESID 161 (R): C 175.815 175.815 177.481 -1.666 RESID 161 (R): CA 59.036 59.036 58.711 0.325 RESID 161 (R): CB 29.695 29.695 29.486 0.209 RESID 161 (R): H 7.712 7.712 8.038 -0.326 RESID 162 (T): N 115.756 115.756 115.021 0.735 RESID 162 (T): HA 3.820 3.820 4.316 -0.496 RESID 162 (T): C 173.611 173.611 176.503 -2.892 RESID 162 (T): CA 66.867 66.867 65.369 1.498 RESID 162 (T): CB 68.815 68.815 69.252 -0.437 RESID 162 (T): H 7.891 7.891 7.657 0.234 RESID 163 (V): N 118.971 118.971 123.039 -4.068 RESID 163 (V): HA 3.538 3.538 3.544 -0.006 RESID 163 (V): C 174.644 174.644 176.616 -1.972 RESID 163 (V): CA 65.928 65.928 65.650 0.278 RESID 163 (V): CB 31.644 31.644 31.425 0.219 RESID 163 (V): H 8.151 8.151 8.318 -0.167 RESID 164 (Q): N 116.280 116.280 114.984 1.296 RESID 164 (Q): HA 3.791 3.791 4.208 -0.417 RESID 164 (Q): C 174.600 174.600 176.275 -1.675 RESID 164 (Q): CA 58.194 58.194 56.988 1.206 RESID 164 (Q): CB 28.641 28.641 28.694 -0.053 RESID 164 (Q): H 8.198 8.198 7.542 0.656 RESID 165 (Q): N 114.153 114.153 116.708 -2.555 RESID 165 (Q): HA 4.075 4.075 4.354 -0.279 RESID 165 (Q): C 173.327 173.327 175.959 -2.632 RESID 165 (Q): CA 55.807 55.807 55.022 0.785 RESID 165 (Q): CB 29.171 29.171 29.415 -0.244 RESID 165 (Q): H 7.181 7.181 7.687 -0.506 RESID 166 (I): N 125.188 125.188 123.313 1.875 RESID 166 (I): HA 3.475 3.475 3.810 -0.335 RESID 166 (I): C 171.731 171.731 174.712 -2.981 RESID 166 (I): CA 60.504 60.504 59.740 0.764 RESID 166 (I): CB 37.676 37.676 37.409 0.267 RESID 166 (I): H 7.295 7.295 6.955 0.340 RESID 167 (P): HA 4.065 4.065 4.347 -0.282 RESID 167 (P): C 172.846 172.846 177.158 -4.312 RESID 167 (P): CA 64.504 64.504 63.974 0.530 RESID 167 (P): CB 31.753 31.753 31.729 0.024 RESID 168 (G): N 108.505 108.505 111.785 -3.280 RESID 168 (G): C 171.852 171.852 175.646 -3.794 RESID 168 (G): CA 45.089 45.089 45.009 0.080 RESID 168 (G): H 8.167 8.167 8.094 0.073 RESID 169 (V): N 120.690 120.690 122.304 -1.614 RESID 169 (V): HA 3.813 3.813 3.728 0.085 RESID 169 (V): C 173.601 173.601 176.525 -2.924 RESID 169 (V): CA 64.821 64.821 65.526 -0.705 RESID 169 (V): CB 30.891 30.891 32.086 -1.195 RESID 169 (V): H 7.752 7.752 7.614 0.138 RESID 170 (G): N 106.148 106.148 103.723 2.425 RESID 170 (G): C 171.139 171.139 174.544 -3.405 RESID 170 (G): CA 45.086 45.086 44.765 0.321 RESID 170 (G): H 7.621 7.621 8.057 -0.436 RESID 171 (K): N 116.745 116.745 122.103 -5.358 RESID 171 (K): HA 3.919 3.919 4.062 -0.143 RESID 171 (K): C 175.899 175.899 177.434 -1.535 RESID 171 (K): CA 59.123 59.123 57.842 1.282 RESID 171 (K): CB 33.035 33.035 32.444 0.591 RESID 171 (K): H 8.447 8.447 8.539 -0.092 RESID 172 (V): N 118.206 118.206 120.243 -2.037 RESID 172 (V): HA 3.846 3.846 3.880 -0.034 RESID 172 (V): C 175.282 175.282 176.851 -1.569 RESID 172 (V): CA 65.146 65.146 64.763 0.384 RESID 172 (V): CB 31.895 31.895 31.097 0.798 RESID 172 (V): H 8.332 8.332 7.876 0.456 RESID 173 (K): N 115.136 115.136 117.613 -2.477 RESID 173 (K): HA 4.263 4.263 4.345 -0.082 RESID 173 (K): C 174.708 174.708 177.476 -2.768 RESID 173 (K): CA 57.231 57.231 56.555 0.676 RESID 173 (K): CB 33.157 33.157 32.388 0.769 RESID 173 (K): H 7.577 7.577 7.897 -0.320 RESID 174 (A): N 120.521 120.521 123.966 -3.445 RESID 174 (A): HA 3.891 3.891 4.146 -0.255 RESID 174 (A): C 172.263 172.263 176.628 -4.365 RESID 174 (A): CA 57.246 57.246 56.867 0.379 RESID 174 (A): CB 16.818 16.818 16.263 0.555 RESID 174 (A): H 7.343 7.343 7.596 -0.253 RESID 175 (P): HA 4.139 4.139 4.219 -0.080 RESID 175 (P): C 176.337 176.337 178.546 -2.209 RESID 175 (P): CA 65.832 65.832 65.646 0.186 RESID 175 (P): CB 31.012 31.012 31.283 -0.271 RESID 176 (L): N 116.309 116.309 118.333 -2.024 RESID 176 (L): HA 4.033 4.033 4.130 -0.097 RESID 176 (L): C 177.160 177.160 179.115 -1.955 RESID 176 (L): CA 57.268 57.268 57.598 -0.330 RESID 176 (L): CB 41.489 41.489 41.689 -0.200 RESID 176 (L): H 6.713 6.713 7.384 -0.671 RESID 177 (L): N 118.755 118.755 120.089 -1.334 RESID 177 (L): HA 4.062 4.062 4.098 -0.036 RESID 177 (L): C 175.631 175.631 178.862 -3.231 RESID 177 (L): CA 57.865 57.865 58.312 -0.447 RESID 177 (L): CB 42.542 42.542 41.722 0.820 RESID 177 (L): H 7.660 7.660 8.536 -0.876 RESID 178 (L): N 117.692 117.692 116.315 1.377 RESID 178 (L): HA 4.134 4.134 4.631 -0.497 RESID 178 (L): C 175.473 175.473 178.477 -3.004 RESID 178 (L): CA 56.561 56.561 56.043 0.518 RESID 178 (L): CB 41.530 41.530 41.168 0.362 RESID 178 (L): H 7.764 7.764 8.280 -0.516 RESID 179 (Q): N 116.247 116.247 116.331 -0.084 RESID 179 (Q): HA 3.927 3.927 4.184 -0.257 RESID 179 (Q): C 174.539 174.539 177.154 -2.615 RESID 179 (Q): CA 58.155 58.155 57.572 0.583 RESID 179 (Q): CB 28.664 28.664 28.593 0.070 RESID 179 (Q): H 7.400 7.400 7.581 -0.181 RESID 180 (K): N 116.455 116.455 117.562 -1.107 RESID 180 (K): HA 3.929 3.929 4.146 -0.217 RESID 180 (K): C 172.875 172.875 176.178 -3.303 RESID 180 (K): CA 56.402 56.402 56.232 0.170 RESID 180 (K): CB 33.473 33.473 34.221 -0.748 RESID 180 (K): H 6.811 6.811 7.506 -0.695 RESID 181 (F): N 117.211 117.211 119.889 -2.678 RESID 181 (F): HA 4.876 4.876 4.985 -0.109 RESID 181 (F): C 169.426 169.426 174.514 -5.088 RESID 181 (F): CA 53.706 53.706 55.138 -1.432 RESID 181 (F): CB 39.639 39.639 38.523 1.116 RESID 181 (F): H 8.188 8.188 8.209 -0.021 RESID 182 (P): HA 4.725 4.725 4.355 0.370 RESID 182 (P): C 173.784 173.784 176.377 -2.593 RESID 182 (P): CA 64.786 64.786 64.558 0.228 RESID 182 (P): CB 31.535 31.535 32.068 -0.533 RESID 183 (S): N 111.938 111.938 110.209 1.729 RESID 183 (S): HA 4.713 4.713 4.714 -0.001 RESID 183 (S): C 171.493 171.493 173.944 -2.451 RESID 183 (S): CA 56.596 56.596 56.960 -0.364 RESID 183 (S): CB 66.911 66.911 65.549 1.362 RESID 183 (S): H 7.600 7.600 7.529 0.071 RESID 184 (I): N 122.582 122.582 121.952 0.630 RESID 184 (I): HA 3.721 3.721 3.860 -0.139 RESID 184 (I): C 175.198 175.198 177.181 -1.983 RESID 184 (I): CA 63.370 63.370 64.067 -0.697 RESID 184 (I): CB 37.080 37.080 37.516 -0.436 RESID 184 (I): H 9.208 9.208 8.620 0.588 RESID 185 (Q): N 121.937 121.937 119.989 1.948 RESID 185 (Q): HA 3.828 3.828 3.911 -0.083 RESID 185 (Q): C 175.550 175.550 178.280 -2.730 RESID 185 (Q): CA 59.681 59.681 59.476 0.205 RESID 185 (Q): CB 27.655 27.655 28.111 -0.456 RESID 185 (Q): H 8.658 8.658 8.453 0.205 RESID 186 (Q): N 116.878 116.878 118.933 -2.055 RESID 186 (Q): HA 4.022 4.022 4.076 -0.054 RESID 186 (Q): C 176.013 176.013 178.271 -2.258 RESID 186 (Q): CA 58.967 58.967 57.606 1.361 RESID 186 (Q): CB 29.740 29.740 28.688 1.052 RESID 186 (Q): H 7.695 7.695 7.632 0.063 RESID 187 (L): N 120.828 120.828 121.807 -0.979 RESID 187 (L): HA 3.496 3.496 3.462 0.034 RESID 187 (L): C 174.815 174.815 178.965 -4.150 RESID 187 (L): CA 57.975 57.975 57.897 0.078 RESID 187 (L): CB 41.924 41.924 41.651 0.273 RESID 187 (L): H 8.034 8.034 8.198 -0.164 RESID 188 (S): N 111.340 111.340 113.649 -2.309 RESID 188 (S): HA 3.205 3.205 4.077 -0.872 RESID 188 (S): C 171.627 171.627 175.895 -4.268 RESID 188 (S): CA 60.624 60.624 61.188 -0.564 RESID 188 (S): CB 62.962 62.962 62.772 0.190 RESID 188 (S): H 8.082 8.082 7.877 0.205 RESID 189 (N): N 116.522 116.522 118.317 -1.795 RESID 189 (N): HA 4.702 4.702 4.572 0.130 RESID 189 (N): C 171.873 171.873 174.782 -2.909 RESID 189 (N): CA 52.786 52.786 52.717 0.069 RESID 189 (N): CB 40.082 40.082 38.767 1.315 RESID 189 (N): H 6.988 6.988 7.224 -0.236 RESID 190 (A): N 124.523 124.523 122.832 1.691 RESID 190 (A): HA 4.172 4.172 4.415 -0.243 RESID 190 (A): C 174.825 174.825 176.823 -1.998 RESID 190 (A): CA 52.558 52.558 52.079 0.479 RESID 190 (A): CB 19.092 19.092 20.132 -1.040 RESID 190 (A): H 6.904 6.904 7.066 -0.162 RESID 191 (S): N 118.882 118.882 115.112 3.770 RESID 191 (S): HA 4.417 4.417 4.307 0.110 RESID 191 (S): C 172.472 172.472 176.051 -3.579 RESID 191 (S): CA 57.063 57.063 57.946 -0.883 RESID 191 (S): CB 65.194 65.194 63.874 1.320 RESID 191 (S): H 8.837 8.837 8.591 0.246 RESID 192 (I): N 121.469 121.469 124.458 -2.989 RESID 192 (I): HA 3.554 3.554 3.809 -0.255 RESID 192 (I): C 175.254 175.254 178.256 -3.002 RESID 192 (I): CA 64.530 64.530 64.328 0.202 RESID 192 (I): CB 36.929 36.929 36.946 -0.017 RESID 192 (I): H 8.719 8.719 8.545 0.174 RESID 193 (G): N 106.731 106.731 107.098 -0.367 RESID 193 (G): C 174.145 174.145 176.658 -2.513 RESID 193 (G): CA 46.862 46.862 47.093 -0.231 RESID 193 (G): H 8.480 8.480 8.667 -0.187 RESID 194 (E): N 121.047 121.047 121.944 -0.897 RESID 194 (E): HA 4.132 4.132 4.338 -0.206 RESID 194 (E): C 177.310 177.310 179.184 -1.874 RESID 194 (E): CA 59.150 59.150 58.512 0.638 RESID 194 (E): CB 30.467 30.467 29.591 0.876 RESID 194 (E): H 7.699 7.699 7.734 -0.035 RESID 195 (L): N 119.422 119.422 120.349 -0.927 RESID 195 (L): HA 4.002 4.002 4.057 -0.055 RESID 195 (L): C 177.328 177.328 178.982 -1.654 RESID 195 (L): CA 57.922 57.922 57.898 0.024 RESID 195 (L): CB 43.573 43.573 41.720 1.853 RESID 195 (L): H 8.097 8.097 8.314 -0.217 RESID 196 (E): N 121.048 121.048 119.536 1.512 RESID 196 (E): HA 3.690 3.690 4.170 -0.480 RESID 196 (E): C 175.754 175.754 179.035 -3.281 RESID 196 (E): CA 58.911 58.911 59.784 -0.873 RESID 196 (E): CB 29.121 29.121 29.282 -0.161 RESID 196 (E): H 9.227 9.227 8.273 0.954 RESID 197 (Q): N 116.225 116.225 117.714 -1.489 RESID 197 (Q): HA 4.045 4.045 4.135 -0.090 RESID 197 (Q): C 173.330 173.330 177.625 -4.295 RESID 197 (Q): CA 58.040 58.040 58.316 -0.276 RESID 197 (Q): CB 28.990 28.990 28.800 0.190 RESID 197 (Q): H 7.195 7.195 7.850 -0.655 RESID 198 (V): N 114.843 114.843 112.276 2.567 RESID 198 (V): HA 4.177 4.177 4.351 -0.174 RESID 198 (V): C 174.247 174.247 176.830 -2.583 RESID 198 (V): CA 63.886 63.886 64.066 -0.180 RESID 198 (V): CB 33.828 33.828 33.564 0.264 RESID 198 (V): H 7.595 7.595 7.560 0.035 RESID 199 (V): N 106.257 106.257 116.926 -10.669 RESID 199 (V): HA 4.682 4.682 4.418 0.264 RESID 199 (V): C 173.590 173.590 176.141 -2.551 RESID 199 (V): CA 60.622 60.622 61.462 -0.840 RESID 199 (V): CB 34.026 34.026 32.688 1.338 RESID 199 (V): H 7.741 7.741 8.461 -0.720 RESID 200 (G): N 111.054 111.054 105.765 5.289 RESID 200 (G): C 170.792 170.792 173.591 -2.799 RESID 200 (G): CA 44.883 44.883 45.526 -0.643 RESID 200 (G): H 8.120 8.120 7.489 0.631 RESID 201 (Q): N 119.321 119.321 121.991 -2.670 RESID 201 (Q): HA 3.742 3.742 3.993 -0.251 RESID 201 (Q): C 174.447 174.447 177.632 -3.185 RESID 201 (Q): CA 60.615 60.615 59.532 1.083 RESID 201 (Q): CB 29.192 29.192 28.737 0.455 RESID 201 (Q): H 8.661 8.661 8.920 -0.259 RESID 202 (A): N 121.961 121.961 121.273 0.688 RESID 202 (A): HA 4.086 4.086 4.194 -0.108 RESID 202 (A): C 178.658 178.658 179.623 -0.965 RESID 202 (A): CA 55.675 55.675 54.684 0.991 RESID 202 (A): CB 18.003 18.003 17.905 0.098 RESID 202 (A): H 8.447 8.447 8.400 0.047 RESID 203 (V): N 118.956 118.956 118.797 0.159 RESID 203 (V): HA 3.761 3.761 3.769 -0.009 RESID 203 (V): C 175.289 175.289 177.997 -2.708 RESID 203 (V): CA 65.398 65.398 65.006 0.392 RESID 203 (V): CB 31.051 31.051 31.545 -0.494 RESID 203 (V): H 8.540 8.540 7.800 0.740 RESID 204 (A): N 122.844 122.844 122.323 0.521 RESID 204 (A): HA 3.738 3.738 3.924 -0.186 RESID 204 (A): C 176.373 176.373 179.750 -3.377 RESID 204 (A): CA 56.002 56.002 55.491 0.511 RESID 204 (A): CB 20.101 20.101 18.015 2.086 RESID 204 (A): H 8.025 8.025 8.353 -0.328 RESID 205 (Q): N 114.385 114.385 117.983 -3.598 RESID 205 (Q): HA 3.907 3.907 3.892 0.015 RESID 205 (Q): C 176.477 176.477 178.728 -2.251 RESID 205 (Q): CA 59.128 59.128 59.257 -0.129 RESID 205 (Q): CB 28.032 28.032 28.300 -0.268 RESID 205 (Q): H 7.824 7.824 8.147 -0.323 RESID 206 (Q): N 119.529 119.529 118.360 1.169 RESID 206 (Q): HA 4.093 4.093 4.163 -0.070 RESID 206 (Q): C 176.612 176.612 178.895 -2.283 RESID 206 (Q): CA 59.089 59.089 58.467 0.622 RESID 206 (Q): CB 28.639 28.639 28.288 0.351 RESID 206 (Q): H 7.467 7.467 7.681 -0.213 RESID 207 (I): N 121.512 121.512 121.142 0.370 RESID 207 (I): HA 3.576 3.576 3.638 -0.062 RESID 207 (I): C 174.200 174.200 177.718 -3.518 RESID 207 (I): CA 65.601 65.601 65.529 0.071 RESID 207 (I): CB 38.245 38.245 38.148 0.097 RESID 207 (I): H 8.548 8.548 7.885 0.663 RESID 208 (H): N 117.504 117.504 119.620 -2.116 RESID 208 (H): HA 4.389 4.389 4.194 0.195 RESID 208 (H): C 175.924 175.924 177.091 -1.167 RESID 208 (H): CA 60.063 60.063 59.283 0.780 RESID 208 (H): CB 29.758 29.758 30.563 -0.805 RESID 208 (H): H 8.305 8.305 8.565 -0.260 RESID 209 (A): N 120.769 120.769 121.729 -0.960 RESID 209 (A): HA 3.990 3.990 3.908 0.082 RESID 209 (A): C 176.760 176.760 178.725 -1.965 RESID 209 (A): CA 54.878 54.878 54.622 0.256 RESID 209 (A): CB 18.149 18.149 17.637 0.512 RESID 209 (A): H 8.244 8.244 8.698 -0.454 RESID 210 (F): N 119.492 119.492 119.718 -0.226 RESID 210 (F): HA 4.009 4.009 4.033 -0.024 RESID 210 (F): C 174.749 174.749 176.015 -1.266 RESID 210 (F): CA 61.281 61.281 61.728 -0.447 RESID 210 (F): CB 39.234 39.234 39.195 0.039 RESID 210 (F): H 7.903 7.903 7.406 0.497 RESID 211 (F): N 113.158 113.158 111.785 1.373 RESID 211 (F): HA 4.376 4.376 4.653 -0.277 RESID 211 (F): C 173.560 173.560 176.418 -2.858 RESID 211 (F): CA 60.418 60.418 57.723 2.695 RESID 211 (F): CB 39.638 39.638 38.370 1.268 RESID 211 (F): H 7.491 7.491 6.988 0.503 RESID 212 (T): N 111.345 111.345 115.270 -3.925 RESID 212 (T): HA 4.322 4.322 4.160 0.162 RESID 212 (T): C 171.555 171.555 175.501 -3.946 RESID 212 (T): CA 62.668 62.668 64.957 -2.289 RESID 212 (T): CB 69.933 69.933 69.013 0.920 RESID 212 (T): H 7.543 7.543 6.902 0.641 RESID 213 (Q): N 123.165 123.165 120.957 2.208 RESID 213 (Q): HA 4.547 4.547 4.496 0.051 RESID 213 (Q): C 170.915 170.915 173.853 -2.938 RESID 213 (Q): CA 53.866 53.866 53.706 0.160 RESID 213 (Q): CB 28.679 28.679 28.700 -0.021 RESID 213 (Q): H 7.684 7.684 7.641 0.043 RESID 214 (P): HA 4.330 4.330 4.259 0.071 RESID 214 (P): C 173.308 173.308 176.113 -2.805 RESID 214 (P): CA 63.434 63.434 63.596 -0.163 RESID 214 (P): CB 31.934 31.934 31.800 0.134 N HA C CA CB H RESID 134 (M): 2.071 -0.273 -2.352 0.666 -0.350 0.464 RESID 135 (L): -2.914 -0.364 -2.228 1.053 -0.071 -0.368 RESID 136 (V): -4.580 0.086 -3.470 -0.424 0.723 -0.472 RESID 137 (P): ----- -0.218 -1.888 0.282 -0.346 ----- RESID 138 (R): -2.674 -0.147 -2.271 -0.347 0.076 -0.391 RESID 139 (G): 3.034 ----- -2.126 0.370 ----- 0.207 RESID 140 (S): -1.687 ----- -1.947 0.028 -0.626 0.099 RESID 141 (S): 4.299 -0.327 -2.021 -0.009 -0.429 -0.134 RESID 142 (K): -0.340 -0.265 -3.115 -0.064 0.376 -0.342 RESID 143 (N): -0.114 -0.126 -1.571 -0.645 -1.333 0.663 RESID 144 (P): ----- -0.032 -1.352 0.080 0.011 ----- RESID 145 (L): -5.741 -0.270 -1.009 -0.296 -1.496 -0.113 RESID 146 (L): 2.012 -0.615 -1.810 1.518 -0.284 -0.443 RESID 147 (G): 1.572 ----- -1.339 0.636 ----- -0.020 RESID 148 (K): -0.635 ----- ----- 0.711 -1.133 -0.159 RESID 149 (K): -0.599 -0.069 -2.690 0.436 -0.124 -0.215 RESID 150 (R): -2.377 -0.121 -2.557 1.551 1.243 -0.285 RESID 151 (A): -5.104 0.063 -1.660 -0.319 -0.216 0.046 RESID 152 (L): -4.685 -0.324 -0.836 0.536 -0.548 -0.131 RESID 153 (L): -0.605 -0.596 -1.311 2.045 -2.482 -0.414 RESID 154 (L): -1.143 -0.165 -1.238 -0.008 1.749 -0.492 RESID 155 (S): -6.781 -0.264 -2.863 0.597 0.230 -0.185 RESID 156 (E): -1.588 -0.219 -2.167 1.082 -0.040 0.106 RESID 157 (P): ----- -0.016 -0.772 -0.318 0.752 ----- RESID 158 (S): -3.308 -0.273 -0.740 0.843 -0.327 0.246 RESID 159 (L): -0.820 -0.357 -2.722 2.017 -1.556 -0.342 RESID 160 (L): 2.708 -0.148 -2.644 1.046 0.445 0.093 RESID 161 (R): -0.901 -0.193 -1.666 0.325 0.209 -0.326 RESID 162 (T): 0.735 -0.496 -2.892 1.498 -0.437 0.234 RESID 163 (V): -4.068 -0.006 -1.972 0.278 0.219 -0.167 RESID 164 (Q): 1.296 -0.417 -1.675 1.206 -0.053 0.656 RESID 165 (Q): -2.555 -0.279 -2.632 0.785 -0.244 -0.506 RESID 166 (I): 1.875 -0.335 -2.981 0.764 0.267 0.340 RESID 167 (P): ----- -0.282 -4.312 0.530 0.024 ----- RESID 168 (G): -3.280 ----- -3.794 0.080 ----- 0.073 RESID 169 (V): -1.614 0.085 -2.924 -0.705 -1.195 0.138 RESID 170 (G): 2.425 ----- -3.405 0.321 ----- -0.436 RESID 171 (K): -5.358 -0.143 -1.535 1.282 0.591 -0.092 RESID 172 (V): -2.037 -0.034 -1.569 0.384 0.798 0.456 RESID 173 (K): -2.477 -0.082 -2.768 0.676 0.769 -0.320 RESID 174 (A): -3.445 -0.255 -4.365 0.379 0.555 -0.253 RESID 175 (P): ----- -0.080 -2.209 0.186 -0.271 ----- RESID 176 (L): -2.024 -0.097 -1.955 -0.330 -0.200 -0.671 RESID 177 (L): -1.334 -0.036 -3.231 -0.447 0.820 -0.876 RESID 178 (L): 1.377 -0.497 -3.004 0.518 0.362 -0.516 RESID 179 (Q): -0.084 -0.257 -2.615 0.583 0.070 -0.181 RESID 180 (K): -1.107 -0.217 -3.303 0.170 -0.748 -0.695 RESID 181 (F): -2.678 -0.109 -5.088 -1.432 1.116 -0.021 RESID 182 (P): ----- 0.370 -2.593 0.228 -0.533 ----- RESID 183 (S): 1.729 -0.001 -2.451 -0.364 1.362 0.071 RESID 184 (I): 0.630 -0.139 -1.983 -0.697 -0.436 0.588 RESID 185 (Q): 1.948 -0.083 -2.730 0.205 -0.456 0.205 RESID 186 (Q): -2.055 -0.054 -2.258 1.361 1.052 0.063 RESID 187 (L): -0.979 0.034 -4.150 0.078 0.273 -0.164 RESID 188 (S): -2.309 -0.872 -4.268 -0.564 0.190 0.205 RESID 189 (N): -1.795 0.130 -2.909 0.069 1.315 -0.236 RESID 190 (A): 1.691 -0.243 -1.998 0.479 -1.040 -0.162 RESID 191 (S): 3.770 0.110 -3.579 -0.883 1.320 0.246 RESID 192 (I): -2.989 -0.255 -3.002 0.202 -0.017 0.174 RESID 193 (G): -0.367 ----- -2.513 -0.231 ----- -0.187 RESID 194 (E): -0.897 -0.206 -1.874 0.638 0.876 -0.035 RESID 195 (L): -0.927 -0.055 -1.654 0.024 1.853 -0.217 RESID 196 (E): 1.512 -0.480 -3.281 -0.873 -0.161 0.954 RESID 197 (Q): -1.489 -0.090 -4.295 -0.276 0.190 -0.655 RESID 198 (V): 2.567 -0.174 -2.583 -0.180 0.264 0.035 RESID 199 (V): -10.669 0.264 -2.551 -0.840 1.338 -0.720 RESID 200 (G): 5.289 ----- -2.799 -0.643 ----- 0.631 RESID 201 (Q): -2.670 -0.251 -3.185 1.083 0.455 -0.259 RESID 202 (A): 0.688 -0.108 -0.965 0.991 0.098 0.047 RESID 203 (V): 0.159 -0.009 -2.708 0.392 -0.494 0.740 RESID 204 (A): 0.521 -0.186 -3.377 0.511 2.086 -0.328 RESID 205 (Q): -3.598 0.015 -2.251 -0.129 -0.268 -0.323 RESID 206 (Q): 1.169 -0.070 -2.283 0.622 0.351 -0.213 RESID 207 (I): 0.370 -0.062 -3.518 0.071 0.097 0.663 RESID 208 (H): -2.116 0.195 -1.167 0.780 -0.805 -0.260 RESID 209 (A): -0.960 0.082 -1.965 0.256 0.512 -0.454 RESID 210 (F): -0.226 -0.024 -1.266 -0.447 0.039 0.497 RESID 211 (F): 1.373 -0.277 -2.858 2.695 1.268 0.503 RESID 212 (T): -3.925 0.162 -3.946 -2.289 0.920 0.641 RESID 213 (Q): 2.208 0.051 -2.938 0.160 -0.021 0.043 RESID 214 (P): ----- 0.071 -2.805 -0.163 0.134 ----- DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 74 Average Difference: 0.914 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 86 Average Difference: 0.113 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 2.659 ppm Count: 81 Average Difference: 2.497 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 82 Average Difference: -0.258 +/- 0.791 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 76 Average Difference: -0.111 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 74 Average Difference: 0.049 +/- 0.393 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.313 0.236 RESID 133 (H): C 172.275 172.275 174.385 -2.110 RESID 133 (H): CA 56.202 56.202 56.646 -0.444 RESID 133 (H): CB 30.294 30.294 28.409 1.885 RESID 134 (M): N 120.816 120.816 119.475 1.341 RESID 134 (M): HA 4.357 4.357 4.687 -0.330 RESID 134 (M): C 172.968 172.968 174.985 -2.017 RESID 134 (M): CA 55.497 55.497 54.545 0.952 RESID 134 (M): CB 32.805 32.805 33.151 -0.346 RESID 134 (M): H 8.098 8.098 7.700 0.398 RESID 135 (L): N 123.498 123.498 129.324 -5.826 RESID 135 (L): HA 4.321 4.321 4.833 -0.512 RESID 135 (L): C 174.116 174.116 175.491 -1.375 RESID 135 (L): CA 55.163 55.163 54.575 0.588 RESID 135 (L): CB 42.265 42.265 42.906 -0.641 RESID 135 (L): H 8.193 8.193 8.623 -0.430 RESID 136 (V): N 122.469 122.469 128.612 -6.143 RESID 136 (V): HA 4.369 4.369 4.489 -0.120 RESID 136 (V): C 171.506 171.506 174.053 -2.547 RESID 136 (V): CA 59.696 59.696 59.320 0.376 RESID 136 (V): CB 32.731 32.731 32.756 -0.025 RESID 136 (V): H 8.018 8.018 8.435 -0.417 RESID 137 (P): HA 4.358 4.358 4.829 -0.471 RESID 137 (P): C 174.241 174.241 176.434 -2.193 RESID 137 (P): CA 63.031 63.031 62.765 0.266 RESID 137 (P): CB 31.916 31.916 32.523 -0.607 RESID 138 (R): N 121.990 121.990 122.044 -0.054 RESID 138 (R): HA 4.247 4.247 4.471 -0.224 RESID 138 (R): C 174.361 174.361 177.026 -2.665 RESID 138 (R): CA 56.496 56.496 55.301 1.194 RESID 138 (R): CB 30.731 30.731 30.482 0.249 RESID 138 (R): H 8.449 8.449 8.565 -0.116 RESID 139 (G): N 110.513 110.513 109.113 1.400 RESID 139 (G): C 171.411 171.411 174.193 -2.782 RESID 139 (G): CA 45.260 45.260 45.343 -0.083 RESID 139 (G): H 8.485 8.485 7.991 0.494 RESID 140 (S): N 115.549 115.549 117.302 -1.753 RESID 140 (S): C 171.654 171.654 174.095 -2.441 RESID 140 (S): CA 58.455 58.455 57.394 1.061 RESID 140 (S): CB 64.052 64.052 66.254 -2.202 RESID 140 (S): H 8.156 8.156 8.197 -0.041 RESID 141 (S): N 123.689 123.689 119.171 4.518 RESID 141 (S): HA 4.311 4.311 4.477 -0.166 RESID 141 (S): C 172.089 172.089 175.688 -3.599 RESID 141 (S): CA 58.751 58.751 58.814 -0.063 RESID 141 (S): CB 63.675 63.675 63.745 -0.070 RESID 141 (S): H 8.276 8.276 8.462 -0.186 RESID 142 (K): N 122.762 122.762 122.855 -0.093 RESID 142 (K): HA 4.281 4.281 4.334 -0.053 RESID 142 (K): C 173.230 173.230 175.944 -2.714 RESID 142 (K): CA 56.080 56.080 56.990 -0.910 RESID 142 (K): CB 32.971 32.971 32.908 0.063 RESID 142 (K): H 8.255 8.255 8.753 -0.498 RESID 143 (N): N 120.224 120.224 118.470 1.754 RESID 143 (N): HA 4.901 4.901 4.946 -0.045 RESID 143 (N): C 171.174 171.174 172.671 -1.497 RESID 143 (N): CA 51.156 51.156 50.454 0.702 RESID 143 (N): CB 38.944 38.944 38.797 0.147 RESID 143 (N): H 8.251 8.251 8.008 0.243 RESID 144 (P): HA 4.359 4.359 4.513 -0.154 RESID 144 (P): C 174.460 174.460 175.802 -1.342 RESID 144 (P): CA 63.616 63.616 62.712 0.903 RESID 144 (P): CB 31.988 31.988 30.480 1.508 RESID 145 (L): N 120.059 120.059 126.072 -6.013 RESID 145 (L): HA 4.232 4.232 4.462 -0.230 RESID 145 (L): C 174.882 174.882 175.316 -0.434 RESID 145 (L): CA 55.496 55.496 54.399 1.097 RESID 145 (L): CB 41.789 41.789 41.490 0.299 RESID 145 (L): H 8.132 8.132 7.928 0.204 RESID 146 (L): N 121.075 121.075 125.270 -4.195 RESID 146 (L): HA 4.275 4.275 4.849 -0.574 RESID 146 (L): C 175.130 175.130 176.930 -1.800 RESID 146 (L): CA 55.386 55.386 54.005 1.381 RESID 146 (L): CB 42.294 42.294 43.359 -1.065 RESID 146 (L): H 7.768 7.768 7.831 -0.063 RESID 147 (G): N 109.343 109.343 108.812 0.531 RESID 147 (G): C 171.604 171.604 173.136 -1.532 RESID 147 (G): CA 45.416 45.416 44.316 1.100 RESID 147 (G): H 8.241 8.241 8.524 -0.283 RESID 148 (K): N 120.898 120.898 122.128 -1.230 RESID 148 (K): CA 56.539 56.539 55.987 0.552 RESID 148 (K): CB 32.892 32.892 32.968 -0.076 RESID 148 (K): H 8.080 8.080 8.319 -0.239 RESID 149 (K): N 121.952 121.952 124.700 -2.748 RESID 149 (K): HA 4.226 4.226 4.414 -0.188 RESID 149 (K): C 174.134 174.134 175.853 -1.719 RESID 149 (K): CA 56.672 56.672 56.566 0.106 RESID 149 (K): CB 32.888 32.888 34.086 -1.198 RESID 149 (K): H 8.278 8.278 8.467 -0.189 RESID 150 (R): N 122.068 122.068 126.746 -4.678 RESID 150 (R): HA 4.194 4.194 4.430 -0.236 RESID 150 (R): C 173.380 173.380 175.407 -2.027 RESID 150 (R): CA 56.557 56.557 55.736 0.821 RESID 150 (R): CB 30.691 30.691 30.515 0.176 RESID 150 (R): H 8.267 8.267 8.708 -0.441 RESID 151 (A): N 124.570 124.570 129.467 -4.897 RESID 151 (A): HA 4.215 4.215 4.601 -0.386 RESID 151 (A): C 175.013 175.013 176.444 -1.431 RESID 151 (A): CA 52.718 52.718 51.473 1.245 RESID 151 (A): CB 19.103 19.103 19.581 -0.478 RESID 151 (A): H 8.233 8.233 8.595 -0.362 RESID 152 (L): N 121.127 121.127 125.689 -4.562 RESID 152 (L): HA 4.271 4.271 4.582 -0.311 RESID 152 (L): C 174.537 174.537 175.865 -1.328 RESID 152 (L): CA 55.483 55.483 54.352 1.131 RESID 152 (L): CB 42.316 42.316 42.429 -0.113 RESID 152 (L): H 8.074 8.074 8.514 -0.440 RESID 153 (L): N 122.758 122.758 124.579 -1.821 RESID 153 (L): HA 4.259 4.259 4.656 -0.397 RESID 153 (L): C 174.440 174.440 176.336 -1.896 RESID 153 (L): CA 55.333 55.333 54.073 1.260 RESID 153 (L): CB 42.213 42.213 42.508 -0.295 RESID 153 (L): H 8.120 8.120 8.490 -0.370 RESID 154 (L): N 122.436 122.436 128.678 -6.242 RESID 154 (L): HA 4.335 4.335 4.544 -0.209 RESID 154 (L): C 174.442 174.442 176.282 -1.840 RESID 154 (L): CA 55.120 55.120 54.368 0.751 RESID 154 (L): CB 42.321 42.321 41.500 0.821 RESID 154 (L): H 8.113 8.113 8.483 -0.370 RESID 155 (S): N 115.934 115.934 120.643 -4.709 RESID 155 (S): HA 4.394 4.394 4.589 -0.195 RESID 155 (S): C 171.305 171.305 174.095 -2.790 RESID 155 (S): CA 58.354 58.354 57.605 0.749 RESID 155 (S): CB 63.907 63.907 64.151 -0.244 RESID 155 (S): H 8.085 8.085 8.242 -0.157 RESID 156 (E): N 123.889 123.889 123.388 0.501 RESID 156 (E): HA 4.524 4.524 4.589 -0.065 RESID 156 (E): C 172.238 172.238 174.752 -2.514 RESID 156 (E): CA 54.405 54.405 54.345 0.060 RESID 156 (E): CB 29.734 29.734 29.990 -0.256 RESID 156 (E): H 8.300 8.300 8.639 -0.339 RESID 157 (P): HA 4.367 4.367 4.697 -0.330 RESID 157 (P): C 175.106 175.106 175.724 -0.618 RESID 157 (P): CA 63.568 63.568 62.206 1.361 RESID 157 (P): CB 32.072 32.072 32.485 -0.413 RESID 158 (S): N 115.276 115.276 112.871 2.405 RESID 158 (S): HA 4.341 4.341 4.218 0.123 RESID 158 (S): C 173.174 173.174 174.927 -1.753 RESID 158 (S): CA 59.035 59.035 58.232 0.803 RESID 158 (S): CB 63.401 63.401 63.571 -0.170 RESID 158 (S): H 8.356 8.356 8.270 0.086 RESID 159 (L): N 126.925 126.925 124.390 2.535 RESID 159 (L): HA 4.164 4.164 4.372 -0.208 RESID 159 (L): C 175.170 175.170 177.553 -2.383 RESID 159 (L): CA 57.937 57.937 57.356 0.581 RESID 159 (L): CB 41.640 41.640 41.538 0.102 RESID 159 (L): H 8.412 8.412 8.421 -0.009 RESID 160 (L): N 118.775 118.775 115.413 3.362 RESID 160 (L): HA 3.833 3.833 4.047 -0.214 RESID 160 (L): C 175.413 175.413 177.949 -2.536 RESID 160 (L): CA 58.492 58.492 57.364 1.128 RESID 160 (L): CB 41.447 41.447 40.574 0.873 RESID 160 (L): H 7.981 7.981 7.977 0.004 RESID 161 (R): N 117.104 117.104 118.315 -1.211 RESID 161 (R): HA 3.909 3.909 4.131 -0.222 RESID 161 (R): C 175.815 175.815 177.440 -1.625 RESID 161 (R): CA 59.036 59.036 58.736 0.299 RESID 161 (R): CB 29.695 29.695 29.509 0.185 RESID 161 (R): H 7.712 7.712 7.736 -0.024 RESID 162 (T): N 115.756 115.756 115.111 0.645 RESID 162 (T): HA 3.820 3.820 4.353 -0.533 RESID 162 (T): C 173.611 173.611 176.761 -3.150 RESID 162 (T): CA 66.867 66.867 64.853 2.014 RESID 162 (T): CB 68.815 68.815 69.383 -0.568 RESID 162 (T): H 7.891 7.891 7.673 0.218 RESID 163 (V): N 118.971 118.971 123.244 -4.273 RESID 163 (V): HA 3.538 3.538 3.676 -0.138 RESID 163 (V): C 174.644 174.644 176.585 -1.941 RESID 163 (V): CA 65.928 65.928 65.972 -0.044 RESID 163 (V): CB 31.644 31.644 31.412 0.232 RESID 163 (V): H 8.151 8.151 8.433 -0.282 RESID 164 (Q): N 116.280 116.280 115.090 1.190 RESID 164 (Q): HA 3.791 3.791 4.209 -0.418 RESID 164 (Q): C 174.600 174.600 175.969 -1.369 RESID 164 (Q): CA 58.194 58.194 56.822 1.371 RESID 164 (Q): CB 28.641 28.641 28.789 -0.148 RESID 164 (Q): H 8.198 8.198 7.567 0.631 RESID 165 (Q): N 114.153 114.153 117.695 -3.542 RESID 165 (Q): HA 4.075 4.075 4.370 -0.295 RESID 165 (Q): C 173.327 173.327 175.446 -2.119 RESID 165 (Q): CA 55.807 55.807 54.371 1.436 RESID 165 (Q): CB 29.171 29.171 29.291 -0.120 RESID 165 (Q): H 7.181 7.181 7.710 -0.529 RESID 166 (I): N 125.188 125.188 123.569 1.619 RESID 166 (I): HA 3.475 3.475 3.714 -0.239 RESID 166 (I): C 171.731 171.731 174.518 -2.787 RESID 166 (I): CA 60.504 60.504 58.244 2.260 RESID 166 (I): CB 37.676 37.676 37.613 0.063 RESID 166 (I): H 7.295 7.295 7.284 0.011 RESID 167 (P): HA 4.065 4.065 4.415 -0.350 RESID 167 (P): C 172.846 172.846 177.150 -4.304 RESID 167 (P): CA 64.504 64.504 63.530 0.974 RESID 167 (P): CB 31.753 31.753 32.145 -0.392 RESID 168 (G): N 108.505 108.505 110.775 -2.270 RESID 168 (G): C 171.852 171.852 175.289 -3.437 RESID 168 (G): CA 45.089 45.089 44.878 0.211 RESID 168 (G): H 8.167 8.167 8.210 -0.043 RESID 169 (V): N 120.690 120.690 122.804 -2.114 RESID 169 (V): HA 3.813 3.813 3.758 0.055 RESID 169 (V): C 173.601 173.601 175.698 -2.097 RESID 169 (V): CA 64.821 64.821 65.160 -0.339 RESID 169 (V): CB 30.891 30.891 32.222 -1.331 RESID 169 (V): H 7.752 7.752 7.514 0.238 RESID 170 (G): N 106.148 106.148 105.600 0.548 RESID 170 (G): C 171.139 171.139 173.934 -2.795 RESID 170 (G): CA 45.086 45.086 44.511 0.575 RESID 170 (G): H 7.621 7.621 7.884 -0.263 RESID 171 (K): N 116.745 116.745 121.896 -5.151 RESID 171 (K): HA 3.919 3.919 4.033 -0.114 RESID 171 (K): C 175.899 175.899 177.227 -1.328 RESID 171 (K): CA 59.123 59.123 57.953 1.170 RESID 171 (K): CB 33.035 33.035 32.615 0.420 RESID 171 (K): H 8.447 8.447 8.417 0.030 RESID 172 (V): N 118.206 118.206 117.877 0.329 RESID 172 (V): HA 3.846 3.846 4.012 -0.166 RESID 172 (V): C 175.282 175.282 176.663 -1.381 RESID 172 (V): CA 65.146 65.146 64.103 1.043 RESID 172 (V): CB 31.895 31.895 31.980 -0.085 RESID 172 (V): H 8.332 8.332 7.672 0.660 RESID 173 (K): N 115.136 115.136 118.956 -3.820 RESID 173 (K): HA 4.263 4.263 4.351 -0.088 RESID 173 (K): C 174.708 174.708 177.396 -2.688 RESID 173 (K): CA 57.231 57.231 56.701 0.530 RESID 173 (K): CB 33.157 33.157 32.666 0.491 RESID 173 (K): H 7.577 7.577 7.340 0.237 RESID 174 (A): N 120.521 120.521 124.207 -3.686 RESID 174 (A): HA 3.891 3.891 4.135 -0.244 RESID 174 (A): C 172.263 172.263 176.622 -4.359 RESID 174 (A): CA 57.246 57.246 56.675 0.571 RESID 174 (A): CB 16.818 16.818 16.252 0.566 RESID 174 (A): H 7.343 7.343 7.916 -0.573 RESID 175 (P): HA 4.139 4.139 4.252 -0.113 RESID 175 (P): C 176.337 176.337 178.014 -1.677 RESID 175 (P): CA 65.832 65.832 65.387 0.445 RESID 175 (P): CB 31.012 31.012 31.218 -0.207 RESID 176 (L): N 116.309 116.309 119.060 -2.751 RESID 176 (L): HA 4.033 4.033 4.537 -0.504 RESID 176 (L): C 177.160 177.160 179.574 -2.414 RESID 176 (L): CA 57.268 57.268 57.292 -0.024 RESID 176 (L): CB 41.489 41.489 41.945 -0.456 RESID 176 (L): H 6.713 6.713 7.490 -0.777 RESID 177 (L): N 118.755 118.755 120.712 -1.957 RESID 177 (L): HA 4.062 4.062 4.226 -0.164 RESID 177 (L): C 175.631 175.631 178.764 -3.133 RESID 177 (L): CA 57.865 57.865 58.020 -0.155 RESID 177 (L): CB 42.542 42.542 41.595 0.947 RESID 177 (L): H 7.660 7.660 7.757 -0.097 RESID 178 (L): N 117.692 117.692 117.955 -0.263 RESID 178 (L): HA 4.134 4.134 4.436 -0.302 RESID 178 (L): C 175.473 175.473 177.157 -1.684 RESID 178 (L): CA 56.561 56.561 56.097 0.464 RESID 178 (L): CB 41.530 41.530 41.734 -0.204 RESID 178 (L): H 7.764 7.764 8.091 -0.327 RESID 179 (Q): N 116.247 116.247 116.765 -0.518 RESID 179 (Q): HA 3.927 3.927 4.141 -0.214 RESID 179 (Q): C 174.539 174.539 177.181 -2.642 RESID 179 (Q): CA 58.155 58.155 57.723 0.432 RESID 179 (Q): CB 28.664 28.664 28.881 -0.217 RESID 179 (Q): H 7.400 7.400 7.414 -0.014 RESID 180 (K): N 116.455 116.455 118.460 -2.005 RESID 180 (K): HA 3.929 3.929 4.164 -0.235 RESID 180 (K): C 172.875 172.875 176.606 -3.731 RESID 180 (K): CA 56.402 56.402 56.749 -0.347 RESID 180 (K): CB 33.473 33.473 33.480 -0.007 RESID 180 (K): H 6.811 6.811 7.607 -0.796 RESID 181 (F): N 117.211 117.211 119.720 -2.509 RESID 181 (F): HA 4.876 4.876 4.873 0.003 RESID 181 (F): C 169.426 169.426 174.622 -5.196 RESID 181 (F): CA 53.706 53.706 55.500 -1.794 RESID 181 (F): CB 39.639 39.639 38.366 1.273 RESID 181 (F): H 8.188 8.188 8.070 0.118 RESID 182 (P): HA 4.725 4.725 4.364 0.361 RESID 182 (P): C 173.784 173.784 176.416 -2.632 RESID 182 (P): CA 64.786 64.786 64.460 0.326 RESID 182 (P): CB 31.535 31.535 32.116 -0.581 RESID 183 (S): N 111.938 111.938 110.219 1.719 RESID 183 (S): HA 4.713 4.713 4.709 0.004 RESID 183 (S): C 171.493 171.493 174.023 -2.530 RESID 183 (S): CA 56.596 56.596 57.019 -0.423 RESID 183 (S): CB 66.911 66.911 65.391 1.520 RESID 183 (S): H 7.600 7.600 7.537 0.063 RESID 184 (I): N 122.582 122.582 121.735 0.847 RESID 184 (I): HA 3.721 3.721 3.753 -0.032 RESID 184 (I): C 175.198 175.198 176.864 -1.666 RESID 184 (I): CA 63.370 63.370 64.558 -1.188 RESID 184 (I): CB 37.080 37.080 37.427 -0.347 RESID 184 (I): H 9.208 9.208 8.678 0.530 RESID 185 (Q): N 121.937 121.937 119.953 1.984 RESID 185 (Q): HA 3.828 3.828 3.890 -0.062 RESID 185 (Q): C 175.550 175.550 178.278 -2.728 RESID 185 (Q): CA 59.681 59.681 59.477 0.204 RESID 185 (Q): CB 27.655 27.655 28.089 -0.434 RESID 185 (Q): H 8.658 8.658 8.439 0.219 RESID 186 (Q): N 116.878 116.878 119.236 -2.358 RESID 186 (Q): HA 4.022 4.022 4.094 -0.072 RESID 186 (Q): C 176.013 176.013 178.376 -2.363 RESID 186 (Q): CA 58.967 58.967 57.679 1.288 RESID 186 (Q): CB 29.740 29.740 28.776 0.965 RESID 186 (Q): H 7.695 7.695 7.613 0.082 RESID 187 (L): N 120.828 120.828 121.681 -0.853 RESID 187 (L): HA 3.496 3.496 3.174 0.322 RESID 187 (L): C 174.815 174.815 178.956 -4.141 RESID 187 (L): CA 57.975 57.975 57.845 0.130 RESID 187 (L): CB 41.924 41.924 40.963 0.961 RESID 187 (L): H 8.034 8.034 8.082 -0.048 RESID 188 (S): N 111.340 111.340 113.841 -2.501 RESID 188 (S): HA 3.205 3.205 4.091 -0.886 RESID 188 (S): C 171.627 171.627 176.045 -4.418 RESID 188 (S): CA 60.624 60.624 60.956 -0.332 RESID 188 (S): CB 62.962 62.962 62.957 0.005 RESID 188 (S): H 8.082 8.082 7.776 0.306 RESID 189 (N): N 116.522 116.522 117.350 -0.828 RESID 189 (N): HA 4.702 4.702 4.480 0.222 RESID 189 (N): C 171.873 171.873 174.897 -3.024 RESID 189 (N): CA 52.786 52.786 53.608 -0.822 RESID 189 (N): CB 40.082 40.082 38.677 1.405 RESID 189 (N): H 6.988 6.988 7.264 -0.276 RESID 190 (A): N 124.523 124.523 122.793 1.730 RESID 190 (A): HA 4.172 4.172 4.403 -0.231 RESID 190 (A): C 174.825 174.825 177.467 -2.642 RESID 190 (A): CA 52.558 52.558 52.479 0.079 RESID 190 (A): CB 19.092 19.092 20.087 -0.995 RESID 190 (A): H 6.904 6.904 7.114 -0.210 RESID 191 (S): N 118.882 118.882 116.278 2.604 RESID 191 (S): HA 4.417 4.417 4.437 -0.020 RESID 191 (S): C 172.472 172.472 175.825 -3.353 RESID 191 (S): CA 57.063 57.063 58.420 -1.357 RESID 191 (S): CB 65.194 65.194 63.688 1.506 RESID 191 (S): H 8.837 8.837 9.421 -0.584 RESID 192 (I): N 121.469 121.469 123.654 -2.185 RESID 192 (I): HA 3.554 3.554 3.787 -0.233 RESID 192 (I): C 175.254 175.254 178.312 -3.058 RESID 192 (I): CA 64.530 64.530 64.912 -0.382 RESID 192 (I): CB 36.929 36.929 36.785 0.144 RESID 192 (I): H 8.719 8.719 8.535 0.184 RESID 193 (G): N 106.731 106.731 106.490 0.241 RESID 193 (G): C 174.145 174.145 176.398 -2.253 RESID 193 (G): CA 46.862 46.862 47.056 -0.194 RESID 193 (G): H 8.480 8.480 8.743 -0.263 RESID 194 (E): N 121.047 121.047 122.603 -1.556 RESID 194 (E): HA 4.132 4.132 4.459 -0.327 RESID 194 (E): C 177.310 177.310 179.169 -1.859 RESID 194 (E): CA 59.150 59.150 58.424 0.726 RESID 194 (E): CB 30.467 30.467 29.798 0.669 RESID 194 (E): H 7.699 7.699 7.667 0.032 RESID 195 (L): N 119.422 119.422 119.539 -0.117 RESID 195 (L): HA 4.002 4.002 4.188 -0.186 RESID 195 (L): C 177.328 177.328 178.670 -1.342 RESID 195 (L): CA 57.922 57.922 57.788 0.134 RESID 195 (L): CB 43.573 43.573 41.947 1.626 RESID 195 (L): H 8.097 8.097 8.607 -0.510 RESID 196 (E): N 121.048 121.048 120.087 0.961 RESID 196 (E): HA 3.690 3.690 4.147 -0.457 RESID 196 (E): C 175.754 175.754 179.380 -3.626 RESID 196 (E): CA 58.911 58.911 59.710 -0.799 RESID 196 (E): CB 29.121 29.121 29.257 -0.136 RESID 196 (E): H 9.227 9.227 8.342 0.885 RESID 197 (Q): N 116.225 116.225 117.965 -1.740 RESID 197 (Q): HA 4.045 4.045 4.112 -0.067 RESID 197 (Q): C 173.330 173.330 177.813 -4.483 RESID 197 (Q): CA 58.040 58.040 58.355 -0.315 RESID 197 (Q): CB 28.990 28.990 28.904 0.086 RESID 197 (Q): H 7.195 7.195 7.847 -0.652 RESID 198 (V): N 114.843 114.843 113.118 1.725 RESID 198 (V): HA 4.177 4.177 4.295 -0.118 RESID 198 (V): C 174.247 174.247 176.604 -2.357 RESID 198 (V): CA 63.886 63.886 63.912 -0.026 RESID 198 (V): CB 33.828 33.828 33.607 0.221 RESID 198 (V): H 7.595 7.595 7.620 -0.025 RESID 199 (V): N 106.257 106.257 115.589 -9.332 RESID 199 (V): HA 4.682 4.682 4.405 0.277 RESID 199 (V): C 173.590 173.590 175.899 -2.309 RESID 199 (V): CA 60.622 60.622 62.187 -1.565 RESID 199 (V): CB 34.026 34.026 33.087 0.939 RESID 199 (V): H 7.741 7.741 8.389 -0.648 RESID 200 (G): N 111.054 111.054 106.009 5.045 RESID 200 (G): C 170.792 170.792 173.289 -2.497 RESID 200 (G): CA 44.883 44.883 45.421 -0.538 RESID 200 (G): H 8.120 8.120 7.583 0.537 RESID 201 (Q): N 119.321 119.321 120.366 -1.045 RESID 201 (Q): HA 3.742 3.742 4.030 -0.288 RESID 201 (Q): C 174.447 174.447 177.585 -3.138 RESID 201 (Q): CA 60.615 60.615 58.904 1.711 RESID 201 (Q): CB 29.192 29.192 28.697 0.495 RESID 201 (Q): H 8.661 8.661 8.847 -0.186 RESID 202 (A): N 121.961 121.961 123.342 -1.381 RESID 202 (A): HA 4.086 4.086 4.175 -0.089 RESID 202 (A): C 178.658 178.658 179.119 -0.461 RESID 202 (A): CA 55.675 55.675 54.704 0.971 RESID 202 (A): CB 18.003 18.003 17.852 0.151 RESID 202 (A): H 8.447 8.447 8.279 0.168 RESID 203 (V): N 118.956 118.956 119.368 -0.412 RESID 203 (V): HA 3.761 3.761 3.782 -0.021 RESID 203 (V): C 175.289 175.289 178.029 -2.740 RESID 203 (V): CA 65.398 65.398 64.973 0.425 RESID 203 (V): CB 31.051 31.051 31.126 -0.075 RESID 203 (V): H 8.540 8.540 7.835 0.705 RESID 204 (A): N 122.844 122.844 122.026 0.818 RESID 204 (A): HA 3.738 3.738 3.924 -0.186 RESID 204 (A): C 176.373 176.373 179.762 -3.389 RESID 204 (A): CA 56.002 56.002 55.439 0.563 RESID 204 (A): CB 20.101 20.101 18.014 2.087 RESID 204 (A): H 8.025 8.025 8.270 -0.245 RESID 205 (Q): N 114.385 114.385 117.426 -3.041 RESID 205 (Q): HA 3.907 3.907 3.895 0.012 RESID 205 (Q): C 176.477 176.477 178.546 -2.069 RESID 205 (Q): CA 59.128 59.128 59.533 -0.406 RESID 205 (Q): CB 28.032 28.032 28.570 -0.538 RESID 205 (Q): H 7.824 7.824 7.974 -0.150 RESID 206 (Q): N 119.529 119.529 118.912 0.617 RESID 206 (Q): HA 4.093 4.093 4.153 -0.060 RESID 206 (Q): C 176.612 176.612 178.587 -1.975 RESID 206 (Q): CA 59.089 59.089 58.396 0.693 RESID 206 (Q): CB 28.639 28.639 28.058 0.581 RESID 206 (Q): H 7.467 7.467 7.730 -0.263 RESID 207 (I): N 121.512 121.512 121.234 0.278 RESID 207 (I): HA 3.576 3.576 3.633 -0.057 RESID 207 (I): C 174.200 174.200 177.878 -3.678 RESID 207 (I): CA 65.601 65.601 65.840 -0.239 RESID 207 (I): CB 38.245 38.245 38.097 0.148 RESID 207 (I): H 8.548 8.548 7.959 0.589 RESID 208 (H): N 117.504 117.504 119.394 -1.890 RESID 208 (H): HA 4.389 4.389 4.231 0.158 RESID 208 (H): C 175.924 175.924 177.156 -1.232 RESID 208 (H): CA 60.063 60.063 59.353 0.710 RESID 208 (H): CB 29.758 29.758 30.474 -0.716 RESID 208 (H): H 8.305 8.305 8.501 -0.196 RESID 209 (A): N 120.769 120.769 121.838 -1.069 RESID 209 (A): HA 3.990 3.990 3.879 0.111 RESID 209 (A): C 176.760 176.760 178.644 -1.884 RESID 209 (A): CA 54.878 54.878 54.541 0.337 RESID 209 (A): CB 18.149 18.149 17.658 0.491 RESID 209 (A): H 8.244 8.244 8.511 -0.267 RESID 210 (F): N 119.492 119.492 119.587 -0.095 RESID 210 (F): HA 4.009 4.009 3.997 0.012 RESID 210 (F): C 174.749 174.749 175.577 -0.828 RESID 210 (F): CA 61.281 61.281 61.805 -0.524 RESID 210 (F): CB 39.234 39.234 39.072 0.163 RESID 210 (F): H 7.903 7.903 7.576 0.327 RESID 211 (F): N 113.158 113.158 111.407 1.751 RESID 211 (F): HA 4.376 4.376 4.473 -0.097 RESID 211 (F): C 173.560 173.560 176.426 -2.866 RESID 211 (F): CA 60.418 60.418 58.080 2.338 RESID 211 (F): CB 39.638 39.638 38.624 1.014 RESID 211 (F): H 7.491 7.491 7.244 0.247 RESID 212 (T): N 111.345 111.345 115.545 -4.200 RESID 212 (T): HA 4.322 4.322 4.097 0.225 RESID 212 (T): C 171.555 171.555 175.548 -3.993 RESID 212 (T): CA 62.668 62.668 64.298 -1.630 RESID 212 (T): CB 69.933 69.933 68.909 1.024 RESID 212 (T): H 7.543 7.543 6.743 0.800 RESID 213 (Q): N 123.165 123.165 120.912 2.253 RESID 213 (Q): HA 4.547 4.547 4.500 0.047 RESID 213 (Q): C 170.915 170.915 174.122 -3.207 RESID 213 (Q): CA 53.866 53.866 53.857 0.009 RESID 213 (Q): CB 28.679 28.679 28.613 0.066 RESID 213 (Q): H 7.684 7.684 7.661 0.023 RESID 214 (P): HA 4.330 4.330 4.475 -0.145 RESID 214 (P): C 173.308 173.308 176.467 -3.159 RESID 214 (P): CA 63.434 63.434 62.528 0.906 RESID 214 (P): CB 31.934 31.934 32.612 -0.678 N HA C CA CB H RESID 134 (M): 1.341 -0.330 -2.017 0.952 -0.346 0.398 RESID 135 (L): -5.826 -0.512 -1.375 0.588 -0.641 -0.430 RESID 136 (V): -6.143 -0.120 -2.547 0.376 -0.025 -0.417 RESID 137 (P): ----- -0.471 -2.193 0.266 -0.607 ----- RESID 138 (R): -0.054 -0.224 -2.665 1.194 0.249 -0.116 RESID 139 (G): 1.400 ----- -2.782 -0.083 ----- 0.494 RESID 140 (S): -1.753 ----- -2.441 1.061 -2.202 -0.041 RESID 141 (S): 4.518 -0.166 -3.599 -0.063 -0.070 -0.186 RESID 142 (K): -0.093 -0.053 -2.714 -0.910 0.063 -0.498 RESID 143 (N): 1.754 -0.045 -1.497 0.702 0.147 0.243 RESID 144 (P): ----- -0.154 -1.342 0.903 1.508 ----- RESID 145 (L): -6.013 -0.230 -0.434 1.097 0.299 0.204 RESID 146 (L): -4.195 -0.574 -1.800 1.381 -1.065 -0.063 RESID 147 (G): 0.531 ----- -1.532 1.100 ----- -0.283 RESID 148 (K): -1.230 ----- ----- 0.552 -0.076 -0.239 RESID 149 (K): -2.748 -0.188 -1.719 0.106 -1.198 -0.189 RESID 150 (R): -4.678 -0.236 -2.027 0.821 0.176 -0.441 RESID 151 (A): -4.897 -0.386 -1.431 1.245 -0.478 -0.362 RESID 152 (L): -4.562 -0.311 -1.328 1.131 -0.113 -0.440 RESID 153 (L): -1.821 -0.397 -1.896 1.260 -0.295 -0.370 RESID 154 (L): -6.242 -0.209 -1.840 0.751 0.821 -0.370 RESID 155 (S): -4.709 -0.195 -2.790 0.749 -0.244 -0.157 RESID 156 (E): 0.501 -0.065 -2.514 0.060 -0.256 -0.339 RESID 157 (P): ----- -0.330 -0.618 1.361 -0.413 ----- RESID 158 (S): 2.405 0.123 -1.753 0.803 -0.170 0.086 RESID 159 (L): 2.535 -0.208 -2.383 0.581 0.102 -0.009 RESID 160 (L): 3.362 -0.214 -2.536 1.128 0.873 0.004 RESID 161 (R): -1.211 -0.222 -1.625 0.299 0.185 -0.024 RESID 162 (T): 0.645 -0.533 -3.150 2.014 -0.568 0.218 RESID 163 (V): -4.273 -0.138 -1.941 -0.044 0.232 -0.282 RESID 164 (Q): 1.190 -0.418 -1.369 1.371 -0.148 0.631 RESID 165 (Q): -3.542 -0.295 -2.119 1.436 -0.120 -0.529 RESID 166 (I): 1.619 -0.239 -2.787 2.260 0.063 0.011 RESID 167 (P): ----- -0.350 -4.304 0.974 -0.392 ----- RESID 168 (G): -2.270 ----- -3.437 0.211 ----- -0.043 RESID 169 (V): -2.114 0.055 -2.097 -0.339 -1.331 0.238 RESID 170 (G): 0.548 ----- -2.795 0.575 ----- -0.263 RESID 171 (K): -5.151 -0.114 -1.328 1.170 0.420 0.030 RESID 172 (V): 0.329 -0.166 -1.381 1.043 -0.085 0.660 RESID 173 (K): -3.820 -0.088 -2.688 0.530 0.491 0.237 RESID 174 (A): -3.686 -0.244 -4.359 0.571 0.566 -0.573 RESID 175 (P): ----- -0.113 -1.677 0.445 -0.207 ----- RESID 176 (L): -2.751 -0.504 -2.414 -0.024 -0.456 -0.777 RESID 177 (L): -1.957 -0.164 -3.133 -0.155 0.947 -0.097 RESID 178 (L): -0.263 -0.302 -1.684 0.464 -0.204 -0.327 RESID 179 (Q): -0.518 -0.214 -2.642 0.432 -0.217 -0.014 RESID 180 (K): -2.005 -0.235 -3.731 -0.347 -0.007 -0.796 RESID 181 (F): -2.509 0.003 -5.196 -1.794 1.273 0.118 RESID 182 (P): ----- 0.361 -2.632 0.326 -0.581 ----- RESID 183 (S): 1.719 0.004 -2.530 -0.423 1.520 0.063 RESID 184 (I): 0.847 -0.032 -1.666 -1.188 -0.347 0.530 RESID 185 (Q): 1.984 -0.062 -2.728 0.204 -0.434 0.219 RESID 186 (Q): -2.358 -0.072 -2.363 1.288 0.965 0.082 RESID 187 (L): -0.853 0.322 -4.141 0.130 0.961 -0.048 RESID 188 (S): -2.501 -0.886 -4.418 -0.332 0.005 0.306 RESID 189 (N): -0.828 0.222 -3.024 -0.822 1.405 -0.276 RESID 190 (A): 1.730 -0.231 -2.642 0.079 -0.995 -0.210 RESID 191 (S): 2.604 -0.020 -3.353 -1.357 1.506 -0.584 RESID 192 (I): -2.185 -0.233 -3.058 -0.382 0.144 0.184 RESID 193 (G): 0.241 ----- -2.253 -0.194 ----- -0.263 RESID 194 (E): -1.556 -0.327 -1.859 0.726 0.669 0.032 RESID 195 (L): -0.117 -0.186 -1.342 0.134 1.626 -0.510 RESID 196 (E): 0.961 -0.457 -3.626 -0.799 -0.136 0.885 RESID 197 (Q): -1.740 -0.067 -4.483 -0.315 0.086 -0.652 RESID 198 (V): 1.725 -0.118 -2.357 -0.026 0.221 -0.025 RESID 199 (V): -9.332 0.277 -2.309 -1.565 0.939 -0.648 RESID 200 (G): 5.045 ----- -2.497 -0.538 ----- 0.537 RESID 201 (Q): -1.045 -0.288 -3.138 1.711 0.495 -0.186 RESID 202 (A): -1.381 -0.089 -0.461 0.971 0.151 0.168 RESID 203 (V): -0.412 -0.021 -2.740 0.425 -0.075 0.705 RESID 204 (A): 0.818 -0.186 -3.389 0.563 2.087 -0.245 RESID 205 (Q): -3.041 0.012 -2.069 -0.406 -0.538 -0.150 RESID 206 (Q): 0.617 -0.060 -1.975 0.693 0.581 -0.263 RESID 207 (I): 0.278 -0.057 -3.678 -0.239 0.148 0.589 RESID 208 (H): -1.890 0.158 -1.232 0.710 -0.716 -0.196 RESID 209 (A): -1.069 0.111 -1.884 0.337 0.491 -0.267 RESID 210 (F): -0.095 0.012 -0.828 -0.524 0.163 0.327 RESID 211 (F): 1.751 -0.097 -2.866 2.338 1.014 0.247 RESID 212 (T): -4.200 0.225 -3.993 -1.630 1.024 0.800 RESID 213 (Q): 2.253 0.047 -3.207 0.009 0.066 0.023 RESID 214 (P): ----- -0.145 -3.159 0.906 -0.678 ----- DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 74 Average Difference: 1.086 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 86 Average Difference: 0.118 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 2.621 ppm Count: 81 Average Difference: 2.440 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 82 Average Difference: -0.373 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 0.771 ppm Count: 76 Average Difference: -0.133 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 74 Average Difference: 0.053 +/- 0.376 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.580 -0.031 RESID 133 (H): C 172.275 172.275 175.030 -2.755 RESID 133 (H): CA 56.202 56.202 56.917 -0.715 RESID 133 (H): CB 30.294 30.294 30.327 -0.033 RESID 134 (M): N 120.816 120.816 120.428 0.388 RESID 134 (M): HA 4.357 4.357 4.576 -0.219 RESID 134 (M): C 172.968 172.968 175.106 -2.138 RESID 134 (M): CA 55.497 55.497 54.756 0.741 RESID 134 (M): CB 32.805 32.805 30.968 1.837 RESID 134 (M): H 8.098 8.098 8.390 -0.292 RESID 135 (L): N 123.498 123.498 127.105 -3.607 RESID 135 (L): HA 4.321 4.321 4.735 -0.414 RESID 135 (L): C 174.116 174.116 175.970 -1.854 RESID 135 (L): CA 55.163 55.163 54.090 1.073 RESID 135 (L): CB 42.265 42.265 42.852 -0.587 RESID 135 (L): H 8.193 8.193 8.505 -0.312 RESID 136 (V): N 122.469 122.469 122.385 0.084 RESID 136 (V): HA 4.369 4.369 4.435 -0.066 RESID 136 (V): C 171.506 171.506 175.394 -3.888 RESID 136 (V): CA 59.696 59.696 58.858 0.838 RESID 136 (V): CB 32.731 32.731 31.274 1.457 RESID 136 (V): H 8.018 8.018 8.396 -0.378 RESID 137 (P): HA 4.358 4.358 4.538 -0.180 RESID 137 (P): C 174.241 174.241 176.427 -2.186 RESID 137 (P): CA 63.031 63.031 63.443 -0.412 RESID 137 (P): CB 31.916 31.916 32.419 -0.502 RESID 138 (R): N 121.990 121.990 122.104 -0.114 RESID 138 (R): HA 4.247 4.247 4.466 -0.219 RESID 138 (R): C 174.361 174.361 177.411 -3.050 RESID 138 (R): CA 56.496 56.496 55.825 0.671 RESID 138 (R): CB 30.731 30.731 30.818 -0.087 RESID 138 (R): H 8.449 8.449 8.520 -0.071 RESID 139 (G): N 110.513 110.513 110.885 -0.372 RESID 139 (G): C 171.411 171.411 173.872 -2.461 RESID 139 (G): CA 45.260 45.260 44.688 0.572 RESID 139 (G): H 8.485 8.485 8.197 0.288 RESID 140 (S): N 115.549 115.549 116.947 -1.398 RESID 140 (S): C 171.654 171.654 174.815 -3.161 RESID 140 (S): CA 58.455 58.455 57.804 0.651 RESID 140 (S): CB 64.052 64.052 64.332 -0.280 RESID 140 (S): H 8.156 8.156 7.709 0.447 RESID 141 (S): N 123.689 123.689 118.090 5.599 RESID 141 (S): HA 4.311 4.311 4.696 -0.385 RESID 141 (S): C 172.089 172.089 173.960 -1.871 RESID 141 (S): CA 58.751 58.751 57.964 0.787 RESID 141 (S): CB 63.675 63.675 63.911 -0.236 RESID 141 (S): H 8.276 8.276 8.372 -0.096 RESID 142 (K): N 122.762 122.762 125.093 -2.331 RESID 142 (K): HA 4.281 4.281 4.537 -0.256 RESID 142 (K): C 173.230 173.230 175.343 -2.113 RESID 142 (K): CA 56.080 56.080 55.490 0.590 RESID 142 (K): CB 32.971 32.971 33.318 -0.347 RESID 142 (K): H 8.255 8.255 8.653 -0.398 RESID 143 (N): N 120.224 120.224 119.616 0.608 RESID 143 (N): HA 4.901 4.901 4.838 0.063 RESID 143 (N): C 171.174 171.174 173.271 -2.097 RESID 143 (N): CA 51.156 51.156 51.233 -0.077 RESID 143 (N): CB 38.944 38.944 37.984 0.959 RESID 143 (N): H 8.251 8.251 8.519 -0.268 RESID 144 (P): HA 4.359 4.359 4.574 -0.215 RESID 144 (P): C 174.460 174.460 176.564 -2.104 RESID 144 (P): CA 63.616 63.616 62.883 0.733 RESID 144 (P): CB 31.988 31.988 32.242 -0.254 RESID 145 (L): N 120.059 120.059 123.679 -3.620 RESID 145 (L): HA 4.232 4.232 4.182 0.050 RESID 145 (L): C 174.882 174.882 177.146 -2.264 RESID 145 (L): CA 55.496 55.496 55.887 -0.391 RESID 145 (L): CB 41.789 41.789 42.317 -0.528 RESID 145 (L): H 8.132 8.132 8.298 -0.166 RESID 146 (L): N 121.075 121.075 120.985 0.090 RESID 146 (L): HA 4.275 4.275 4.291 -0.016 RESID 146 (L): C 175.130 175.130 176.688 -1.558 RESID 146 (L): CA 55.386 55.386 54.839 0.548 RESID 146 (L): CB 42.294 42.294 41.069 1.225 RESID 146 (L): H 7.768 7.768 7.690 0.078 RESID 147 (G): N 109.343 109.343 111.617 -2.274 RESID 147 (G): C 171.604 171.604 173.048 -1.444 RESID 147 (G): CA 45.416 45.416 44.642 0.774 RESID 147 (G): H 8.241 8.241 7.824 0.417 RESID 148 (K): N 120.898 120.898 120.978 -0.080 RESID 148 (K): CA 56.539 56.539 55.622 0.917 RESID 148 (K): CB 32.892 32.892 32.347 0.544 RESID 148 (K): H 8.080 8.080 8.381 -0.301 RESID 149 (K): N 121.952 121.952 125.759 -3.807 RESID 149 (K): HA 4.226 4.226 4.374 -0.148 RESID 149 (K): C 174.134 174.134 176.541 -2.407 RESID 149 (K): CA 56.672 56.672 54.841 1.831 RESID 149 (K): CB 32.888 32.888 32.196 0.692 RESID 149 (K): H 8.278 8.278 8.286 -0.008 RESID 150 (R): N 122.068 122.068 126.539 -4.471 RESID 150 (R): HA 4.194 4.194 4.280 -0.086 RESID 150 (R): C 173.380 173.380 175.501 -2.121 RESID 150 (R): CA 56.557 56.557 55.883 0.674 RESID 150 (R): CB 30.691 30.691 29.846 0.845 RESID 150 (R): H 8.267 8.267 8.537 -0.270 RESID 151 (A): N 124.570 124.570 129.523 -4.953 RESID 151 (A): HA 4.215 4.215 4.613 -0.398 RESID 151 (A): C 175.013 175.013 176.113 -1.100 RESID 151 (A): CA 52.718 52.718 51.897 0.821 RESID 151 (A): CB 19.103 19.103 20.089 -0.986 RESID 151 (A): H 8.233 8.233 8.282 -0.049 RESID 152 (L): N 121.127 121.127 124.208 -3.081 RESID 152 (L): HA 4.271 4.271 4.705 -0.434 RESID 152 (L): C 174.537 174.537 175.930 -1.393 RESID 152 (L): CA 55.483 55.483 54.642 0.841 RESID 152 (L): CB 42.316 42.316 43.046 -0.730 RESID 152 (L): H 8.074 8.074 8.384 -0.310 RESID 153 (L): N 122.758 122.758 125.678 -2.920 RESID 153 (L): HA 4.259 4.259 4.750 -0.491 RESID 153 (L): C 174.440 174.440 176.179 -1.739 RESID 153 (L): CA 55.333 55.333 54.276 1.057 RESID 153 (L): CB 42.213 42.213 44.496 -2.283 RESID 153 (L): H 8.120 8.120 8.533 -0.413 RESID 154 (L): N 122.436 122.436 124.751 -2.315 RESID 154 (L): HA 4.335 4.335 4.438 -0.103 RESID 154 (L): C 174.442 174.442 176.552 -2.110 RESID 154 (L): CA 55.120 55.120 54.421 0.699 RESID 154 (L): CB 42.321 42.321 39.767 2.554 RESID 154 (L): H 8.113 8.113 8.519 -0.406 RESID 155 (S): N 115.934 115.934 117.946 -2.012 RESID 155 (S): HA 4.394 4.394 4.551 -0.157 RESID 155 (S): C 171.305 171.305 174.788 -3.483 RESID 155 (S): CA 58.354 58.354 57.738 0.616 RESID 155 (S): CB 63.907 63.907 63.894 0.013 RESID 155 (S): H 8.085 8.085 8.119 -0.034 RESID 156 (E): N 123.889 123.889 125.163 -1.274 RESID 156 (E): HA 4.524 4.524 4.503 0.021 RESID 156 (E): C 172.238 172.238 175.423 -3.185 RESID 156 (E): CA 54.405 54.405 54.287 0.118 RESID 156 (E): CB 29.734 29.734 29.490 0.244 RESID 156 (E): H 8.300 8.300 8.745 -0.445 RESID 157 (P): HA 4.367 4.367 4.502 -0.135 RESID 157 (P): C 175.106 175.106 175.952 -0.846 RESID 157 (P): CA 63.568 63.568 63.090 0.478 RESID 157 (P): CB 32.072 32.072 30.308 1.764 RESID 158 (S): N 115.276 115.276 114.172 1.104 RESID 158 (S): HA 4.341 4.341 4.512 -0.171 RESID 158 (S): C 173.174 173.174 175.007 -1.833 RESID 158 (S): CA 59.035 59.035 58.437 0.598 RESID 158 (S): CB 63.401 63.401 64.226 -0.825 RESID 158 (S): H 8.356 8.356 8.336 0.020 RESID 159 (L): N 126.925 126.925 123.934 2.991 RESID 159 (L): HA 4.164 4.164 4.439 -0.275 RESID 159 (L): C 175.170 175.170 177.465 -2.295 RESID 159 (L): CA 57.937 57.937 57.175 0.762 RESID 159 (L): CB 41.640 41.640 41.812 -0.172 RESID 159 (L): H 8.412 8.412 8.027 0.385 RESID 160 (L): N 118.775 118.775 114.906 3.869 RESID 160 (L): HA 3.833 3.833 3.947 -0.114 RESID 160 (L): C 175.413 175.413 178.341 -2.928 RESID 160 (L): CA 58.492 58.492 57.545 0.946 RESID 160 (L): CB 41.447 41.447 41.194 0.253 RESID 160 (L): H 7.981 7.981 7.958 0.023 RESID 161 (R): N 117.104 117.104 116.305 0.799 RESID 161 (R): HA 3.909 3.909 4.083 -0.174 RESID 161 (R): C 175.815 175.815 177.124 -1.309 RESID 161 (R): CA 59.036 59.036 58.667 0.369 RESID 161 (R): CB 29.695 29.695 29.478 0.217 RESID 161 (R): H 7.712 7.712 8.262 -0.550 RESID 162 (T): N 115.756 115.756 115.107 0.649 RESID 162 (T): HA 3.820 3.820 4.307 -0.487 RESID 162 (T): C 173.611 173.611 176.464 -2.853 RESID 162 (T): CA 66.867 66.867 64.830 2.037 RESID 162 (T): CB 68.815 68.815 69.324 -0.509 RESID 162 (T): H 7.891 7.891 7.669 0.222 RESID 163 (V): N 118.971 118.971 122.763 -3.792 RESID 163 (V): HA 3.538 3.538 3.466 0.072 RESID 163 (V): C 174.644 174.644 177.223 -2.579 RESID 163 (V): CA 65.928 65.928 65.582 0.346 RESID 163 (V): CB 31.644 31.644 31.373 0.271 RESID 163 (V): H 8.151 8.151 8.071 0.080 RESID 164 (Q): N 116.280 116.280 116.376 -0.096 RESID 164 (Q): HA 3.791 3.791 4.120 -0.329 RESID 164 (Q): C 174.600 174.600 176.488 -1.888 RESID 164 (Q): CA 58.194 58.194 57.462 0.732 RESID 164 (Q): CB 28.641 28.641 28.421 0.220 RESID 164 (Q): H 8.198 8.198 7.539 0.659 RESID 165 (Q): N 114.153 114.153 117.343 -3.190 RESID 165 (Q): HA 4.075 4.075 4.359 -0.284 RESID 165 (Q): C 173.327 173.327 175.613 -2.286 RESID 165 (Q): CA 55.807 55.807 54.684 1.123 RESID 165 (Q): CB 29.171 29.171 29.538 -0.367 RESID 165 (Q): H 7.181 7.181 7.766 -0.585 RESID 166 (I): N 125.188 125.188 123.081 2.107 RESID 166 (I): HA 3.475 3.475 4.147 -0.672 RESID 166 (I): C 171.731 171.731 174.576 -2.845 RESID 166 (I): CA 60.504 60.504 58.483 2.021 RESID 166 (I): CB 37.676 37.676 37.690 -0.014 RESID 166 (I): H 7.295 7.295 7.224 0.071 RESID 167 (P): HA 4.065 4.065 4.308 -0.243 RESID 167 (P): C 172.846 172.846 176.900 -4.054 RESID 167 (P): CA 64.504 64.504 64.102 0.402 RESID 167 (P): CB 31.753 31.753 31.684 0.069 RESID 168 (G): N 108.505 108.505 111.461 -2.956 RESID 168 (G): C 171.852 171.852 175.209 -3.357 RESID 168 (G): CA 45.089 45.089 45.115 -0.026 RESID 168 (G): H 8.167 8.167 8.243 -0.076 RESID 169 (V): N 120.690 120.690 122.567 -1.877 RESID 169 (V): HA 3.813 3.813 3.843 -0.030 RESID 169 (V): C 173.601 173.601 176.162 -2.561 RESID 169 (V): CA 64.821 64.821 65.707 -0.886 RESID 169 (V): CB 30.891 30.891 32.428 -1.537 RESID 169 (V): H 7.752 7.752 7.523 0.229 RESID 170 (G): N 106.148 106.148 104.922 1.226 RESID 170 (G): C 171.139 171.139 172.466 -1.327 RESID 170 (G): CA 45.086 45.086 44.680 0.406 RESID 170 (G): H 7.621 7.621 7.444 0.177 RESID 171 (K): N 116.745 116.745 120.893 -4.148 RESID 171 (K): HA 3.919 3.919 4.225 -0.306 RESID 171 (K): C 175.899 175.899 177.198 -1.299 RESID 171 (K): CA 59.123 59.123 57.130 1.993 RESID 171 (K): CB 33.035 33.035 32.902 0.133 RESID 171 (K): H 8.447 8.447 8.146 0.301 RESID 172 (V): N 118.206 118.206 120.273 -2.067 RESID 172 (V): HA 3.846 3.846 4.025 -0.179 RESID 172 (V): C 175.282 175.282 177.387 -2.105 RESID 172 (V): CA 65.146 65.146 64.192 0.954 RESID 172 (V): CB 31.895 31.895 31.690 0.205 RESID 172 (V): H 8.332 8.332 7.738 0.594 RESID 173 (K): N 115.136 115.136 119.817 -4.681 RESID 173 (K): HA 4.263 4.263 4.237 0.026 RESID 173 (K): C 174.708 174.708 178.069 -3.361 RESID 173 (K): CA 57.231 57.231 57.365 -0.134 RESID 173 (K): CB 33.157 33.157 32.596 0.561 RESID 173 (K): H 7.577 7.577 8.214 -0.637 RESID 174 (A): N 120.521 120.521 122.956 -2.435 RESID 174 (A): HA 3.891 3.891 4.199 -0.308 RESID 174 (A): C 172.263 172.263 176.718 -4.455 RESID 174 (A): CA 57.246 57.246 56.270 0.976 RESID 174 (A): CB 16.818 16.818 16.502 0.316 RESID 174 (A): H 7.343 7.343 8.441 -1.098 RESID 175 (P): HA 4.139 4.139 4.253 -0.114 RESID 175 (P): C 176.337 176.337 178.021 -1.684 RESID 175 (P): CA 65.832 65.832 65.469 0.363 RESID 175 (P): CB 31.012 31.012 31.209 -0.197 RESID 176 (L): N 116.309 116.309 118.347 -2.038 RESID 176 (L): HA 4.033 4.033 4.200 -0.167 RESID 176 (L): C 177.160 177.160 179.266 -2.106 RESID 176 (L): CA 57.268 57.268 57.255 0.014 RESID 176 (L): CB 41.489 41.489 41.868 -0.379 RESID 176 (L): H 6.713 6.713 7.311 -0.598 RESID 177 (L): N 118.755 118.755 120.547 -1.792 RESID 177 (L): HA 4.062 4.062 4.081 -0.019 RESID 177 (L): C 175.631 175.631 178.655 -3.024 RESID 177 (L): CA 57.865 57.865 58.271 -0.406 RESID 177 (L): CB 42.542 42.542 41.776 0.766 RESID 177 (L): H 7.660 7.660 8.457 -0.797 RESID 178 (L): N 117.692 117.692 116.047 1.645 RESID 178 (L): HA 4.134 4.134 4.566 -0.432 RESID 178 (L): C 175.473 175.473 177.980 -2.507 RESID 178 (L): CA 56.561 56.561 55.976 0.585 RESID 178 (L): CB 41.530 41.530 41.308 0.222 RESID 178 (L): H 7.764 7.764 8.055 -0.291 RESID 179 (Q): N 116.247 116.247 115.939 0.308 RESID 179 (Q): HA 3.927 3.927 4.216 -0.289 RESID 179 (Q): C 174.539 174.539 176.969 -2.430 RESID 179 (Q): CA 58.155 58.155 57.422 0.733 RESID 179 (Q): CB 28.664 28.664 28.733 -0.069 RESID 179 (Q): H 7.400 7.400 7.610 -0.210 RESID 180 (K): N 116.455 116.455 117.949 -1.494 RESID 180 (K): HA 3.929 3.929 4.195 -0.266 RESID 180 (K): C 172.875 172.875 176.352 -3.477 RESID 180 (K): CA 56.402 56.402 56.409 -0.007 RESID 180 (K): CB 33.473 33.473 34.223 -0.750 RESID 180 (K): H 6.811 6.811 7.506 -0.695 RESID 181 (F): N 117.211 117.211 119.568 -2.357 RESID 181 (F): HA 4.876 4.876 4.962 -0.086 RESID 181 (F): C 169.426 169.426 174.600 -5.174 RESID 181 (F): CA 53.706 53.706 55.304 -1.598 RESID 181 (F): CB 39.639 39.639 38.626 1.013 RESID 181 (F): H 8.188 8.188 8.328 -0.140 RESID 182 (P): HA 4.725 4.725 4.332 0.393 RESID 182 (P): C 173.784 173.784 176.480 -2.696 RESID 182 (P): CA 64.786 64.786 64.665 0.121 RESID 182 (P): CB 31.535 31.535 32.008 -0.473 RESID 183 (S): N 111.938 111.938 110.035 1.903 RESID 183 (S): HA 4.713 4.713 4.693 0.020 RESID 183 (S): C 171.493 171.493 173.977 -2.484 RESID 183 (S): CA 56.596 56.596 56.977 -0.381 RESID 183 (S): CB 66.911 66.911 65.349 1.562 RESID 183 (S): H 7.600 7.600 7.572 0.028 RESID 184 (I): N 122.582 122.582 121.349 1.233 RESID 184 (I): HA 3.721 3.721 3.918 -0.197 RESID 184 (I): C 175.198 175.198 177.112 -1.914 RESID 184 (I): CA 63.370 63.370 63.892 -0.522 RESID 184 (I): CB 37.080 37.080 37.563 -0.483 RESID 184 (I): H 9.208 9.208 8.560 0.648 RESID 185 (Q): N 121.937 121.937 120.901 1.036 RESID 185 (Q): HA 3.828 3.828 3.950 -0.122 RESID 185 (Q): C 175.550 175.550 178.538 -2.988 RESID 185 (Q): CA 59.681 59.681 59.497 0.184 RESID 185 (Q): CB 27.655 27.655 28.519 -0.864 RESID 185 (Q): H 8.658 8.658 8.409 0.249 RESID 186 (Q): N 116.878 116.878 119.229 -2.351 RESID 186 (Q): HA 4.022 4.022 4.118 -0.096 RESID 186 (Q): C 176.013 176.013 178.398 -2.385 RESID 186 (Q): CA 58.967 58.967 57.677 1.290 RESID 186 (Q): CB 29.740 29.740 28.661 1.079 RESID 186 (Q): H 7.695 7.695 7.738 -0.043 RESID 187 (L): N 120.828 120.828 121.460 -0.632 RESID 187 (L): HA 3.496 3.496 3.304 0.192 RESID 187 (L): C 174.815 174.815 178.930 -4.115 RESID 187 (L): CA 57.975 57.975 57.797 0.178 RESID 187 (L): CB 41.924 41.924 41.635 0.289 RESID 187 (L): H 8.034 8.034 7.862 0.172 RESID 188 (S): N 111.340 111.340 114.128 -2.788 RESID 188 (S): HA 3.205 3.205 4.149 -0.944 RESID 188 (S): C 171.627 171.627 175.903 -4.276 RESID 188 (S): CA 60.624 60.624 61.669 -1.045 RESID 188 (S): CB 62.962 62.962 62.800 0.162 RESID 188 (S): H 8.082 8.082 8.050 0.032 RESID 189 (N): N 116.522 116.522 119.592 -3.070 RESID 189 (N): HA 4.702 4.702 4.961 -0.259 RESID 189 (N): C 171.873 171.873 174.741 -2.868 RESID 189 (N): CA 52.786 52.786 53.007 -0.221 RESID 189 (N): CB 40.082 40.082 38.850 1.232 RESID 189 (N): H 6.988 6.988 7.429 -0.441 RESID 190 (A): N 124.523 124.523 122.703 1.820 RESID 190 (A): HA 4.172 4.172 4.266 -0.094 RESID 190 (A): C 174.825 174.825 177.875 -3.050 RESID 190 (A): CA 52.558 52.558 52.131 0.427 RESID 190 (A): CB 19.092 19.092 19.751 -0.659 RESID 190 (A): H 6.904 6.904 7.108 -0.204 RESID 191 (S): N 118.882 118.882 115.691 3.191 RESID 191 (S): HA 4.417 4.417 4.282 0.135 RESID 191 (S): C 172.472 172.472 176.077 -3.605 RESID 191 (S): CA 57.063 57.063 57.677 -0.614 RESID 191 (S): CB 65.194 65.194 63.871 1.323 RESID 191 (S): H 8.837 8.837 9.204 -0.367 RESID 192 (I): N 121.469 121.469 123.444 -1.975 RESID 192 (I): HA 3.554 3.554 3.743 -0.189 RESID 192 (I): C 175.254 175.254 178.284 -3.030 RESID 192 (I): CA 64.530 64.530 64.312 0.218 RESID 192 (I): CB 36.929 36.929 36.360 0.569 RESID 192 (I): H 8.719 8.719 8.614 0.105 RESID 193 (G): N 106.731 106.731 106.834 -0.103 RESID 193 (G): C 174.145 174.145 176.321 -2.176 RESID 193 (G): CA 46.862 46.862 47.005 -0.143 RESID 193 (G): H 8.480 8.480 8.638 -0.158 RESID 194 (E): N 121.047 121.047 121.705 -0.658 RESID 194 (E): HA 4.132 4.132 4.262 -0.130 RESID 194 (E): C 177.310 177.310 178.883 -1.573 RESID 194 (E): CA 59.150 59.150 58.359 0.791 RESID 194 (E): CB 30.467 30.467 29.711 0.756 RESID 194 (E): H 7.699 7.699 7.762 -0.063 RESID 195 (L): N 119.422 119.422 119.177 0.245 RESID 195 (L): HA 4.002 4.002 4.089 -0.087 RESID 195 (L): C 177.328 177.328 178.617 -1.289 RESID 195 (L): CA 57.922 57.922 57.362 0.560 RESID 195 (L): CB 43.573 43.573 42.033 1.540 RESID 195 (L): H 8.097 8.097 8.375 -0.278 RESID 196 (E): N 121.048 121.048 119.199 1.849 RESID 196 (E): HA 3.690 3.690 4.201 -0.511 RESID 196 (E): C 175.754 175.754 178.448 -2.694 RESID 196 (E): CA 58.911 58.911 58.959 -0.048 RESID 196 (E): CB 29.121 29.121 29.603 -0.482 RESID 196 (E): H 9.227 9.227 8.161 1.066 RESID 197 (Q): N 116.225 116.225 117.521 -1.296 RESID 197 (Q): HA 4.045 4.045 4.176 -0.131 RESID 197 (Q): C 173.330 173.330 177.102 -3.772 RESID 197 (Q): CA 58.040 58.040 58.315 -0.275 RESID 197 (Q): CB 28.990 28.990 28.444 0.546 RESID 197 (Q): H 7.195 7.195 7.754 -0.559 RESID 198 (V): N 114.843 114.843 112.408 2.435 RESID 198 (V): HA 4.177 4.177 4.381 -0.204 RESID 198 (V): C 174.247 174.247 176.488 -2.241 RESID 198 (V): CA 63.886 63.886 63.471 0.415 RESID 198 (V): CB 33.828 33.828 33.530 0.298 RESID 198 (V): H 7.595 7.595 7.475 0.120 RESID 199 (V): N 106.257 106.257 116.488 -10.231 RESID 199 (V): HA 4.682 4.682 4.602 0.080 RESID 199 (V): C 173.590 173.590 175.782 -2.192 RESID 199 (V): CA 60.622 60.622 61.993 -1.371 RESID 199 (V): CB 34.026 34.026 33.121 0.905 RESID 199 (V): H 7.741 7.741 7.844 -0.103 RESID 200 (G): N 111.054 111.054 106.761 4.293 RESID 200 (G): C 170.792 170.792 173.567 -2.775 RESID 200 (G): CA 44.883 44.883 45.639 -0.756 RESID 200 (G): H 8.120 8.120 7.508 0.612 RESID 201 (Q): N 119.321 119.321 120.156 -0.835 RESID 201 (Q): HA 3.742 3.742 4.010 -0.268 RESID 201 (Q): C 174.447 174.447 177.797 -3.350 RESID 201 (Q): CA 60.615 60.615 58.531 2.084 RESID 201 (Q): CB 29.192 29.192 28.619 0.574 RESID 201 (Q): H 8.661 8.661 8.759 -0.098 RESID 202 (A): N 121.961 121.961 122.234 -0.273 RESID 202 (A): HA 4.086 4.086 4.489 -0.403 RESID 202 (A): C 178.658 178.658 179.678 -1.020 RESID 202 (A): CA 55.675 55.675 54.605 1.071 RESID 202 (A): CB 18.003 18.003 18.104 -0.101 RESID 202 (A): H 8.447 8.447 8.612 -0.165 RESID 203 (V): N 118.956 118.956 118.097 0.859 RESID 203 (V): HA 3.761 3.761 3.965 -0.204 RESID 203 (V): C 175.289 175.289 178.046 -2.757 RESID 203 (V): CA 65.398 65.398 64.812 0.586 RESID 203 (V): CB 31.051 31.051 31.513 -0.462 RESID 203 (V): H 8.540 8.540 7.852 0.688 RESID 204 (A): N 122.844 122.844 122.871 -0.027 RESID 204 (A): HA 3.738 3.738 3.894 -0.156 RESID 204 (A): C 176.373 176.373 179.437 -3.064 RESID 204 (A): CA 56.002 56.002 55.419 0.584 RESID 204 (A): CB 20.101 20.101 18.030 2.071 RESID 204 (A): H 8.025 8.025 8.207 -0.182 RESID 205 (Q): N 114.385 114.385 118.112 -3.727 RESID 205 (Q): HA 3.907 3.907 3.877 0.030 RESID 205 (Q): C 176.477 176.477 178.641 -2.164 RESID 205 (Q): CA 59.128 59.128 59.362 -0.235 RESID 205 (Q): CB 28.032 28.032 28.746 -0.714 RESID 205 (Q): H 7.824 7.824 8.313 -0.489 RESID 206 (Q): N 119.529 119.529 118.266 1.263 RESID 206 (Q): HA 4.093 4.093 4.131 -0.038 RESID 206 (Q): C 176.612 176.612 178.121 -1.509 RESID 206 (Q): CA 59.089 59.089 58.416 0.673 RESID 206 (Q): CB 28.639 28.639 28.325 0.314 RESID 206 (Q): H 7.467 7.467 7.599 -0.132 RESID 207 (I): N 121.512 121.512 119.907 1.605 RESID 207 (I): HA 3.576 3.576 3.734 -0.158 RESID 207 (I): C 174.200 174.200 177.668 -3.468 RESID 207 (I): CA 65.601 65.601 64.956 0.645 RESID 207 (I): CB 38.245 38.245 38.110 0.135 RESID 207 (I): H 8.548 8.548 7.644 0.904 RESID 208 (H): N 117.504 117.504 119.797 -2.293 RESID 208 (H): HA 4.389 4.389 3.915 0.474 RESID 208 (H): C 175.924 175.924 177.021 -1.097 RESID 208 (H): CA 60.063 60.063 59.498 0.565 RESID 208 (H): CB 29.758 29.758 30.863 -1.105 RESID 208 (H): H 8.305 8.305 8.486 -0.181 RESID 209 (A): N 120.769 120.769 120.681 0.088 RESID 209 (A): HA 3.990 3.990 3.963 0.027 RESID 209 (A): C 176.760 176.760 179.010 -2.250 RESID 209 (A): CA 54.878 54.878 53.827 1.051 RESID 209 (A): CB 18.149 18.149 17.620 0.529 RESID 209 (A): H 8.244 8.244 8.540 -0.296 RESID 210 (F): N 119.492 119.492 120.596 -1.104 RESID 210 (F): HA 4.009 4.009 4.060 -0.051 RESID 210 (F): C 174.749 174.749 176.232 -1.483 RESID 210 (F): CA 61.281 61.281 61.909 -0.628 RESID 210 (F): CB 39.234 39.234 39.435 -0.201 RESID 210 (F): H 7.903 7.903 7.388 0.515 RESID 211 (F): N 113.158 113.158 113.237 -0.079 RESID 211 (F): HA 4.376 4.376 4.778 -0.402 RESID 211 (F): C 173.560 173.560 176.526 -2.966 RESID 211 (F): CA 60.418 60.418 58.236 2.182 RESID 211 (F): CB 39.638 39.638 38.497 1.141 RESID 211 (F): H 7.491 7.491 7.017 0.474 RESID 212 (T): N 111.345 111.345 114.344 -2.999 RESID 212 (T): HA 4.322 4.322 4.106 0.216 RESID 212 (T): C 171.555 171.555 175.163 -3.608 RESID 212 (T): CA 62.668 62.668 64.326 -1.658 RESID 212 (T): CB 69.933 69.933 68.990 0.943 RESID 212 (T): H 7.543 7.543 7.076 0.467 RESID 213 (Q): N 123.165 123.165 121.798 1.367 RESID 213 (Q): HA 4.547 4.547 4.621 -0.074 RESID 213 (Q): C 170.915 170.915 173.913 -2.998 RESID 213 (Q): CA 53.866 53.866 52.929 0.937 RESID 213 (Q): CB 28.679 28.679 29.922 -1.243 RESID 213 (Q): H 7.684 7.684 7.440 0.244 RESID 214 (P): HA 4.330 4.330 4.473 -0.143 RESID 214 (P): C 173.308 173.308 175.965 -2.657 RESID 214 (P): CA 63.434 63.434 63.108 0.326 RESID 214 (P): CB 31.934 31.934 32.537 -0.603 N HA C CA CB H RESID 134 (M): 0.388 -0.219 -2.138 0.741 1.837 -0.292 RESID 135 (L): -3.607 -0.414 -1.854 1.073 -0.587 -0.312 RESID 136 (V): 0.084 -0.066 -3.888 0.838 1.457 -0.378 RESID 137 (P): ----- -0.180 -2.186 -0.412 -0.502 ----- RESID 138 (R): -0.114 -0.219 -3.050 0.671 -0.087 -0.071 RESID 139 (G): -0.372 ----- -2.461 0.572 ----- 0.288 RESID 140 (S): -1.398 ----- -3.161 0.651 -0.280 0.447 RESID 141 (S): 5.599 -0.385 -1.871 0.787 -0.236 -0.096 RESID 142 (K): -2.331 -0.256 -2.113 0.590 -0.347 -0.398 RESID 143 (N): 0.608 0.063 -2.097 -0.077 0.959 -0.268 RESID 144 (P): ----- -0.215 -2.104 0.733 -0.254 ----- RESID 145 (L): -3.620 0.050 -2.264 -0.391 -0.528 -0.166 RESID 146 (L): 0.090 -0.016 -1.558 0.548 1.225 0.078 RESID 147 (G): -2.274 ----- -1.444 0.774 ----- 0.417 RESID 148 (K): -0.080 ----- ----- 0.917 0.544 -0.301 RESID 149 (K): -3.807 -0.148 -2.407 1.831 0.692 -0.008 RESID 150 (R): -4.471 -0.086 -2.121 0.674 0.845 -0.270 RESID 151 (A): -4.953 -0.398 -1.100 0.821 -0.986 -0.049 RESID 152 (L): -3.081 -0.434 -1.393 0.841 -0.730 -0.310 RESID 153 (L): -2.920 -0.491 -1.739 1.057 -2.283 -0.413 RESID 154 (L): -2.315 -0.103 -2.110 0.699 2.554 -0.406 RESID 155 (S): -2.012 -0.157 -3.483 0.616 0.013 -0.034 RESID 156 (E): -1.274 0.021 -3.185 0.118 0.244 -0.445 RESID 157 (P): ----- -0.135 -0.846 0.478 1.764 ----- RESID 158 (S): 1.104 -0.171 -1.833 0.598 -0.825 0.020 RESID 159 (L): 2.991 -0.275 -2.295 0.762 -0.172 0.385 RESID 160 (L): 3.869 -0.114 -2.928 0.946 0.253 0.023 RESID 161 (R): 0.799 -0.174 -1.309 0.369 0.217 -0.550 RESID 162 (T): 0.649 -0.487 -2.853 2.037 -0.509 0.222 RESID 163 (V): -3.792 0.072 -2.579 0.346 0.271 0.080 RESID 164 (Q): -0.096 -0.329 -1.888 0.732 0.220 0.659 RESID 165 (Q): -3.190 -0.284 -2.286 1.123 -0.367 -0.585 RESID 166 (I): 2.107 -0.672 -2.845 2.021 -0.014 0.071 RESID 167 (P): ----- -0.243 -4.054 0.402 0.069 ----- RESID 168 (G): -2.956 ----- -3.357 -0.026 ----- -0.076 RESID 169 (V): -1.877 -0.030 -2.561 -0.886 -1.537 0.229 RESID 170 (G): 1.226 ----- -1.327 0.406 ----- 0.177 RESID 171 (K): -4.148 -0.306 -1.299 1.993 0.133 0.301 RESID 172 (V): -2.067 -0.179 -2.105 0.954 0.205 0.594 RESID 173 (K): -4.681 0.026 -3.361 -0.134 0.561 -0.637 RESID 174 (A): -2.435 -0.308 -4.455 0.976 0.316 -1.098 RESID 175 (P): ----- -0.114 -1.684 0.363 -0.197 ----- RESID 176 (L): -2.038 -0.167 -2.106 0.014 -0.379 -0.598 RESID 177 (L): -1.792 -0.019 -3.024 -0.406 0.766 -0.797 RESID 178 (L): 1.645 -0.432 -2.507 0.585 0.222 -0.291 RESID 179 (Q): 0.308 -0.289 -2.430 0.733 -0.069 -0.210 RESID 180 (K): -1.494 -0.266 -3.477 -0.007 -0.750 -0.695 RESID 181 (F): -2.357 -0.086 -5.174 -1.598 1.013 -0.140 RESID 182 (P): ----- 0.393 -2.696 0.121 -0.473 ----- RESID 183 (S): 1.903 0.020 -2.484 -0.381 1.562 0.028 RESID 184 (I): 1.233 -0.197 -1.914 -0.522 -0.483 0.648 RESID 185 (Q): 1.036 -0.122 -2.988 0.184 -0.864 0.249 RESID 186 (Q): -2.351 -0.096 -2.385 1.290 1.079 -0.043 RESID 187 (L): -0.632 0.192 -4.115 0.178 0.289 0.172 RESID 188 (S): -2.788 -0.944 -4.276 -1.045 0.162 0.032 RESID 189 (N): -3.070 -0.259 -2.868 -0.221 1.232 -0.441 RESID 190 (A): 1.820 -0.094 -3.050 0.427 -0.659 -0.204 RESID 191 (S): 3.191 0.135 -3.605 -0.614 1.323 -0.367 RESID 192 (I): -1.975 -0.189 -3.030 0.218 0.569 0.105 RESID 193 (G): -0.103 ----- -2.176 -0.143 ----- -0.158 RESID 194 (E): -0.658 -0.130 -1.573 0.791 0.756 -0.063 RESID 195 (L): 0.245 -0.087 -1.289 0.560 1.540 -0.278 RESID 196 (E): 1.849 -0.511 -2.694 -0.048 -0.482 1.066 RESID 197 (Q): -1.296 -0.131 -3.772 -0.275 0.546 -0.559 RESID 198 (V): 2.435 -0.204 -2.241 0.415 0.298 0.120 RESID 199 (V): -10.231 0.080 -2.192 -1.371 0.905 -0.103 RESID 200 (G): 4.293 ----- -2.775 -0.756 ----- 0.612 RESID 201 (Q): -0.835 -0.268 -3.350 2.084 0.574 -0.098 RESID 202 (A): -0.273 -0.403 -1.020 1.071 -0.101 -0.165 RESID 203 (V): 0.859 -0.204 -2.757 0.586 -0.462 0.688 RESID 204 (A): -0.027 -0.156 -3.064 0.584 2.071 -0.182 RESID 205 (Q): -3.727 0.030 -2.164 -0.235 -0.714 -0.489 RESID 206 (Q): 1.263 -0.038 -1.509 0.673 0.314 -0.132 RESID 207 (I): 1.605 -0.158 -3.468 0.645 0.135 0.904 RESID 208 (H): -2.293 0.474 -1.097 0.565 -1.105 -0.181 RESID 209 (A): 0.088 0.027 -2.250 1.051 0.529 -0.296 RESID 210 (F): -1.104 -0.051 -1.483 -0.628 -0.201 0.515 RESID 211 (F): -0.079 -0.402 -2.966 2.182 1.141 0.474 RESID 212 (T): -2.999 0.216 -3.608 -1.658 0.943 0.467 RESID 213 (Q): 1.367 -0.074 -2.998 0.937 -1.243 0.244 RESID 214 (P): ----- -0.143 -2.657 0.326 -0.603 ----- DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 74 Average Difference: 0.829 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 86 Average Difference: 0.130 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 2.656 ppm Count: 81 Average Difference: 2.513 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 82 Average Difference: -0.411 +/- 0.778 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 76 Average Difference: -0.175 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 74 Average Difference: 0.045 +/- 0.407 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.138 0.411 RESID 133 (H): C 172.275 172.275 173.790 -1.515 RESID 133 (H): CA 56.202 56.202 57.964 -1.762 RESID 133 (H): CB 30.294 30.294 28.765 1.529 RESID 134 (M): N 120.816 120.816 121.005 -0.189 RESID 134 (M): HA 4.357 4.357 4.637 -0.280 RESID 134 (M): C 172.968 172.968 174.782 -1.814 RESID 134 (M): CA 55.497 55.497 54.862 0.635 RESID 134 (M): CB 32.805 32.805 33.974 -1.169 RESID 134 (M): H 8.098 8.098 8.065 0.033 RESID 135 (L): N 123.498 123.498 127.556 -4.058 RESID 135 (L): HA 4.321 4.321 4.694 -0.373 RESID 135 (L): C 174.116 174.116 175.782 -1.666 RESID 135 (L): CA 55.163 55.163 53.850 1.313 RESID 135 (L): CB 42.265 42.265 41.116 1.149 RESID 135 (L): H 8.193 8.193 8.636 -0.443 RESID 136 (V): N 122.469 122.469 127.116 -4.647 RESID 136 (V): HA 4.369 4.369 4.525 -0.156 RESID 136 (V): C 171.506 171.506 174.018 -2.512 RESID 136 (V): CA 59.696 59.696 58.544 1.152 RESID 136 (V): CB 32.731 32.731 34.145 -1.414 RESID 136 (V): H 8.018 8.018 8.290 -0.272 RESID 137 (P): HA 4.358 4.358 4.464 -0.106 RESID 137 (P): C 174.241 174.241 175.913 -1.672 RESID 137 (P): CA 63.031 63.031 62.906 0.126 RESID 137 (P): CB 31.916 31.916 31.919 -0.003 RESID 138 (R): N 121.990 121.990 124.104 -2.114 RESID 138 (R): HA 4.247 4.247 4.279 -0.032 RESID 138 (R): C 174.361 174.361 178.169 -3.808 RESID 138 (R): CA 56.496 56.496 56.707 -0.211 RESID 138 (R): CB 30.731 30.731 30.203 0.528 RESID 138 (R): H 8.449 8.449 8.467 -0.018 RESID 139 (G): N 110.513 110.513 114.867 -4.354 RESID 139 (G): C 171.411 171.411 174.402 -2.991 RESID 139 (G): CA 45.260 45.260 45.258 0.002 RESID 139 (G): H 8.485 8.485 8.774 -0.289 RESID 140 (S): N 115.549 115.549 120.690 -5.141 RESID 140 (S): C 171.654 171.654 173.292 -1.638 RESID 140 (S): CA 58.455 58.455 57.405 1.050 RESID 140 (S): CB 64.052 64.052 64.725 -0.673 RESID 140 (S): H 8.156 8.156 8.162 -0.006 RESID 141 (S): N 123.689 123.689 120.612 3.077 RESID 141 (S): HA 4.311 4.311 4.561 -0.250 RESID 141 (S): C 172.089 172.089 173.806 -1.717 RESID 141 (S): CA 58.751 58.751 58.365 0.386 RESID 141 (S): CB 63.675 63.675 63.181 0.494 RESID 141 (S): H 8.276 8.276 8.451 -0.175 RESID 142 (K): N 122.762 122.762 124.545 -1.783 RESID 142 (K): HA 4.281 4.281 4.621 -0.340 RESID 142 (K): C 173.230 173.230 174.552 -1.322 RESID 142 (K): CA 56.080 56.080 55.470 0.610 RESID 142 (K): CB 32.971 32.971 35.653 -2.682 RESID 142 (K): H 8.255 8.255 8.280 -0.025 RESID 143 (N): N 120.224 120.224 119.715 0.509 RESID 143 (N): HA 4.901 4.901 4.994 -0.093 RESID 143 (N): C 171.174 171.174 173.248 -2.074 RESID 143 (N): CA 51.156 51.156 51.561 -0.405 RESID 143 (N): CB 38.944 38.944 40.171 -1.227 RESID 143 (N): H 8.251 8.251 8.562 -0.311 RESID 144 (P): HA 4.359 4.359 4.695 -0.336 RESID 144 (P): C 174.460 174.460 175.960 -1.500 RESID 144 (P): CA 63.616 63.616 62.847 0.769 RESID 144 (P): CB 31.988 31.988 30.578 1.409 RESID 145 (L): N 120.059 120.059 122.367 -2.308 RESID 145 (L): HA 4.232 4.232 4.392 -0.160 RESID 145 (L): C 174.882 174.882 176.396 -1.514 RESID 145 (L): CA 55.496 55.496 55.697 -0.201 RESID 145 (L): CB 41.789 41.789 42.930 -1.141 RESID 145 (L): H 8.132 8.132 8.027 0.105 RESID 146 (L): N 121.075 121.075 121.643 -0.568 RESID 146 (L): HA 4.275 4.275 4.586 -0.311 RESID 146 (L): C 175.130 175.130 175.553 -0.423 RESID 146 (L): CA 55.386 55.386 55.125 0.261 RESID 146 (L): CB 42.294 42.294 41.313 0.981 RESID 146 (L): H 7.768 7.768 8.054 -0.286 RESID 147 (G): N 109.343 109.343 112.475 -3.132 RESID 147 (G): C 171.604 171.604 173.100 -1.496 RESID 147 (G): CA 45.416 45.416 44.960 0.456 RESID 147 (G): H 8.241 8.241 8.076 0.165 RESID 148 (K): N 120.898 120.898 120.239 0.659 RESID 148 (K): CA 56.539 56.539 55.380 1.159 RESID 148 (K): CB 32.892 32.892 34.227 -1.335 RESID 148 (K): H 8.080 8.080 8.304 -0.224 RESID 149 (K): N 121.952 121.952 121.709 0.243 RESID 149 (K): HA 4.226 4.226 4.449 -0.223 RESID 149 (K): C 174.134 174.134 176.665 -2.531 RESID 149 (K): CA 56.672 56.672 55.666 1.006 RESID 149 (K): CB 32.888 32.888 33.256 -0.368 RESID 149 (K): H 8.278 8.278 8.384 -0.106 RESID 150 (R): N 122.068 122.068 121.713 0.355 RESID 150 (R): HA 4.194 4.194 4.341 -0.147 RESID 150 (R): C 173.380 173.380 175.472 -2.092 RESID 150 (R): CA 56.557 56.557 56.073 0.484 RESID 150 (R): CB 30.691 30.691 28.534 2.157 RESID 150 (R): H 8.267 8.267 8.583 -0.316 RESID 151 (A): N 124.570 124.570 128.428 -3.858 RESID 151 (A): HA 4.215 4.215 4.427 -0.212 RESID 151 (A): C 175.013 175.013 175.934 -0.921 RESID 151 (A): CA 52.718 52.718 51.936 0.782 RESID 151 (A): CB 19.103 19.103 20.253 -1.150 RESID 151 (A): H 8.233 8.233 8.361 -0.128 RESID 152 (L): N 121.127 121.127 126.058 -4.931 RESID 152 (L): HA 4.271 4.271 4.683 -0.412 RESID 152 (L): C 174.537 174.537 175.745 -1.208 RESID 152 (L): CA 55.483 55.483 54.342 1.141 RESID 152 (L): CB 42.316 42.316 42.928 -0.612 RESID 152 (L): H 8.074 8.074 8.248 -0.174 RESID 153 (L): N 122.758 122.758 125.523 -2.765 RESID 153 (L): HA 4.259 4.259 4.615 -0.356 RESID 153 (L): C 174.440 174.440 177.131 -2.691 RESID 153 (L): CA 55.333 55.333 53.386 1.947 RESID 153 (L): CB 42.213 42.213 42.733 -0.520 RESID 153 (L): H 8.120 8.120 8.457 -0.337 RESID 154 (L): N 122.436 122.436 125.498 -3.062 RESID 154 (L): HA 4.335 4.335 4.383 -0.048 RESID 154 (L): C 174.442 174.442 176.278 -1.836 RESID 154 (L): CA 55.120 55.120 54.434 0.686 RESID 154 (L): CB 42.321 42.321 40.269 2.052 RESID 154 (L): H 8.113 8.113 8.466 -0.353 RESID 155 (S): N 115.934 115.934 121.136 -5.202 RESID 155 (S): HA 4.394 4.394 4.553 -0.159 RESID 155 (S): C 171.305 171.305 173.939 -2.634 RESID 155 (S): CA 58.354 58.354 58.264 0.090 RESID 155 (S): CB 63.907 63.907 63.258 0.649 RESID 155 (S): H 8.085 8.085 8.096 -0.011 RESID 156 (E): N 123.889 123.889 127.410 -3.521 RESID 156 (E): HA 4.524 4.524 4.631 -0.107 RESID 156 (E): C 172.238 172.238 175.504 -3.266 RESID 156 (E): CA 54.405 54.405 53.734 0.671 RESID 156 (E): CB 29.734 29.734 29.233 0.501 RESID 156 (E): H 8.300 8.300 8.236 0.064 RESID 157 (P): HA 4.367 4.367 4.507 -0.140 RESID 157 (P): C 175.106 175.106 176.125 -1.019 RESID 157 (P): CA 63.568 63.568 62.834 0.734 RESID 157 (P): CB 32.072 32.072 31.918 0.154 RESID 158 (S): N 115.276 115.276 117.004 -1.728 RESID 158 (S): HA 4.341 4.341 4.377 -0.036 RESID 158 (S): C 173.174 173.174 174.775 -1.601 RESID 158 (S): CA 59.035 59.035 58.334 0.701 RESID 158 (S): CB 63.401 63.401 62.843 0.558 RESID 158 (S): H 8.356 8.356 8.092 0.264 RESID 159 (L): N 126.925 126.925 125.465 1.460 RESID 159 (L): HA 4.164 4.164 4.350 -0.186 RESID 159 (L): C 175.170 175.170 178.365 -3.195 RESID 159 (L): CA 57.937 57.937 56.001 1.936 RESID 159 (L): CB 41.640 41.640 42.383 -0.743 RESID 159 (L): H 8.412 8.412 7.994 0.418 RESID 160 (L): N 118.775 118.775 118.687 0.088 RESID 160 (L): HA 3.833 3.833 3.977 -0.144 RESID 160 (L): C 175.413 175.413 178.130 -2.717 RESID 160 (L): CA 58.492 58.492 58.229 0.263 RESID 160 (L): CB 41.447 41.447 40.487 0.960 RESID 160 (L): H 7.981 7.981 8.165 -0.184 RESID 161 (R): N 117.104 117.104 117.655 -0.551 RESID 161 (R): HA 3.909 3.909 4.229 -0.320 RESID 161 (R): C 175.815 175.815 177.087 -1.272 RESID 161 (R): CA 59.036 59.036 58.551 0.485 RESID 161 (R): CB 29.695 29.695 29.463 0.232 RESID 161 (R): H 7.712 7.712 8.412 -0.700 RESID 162 (T): N 115.756 115.756 115.571 0.185 RESID 162 (T): HA 3.820 3.820 4.404 -0.584 RESID 162 (T): C 173.611 173.611 176.472 -2.861 RESID 162 (T): CA 66.867 66.867 65.378 1.489 RESID 162 (T): CB 68.815 68.815 69.190 -0.375 RESID 162 (T): H 7.891 7.891 7.338 0.553 RESID 163 (V): N 118.971 118.971 122.998 -4.027 RESID 163 (V): HA 3.538 3.538 3.727 -0.189 RESID 163 (V): C 174.644 174.644 176.701 -2.057 RESID 163 (V): CA 65.928 65.928 65.643 0.285 RESID 163 (V): CB 31.644 31.644 31.134 0.510 RESID 163 (V): H 8.151 8.151 8.650 -0.499 RESID 164 (Q): N 116.280 116.280 115.321 0.959 RESID 164 (Q): HA 3.791 3.791 4.246 -0.455 RESID 164 (Q): C 174.600 174.600 176.392 -1.792 RESID 164 (Q): CA 58.194 58.194 57.086 1.108 RESID 164 (Q): CB 28.641 28.641 28.434 0.207 RESID 164 (Q): H 8.198 8.198 7.624 0.574 RESID 165 (Q): N 114.153 114.153 117.986 -3.833 RESID 165 (Q): HA 4.075 4.075 4.297 -0.222 RESID 165 (Q): C 173.327 173.327 176.089 -2.762 RESID 165 (Q): CA 55.807 55.807 55.156 0.651 RESID 165 (Q): CB 29.171 29.171 29.473 -0.302 RESID 165 (Q): H 7.181 7.181 7.646 -0.465 RESID 166 (I): N 125.188 125.188 122.694 2.494 RESID 166 (I): HA 3.475 3.475 3.712 -0.237 RESID 166 (I): C 171.731 171.731 174.194 -2.463 RESID 166 (I): CA 60.504 60.504 59.254 1.250 RESID 166 (I): CB 37.676 37.676 37.519 0.157 RESID 166 (I): H 7.295 7.295 7.138 0.157 RESID 167 (P): HA 4.065 4.065 4.311 -0.246 RESID 167 (P): C 172.846 172.846 177.174 -4.328 RESID 167 (P): CA 64.504 64.504 63.950 0.554 RESID 167 (P): CB 31.753 31.753 31.701 0.052 RESID 168 (G): N 108.505 108.505 110.851 -2.346 RESID 168 (G): C 171.852 171.852 175.412 -3.560 RESID 168 (G): CA 45.089 45.089 45.098 -0.009 RESID 168 (G): H 8.167 8.167 8.244 -0.077 RESID 169 (V): N 120.690 120.690 121.980 -1.290 RESID 169 (V): HA 3.813 3.813 3.743 0.070 RESID 169 (V): C 173.601 173.601 176.868 -3.267 RESID 169 (V): CA 64.821 64.821 65.119 -0.298 RESID 169 (V): CB 30.891 30.891 32.290 -1.399 RESID 169 (V): H 7.752 7.752 7.625 0.127 RESID 170 (G): N 106.148 106.148 106.822 -0.674 RESID 170 (G): C 171.139 171.139 175.315 -4.176 RESID 170 (G): CA 45.086 45.086 44.821 0.265 RESID 170 (G): H 7.621 7.621 7.882 -0.261 RESID 171 (K): N 116.745 116.745 122.924 -6.179 RESID 171 (K): HA 3.919 3.919 4.026 -0.107 RESID 171 (K): C 175.899 175.899 176.976 -1.077 RESID 171 (K): CA 59.123 59.123 57.734 1.389 RESID 171 (K): CB 33.035 33.035 32.184 0.851 RESID 171 (K): H 8.447 8.447 8.571 -0.124 RESID 172 (V): N 118.206 118.206 119.324 -1.118 RESID 172 (V): HA 3.846 3.846 3.892 -0.046 RESID 172 (V): C 175.282 175.282 176.696 -1.414 RESID 172 (V): CA 65.146 65.146 64.782 0.364 RESID 172 (V): CB 31.895 31.895 31.654 0.241 RESID 172 (V): H 8.332 8.332 7.641 0.691 RESID 173 (K): N 115.136 115.136 118.238 -3.102 RESID 173 (K): HA 4.263 4.263 4.277 -0.014 RESID 173 (K): C 174.708 174.708 177.802 -3.094 RESID 173 (K): CA 57.231 57.231 57.064 0.167 RESID 173 (K): CB 33.157 33.157 32.471 0.686 RESID 173 (K): H 7.577 7.577 7.994 -0.417 RESID 174 (A): N 120.521 120.521 123.683 -3.162 RESID 174 (A): HA 3.891 3.891 4.165 -0.274 RESID 174 (A): C 172.263 172.263 176.747 -4.484 RESID 174 (A): CA 57.246 57.246 56.517 0.729 RESID 174 (A): CB 16.818 16.818 16.402 0.416 RESID 174 (A): H 7.343 7.343 7.477 -0.134 RESID 175 (P): HA 4.139 4.139 4.284 -0.145 RESID 175 (P): C 176.337 176.337 177.872 -1.535 RESID 175 (P): CA 65.832 65.832 65.288 0.544 RESID 175 (P): CB 31.012 31.012 31.174 -0.163 RESID 176 (L): N 116.309 116.309 119.085 -2.776 RESID 176 (L): HA 4.033 4.033 4.200 -0.167 RESID 176 (L): C 177.160 177.160 179.206 -2.046 RESID 176 (L): CA 57.268 57.268 57.513 -0.245 RESID 176 (L): CB 41.489 41.489 41.929 -0.440 RESID 176 (L): H 6.713 6.713 7.673 -0.960 RESID 177 (L): N 118.755 118.755 120.216 -1.461 RESID 177 (L): HA 4.062 4.062 4.354 -0.292 RESID 177 (L): C 175.631 175.631 178.708 -3.077 RESID 177 (L): CA 57.865 57.865 57.456 0.409 RESID 177 (L): CB 42.542 42.542 41.283 1.259 RESID 177 (L): H 7.660 7.660 8.705 -1.045 RESID 178 (L): N 117.692 117.692 118.331 -0.639 RESID 178 (L): HA 4.134 4.134 4.288 -0.154 RESID 178 (L): C 175.473 175.473 177.135 -1.662 RESID 178 (L): CA 56.561 56.561 56.398 0.163 RESID 178 (L): CB 41.530 41.530 41.803 -0.273 RESID 178 (L): H 7.764 7.764 7.838 -0.074 RESID 179 (Q): N 116.247 116.247 116.813 -0.566 RESID 179 (Q): HA 3.927 3.927 4.214 -0.287 RESID 179 (Q): C 174.539 174.539 176.799 -2.260 RESID 179 (Q): CA 58.155 58.155 57.291 0.864 RESID 179 (Q): CB 28.664 28.664 29.156 -0.492 RESID 179 (Q): H 7.400 7.400 7.504 -0.104 RESID 180 (K): N 116.455 116.455 118.517 -2.062 RESID 180 (K): HA 3.929 3.929 4.311 -0.382 RESID 180 (K): C 172.875 172.875 176.707 -3.832 RESID 180 (K): CA 56.402 56.402 56.423 -0.021 RESID 180 (K): CB 33.473 33.473 33.966 -0.493 RESID 180 (K): H 6.811 6.811 7.681 -0.870 RESID 181 (F): N 117.211 117.211 120.838 -3.627 RESID 181 (F): HA 4.876 4.876 4.769 0.107 RESID 181 (F): C 169.426 169.426 174.679 -5.253 RESID 181 (F): CA 53.706 53.706 56.062 -2.356 RESID 181 (F): CB 39.639 39.639 38.109 1.530 RESID 181 (F): H 8.188 8.188 8.387 -0.199 RESID 182 (P): HA 4.725 4.725 4.317 0.408 RESID 182 (P): C 173.784 173.784 176.568 -2.784 RESID 182 (P): CA 64.786 64.786 64.238 0.548 RESID 182 (P): CB 31.535 31.535 32.204 -0.669 RESID 183 (S): N 111.938 111.938 109.313 2.625 RESID 183 (S): HA 4.713 4.713 4.651 0.062 RESID 183 (S): C 171.493 171.493 174.316 -2.823 RESID 183 (S): CA 56.596 56.596 56.731 -0.135 RESID 183 (S): CB 66.911 66.911 65.192 1.719 RESID 183 (S): H 7.600 7.600 7.652 -0.052 RESID 184 (I): N 122.582 122.582 121.176 1.406 RESID 184 (I): HA 3.721 3.721 3.780 -0.059 RESID 184 (I): C 175.198 175.198 176.767 -1.569 RESID 184 (I): CA 63.370 63.370 64.392 -1.022 RESID 184 (I): CB 37.080 37.080 37.154 -0.074 RESID 184 (I): H 9.208 9.208 8.693 0.515 RESID 185 (Q): N 121.937 121.937 120.235 1.702 RESID 185 (Q): HA 3.828 3.828 3.924 -0.096 RESID 185 (Q): C 175.550 175.550 178.261 -2.711 RESID 185 (Q): CA 59.681 59.681 59.129 0.552 RESID 185 (Q): CB 27.655 27.655 27.804 -0.149 RESID 185 (Q): H 8.658 8.658 8.497 0.161 RESID 186 (Q): N 116.878 116.878 118.955 -2.077 RESID 186 (Q): HA 4.022 4.022 4.129 -0.107 RESID 186 (Q): C 176.013 176.013 178.247 -2.234 RESID 186 (Q): CA 58.967 58.967 57.604 1.363 RESID 186 (Q): CB 29.740 29.740 28.830 0.910 RESID 186 (Q): H 7.695 7.695 7.646 0.049 RESID 187 (L): N 120.828 120.828 121.460 -0.632 RESID 187 (L): HA 3.496 3.496 3.052 0.444 RESID 187 (L): C 174.815 174.815 179.119 -4.304 RESID 187 (L): CA 57.975 57.975 57.871 0.104 RESID 187 (L): CB 41.924 41.924 41.571 0.353 RESID 187 (L): H 8.034 8.034 7.899 0.135 RESID 188 (S): N 111.340 111.340 113.086 -1.746 RESID 188 (S): HA 3.205 3.205 4.126 -0.921 RESID 188 (S): C 171.627 171.627 175.482 -3.855 RESID 188 (S): CA 60.624 60.624 60.998 -0.374 RESID 188 (S): CB 62.962 62.962 62.979 -0.017 RESID 188 (S): H 8.082 8.082 7.888 0.194 RESID 189 (N): N 116.522 116.522 117.420 -0.898 RESID 189 (N): HA 4.702 4.702 4.603 0.099 RESID 189 (N): C 171.873 171.873 174.665 -2.792 RESID 189 (N): CA 52.786 52.786 52.613 0.173 RESID 189 (N): CB 40.082 40.082 38.945 1.137 RESID 189 (N): H 6.988 6.988 7.263 -0.275 RESID 190 (A): N 124.523 124.523 122.364 2.159 RESID 190 (A): HA 4.172 4.172 4.367 -0.195 RESID 190 (A): C 174.825 174.825 177.429 -2.604 RESID 190 (A): CA 52.558 52.558 52.462 0.096 RESID 190 (A): CB 19.092 19.092 20.219 -1.127 RESID 190 (A): H 6.904 6.904 7.191 -0.287 RESID 191 (S): N 118.882 118.882 116.229 2.653 RESID 191 (S): HA 4.417 4.417 4.416 0.001 RESID 191 (S): C 172.472 172.472 175.901 -3.429 RESID 191 (S): CA 57.063 57.063 58.761 -1.698 RESID 191 (S): CB 65.194 65.194 63.690 1.504 RESID 191 (S): H 8.837 8.837 9.107 -0.270 RESID 192 (I): N 121.469 121.469 123.851 -2.382 RESID 192 (I): HA 3.554 3.554 3.798 -0.244 RESID 192 (I): C 175.254 175.254 178.306 -3.052 RESID 192 (I): CA 64.530 64.530 64.747 -0.217 RESID 192 (I): CB 36.929 36.929 36.846 0.083 RESID 192 (I): H 8.719 8.719 8.574 0.145 RESID 193 (G): N 106.731 106.731 106.750 -0.019 RESID 193 (G): C 174.145 174.145 176.377 -2.232 RESID 193 (G): CA 46.862 46.862 47.021 -0.159 RESID 193 (G): H 8.480 8.480 8.720 -0.240 RESID 194 (E): N 121.047 121.047 122.235 -1.188 RESID 194 (E): HA 4.132 4.132 4.608 -0.476 RESID 194 (E): C 177.310 177.310 178.947 -1.637 RESID 194 (E): CA 59.150 59.150 58.235 0.915 RESID 194 (E): CB 30.467 30.467 29.780 0.687 RESID 194 (E): H 7.699 7.699 7.772 -0.073 RESID 195 (L): N 119.422 119.422 119.336 0.086 RESID 195 (L): HA 4.002 4.002 4.177 -0.175 RESID 195 (L): C 177.328 177.328 178.618 -1.290 RESID 195 (L): CA 57.922 57.922 57.664 0.258 RESID 195 (L): CB 43.573 43.573 42.081 1.492 RESID 195 (L): H 8.097 8.097 8.306 -0.209 RESID 196 (E): N 121.048 121.048 120.046 1.002 RESID 196 (E): HA 3.690 3.690 4.163 -0.473 RESID 196 (E): C 175.754 175.754 179.397 -3.643 RESID 196 (E): CA 58.911 58.911 59.667 -0.756 RESID 196 (E): CB 29.121 29.121 29.280 -0.159 RESID 196 (E): H 9.227 9.227 8.378 0.849 RESID 197 (Q): N 116.225 116.225 117.716 -1.491 RESID 197 (Q): HA 4.045 4.045 4.143 -0.098 RESID 197 (Q): C 173.330 173.330 177.781 -4.451 RESID 197 (Q): CA 58.040 58.040 58.145 -0.105 RESID 197 (Q): CB 28.990 28.990 28.985 0.005 RESID 197 (Q): H 7.195 7.195 7.810 -0.615 RESID 198 (V): N 114.843 114.843 112.257 2.586 RESID 198 (V): HA 4.177 4.177 4.324 -0.147 RESID 198 (V): C 174.247 174.247 176.757 -2.510 RESID 198 (V): CA 63.886 63.886 64.285 -0.399 RESID 198 (V): CB 33.828 33.828 33.575 0.253 RESID 198 (V): H 7.595 7.595 7.544 0.051 RESID 199 (V): N 106.257 106.257 116.734 -10.477 RESID 199 (V): HA 4.682 4.682 4.568 0.114 RESID 199 (V): C 173.590 173.590 176.602 -3.012 RESID 199 (V): CA 60.622 60.622 62.031 -1.409 RESID 199 (V): CB 34.026 34.026 33.358 0.668 RESID 199 (V): H 7.741 7.741 8.417 -0.676 RESID 200 (G): N 111.054 111.054 106.368 4.686 RESID 200 (G): C 170.792 170.792 173.813 -3.021 RESID 200 (G): CA 44.883 44.883 44.788 0.095 RESID 200 (G): H 8.120 8.120 7.466 0.654 RESID 201 (Q): N 119.321 119.321 121.113 -1.792 RESID 201 (Q): HA 3.742 3.742 3.972 -0.230 RESID 201 (Q): C 174.447 174.447 177.749 -3.302 RESID 201 (Q): CA 60.615 60.615 59.165 1.450 RESID 201 (Q): CB 29.192 29.192 28.753 0.439 RESID 201 (Q): H 8.661 8.661 8.796 -0.135 RESID 202 (A): N 121.961 121.961 121.797 0.164 RESID 202 (A): HA 4.086 4.086 4.171 -0.085 RESID 202 (A): C 178.658 178.658 179.284 -0.626 RESID 202 (A): CA 55.675 55.675 55.059 0.616 RESID 202 (A): CB 18.003 18.003 17.561 0.442 RESID 202 (A): H 8.447 8.447 8.536 -0.089 RESID 203 (V): N 118.956 118.956 118.702 0.254 RESID 203 (V): HA 3.761 3.761 3.673 0.088 RESID 203 (V): C 175.289 175.289 178.077 -2.788 RESID 203 (V): CA 65.398 65.398 65.325 0.073 RESID 203 (V): CB 31.051 31.051 30.822 0.229 RESID 203 (V): H 8.540 8.540 7.867 0.673 RESID 204 (A): N 122.844 122.844 122.457 0.387 RESID 204 (A): HA 3.738 3.738 3.938 -0.200 RESID 204 (A): C 176.373 176.373 179.930 -3.557 RESID 204 (A): CA 56.002 56.002 55.571 0.431 RESID 204 (A): CB 20.101 20.101 18.136 1.965 RESID 204 (A): H 8.025 8.025 8.330 -0.305 RESID 205 (Q): N 114.385 114.385 117.954 -3.569 RESID 205 (Q): HA 3.907 3.907 3.949 -0.042 RESID 205 (Q): C 176.477 176.477 178.776 -2.299 RESID 205 (Q): CA 59.128 59.128 59.033 0.095 RESID 205 (Q): CB 28.032 28.032 28.306 -0.274 RESID 205 (Q): H 7.824 7.824 8.199 -0.375 RESID 206 (Q): N 119.529 119.529 117.350 2.179 RESID 206 (Q): HA 4.093 4.093 4.167 -0.074 RESID 206 (Q): C 176.612 176.612 178.366 -1.754 RESID 206 (Q): CA 59.089 59.089 58.474 0.615 RESID 206 (Q): CB 28.639 28.639 28.415 0.224 RESID 206 (Q): H 7.467 7.467 7.625 -0.158 RESID 207 (I): N 121.512 121.512 119.852 1.660 RESID 207 (I): HA 3.576 3.576 3.723 -0.147 RESID 207 (I): C 174.200 174.200 177.600 -3.400 RESID 207 (I): CA 65.601 65.601 65.243 0.358 RESID 207 (I): CB 38.245 38.245 38.391 -0.146 RESID 207 (I): H 8.548 8.548 7.998 0.550 RESID 208 (H): N 117.504 117.504 119.558 -2.054 RESID 208 (H): HA 4.389 4.389 4.012 0.377 RESID 208 (H): C 175.924 175.924 176.856 -0.932 RESID 208 (H): CA 60.063 60.063 59.221 0.841 RESID 208 (H): CB 29.758 29.758 30.616 -0.858 RESID 208 (H): H 8.305 8.305 8.532 -0.227 RESID 209 (A): N 120.769 120.769 120.631 0.138 RESID 209 (A): HA 3.990 3.990 4.028 -0.038 RESID 209 (A): C 176.760 176.760 178.609 -1.849 RESID 209 (A): CA 54.878 54.878 53.814 1.064 RESID 209 (A): CB 18.149 18.149 17.785 0.364 RESID 209 (A): H 8.244 8.244 8.593 -0.349 RESID 210 (F): N 119.492 119.492 119.573 -0.081 RESID 210 (F): HA 4.009 4.009 4.104 -0.095 RESID 210 (F): C 174.749 174.749 175.361 -0.612 RESID 210 (F): CA 61.281 61.281 61.281 0.000 RESID 210 (F): CB 39.234 39.234 39.626 -0.392 RESID 210 (F): H 7.903 7.903 7.323 0.580 RESID 211 (F): N 113.158 113.158 111.381 1.777 RESID 211 (F): HA 4.376 4.376 4.587 -0.211 RESID 211 (F): C 173.560 173.560 176.518 -2.958 RESID 211 (F): CA 60.418 60.418 57.499 2.919 RESID 211 (F): CB 39.638 39.638 38.674 0.964 RESID 211 (F): H 7.491 7.491 6.981 0.510 RESID 212 (T): N 111.345 111.345 114.479 -3.134 RESID 212 (T): HA 4.322 4.322 4.260 0.062 RESID 212 (T): C 171.555 171.555 175.077 -3.522 RESID 212 (T): CA 62.668 62.668 64.550 -1.882 RESID 212 (T): CB 69.933 69.933 69.047 0.886 RESID 212 (T): H 7.543 7.543 7.229 0.314 RESID 213 (Q): N 123.165 123.165 119.493 3.672 RESID 213 (Q): HA 4.547 4.547 4.744 -0.197 RESID 213 (Q): C 170.915 170.915 173.542 -2.627 RESID 213 (Q): CA 53.866 53.866 52.778 1.088 RESID 213 (Q): CB 28.679 28.679 30.045 -1.366 RESID 213 (Q): H 7.684 7.684 7.449 0.235 RESID 214 (P): HA 4.330 4.330 4.508 -0.178 RESID 214 (P): C 173.308 173.308 175.833 -2.525 RESID 214 (P): CA 63.434 63.434 62.684 0.750 RESID 214 (P): CB 31.934 31.934 32.549 -0.615 N HA C CA CB H RESID 134 (M): -0.189 -0.280 -1.814 0.635 -1.169 0.033 RESID 135 (L): -4.058 -0.373 -1.666 1.313 1.149 -0.443 RESID 136 (V): -4.647 -0.156 -2.512 1.152 -1.414 -0.272 RESID 137 (P): ----- -0.106 -1.672 0.126 -0.003 ----- RESID 138 (R): -2.114 -0.032 -3.808 -0.211 0.528 -0.018 RESID 139 (G): -4.354 ----- -2.991 0.002 ----- -0.289 RESID 140 (S): -5.141 ----- -1.638 1.050 -0.673 -0.006 RESID 141 (S): 3.077 -0.250 -1.717 0.386 0.494 -0.175 RESID 142 (K): -1.783 -0.340 -1.322 0.610 -2.682 -0.025 RESID 143 (N): 0.509 -0.093 -2.074 -0.405 -1.227 -0.311 RESID 144 (P): ----- -0.336 -1.500 0.769 1.409 ----- RESID 145 (L): -2.308 -0.160 -1.514 -0.201 -1.141 0.105 RESID 146 (L): -0.568 -0.311 -0.423 0.261 0.981 -0.286 RESID 147 (G): -3.132 ----- -1.496 0.456 ----- 0.165 RESID 148 (K): 0.659 ----- ----- 1.159 -1.335 -0.224 RESID 149 (K): 0.243 -0.223 -2.531 1.006 -0.368 -0.106 RESID 150 (R): 0.355 -0.147 -2.092 0.484 2.157 -0.316 RESID 151 (A): -3.858 -0.212 -0.921 0.782 -1.150 -0.128 RESID 152 (L): -4.931 -0.412 -1.208 1.141 -0.612 -0.174 RESID 153 (L): -2.765 -0.356 -2.691 1.947 -0.520 -0.337 RESID 154 (L): -3.062 -0.048 -1.836 0.686 2.052 -0.353 RESID 155 (S): -5.202 -0.159 -2.634 0.090 0.649 -0.011 RESID 156 (E): -3.521 -0.107 -3.266 0.671 0.501 0.064 RESID 157 (P): ----- -0.140 -1.019 0.734 0.154 ----- RESID 158 (S): -1.728 -0.036 -1.601 0.701 0.558 0.264 RESID 159 (L): 1.460 -0.186 -3.195 1.936 -0.743 0.418 RESID 160 (L): 0.088 -0.144 -2.717 0.263 0.960 -0.184 RESID 161 (R): -0.551 -0.320 -1.272 0.485 0.232 -0.700 RESID 162 (T): 0.185 -0.584 -2.861 1.489 -0.375 0.553 RESID 163 (V): -4.027 -0.189 -2.057 0.285 0.510 -0.499 RESID 164 (Q): 0.959 -0.455 -1.792 1.108 0.207 0.574 RESID 165 (Q): -3.833 -0.222 -2.762 0.651 -0.302 -0.465 RESID 166 (I): 2.494 -0.237 -2.463 1.250 0.157 0.157 RESID 167 (P): ----- -0.246 -4.328 0.554 0.052 ----- RESID 168 (G): -2.346 ----- -3.560 -0.009 ----- -0.077 RESID 169 (V): -1.290 0.070 -3.267 -0.298 -1.399 0.127 RESID 170 (G): -0.674 ----- -4.176 0.265 ----- -0.261 RESID 171 (K): -6.179 -0.107 -1.077 1.389 0.851 -0.124 RESID 172 (V): -1.118 -0.046 -1.414 0.364 0.241 0.691 RESID 173 (K): -3.102 -0.014 -3.094 0.167 0.686 -0.417 RESID 174 (A): -3.162 -0.274 -4.484 0.729 0.416 -0.134 RESID 175 (P): ----- -0.145 -1.535 0.544 -0.163 ----- RESID 176 (L): -2.776 -0.167 -2.046 -0.245 -0.440 -0.960 RESID 177 (L): -1.461 -0.292 -3.077 0.409 1.259 -1.045 RESID 178 (L): -0.639 -0.154 -1.662 0.163 -0.273 -0.074 RESID 179 (Q): -0.566 -0.287 -2.260 0.864 -0.492 -0.104 RESID 180 (K): -2.062 -0.382 -3.832 -0.021 -0.493 -0.870 RESID 181 (F): -3.627 0.107 -5.253 -2.356 1.530 -0.199 RESID 182 (P): ----- 0.408 -2.784 0.548 -0.669 ----- RESID 183 (S): 2.625 0.062 -2.823 -0.135 1.719 -0.052 RESID 184 (I): 1.406 -0.059 -1.569 -1.022 -0.074 0.515 RESID 185 (Q): 1.702 -0.096 -2.711 0.552 -0.149 0.161 RESID 186 (Q): -2.077 -0.107 -2.234 1.363 0.910 0.049 RESID 187 (L): -0.632 0.444 -4.304 0.104 0.353 0.135 RESID 188 (S): -1.746 -0.921 -3.855 -0.374 -0.017 0.194 RESID 189 (N): -0.898 0.099 -2.792 0.173 1.137 -0.275 RESID 190 (A): 2.159 -0.195 -2.604 0.096 -1.127 -0.287 RESID 191 (S): 2.653 0.001 -3.429 -1.698 1.504 -0.270 RESID 192 (I): -2.382 -0.244 -3.052 -0.217 0.083 0.145 RESID 193 (G): -0.019 ----- -2.232 -0.159 ----- -0.240 RESID 194 (E): -1.188 -0.476 -1.637 0.915 0.687 -0.073 RESID 195 (L): 0.086 -0.175 -1.290 0.258 1.492 -0.209 RESID 196 (E): 1.002 -0.473 -3.643 -0.756 -0.159 0.849 RESID 197 (Q): -1.491 -0.098 -4.451 -0.105 0.005 -0.615 RESID 198 (V): 2.586 -0.147 -2.510 -0.399 0.253 0.051 RESID 199 (V): -10.477 0.114 -3.012 -1.409 0.668 -0.676 RESID 200 (G): 4.686 ----- -3.021 0.095 ----- 0.654 RESID 201 (Q): -1.792 -0.230 -3.302 1.450 0.439 -0.135 RESID 202 (A): 0.164 -0.085 -0.626 0.616 0.442 -0.089 RESID 203 (V): 0.254 0.088 -2.788 0.073 0.229 0.673 RESID 204 (A): 0.387 -0.200 -3.557 0.431 1.965 -0.305 RESID 205 (Q): -3.569 -0.042 -2.299 0.095 -0.274 -0.375 RESID 206 (Q): 2.179 -0.074 -1.754 0.615 0.224 -0.158 RESID 207 (I): 1.660 -0.147 -3.400 0.358 -0.146 0.550 RESID 208 (H): -2.054 0.377 -0.932 0.841 -0.858 -0.227 RESID 209 (A): 0.138 -0.038 -1.849 1.064 0.364 -0.349 RESID 210 (F): -0.081 -0.095 -0.612 0.000 -0.392 0.580 RESID 211 (F): 1.777 -0.211 -2.958 2.919 0.964 0.510 RESID 212 (T): -3.134 0.062 -3.522 -1.882 0.886 0.314 RESID 213 (Q): 3.672 -0.197 -2.627 1.088 -1.366 0.235 RESID 214 (P): ----- -0.178 -2.525 0.750 -0.615 ----- DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 74 Average Difference: 1.124 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 86 Average Difference: 0.105 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 2.650 ppm Count: 81 Average Difference: 2.449 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 82 Average Difference: -0.364 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 76 Average Difference: -0.142 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 74 Average Difference: 0.070 +/- 0.386 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.699 -0.150 RESID 133 (H): C 172.275 172.275 174.217 -1.942 RESID 133 (H): CA 56.202 56.202 55.038 1.164 RESID 133 (H): CB 30.294 30.294 32.851 -2.557 RESID 134 (M): N 120.816 120.816 122.677 -1.861 RESID 134 (M): HA 4.357 4.357 4.367 -0.010 RESID 134 (M): C 172.968 172.968 175.697 -2.729 RESID 134 (M): CA 55.497 55.497 55.367 0.130 RESID 134 (M): CB 32.805 32.805 32.015 0.790 RESID 134 (M): H 8.098 8.098 8.071 0.027 RESID 135 (L): N 123.498 123.498 127.026 -3.528 RESID 135 (L): HA 4.321 4.321 4.707 -0.386 RESID 135 (L): C 174.116 174.116 176.221 -2.105 RESID 135 (L): CA 55.163 55.163 54.239 0.924 RESID 135 (L): CB 42.265 42.265 42.359 -0.094 RESID 135 (L): H 8.193 8.193 8.553 -0.360 RESID 136 (V): N 122.469 122.469 127.088 -4.619 RESID 136 (V): HA 4.369 4.369 4.526 -0.157 RESID 136 (V): C 171.506 171.506 173.834 -2.328 RESID 136 (V): CA 59.696 59.696 58.496 1.200 RESID 136 (V): CB 32.731 32.731 34.240 -1.509 RESID 136 (V): H 8.018 8.018 8.294 -0.276 RESID 137 (P): HA 4.358 4.358 4.631 -0.273 RESID 137 (P): C 174.241 174.241 176.057 -1.816 RESID 137 (P): CA 63.031 63.031 63.067 -0.036 RESID 137 (P): CB 31.916 31.916 32.114 -0.198 RESID 138 (R): N 121.990 121.990 121.075 0.915 RESID 138 (R): HA 4.247 4.247 4.163 0.084 RESID 138 (R): C 174.361 174.361 176.460 -2.099 RESID 138 (R): CA 56.496 56.496 56.458 0.038 RESID 138 (R): CB 30.731 30.731 29.972 0.759 RESID 138 (R): H 8.449 8.449 8.429 0.020 RESID 139 (G): N 110.513 110.513 107.965 2.548 RESID 139 (G): C 171.411 171.411 174.323 -2.912 RESID 139 (G): CA 45.260 45.260 45.099 0.161 RESID 139 (G): H 8.485 8.485 8.438 0.047 RESID 140 (S): N 115.549 115.549 116.310 -0.761 RESID 140 (S): C 171.654 171.654 173.912 -2.258 RESID 140 (S): CA 58.455 58.455 57.212 1.242 RESID 140 (S): CB 64.052 64.052 63.844 0.208 RESID 140 (S): H 8.156 8.156 7.659 0.497 RESID 141 (S): N 123.689 123.689 122.953 0.736 RESID 141 (S): HA 4.311 4.311 4.556 -0.245 RESID 141 (S): C 172.089 172.089 174.907 -2.818 RESID 141 (S): CA 58.751 58.751 58.175 0.576 RESID 141 (S): CB 63.675 63.675 63.185 0.490 RESID 141 (S): H 8.276 8.276 8.687 -0.411 RESID 142 (K): N 122.762 122.762 124.651 -1.889 RESID 142 (K): HA 4.281 4.281 4.332 -0.051 RESID 142 (K): C 173.230 173.230 176.076 -2.846 RESID 142 (K): CA 56.080 56.080 56.235 -0.155 RESID 142 (K): CB 32.971 32.971 32.818 0.153 RESID 142 (K): H 8.255 8.255 8.711 -0.456 RESID 143 (N): N 120.224 120.224 118.115 2.109 RESID 143 (N): HA 4.901 4.901 5.165 -0.264 RESID 143 (N): C 171.174 171.174 172.712 -1.538 RESID 143 (N): CA 51.156 51.156 50.609 0.547 RESID 143 (N): CB 38.944 38.944 39.596 -0.652 RESID 143 (N): H 8.251 8.251 7.626 0.625 RESID 144 (P): HA 4.359 4.359 4.328 0.031 RESID 144 (P): C 174.460 174.460 176.002 -1.542 RESID 144 (P): CA 63.616 63.616 63.348 0.268 RESID 144 (P): CB 31.988 31.988 31.528 0.460 RESID 145 (L): N 120.059 120.059 125.957 -5.898 RESID 145 (L): HA 4.232 4.232 4.317 -0.085 RESID 145 (L): C 174.882 174.882 177.202 -2.320 RESID 145 (L): CA 55.496 55.496 55.359 0.137 RESID 145 (L): CB 41.789 41.789 42.714 -0.925 RESID 145 (L): H 8.132 8.132 8.071 0.061 RESID 146 (L): N 121.075 121.075 115.656 5.419 RESID 146 (L): HA 4.275 4.275 4.451 -0.176 RESID 146 (L): C 175.130 175.130 176.694 -1.564 RESID 146 (L): CA 55.386 55.386 54.672 0.714 RESID 146 (L): CB 42.294 42.294 42.312 -0.018 RESID 146 (L): H 7.768 7.768 7.524 0.244 RESID 147 (G): N 109.343 109.343 107.359 1.984 RESID 147 (G): C 171.604 171.604 173.137 -1.533 RESID 147 (G): CA 45.416 45.416 44.605 0.811 RESID 147 (G): H 8.241 8.241 8.260 -0.019 RESID 148 (K): N 120.898 120.898 122.068 -1.170 RESID 148 (K): CA 56.539 56.539 55.510 1.029 RESID 148 (K): CB 32.892 32.892 31.286 1.606 RESID 148 (K): H 8.080 8.080 8.276 -0.196 RESID 149 (K): N 121.952 121.952 125.509 -3.557 RESID 149 (K): HA 4.226 4.226 4.438 -0.212 RESID 149 (K): C 174.134 174.134 176.023 -1.889 RESID 149 (K): CA 56.672 56.672 55.662 1.010 RESID 149 (K): CB 32.888 32.888 33.943 -1.055 RESID 149 (K): H 8.278 8.278 8.523 -0.245 RESID 150 (R): N 122.068 122.068 123.228 -1.160 RESID 150 (R): HA 4.194 4.194 4.335 -0.141 RESID 150 (R): C 173.380 173.380 174.800 -1.420 RESID 150 (R): CA 56.557 56.557 56.414 0.143 RESID 150 (R): CB 30.691 30.691 29.456 1.234 RESID 150 (R): H 8.267 8.267 8.537 -0.270 RESID 151 (A): N 124.570 124.570 129.655 -5.085 RESID 151 (A): HA 4.215 4.215 4.366 -0.151 RESID 151 (A): C 175.013 175.013 175.843 -0.830 RESID 151 (A): CA 52.718 52.718 51.932 0.786 RESID 151 (A): CB 19.103 19.103 20.260 -1.157 RESID 151 (A): H 8.233 8.233 8.466 -0.233 RESID 152 (L): N 121.127 121.127 125.658 -4.531 RESID 152 (L): HA 4.271 4.271 4.486 -0.215 RESID 152 (L): C 174.537 174.537 176.131 -1.594 RESID 152 (L): CA 55.483 55.483 54.446 1.037 RESID 152 (L): CB 42.316 42.316 40.421 1.895 RESID 152 (L): H 8.074 8.074 8.429 -0.355 RESID 153 (L): N 122.758 122.758 126.624 -3.866 RESID 153 (L): HA 4.259 4.259 4.674 -0.415 RESID 153 (L): C 174.440 174.440 175.592 -1.152 RESID 153 (L): CA 55.333 55.333 54.641 0.692 RESID 153 (L): CB 42.213 42.213 45.262 -3.049 RESID 153 (L): H 8.120 8.120 8.021 0.099 RESID 154 (L): N 122.436 122.436 127.687 -5.251 RESID 154 (L): HA 4.335 4.335 4.516 -0.181 RESID 154 (L): C 174.442 174.442 176.247 -1.805 RESID 154 (L): CA 55.120 55.120 55.100 0.020 RESID 154 (L): CB 42.321 42.321 41.758 0.563 RESID 154 (L): H 8.113 8.113 8.513 -0.400 RESID 155 (S): N 115.934 115.934 122.807 -6.873 RESID 155 (S): HA 4.394 4.394 4.716 -0.322 RESID 155 (S): C 171.305 171.305 172.936 -1.631 RESID 155 (S): CA 58.354 58.354 58.272 0.082 RESID 155 (S): CB 63.907 63.907 63.934 -0.027 RESID 155 (S): H 8.085 8.085 8.294 -0.209 RESID 156 (E): N 123.889 123.889 126.670 -2.781 RESID 156 (E): HA 4.524 4.524 4.693 -0.169 RESID 156 (E): C 172.238 172.238 175.643 -3.405 RESID 156 (E): CA 54.405 54.405 53.547 0.858 RESID 156 (E): CB 29.734 29.734 31.100 -1.366 RESID 156 (E): H 8.300 8.300 8.305 -0.005 RESID 157 (P): HA 4.367 4.367 4.382 -0.015 RESID 157 (P): C 175.106 175.106 176.852 -1.746 RESID 157 (P): CA 63.568 63.568 63.590 -0.022 RESID 157 (P): CB 32.072 32.072 32.265 -0.193 RESID 158 (S): N 115.276 115.276 111.723 3.553 RESID 158 (S): HA 4.341 4.341 4.139 0.202 RESID 158 (S): C 173.174 173.174 175.351 -2.177 RESID 158 (S): CA 59.035 59.035 58.799 0.236 RESID 158 (S): CB 63.401 63.401 61.010 2.391 RESID 158 (S): H 8.356 8.356 8.944 -0.588 RESID 159 (L): N 126.925 126.925 121.548 5.377 RESID 159 (L): HA 4.164 4.164 4.140 0.024 RESID 159 (L): C 175.170 175.170 177.953 -2.783 RESID 159 (L): CA 57.937 57.937 57.047 0.890 RESID 159 (L): CB 41.640 41.640 41.957 -0.317 RESID 159 (L): H 8.412 8.412 8.442 -0.030 RESID 160 (L): N 118.775 118.775 114.850 3.925 RESID 160 (L): HA 3.833 3.833 3.873 -0.040 RESID 160 (L): C 175.413 175.413 178.170 -2.757 RESID 160 (L): CA 58.492 58.492 57.417 1.075 RESID 160 (L): CB 41.447 41.447 40.869 0.578 RESID 160 (L): H 7.981 7.981 7.956 0.025 RESID 161 (R): N 117.104 117.104 117.665 -0.561 RESID 161 (R): HA 3.909 3.909 4.149 -0.240 RESID 161 (R): C 175.815 175.815 177.818 -2.003 RESID 161 (R): CA 59.036 59.036 58.513 0.523 RESID 161 (R): CB 29.695 29.695 29.701 -0.006 RESID 161 (R): H 7.712 7.712 8.360 -0.648 RESID 162 (T): N 115.756 115.756 115.134 0.622 RESID 162 (T): HA 3.820 3.820 4.296 -0.476 RESID 162 (T): C 173.611 173.611 176.505 -2.894 RESID 162 (T): CA 66.867 66.867 64.909 1.958 RESID 162 (T): CB 68.815 68.815 69.427 -0.612 RESID 162 (T): H 7.891 7.891 7.710 0.181 RESID 163 (V): N 118.971 118.971 122.609 -3.638 RESID 163 (V): HA 3.538 3.538 3.463 0.075 RESID 163 (V): C 174.644 174.644 176.795 -2.151 RESID 163 (V): CA 65.928 65.928 65.665 0.263 RESID 163 (V): CB 31.644 31.644 31.676 -0.032 RESID 163 (V): H 8.151 8.151 8.167 -0.016 RESID 164 (Q): N 116.280 116.280 115.720 0.560 RESID 164 (Q): HA 3.791 3.791 4.094 -0.303 RESID 164 (Q): C 174.600 174.600 176.148 -1.548 RESID 164 (Q): CA 58.194 58.194 57.401 0.793 RESID 164 (Q): CB 28.641 28.641 28.254 0.387 RESID 164 (Q): H 8.198 8.198 7.514 0.684 RESID 165 (Q): N 114.153 114.153 116.901 -2.748 RESID 165 (Q): HA 4.075 4.075 4.381 -0.306 RESID 165 (Q): C 173.327 173.327 175.567 -2.240 RESID 165 (Q): CA 55.807 55.807 54.573 1.234 RESID 165 (Q): CB 29.171 29.171 29.096 0.075 RESID 165 (Q): H 7.181 7.181 7.755 -0.574 RESID 166 (I): N 125.188 125.188 123.647 1.541 RESID 166 (I): HA 3.475 3.475 4.245 -0.770 RESID 166 (I): C 171.731 171.731 174.574 -2.843 RESID 166 (I): CA 60.504 60.504 58.601 1.903 RESID 166 (I): CB 37.676 37.676 37.920 -0.244 RESID 166 (I): H 7.295 7.295 7.218 0.077 RESID 167 (P): HA 4.065 4.065 4.415 -0.350 RESID 167 (P): C 172.846 172.846 177.198 -4.352 RESID 167 (P): CA 64.504 64.504 63.856 0.648 RESID 167 (P): CB 31.753 31.753 31.956 -0.203 RESID 168 (G): N 108.505 108.505 111.902 -3.397 RESID 168 (G): C 171.852 171.852 175.642 -3.790 RESID 168 (G): CA 45.089 45.089 45.150 -0.061 RESID 168 (G): H 8.167 8.167 8.166 0.001 RESID 169 (V): N 120.690 120.690 121.679 -0.989 RESID 169 (V): HA 3.813 3.813 3.896 -0.083 RESID 169 (V): C 173.601 173.601 176.340 -2.739 RESID 169 (V): CA 64.821 64.821 64.834 -0.013 RESID 169 (V): CB 30.891 30.891 32.177 -1.286 RESID 169 (V): H 7.752 7.752 7.738 0.014 RESID 170 (G): N 106.148 106.148 106.461 -0.313 RESID 170 (G): C 171.139 171.139 174.168 -3.029 RESID 170 (G): CA 45.086 45.086 44.631 0.455 RESID 170 (G): H 7.621 7.621 7.946 -0.325 RESID 171 (K): N 116.745 116.745 122.582 -5.837 RESID 171 (K): HA 3.919 3.919 4.071 -0.152 RESID 171 (K): C 175.899 175.899 177.282 -1.383 RESID 171 (K): CA 59.123 59.123 57.766 1.357 RESID 171 (K): CB 33.035 33.035 32.668 0.367 RESID 171 (K): H 8.447 8.447 8.471 -0.024 RESID 172 (V): N 118.206 118.206 119.083 -0.877 RESID 172 (V): HA 3.846 3.846 3.965 -0.119 RESID 172 (V): C 175.282 175.282 177.128 -1.846 RESID 172 (V): CA 65.146 65.146 64.467 0.679 RESID 172 (V): CB 31.895 31.895 32.039 -0.144 RESID 172 (V): H 8.332 8.332 7.659 0.673 RESID 173 (K): N 115.136 115.136 118.969 -3.833 RESID 173 (K): HA 4.263 4.263 4.219 0.044 RESID 173 (K): C 174.708 174.708 177.795 -3.087 RESID 173 (K): CA 57.231 57.231 57.619 -0.388 RESID 173 (K): CB 33.157 33.157 31.993 1.164 RESID 173 (K): H 7.577 7.577 8.172 -0.595 RESID 174 (A): N 120.521 120.521 124.185 -3.664 RESID 174 (A): HA 3.891 3.891 4.112 -0.221 RESID 174 (A): C 172.263 172.263 176.605 -4.342 RESID 174 (A): CA 57.246 57.246 56.854 0.392 RESID 174 (A): CB 16.818 16.818 16.146 0.672 RESID 174 (A): H 7.343 7.343 7.883 -0.540 RESID 175 (P): HA 4.139 4.139 4.278 -0.139 RESID 175 (P): C 176.337 176.337 177.714 -1.377 RESID 175 (P): CA 65.832 65.832 65.338 0.494 RESID 175 (P): CB 31.012 31.012 31.191 -0.179 RESID 176 (L): N 116.309 116.309 118.581 -2.272 RESID 176 (L): HA 4.033 4.033 4.219 -0.186 RESID 176 (L): C 177.160 177.160 179.065 -1.905 RESID 176 (L): CA 57.268 57.268 57.081 0.187 RESID 176 (L): CB 41.489 41.489 41.953 -0.465 RESID 176 (L): H 6.713 6.713 7.199 -0.486 RESID 177 (L): N 118.755 118.755 120.708 -1.953 RESID 177 (L): HA 4.062 4.062 4.058 0.004 RESID 177 (L): C 175.631 175.631 179.067 -3.436 RESID 177 (L): CA 57.865 57.865 58.247 -0.382 RESID 177 (L): CB 42.542 42.542 41.705 0.837 RESID 177 (L): H 7.660 7.660 8.717 -1.057 RESID 178 (L): N 117.692 117.692 116.869 0.823 RESID 178 (L): HA 4.134 4.134 4.572 -0.438 RESID 178 (L): C 175.473 175.473 177.944 -2.471 RESID 178 (L): CA 56.561 56.561 56.142 0.419 RESID 178 (L): CB 41.530 41.530 41.202 0.328 RESID 178 (L): H 7.764 7.764 8.464 -0.700 RESID 179 (Q): N 116.247 116.247 116.634 -0.387 RESID 179 (Q): HA 3.927 3.927 4.115 -0.188 RESID 179 (Q): C 174.539 174.539 177.165 -2.626 RESID 179 (Q): CA 58.155 58.155 57.721 0.434 RESID 179 (Q): CB 28.664 28.664 28.860 -0.196 RESID 179 (Q): H 7.400 7.400 7.559 -0.159 RESID 180 (K): N 116.455 116.455 118.003 -1.548 RESID 180 (K): HA 3.929 3.929 4.128 -0.199 RESID 180 (K): C 172.875 172.875 176.054 -3.179 RESID 180 (K): CA 56.402 56.402 56.520 -0.118 RESID 180 (K): CB 33.473 33.473 34.198 -0.725 RESID 180 (K): H 6.811 6.811 7.570 -0.759 RESID 181 (F): N 117.211 117.211 119.282 -2.071 RESID 181 (F): HA 4.876 4.876 4.999 -0.123 RESID 181 (F): C 169.426 169.426 174.191 -4.765 RESID 181 (F): CA 53.706 53.706 55.080 -1.374 RESID 181 (F): CB 39.639 39.639 38.531 1.108 RESID 181 (F): H 8.188 8.188 8.050 0.138 RESID 182 (P): HA 4.725 4.725 4.258 0.467 RESID 182 (P): C 173.784 173.784 176.219 -2.435 RESID 182 (P): CA 64.786 64.786 64.943 -0.157 RESID 182 (P): CB 31.535 31.535 32.001 -0.466 RESID 183 (S): N 111.938 111.938 109.021 2.917 RESID 183 (S): HA 4.713 4.713 4.526 0.187 RESID 183 (S): C 171.493 171.493 174.518 -3.025 RESID 183 (S): CA 56.596 56.596 56.219 0.376 RESID 183 (S): CB 66.911 66.911 65.168 1.743 RESID 183 (S): H 7.600 7.600 7.577 0.023 RESID 184 (I): N 122.582 122.582 117.967 4.615 RESID 184 (I): HA 3.721 3.721 3.891 -0.170 RESID 184 (I): C 175.198 175.198 177.123 -1.925 RESID 184 (I): CA 63.370 63.370 63.482 -0.112 RESID 184 (I): CB 37.080 37.080 36.797 0.283 RESID 184 (I): H 9.208 9.208 8.875 0.333 RESID 185 (Q): N 121.937 121.937 121.527 0.410 RESID 185 (Q): HA 3.828 3.828 3.855 -0.027 RESID 185 (Q): C 175.550 175.550 178.532 -2.982 RESID 185 (Q): CA 59.681 59.681 59.610 0.071 RESID 185 (Q): CB 27.655 27.655 28.441 -0.786 RESID 185 (Q): H 8.658 8.658 8.292 0.366 RESID 186 (Q): N 116.878 116.878 119.044 -2.166 RESID 186 (Q): HA 4.022 4.022 4.091 -0.069 RESID 186 (Q): C 176.013 176.013 178.550 -2.537 RESID 186 (Q): CA 58.967 58.967 57.764 1.203 RESID 186 (Q): CB 29.740 29.740 28.856 0.884 RESID 186 (Q): H 7.695 7.695 7.520 0.175 RESID 187 (L): N 120.828 120.828 121.500 -0.672 RESID 187 (L): HA 3.496 3.496 3.498 -0.002 RESID 187 (L): C 174.815 174.815 179.016 -4.201 RESID 187 (L): CA 57.975 57.975 57.943 0.032 RESID 187 (L): CB 41.924 41.924 41.635 0.289 RESID 187 (L): H 8.034 8.034 8.253 -0.219 RESID 188 (S): N 111.340 111.340 114.279 -2.939 RESID 188 (S): HA 3.205 3.205 4.095 -0.890 RESID 188 (S): C 171.627 171.627 176.010 -4.383 RESID 188 (S): CA 60.624 60.624 61.865 -1.241 RESID 188 (S): CB 62.962 62.962 62.561 0.401 RESID 188 (S): H 8.082 8.082 8.100 -0.018 RESID 189 (N): N 116.522 116.522 119.534 -3.012 RESID 189 (N): HA 4.702 4.702 4.579 0.123 RESID 189 (N): C 171.873 171.873 174.685 -2.812 RESID 189 (N): CA 52.786 52.786 52.982 -0.196 RESID 189 (N): CB 40.082 40.082 38.708 1.374 RESID 189 (N): H 6.988 6.988 7.259 -0.271 RESID 190 (A): N 124.523 124.523 122.411 2.112 RESID 190 (A): HA 4.172 4.172 4.338 -0.166 RESID 190 (A): C 174.825 174.825 176.950 -2.125 RESID 190 (A): CA 52.558 52.558 51.801 0.757 RESID 190 (A): CB 19.092 19.092 20.065 -0.973 RESID 190 (A): H 6.904 6.904 7.036 -0.132 RESID 191 (S): N 118.882 118.882 115.834 3.048 RESID 191 (S): HA 4.417 4.417 4.260 0.157 RESID 191 (S): C 172.472 172.472 175.843 -3.371 RESID 191 (S): CA 57.063 57.063 58.680 -1.617 RESID 191 (S): CB 65.194 65.194 63.927 1.267 RESID 191 (S): H 8.837 8.837 8.534 0.303 RESID 192 (I): N 121.469 121.469 124.479 -3.010 RESID 192 (I): HA 3.554 3.554 3.730 -0.176 RESID 192 (I): C 175.254 175.254 178.225 -2.971 RESID 192 (I): CA 64.530 64.530 63.919 0.611 RESID 192 (I): CB 36.929 36.929 37.012 -0.083 RESID 192 (I): H 8.719 8.719 8.535 0.184 RESID 193 (G): N 106.731 106.731 107.159 -0.428 RESID 193 (G): C 174.145 174.145 176.704 -2.559 RESID 193 (G): CA 46.862 46.862 47.103 -0.241 RESID 193 (G): H 8.480 8.480 8.644 -0.164 RESID 194 (E): N 121.047 121.047 122.193 -1.146 RESID 194 (E): HA 4.132 4.132 4.262 -0.130 RESID 194 (E): C 177.310 177.310 179.237 -1.927 RESID 194 (E): CA 59.150 59.150 58.713 0.437 RESID 194 (E): CB 30.467 30.467 29.445 1.022 RESID 194 (E): H 7.699 7.699 7.718 -0.019 RESID 195 (L): N 119.422 119.422 119.733 -0.311 RESID 195 (L): HA 4.002 4.002 4.049 -0.047 RESID 195 (L): C 177.328 177.328 179.090 -1.762 RESID 195 (L): CA 57.922 57.922 57.737 0.185 RESID 195 (L): CB 43.573 43.573 41.646 1.927 RESID 195 (L): H 8.097 8.097 8.041 0.056 RESID 196 (E): N 121.048 121.048 119.686 1.362 RESID 196 (E): HA 3.690 3.690 4.185 -0.495 RESID 196 (E): C 175.754 175.754 179.467 -3.713 RESID 196 (E): CA 58.911 58.911 59.500 -0.589 RESID 196 (E): CB 29.121 29.121 29.282 -0.161 RESID 196 (E): H 9.227 9.227 8.243 0.984 RESID 197 (Q): N 116.225 116.225 117.308 -1.083 RESID 197 (Q): HA 4.045 4.045 4.201 -0.156 RESID 197 (Q): C 173.330 173.330 177.393 -4.063 RESID 197 (Q): CA 58.040 58.040 57.942 0.098 RESID 197 (Q): CB 28.990 28.990 28.835 0.155 RESID 197 (Q): H 7.195 7.195 7.755 -0.560 RESID 198 (V): N 114.843 114.843 113.400 1.443 RESID 198 (V): HA 4.177 4.177 4.347 -0.170 RESID 198 (V): C 174.247 174.247 176.952 -2.705 RESID 198 (V): CA 63.886 63.886 63.639 0.247 RESID 198 (V): CB 33.828 33.828 33.719 0.109 RESID 198 (V): H 7.595 7.595 7.506 0.089 RESID 199 (V): N 106.257 106.257 117.970 -11.713 RESID 199 (V): HA 4.682 4.682 4.601 0.081 RESID 199 (V): C 173.590 173.590 176.221 -2.631 RESID 199 (V): CA 60.622 60.622 61.820 -1.198 RESID 199 (V): CB 34.026 34.026 33.479 0.547 RESID 199 (V): H 7.741 7.741 8.236 -0.495 RESID 200 (G): N 111.054 111.054 105.969 5.085 RESID 200 (G): C 170.792 170.792 174.071 -3.279 RESID 200 (G): CA 44.883 44.883 44.827 0.056 RESID 200 (G): H 8.120 8.120 7.475 0.645 RESID 201 (Q): N 119.321 119.321 121.100 -1.779 RESID 201 (Q): HA 3.742 3.742 3.845 -0.103 RESID 201 (Q): C 174.447 174.447 178.195 -3.748 RESID 201 (Q): CA 60.615 60.615 60.017 0.598 RESID 201 (Q): CB 29.192 29.192 28.776 0.416 RESID 201 (Q): H 8.661 8.661 8.788 -0.127 RESID 202 (A): N 121.961 121.961 121.488 0.473 RESID 202 (A): HA 4.086 4.086 4.125 -0.039 RESID 202 (A): C 178.658 178.658 179.408 -0.750 RESID 202 (A): CA 55.675 55.675 55.161 0.514 RESID 202 (A): CB 18.003 18.003 17.884 0.119 RESID 202 (A): H 8.447 8.447 8.515 -0.068 RESID 203 (V): N 118.956 118.956 118.983 -0.027 RESID 203 (V): HA 3.761 3.761 3.712 0.049 RESID 203 (V): C 175.289 175.289 178.177 -2.888 RESID 203 (V): CA 65.398 65.398 65.371 0.027 RESID 203 (V): CB 31.051 31.051 30.876 0.175 RESID 203 (V): H 8.540 8.540 7.801 0.739 RESID 204 (A): N 122.844 122.844 122.613 0.231 RESID 204 (A): HA 3.738 3.738 3.907 -0.169 RESID 204 (A): C 176.373 176.373 179.767 -3.394 RESID 204 (A): CA 56.002 56.002 55.539 0.463 RESID 204 (A): CB 20.101 20.101 18.119 1.982 RESID 204 (A): H 8.025 8.025 8.512 -0.487 RESID 205 (Q): N 114.385 114.385 117.967 -3.582 RESID 205 (Q): HA 3.907 3.907 3.881 0.026 RESID 205 (Q): C 176.477 176.477 178.725 -2.248 RESID 205 (Q): CA 59.128 59.128 59.350 -0.222 RESID 205 (Q): CB 28.032 28.032 28.794 -0.762 RESID 205 (Q): H 7.824 7.824 8.499 -0.675 RESID 206 (Q): N 119.529 119.529 118.327 1.202 RESID 206 (Q): HA 4.093 4.093 4.133 -0.040 RESID 206 (Q): C 176.612 176.612 178.837 -2.225 RESID 206 (Q): CA 59.089 59.089 58.642 0.448 RESID 206 (Q): CB 28.639 28.639 28.423 0.216 RESID 206 (Q): H 7.467 7.467 7.751 -0.284 RESID 207 (I): N 121.512 121.512 121.236 0.276 RESID 207 (I): HA 3.576 3.576 3.671 -0.095 RESID 207 (I): C 174.200 174.200 177.865 -3.665 RESID 207 (I): CA 65.601 65.601 65.395 0.206 RESID 207 (I): CB 38.245 38.245 37.985 0.260 RESID 207 (I): H 8.548 8.548 7.954 0.594 RESID 208 (H): N 117.504 117.504 119.469 -1.965 RESID 208 (H): HA 4.389 4.389 4.269 0.120 RESID 208 (H): C 175.924 175.924 176.847 -0.923 RESID 208 (H): CA 60.063 60.063 59.350 0.713 RESID 208 (H): CB 29.758 29.758 30.589 -0.831 RESID 208 (H): H 8.305 8.305 8.605 -0.300 RESID 209 (A): N 120.769 120.769 121.321 -0.552 RESID 209 (A): HA 3.990 3.990 3.932 0.058 RESID 209 (A): C 176.760 176.760 178.685 -1.925 RESID 209 (A): CA 54.878 54.878 54.570 0.308 RESID 209 (A): CB 18.149 18.149 17.669 0.480 RESID 209 (A): H 8.244 8.244 8.542 -0.298 RESID 210 (F): N 119.492 119.492 119.964 -0.472 RESID 210 (F): HA 4.009 4.009 4.029 -0.020 RESID 210 (F): C 174.749 174.749 175.978 -1.229 RESID 210 (F): CA 61.281 61.281 61.501 -0.220 RESID 210 (F): CB 39.234 39.234 39.094 0.140 RESID 210 (F): H 7.903 7.903 7.239 0.664 RESID 211 (F): N 113.158 113.158 111.905 1.253 RESID 211 (F): HA 4.376 4.376 4.597 -0.221 RESID 211 (F): C 173.560 173.560 176.632 -3.072 RESID 211 (F): CA 60.418 60.418 58.512 1.906 RESID 211 (F): CB 39.638 39.638 38.705 0.933 RESID 211 (F): H 7.491 7.491 7.234 0.257 RESID 212 (T): N 111.345 111.345 114.970 -3.625 RESID 212 (T): HA 4.322 4.322 4.118 0.204 RESID 212 (T): C 171.555 171.555 175.531 -3.976 RESID 212 (T): CA 62.668 62.668 64.442 -1.774 RESID 212 (T): CB 69.933 69.933 69.040 0.893 RESID 212 (T): H 7.543 7.543 6.994 0.549 RESID 213 (Q): N 123.165 123.165 120.588 2.577 RESID 213 (Q): HA 4.547 4.547 4.617 -0.070 RESID 213 (Q): C 170.915 170.915 173.920 -3.005 RESID 213 (Q): CA 53.866 53.866 53.632 0.234 RESID 213 (Q): CB 28.679 28.679 28.974 -0.294 RESID 213 (Q): H 7.684 7.684 7.742 -0.058 RESID 214 (P): HA 4.330 4.330 4.583 -0.253 RESID 214 (P): C 173.308 173.308 175.847 -2.539 RESID 214 (P): CA 63.434 63.434 62.423 1.011 RESID 214 (P): CB 31.934 31.934 32.735 -0.801 N HA C CA CB H RESID 134 (M): -1.861 -0.010 -2.729 0.130 0.790 0.027 RESID 135 (L): -3.528 -0.386 -2.105 0.924 -0.094 -0.360 RESID 136 (V): -4.619 -0.157 -2.328 1.200 -1.509 -0.276 RESID 137 (P): ----- -0.273 -1.816 -0.036 -0.198 ----- RESID 138 (R): 0.915 0.084 -2.099 0.038 0.759 0.020 RESID 139 (G): 2.548 ----- -2.912 0.161 ----- 0.047 RESID 140 (S): -0.761 ----- -2.258 1.242 0.208 0.497 RESID 141 (S): 0.736 -0.245 -2.818 0.576 0.490 -0.411 RESID 142 (K): -1.889 -0.051 -2.846 -0.155 0.153 -0.456 RESID 143 (N): 2.109 -0.264 -1.538 0.547 -0.652 0.625 RESID 144 (P): ----- 0.031 -1.542 0.268 0.460 ----- RESID 145 (L): -5.898 -0.085 -2.320 0.137 -0.925 0.061 RESID 146 (L): 5.419 -0.176 -1.564 0.714 -0.018 0.244 RESID 147 (G): 1.984 ----- -1.533 0.811 ----- -0.019 RESID 148 (K): -1.170 ----- ----- 1.029 1.606 -0.196 RESID 149 (K): -3.557 -0.212 -1.889 1.010 -1.055 -0.245 RESID 150 (R): -1.160 -0.141 -1.420 0.143 1.234 -0.270 RESID 151 (A): -5.085 -0.151 -0.830 0.786 -1.157 -0.233 RESID 152 (L): -4.531 -0.215 -1.594 1.037 1.895 -0.355 RESID 153 (L): -3.866 -0.415 -1.152 0.692 -3.049 0.099 RESID 154 (L): -5.251 -0.181 -1.805 0.020 0.563 -0.400 RESID 155 (S): -6.873 -0.322 -1.631 0.082 -0.027 -0.209 RESID 156 (E): -2.781 -0.169 -3.405 0.858 -1.366 -0.005 RESID 157 (P): ----- -0.015 -1.746 -0.022 -0.193 ----- RESID 158 (S): 3.553 0.202 -2.177 0.236 2.391 -0.588 RESID 159 (L): 5.377 0.024 -2.783 0.890 -0.317 -0.030 RESID 160 (L): 3.925 -0.040 -2.757 1.075 0.578 0.025 RESID 161 (R): -0.561 -0.240 -2.003 0.523 -0.006 -0.648 RESID 162 (T): 0.622 -0.476 -2.894 1.958 -0.612 0.181 RESID 163 (V): -3.638 0.075 -2.151 0.263 -0.032 -0.016 RESID 164 (Q): 0.560 -0.303 -1.548 0.793 0.387 0.684 RESID 165 (Q): -2.748 -0.306 -2.240 1.234 0.075 -0.574 RESID 166 (I): 1.541 -0.770 -2.843 1.903 -0.244 0.077 RESID 167 (P): ----- -0.350 -4.352 0.648 -0.203 ----- RESID 168 (G): -3.397 ----- -3.790 -0.061 ----- 0.001 RESID 169 (V): -0.989 -0.083 -2.739 -0.013 -1.286 0.014 RESID 170 (G): -0.313 ----- -3.029 0.455 ----- -0.325 RESID 171 (K): -5.837 -0.152 -1.383 1.357 0.367 -0.024 RESID 172 (V): -0.877 -0.119 -1.846 0.679 -0.144 0.673 RESID 173 (K): -3.833 0.044 -3.087 -0.388 1.164 -0.595 RESID 174 (A): -3.664 -0.221 -4.342 0.392 0.672 -0.540 RESID 175 (P): ----- -0.139 -1.377 0.494 -0.179 ----- RESID 176 (L): -2.272 -0.186 -1.905 0.187 -0.465 -0.486 RESID 177 (L): -1.953 0.004 -3.436 -0.382 0.837 -1.057 RESID 178 (L): 0.823 -0.438 -2.471 0.419 0.328 -0.700 RESID 179 (Q): -0.387 -0.188 -2.626 0.434 -0.196 -0.159 RESID 180 (K): -1.548 -0.199 -3.179 -0.118 -0.725 -0.759 RESID 181 (F): -2.071 -0.123 -4.765 -1.374 1.108 0.138 RESID 182 (P): ----- 0.467 -2.435 -0.157 -0.466 ----- RESID 183 (S): 2.917 0.187 -3.025 0.376 1.743 0.023 RESID 184 (I): 4.615 -0.170 -1.925 -0.112 0.283 0.333 RESID 185 (Q): 0.410 -0.027 -2.982 0.071 -0.786 0.366 RESID 186 (Q): -2.166 -0.069 -2.537 1.203 0.884 0.175 RESID 187 (L): -0.672 -0.002 -4.201 0.032 0.289 -0.219 RESID 188 (S): -2.939 -0.890 -4.383 -1.241 0.401 -0.018 RESID 189 (N): -3.012 0.123 -2.812 -0.196 1.374 -0.271 RESID 190 (A): 2.112 -0.166 -2.125 0.757 -0.973 -0.132 RESID 191 (S): 3.048 0.157 -3.371 -1.617 1.267 0.303 RESID 192 (I): -3.010 -0.176 -2.971 0.611 -0.083 0.184 RESID 193 (G): -0.428 ----- -2.559 -0.241 ----- -0.164 RESID 194 (E): -1.146 -0.130 -1.927 0.437 1.022 -0.019 RESID 195 (L): -0.311 -0.047 -1.762 0.185 1.927 0.056 RESID 196 (E): 1.362 -0.495 -3.713 -0.589 -0.161 0.984 RESID 197 (Q): -1.083 -0.156 -4.063 0.098 0.155 -0.560 RESID 198 (V): 1.443 -0.170 -2.705 0.247 0.109 0.089 RESID 199 (V): -11.713 0.081 -2.631 -1.198 0.547 -0.495 RESID 200 (G): 5.085 ----- -3.279 0.056 ----- 0.645 RESID 201 (Q): -1.779 -0.103 -3.748 0.598 0.416 -0.127 RESID 202 (A): 0.473 -0.039 -0.750 0.514 0.119 -0.068 RESID 203 (V): -0.027 0.049 -2.888 0.027 0.175 0.739 RESID 204 (A): 0.231 -0.169 -3.394 0.463 1.982 -0.487 RESID 205 (Q): -3.582 0.026 -2.248 -0.222 -0.762 -0.675 RESID 206 (Q): 1.202 -0.040 -2.225 0.448 0.216 -0.284 RESID 207 (I): 0.276 -0.095 -3.665 0.206 0.260 0.594 RESID 208 (H): -1.965 0.120 -0.923 0.713 -0.831 -0.300 RESID 209 (A): -0.552 0.058 -1.925 0.308 0.480 -0.298 RESID 210 (F): -0.472 -0.020 -1.229 -0.220 0.140 0.664 RESID 211 (F): 1.253 -0.221 -3.072 1.906 0.933 0.257 RESID 212 (T): -3.625 0.204 -3.976 -1.774 0.893 0.549 RESID 213 (Q): 2.577 -0.070 -3.005 0.234 -0.294 -0.058 RESID 214 (P): ----- -0.253 -2.539 1.011 -0.801 ----- DATA CS_STAT_INFO N RMS: 3.169 ppm Count: 74 Average Difference: 0.923 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 86 Average Difference: 0.097 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 2.677 ppm Count: 81 Average Difference: 2.525 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 82 Average Difference: -0.340 +/- 0.695 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 76 Average Difference: -0.123 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 74 Average Difference: 0.064 +/- 0.406 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.267 0.282 RESID 133 (H): C 172.275 172.275 174.420 -2.145 RESID 133 (H): CA 56.202 56.202 56.788 -0.586 RESID 133 (H): CB 30.294 30.294 30.755 -0.461 RESID 134 (M): N 120.816 120.816 120.427 0.389 RESID 134 (M): HA 4.357 4.357 4.330 0.027 RESID 134 (M): C 172.968 172.968 174.643 -1.675 RESID 134 (M): CA 55.497 55.497 54.603 0.894 RESID 134 (M): CB 32.805 32.805 33.543 -0.738 RESID 134 (M): H 8.098 8.098 7.629 0.469 RESID 135 (L): N 123.498 123.498 128.284 -4.786 RESID 135 (L): HA 4.321 4.321 4.715 -0.394 RESID 135 (L): C 174.116 174.116 175.967 -1.851 RESID 135 (L): CA 55.163 55.163 53.793 1.370 RESID 135 (L): CB 42.265 42.265 42.251 0.014 RESID 135 (L): H 8.193 8.193 8.392 -0.199 RESID 136 (V): N 122.469 122.469 125.446 -2.977 RESID 136 (V): HA 4.369 4.369 4.405 -0.036 RESID 136 (V): C 171.506 171.506 174.190 -2.684 RESID 136 (V): CA 59.696 59.696 59.444 0.252 RESID 136 (V): CB 32.731 32.731 31.562 1.169 RESID 136 (V): H 8.018 8.018 8.165 -0.147 RESID 137 (P): HA 4.358 4.358 4.512 -0.154 RESID 137 (P): C 174.241 174.241 176.162 -1.921 RESID 137 (P): CA 63.031 63.031 62.815 0.216 RESID 137 (P): CB 31.916 31.916 32.056 -0.140 RESID 138 (R): N 121.990 121.990 124.142 -2.152 RESID 138 (R): HA 4.247 4.247 4.152 0.095 RESID 138 (R): C 174.361 174.361 177.246 -2.885 RESID 138 (R): CA 56.496 56.496 57.409 -0.913 RESID 138 (R): CB 30.731 30.731 30.602 0.129 RESID 138 (R): H 8.449 8.449 8.571 -0.122 RESID 139 (G): N 110.513 110.513 112.963 -2.450 RESID 139 (G): C 171.411 171.411 174.393 -2.982 RESID 139 (G): CA 45.260 45.260 44.649 0.611 RESID 139 (G): H 8.485 8.485 8.851 -0.366 RESID 140 (S): N 115.549 115.549 118.379 -2.830 RESID 140 (S): C 171.654 171.654 173.438 -1.784 RESID 140 (S): CA 58.455 58.455 57.620 0.835 RESID 140 (S): CB 64.052 64.052 64.272 -0.220 RESID 140 (S): H 8.156 8.156 7.836 0.320 RESID 141 (S): N 123.689 123.689 120.063 3.626 RESID 141 (S): HA 4.311 4.311 4.639 -0.328 RESID 141 (S): C 172.089 172.089 173.587 -1.498 RESID 141 (S): CA 58.751 58.751 57.860 0.891 RESID 141 (S): CB 63.675 63.675 63.639 0.036 RESID 141 (S): H 8.276 8.276 8.507 -0.231 RESID 142 (K): N 122.762 122.762 122.649 0.113 RESID 142 (K): HA 4.281 4.281 4.643 -0.362 RESID 142 (K): C 173.230 173.230 174.678 -1.448 RESID 142 (K): CA 56.080 56.080 55.373 0.707 RESID 142 (K): CB 32.971 32.971 33.998 -1.027 RESID 142 (K): H 8.255 8.255 8.529 -0.274 RESID 143 (N): N 120.224 120.224 121.248 -1.024 RESID 143 (N): HA 4.901 4.901 4.848 0.053 RESID 143 (N): C 171.174 171.174 173.574 -2.400 RESID 143 (N): CA 51.156 51.156 51.832 -0.676 RESID 143 (N): CB 38.944 38.944 37.971 0.973 RESID 143 (N): H 8.251 8.251 8.430 -0.179 RESID 144 (P): HA 4.359 4.359 4.345 0.014 RESID 144 (P): C 174.460 174.460 177.210 -2.750 RESID 144 (P): CA 63.616 63.616 62.456 1.160 RESID 144 (P): CB 31.988 31.988 32.479 -0.491 RESID 145 (L): N 120.059 120.059 120.879 -0.820 RESID 145 (L): HA 4.232 4.232 4.157 0.075 RESID 145 (L): C 174.882 174.882 177.097 -2.215 RESID 145 (L): CA 55.496 55.496 56.703 -1.207 RESID 145 (L): CB 41.789 41.789 42.131 -0.342 RESID 145 (L): H 8.132 8.132 8.176 -0.044 RESID 146 (L): N 121.075 121.075 120.497 0.578 RESID 146 (L): HA 4.275 4.275 4.620 -0.345 RESID 146 (L): C 175.130 175.130 175.764 -0.634 RESID 146 (L): CA 55.386 55.386 54.265 1.121 RESID 146 (L): CB 42.294 42.294 42.525 -0.231 RESID 146 (L): H 7.768 7.768 7.611 0.157 RESID 147 (G): N 109.343 109.343 111.900 -2.557 RESID 147 (G): C 171.604 171.604 172.752 -1.148 RESID 147 (G): CA 45.416 45.416 44.932 0.484 RESID 147 (G): H 8.241 8.241 8.384 -0.143 RESID 148 (K): N 120.898 120.898 120.781 0.117 RESID 148 (K): CA 56.539 56.539 55.319 1.220 RESID 148 (K): CB 32.892 32.892 33.416 -0.525 RESID 148 (K): H 8.080 8.080 8.169 -0.089 RESID 149 (K): N 121.952 121.952 125.445 -3.493 RESID 149 (K): HA 4.226 4.226 4.245 -0.019 RESID 149 (K): C 174.134 174.134 176.079 -1.945 RESID 149 (K): CA 56.672 56.672 56.311 0.361 RESID 149 (K): CB 32.888 32.888 32.027 0.861 RESID 149 (K): H 8.278 8.278 8.665 -0.387 RESID 150 (R): N 122.068 122.068 127.123 -5.055 RESID 150 (R): HA 4.194 4.194 4.518 -0.324 RESID 150 (R): C 173.380 173.380 174.184 -0.804 RESID 150 (R): CA 56.557 56.557 56.101 0.456 RESID 150 (R): CB 30.691 30.691 31.102 -0.412 RESID 150 (R): H 8.267 8.267 8.297 -0.030 RESID 151 (A): N 124.570 124.570 127.646 -3.076 RESID 151 (A): HA 4.215 4.215 4.633 -0.418 RESID 151 (A): C 175.013 175.013 175.782 -0.769 RESID 151 (A): CA 52.718 52.718 51.685 1.033 RESID 151 (A): CB 19.103 19.103 20.760 -1.657 RESID 151 (A): H 8.233 8.233 8.197 0.036 RESID 152 (L): N 121.127 121.127 122.671 -1.544 RESID 152 (L): HA 4.271 4.271 4.662 -0.391 RESID 152 (L): C 174.537 174.537 175.562 -1.025 RESID 152 (L): CA 55.483 55.483 55.099 0.384 RESID 152 (L): CB 42.316 42.316 43.324 -1.008 RESID 152 (L): H 8.074 8.074 8.349 -0.275 RESID 153 (L): N 122.758 122.758 125.728 -2.970 RESID 153 (L): HA 4.259 4.259 4.434 -0.175 RESID 153 (L): C 174.440 174.440 177.502 -3.062 RESID 153 (L): CA 55.333 55.333 54.803 0.530 RESID 153 (L): CB 42.213 42.213 42.470 -0.257 RESID 153 (L): H 8.120 8.120 8.295 -0.175 RESID 154 (L): N 122.436 122.436 127.161 -4.725 RESID 154 (L): HA 4.335 4.335 4.480 -0.145 RESID 154 (L): C 174.442 174.442 175.755 -1.313 RESID 154 (L): CA 55.120 55.120 54.592 0.528 RESID 154 (L): CB 42.321 42.321 39.741 2.580 RESID 154 (L): H 8.113 8.113 8.431 -0.318 RESID 155 (S): N 115.934 115.934 119.488 -3.554 RESID 155 (S): HA 4.394 4.394 4.726 -0.332 RESID 155 (S): C 171.305 171.305 173.435 -2.130 RESID 155 (S): CA 58.354 58.354 58.013 0.341 RESID 155 (S): CB 63.907 63.907 64.819 -0.912 RESID 155 (S): H 8.085 8.085 7.860 0.225 RESID 156 (E): N 123.889 123.889 125.197 -1.308 RESID 156 (E): HA 4.524 4.524 4.836 -0.312 RESID 156 (E): C 172.238 172.238 174.510 -2.272 RESID 156 (E): CA 54.405 54.405 53.286 1.119 RESID 156 (E): CB 29.734 29.734 30.251 -0.517 RESID 156 (E): H 8.300 8.300 8.213 0.087 RESID 157 (P): HA 4.367 4.367 4.395 -0.028 RESID 157 (P): C 175.106 175.106 176.083 -0.977 RESID 157 (P): CA 63.568 63.568 63.501 0.067 RESID 157 (P): CB 32.072 32.072 31.830 0.242 RESID 158 (S): N 115.276 115.276 117.556 -2.280 RESID 158 (S): HA 4.341 4.341 4.134 0.207 RESID 158 (S): C 173.174 173.174 175.578 -2.404 RESID 158 (S): CA 59.035 59.035 58.683 0.352 RESID 158 (S): CB 63.401 63.401 62.666 0.735 RESID 158 (S): H 8.356 8.356 8.730 -0.374 RESID 159 (L): N 126.925 126.925 124.241 2.684 RESID 159 (L): HA 4.164 4.164 4.101 0.063 RESID 159 (L): C 175.170 175.170 178.084 -2.914 RESID 159 (L): CA 57.937 57.937 57.438 0.499 RESID 159 (L): CB 41.640 41.640 41.908 -0.268 RESID 159 (L): H 8.412 8.412 8.436 -0.024 RESID 160 (L): N 118.775 118.775 114.550 4.225 RESID 160 (L): HA 3.833 3.833 3.986 -0.153 RESID 160 (L): C 175.413 175.413 178.037 -2.624 RESID 160 (L): CA 58.492 58.492 56.952 1.540 RESID 160 (L): CB 41.447 41.447 40.679 0.768 RESID 160 (L): H 7.981 7.981 7.848 0.133 RESID 161 (R): N 117.104 117.104 118.689 -1.585 RESID 161 (R): HA 3.909 3.909 4.150 -0.241 RESID 161 (R): C 175.815 175.815 177.548 -1.733 RESID 161 (R): CA 59.036 59.036 58.673 0.363 RESID 161 (R): CB 29.695 29.695 29.791 -0.097 RESID 161 (R): H 7.712 7.712 8.365 -0.653 RESID 162 (T): N 115.756 115.756 115.185 0.571 RESID 162 (T): HA 3.820 3.820 4.323 -0.503 RESID 162 (T): C 173.611 173.611 176.392 -2.781 RESID 162 (T): CA 66.867 66.867 65.488 1.379 RESID 162 (T): CB 68.815 68.815 69.237 -0.422 RESID 162 (T): H 7.891 7.891 7.895 -0.004 RESID 163 (V): N 118.971 118.971 123.005 -4.034 RESID 163 (V): HA 3.538 3.538 3.672 -0.134 RESID 163 (V): C 174.644 174.644 176.512 -1.868 RESID 163 (V): CA 65.928 65.928 66.066 -0.138 RESID 163 (V): CB 31.644 31.644 31.684 -0.040 RESID 163 (V): H 8.151 8.151 8.225 -0.074 RESID 164 (Q): N 116.280 116.280 115.185 1.095 RESID 164 (Q): HA 3.791 3.791 4.245 -0.454 RESID 164 (Q): C 174.600 174.600 176.034 -1.434 RESID 164 (Q): CA 58.194 58.194 57.055 1.139 RESID 164 (Q): CB 28.641 28.641 28.627 0.014 RESID 164 (Q): H 8.198 8.198 7.584 0.614 RESID 165 (Q): N 114.153 114.153 116.629 -2.476 RESID 165 (Q): HA 4.075 4.075 4.398 -0.323 RESID 165 (Q): C 173.327 173.327 175.584 -2.257 RESID 165 (Q): CA 55.807 55.807 54.598 1.209 RESID 165 (Q): CB 29.171 29.171 29.294 -0.123 RESID 165 (Q): H 7.181 7.181 7.802 -0.621 RESID 166 (I): N 125.188 125.188 123.766 1.422 RESID 166 (I): HA 3.475 3.475 3.901 -0.426 RESID 166 (I): C 171.731 171.731 174.736 -3.005 RESID 166 (I): CA 60.504 60.504 58.897 1.607 RESID 166 (I): CB 37.676 37.676 37.294 0.382 RESID 166 (I): H 7.295 7.295 7.165 0.130 RESID 167 (P): HA 4.065 4.065 4.295 -0.230 RESID 167 (P): C 172.846 172.846 176.866 -4.020 RESID 167 (P): CA 64.504 64.504 63.989 0.515 RESID 167 (P): CB 31.753 31.753 31.732 0.021 RESID 168 (G): N 108.505 108.505 111.066 -2.561 RESID 168 (G): C 171.852 171.852 175.819 -3.967 RESID 168 (G): CA 45.089 45.089 45.284 -0.195 RESID 168 (G): H 8.167 8.167 8.250 -0.083 RESID 169 (V): N 120.690 120.690 122.447 -1.757 RESID 169 (V): HA 3.813 3.813 3.768 0.045 RESID 169 (V): C 173.601 173.601 176.903 -3.302 RESID 169 (V): CA 64.821 64.821 65.884 -1.063 RESID 169 (V): CB 30.891 30.891 32.395 -1.504 RESID 169 (V): H 7.752 7.752 7.524 0.228 RESID 170 (G): N 106.148 106.148 105.440 0.708 RESID 170 (G): C 171.139 171.139 172.916 -1.777 RESID 170 (G): CA 45.086 45.086 44.542 0.544 RESID 170 (G): H 7.621 7.621 7.595 0.026 RESID 171 (K): N 116.745 116.745 121.517 -4.772 RESID 171 (K): HA 3.919 3.919 4.236 -0.317 RESID 171 (K): C 175.899 175.899 177.617 -1.718 RESID 171 (K): CA 59.123 59.123 57.189 1.934 RESID 171 (K): CB 33.035 33.035 32.906 0.129 RESID 171 (K): H 8.447 8.447 8.317 0.130 RESID 172 (V): N 118.206 118.206 119.559 -1.353 RESID 172 (V): HA 3.846 3.846 3.962 -0.116 RESID 172 (V): C 175.282 175.282 176.829 -1.547 RESID 172 (V): CA 65.146 65.146 64.375 0.771 RESID 172 (V): CB 31.895 31.895 31.930 -0.035 RESID 172 (V): H 8.332 8.332 7.624 0.708 RESID 173 (K): N 115.136 115.136 118.602 -3.466 RESID 173 (K): HA 4.263 4.263 4.288 -0.025 RESID 173 (K): C 174.708 174.708 177.676 -2.968 RESID 173 (K): CA 57.231 57.231 56.691 0.540 RESID 173 (K): CB 33.157 33.157 32.106 1.050 RESID 173 (K): H 7.577 7.577 8.228 -0.651 RESID 174 (A): N 120.521 120.521 123.497 -2.976 RESID 174 (A): HA 3.891 3.891 4.220 -0.329 RESID 174 (A): C 172.263 172.263 177.082 -4.819 RESID 174 (A): CA 57.246 57.246 56.625 0.621 RESID 174 (A): CB 16.818 16.818 16.648 0.170 RESID 174 (A): H 7.343 7.343 7.481 -0.138 RESID 175 (P): HA 4.139 4.139 4.229 -0.090 RESID 175 (P): C 176.337 176.337 178.241 -1.904 RESID 175 (P): CA 65.832 65.832 65.744 0.088 RESID 175 (P): CB 31.012 31.012 31.145 -0.133 RESID 176 (L): N 116.309 116.309 118.716 -2.407 RESID 176 (L): HA 4.033 4.033 4.087 -0.054 RESID 176 (L): C 177.160 177.160 179.213 -2.053 RESID 176 (L): CA 57.268 57.268 57.677 -0.409 RESID 176 (L): CB 41.489 41.489 41.756 -0.267 RESID 176 (L): H 6.713 6.713 7.697 -0.984 RESID 177 (L): N 118.755 118.755 119.777 -1.022 RESID 177 (L): HA 4.062 4.062 4.122 -0.060 RESID 177 (L): C 175.631 175.631 178.915 -3.284 RESID 177 (L): CA 57.865 57.865 58.352 -0.487 RESID 177 (L): CB 42.542 42.542 41.803 0.739 RESID 177 (L): H 7.660 7.660 8.604 -0.944 RESID 178 (L): N 117.692 117.692 115.538 2.154 RESID 178 (L): HA 4.134 4.134 4.408 -0.274 RESID 178 (L): C 175.473 175.473 177.989 -2.516 RESID 178 (L): CA 56.561 56.561 56.403 0.158 RESID 178 (L): CB 41.530 41.530 41.509 0.021 RESID 178 (L): H 7.764 7.764 8.147 -0.383 RESID 179 (Q): N 116.247 116.247 115.209 1.038 RESID 179 (Q): HA 3.927 3.927 4.318 -0.391 RESID 179 (Q): C 174.539 174.539 176.751 -2.212 RESID 179 (Q): CA 58.155 58.155 56.581 1.574 RESID 179 (Q): CB 28.664 28.664 28.835 -0.171 RESID 179 (Q): H 7.400 7.400 7.579 -0.179 RESID 180 (K): N 116.455 116.455 118.428 -1.973 RESID 180 (K): HA 3.929 3.929 4.193 -0.264 RESID 180 (K): C 172.875 172.875 176.536 -3.661 RESID 180 (K): CA 56.402 56.402 56.583 -0.181 RESID 180 (K): CB 33.473 33.473 33.770 -0.297 RESID 180 (K): H 6.811 6.811 7.494 -0.683 RESID 181 (F): N 117.211 117.211 119.209 -1.998 RESID 181 (F): HA 4.876 4.876 4.921 -0.045 RESID 181 (F): C 169.426 169.426 174.498 -5.072 RESID 181 (F): CA 53.706 53.706 55.410 -1.704 RESID 181 (F): CB 39.639 39.639 39.102 0.537 RESID 181 (F): H 8.188 8.188 8.405 -0.217 RESID 182 (P): HA 4.725 4.725 4.364 0.361 RESID 182 (P): C 173.784 173.784 175.930 -2.146 RESID 182 (P): CA 64.786 64.786 64.063 0.723 RESID 182 (P): CB 31.535 31.535 32.096 -0.561 RESID 183 (S): N 111.938 111.938 111.053 0.885 RESID 183 (S): HA 4.713 4.713 4.591 0.122 RESID 183 (S): C 171.493 171.493 174.699 -3.206 RESID 183 (S): CA 56.596 56.596 56.469 0.127 RESID 183 (S): CB 66.911 66.911 66.003 0.908 RESID 183 (S): H 7.600 7.600 7.466 0.134 RESID 184 (I): N 122.582 122.582 118.154 4.428 RESID 184 (I): HA 3.721 3.721 3.831 -0.110 RESID 184 (I): C 175.198 175.198 176.923 -1.725 RESID 184 (I): CA 63.370 63.370 63.158 0.212 RESID 184 (I): CB 37.080 37.080 36.635 0.445 RESID 184 (I): H 9.208 9.208 8.841 0.367 RESID 185 (Q): N 121.937 121.937 121.002 0.935 RESID 185 (Q): HA 3.828 3.828 3.950 -0.122 RESID 185 (Q): C 175.550 175.550 178.165 -2.615 RESID 185 (Q): CA 59.681 59.681 59.270 0.411 RESID 185 (Q): CB 27.655 27.655 27.881 -0.226 RESID 185 (Q): H 8.658 8.658 8.325 0.333 RESID 186 (Q): N 116.878 116.878 118.788 -1.910 RESID 186 (Q): HA 4.022 4.022 4.105 -0.083 RESID 186 (Q): C 176.013 176.013 178.329 -2.316 RESID 186 (Q): CA 58.967 58.967 57.882 1.085 RESID 186 (Q): CB 29.740 29.740 29.020 0.720 RESID 186 (Q): H 7.695 7.695 7.578 0.117 RESID 187 (L): N 120.828 120.828 121.396 -0.568 RESID 187 (L): HA 3.496 3.496 2.832 0.664 RESID 187 (L): C 174.815 174.815 179.001 -4.186 RESID 187 (L): CA 57.975 57.975 57.748 0.227 RESID 187 (L): CB 41.924 41.924 41.603 0.321 RESID 187 (L): H 8.034 8.034 7.842 0.192 RESID 188 (S): N 111.340 111.340 112.843 -1.503 RESID 188 (S): HA 3.205 3.205 4.108 -0.903 RESID 188 (S): C 171.627 171.627 175.215 -3.588 RESID 188 (S): CA 60.624 60.624 61.083 -0.459 RESID 188 (S): CB 62.962 62.962 63.095 -0.133 RESID 188 (S): H 8.082 8.082 7.842 0.240 RESID 189 (N): N 116.522 116.522 117.601 -1.079 RESID 189 (N): HA 4.702 4.702 4.601 0.101 RESID 189 (N): C 171.873 171.873 174.922 -3.049 RESID 189 (N): CA 52.786 52.786 52.875 -0.089 RESID 189 (N): CB 40.082 40.082 38.862 1.220 RESID 189 (N): H 6.988 6.988 7.302 -0.314 RESID 190 (A): N 124.523 124.523 122.677 1.846 RESID 190 (A): HA 4.172 4.172 4.343 -0.171 RESID 190 (A): C 174.825 174.825 176.594 -1.769 RESID 190 (A): CA 52.558 52.558 52.632 -0.074 RESID 190 (A): CB 19.092 19.092 19.497 -0.405 RESID 190 (A): H 6.904 6.904 7.236 -0.332 RESID 191 (S): N 118.882 118.882 114.414 4.468 RESID 191 (S): HA 4.417 4.417 4.389 0.028 RESID 191 (S): C 172.472 172.472 176.517 -4.045 RESID 191 (S): CA 57.063 57.063 57.008 0.055 RESID 191 (S): CB 65.194 65.194 64.132 1.062 RESID 191 (S): H 8.837 8.837 8.213 0.624 RESID 192 (I): N 121.469 121.469 123.502 -2.033 RESID 192 (I): HA 3.554 3.554 3.760 -0.206 RESID 192 (I): C 175.254 175.254 178.035 -2.781 RESID 192 (I): CA 64.530 64.530 64.380 0.150 RESID 192 (I): CB 36.929 36.929 36.784 0.145 RESID 192 (I): H 8.719 8.719 8.357 0.362 RESID 193 (G): N 106.731 106.731 106.508 0.223 RESID 193 (G): C 174.145 174.145 176.449 -2.304 RESID 193 (G): CA 46.862 46.862 47.033 -0.171 RESID 193 (G): H 8.480 8.480 8.596 -0.116 RESID 194 (E): N 121.047 121.047 121.350 -0.303 RESID 194 (E): HA 4.132 4.132 4.364 -0.232 RESID 194 (E): C 177.310 177.310 178.801 -1.491 RESID 194 (E): CA 59.150 59.150 58.082 1.068 RESID 194 (E): CB 30.467 30.467 29.647 0.820 RESID 194 (E): H 7.699 7.699 7.902 -0.203 RESID 195 (L): N 119.422 119.422 119.585 -0.163 RESID 195 (L): HA 4.002 4.002 4.278 -0.276 RESID 195 (L): C 177.328 177.328 179.047 -1.719 RESID 195 (L): CA 57.922 57.922 57.429 0.493 RESID 195 (L): CB 43.573 43.573 41.813 1.760 RESID 195 (L): H 8.097 8.097 7.857 0.240 RESID 196 (E): N 121.048 121.048 119.733 1.315 RESID 196 (E): HA 3.690 3.690 4.224 -0.534 RESID 196 (E): C 175.754 175.754 178.987 -3.233 RESID 196 (E): CA 58.911 58.911 59.439 -0.528 RESID 196 (E): CB 29.121 29.121 29.364 -0.243 RESID 196 (E): H 9.227 9.227 8.466 0.761 RESID 197 (Q): N 116.225 116.225 118.079 -1.854 RESID 197 (Q): HA 4.045 4.045 4.105 -0.060 RESID 197 (Q): C 173.330 173.330 177.369 -4.039 RESID 197 (Q): CA 58.040 58.040 58.258 -0.218 RESID 197 (Q): CB 28.990 28.990 28.764 0.226 RESID 197 (Q): H 7.195 7.195 7.726 -0.531 RESID 198 (V): N 114.843 114.843 112.755 2.088 RESID 198 (V): HA 4.177 4.177 4.173 0.004 RESID 198 (V): C 174.247 174.247 176.674 -2.427 RESID 198 (V): CA 63.886 63.886 63.537 0.349 RESID 198 (V): CB 33.828 33.828 33.182 0.646 RESID 198 (V): H 7.595 7.595 7.526 0.069 RESID 199 (V): N 106.257 106.257 114.902 -8.645 RESID 199 (V): HA 4.682 4.682 4.487 0.195 RESID 199 (V): C 173.590 173.590 176.056 -2.466 RESID 199 (V): CA 60.622 60.622 62.126 -1.504 RESID 199 (V): CB 34.026 34.026 33.246 0.780 RESID 199 (V): H 7.741 7.741 7.950 -0.209 RESID 200 (G): N 111.054 111.054 105.786 5.268 RESID 200 (G): C 170.792 170.792 173.947 -3.155 RESID 200 (G): CA 44.883 44.883 45.534 -0.651 RESID 200 (G): H 8.120 8.120 7.489 0.631 RESID 201 (Q): N 119.321 119.321 120.316 -0.995 RESID 201 (Q): HA 3.742 3.742 3.890 -0.148 RESID 201 (Q): C 174.447 174.447 178.183 -3.736 RESID 201 (Q): CA 60.615 60.615 59.669 0.946 RESID 201 (Q): CB 29.192 29.192 28.828 0.364 RESID 201 (Q): H 8.661 8.661 8.749 -0.088 RESID 202 (A): N 121.961 121.961 121.490 0.471 RESID 202 (A): HA 4.086 4.086 4.202 -0.116 RESID 202 (A): C 178.658 178.658 179.347 -0.689 RESID 202 (A): CA 55.675 55.675 55.025 0.650 RESID 202 (A): CB 18.003 18.003 17.852 0.152 RESID 202 (A): H 8.447 8.447 8.343 0.104 RESID 203 (V): N 118.956 118.956 118.972 -0.016 RESID 203 (V): HA 3.761 3.761 4.155 -0.394 RESID 203 (V): C 175.289 175.289 178.174 -2.885 RESID 203 (V): CA 65.398 65.398 64.322 1.076 RESID 203 (V): CB 31.051 31.051 31.357 -0.306 RESID 203 (V): H 8.540 8.540 7.843 0.697 RESID 204 (A): N 122.844 122.844 122.377 0.467 RESID 204 (A): HA 3.738 3.738 4.034 -0.296 RESID 204 (A): C 176.373 176.373 179.734 -3.361 RESID 204 (A): CA 56.002 56.002 55.349 0.653 RESID 204 (A): CB 20.101 20.101 18.129 1.972 RESID 204 (A): H 8.025 8.025 8.255 -0.230 RESID 205 (Q): N 114.385 114.385 118.225 -3.840 RESID 205 (Q): HA 3.907 3.907 3.997 -0.090 RESID 205 (Q): C 176.477 176.477 178.739 -2.262 RESID 205 (Q): CA 59.128 59.128 59.253 -0.125 RESID 205 (Q): CB 28.032 28.032 28.460 -0.428 RESID 205 (Q): H 7.824 7.824 8.145 -0.321 RESID 206 (Q): N 119.529 119.529 117.810 1.719 RESID 206 (Q): HA 4.093 4.093 4.158 -0.065 RESID 206 (Q): C 176.612 176.612 178.003 -1.391 RESID 206 (Q): CA 59.089 59.089 58.470 0.619 RESID 206 (Q): CB 28.639 28.639 28.201 0.438 RESID 206 (Q): H 7.467 7.467 7.711 -0.244 RESID 207 (I): N 121.512 121.512 119.767 1.745 RESID 207 (I): HA 3.576 3.576 3.747 -0.171 RESID 207 (I): C 174.200 174.200 177.396 -3.196 RESID 207 (I): CA 65.601 65.601 64.839 0.762 RESID 207 (I): CB 38.245 38.245 38.367 -0.122 RESID 207 (I): H 8.548 8.548 7.219 1.329 RESID 208 (H): N 117.504 117.504 120.183 -2.679 RESID 208 (H): HA 4.389 4.389 4.204 0.185 RESID 208 (H): C 175.924 175.924 176.898 -0.974 RESID 208 (H): CA 60.063 60.063 59.634 0.429 RESID 208 (H): CB 29.758 29.758 30.920 -1.162 RESID 208 (H): H 8.305 8.305 8.598 -0.293 RESID 209 (A): N 120.769 120.769 120.001 0.768 RESID 209 (A): HA 3.990 3.990 3.936 0.054 RESID 209 (A): C 176.760 176.760 178.596 -1.836 RESID 209 (A): CA 54.878 54.878 53.473 1.405 RESID 209 (A): CB 18.149 18.149 17.800 0.349 RESID 209 (A): H 8.244 8.244 8.456 -0.212 RESID 210 (F): N 119.492 119.492 120.375 -0.883 RESID 210 (F): HA 4.009 4.009 4.042 -0.033 RESID 210 (F): C 174.749 174.749 175.858 -1.109 RESID 210 (F): CA 61.281 61.281 61.632 -0.351 RESID 210 (F): CB 39.234 39.234 39.271 -0.037 RESID 210 (F): H 7.903 7.903 7.309 0.594 RESID 211 (F): N 113.158 113.158 111.381 1.777 RESID 211 (F): HA 4.376 4.376 4.491 -0.115 RESID 211 (F): C 173.560 173.560 176.542 -2.982 RESID 211 (F): CA 60.418 60.418 58.228 2.190 RESID 211 (F): CB 39.638 39.638 38.687 0.951 RESID 211 (F): H 7.491 7.491 7.165 0.326 RESID 212 (T): N 111.345 111.345 114.056 -2.711 RESID 212 (T): HA 4.322 4.322 4.038 0.284 RESID 212 (T): C 171.555 171.555 175.264 -3.709 RESID 212 (T): CA 62.668 62.668 64.245 -1.577 RESID 212 (T): CB 69.933 69.933 68.782 1.151 RESID 212 (T): H 7.543 7.543 6.936 0.607 RESID 213 (Q): N 123.165 123.165 122.034 1.131 RESID 213 (Q): HA 4.547 4.547 4.588 -0.041 RESID 213 (Q): C 170.915 170.915 174.111 -3.196 RESID 213 (Q): CA 53.866 53.866 53.026 0.840 RESID 213 (Q): CB 28.679 28.679 29.556 -0.877 RESID 213 (Q): H 7.684 7.684 7.628 0.056 RESID 214 (P): HA 4.330 4.330 4.536 -0.206 RESID 214 (P): C 173.308 173.308 175.640 -2.332 RESID 214 (P): CA 63.434 63.434 62.854 0.580 RESID 214 (P): CB 31.934 31.934 32.531 -0.597 N HA C CA CB H RESID 134 (M): 0.389 0.027 -1.675 0.894 -0.738 0.469 RESID 135 (L): -4.786 -0.394 -1.851 1.370 0.014 -0.199 RESID 136 (V): -2.977 -0.036 -2.684 0.252 1.169 -0.147 RESID 137 (P): ----- -0.154 -1.921 0.216 -0.140 ----- RESID 138 (R): -2.152 0.095 -2.885 -0.913 0.129 -0.122 RESID 139 (G): -2.450 ----- -2.982 0.611 ----- -0.366 RESID 140 (S): -2.830 ----- -1.784 0.835 -0.220 0.320 RESID 141 (S): 3.626 -0.328 -1.498 0.891 0.036 -0.231 RESID 142 (K): 0.113 -0.362 -1.448 0.707 -1.027 -0.274 RESID 143 (N): -1.024 0.053 -2.400 -0.676 0.973 -0.179 RESID 144 (P): ----- 0.014 -2.750 1.160 -0.491 ----- RESID 145 (L): -0.820 0.075 -2.215 -1.207 -0.342 -0.044 RESID 146 (L): 0.578 -0.345 -0.634 1.121 -0.231 0.157 RESID 147 (G): -2.557 ----- -1.148 0.484 ----- -0.143 RESID 148 (K): 0.117 ----- ----- 1.220 -0.525 -0.089 RESID 149 (K): -3.493 -0.019 -1.945 0.361 0.861 -0.387 RESID 150 (R): -5.055 -0.324 -0.804 0.456 -0.412 -0.030 RESID 151 (A): -3.076 -0.418 -0.769 1.033 -1.657 0.036 RESID 152 (L): -1.544 -0.391 -1.025 0.384 -1.008 -0.275 RESID 153 (L): -2.970 -0.175 -3.062 0.530 -0.257 -0.175 RESID 154 (L): -4.725 -0.145 -1.313 0.528 2.580 -0.318 RESID 155 (S): -3.554 -0.332 -2.130 0.341 -0.912 0.225 RESID 156 (E): -1.308 -0.312 -2.272 1.119 -0.517 0.087 RESID 157 (P): ----- -0.028 -0.977 0.067 0.242 ----- RESID 158 (S): -2.280 0.207 -2.404 0.352 0.735 -0.374 RESID 159 (L): 2.684 0.063 -2.914 0.499 -0.268 -0.024 RESID 160 (L): 4.225 -0.153 -2.624 1.540 0.768 0.133 RESID 161 (R): -1.585 -0.241 -1.733 0.363 -0.097 -0.653 RESID 162 (T): 0.571 -0.503 -2.781 1.379 -0.422 -0.004 RESID 163 (V): -4.034 -0.134 -1.868 -0.138 -0.040 -0.074 RESID 164 (Q): 1.095 -0.454 -1.434 1.139 0.014 0.614 RESID 165 (Q): -2.476 -0.323 -2.257 1.209 -0.123 -0.621 RESID 166 (I): 1.422 -0.426 -3.005 1.607 0.382 0.130 RESID 167 (P): ----- -0.230 -4.020 0.515 0.021 ----- RESID 168 (G): -2.561 ----- -3.967 -0.195 ----- -0.083 RESID 169 (V): -1.757 0.045 -3.302 -1.063 -1.504 0.228 RESID 170 (G): 0.708 ----- -1.777 0.544 ----- 0.026 RESID 171 (K): -4.772 -0.317 -1.718 1.934 0.129 0.130 RESID 172 (V): -1.353 -0.116 -1.547 0.771 -0.035 0.708 RESID 173 (K): -3.466 -0.025 -2.968 0.540 1.050 -0.651 RESID 174 (A): -2.976 -0.329 -4.819 0.621 0.170 -0.138 RESID 175 (P): ----- -0.090 -1.904 0.088 -0.133 ----- RESID 176 (L): -2.407 -0.054 -2.053 -0.409 -0.267 -0.984 RESID 177 (L): -1.022 -0.060 -3.284 -0.487 0.739 -0.944 RESID 178 (L): 2.154 -0.274 -2.516 0.158 0.021 -0.383 RESID 179 (Q): 1.038 -0.391 -2.212 1.574 -0.171 -0.179 RESID 180 (K): -1.973 -0.264 -3.661 -0.181 -0.297 -0.683 RESID 181 (F): -1.998 -0.045 -5.072 -1.704 0.537 -0.217 RESID 182 (P): ----- 0.361 -2.146 0.723 -0.561 ----- RESID 183 (S): 0.885 0.122 -3.206 0.127 0.908 0.134 RESID 184 (I): 4.428 -0.110 -1.725 0.212 0.445 0.367 RESID 185 (Q): 0.935 -0.122 -2.615 0.411 -0.226 0.333 RESID 186 (Q): -1.910 -0.083 -2.316 1.085 0.720 0.117 RESID 187 (L): -0.568 0.664 -4.186 0.227 0.321 0.192 RESID 188 (S): -1.503 -0.903 -3.588 -0.459 -0.133 0.240 RESID 189 (N): -1.079 0.101 -3.049 -0.089 1.220 -0.314 RESID 190 (A): 1.846 -0.171 -1.769 -0.074 -0.405 -0.332 RESID 191 (S): 4.468 0.028 -4.045 0.055 1.062 0.624 RESID 192 (I): -2.033 -0.206 -2.781 0.150 0.145 0.362 RESID 193 (G): 0.223 ----- -2.304 -0.171 ----- -0.116 RESID 194 (E): -0.303 -0.232 -1.491 1.068 0.820 -0.203 RESID 195 (L): -0.163 -0.276 -1.719 0.493 1.760 0.240 RESID 196 (E): 1.315 -0.534 -3.233 -0.528 -0.243 0.761 RESID 197 (Q): -1.854 -0.060 -4.039 -0.218 0.226 -0.531 RESID 198 (V): 2.088 0.004 -2.427 0.349 0.646 0.069 RESID 199 (V): -8.645 0.195 -2.466 -1.504 0.780 -0.209 RESID 200 (G): 5.268 ----- -3.155 -0.651 ----- 0.631 RESID 201 (Q): -0.995 -0.148 -3.736 0.946 0.364 -0.088 RESID 202 (A): 0.471 -0.116 -0.689 0.650 0.152 0.104 RESID 203 (V): -0.016 -0.394 -2.885 1.076 -0.306 0.697 RESID 204 (A): 0.467 -0.296 -3.361 0.653 1.972 -0.230 RESID 205 (Q): -3.840 -0.090 -2.262 -0.125 -0.428 -0.321 RESID 206 (Q): 1.719 -0.065 -1.391 0.619 0.438 -0.244 RESID 207 (I): 1.745 -0.171 -3.196 0.762 -0.122 1.329 RESID 208 (H): -2.679 0.185 -0.974 0.429 -1.162 -0.293 RESID 209 (A): 0.768 0.054 -1.836 1.405 0.349 -0.212 RESID 210 (F): -0.883 -0.033 -1.109 -0.351 -0.037 0.594 RESID 211 (F): 1.777 -0.115 -2.982 2.190 0.951 0.326 RESID 212 (T): -2.711 0.284 -3.709 -1.577 1.151 0.607 RESID 213 (Q): 1.131 -0.041 -3.196 0.840 -0.877 0.056 RESID 214 (P): ----- -0.206 -2.332 0.580 -0.597 ----- DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 74 Average Difference: 0.823 +/- 2.518 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 86 Average Difference: 0.098 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 2.604 ppm Count: 81 Average Difference: 2.421 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 82 Average Difference: -0.380 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 76 Average Difference: -0.100 +/- 0.746 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 74 Average Difference: 0.014 +/- 0.407 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 5.018 -0.469 RESID 133 (H): C 172.275 172.275 174.995 -2.720 RESID 133 (H): CA 56.202 56.202 54.232 1.970 RESID 133 (H): CB 30.294 30.294 29.468 0.826 RESID 134 (M): N 120.816 120.816 122.096 -1.280 RESID 134 (M): HA 4.357 4.357 4.002 0.355 RESID 134 (M): C 172.968 172.968 175.591 -2.623 RESID 134 (M): CA 55.497 55.497 55.657 -0.160 RESID 134 (M): CB 32.805 32.805 32.997 -0.192 RESID 134 (M): H 8.098 8.098 7.629 0.469 RESID 135 (L): N 123.498 123.498 128.180 -4.682 RESID 135 (L): HA 4.321 4.321 4.408 -0.087 RESID 135 (L): C 174.116 174.116 176.305 -2.189 RESID 135 (L): CA 55.163 55.163 54.028 1.135 RESID 135 (L): CB 42.265 42.265 42.362 -0.097 RESID 135 (L): H 8.193 8.193 8.349 -0.156 RESID 136 (V): N 122.469 122.469 129.483 -7.014 RESID 136 (V): HA 4.369 4.369 4.407 -0.038 RESID 136 (V): C 171.506 171.506 174.079 -2.573 RESID 136 (V): CA 59.696 59.696 58.718 0.978 RESID 136 (V): CB 32.731 32.731 33.088 -0.357 RESID 136 (V): H 8.018 8.018 8.236 -0.218 RESID 137 (P): HA 4.358 4.358 4.606 -0.248 RESID 137 (P): C 174.241 174.241 177.866 -3.625 RESID 137 (P): CA 63.031 63.031 63.201 -0.170 RESID 137 (P): CB 31.916 31.916 32.250 -0.334 RESID 138 (R): N 121.990 121.990 122.863 -0.873 RESID 138 (R): HA 4.247 4.247 3.778 0.469 RESID 138 (R): C 174.361 174.361 177.526 -3.165 RESID 138 (R): CA 56.496 56.496 58.457 -1.961 RESID 138 (R): CB 30.731 30.731 28.880 1.851 RESID 138 (R): H 8.449 8.449 8.872 -0.423 RESID 139 (G): N 110.513 110.513 110.505 0.008 RESID 139 (G): C 171.411 171.411 174.675 -3.264 RESID 139 (G): CA 45.260 45.260 45.789 -0.529 RESID 139 (G): H 8.485 8.485 8.621 -0.136 RESID 140 (S): N 115.549 115.549 117.231 -1.682 RESID 140 (S): C 171.654 171.654 172.942 -1.288 RESID 140 (S): CA 58.455 58.455 57.769 0.686 RESID 140 (S): CB 64.052 64.052 66.114 -2.062 RESID 140 (S): H 8.156 8.156 8.133 0.023 RESID 141 (S): N 123.689 123.689 119.061 4.628 RESID 141 (S): HA 4.311 4.311 4.534 -0.223 RESID 141 (S): C 172.089 172.089 174.007 -1.918 RESID 141 (S): CA 58.751 58.751 58.735 0.016 RESID 141 (S): CB 63.675 63.675 63.327 0.348 RESID 141 (S): H 8.276 8.276 8.653 -0.377 RESID 142 (K): N 122.762 122.762 125.227 -2.465 RESID 142 (K): HA 4.281 4.281 4.481 -0.200 RESID 142 (K): C 173.230 173.230 174.861 -1.631 RESID 142 (K): CA 56.080 56.080 55.828 0.252 RESID 142 (K): CB 32.971 32.971 34.550 -1.579 RESID 142 (K): H 8.255 8.255 8.494 -0.239 RESID 143 (N): N 120.224 120.224 122.059 -1.835 RESID 143 (N): HA 4.901 4.901 4.900 0.001 RESID 143 (N): C 171.174 171.174 173.157 -1.983 RESID 143 (N): CA 51.156 51.156 51.864 -0.708 RESID 143 (N): CB 38.944 38.944 39.005 -0.061 RESID 143 (N): H 8.251 8.251 8.351 -0.100 RESID 144 (P): HA 4.359 4.359 4.446 -0.087 RESID 144 (P): C 174.460 174.460 176.582 -2.122 RESID 144 (P): CA 63.616 63.616 62.701 0.915 RESID 144 (P): CB 31.988 31.988 32.508 -0.520 RESID 145 (L): N 120.059 120.059 125.921 -5.862 RESID 145 (L): HA 4.232 4.232 4.579 -0.347 RESID 145 (L): C 174.882 174.882 176.130 -1.248 RESID 145 (L): CA 55.496 55.496 54.221 1.275 RESID 145 (L): CB 41.789 41.789 41.385 0.405 RESID 145 (L): H 8.132 8.132 8.392 -0.260 RESID 146 (L): N 121.075 121.075 125.517 -4.442 RESID 146 (L): HA 4.275 4.275 4.729 -0.454 RESID 146 (L): C 175.130 175.130 176.039 -0.909 RESID 146 (L): CA 55.386 55.386 54.821 0.566 RESID 146 (L): CB 42.294 42.294 42.720 -0.426 RESID 146 (L): H 7.768 7.768 7.997 -0.229 RESID 147 (G): N 109.343 109.343 112.530 -3.187 RESID 147 (G): C 171.604 171.604 173.056 -1.452 RESID 147 (G): CA 45.416 45.416 44.936 0.480 RESID 147 (G): H 8.241 8.241 8.162 0.079 RESID 148 (K): N 120.898 120.898 122.723 -1.825 RESID 148 (K): CA 56.539 56.539 56.265 0.274 RESID 148 (K): CB 32.892 32.892 32.464 0.428 RESID 148 (K): H 8.080 8.080 8.394 -0.314 RESID 149 (K): N 121.952 121.952 124.500 -2.548 RESID 149 (K): HA 4.226 4.226 4.504 -0.278 RESID 149 (K): C 174.134 174.134 176.216 -2.082 RESID 149 (K): CA 56.672 56.672 55.697 0.975 RESID 149 (K): CB 32.888 32.888 33.118 -0.230 RESID 149 (K): H 8.278 8.278 8.499 -0.221 RESID 150 (R): N 122.068 122.068 126.220 -4.152 RESID 150 (R): HA 4.194 4.194 4.484 -0.290 RESID 150 (R): C 173.380 173.380 175.483 -2.103 RESID 150 (R): CA 56.557 56.557 56.006 0.551 RESID 150 (R): CB 30.691 30.691 31.263 -0.572 RESID 150 (R): H 8.267 8.267 8.665 -0.398 RESID 151 (A): N 124.570 124.570 129.870 -5.300 RESID 151 (A): HA 4.215 4.215 4.433 -0.218 RESID 151 (A): C 175.013 175.013 176.762 -1.749 RESID 151 (A): CA 52.718 52.718 51.505 1.213 RESID 151 (A): CB 19.103 19.103 19.441 -0.338 RESID 151 (A): H 8.233 8.233 8.671 -0.438 RESID 152 (L): N 121.127 121.127 127.396 -6.269 RESID 152 (L): HA 4.271 4.271 4.604 -0.333 RESID 152 (L): C 174.537 174.537 175.827 -1.290 RESID 152 (L): CA 55.483 55.483 54.594 0.889 RESID 152 (L): CB 42.316 42.316 41.768 0.548 RESID 152 (L): H 8.074 8.074 8.594 -0.520 RESID 153 (L): N 122.758 122.758 128.126 -5.368 RESID 153 (L): HA 4.259 4.259 4.768 -0.509 RESID 153 (L): C 174.440 174.440 176.112 -1.672 RESID 153 (L): CA 55.333 55.333 53.626 1.707 RESID 153 (L): CB 42.213 42.213 44.715 -2.502 RESID 153 (L): H 8.120 8.120 8.010 0.110 RESID 154 (L): N 122.436 122.436 125.106 -2.670 RESID 154 (L): HA 4.335 4.335 4.378 -0.043 RESID 154 (L): C 174.442 174.442 176.553 -2.111 RESID 154 (L): CA 55.120 55.120 55.449 -0.329 RESID 154 (L): CB 42.321 42.321 40.424 1.897 RESID 154 (L): H 8.113 8.113 8.551 -0.438 RESID 155 (S): N 115.934 115.934 121.685 -5.751 RESID 155 (S): HA 4.394 4.394 4.587 -0.193 RESID 155 (S): C 171.305 171.305 174.024 -2.719 RESID 155 (S): CA 58.354 58.354 58.132 0.222 RESID 155 (S): CB 63.907 63.907 63.782 0.125 RESID 155 (S): H 8.085 8.085 8.309 -0.224 RESID 156 (E): N 123.889 123.889 126.528 -2.639 RESID 156 (E): HA 4.524 4.524 4.656 -0.132 RESID 156 (E): C 172.238 172.238 174.646 -2.408 RESID 156 (E): CA 54.405 54.405 53.742 0.663 RESID 156 (E): CB 29.734 29.734 29.954 -0.220 RESID 156 (E): H 8.300 8.300 8.518 -0.218 RESID 157 (P): HA 4.367 4.367 4.527 -0.160 RESID 157 (P): C 175.106 175.106 176.602 -1.496 RESID 157 (P): CA 63.568 63.568 62.749 0.819 RESID 157 (P): CB 32.072 32.072 31.199 0.873 RESID 158 (S): N 115.276 115.276 119.947 -4.671 RESID 158 (S): HA 4.341 4.341 4.382 -0.041 RESID 158 (S): C 173.174 173.174 175.460 -2.286 RESID 158 (S): CA 59.035 59.035 60.294 -1.260 RESID 158 (S): CB 63.401 63.401 63.274 0.127 RESID 158 (S): H 8.356 8.356 8.212 0.144 RESID 159 (L): N 126.925 126.925 123.921 3.004 RESID 159 (L): HA 4.164 4.164 4.174 -0.010 RESID 159 (L): C 175.170 175.170 177.508 -2.338 RESID 159 (L): CA 57.937 57.937 56.812 1.125 RESID 159 (L): CB 41.640 41.640 41.555 0.085 RESID 159 (L): H 8.412 8.412 8.268 0.144 RESID 160 (L): N 118.775 118.775 115.157 3.618 RESID 160 (L): HA 3.833 3.833 3.970 -0.137 RESID 160 (L): C 175.413 175.413 178.073 -2.660 RESID 160 (L): CA 58.492 58.492 57.422 1.070 RESID 160 (L): CB 41.447 41.447 41.236 0.211 RESID 160 (L): H 7.981 7.981 7.311 0.670 RESID 161 (R): N 117.104 117.104 118.287 -1.183 RESID 161 (R): HA 3.909 3.909 4.144 -0.235 RESID 161 (R): C 175.815 175.815 177.492 -1.677 RESID 161 (R): CA 59.036 59.036 58.684 0.352 RESID 161 (R): CB 29.695 29.695 29.742 -0.047 RESID 161 (R): H 7.712 7.712 8.459 -0.747 RESID 162 (T): N 115.756 115.756 114.965 0.791 RESID 162 (T): HA 3.820 3.820 4.301 -0.481 RESID 162 (T): C 173.611 173.611 176.757 -3.146 RESID 162 (T): CA 66.867 66.867 64.675 2.192 RESID 162 (T): CB 68.815 68.815 69.305 -0.490 RESID 162 (T): H 7.891 7.891 7.641 0.250 RESID 163 (V): N 118.971 118.971 123.213 -4.242 RESID 163 (V): HA 3.538 3.538 3.643 -0.105 RESID 163 (V): C 174.644 174.644 176.836 -2.192 RESID 163 (V): CA 65.928 65.928 65.416 0.512 RESID 163 (V): CB 31.644 31.644 31.037 0.607 RESID 163 (V): H 8.151 8.151 8.433 -0.282 RESID 164 (Q): N 116.280 116.280 114.659 1.621 RESID 164 (Q): HA 3.791 3.791 4.191 -0.400 RESID 164 (Q): C 174.600 174.600 176.025 -1.425 RESID 164 (Q): CA 58.194 58.194 57.095 1.099 RESID 164 (Q): CB 28.641 28.641 28.425 0.216 RESID 164 (Q): H 8.198 8.198 7.502 0.696 RESID 165 (Q): N 114.153 114.153 117.194 -3.041 RESID 165 (Q): HA 4.075 4.075 4.322 -0.247 RESID 165 (Q): C 173.327 173.327 175.776 -2.449 RESID 165 (Q): CA 55.807 55.807 54.785 1.022 RESID 165 (Q): CB 29.171 29.171 29.482 -0.311 RESID 165 (Q): H 7.181 7.181 7.681 -0.500 RESID 166 (I): N 125.188 125.188 123.556 1.632 RESID 166 (I): HA 3.475 3.475 3.983 -0.508 RESID 166 (I): C 171.731 171.731 174.665 -2.934 RESID 166 (I): CA 60.504 60.504 58.669 1.835 RESID 166 (I): CB 37.676 37.676 37.453 0.223 RESID 166 (I): H 7.295 7.295 7.212 0.083 RESID 167 (P): HA 4.065 4.065 4.401 -0.336 RESID 167 (P): C 172.846 172.846 177.119 -4.273 RESID 167 (P): CA 64.504 64.504 63.812 0.692 RESID 167 (P): CB 31.753 31.753 32.067 -0.314 RESID 168 (G): N 108.505 108.505 110.748 -2.243 RESID 168 (G): C 171.852 171.852 175.621 -3.769 RESID 168 (G): CA 45.089 45.089 44.913 0.176 RESID 168 (G): H 8.167 8.167 8.189 -0.022 RESID 169 (V): N 120.690 120.690 122.901 -2.211 RESID 169 (V): HA 3.813 3.813 3.714 0.099 RESID 169 (V): C 173.601 173.601 175.985 -2.384 RESID 169 (V): CA 64.821 64.821 65.330 -0.509 RESID 169 (V): CB 30.891 30.891 32.079 -1.188 RESID 169 (V): H 7.752 7.752 7.479 0.273 RESID 170 (G): N 106.148 106.148 105.969 0.179 RESID 170 (G): C 171.139 171.139 174.021 -2.882 RESID 170 (G): CA 45.086 45.086 44.680 0.406 RESID 170 (G): H 7.621 7.621 8.039 -0.418 RESID 171 (K): N 116.745 116.745 121.964 -5.219 RESID 171 (K): HA 3.919 3.919 4.074 -0.155 RESID 171 (K): C 175.899 175.899 176.918 -1.019 RESID 171 (K): CA 59.123 59.123 57.675 1.448 RESID 171 (K): CB 33.035 33.035 32.664 0.371 RESID 171 (K): H 8.447 8.447 8.318 0.129 RESID 172 (V): N 118.206 118.206 118.282 -0.076 RESID 172 (V): HA 3.846 3.846 3.992 -0.146 RESID 172 (V): C 175.282 175.282 176.660 -1.378 RESID 172 (V): CA 65.146 65.146 64.217 0.929 RESID 172 (V): CB 31.895 31.895 31.822 0.073 RESID 172 (V): H 8.332 8.332 7.850 0.482 RESID 173 (K): N 115.136 115.136 118.053 -2.917 RESID 173 (K): HA 4.263 4.263 4.437 -0.174 RESID 173 (K): C 174.708 174.708 177.778 -3.070 RESID 173 (K): CA 57.231 57.231 57.339 -0.108 RESID 173 (K): CB 33.157 33.157 32.383 0.774 RESID 173 (K): H 7.577 7.577 7.433 0.144 RESID 174 (A): N 120.521 120.521 124.963 -4.442 RESID 174 (A): HA 3.891 3.891 4.181 -0.290 RESID 174 (A): C 172.263 172.263 176.952 -4.689 RESID 174 (A): CA 57.246 57.246 56.452 0.794 RESID 174 (A): CB 16.818 16.818 16.240 0.578 RESID 174 (A): H 7.343 7.343 7.915 -0.572 RESID 175 (P): HA 4.139 4.139 4.216 -0.077 RESID 175 (P): C 176.337 176.337 178.308 -1.971 RESID 175 (P): CA 65.832 65.832 65.590 0.242 RESID 175 (P): CB 31.012 31.012 31.176 -0.164 RESID 176 (L): N 116.309 116.309 118.232 -1.923 RESID 176 (L): HA 4.033 4.033 4.189 -0.156 RESID 176 (L): C 177.160 177.160 179.139 -1.979 RESID 176 (L): CA 57.268 57.268 57.470 -0.202 RESID 176 (L): CB 41.489 41.489 41.850 -0.361 RESID 176 (L): H 6.713 6.713 7.312 -0.599 RESID 177 (L): N 118.755 118.755 119.883 -1.128 RESID 177 (L): HA 4.062 4.062 4.162 -0.100 RESID 177 (L): C 175.631 175.631 178.691 -3.060 RESID 177 (L): CA 57.865 57.865 57.766 0.099 RESID 177 (L): CB 42.542 42.542 41.603 0.939 RESID 177 (L): H 7.660 7.660 7.784 -0.123 RESID 178 (L): N 117.692 117.692 117.614 0.078 RESID 178 (L): HA 4.134 4.134 4.452 -0.318 RESID 178 (L): C 175.473 175.473 177.040 -1.567 RESID 178 (L): CA 56.561 56.561 56.061 0.500 RESID 178 (L): CB 41.530 41.530 41.821 -0.291 RESID 178 (L): H 7.764 7.764 8.218 -0.454 RESID 179 (Q): N 116.247 116.247 116.937 -0.690 RESID 179 (Q): HA 3.927 3.927 4.216 -0.289 RESID 179 (Q): C 174.539 174.539 176.907 -2.368 RESID 179 (Q): CA 58.155 58.155 57.148 1.008 RESID 179 (Q): CB 28.664 28.664 29.065 -0.401 RESID 179 (Q): H 7.400 7.400 7.536 -0.136 RESID 180 (K): N 116.455 116.455 118.727 -2.272 RESID 180 (K): HA 3.929 3.929 4.239 -0.310 RESID 180 (K): C 172.875 172.875 177.153 -4.278 RESID 180 (K): CA 56.402 56.402 56.602 -0.200 RESID 180 (K): CB 33.473 33.473 33.854 -0.381 RESID 180 (K): H 6.811 6.811 7.691 -0.880 RESID 181 (F): N 117.211 117.211 119.772 -2.561 RESID 181 (F): HA 4.876 4.876 4.828 0.048 RESID 181 (F): C 169.426 169.426 174.261 -4.835 RESID 181 (F): CA 53.706 53.706 56.140 -2.434 RESID 181 (F): CB 39.639 39.639 38.166 1.473 RESID 181 (F): H 8.188 8.188 8.311 -0.123 RESID 182 (P): HA 4.725 4.725 4.221 0.504 RESID 182 (P): C 173.784 173.784 176.646 -2.862 RESID 182 (P): CA 64.786 64.786 64.904 -0.118 RESID 182 (P): CB 31.535 31.535 32.253 -0.718 RESID 183 (S): N 111.938 111.938 108.040 3.898 RESID 183 (S): HA 4.713 4.713 4.581 0.132 RESID 183 (S): C 171.493 171.493 174.174 -2.681 RESID 183 (S): CA 56.596 56.596 56.372 0.224 RESID 183 (S): CB 66.911 66.911 64.704 2.207 RESID 183 (S): H 7.600 7.600 7.497 0.103 RESID 184 (I): N 122.582 122.582 121.363 1.219 RESID 184 (I): HA 3.721 3.721 3.847 -0.126 RESID 184 (I): C 175.198 175.198 176.683 -1.485 RESID 184 (I): CA 63.370 63.370 64.540 -1.170 RESID 184 (I): CB 37.080 37.080 37.325 -0.245 RESID 184 (I): H 9.208 9.208 8.714 0.494 RESID 185 (Q): N 121.937 121.937 120.000 1.937 RESID 185 (Q): HA 3.828 3.828 3.825 0.003 RESID 185 (Q): C 175.550 175.550 178.286 -2.736 RESID 185 (Q): CA 59.681 59.681 59.181 0.500 RESID 185 (Q): CB 27.655 27.655 28.279 -0.624 RESID 185 (Q): H 8.658 8.658 7.791 0.867 RESID 186 (Q): N 116.878 116.878 118.738 -1.860 RESID 186 (Q): HA 4.022 4.022 4.117 -0.095 RESID 186 (Q): C 176.013 176.013 178.503 -2.490 RESID 186 (Q): CA 58.967 58.967 57.646 1.321 RESID 186 (Q): CB 29.740 29.740 28.785 0.955 RESID 186 (Q): H 7.695 7.695 7.532 0.163 RESID 187 (L): N 120.828 120.828 122.247 -1.419 RESID 187 (L): HA 3.496 3.496 3.236 0.260 RESID 187 (L): C 174.815 174.815 179.025 -4.210 RESID 187 (L): CA 57.975 57.975 57.941 0.034 RESID 187 (L): CB 41.924 41.924 41.626 0.298 RESID 187 (L): H 8.034 8.034 8.311 -0.277 RESID 188 (S): N 111.340 111.340 113.377 -2.037 RESID 188 (S): HA 3.205 3.205 4.116 -0.911 RESID 188 (S): C 171.627 171.627 175.882 -4.255 RESID 188 (S): CA 60.624 60.624 61.200 -0.576 RESID 188 (S): CB 62.962 62.962 62.785 0.177 RESID 188 (S): H 8.082 8.082 8.162 -0.080 RESID 189 (N): N 116.522 116.522 117.719 -1.197 RESID 189 (N): HA 4.702 4.702 4.614 0.088 RESID 189 (N): C 171.873 171.873 174.926 -3.053 RESID 189 (N): CA 52.786 52.786 52.977 -0.191 RESID 189 (N): CB 40.082 40.082 38.815 1.267 RESID 189 (N): H 6.988 6.988 7.298 -0.310 RESID 190 (A): N 124.523 124.523 122.949 1.574 RESID 190 (A): HA 4.172 4.172 4.285 -0.113 RESID 190 (A): C 174.825 174.825 177.361 -2.536 RESID 190 (A): CA 52.558 52.558 52.425 0.133 RESID 190 (A): CB 19.092 19.092 20.015 -0.923 RESID 190 (A): H 6.904 6.904 7.178 -0.274 RESID 191 (S): N 118.882 118.882 116.149 2.733 RESID 191 (S): HA 4.417 4.417 4.445 -0.028 RESID 191 (S): C 172.472 172.472 175.823 -3.351 RESID 191 (S): CA 57.063 57.063 58.572 -1.509 RESID 191 (S): CB 65.194 65.194 63.664 1.530 RESID 191 (S): H 8.837 8.837 8.936 -0.099 RESID 192 (I): N 121.469 121.469 123.434 -1.965 RESID 192 (I): HA 3.554 3.554 3.713 -0.159 RESID 192 (I): C 175.254 175.254 178.254 -3.000 RESID 192 (I): CA 64.530 64.530 64.770 -0.240 RESID 192 (I): CB 36.929 36.929 36.741 0.188 RESID 192 (I): H 8.719 8.719 8.438 0.281 RESID 193 (G): N 106.731 106.731 106.495 0.236 RESID 193 (G): C 174.145 174.145 176.338 -2.193 RESID 193 (G): CA 46.862 46.862 47.011 -0.149 RESID 193 (G): H 8.480 8.480 8.707 -0.227 RESID 194 (E): N 121.047 121.047 121.601 -0.554 RESID 194 (E): HA 4.132 4.132 4.319 -0.187 RESID 194 (E): C 177.310 177.310 178.544 -1.234 RESID 194 (E): CA 59.150 59.150 58.203 0.947 RESID 194 (E): CB 30.467 30.467 29.701 0.766 RESID 194 (E): H 7.699 7.699 7.732 -0.033 RESID 195 (L): N 119.422 119.422 119.681 -0.259 RESID 195 (L): HA 4.002 4.002 4.117 -0.115 RESID 195 (L): C 177.328 177.328 178.466 -1.138 RESID 195 (L): CA 57.922 57.922 57.571 0.351 RESID 195 (L): CB 43.573 43.573 42.214 1.359 RESID 195 (L): H 8.097 8.097 8.314 -0.217 RESID 196 (E): N 121.048 121.048 119.863 1.185 RESID 196 (E): HA 3.690 3.690 4.158 -0.468 RESID 196 (E): C 175.754 175.754 178.974 -3.220 RESID 196 (E): CA 58.911 58.911 59.490 -0.579 RESID 196 (E): CB 29.121 29.121 29.427 -0.305 RESID 196 (E): H 9.227 9.227 8.424 0.803 RESID 197 (Q): N 116.225 116.225 116.441 -0.216 RESID 197 (Q): HA 4.045 4.045 4.194 -0.149 RESID 197 (Q): C 173.330 173.330 177.351 -4.021 RESID 197 (Q): CA 58.040 58.040 58.330 -0.290 RESID 197 (Q): CB 28.990 28.990 28.720 0.270 RESID 197 (Q): H 7.195 7.195 7.832 -0.637 RESID 198 (V): N 114.843 114.843 113.076 1.767 RESID 198 (V): HA 4.177 4.177 4.335 -0.158 RESID 198 (V): C 174.247 174.247 176.049 -1.802 RESID 198 (V): CA 63.886 63.886 64.156 -0.270 RESID 198 (V): CB 33.828 33.828 33.340 0.488 RESID 198 (V): H 7.595 7.595 7.574 0.021 RESID 199 (V): N 106.257 106.257 115.785 -9.528 RESID 199 (V): HA 4.682 4.682 4.665 0.017 RESID 199 (V): C 173.590 173.590 176.179 -2.589 RESID 199 (V): CA 60.622 60.622 62.321 -1.699 RESID 199 (V): CB 34.026 34.026 33.238 0.788 RESID 199 (V): H 7.741 7.741 8.396 -0.655 RESID 200 (G): N 111.054 111.054 105.467 5.587 RESID 200 (G): C 170.792 170.792 173.475 -2.683 RESID 200 (G): CA 44.883 44.883 45.554 -0.671 RESID 200 (G): H 8.120 8.120 7.451 0.669 RESID 201 (Q): N 119.321 119.321 120.722 -1.401 RESID 201 (Q): HA 3.742 3.742 3.953 -0.211 RESID 201 (Q): C 174.447 174.447 177.976 -3.529 RESID 201 (Q): CA 60.615 60.615 59.384 1.231 RESID 201 (Q): CB 29.192 29.192 28.662 0.530 RESID 201 (Q): H 8.661 8.661 8.860 -0.199 RESID 202 (A): N 121.961 121.961 121.212 0.749 RESID 202 (A): HA 4.086 4.086 4.185 -0.099 RESID 202 (A): C 178.658 178.658 179.647 -0.989 RESID 202 (A): CA 55.675 55.675 54.751 0.924 RESID 202 (A): CB 18.003 18.003 17.874 0.129 RESID 202 (A): H 8.447 8.447 8.441 0.006 RESID 203 (V): N 118.956 118.956 118.750 0.206 RESID 203 (V): HA 3.761 3.761 3.950 -0.189 RESID 203 (V): C 175.289 175.289 178.033 -2.744 RESID 203 (V): CA 65.398 65.398 64.925 0.473 RESID 203 (V): CB 31.051 31.051 31.512 -0.460 RESID 203 (V): H 8.540 8.540 7.784 0.756 RESID 204 (A): N 122.844 122.844 122.437 0.407 RESID 204 (A): HA 3.738 3.738 3.911 -0.173 RESID 204 (A): C 176.373 176.373 179.715 -3.342 RESID 204 (A): CA 56.002 56.002 55.553 0.449 RESID 204 (A): CB 20.101 20.101 18.003 2.098 RESID 204 (A): H 8.025 8.025 8.414 -0.389 RESID 205 (Q): N 114.385 114.385 117.715 -3.330 RESID 205 (Q): HA 3.907 3.907 3.945 -0.038 RESID 205 (Q): C 176.477 176.477 178.828 -2.351 RESID 205 (Q): CA 59.128 59.128 59.059 0.069 RESID 205 (Q): CB 28.032 28.032 28.328 -0.296 RESID 205 (Q): H 7.824 7.824 8.063 -0.239 RESID 206 (Q): N 119.529 119.529 118.345 1.184 RESID 206 (Q): HA 4.093 4.093 4.151 -0.058 RESID 206 (Q): C 176.612 176.612 178.430 -1.818 RESID 206 (Q): CA 59.089 59.089 58.487 0.602 RESID 206 (Q): CB 28.639 28.639 28.308 0.331 RESID 206 (Q): H 7.467 7.467 7.612 -0.145 RESID 207 (I): N 121.512 121.512 120.038 1.474 RESID 207 (I): HA 3.576 3.576 3.695 -0.119 RESID 207 (I): C 174.200 174.200 177.739 -3.539 RESID 207 (I): CA 65.601 65.601 65.150 0.451 RESID 207 (I): CB 38.245 38.245 38.297 -0.052 RESID 207 (I): H 8.548 8.548 7.770 0.778 RESID 208 (H): N 117.504 117.504 119.800 -2.296 RESID 208 (H): HA 4.389 4.389 4.006 0.383 RESID 208 (H): C 175.924 175.924 177.049 -1.125 RESID 208 (H): CA 60.063 60.063 59.384 0.679 RESID 208 (H): CB 29.758 29.758 30.476 -0.718 RESID 208 (H): H 8.305 8.305 8.601 -0.296 RESID 209 (A): N 120.769 120.769 120.705 0.064 RESID 209 (A): HA 3.990 3.990 4.008 -0.018 RESID 209 (A): C 176.760 176.760 179.017 -2.257 RESID 209 (A): CA 54.878 54.878 54.003 0.875 RESID 209 (A): CB 18.149 18.149 17.652 0.497 RESID 209 (A): H 8.244 8.244 8.366 -0.122 RESID 210 (F): N 119.492 119.492 119.974 -0.482 RESID 210 (F): HA 4.009 4.009 4.095 -0.086 RESID 210 (F): C 174.749 174.749 175.737 -0.988 RESID 210 (F): CA 61.281 61.281 61.535 -0.254 RESID 210 (F): CB 39.234 39.234 39.624 -0.390 RESID 210 (F): H 7.903 7.903 7.261 0.642 RESID 211 (F): N 113.158 113.158 112.869 0.289 RESID 211 (F): HA 4.376 4.376 4.666 -0.290 RESID 211 (F): C 173.560 173.560 176.822 -3.262 RESID 211 (F): CA 60.418 60.418 58.231 2.187 RESID 211 (F): CB 39.638 39.638 39.173 0.465 RESID 211 (F): H 7.491 7.491 7.067 0.424 RESID 212 (T): N 111.345 111.345 115.455 -4.110 RESID 212 (T): HA 4.322 4.322 4.207 0.115 RESID 212 (T): C 171.555 171.555 174.426 -2.871 RESID 212 (T): CA 62.668 62.668 64.836 -2.168 RESID 212 (T): CB 69.933 69.933 68.907 1.026 RESID 212 (T): H 7.543 7.543 7.170 0.373 RESID 213 (Q): N 123.165 123.165 121.847 1.318 RESID 213 (Q): HA 4.547 4.547 4.760 -0.213 RESID 213 (Q): C 170.915 170.915 173.844 -2.929 RESID 213 (Q): CA 53.866 53.866 52.879 0.987 RESID 213 (Q): CB 28.679 28.679 30.217 -1.538 RESID 213 (Q): H 7.684 7.684 7.484 0.200 RESID 214 (P): HA 4.330 4.330 4.518 -0.188 RESID 214 (P): C 173.308 173.308 176.642 -3.334 RESID 214 (P): CA 63.434 63.434 62.683 0.751 RESID 214 (P): CB 31.934 31.934 32.655 -0.721 N HA C CA CB H RESID 134 (M): -1.280 0.355 -2.623 -0.160 -0.192 0.469 RESID 135 (L): -4.682 -0.087 -2.189 1.135 -0.097 -0.156 RESID 136 (V): -7.014 -0.038 -2.573 0.978 -0.357 -0.218 RESID 137 (P): ----- -0.248 -3.625 -0.170 -0.334 ----- RESID 138 (R): -0.873 0.469 -3.165 -1.961 1.851 -0.423 RESID 139 (G): 0.008 ----- -3.264 -0.529 ----- -0.136 RESID 140 (S): -1.682 ----- -1.288 0.686 -2.062 0.023 RESID 141 (S): 4.628 -0.223 -1.918 0.016 0.348 -0.377 RESID 142 (K): -2.465 -0.200 -1.631 0.252 -1.579 -0.239 RESID 143 (N): -1.835 0.001 -1.983 -0.708 -0.061 -0.100 RESID 144 (P): ----- -0.087 -2.122 0.915 -0.520 ----- RESID 145 (L): -5.862 -0.347 -1.248 1.275 0.405 -0.260 RESID 146 (L): -4.442 -0.454 -0.909 0.566 -0.426 -0.229 RESID 147 (G): -3.187 ----- -1.452 0.480 ----- 0.079 RESID 148 (K): -1.825 ----- ----- 0.274 0.428 -0.314 RESID 149 (K): -2.548 -0.278 -2.082 0.975 -0.230 -0.221 RESID 150 (R): -4.152 -0.290 -2.103 0.551 -0.572 -0.398 RESID 151 (A): -5.300 -0.218 -1.749 1.213 -0.338 -0.438 RESID 152 (L): -6.269 -0.333 -1.290 0.889 0.548 -0.520 RESID 153 (L): -5.368 -0.509 -1.672 1.707 -2.502 0.110 RESID 154 (L): -2.670 -0.043 -2.111 -0.329 1.897 -0.438 RESID 155 (S): -5.751 -0.193 -2.719 0.222 0.125 -0.224 RESID 156 (E): -2.639 -0.132 -2.408 0.663 -0.220 -0.218 RESID 157 (P): ----- -0.160 -1.496 0.819 0.873 ----- RESID 158 (S): -4.671 -0.041 -2.286 -1.260 0.127 0.144 RESID 159 (L): 3.004 -0.010 -2.338 1.125 0.085 0.144 RESID 160 (L): 3.618 -0.137 -2.660 1.070 0.211 0.670 RESID 161 (R): -1.183 -0.235 -1.677 0.352 -0.047 -0.747 RESID 162 (T): 0.791 -0.481 -3.146 2.192 -0.490 0.250 RESID 163 (V): -4.242 -0.105 -2.192 0.512 0.607 -0.282 RESID 164 (Q): 1.621 -0.400 -1.425 1.099 0.216 0.696 RESID 165 (Q): -3.041 -0.247 -2.449 1.022 -0.311 -0.500 RESID 166 (I): 1.632 -0.508 -2.934 1.835 0.223 0.083 RESID 167 (P): ----- -0.336 -4.273 0.692 -0.314 ----- RESID 168 (G): -2.243 ----- -3.769 0.176 ----- -0.022 RESID 169 (V): -2.211 0.099 -2.384 -0.509 -1.188 0.273 RESID 170 (G): 0.179 ----- -2.882 0.406 ----- -0.418 RESID 171 (K): -5.219 -0.155 -1.019 1.448 0.371 0.129 RESID 172 (V): -0.076 -0.146 -1.378 0.929 0.073 0.482 RESID 173 (K): -2.917 -0.174 -3.070 -0.108 0.774 0.144 RESID 174 (A): -4.442 -0.290 -4.689 0.794 0.578 -0.572 RESID 175 (P): ----- -0.077 -1.971 0.242 -0.164 ----- RESID 176 (L): -1.923 -0.156 -1.979 -0.202 -0.361 -0.599 RESID 177 (L): -1.128 -0.100 -3.060 0.099 0.939 -0.123 RESID 178 (L): 0.078 -0.318 -1.567 0.500 -0.291 -0.454 RESID 179 (Q): -0.690 -0.289 -2.368 1.008 -0.401 -0.136 RESID 180 (K): -2.272 -0.310 -4.278 -0.200 -0.381 -0.880 RESID 181 (F): -2.561 0.048 -4.835 -2.434 1.473 -0.123 RESID 182 (P): ----- 0.504 -2.862 -0.118 -0.718 ----- RESID 183 (S): 3.898 0.132 -2.681 0.224 2.207 0.103 RESID 184 (I): 1.219 -0.126 -1.485 -1.170 -0.245 0.494 RESID 185 (Q): 1.937 0.003 -2.736 0.500 -0.624 0.867 RESID 186 (Q): -1.860 -0.095 -2.490 1.321 0.955 0.163 RESID 187 (L): -1.419 0.260 -4.210 0.034 0.298 -0.277 RESID 188 (S): -2.037 -0.911 -4.255 -0.576 0.177 -0.080 RESID 189 (N): -1.197 0.088 -3.053 -0.191 1.267 -0.310 RESID 190 (A): 1.574 -0.113 -2.536 0.133 -0.923 -0.274 RESID 191 (S): 2.733 -0.028 -3.351 -1.509 1.530 -0.099 RESID 192 (I): -1.965 -0.159 -3.000 -0.240 0.188 0.281 RESID 193 (G): 0.236 ----- -2.193 -0.149 ----- -0.227 RESID 194 (E): -0.554 -0.187 -1.234 0.947 0.766 -0.033 RESID 195 (L): -0.259 -0.115 -1.138 0.351 1.359 -0.217 RESID 196 (E): 1.185 -0.468 -3.220 -0.579 -0.305 0.803 RESID 197 (Q): -0.216 -0.149 -4.021 -0.290 0.270 -0.637 RESID 198 (V): 1.767 -0.158 -1.802 -0.270 0.488 0.021 RESID 199 (V): -9.528 0.017 -2.589 -1.699 0.788 -0.655 RESID 200 (G): 5.587 ----- -2.683 -0.671 ----- 0.669 RESID 201 (Q): -1.401 -0.211 -3.529 1.231 0.530 -0.199 RESID 202 (A): 0.749 -0.099 -0.989 0.924 0.129 0.006 RESID 203 (V): 0.206 -0.189 -2.744 0.473 -0.460 0.756 RESID 204 (A): 0.407 -0.173 -3.342 0.449 2.098 -0.389 RESID 205 (Q): -3.330 -0.038 -2.351 0.069 -0.296 -0.239 RESID 206 (Q): 1.184 -0.058 -1.818 0.602 0.331 -0.145 RESID 207 (I): 1.474 -0.119 -3.539 0.451 -0.052 0.778 RESID 208 (H): -2.296 0.383 -1.125 0.679 -0.718 -0.296 RESID 209 (A): 0.064 -0.018 -2.257 0.875 0.497 -0.122 RESID 210 (F): -0.482 -0.086 -0.988 -0.254 -0.390 0.642 RESID 211 (F): 0.289 -0.290 -3.262 2.187 0.465 0.424 RESID 212 (T): -4.110 0.115 -2.871 -2.168 1.026 0.373 RESID 213 (Q): 1.318 -0.213 -2.929 0.987 -1.538 0.200 RESID 214 (P): ----- -0.188 -3.334 0.751 -0.721 ----- DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 74 Average Difference: 1.323 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 86 Average Difference: 0.105 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 2.653 ppm Count: 81 Average Difference: 2.489 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 82 Average Difference: -0.315 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 76 Average Difference: -0.104 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 74 Average Difference: 0.050 +/- 0.399 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.742 -0.193 RESID 133 (H): C 172.275 172.275 173.918 -1.643 RESID 133 (H): CA 56.202 56.202 55.248 0.953 RESID 133 (H): CB 30.294 30.294 29.924 0.371 RESID 134 (M): N 120.816 120.816 123.924 -3.108 RESID 134 (M): HA 4.357 4.357 4.499 -0.142 RESID 134 (M): C 172.968 172.968 175.808 -2.840 RESID 134 (M): CA 55.497 55.497 54.968 0.529 RESID 134 (M): CB 32.805 32.805 33.628 -0.823 RESID 134 (M): H 8.098 8.098 8.609 -0.511 RESID 135 (L): N 123.498 123.498 126.193 -2.695 RESID 135 (L): HA 4.321 4.321 4.658 -0.337 RESID 135 (L): C 174.116 174.116 176.096 -1.980 RESID 135 (L): CA 55.163 55.163 54.075 1.088 RESID 135 (L): CB 42.265 42.265 43.253 -0.988 RESID 135 (L): H 8.193 8.193 8.377 -0.183 RESID 136 (V): N 122.469 122.469 124.257 -1.788 RESID 136 (V): HA 4.369 4.369 4.429 -0.060 RESID 136 (V): C 171.506 171.506 174.756 -3.250 RESID 136 (V): CA 59.696 59.696 59.430 0.266 RESID 136 (V): CB 32.731 32.731 31.459 1.272 RESID 136 (V): H 8.018 8.018 8.238 -0.220 RESID 137 (P): HA 4.358 4.358 4.381 -0.023 RESID 137 (P): C 174.241 174.241 176.446 -2.205 RESID 137 (P): CA 63.031 63.031 63.663 -0.632 RESID 137 (P): CB 31.916 31.916 31.971 -0.055 RESID 138 (R): N 121.990 121.990 125.240 -3.250 RESID 138 (R): HA 4.247 4.247 4.445 -0.198 RESID 138 (R): C 174.361 174.361 176.419 -2.058 RESID 138 (R): CA 56.496 56.496 55.629 0.867 RESID 138 (R): CB 30.731 30.731 29.297 1.435 RESID 138 (R): H 8.449 8.449 8.445 0.004 RESID 139 (G): N 110.513 110.513 111.749 -1.236 RESID 139 (G): C 171.411 171.411 174.156 -2.745 RESID 139 (G): CA 45.260 45.260 45.180 0.080 RESID 139 (G): H 8.485 8.485 8.503 -0.018 RESID 140 (S): N 115.549 115.549 116.763 -1.214 RESID 140 (S): C 171.654 171.654 174.153 -2.499 RESID 140 (S): CA 58.455 58.455 58.539 -0.084 RESID 140 (S): CB 64.052 64.052 63.836 0.216 RESID 140 (S): H 8.156 8.156 8.070 0.086 RESID 141 (S): N 123.689 123.689 119.831 3.858 RESID 141 (S): HA 4.311 4.311 4.651 -0.340 RESID 141 (S): C 172.089 172.089 174.843 -2.754 RESID 141 (S): CA 58.751 58.751 58.036 0.715 RESID 141 (S): CB 63.675 63.675 63.102 0.573 RESID 141 (S): H 8.276 8.276 8.641 -0.365 RESID 142 (K): N 122.762 122.762 124.077 -1.315 RESID 142 (K): HA 4.281 4.281 4.467 -0.186 RESID 142 (K): C 173.230 173.230 176.301 -3.071 RESID 142 (K): CA 56.080 56.080 56.509 -0.429 RESID 142 (K): CB 32.971 32.971 32.977 -0.006 RESID 142 (K): H 8.255 8.255 8.829 -0.574 RESID 143 (N): N 120.224 120.224 119.238 0.986 RESID 143 (N): HA 4.901 4.901 5.090 -0.189 RESID 143 (N): C 171.174 171.174 172.757 -1.583 RESID 143 (N): CA 51.156 51.156 52.025 -0.869 RESID 143 (N): CB 38.944 38.944 40.075 -1.131 RESID 143 (N): H 8.251 8.251 7.905 0.346 RESID 144 (P): HA 4.359 4.359 4.535 -0.176 RESID 144 (P): C 174.460 174.460 175.870 -1.410 RESID 144 (P): CA 63.616 63.616 62.843 0.773 RESID 144 (P): CB 31.988 31.988 31.102 0.886 RESID 145 (L): N 120.059 120.059 124.170 -4.111 RESID 145 (L): HA 4.232 4.232 4.485 -0.253 RESID 145 (L): C 174.882 174.882 176.692 -1.810 RESID 145 (L): CA 55.496 55.496 55.438 0.057 RESID 145 (L): CB 41.789 41.789 43.220 -1.431 RESID 145 (L): H 8.132 8.132 7.916 0.216 RESID 146 (L): N 121.075 121.075 121.626 -0.551 RESID 146 (L): HA 4.275 4.275 4.550 -0.275 RESID 146 (L): C 175.130 175.130 176.909 -1.779 RESID 146 (L): CA 55.386 55.386 54.573 0.813 RESID 146 (L): CB 42.294 42.294 41.392 0.902 RESID 146 (L): H 7.768 7.768 7.949 -0.181 RESID 147 (G): N 109.343 109.343 112.019 -2.676 RESID 147 (G): C 171.604 171.604 173.191 -1.587 RESID 147 (G): CA 45.416 45.416 44.991 0.425 RESID 147 (G): H 8.241 8.241 8.190 0.051 RESID 148 (K): N 120.898 120.898 121.135 -0.237 RESID 148 (K): CA 56.539 56.539 55.519 1.020 RESID 148 (K): CB 32.892 32.892 33.987 -1.095 RESID 148 (K): H 8.080 8.080 8.274 -0.194 RESID 149 (K): N 121.952 121.952 122.812 -0.860 RESID 149 (K): HA 4.226 4.226 4.344 -0.118 RESID 149 (K): C 174.134 174.134 176.896 -2.762 RESID 149 (K): CA 56.672 56.672 55.923 0.749 RESID 149 (K): CB 32.888 32.888 33.073 -0.185 RESID 149 (K): H 8.278 8.278 8.378 -0.100 RESID 150 (R): N 122.068 122.068 121.128 0.940 RESID 150 (R): HA 4.194 4.194 4.421 -0.227 RESID 150 (R): C 173.380 173.380 176.137 -2.757 RESID 150 (R): CA 56.557 56.557 55.725 0.832 RESID 150 (R): CB 30.691 30.691 30.944 -0.253 RESID 150 (R): H 8.267 8.267 8.329 -0.062 RESID 151 (A): N 124.570 124.570 125.533 -0.963 RESID 151 (A): HA 4.215 4.215 4.461 -0.246 RESID 151 (A): C 175.013 175.013 176.560 -1.547 RESID 151 (A): CA 52.718 52.718 51.654 1.064 RESID 151 (A): CB 19.103 19.103 19.065 0.038 RESID 151 (A): H 8.233 8.233 8.418 -0.185 RESID 152 (L): N 121.127 121.127 126.666 -5.539 RESID 152 (L): HA 4.271 4.271 4.703 -0.432 RESID 152 (L): C 174.537 174.537 175.928 -1.391 RESID 152 (L): CA 55.483 55.483 54.204 1.279 RESID 152 (L): CB 42.316 42.316 43.156 -0.840 RESID 152 (L): H 8.074 8.074 8.458 -0.384 RESID 153 (L): N 122.758 122.758 127.535 -4.777 RESID 153 (L): HA 4.259 4.259 4.675 -0.416 RESID 153 (L): C 174.440 174.440 175.992 -1.552 RESID 153 (L): CA 55.333 55.333 53.803 1.530 RESID 153 (L): CB 42.213 42.213 43.837 -1.624 RESID 153 (L): H 8.120 8.120 8.475 -0.355 RESID 154 (L): N 122.436 122.436 124.366 -1.930 RESID 154 (L): HA 4.335 4.335 4.526 -0.191 RESID 154 (L): C 174.442 174.442 176.342 -1.900 RESID 154 (L): CA 55.120 55.120 55.483 -0.362 RESID 154 (L): CB 42.321 42.321 41.698 0.623 RESID 154 (L): H 8.113 8.113 8.455 -0.342 RESID 155 (S): N 115.934 115.934 121.957 -6.023 RESID 155 (S): HA 4.394 4.394 4.588 -0.194 RESID 155 (S): C 171.305 171.305 173.883 -2.578 RESID 155 (S): CA 58.354 58.354 57.851 0.503 RESID 155 (S): CB 63.907 63.907 64.151 -0.244 RESID 155 (S): H 8.085 8.085 8.480 -0.395 RESID 156 (E): N 123.889 123.889 126.343 -2.454 RESID 156 (E): HA 4.524 4.524 4.536 -0.012 RESID 156 (E): C 172.238 172.238 175.063 -2.825 RESID 156 (E): CA 54.405 54.405 54.279 0.126 RESID 156 (E): CB 29.734 29.734 29.625 0.109 RESID 156 (E): H 8.300 8.300 8.573 -0.273 RESID 157 (P): HA 4.367 4.367 4.571 -0.204 RESID 157 (P): C 175.106 175.106 175.708 -0.602 RESID 157 (P): CA 63.568 63.568 62.515 1.053 RESID 157 (P): CB 32.072 32.072 30.567 1.505 RESID 158 (S): N 115.276 115.276 118.665 -3.389 RESID 158 (S): HA 4.341 4.341 4.471 -0.130 RESID 158 (S): C 173.174 173.174 174.112 -0.938 RESID 158 (S): CA 59.035 59.035 57.969 1.066 RESID 158 (S): CB 63.401 63.401 64.156 -0.755 RESID 158 (S): H 8.356 8.356 7.934 0.422 RESID 159 (L): N 126.925 126.925 128.622 -1.697 RESID 159 (L): HA 4.164 4.164 4.461 -0.297 RESID 159 (L): C 175.170 175.170 177.629 -2.459 RESID 159 (L): CA 57.937 57.937 56.223 1.714 RESID 159 (L): CB 41.640 41.640 42.671 -1.031 RESID 159 (L): H 8.412 8.412 8.733 -0.321 RESID 160 (L): N 118.775 118.775 117.335 1.440 RESID 160 (L): HA 3.833 3.833 3.953 -0.120 RESID 160 (L): C 175.413 175.413 178.022 -2.609 RESID 160 (L): CA 58.492 58.492 58.037 0.455 RESID 160 (L): CB 41.447 41.447 40.700 0.747 RESID 160 (L): H 7.981 7.981 8.346 -0.365 RESID 161 (R): N 117.104 117.104 116.242 0.862 RESID 161 (R): HA 3.909 3.909 4.143 -0.234 RESID 161 (R): C 175.815 175.815 176.703 -0.888 RESID 161 (R): CA 59.036 59.036 58.422 0.614 RESID 161 (R): CB 29.695 29.695 29.178 0.516 RESID 161 (R): H 7.712 7.712 8.228 -0.516 RESID 162 (T): N 115.756 115.756 115.357 0.399 RESID 162 (T): HA 3.820 3.820 4.305 -0.485 RESID 162 (T): C 173.611 173.611 176.849 -3.238 RESID 162 (T): CA 66.867 66.867 65.104 1.763 RESID 162 (T): CB 68.815 68.815 69.507 -0.692 RESID 162 (T): H 7.891 7.891 7.662 0.229 RESID 163 (V): N 118.971 118.971 122.812 -3.841 RESID 163 (V): HA 3.538 3.538 3.804 -0.266 RESID 163 (V): C 174.644 174.644 176.780 -2.136 RESID 163 (V): CA 65.928 65.928 65.606 0.322 RESID 163 (V): CB 31.644 31.644 31.355 0.289 RESID 163 (V): H 8.151 8.151 8.654 -0.503 RESID 164 (Q): N 116.280 116.280 114.615 1.665 RESID 164 (Q): HA 3.791 3.791 4.251 -0.460 RESID 164 (Q): C 174.600 174.600 176.030 -1.430 RESID 164 (Q): CA 58.194 58.194 56.823 1.371 RESID 164 (Q): CB 28.641 28.641 28.480 0.161 RESID 164 (Q): H 8.198 8.198 7.570 0.628 RESID 165 (Q): N 114.153 114.153 117.454 -3.301 RESID 165 (Q): HA 4.075 4.075 4.333 -0.258 RESID 165 (Q): C 173.327 173.327 175.499 -2.172 RESID 165 (Q): CA 55.807 55.807 54.671 1.136 RESID 165 (Q): CB 29.171 29.171 29.550 -0.379 RESID 165 (Q): H 7.181 7.181 7.645 -0.464 RESID 166 (I): N 125.188 125.188 123.704 1.484 RESID 166 (I): HA 3.475 3.475 3.753 -0.278 RESID 166 (I): C 171.731 171.731 174.585 -2.854 RESID 166 (I): CA 60.504 60.504 58.532 1.972 RESID 166 (I): CB 37.676 37.676 37.462 0.214 RESID 166 (I): H 7.295 7.295 7.220 0.075 RESID 167 (P): HA 4.065 4.065 4.370 -0.305 RESID 167 (P): C 172.846 172.846 177.190 -4.344 RESID 167 (P): CA 64.504 64.504 63.635 0.869 RESID 167 (P): CB 31.753 31.753 31.945 -0.192 RESID 168 (G): N 108.505 108.505 111.441 -2.936 RESID 168 (G): C 171.852 171.852 175.384 -3.532 RESID 168 (G): CA 45.089 45.089 44.997 0.092 RESID 168 (G): H 8.167 8.167 8.116 0.051 RESID 169 (V): N 120.690 120.690 123.280 -2.590 RESID 169 (V): HA 3.813 3.813 3.668 0.145 RESID 169 (V): C 173.601 173.601 175.556 -1.955 RESID 169 (V): CA 64.821 64.821 65.694 -0.873 RESID 169 (V): CB 30.891 30.891 32.328 -1.437 RESID 169 (V): H 7.752 7.752 7.552 0.200 RESID 170 (G): N 106.148 106.148 105.108 1.040 RESID 170 (G): C 171.139 171.139 174.678 -3.539 RESID 170 (G): CA 45.086 45.086 44.751 0.335 RESID 170 (G): H 7.621 7.621 7.882 -0.261 RESID 171 (K): N 116.745 116.745 119.555 -2.810 RESID 171 (K): HA 3.919 3.919 4.109 -0.190 RESID 171 (K): C 175.899 175.899 176.295 -0.396 RESID 171 (K): CA 59.123 59.123 57.818 1.305 RESID 171 (K): CB 33.035 33.035 32.426 0.609 RESID 171 (K): H 8.447 8.447 8.261 0.186 RESID 172 (V): N 118.206 118.206 117.902 0.304 RESID 172 (V): HA 3.846 3.846 4.043 -0.197 RESID 172 (V): C 175.282 175.282 176.308 -1.026 RESID 172 (V): CA 65.146 65.146 63.713 1.433 RESID 172 (V): CB 31.895 31.895 32.007 -0.112 RESID 172 (V): H 8.332 8.332 7.602 0.730 RESID 173 (K): N 115.136 115.136 119.378 -4.242 RESID 173 (K): HA 4.263 4.263 4.393 -0.130 RESID 173 (K): C 174.708 174.708 177.466 -2.758 RESID 173 (K): CA 57.231 57.231 55.973 1.258 RESID 173 (K): CB 33.157 33.157 32.797 0.360 RESID 173 (K): H 7.577 7.577 7.363 0.214 RESID 174 (A): N 120.521 120.521 123.577 -3.056 RESID 174 (A): HA 3.891 3.891 4.265 -0.374 RESID 174 (A): C 172.263 172.263 176.757 -4.494 RESID 174 (A): CA 57.246 57.246 56.194 1.052 RESID 174 (A): CB 16.818 16.818 16.609 0.209 RESID 174 (A): H 7.343 7.343 8.372 -1.029 RESID 175 (P): HA 4.139 4.139 4.198 -0.059 RESID 175 (P): C 176.337 176.337 178.046 -1.709 RESID 175 (P): CA 65.832 65.832 65.950 -0.118 RESID 175 (P): CB 31.012 31.012 31.100 -0.088 RESID 176 (L): N 116.309 116.309 117.506 -1.197 RESID 176 (L): HA 4.033 4.033 4.165 -0.132 RESID 176 (L): C 177.160 177.160 179.051 -1.891 RESID 176 (L): CA 57.268 57.268 57.291 -0.023 RESID 176 (L): CB 41.489 41.489 41.794 -0.305 RESID 176 (L): H 6.713 6.713 7.727 -1.014 RESID 177 (L): N 118.755 118.755 120.494 -1.739 RESID 177 (L): HA 4.062 4.062 4.183 -0.121 RESID 177 (L): C 175.631 175.631 178.960 -3.329 RESID 177 (L): CA 57.865 57.865 58.200 -0.335 RESID 177 (L): CB 42.542 42.542 41.652 0.890 RESID 177 (L): H 7.660 7.660 8.230 -0.570 RESID 178 (L): N 117.692 117.692 116.095 1.597 RESID 178 (L): HA 4.134 4.134 4.571 -0.437 RESID 178 (L): C 175.473 175.473 178.086 -2.613 RESID 178 (L): CA 56.561 56.561 55.895 0.666 RESID 178 (L): CB 41.530 41.530 40.436 1.094 RESID 178 (L): H 7.764 7.764 8.532 -0.768 RESID 179 (Q): N 116.247 116.247 115.916 0.331 RESID 179 (Q): HA 3.927 3.927 4.233 -0.306 RESID 179 (Q): C 174.539 174.539 176.990 -2.451 RESID 179 (Q): CA 58.155 58.155 57.144 1.011 RESID 179 (Q): CB 28.664 28.664 28.879 -0.215 RESID 179 (Q): H 7.400 7.400 7.570 -0.170 RESID 180 (K): N 116.455 116.455 117.842 -1.387 RESID 180 (K): HA 3.929 3.929 4.276 -0.347 RESID 180 (K): C 172.875 172.875 176.571 -3.696 RESID 180 (K): CA 56.402 56.402 56.181 0.222 RESID 180 (K): CB 33.473 33.473 34.282 -0.809 RESID 180 (K): H 6.811 6.811 7.682 -0.871 RESID 181 (F): N 117.211 117.211 120.598 -3.387 RESID 181 (F): HA 4.876 4.876 4.868 0.008 RESID 181 (F): C 169.426 169.426 174.997 -5.571 RESID 181 (F): CA 53.706 53.706 55.799 -2.093 RESID 181 (F): CB 39.639 39.639 38.232 1.407 RESID 181 (F): H 8.188 8.188 8.391 -0.203 RESID 182 (P): HA 4.725 4.725 4.347 0.378 RESID 182 (P): C 173.784 173.784 176.508 -2.724 RESID 182 (P): CA 64.786 64.786 64.525 0.261 RESID 182 (P): CB 31.535 31.535 32.019 -0.484 RESID 183 (S): N 111.938 111.938 110.468 1.470 RESID 183 (S): HA 4.713 4.713 4.733 -0.020 RESID 183 (S): C 171.493 171.493 174.159 -2.666 RESID 183 (S): CA 56.596 56.596 57.098 -0.502 RESID 183 (S): CB 66.911 66.911 65.757 1.154 RESID 183 (S): H 7.600 7.600 7.599 0.001 RESID 184 (I): N 122.582 122.582 120.955 1.627 RESID 184 (I): HA 3.721 3.721 3.811 -0.090 RESID 184 (I): C 175.198 175.198 176.854 -1.656 RESID 184 (I): CA 63.370 63.370 64.333 -0.963 RESID 184 (I): CB 37.080 37.080 37.050 0.031 RESID 184 (I): H 9.208 9.208 8.728 0.480 RESID 185 (Q): N 121.937 121.937 120.513 1.424 RESID 185 (Q): HA 3.828 3.828 3.955 -0.127 RESID 185 (Q): C 175.550 175.550 178.270 -2.720 RESID 185 (Q): CA 59.681 59.681 59.215 0.466 RESID 185 (Q): CB 27.655 27.655 27.781 -0.126 RESID 185 (Q): H 8.658 8.658 8.461 0.197 RESID 186 (Q): N 116.878 116.878 118.828 -1.950 RESID 186 (Q): HA 4.022 4.022 4.128 -0.106 RESID 186 (Q): C 176.013 176.013 178.260 -2.247 RESID 186 (Q): CA 58.967 58.967 57.465 1.502 RESID 186 (Q): CB 29.740 29.740 28.740 1.000 RESID 186 (Q): H 7.695 7.695 7.773 -0.078 RESID 187 (L): N 120.828 120.828 121.575 -0.747 RESID 187 (L): HA 3.496 3.496 3.307 0.189 RESID 187 (L): C 174.815 174.815 179.063 -4.248 RESID 187 (L): CA 57.975 57.975 57.985 -0.010 RESID 187 (L): CB 41.924 41.924 41.611 0.313 RESID 187 (L): H 8.034 8.034 7.884 0.150 RESID 188 (S): N 111.340 111.340 113.253 -1.913 RESID 188 (S): HA 3.205 3.205 4.128 -0.923 RESID 188 (S): C 171.627 171.627 175.796 -4.169 RESID 188 (S): CA 60.624 60.624 61.140 -0.516 RESID 188 (S): CB 62.962 62.962 63.030 -0.068 RESID 188 (S): H 8.082 8.082 7.838 0.244 RESID 189 (N): N 116.522 116.522 117.646 -1.124 RESID 189 (N): HA 4.702 4.702 4.669 0.033 RESID 189 (N): C 171.873 171.873 174.663 -2.790 RESID 189 (N): CA 52.786 52.786 53.012 -0.226 RESID 189 (N): CB 40.082 40.082 39.061 1.021 RESID 189 (N): H 6.988 6.988 7.334 -0.346 RESID 190 (A): N 124.523 124.523 122.838 1.685 RESID 190 (A): HA 4.172 4.172 4.558 -0.386 RESID 190 (A): C 174.825 174.825 177.489 -2.664 RESID 190 (A): CA 52.558 52.558 52.344 0.214 RESID 190 (A): CB 19.092 19.092 20.307 -1.215 RESID 190 (A): H 6.904 6.904 7.146 -0.242 RESID 191 (S): N 118.882 118.882 115.305 3.577 RESID 191 (S): HA 4.417 4.417 4.398 0.019 RESID 191 (S): C 172.472 172.472 176.020 -3.548 RESID 191 (S): CA 57.063 57.063 58.115 -1.052 RESID 191 (S): CB 65.194 65.194 63.694 1.500 RESID 191 (S): H 8.837 8.837 8.825 0.012 RESID 192 (I): N 121.469 121.469 123.995 -2.526 RESID 192 (I): HA 3.554 3.554 3.834 -0.280 RESID 192 (I): C 175.254 175.254 178.273 -3.019 RESID 192 (I): CA 64.530 64.530 64.487 0.043 RESID 192 (I): CB 36.929 36.929 36.813 0.116 RESID 192 (I): H 8.719 8.719 8.604 0.115 RESID 193 (G): N 106.731 106.731 107.030 -0.299 RESID 193 (G): C 174.145 174.145 176.625 -2.480 RESID 193 (G): CA 46.862 46.862 47.150 -0.288 RESID 193 (G): H 8.480 8.480 8.718 -0.238 RESID 194 (E): N 121.047 121.047 122.210 -1.163 RESID 194 (E): HA 4.132 4.132 4.303 -0.171 RESID 194 (E): C 177.310 177.310 179.256 -1.946 RESID 194 (E): CA 59.150 59.150 58.519 0.631 RESID 194 (E): CB 30.467 30.467 29.469 0.998 RESID 194 (E): H 7.699 7.699 7.890 -0.191 RESID 195 (L): N 119.422 119.422 119.443 -0.021 RESID 195 (L): HA 4.002 4.002 4.246 -0.244 RESID 195 (L): C 177.328 177.328 178.948 -1.620 RESID 195 (L): CA 57.922 57.922 57.536 0.386 RESID 195 (L): CB 43.573 43.573 41.846 1.727 RESID 195 (L): H 8.097 8.097 8.250 -0.153 RESID 196 (E): N 121.048 121.048 120.458 0.590 RESID 196 (E): HA 3.690 3.690 4.306 -0.616 RESID 196 (E): C 175.754 175.754 178.817 -3.063 RESID 196 (E): CA 58.911 58.911 59.042 -0.131 RESID 196 (E): CB 29.121 29.121 29.778 -0.657 RESID 196 (E): H 9.227 9.227 8.263 0.964 RESID 197 (Q): N 116.225 116.225 118.362 -2.137 RESID 197 (Q): HA 4.045 4.045 4.167 -0.122 RESID 197 (Q): C 173.330 173.330 177.500 -4.170 RESID 197 (Q): CA 58.040 58.040 58.434 -0.394 RESID 197 (Q): CB 28.990 28.990 28.617 0.373 RESID 197 (Q): H 7.195 7.195 8.246 -1.051 RESID 198 (V): N 114.843 114.843 112.298 2.545 RESID 198 (V): HA 4.177 4.177 4.269 -0.092 RESID 198 (V): C 174.247 174.247 175.934 -1.687 RESID 198 (V): CA 63.886 63.886 63.658 0.228 RESID 198 (V): CB 33.828 33.828 33.078 0.750 RESID 198 (V): H 7.595 7.595 7.685 -0.090 RESID 199 (V): N 106.257 106.257 118.693 -12.436 RESID 199 (V): HA 4.682 4.682 4.562 0.120 RESID 199 (V): C 173.590 173.590 176.124 -2.534 RESID 199 (V): CA 60.622 60.622 62.903 -2.281 RESID 199 (V): CB 34.026 34.026 33.853 0.173 RESID 199 (V): H 7.741 7.741 7.880 -0.139 RESID 200 (G): N 111.054 111.054 106.121 4.933 RESID 200 (G): C 170.792 170.792 173.292 -2.500 RESID 200 (G): CA 44.883 44.883 45.743 -0.860 RESID 200 (G): H 8.120 8.120 7.423 0.697 RESID 201 (Q): N 119.321 119.321 120.650 -1.329 RESID 201 (Q): HA 3.742 3.742 3.964 -0.222 RESID 201 (Q): C 174.447 174.447 177.729 -3.282 RESID 201 (Q): CA 60.615 60.615 58.677 1.938 RESID 201 (Q): CB 29.192 29.192 28.608 0.584 RESID 201 (Q): H 8.661 8.661 8.884 -0.223 RESID 202 (A): N 121.961 121.961 122.100 -0.139 RESID 202 (A): HA 4.086 4.086 4.180 -0.094 RESID 202 (A): C 178.658 178.658 179.617 -0.959 RESID 202 (A): CA 55.675 55.675 54.579 1.096 RESID 202 (A): CB 18.003 18.003 17.679 0.324 RESID 202 (A): H 8.447 8.447 8.584 -0.137 RESID 203 (V): N 118.956 118.956 118.973 -0.017 RESID 203 (V): HA 3.761 3.761 3.640 0.121 RESID 203 (V): C 175.289 175.289 177.663 -2.374 RESID 203 (V): CA 65.398 65.398 65.385 0.013 RESID 203 (V): CB 31.051 31.051 31.558 -0.507 RESID 203 (V): H 8.540 8.540 7.724 0.816 RESID 204 (A): N 122.844 122.844 122.726 0.118 RESID 204 (A): HA 3.738 3.738 3.875 -0.137 RESID 204 (A): C 176.373 176.373 179.698 -3.325 RESID 204 (A): CA 56.002 56.002 55.743 0.259 RESID 204 (A): CB 20.101 20.101 18.093 2.008 RESID 204 (A): H 8.025 8.025 8.408 -0.383 RESID 205 (Q): N 114.385 114.385 117.412 -3.027 RESID 205 (Q): HA 3.907 3.907 3.955 -0.048 RESID 205 (Q): C 176.477 176.477 178.706 -2.229 RESID 205 (Q): CA 59.128 59.128 59.050 0.078 RESID 205 (Q): CB 28.032 28.032 28.394 -0.362 RESID 205 (Q): H 7.824 7.824 8.217 -0.393 RESID 206 (Q): N 119.529 119.529 117.971 1.558 RESID 206 (Q): HA 4.093 4.093 4.143 -0.050 RESID 206 (Q): C 176.612 176.612 178.491 -1.879 RESID 206 (Q): CA 59.089 59.089 58.493 0.596 RESID 206 (Q): CB 28.639 28.639 28.354 0.285 RESID 206 (Q): H 7.467 7.467 7.461 0.006 RESID 207 (I): N 121.512 121.512 120.511 1.001 RESID 207 (I): HA 3.576 3.576 3.623 -0.047 RESID 207 (I): C 174.200 174.200 177.613 -3.413 RESID 207 (I): CA 65.601 65.601 65.580 0.021 RESID 207 (I): CB 38.245 38.245 38.231 0.014 RESID 207 (I): H 8.548 8.548 8.248 0.300 RESID 208 (H): N 117.504 117.504 119.218 -1.714 RESID 208 (H): HA 4.389 4.389 4.051 0.338 RESID 208 (H): C 175.924 175.924 176.580 -0.656 RESID 208 (H): CA 60.063 60.063 59.081 0.982 RESID 208 (H): CB 29.758 29.758 30.529 -0.771 RESID 208 (H): H 8.305 8.305 8.486 -0.181 RESID 209 (A): N 120.769 120.769 120.605 0.164 RESID 209 (A): HA 3.990 3.990 4.044 -0.054 RESID 209 (A): C 176.760 176.760 178.453 -1.693 RESID 209 (A): CA 54.878 54.878 53.766 1.112 RESID 209 (A): CB 18.149 18.149 17.804 0.345 RESID 209 (A): H 8.244 8.244 8.552 -0.308 RESID 210 (F): N 119.492 119.492 120.824 -1.332 RESID 210 (F): HA 4.009 4.009 4.082 -0.073 RESID 210 (F): C 174.749 174.749 176.191 -1.442 RESID 210 (F): CA 61.281 61.281 61.457 -0.176 RESID 210 (F): CB 39.234 39.234 39.411 -0.177 RESID 210 (F): H 7.903 7.903 7.359 0.544 RESID 211 (F): N 113.158 113.158 111.973 1.185 RESID 211 (F): HA 4.376 4.376 4.623 -0.247 RESID 211 (F): C 173.560 173.560 176.211 -2.651 RESID 211 (F): CA 60.418 60.418 58.018 2.400 RESID 211 (F): CB 39.638 39.638 38.475 1.163 RESID 211 (F): H 7.491 7.491 6.924 0.567 RESID 212 (T): N 111.345 111.345 114.526 -3.181 RESID 212 (T): HA 4.322 4.322 4.169 0.153 RESID 212 (T): C 171.555 171.555 175.192 -3.637 RESID 212 (T): CA 62.668 62.668 64.419 -1.751 RESID 212 (T): CB 69.933 69.933 69.193 0.740 RESID 212 (T): H 7.543 7.543 7.105 0.438 RESID 213 (Q): N 123.165 123.165 122.216 0.949 RESID 213 (Q): HA 4.547 4.547 4.615 -0.068 RESID 213 (Q): C 170.915 170.915 173.779 -2.864 RESID 213 (Q): CA 53.866 53.866 53.153 0.714 RESID 213 (Q): CB 28.679 28.679 29.585 -0.906 RESID 213 (Q): H 7.684 7.684 7.723 -0.039 RESID 214 (P): HA 4.330 4.330 4.271 0.059 RESID 214 (P): C 173.308 173.308 176.137 -2.829 RESID 214 (P): CA 63.434 63.434 63.882 -0.448 RESID 214 (P): CB 31.934 31.934 32.038 -0.104 N HA C CA CB H RESID 134 (M): -3.108 -0.142 -2.840 0.529 -0.823 -0.511 RESID 135 (L): -2.695 -0.337 -1.980 1.088 -0.988 -0.183 RESID 136 (V): -1.788 -0.060 -3.250 0.266 1.272 -0.220 RESID 137 (P): ----- -0.023 -2.205 -0.632 -0.055 ----- RESID 138 (R): -3.250 -0.198 -2.058 0.867 1.435 0.004 RESID 139 (G): -1.236 ----- -2.745 0.080 ----- -0.018 RESID 140 (S): -1.214 ----- -2.499 -0.084 0.216 0.086 RESID 141 (S): 3.858 -0.340 -2.754 0.715 0.573 -0.365 RESID 142 (K): -1.315 -0.186 -3.071 -0.429 -0.006 -0.574 RESID 143 (N): 0.986 -0.189 -1.583 -0.869 -1.131 0.346 RESID 144 (P): ----- -0.176 -1.410 0.773 0.886 ----- RESID 145 (L): -4.111 -0.253 -1.810 0.057 -1.431 0.216 RESID 146 (L): -0.551 -0.275 -1.779 0.813 0.902 -0.181 RESID 147 (G): -2.676 ----- -1.587 0.425 ----- 0.051 RESID 148 (K): -0.237 ----- ----- 1.020 -1.095 -0.194 RESID 149 (K): -0.860 -0.118 -2.762 0.749 -0.185 -0.100 RESID 150 (R): 0.940 -0.227 -2.757 0.832 -0.253 -0.062 RESID 151 (A): -0.963 -0.246 -1.547 1.064 0.038 -0.185 RESID 152 (L): -5.539 -0.432 -1.391 1.279 -0.840 -0.384 RESID 153 (L): -4.777 -0.416 -1.552 1.530 -1.624 -0.355 RESID 154 (L): -1.930 -0.191 -1.900 -0.362 0.623 -0.342 RESID 155 (S): -6.023 -0.194 -2.578 0.503 -0.244 -0.395 RESID 156 (E): -2.454 -0.012 -2.825 0.126 0.109 -0.273 RESID 157 (P): ----- -0.204 -0.602 1.053 1.505 ----- RESID 158 (S): -3.389 -0.130 -0.938 1.066 -0.755 0.422 RESID 159 (L): -1.697 -0.297 -2.459 1.714 -1.031 -0.321 RESID 160 (L): 1.440 -0.120 -2.609 0.455 0.747 -0.365 RESID 161 (R): 0.862 -0.234 -0.888 0.614 0.516 -0.516 RESID 162 (T): 0.399 -0.485 -3.238 1.763 -0.692 0.229 RESID 163 (V): -3.841 -0.266 -2.136 0.322 0.289 -0.503 RESID 164 (Q): 1.665 -0.460 -1.430 1.371 0.161 0.628 RESID 165 (Q): -3.301 -0.258 -2.172 1.136 -0.379 -0.464 RESID 166 (I): 1.484 -0.278 -2.854 1.972 0.214 0.075 RESID 167 (P): ----- -0.305 -4.344 0.869 -0.192 ----- RESID 168 (G): -2.936 ----- -3.532 0.092 ----- 0.051 RESID 169 (V): -2.590 0.145 -1.955 -0.873 -1.437 0.200 RESID 170 (G): 1.040 ----- -3.539 0.335 ----- -0.261 RESID 171 (K): -2.810 -0.190 -0.396 1.305 0.609 0.186 RESID 172 (V): 0.304 -0.197 -1.026 1.433 -0.112 0.730 RESID 173 (K): -4.242 -0.130 -2.758 1.258 0.360 0.214 RESID 174 (A): -3.056 -0.374 -4.494 1.052 0.209 -1.029 RESID 175 (P): ----- -0.059 -1.709 -0.118 -0.088 ----- RESID 176 (L): -1.197 -0.132 -1.891 -0.023 -0.305 -1.014 RESID 177 (L): -1.739 -0.121 -3.329 -0.335 0.890 -0.570 RESID 178 (L): 1.597 -0.437 -2.613 0.666 1.094 -0.768 RESID 179 (Q): 0.331 -0.306 -2.451 1.011 -0.215 -0.170 RESID 180 (K): -1.387 -0.347 -3.696 0.222 -0.809 -0.871 RESID 181 (F): -3.387 0.008 -5.571 -2.093 1.407 -0.203 RESID 182 (P): ----- 0.378 -2.724 0.261 -0.484 ----- RESID 183 (S): 1.470 -0.020 -2.666 -0.502 1.154 0.001 RESID 184 (I): 1.627 -0.090 -1.656 -0.963 0.031 0.480 RESID 185 (Q): 1.424 -0.127 -2.720 0.466 -0.126 0.197 RESID 186 (Q): -1.950 -0.106 -2.247 1.502 1.000 -0.078 RESID 187 (L): -0.747 0.189 -4.248 -0.010 0.313 0.150 RESID 188 (S): -1.913 -0.923 -4.169 -0.516 -0.068 0.244 RESID 189 (N): -1.124 0.033 -2.790 -0.226 1.021 -0.346 RESID 190 (A): 1.685 -0.386 -2.664 0.214 -1.215 -0.242 RESID 191 (S): 3.577 0.019 -3.548 -1.052 1.500 0.012 RESID 192 (I): -2.526 -0.280 -3.019 0.043 0.116 0.115 RESID 193 (G): -0.299 ----- -2.480 -0.288 ----- -0.238 RESID 194 (E): -1.163 -0.171 -1.946 0.631 0.998 -0.191 RESID 195 (L): -0.021 -0.244 -1.620 0.386 1.727 -0.153 RESID 196 (E): 0.590 -0.616 -3.063 -0.131 -0.657 0.964 RESID 197 (Q): -2.137 -0.122 -4.170 -0.394 0.373 -1.051 RESID 198 (V): 2.545 -0.092 -1.687 0.228 0.750 -0.090 RESID 199 (V): -12.436 0.120 -2.534 -2.281 0.173 -0.139 RESID 200 (G): 4.933 ----- -2.500 -0.860 ----- 0.697 RESID 201 (Q): -1.329 -0.222 -3.282 1.938 0.584 -0.223 RESID 202 (A): -0.139 -0.094 -0.959 1.096 0.324 -0.137 RESID 203 (V): -0.017 0.121 -2.374 0.013 -0.507 0.816 RESID 204 (A): 0.118 -0.137 -3.325 0.259 2.008 -0.383 RESID 205 (Q): -3.027 -0.048 -2.229 0.078 -0.362 -0.393 RESID 206 (Q): 1.558 -0.050 -1.879 0.596 0.285 0.006 RESID 207 (I): 1.001 -0.047 -3.413 0.021 0.014 0.300 RESID 208 (H): -1.714 0.338 -0.656 0.982 -0.771 -0.181 RESID 209 (A): 0.164 -0.054 -1.693 1.112 0.345 -0.308 RESID 210 (F): -1.332 -0.073 -1.442 -0.176 -0.177 0.544 RESID 211 (F): 1.185 -0.247 -2.651 2.400 1.163 0.567 RESID 212 (T): -3.181 0.153 -3.637 -1.751 0.740 0.438 RESID 213 (Q): 0.949 -0.068 -2.864 0.714 -0.906 -0.039 RESID 214 (P): ----- 0.059 -2.829 -0.448 -0.104 ----- DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 74 Average Difference: 1.049 +/- 2.559 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 86 Average Difference: 0.141 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 2.635 ppm Count: 81 Average Difference: 2.455 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 82 Average Difference: -0.377 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 76 Average Difference: -0.118 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 74 Average Difference: 0.089 +/- 0.415 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.764 -0.215 RESID 133 (H): C 172.275 172.275 173.853 -1.578 RESID 133 (H): CA 56.202 56.202 54.610 1.592 RESID 133 (H): CB 30.294 30.294 29.998 0.296 RESID 134 (M): N 120.816 120.816 121.361 -0.545 RESID 134 (M): HA 4.357 4.357 4.510 -0.153 RESID 134 (M): C 172.968 172.968 174.681 -1.713 RESID 134 (M): CA 55.497 55.497 54.458 1.039 RESID 134 (M): CB 32.805 32.805 33.540 -0.735 RESID 134 (M): H 8.098 8.098 7.140 0.958 RESID 135 (L): N 123.498 123.498 125.405 -1.907 RESID 135 (L): HA 4.321 4.321 4.715 -0.394 RESID 135 (L): C 174.116 174.116 175.520 -1.404 RESID 135 (L): CA 55.163 55.163 54.485 0.678 RESID 135 (L): CB 42.265 42.265 43.981 -1.716 RESID 135 (L): H 8.193 8.193 8.365 -0.172 RESID 136 (V): N 122.469 122.469 124.330 -1.861 RESID 136 (V): HA 4.369 4.369 4.558 -0.189 RESID 136 (V): C 171.506 171.506 174.086 -2.580 RESID 136 (V): CA 59.696 59.696 58.670 1.026 RESID 136 (V): CB 32.731 32.731 32.654 0.077 RESID 136 (V): H 8.018 8.018 8.137 -0.119 RESID 137 (P): HA 4.358 4.358 4.479 -0.121 RESID 137 (P): C 174.241 174.241 176.328 -2.087 RESID 137 (P): CA 63.031 63.031 62.855 0.176 RESID 137 (P): CB 31.916 31.916 32.024 -0.108 RESID 138 (R): N 121.990 121.990 124.348 -2.358 RESID 138 (R): HA 4.247 4.247 4.581 -0.334 RESID 138 (R): C 174.361 174.361 176.202 -1.841 RESID 138 (R): CA 56.496 56.496 55.456 1.040 RESID 138 (R): CB 30.731 30.731 29.838 0.893 RESID 138 (R): H 8.449 8.449 8.523 -0.074 RESID 139 (G): N 110.513 110.513 110.610 -0.097 RESID 139 (G): C 171.411 171.411 174.087 -2.676 RESID 139 (G): CA 45.260 45.260 45.187 0.073 RESID 139 (G): H 8.485 8.485 8.540 -0.055 RESID 140 (S): N 115.549 115.549 118.435 -2.886 RESID 140 (S): C 171.654 171.654 174.181 -2.527 RESID 140 (S): CA 58.455 58.455 58.860 -0.405 RESID 140 (S): CB 64.052 64.052 63.373 0.679 RESID 140 (S): H 8.156 8.156 7.997 0.159 RESID 141 (S): N 123.689 123.689 121.513 2.176 RESID 141 (S): HA 4.311 4.311 4.622 -0.311 RESID 141 (S): C 172.089 172.089 174.669 -2.580 RESID 141 (S): CA 58.751 58.751 58.338 0.413 RESID 141 (S): CB 63.675 63.675 63.383 0.292 RESID 141 (S): H 8.276 8.276 8.535 -0.259 RESID 142 (K): N 122.762 122.762 123.927 -1.165 RESID 142 (K): HA 4.281 4.281 4.409 -0.128 RESID 142 (K): C 173.230 173.230 175.727 -2.497 RESID 142 (K): CA 56.080 56.080 56.486 -0.406 RESID 142 (K): CB 32.971 32.971 33.157 -0.186 RESID 142 (K): H 8.255 8.255 8.957 -0.702 RESID 143 (N): N 120.224 120.224 119.409 0.815 RESID 143 (N): HA 4.901 4.901 5.117 -0.216 RESID 143 (N): C 171.174 171.174 172.959 -1.785 RESID 143 (N): CA 51.156 51.156 51.924 -0.768 RESID 143 (N): CB 38.944 38.944 39.036 -0.092 RESID 143 (N): H 8.251 8.251 8.191 0.060 RESID 144 (P): HA 4.359 4.359 4.751 -0.392 RESID 144 (P): C 174.460 174.460 176.525 -2.065 RESID 144 (P): CA 63.616 63.616 62.112 1.504 RESID 144 (P): CB 31.988 31.988 33.166 -1.178 RESID 145 (L): N 120.059 120.059 119.150 0.909 RESID 145 (L): HA 4.232 4.232 4.508 -0.276 RESID 145 (L): C 174.882 174.882 176.990 -2.108 RESID 145 (L): CA 55.496 55.496 55.889 -0.393 RESID 145 (L): CB 41.789 41.789 42.397 -0.608 RESID 145 (L): H 8.132 8.132 8.366 -0.234 RESID 146 (L): N 121.075 121.075 116.435 4.640 RESID 146 (L): HA 4.275 4.275 5.249 -0.974 RESID 146 (L): C 175.130 175.130 175.559 -0.429 RESID 146 (L): CA 55.386 55.386 54.120 1.266 RESID 146 (L): CB 42.294 42.294 44.582 -2.288 RESID 146 (L): H 7.768 7.768 8.132 -0.364 RESID 147 (G): N 109.343 109.343 107.638 1.705 RESID 147 (G): C 171.604 171.604 172.451 -0.847 RESID 147 (G): CA 45.416 45.416 44.813 0.603 RESID 147 (G): H 8.241 8.241 8.220 0.021 RESID 148 (K): N 120.898 120.898 120.458 0.440 RESID 148 (K): CA 56.539 56.539 55.954 0.585 RESID 148 (K): CB 32.892 32.892 32.669 0.223 RESID 148 (K): H 8.080 8.080 8.206 -0.126 RESID 149 (K): N 121.952 121.952 124.545 -2.593 RESID 149 (K): HA 4.226 4.226 4.361 -0.135 RESID 149 (K): C 174.134 174.134 176.660 -2.526 RESID 149 (K): CA 56.672 56.672 55.784 0.888 RESID 149 (K): CB 32.888 32.888 33.636 -0.749 RESID 149 (K): H 8.278 8.278 8.404 -0.126 RESID 150 (R): N 122.068 122.068 123.045 -0.977 RESID 150 (R): HA 4.194 4.194 4.424 -0.230 RESID 150 (R): C 173.380 173.380 175.938 -2.558 RESID 150 (R): CA 56.557 56.557 55.680 0.877 RESID 150 (R): CB 30.691 30.691 29.988 0.703 RESID 150 (R): H 8.267 8.267 8.554 -0.287 RESID 151 (A): N 124.570 124.570 129.443 -4.873 RESID 151 (A): HA 4.215 4.215 4.530 -0.315 RESID 151 (A): C 175.013 175.013 176.088 -1.075 RESID 151 (A): CA 52.718 52.718 52.246 0.472 RESID 151 (A): CB 19.103 19.103 20.458 -1.355 RESID 151 (A): H 8.233 8.233 8.465 -0.232 RESID 152 (L): N 121.127 121.127 125.330 -4.203 RESID 152 (L): HA 4.271 4.271 4.616 -0.345 RESID 152 (L): C 174.537 174.537 175.644 -1.107 RESID 152 (L): CA 55.483 55.483 54.819 0.664 RESID 152 (L): CB 42.316 42.316 42.752 -0.435 RESID 152 (L): H 8.074 8.074 8.266 -0.192 RESID 153 (L): N 122.758 122.758 125.305 -2.547 RESID 153 (L): HA 4.259 4.259 4.687 -0.428 RESID 153 (L): C 174.440 174.440 176.905 -2.465 RESID 153 (L): CA 55.333 55.333 53.691 1.642 RESID 153 (L): CB 42.213 42.213 42.970 -0.757 RESID 153 (L): H 8.120 8.120 8.473 -0.353 RESID 154 (L): N 122.436 122.436 126.249 -3.813 RESID 154 (L): HA 4.335 4.335 4.408 -0.073 RESID 154 (L): C 174.442 174.442 176.348 -1.906 RESID 154 (L): CA 55.120 55.120 54.264 0.855 RESID 154 (L): CB 42.321 42.321 41.234 1.087 RESID 154 (L): H 8.113 8.113 8.540 -0.427 RESID 155 (S): N 115.934 115.934 120.296 -4.362 RESID 155 (S): HA 4.394 4.394 4.604 -0.210 RESID 155 (S): C 171.305 171.305 174.556 -3.251 RESID 155 (S): CA 58.354 58.354 58.225 0.129 RESID 155 (S): CB 63.907 63.907 63.437 0.470 RESID 155 (S): H 8.085 8.085 8.168 -0.083 RESID 156 (E): N 123.889 123.889 126.808 -2.919 RESID 156 (E): HA 4.524 4.524 4.592 -0.068 RESID 156 (E): C 172.238 172.238 174.695 -2.457 RESID 156 (E): CA 54.405 54.405 53.832 0.573 RESID 156 (E): CB 29.734 29.734 29.606 0.128 RESID 156 (E): H 8.300 8.300 8.351 -0.051 RESID 157 (P): HA 4.367 4.367 4.417 -0.050 RESID 157 (P): C 175.106 175.106 175.878 -0.772 RESID 157 (P): CA 63.568 63.568 63.551 0.017 RESID 157 (P): CB 32.072 32.072 31.453 0.619 RESID 158 (S): N 115.276 115.276 121.389 -6.113 RESID 158 (S): HA 4.341 4.341 4.644 -0.303 RESID 158 (S): C 173.174 173.174 175.071 -1.897 RESID 158 (S): CA 59.035 59.035 57.069 1.966 RESID 158 (S): CB 63.401 63.401 62.889 0.512 RESID 158 (S): H 8.356 8.356 8.459 -0.103 RESID 159 (L): N 126.925 126.925 127.251 -0.326 RESID 159 (L): HA 4.164 4.164 4.184 -0.020 RESID 159 (L): C 175.170 175.170 177.455 -2.285 RESID 159 (L): CA 57.937 57.937 57.277 0.660 RESID 159 (L): CB 41.640 41.640 42.217 -0.577 RESID 159 (L): H 8.412 8.412 8.302 0.110 RESID 160 (L): N 118.775 118.775 114.204 4.571 RESID 160 (L): HA 3.833 3.833 4.000 -0.167 RESID 160 (L): C 175.413 175.413 177.990 -2.577 RESID 160 (L): CA 58.492 58.492 57.066 1.426 RESID 160 (L): CB 41.447 41.447 41.060 0.387 RESID 160 (L): H 7.981 7.981 7.964 0.017 RESID 161 (R): N 117.104 117.104 117.080 0.024 RESID 161 (R): HA 3.909 3.909 4.216 -0.307 RESID 161 (R): C 175.815 175.815 177.459 -1.644 RESID 161 (R): CA 59.036 59.036 58.250 0.786 RESID 161 (R): CB 29.695 29.695 30.041 -0.346 RESID 161 (R): H 7.712 7.712 7.687 0.025 RESID 162 (T): N 115.756 115.756 115.663 0.093 RESID 162 (T): HA 3.820 3.820 4.294 -0.474 RESID 162 (T): C 173.611 173.611 176.711 -3.100 RESID 162 (T): CA 66.867 66.867 64.968 1.899 RESID 162 (T): CB 68.815 68.815 69.332 -0.517 RESID 162 (T): H 7.891 7.891 7.763 0.128 RESID 163 (V): N 118.971 118.971 123.090 -4.119 RESID 163 (V): HA 3.538 3.538 3.639 -0.101 RESID 163 (V): C 174.644 174.644 176.915 -2.271 RESID 163 (V): CA 65.928 65.928 65.409 0.519 RESID 163 (V): CB 31.644 31.644 31.023 0.621 RESID 163 (V): H 8.151 8.151 8.429 -0.278 RESID 164 (Q): N 116.280 116.280 115.072 1.208 RESID 164 (Q): HA 3.791 3.791 4.228 -0.437 RESID 164 (Q): C 174.600 174.600 176.048 -1.448 RESID 164 (Q): CA 58.194 58.194 57.175 1.019 RESID 164 (Q): CB 28.641 28.641 28.610 0.031 RESID 164 (Q): H 8.198 8.198 7.530 0.668 RESID 165 (Q): N 114.153 114.153 116.964 -2.811 RESID 165 (Q): HA 4.075 4.075 4.404 -0.329 RESID 165 (Q): C 173.327 173.327 175.973 -2.646 RESID 165 (Q): CA 55.807 55.807 54.541 1.266 RESID 165 (Q): CB 29.171 29.171 29.139 0.032 RESID 165 (Q): H 7.181 7.181 7.490 -0.309 RESID 166 (I): N 125.188 125.188 123.437 1.751 RESID 166 (I): HA 3.475 3.475 4.021 -0.546 RESID 166 (I): C 171.731 171.731 174.302 -2.571 RESID 166 (I): CA 60.504 60.504 58.822 1.681 RESID 166 (I): CB 37.676 37.676 38.032 -0.356 RESID 166 (I): H 7.295 7.295 6.958 0.337 RESID 167 (P): HA 4.065 4.065 4.408 -0.343 RESID 167 (P): C 172.846 172.846 177.158 -4.312 RESID 167 (P): CA 64.504 64.504 63.786 0.718 RESID 167 (P): CB 31.753 31.753 31.942 -0.189 RESID 168 (G): N 108.505 108.505 111.333 -2.828 RESID 168 (G): C 171.852 171.852 175.411 -3.559 RESID 168 (G): CA 45.089 45.089 44.898 0.191 RESID 168 (G): H 8.167 8.167 8.166 0.001 RESID 169 (V): N 120.690 120.690 122.668 -1.978 RESID 169 (V): HA 3.813 3.813 3.802 0.011 RESID 169 (V): C 173.601 173.601 175.891 -2.290 RESID 169 (V): CA 64.821 64.821 64.921 -0.100 RESID 169 (V): CB 30.891 30.891 32.111 -1.220 RESID 169 (V): H 7.752 7.752 7.671 0.081 RESID 170 (G): N 106.148 106.148 104.294 1.854 RESID 170 (G): C 171.139 171.139 173.324 -2.185 RESID 170 (G): CA 45.086 45.086 44.490 0.596 RESID 170 (G): H 7.621 7.621 7.830 -0.209 RESID 171 (K): N 116.745 116.745 121.605 -4.860 RESID 171 (K): HA 3.919 3.919 4.073 -0.154 RESID 171 (K): C 175.899 175.899 177.019 -1.120 RESID 171 (K): CA 59.123 59.123 57.690 1.433 RESID 171 (K): CB 33.035 33.035 32.694 0.341 RESID 171 (K): H 8.447 8.447 8.202 0.245 RESID 172 (V): N 118.206 118.206 119.589 -1.383 RESID 172 (V): HA 3.846 3.846 3.958 -0.112 RESID 172 (V): C 175.282 175.282 176.680 -1.398 RESID 172 (V): CA 65.146 65.146 64.184 0.962 RESID 172 (V): CB 31.895 31.895 31.630 0.265 RESID 172 (V): H 8.332 8.332 7.772 0.560 RESID 173 (K): N 115.136 115.136 117.575 -2.439 RESID 173 (K): HA 4.263 4.263 4.366 -0.103 RESID 173 (K): C 174.708 174.708 177.572 -2.864 RESID 173 (K): CA 57.231 57.231 57.237 -0.006 RESID 173 (K): CB 33.157 33.157 32.034 1.123 RESID 173 (K): H 7.577 7.577 8.096 -0.519 RESID 174 (A): N 120.521 120.521 125.036 -4.515 RESID 174 (A): HA 3.891 3.891 4.184 -0.293 RESID 174 (A): C 172.263 172.263 177.272 -5.009 RESID 174 (A): CA 57.246 57.246 56.663 0.582 RESID 174 (A): CB 16.818 16.818 16.413 0.405 RESID 174 (A): H 7.343 7.343 7.940 -0.597 RESID 175 (P): HA 4.139 4.139 4.274 -0.135 RESID 175 (P): C 176.337 176.337 177.398 -1.061 RESID 175 (P): CA 65.832 65.832 65.270 0.562 RESID 175 (P): CB 31.012 31.012 31.207 -0.195 RESID 176 (L): N 116.309 116.309 117.643 -1.334 RESID 176 (L): HA 4.033 4.033 4.284 -0.251 RESID 176 (L): C 177.160 177.160 178.921 -1.761 RESID 176 (L): CA 57.268 57.268 56.970 0.298 RESID 176 (L): CB 41.489 41.489 42.238 -0.749 RESID 176 (L): H 6.713 6.713 7.254 -0.541 RESID 177 (L): N 118.755 118.755 120.625 -1.870 RESID 177 (L): HA 4.062 4.062 4.195 -0.133 RESID 177 (L): C 175.631 175.631 178.817 -3.186 RESID 177 (L): CA 57.865 57.865 57.984 -0.119 RESID 177 (L): CB 42.542 42.542 41.738 0.804 RESID 177 (L): H 7.660 7.660 8.063 -0.403 RESID 178 (L): N 117.692 117.692 116.812 0.880 RESID 178 (L): HA 4.134 4.134 4.569 -0.435 RESID 178 (L): C 175.473 175.473 177.869 -2.396 RESID 178 (L): CA 56.561 56.561 55.837 0.724 RESID 178 (L): CB 41.530 41.530 40.365 1.165 RESID 178 (L): H 7.764 7.764 8.594 -0.830 RESID 179 (Q): N 116.247 116.247 115.663 0.584 RESID 179 (Q): HA 3.927 3.927 4.281 -0.354 RESID 179 (Q): C 174.539 174.539 176.791 -2.252 RESID 179 (Q): CA 58.155 58.155 56.580 1.575 RESID 179 (Q): CB 28.664 28.664 28.869 -0.205 RESID 179 (Q): H 7.400 7.400 7.454 -0.054 RESID 180 (K): N 116.455 116.455 118.171 -1.716 RESID 180 (K): HA 3.929 3.929 4.281 -0.352 RESID 180 (K): C 172.875 172.875 176.409 -3.534 RESID 180 (K): CA 56.402 56.402 56.276 0.126 RESID 180 (K): CB 33.473 33.473 34.411 -0.938 RESID 180 (K): H 6.811 6.811 7.813 -1.002 RESID 181 (F): N 117.211 117.211 120.128 -2.917 RESID 181 (F): HA 4.876 4.876 4.933 -0.057 RESID 181 (F): C 169.426 169.426 174.777 -5.351 RESID 181 (F): CA 53.706 53.706 55.462 -1.756 RESID 181 (F): CB 39.639 39.639 38.580 1.059 RESID 181 (F): H 8.188 8.188 8.312 -0.124 RESID 182 (P): HA 4.725 4.725 4.382 0.343 RESID 182 (P): C 173.784 173.784 176.267 -2.483 RESID 182 (P): CA 64.786 64.786 64.315 0.471 RESID 182 (P): CB 31.535 31.535 32.105 -0.570 RESID 183 (S): N 111.938 111.938 110.280 1.658 RESID 183 (S): HA 4.713 4.713 4.643 0.070 RESID 183 (S): C 171.493 171.493 174.055 -2.562 RESID 183 (S): CA 56.596 56.596 56.758 -0.162 RESID 183 (S): CB 66.911 66.911 66.000 0.911 RESID 183 (S): H 7.600 7.600 7.625 -0.025 RESID 184 (I): N 122.582 122.582 119.358 3.224 RESID 184 (I): HA 3.721 3.721 3.844 -0.123 RESID 184 (I): C 175.198 175.198 176.919 -1.721 RESID 184 (I): CA 63.370 63.370 63.999 -0.629 RESID 184 (I): CB 37.080 37.080 36.954 0.126 RESID 184 (I): H 9.208 9.208 8.755 0.453 RESID 185 (Q): N 121.937 121.937 120.176 1.761 RESID 185 (Q): HA 3.828 3.828 3.940 -0.112 RESID 185 (Q): C 175.550 175.550 178.339 -2.789 RESID 185 (Q): CA 59.681 59.681 59.507 0.174 RESID 185 (Q): CB 27.655 27.655 28.181 -0.526 RESID 185 (Q): H 8.658 8.658 8.351 0.307 RESID 186 (Q): N 116.878 116.878 118.848 -1.970 RESID 186 (Q): HA 4.022 4.022 4.142 -0.120 RESID 186 (Q): C 176.013 176.013 178.141 -2.128 RESID 186 (Q): CA 58.967 58.967 57.570 1.397 RESID 186 (Q): CB 29.740 29.740 28.847 0.893 RESID 186 (Q): H 7.695 7.695 7.500 0.195 RESID 187 (L): N 120.828 120.828 121.358 -0.530 RESID 187 (L): HA 3.496 3.496 2.972 0.524 RESID 187 (L): C 174.815 174.815 179.035 -4.220 RESID 187 (L): CA 57.975 57.975 57.916 0.059 RESID 187 (L): CB 41.924 41.924 41.625 0.299 RESID 187 (L): H 8.034 8.034 8.127 -0.093 RESID 188 (S): N 111.340 111.340 112.709 -1.369 RESID 188 (S): HA 3.205 3.205 4.114 -0.909 RESID 188 (S): C 171.627 171.627 175.557 -3.930 RESID 188 (S): CA 60.624 60.624 60.947 -0.323 RESID 188 (S): CB 62.962 62.962 62.890 0.072 RESID 188 (S): H 8.082 8.082 7.820 0.262 RESID 189 (N): N 116.522 116.522 118.043 -1.521 RESID 189 (N): HA 4.702 4.702 4.402 0.300 RESID 189 (N): C 171.873 171.873 174.723 -2.850 RESID 189 (N): CA 52.786 52.786 52.470 0.316 RESID 189 (N): CB 40.082 40.082 38.827 1.256 RESID 189 (N): H 6.988 6.988 7.322 -0.334 RESID 190 (A): N 124.523 124.523 122.540 1.983 RESID 190 (A): HA 4.172 4.172 4.359 -0.187 RESID 190 (A): C 174.825 174.825 177.407 -2.582 RESID 190 (A): CA 52.558 52.558 52.430 0.128 RESID 190 (A): CB 19.092 19.092 19.913 -0.821 RESID 190 (A): H 6.904 6.904 7.077 -0.173 RESID 191 (S): N 118.882 118.882 114.748 4.134 RESID 191 (S): HA 4.417 4.417 4.334 0.083 RESID 191 (S): C 172.472 172.472 176.344 -3.872 RESID 191 (S): CA 57.063 57.063 57.212 -0.149 RESID 191 (S): CB 65.194 65.194 63.741 1.453 RESID 191 (S): H 8.837 8.837 8.553 0.284 RESID 192 (I): N 121.469 121.469 123.930 -2.461 RESID 192 (I): HA 3.554 3.554 3.737 -0.183 RESID 192 (I): C 175.254 175.254 178.214 -2.960 RESID 192 (I): CA 64.530 64.530 64.732 -0.202 RESID 192 (I): CB 36.929 36.929 36.833 0.096 RESID 192 (I): H 8.719 8.719 8.444 0.275 RESID 193 (G): N 106.731 106.731 106.187 0.544 RESID 193 (G): C 174.145 174.145 176.668 -2.523 RESID 193 (G): CA 46.862 46.862 47.029 -0.167 RESID 193 (G): H 8.480 8.480 8.698 -0.218 RESID 194 (E): N 121.047 121.047 121.979 -0.932 RESID 194 (E): HA 4.132 4.132 4.528 -0.396 RESID 194 (E): C 177.310 177.310 179.085 -1.775 RESID 194 (E): CA 59.150 59.150 57.697 1.453 RESID 194 (E): CB 30.467 30.467 29.603 0.864 RESID 194 (E): H 7.699 7.699 7.856 -0.157 RESID 195 (L): N 119.422 119.422 120.705 -1.283 RESID 195 (L): HA 4.002 4.002 4.103 -0.101 RESID 195 (L): C 177.328 177.328 178.842 -1.514 RESID 195 (L): CA 57.922 57.922 58.179 -0.257 RESID 195 (L): CB 43.573 43.573 41.818 1.755 RESID 195 (L): H 8.097 8.097 8.336 -0.239 RESID 196 (E): N 121.048 121.048 119.356 1.692 RESID 196 (E): HA 3.690 3.690 4.170 -0.480 RESID 196 (E): C 175.754 175.754 179.162 -3.408 RESID 196 (E): CA 58.911 58.911 59.394 -0.483 RESID 196 (E): CB 29.121 29.121 29.321 -0.200 RESID 196 (E): H 9.227 9.227 8.630 0.597 RESID 197 (Q): N 116.225 116.225 117.685 -1.460 RESID 197 (Q): HA 4.045 4.045 4.131 -0.086 RESID 197 (Q): C 173.330 173.330 177.747 -4.417 RESID 197 (Q): CA 58.040 58.040 58.272 -0.232 RESID 197 (Q): CB 28.990 28.990 28.945 0.045 RESID 197 (Q): H 7.195 7.195 7.857 -0.662 RESID 198 (V): N 114.843 114.843 113.777 1.066 RESID 198 (V): HA 4.177 4.177 4.288 -0.111 RESID 198 (V): C 174.247 174.247 176.790 -2.543 RESID 198 (V): CA 63.886 63.886 63.947 -0.061 RESID 198 (V): CB 33.828 33.828 33.573 0.255 RESID 198 (V): H 7.595 7.595 7.658 -0.063 RESID 199 (V): N 106.257 106.257 115.988 -9.731 RESID 199 (V): HA 4.682 4.682 4.344 0.338 RESID 199 (V): C 173.590 173.590 176.069 -2.479 RESID 199 (V): CA 60.622 60.622 62.359 -1.737 RESID 199 (V): CB 34.026 34.026 32.764 1.262 RESID 199 (V): H 7.741 7.741 8.483 -0.742 RESID 200 (G): N 111.054 111.054 104.700 6.354 RESID 200 (G): C 170.792 170.792 173.283 -2.491 RESID 200 (G): CA 44.883 44.883 45.214 -0.331 RESID 200 (G): H 8.120 8.120 7.501 0.619 RESID 201 (Q): N 119.321 119.321 120.883 -1.562 RESID 201 (Q): HA 3.742 3.742 3.869 -0.127 RESID 201 (Q): C 174.447 174.447 177.642 -3.195 RESID 201 (Q): CA 60.615 60.615 59.840 0.775 RESID 201 (Q): CB 29.192 29.192 28.593 0.598 RESID 201 (Q): H 8.661 8.661 8.773 -0.112 RESID 202 (A): N 121.961 121.961 121.235 0.726 RESID 202 (A): HA 4.086 4.086 4.181 -0.095 RESID 202 (A): C 178.658 178.658 179.289 -0.631 RESID 202 (A): CA 55.675 55.675 55.036 0.639 RESID 202 (A): CB 18.003 18.003 17.579 0.423 RESID 202 (A): H 8.447 8.447 8.533 -0.086 RESID 203 (V): N 118.956 118.956 118.984 -0.028 RESID 203 (V): HA 3.761 3.761 3.671 0.090 RESID 203 (V): C 175.289 175.289 178.139 -2.850 RESID 203 (V): CA 65.398 65.398 65.428 -0.030 RESID 203 (V): CB 31.051 31.051 30.767 0.284 RESID 203 (V): H 8.540 8.540 7.979 0.561 RESID 204 (A): N 122.844 122.844 122.503 0.341 RESID 204 (A): HA 3.738 3.738 3.899 -0.161 RESID 204 (A): C 176.373 176.373 179.771 -3.398 RESID 204 (A): CA 56.002 56.002 55.531 0.471 RESID 204 (A): CB 20.101 20.101 18.084 2.017 RESID 204 (A): H 8.025 8.025 8.297 -0.272 RESID 205 (Q): N 114.385 114.385 118.240 -3.855 RESID 205 (Q): HA 3.907 3.907 3.918 -0.011 RESID 205 (Q): C 176.477 176.477 178.754 -2.277 RESID 205 (Q): CA 59.128 59.128 59.217 -0.089 RESID 205 (Q): CB 28.032 28.032 28.866 -0.834 RESID 205 (Q): H 7.824 7.824 8.199 -0.375 RESID 206 (Q): N 119.529 119.529 119.017 0.512 RESID 206 (Q): HA 4.093 4.093 4.105 -0.012 RESID 206 (Q): C 176.612 176.612 178.591 -1.979 RESID 206 (Q): CA 59.089 59.089 58.643 0.446 RESID 206 (Q): CB 28.639 28.639 28.392 0.247 RESID 206 (Q): H 7.467 7.467 8.036 -0.569 RESID 207 (I): N 121.512 121.512 120.540 0.972 RESID 207 (I): HA 3.576 3.576 3.621 -0.045 RESID 207 (I): C 174.200 174.200 177.546 -3.346 RESID 207 (I): CA 65.601 65.601 65.376 0.225 RESID 207 (I): CB 38.245 38.245 38.216 0.029 RESID 207 (I): H 8.548 8.548 7.929 0.619 RESID 208 (H): N 117.504 117.504 120.345 -2.841 RESID 208 (H): HA 4.389 4.389 3.892 0.497 RESID 208 (H): C 175.924 175.924 177.188 -1.264 RESID 208 (H): CA 60.063 60.063 59.602 0.461 RESID 208 (H): CB 29.758 29.758 30.623 -0.865 RESID 208 (H): H 8.305 8.305 8.509 -0.204 RESID 209 (A): N 120.769 120.769 120.764 0.005 RESID 209 (A): HA 3.990 3.990 3.898 0.092 RESID 209 (A): C 176.760 176.760 179.109 -2.349 RESID 209 (A): CA 54.878 54.878 54.198 0.680 RESID 209 (A): CB 18.149 18.149 17.628 0.521 RESID 209 (A): H 8.244 8.244 8.562 -0.318 RESID 210 (F): N 119.492 119.492 119.865 -0.373 RESID 210 (F): HA 4.009 4.009 4.070 -0.061 RESID 210 (F): C 174.749 174.749 175.825 -1.076 RESID 210 (F): CA 61.281 61.281 61.474 -0.194 RESID 210 (F): CB 39.234 39.234 39.386 -0.152 RESID 210 (F): H 7.903 7.903 7.259 0.644 RESID 211 (F): N 113.158 113.158 112.033 1.125 RESID 211 (F): HA 4.376 4.376 4.605 -0.229 RESID 211 (F): C 173.560 173.560 176.531 -2.971 RESID 211 (F): CA 60.418 60.418 58.133 2.285 RESID 211 (F): CB 39.638 39.638 38.895 0.743 RESID 211 (F): H 7.491 7.491 7.014 0.477 RESID 212 (T): N 111.345 111.345 114.053 -2.708 RESID 212 (T): HA 4.322 4.322 4.053 0.269 RESID 212 (T): C 171.555 171.555 175.099 -3.544 RESID 212 (T): CA 62.668 62.668 64.990 -2.322 RESID 212 (T): CB 69.933 69.933 68.887 1.046 RESID 212 (T): H 7.543 7.543 7.125 0.418 RESID 213 (Q): N 123.165 123.165 121.927 1.238 RESID 213 (Q): HA 4.547 4.547 4.649 -0.102 RESID 213 (Q): C 170.915 170.915 174.037 -3.122 RESID 213 (Q): CA 53.866 53.866 53.367 0.499 RESID 213 (Q): CB 28.679 28.679 29.709 -1.030 RESID 213 (Q): H 7.684 7.684 7.610 0.074 RESID 214 (P): HA 4.330 4.330 4.672 -0.342 RESID 214 (P): C 173.308 173.308 175.945 -2.637 RESID 214 (P): CA 63.434 63.434 62.492 0.942 RESID 214 (P): CB 31.934 31.934 32.823 -0.889 N HA C CA CB H RESID 134 (M): -0.545 -0.153 -1.713 1.039 -0.735 0.958 RESID 135 (L): -1.907 -0.394 -1.404 0.678 -1.716 -0.172 RESID 136 (V): -1.861 -0.189 -2.580 1.026 0.077 -0.119 RESID 137 (P): ----- -0.121 -2.087 0.176 -0.108 ----- RESID 138 (R): -2.358 -0.334 -1.841 1.040 0.893 -0.074 RESID 139 (G): -0.097 ----- -2.676 0.073 ----- -0.055 RESID 140 (S): -2.886 ----- -2.527 -0.405 0.679 0.159 RESID 141 (S): 2.176 -0.311 -2.580 0.413 0.292 -0.259 RESID 142 (K): -1.165 -0.128 -2.497 -0.406 -0.186 -0.702 RESID 143 (N): 0.815 -0.216 -1.785 -0.768 -0.092 0.060 RESID 144 (P): ----- -0.392 -2.065 1.504 -1.178 ----- RESID 145 (L): 0.909 -0.276 -2.108 -0.393 -0.608 -0.234 RESID 146 (L): 4.640 -0.974 -0.429 1.266 -2.288 -0.364 RESID 147 (G): 1.705 ----- -0.847 0.603 ----- 0.021 RESID 148 (K): 0.440 ----- ----- 0.585 0.223 -0.126 RESID 149 (K): -2.593 -0.135 -2.526 0.888 -0.749 -0.126 RESID 150 (R): -0.977 -0.230 -2.558 0.877 0.703 -0.287 RESID 151 (A): -4.873 -0.315 -1.075 0.472 -1.355 -0.232 RESID 152 (L): -4.203 -0.345 -1.107 0.664 -0.435 -0.192 RESID 153 (L): -2.547 -0.428 -2.465 1.642 -0.757 -0.353 RESID 154 (L): -3.813 -0.073 -1.906 0.855 1.087 -0.427 RESID 155 (S): -4.362 -0.210 -3.251 0.129 0.470 -0.083 RESID 156 (E): -2.919 -0.068 -2.457 0.573 0.128 -0.051 RESID 157 (P): ----- -0.050 -0.772 0.017 0.619 ----- RESID 158 (S): -6.113 -0.303 -1.897 1.966 0.512 -0.103 RESID 159 (L): -0.326 -0.020 -2.285 0.660 -0.577 0.110 RESID 160 (L): 4.571 -0.167 -2.577 1.426 0.387 0.017 RESID 161 (R): 0.024 -0.307 -1.644 0.786 -0.346 0.025 RESID 162 (T): 0.093 -0.474 -3.100 1.899 -0.517 0.128 RESID 163 (V): -4.119 -0.101 -2.271 0.519 0.621 -0.278 RESID 164 (Q): 1.208 -0.437 -1.448 1.019 0.031 0.668 RESID 165 (Q): -2.811 -0.329 -2.646 1.266 0.032 -0.309 RESID 166 (I): 1.751 -0.546 -2.571 1.681 -0.356 0.337 RESID 167 (P): ----- -0.343 -4.312 0.718 -0.189 ----- RESID 168 (G): -2.828 ----- -3.559 0.191 ----- 0.001 RESID 169 (V): -1.978 0.011 -2.290 -0.100 -1.220 0.081 RESID 170 (G): 1.854 ----- -2.185 0.596 ----- -0.209 RESID 171 (K): -4.860 -0.154 -1.120 1.433 0.341 0.245 RESID 172 (V): -1.383 -0.112 -1.398 0.962 0.265 0.560 RESID 173 (K): -2.439 -0.103 -2.864 -0.006 1.123 -0.519 RESID 174 (A): -4.515 -0.293 -5.009 0.582 0.405 -0.597 RESID 175 (P): ----- -0.135 -1.061 0.562 -0.195 ----- RESID 176 (L): -1.334 -0.251 -1.761 0.298 -0.749 -0.541 RESID 177 (L): -1.870 -0.133 -3.186 -0.119 0.804 -0.403 RESID 178 (L): 0.880 -0.435 -2.396 0.724 1.165 -0.830 RESID 179 (Q): 0.584 -0.354 -2.252 1.575 -0.205 -0.054 RESID 180 (K): -1.716 -0.352 -3.534 0.126 -0.938 -1.002 RESID 181 (F): -2.917 -0.057 -5.351 -1.756 1.059 -0.124 RESID 182 (P): ----- 0.343 -2.483 0.471 -0.570 ----- RESID 183 (S): 1.658 0.070 -2.562 -0.162 0.911 -0.025 RESID 184 (I): 3.224 -0.123 -1.721 -0.629 0.126 0.453 RESID 185 (Q): 1.761 -0.112 -2.789 0.174 -0.526 0.307 RESID 186 (Q): -1.970 -0.120 -2.128 1.397 0.893 0.195 RESID 187 (L): -0.530 0.524 -4.220 0.059 0.299 -0.093 RESID 188 (S): -1.369 -0.909 -3.930 -0.323 0.072 0.262 RESID 189 (N): -1.521 0.300 -2.850 0.316 1.256 -0.334 RESID 190 (A): 1.983 -0.187 -2.582 0.128 -0.821 -0.173 RESID 191 (S): 4.134 0.083 -3.872 -0.149 1.453 0.284 RESID 192 (I): -2.461 -0.183 -2.960 -0.202 0.096 0.275 RESID 193 (G): 0.544 ----- -2.523 -0.167 ----- -0.218 RESID 194 (E): -0.932 -0.396 -1.775 1.453 0.864 -0.157 RESID 195 (L): -1.283 -0.101 -1.514 -0.257 1.755 -0.239 RESID 196 (E): 1.692 -0.480 -3.408 -0.483 -0.200 0.597 RESID 197 (Q): -1.460 -0.086 -4.417 -0.232 0.045 -0.662 RESID 198 (V): 1.066 -0.111 -2.543 -0.061 0.255 -0.063 RESID 199 (V): -9.731 0.338 -2.479 -1.737 1.262 -0.742 RESID 200 (G): 6.354 ----- -2.491 -0.331 ----- 0.619 RESID 201 (Q): -1.562 -0.127 -3.195 0.775 0.598 -0.112 RESID 202 (A): 0.726 -0.095 -0.631 0.639 0.423 -0.086 RESID 203 (V): -0.028 0.090 -2.850 -0.030 0.284 0.561 RESID 204 (A): 0.341 -0.161 -3.398 0.471 2.017 -0.272 RESID 205 (Q): -3.855 -0.011 -2.277 -0.089 -0.834 -0.375 RESID 206 (Q): 0.512 -0.012 -1.979 0.446 0.247 -0.569 RESID 207 (I): 0.972 -0.045 -3.346 0.225 0.029 0.619 RESID 208 (H): -2.841 0.497 -1.264 0.461 -0.865 -0.204 RESID 209 (A): 0.005 0.092 -2.349 0.680 0.521 -0.318 RESID 210 (F): -0.373 -0.061 -1.076 -0.194 -0.152 0.644 RESID 211 (F): 1.125 -0.229 -2.971 2.285 0.743 0.477 RESID 212 (T): -2.708 0.269 -3.544 -2.322 1.046 0.418 RESID 213 (Q): 1.238 -0.102 -3.122 0.499 -1.030 0.074 RESID 214 (P): ----- -0.342 -2.637 0.942 -0.889 ----- DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 74 Average Difference: 0.810 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 86 Average Difference: 0.139 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 2.616 ppm Count: 81 Average Difference: 2.437 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 82 Average Difference: -0.429 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 76 Average Difference: -0.079 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 74 Average Difference: 0.058 +/- 0.385 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.705 -0.156 RESID 133 (H): C 172.275 172.275 175.193 -2.918 RESID 133 (H): CA 56.202 56.202 57.168 -0.966 RESID 133 (H): CB 30.294 30.294 31.373 -1.079 RESID 134 (M): N 120.816 120.816 119.997 0.819 RESID 134 (M): HA 4.357 4.357 4.617 -0.260 RESID 134 (M): C 172.968 172.968 174.952 -1.984 RESID 134 (M): CA 55.497 55.497 54.446 1.051 RESID 134 (M): CB 32.805 32.805 32.439 0.366 RESID 134 (M): H 8.098 8.098 8.188 -0.090 RESID 135 (L): N 123.498 123.498 127.823 -4.325 RESID 135 (L): HA 4.321 4.321 4.763 -0.442 RESID 135 (L): C 174.116 174.116 175.826 -1.710 RESID 135 (L): CA 55.163 55.163 54.243 0.920 RESID 135 (L): CB 42.265 42.265 42.876 -0.611 RESID 135 (L): H 8.193 8.193 8.493 -0.300 RESID 136 (V): N 122.469 122.469 129.134 -6.665 RESID 136 (V): HA 4.369 4.369 4.204 0.165 RESID 136 (V): C 171.506 171.506 174.285 -2.779 RESID 136 (V): CA 59.696 59.696 60.753 -1.057 RESID 136 (V): CB 32.731 32.731 31.974 0.757 RESID 136 (V): H 8.018 8.018 8.276 -0.258 RESID 137 (P): HA 4.358 4.358 4.596 -0.238 RESID 137 (P): C 174.241 174.241 176.008 -1.767 RESID 137 (P): CA 63.031 63.031 62.333 0.698 RESID 137 (P): CB 31.916 31.916 32.454 -0.538 RESID 138 (R): N 121.990 121.990 122.135 -0.145 RESID 138 (R): HA 4.247 4.247 4.150 0.097 RESID 138 (R): C 174.361 174.361 176.430 -2.069 RESID 138 (R): CA 56.496 56.496 56.380 0.116 RESID 138 (R): CB 30.731 30.731 28.707 2.023 RESID 138 (R): H 8.449 8.449 8.441 0.008 RESID 139 (G): N 110.513 110.513 112.225 -1.712 RESID 139 (G): C 171.411 171.411 174.634 -3.223 RESID 139 (G): CA 45.260 45.260 45.346 -0.086 RESID 139 (G): H 8.485 8.485 8.562 -0.077 RESID 140 (S): N 115.549 115.549 118.134 -2.585 RESID 140 (S): C 171.654 171.654 173.292 -1.638 RESID 140 (S): CA 58.455 58.455 58.314 0.141 RESID 140 (S): CB 64.052 64.052 63.202 0.850 RESID 140 (S): H 8.156 8.156 8.295 -0.139 RESID 141 (S): N 123.689 123.689 121.435 2.254 RESID 141 (S): HA 4.311 4.311 4.674 -0.363 RESID 141 (S): C 172.089 172.089 173.470 -1.381 RESID 141 (S): CA 58.751 58.751 58.341 0.410 RESID 141 (S): CB 63.675 63.675 64.328 -0.653 RESID 141 (S): H 8.276 8.276 8.530 -0.254 RESID 142 (K): N 122.762 122.762 123.898 -1.136 RESID 142 (K): HA 4.281 4.281 4.533 -0.252 RESID 142 (K): C 173.230 173.230 174.263 -1.033 RESID 142 (K): CA 56.080 56.080 56.430 -0.350 RESID 142 (K): CB 32.971 32.971 33.564 -0.593 RESID 142 (K): H 8.255 8.255 8.557 -0.302 RESID 143 (N): N 120.224 120.224 123.022 -2.798 RESID 143 (N): HA 4.901 4.901 5.091 -0.190 RESID 143 (N): C 171.174 171.174 173.773 -2.599 RESID 143 (N): CA 51.156 51.156 51.490 -0.334 RESID 143 (N): CB 38.944 38.944 39.345 -0.401 RESID 143 (N): H 8.251 8.251 8.215 0.036 RESID 144 (P): HA 4.359 4.359 4.324 0.035 RESID 144 (P): C 174.460 174.460 177.859 -3.399 RESID 144 (P): CA 63.616 63.616 63.755 -0.139 RESID 144 (P): CB 31.988 31.988 32.002 -0.014 RESID 145 (L): N 120.059 120.059 116.110 3.949 RESID 145 (L): HA 4.232 4.232 4.057 0.175 RESID 145 (L): C 174.882 174.882 175.437 -0.555 RESID 145 (L): CA 55.496 55.496 56.680 -1.184 RESID 145 (L): CB 41.789 41.789 41.312 0.477 RESID 145 (L): H 8.132 8.132 7.984 0.148 RESID 146 (L): N 121.075 121.075 116.990 4.085 RESID 146 (L): HA 4.275 4.275 4.832 -0.557 RESID 146 (L): C 175.130 175.130 175.764 -0.634 RESID 146 (L): CA 55.386 55.386 54.294 1.091 RESID 146 (L): CB 42.294 42.294 45.136 -2.842 RESID 146 (L): H 7.768 7.768 8.023 -0.255 RESID 147 (G): N 109.343 109.343 107.768 1.575 RESID 147 (G): C 171.604 171.604 172.689 -1.085 RESID 147 (G): CA 45.416 45.416 44.389 1.027 RESID 147 (G): H 8.241 8.241 8.046 0.195 RESID 148 (K): N 120.898 120.898 120.445 0.453 RESID 148 (K): CA 56.539 56.539 54.751 1.788 RESID 148 (K): CB 32.892 32.892 35.742 -2.850 RESID 148 (K): H 8.080 8.080 8.649 -0.569 RESID 149 (K): N 121.952 121.952 122.548 -0.596 RESID 149 (K): HA 4.226 4.226 4.351 -0.125 RESID 149 (K): C 174.134 174.134 174.596 -0.462 RESID 149 (K): CA 56.672 56.672 56.352 0.320 RESID 149 (K): CB 32.888 32.888 33.492 -0.604 RESID 149 (K): H 8.278 8.278 8.466 -0.188 RESID 150 (R): N 122.068 122.068 125.866 -3.798 RESID 150 (R): HA 4.194 4.194 4.528 -0.334 RESID 150 (R): C 173.380 173.380 174.932 -1.552 RESID 150 (R): CA 56.557 56.557 56.570 -0.013 RESID 150 (R): CB 30.691 30.691 31.172 -0.481 RESID 150 (R): H 8.267 8.267 8.468 -0.201 RESID 151 (A): N 124.570 124.570 129.018 -4.448 RESID 151 (A): HA 4.215 4.215 4.579 -0.364 RESID 151 (A): C 175.013 175.013 176.862 -1.849 RESID 151 (A): CA 52.718 52.718 51.667 1.050 RESID 151 (A): CB 19.103 19.103 18.475 0.628 RESID 151 (A): H 8.233 8.233 8.532 -0.299 RESID 152 (L): N 121.127 121.127 122.522 -1.395 RESID 152 (L): HA 4.271 4.271 4.899 -0.628 RESID 152 (L): C 174.537 174.537 175.417 -0.880 RESID 152 (L): CA 55.483 55.483 53.888 1.595 RESID 152 (L): CB 42.316 42.316 43.789 -1.473 RESID 152 (L): H 8.074 8.074 8.355 -0.281 RESID 153 (L): N 122.758 122.758 122.722 0.036 RESID 153 (L): HA 4.259 4.259 4.730 -0.471 RESID 153 (L): C 174.440 174.440 175.800 -1.360 RESID 153 (L): CA 55.333 55.333 54.423 0.910 RESID 153 (L): CB 42.213 42.213 42.846 -0.632 RESID 153 (L): H 8.120 8.120 8.366 -0.246 RESID 154 (L): N 122.436 122.436 128.358 -5.922 RESID 154 (L): HA 4.335 4.335 4.602 -0.267 RESID 154 (L): C 174.442 174.442 175.728 -1.286 RESID 154 (L): CA 55.120 55.120 54.556 0.564 RESID 154 (L): CB 42.321 42.321 41.576 0.745 RESID 154 (L): H 8.113 8.113 8.518 -0.405 RESID 155 (S): N 115.934 115.934 119.919 -3.985 RESID 155 (S): HA 4.394 4.394 4.764 -0.370 RESID 155 (S): C 171.305 171.305 173.407 -2.102 RESID 155 (S): CA 58.354 58.354 57.928 0.426 RESID 155 (S): CB 63.907 63.907 64.429 -0.522 RESID 155 (S): H 8.085 8.085 8.357 -0.272 RESID 156 (E): N 123.889 123.889 127.117 -3.228 RESID 156 (E): HA 4.524 4.524 4.682 -0.158 RESID 156 (E): C 172.238 172.238 175.182 -2.944 RESID 156 (E): CA 54.405 54.405 53.669 0.736 RESID 156 (E): CB 29.734 29.734 29.367 0.367 RESID 156 (E): H 8.300 8.300 8.242 0.058 RESID 157 (P): HA 4.367 4.367 4.352 0.015 RESID 157 (P): C 175.106 175.106 176.947 -1.841 RESID 157 (P): CA 63.568 63.568 64.031 -0.463 RESID 157 (P): CB 32.072 32.072 31.975 0.097 RESID 158 (S): N 115.276 115.276 115.027 0.249 RESID 158 (S): HA 4.341 4.341 4.461 -0.120 RESID 158 (S): C 173.174 173.174 174.587 -1.413 RESID 158 (S): CA 59.035 59.035 58.355 0.680 RESID 158 (S): CB 63.401 63.401 62.405 0.996 RESID 158 (S): H 8.356 8.356 8.105 0.251 RESID 159 (L): N 126.925 126.925 126.482 0.443 RESID 159 (L): HA 4.164 4.164 4.555 -0.391 RESID 159 (L): C 175.170 175.170 177.944 -2.774 RESID 159 (L): CA 57.937 57.937 55.722 2.215 RESID 159 (L): CB 41.640 41.640 43.226 -1.586 RESID 159 (L): H 8.412 8.412 7.863 0.549 RESID 160 (L): N 118.775 118.775 117.621 1.154 RESID 160 (L): HA 3.833 3.833 3.966 -0.133 RESID 160 (L): C 175.413 175.413 177.987 -2.574 RESID 160 (L): CA 58.492 58.492 58.358 0.133 RESID 160 (L): CB 41.447 41.447 40.724 0.723 RESID 160 (L): H 7.981 7.981 8.211 -0.230 RESID 161 (R): N 117.104 117.104 117.013 0.091 RESID 161 (R): HA 3.909 3.909 4.167 -0.258 RESID 161 (R): C 175.815 175.815 177.479 -1.664 RESID 161 (R): CA 59.036 59.036 58.462 0.574 RESID 161 (R): CB 29.695 29.695 29.635 0.060 RESID 161 (R): H 7.712 7.712 8.553 -0.841 RESID 162 (T): N 115.756 115.756 114.926 0.830 RESID 162 (T): HA 3.820 3.820 4.307 -0.487 RESID 162 (T): C 173.611 173.611 176.688 -3.077 RESID 162 (T): CA 66.867 66.867 64.668 2.199 RESID 162 (T): CB 68.815 68.815 69.294 -0.479 RESID 162 (T): H 7.891 7.891 7.778 0.113 RESID 163 (V): N 118.971 118.971 123.346 -4.375 RESID 163 (V): HA 3.538 3.538 3.652 -0.114 RESID 163 (V): C 174.644 174.644 176.896 -2.252 RESID 163 (V): CA 65.928 65.928 65.472 0.456 RESID 163 (V): CB 31.644 31.644 31.079 0.564 RESID 163 (V): H 8.151 8.151 8.419 -0.268 RESID 164 (Q): N 116.280 116.280 114.573 1.707 RESID 164 (Q): HA 3.791 3.791 4.229 -0.438 RESID 164 (Q): C 174.600 174.600 176.255 -1.655 RESID 164 (Q): CA 58.194 58.194 57.017 1.177 RESID 164 (Q): CB 28.641 28.641 28.416 0.225 RESID 164 (Q): H 8.198 8.198 7.599 0.599 RESID 165 (Q): N 114.153 114.153 116.928 -2.775 RESID 165 (Q): HA 4.075 4.075 4.367 -0.292 RESID 165 (Q): C 173.327 173.327 175.572 -2.245 RESID 165 (Q): CA 55.807 55.807 54.641 1.166 RESID 165 (Q): CB 29.171 29.171 29.227 -0.056 RESID 165 (Q): H 7.181 7.181 7.824 -0.643 RESID 166 (I): N 125.188 125.188 123.907 1.281 RESID 166 (I): HA 3.475 3.475 4.011 -0.536 RESID 166 (I): C 171.731 171.731 174.715 -2.984 RESID 166 (I): CA 60.504 60.504 58.840 1.664 RESID 166 (I): CB 37.676 37.676 37.449 0.227 RESID 166 (I): H 7.295 7.295 7.165 0.130 RESID 167 (P): HA 4.065 4.065 4.409 -0.344 RESID 167 (P): C 172.846 172.846 177.182 -4.336 RESID 167 (P): CA 64.504 64.504 63.672 0.832 RESID 167 (P): CB 31.753 31.753 31.966 -0.213 RESID 168 (G): N 108.505 108.505 111.465 -2.960 RESID 168 (G): C 171.852 171.852 175.515 -3.663 RESID 168 (G): CA 45.089 45.089 45.109 -0.020 RESID 168 (G): H 8.167 8.167 8.234 -0.067 RESID 169 (V): N 120.690 120.690 122.695 -2.005 RESID 169 (V): HA 3.813 3.813 3.753 0.060 RESID 169 (V): C 173.601 173.601 176.354 -2.753 RESID 169 (V): CA 64.821 64.821 65.954 -1.133 RESID 169 (V): CB 30.891 30.891 32.434 -1.543 RESID 169 (V): H 7.752 7.752 7.416 0.336 RESID 170 (G): N 106.148 106.148 103.917 2.231 RESID 170 (G): C 171.139 171.139 172.736 -1.597 RESID 170 (G): CA 45.086 45.086 44.697 0.389 RESID 170 (G): H 7.621 7.621 7.754 -0.133 RESID 171 (K): N 116.745 116.745 121.091 -4.346 RESID 171 (K): HA 3.919 3.919 4.167 -0.248 RESID 171 (K): C 175.899 175.899 177.603 -1.704 RESID 171 (K): CA 59.123 59.123 57.664 1.459 RESID 171 (K): CB 33.035 33.035 32.684 0.350 RESID 171 (K): H 8.447 8.447 8.245 0.202 RESID 172 (V): N 118.206 118.206 120.100 -1.894 RESID 172 (V): HA 3.846 3.846 3.982 -0.136 RESID 172 (V): C 175.282 175.282 176.544 -1.262 RESID 172 (V): CA 65.146 65.146 64.181 0.965 RESID 172 (V): CB 31.895 31.895 31.889 0.006 RESID 172 (V): H 8.332 8.332 7.680 0.652 RESID 173 (K): N 115.136 115.136 118.284 -3.148 RESID 173 (K): HA 4.263 4.263 4.297 -0.034 RESID 173 (K): C 174.708 174.708 177.606 -2.898 RESID 173 (K): CA 57.231 57.231 56.615 0.616 RESID 173 (K): CB 33.157 33.157 32.000 1.157 RESID 173 (K): H 7.577 7.577 8.116 -0.539 RESID 174 (A): N 120.521 120.521 123.942 -3.421 RESID 174 (A): HA 3.891 3.891 4.145 -0.254 RESID 174 (A): C 172.263 172.263 177.096 -4.833 RESID 174 (A): CA 57.246 57.246 56.752 0.494 RESID 174 (A): CB 16.818 16.818 16.543 0.275 RESID 174 (A): H 7.343 7.343 7.483 -0.140 RESID 175 (P): HA 4.139 4.139 4.231 -0.092 RESID 175 (P): C 176.337 176.337 178.607 -2.270 RESID 175 (P): CA 65.832 65.832 65.568 0.264 RESID 175 (P): CB 31.012 31.012 31.194 -0.182 RESID 176 (L): N 116.309 116.309 119.319 -3.010 RESID 176 (L): HA 4.033 4.033 4.143 -0.110 RESID 176 (L): C 177.160 177.160 178.747 -1.587 RESID 176 (L): CA 57.268 57.268 57.651 -0.383 RESID 176 (L): CB 41.489 41.489 41.768 -0.279 RESID 176 (L): H 6.713 6.713 7.320 -0.607 RESID 177 (L): N 118.755 118.755 118.621 0.134 RESID 177 (L): HA 4.062 4.062 4.241 -0.179 RESID 177 (L): C 175.631 175.631 179.419 -3.788 RESID 177 (L): CA 57.865 57.865 57.858 0.007 RESID 177 (L): CB 42.542 42.542 41.544 0.999 RESID 177 (L): H 7.660 7.660 8.557 -0.897 RESID 178 (L): N 117.692 117.692 120.311 -2.619 RESID 178 (L): HA 4.134 4.134 4.440 -0.306 RESID 178 (L): C 175.473 175.473 177.863 -2.390 RESID 178 (L): CA 56.561 56.561 57.040 -0.479 RESID 178 (L): CB 41.530 41.530 41.960 -0.430 RESID 178 (L): H 7.764 7.764 8.184 -0.420 RESID 179 (Q): N 116.247 116.247 116.698 -0.451 RESID 179 (Q): HA 3.927 3.927 4.111 -0.184 RESID 179 (Q): C 174.539 174.539 177.813 -3.274 RESID 179 (Q): CA 58.155 58.155 57.787 0.368 RESID 179 (Q): CB 28.664 28.664 28.545 0.119 RESID 179 (Q): H 7.400 7.400 7.608 -0.208 RESID 180 (K): N 116.455 116.455 117.898 -1.443 RESID 180 (K): HA 3.929 3.929 4.026 -0.097 RESID 180 (K): C 172.875 172.875 176.335 -3.460 RESID 180 (K): CA 56.402 56.402 57.154 -0.752 RESID 180 (K): CB 33.473 33.473 33.376 0.097 RESID 180 (K): H 6.811 6.811 7.380 -0.569 RESID 181 (F): N 117.211 117.211 118.324 -1.113 RESID 181 (F): HA 4.876 4.876 4.952 -0.076 RESID 181 (F): C 169.426 169.426 174.091 -4.665 RESID 181 (F): CA 53.706 53.706 54.912 -1.206 RESID 181 (F): CB 39.639 39.639 38.647 0.992 RESID 181 (F): H 8.188 8.188 8.072 0.116 RESID 182 (P): HA 4.725 4.725 4.252 0.473 RESID 182 (P): C 173.784 173.784 176.260 -2.476 RESID 182 (P): CA 64.786 64.786 64.945 -0.159 RESID 182 (P): CB 31.535 31.535 32.124 -0.589 RESID 183 (S): N 111.938 111.938 107.755 4.183 RESID 183 (S): HA 4.713 4.713 4.512 0.201 RESID 183 (S): C 171.493 171.493 174.655 -3.162 RESID 183 (S): CA 56.596 56.596 56.321 0.275 RESID 183 (S): CB 66.911 66.911 64.155 2.756 RESID 183 (S): H 7.600 7.600 7.419 0.181 RESID 184 (I): N 122.582 122.582 120.803 1.779 RESID 184 (I): HA 3.721 3.721 3.864 -0.143 RESID 184 (I): C 175.198 175.198 176.534 -1.336 RESID 184 (I): CA 63.370 63.370 63.908 -0.538 RESID 184 (I): CB 37.080 37.080 37.066 0.015 RESID 184 (I): H 9.208 9.208 8.873 0.335 RESID 185 (Q): N 121.937 121.937 119.464 2.473 RESID 185 (Q): HA 3.828 3.828 3.913 -0.085 RESID 185 (Q): C 175.550 175.550 178.158 -2.608 RESID 185 (Q): CA 59.681 59.681 58.842 0.839 RESID 185 (Q): CB 27.655 27.655 28.409 -0.753 RESID 185 (Q): H 8.658 8.658 7.746 0.912 RESID 186 (Q): N 116.878 116.878 118.670 -1.792 RESID 186 (Q): HA 4.022 4.022 4.140 -0.118 RESID 186 (Q): C 176.013 176.013 178.309 -2.296 RESID 186 (Q): CA 58.967 58.967 57.511 1.456 RESID 186 (Q): CB 29.740 29.740 29.023 0.717 RESID 186 (Q): H 7.695 7.695 7.528 0.167 RESID 187 (L): N 120.828 120.828 122.007 -1.179 RESID 187 (L): HA 3.496 3.496 3.314 0.182 RESID 187 (L): C 174.815 174.815 179.126 -4.311 RESID 187 (L): CA 57.975 57.975 57.957 0.018 RESID 187 (L): CB 41.924 41.924 41.608 0.316 RESID 187 (L): H 8.034 8.034 8.289 -0.255 RESID 188 (S): N 111.340 111.340 113.681 -2.341 RESID 188 (S): HA 3.205 3.205 4.142 -0.937 RESID 188 (S): C 171.627 171.627 175.654 -4.027 RESID 188 (S): CA 60.624 60.624 61.119 -0.495 RESID 188 (S): CB 62.962 62.962 62.935 0.027 RESID 188 (S): H 8.082 8.082 7.927 0.155 RESID 189 (N): N 116.522 116.522 116.826 -0.304 RESID 189 (N): HA 4.702 4.702 4.804 -0.102 RESID 189 (N): C 171.873 171.873 174.844 -2.971 RESID 189 (N): CA 52.786 52.786 52.583 0.203 RESID 189 (N): CB 40.082 40.082 38.339 1.743 RESID 189 (N): H 6.988 6.988 7.530 -0.542 RESID 190 (A): N 124.523 124.523 122.616 1.907 RESID 190 (A): HA 4.172 4.172 4.323 -0.151 RESID 190 (A): C 174.825 174.825 177.407 -2.582 RESID 190 (A): CA 52.558 52.558 52.187 0.371 RESID 190 (A): CB 19.092 19.092 19.975 -0.883 RESID 190 (A): H 6.904 6.904 7.140 -0.236 RESID 191 (S): N 118.882 118.882 114.783 4.099 RESID 191 (S): HA 4.417 4.417 4.298 0.119 RESID 191 (S): C 172.472 172.472 176.263 -3.791 RESID 191 (S): CA 57.063 57.063 58.126 -1.063 RESID 191 (S): CB 65.194 65.194 63.922 1.272 RESID 191 (S): H 8.837 8.837 8.515 0.322 RESID 192 (I): N 121.469 121.469 124.507 -3.038 RESID 192 (I): HA 3.554 3.554 3.754 -0.200 RESID 192 (I): C 175.254 175.254 178.149 -2.895 RESID 192 (I): CA 64.530 64.530 64.280 0.250 RESID 192 (I): CB 36.929 36.929 36.751 0.178 RESID 192 (I): H 8.719 8.719 8.570 0.149 RESID 193 (G): N 106.731 106.731 106.561 0.170 RESID 193 (G): C 174.145 174.145 176.692 -2.547 RESID 193 (G): CA 46.862 46.862 47.040 -0.178 RESID 193 (G): H 8.480 8.480 8.663 -0.183 RESID 194 (E): N 121.047 121.047 121.907 -0.860 RESID 194 (E): HA 4.132 4.132 4.393 -0.261 RESID 194 (E): C 177.310 177.310 179.062 -1.752 RESID 194 (E): CA 59.150 59.150 58.230 0.920 RESID 194 (E): CB 30.467 30.467 29.672 0.795 RESID 194 (E): H 7.699 7.699 7.946 -0.247 RESID 195 (L): N 119.422 119.422 120.038 -0.616 RESID 195 (L): HA 4.002 4.002 4.174 -0.172 RESID 195 (L): C 177.328 177.328 179.159 -1.831 RESID 195 (L): CA 57.922 57.922 57.533 0.389 RESID 195 (L): CB 43.573 43.573 41.807 1.766 RESID 195 (L): H 8.097 8.097 8.016 0.081 RESID 196 (E): N 121.048 121.048 120.069 0.979 RESID 196 (E): HA 3.690 3.690 4.274 -0.584 RESID 196 (E): C 175.754 175.754 178.582 -2.828 RESID 196 (E): CA 58.911 58.911 59.029 -0.118 RESID 196 (E): CB 29.121 29.121 29.700 -0.579 RESID 196 (E): H 9.227 9.227 8.488 0.739 RESID 197 (Q): N 116.225 116.225 117.181 -0.956 RESID 197 (Q): HA 4.045 4.045 4.214 -0.169 RESID 197 (Q): C 173.330 173.330 177.353 -4.023 RESID 197 (Q): CA 58.040 58.040 58.289 -0.249 RESID 197 (Q): CB 28.990 28.990 28.715 0.275 RESID 197 (Q): H 7.195 7.195 7.794 -0.599 RESID 198 (V): N 114.843 114.843 112.801 2.042 RESID 198 (V): HA 4.177 4.177 4.341 -0.164 RESID 198 (V): C 174.247 174.247 176.090 -1.843 RESID 198 (V): CA 63.886 63.886 63.425 0.462 RESID 198 (V): CB 33.828 33.828 33.570 0.258 RESID 198 (V): H 7.595 7.595 7.771 -0.176 RESID 199 (V): N 106.257 106.257 118.373 -12.116 RESID 199 (V): HA 4.682 4.682 4.493 0.189 RESID 199 (V): C 173.590 173.590 176.553 -2.963 RESID 199 (V): CA 60.622 60.622 62.130 -1.508 RESID 199 (V): CB 34.026 34.026 33.809 0.217 RESID 199 (V): H 7.741 7.741 7.741 0.000 RESID 200 (G): N 111.054 111.054 106.492 4.562 RESID 200 (G): C 170.792 170.792 173.431 -2.639 RESID 200 (G): CA 44.883 44.883 45.045 -0.162 RESID 200 (G): H 8.120 8.120 7.481 0.639 RESID 201 (Q): N 119.321 119.321 121.247 -1.926 RESID 201 (Q): HA 3.742 3.742 3.927 -0.185 RESID 201 (Q): C 174.447 174.447 177.721 -3.274 RESID 201 (Q): CA 60.615 60.615 59.363 1.252 RESID 201 (Q): CB 29.192 29.192 28.712 0.480 RESID 201 (Q): H 8.661 8.661 8.845 -0.184 RESID 202 (A): N 121.961 121.961 121.494 0.467 RESID 202 (A): HA 4.086 4.086 4.148 -0.062 RESID 202 (A): C 178.658 178.658 179.277 -0.619 RESID 202 (A): CA 55.675 55.675 55.044 0.631 RESID 202 (A): CB 18.003 18.003 17.716 0.287 RESID 202 (A): H 8.447 8.447 8.473 -0.026 RESID 203 (V): N 118.956 118.956 119.844 -0.888 RESID 203 (V): HA 3.761 3.761 3.619 0.142 RESID 203 (V): C 175.289 175.289 177.899 -2.610 RESID 203 (V): CA 65.398 65.398 65.801 -0.403 RESID 203 (V): CB 31.051 31.051 31.202 -0.151 RESID 203 (V): H 8.540 8.540 7.888 0.652 RESID 204 (A): N 122.844 122.844 122.061 0.783 RESID 204 (A): HA 3.738 3.738 3.907 -0.169 RESID 204 (A): C 176.373 176.373 179.900 -3.527 RESID 204 (A): CA 56.002 56.002 55.539 0.463 RESID 204 (A): CB 20.101 20.101 18.064 2.037 RESID 204 (A): H 8.025 8.025 8.287 -0.262 RESID 205 (Q): N 114.385 114.385 117.377 -2.992 RESID 205 (Q): HA 3.907 3.907 4.033 -0.126 RESID 205 (Q): C 176.477 176.477 178.808 -2.331 RESID 205 (Q): CA 59.128 59.128 58.747 0.381 RESID 205 (Q): CB 28.032 28.032 29.034 -1.002 RESID 205 (Q): H 7.824 7.824 8.209 -0.385 RESID 206 (Q): N 119.529 119.529 119.162 0.367 RESID 206 (Q): HA 4.093 4.093 4.130 -0.037 RESID 206 (Q): C 176.612 176.612 178.514 -1.902 RESID 206 (Q): CA 59.089 59.089 58.769 0.320 RESID 206 (Q): CB 28.639 28.639 28.564 0.075 RESID 206 (Q): H 7.467 7.467 7.772 -0.305 RESID 207 (I): N 121.512 121.512 121.522 -0.010 RESID 207 (I): HA 3.576 3.576 3.582 -0.006 RESID 207 (I): C 174.200 174.200 177.522 -3.322 RESID 207 (I): CA 65.601 65.601 65.970 -0.369 RESID 207 (I): CB 38.245 38.245 38.092 0.153 RESID 207 (I): H 8.548 8.548 8.364 0.184 RESID 208 (H): N 117.504 117.504 119.540 -2.036 RESID 208 (H): HA 4.389 4.389 4.185 0.204 RESID 208 (H): C 175.924 175.924 176.682 -0.758 RESID 208 (H): CA 60.063 60.063 59.233 0.830 RESID 208 (H): CB 29.758 29.758 30.788 -1.030 RESID 208 (H): H 8.305 8.305 8.293 0.012 RESID 209 (A): N 120.769 120.769 121.014 -0.245 RESID 209 (A): HA 3.990 3.990 3.872 0.118 RESID 209 (A): C 176.760 176.760 178.732 -1.972 RESID 209 (A): CA 54.878 54.878 54.093 0.785 RESID 209 (A): CB 18.149 18.149 17.890 0.259 RESID 209 (A): H 8.244 8.244 8.118 0.126 RESID 210 (F): N 119.492 119.492 120.145 -0.653 RESID 210 (F): HA 4.009 4.009 3.965 0.044 RESID 210 (F): C 174.749 174.749 176.012 -1.263 RESID 210 (F): CA 61.281 61.281 61.842 -0.561 RESID 210 (F): CB 39.234 39.234 39.120 0.114 RESID 210 (F): H 7.903 7.903 7.395 0.508 RESID 211 (F): N 113.158 113.158 111.799 1.359 RESID 211 (F): HA 4.376 4.376 4.515 -0.139 RESID 211 (F): C 173.560 173.560 176.698 -3.138 RESID 211 (F): CA 60.418 60.418 58.287 2.131 RESID 211 (F): CB 39.638 39.638 38.476 1.162 RESID 211 (F): H 7.491 7.491 7.095 0.396 RESID 212 (T): N 111.345 111.345 114.005 -2.660 RESID 212 (T): HA 4.322 4.322 4.170 0.152 RESID 212 (T): C 171.555 171.555 175.029 -3.474 RESID 212 (T): CA 62.668 62.668 64.715 -2.047 RESID 212 (T): CB 69.933 69.933 69.128 0.805 RESID 212 (T): H 7.543 7.543 7.140 0.403 RESID 213 (Q): N 123.165 123.165 121.988 1.177 RESID 213 (Q): HA 4.547 4.547 4.655 -0.108 RESID 213 (Q): C 170.915 170.915 174.162 -3.247 RESID 213 (Q): CA 53.866 53.866 53.191 0.675 RESID 213 (Q): CB 28.679 28.679 29.980 -1.301 RESID 213 (Q): H 7.684 7.684 7.857 -0.173 RESID 214 (P): HA 4.330 4.330 4.529 -0.199 RESID 214 (P): C 173.308 173.308 176.634 -3.326 RESID 214 (P): CA 63.434 63.434 62.533 0.900 RESID 214 (P): CB 31.934 31.934 32.635 -0.701 N HA C CA CB H RESID 134 (M): 0.819 -0.260 -1.984 1.051 0.366 -0.090 RESID 135 (L): -4.325 -0.442 -1.710 0.920 -0.611 -0.300 RESID 136 (V): -6.665 0.165 -2.779 -1.057 0.757 -0.258 RESID 137 (P): ----- -0.238 -1.767 0.698 -0.538 ----- RESID 138 (R): -0.145 0.097 -2.069 0.116 2.023 0.008 RESID 139 (G): -1.712 ----- -3.223 -0.086 ----- -0.077 RESID 140 (S): -2.585 ----- -1.638 0.141 0.850 -0.139 RESID 141 (S): 2.254 -0.363 -1.381 0.410 -0.653 -0.254 RESID 142 (K): -1.136 -0.252 -1.033 -0.350 -0.593 -0.302 RESID 143 (N): -2.798 -0.190 -2.599 -0.334 -0.401 0.036 RESID 144 (P): ----- 0.035 -3.399 -0.139 -0.014 ----- RESID 145 (L): 3.949 0.175 -0.555 -1.184 0.477 0.148 RESID 146 (L): 4.085 -0.557 -0.634 1.091 -2.842 -0.255 RESID 147 (G): 1.575 ----- -1.085 1.027 ----- 0.195 RESID 148 (K): 0.453 ----- ----- 1.788 -2.850 -0.569 RESID 149 (K): -0.596 -0.125 -0.462 0.320 -0.604 -0.188 RESID 150 (R): -3.798 -0.334 -1.552 -0.013 -0.481 -0.201 RESID 151 (A): -4.448 -0.364 -1.849 1.050 0.628 -0.299 RESID 152 (L): -1.395 -0.628 -0.880 1.595 -1.473 -0.281 RESID 153 (L): 0.036 -0.471 -1.360 0.910 -0.632 -0.246 RESID 154 (L): -5.922 -0.267 -1.286 0.564 0.745 -0.405 RESID 155 (S): -3.985 -0.370 -2.102 0.426 -0.522 -0.272 RESID 156 (E): -3.228 -0.158 -2.944 0.736 0.367 0.058 RESID 157 (P): ----- 0.015 -1.841 -0.463 0.097 ----- RESID 158 (S): 0.249 -0.120 -1.413 0.680 0.996 0.251 RESID 159 (L): 0.443 -0.391 -2.774 2.215 -1.586 0.549 RESID 160 (L): 1.154 -0.133 -2.574 0.133 0.723 -0.230 RESID 161 (R): 0.091 -0.258 -1.664 0.574 0.060 -0.841 RESID 162 (T): 0.830 -0.487 -3.077 2.199 -0.479 0.113 RESID 163 (V): -4.375 -0.114 -2.252 0.456 0.564 -0.268 RESID 164 (Q): 1.707 -0.438 -1.655 1.177 0.225 0.599 RESID 165 (Q): -2.775 -0.292 -2.245 1.166 -0.056 -0.643 RESID 166 (I): 1.281 -0.536 -2.984 1.664 0.227 0.130 RESID 167 (P): ----- -0.344 -4.336 0.832 -0.213 ----- RESID 168 (G): -2.960 ----- -3.663 -0.020 ----- -0.067 RESID 169 (V): -2.005 0.060 -2.753 -1.133 -1.543 0.336 RESID 170 (G): 2.231 ----- -1.597 0.389 ----- -0.133 RESID 171 (K): -4.346 -0.248 -1.704 1.459 0.350 0.202 RESID 172 (V): -1.894 -0.136 -1.262 0.965 0.006 0.652 RESID 173 (K): -3.148 -0.034 -2.898 0.616 1.157 -0.539 RESID 174 (A): -3.421 -0.254 -4.833 0.494 0.275 -0.140 RESID 175 (P): ----- -0.092 -2.270 0.264 -0.182 ----- RESID 176 (L): -3.010 -0.110 -1.587 -0.383 -0.279 -0.607 RESID 177 (L): 0.134 -0.179 -3.788 0.007 0.999 -0.897 RESID 178 (L): -2.619 -0.306 -2.390 -0.479 -0.430 -0.420 RESID 179 (Q): -0.451 -0.184 -3.274 0.368 0.119 -0.208 RESID 180 (K): -1.443 -0.097 -3.460 -0.752 0.097 -0.569 RESID 181 (F): -1.113 -0.076 -4.665 -1.206 0.992 0.116 RESID 182 (P): ----- 0.473 -2.476 -0.159 -0.589 ----- RESID 183 (S): 4.183 0.201 -3.162 0.275 2.756 0.181 RESID 184 (I): 1.779 -0.143 -1.336 -0.538 0.015 0.335 RESID 185 (Q): 2.473 -0.085 -2.608 0.839 -0.753 0.912 RESID 186 (Q): -1.792 -0.118 -2.296 1.456 0.717 0.167 RESID 187 (L): -1.179 0.182 -4.311 0.018 0.316 -0.255 RESID 188 (S): -2.341 -0.937 -4.027 -0.495 0.027 0.155 RESID 189 (N): -0.304 -0.102 -2.971 0.203 1.743 -0.542 RESID 190 (A): 1.907 -0.151 -2.582 0.371 -0.883 -0.236 RESID 191 (S): 4.099 0.119 -3.791 -1.063 1.272 0.322 RESID 192 (I): -3.038 -0.200 -2.895 0.250 0.178 0.149 RESID 193 (G): 0.170 ----- -2.547 -0.178 ----- -0.183 RESID 194 (E): -0.860 -0.261 -1.752 0.920 0.795 -0.247 RESID 195 (L): -0.616 -0.172 -1.831 0.389 1.766 0.081 RESID 196 (E): 0.979 -0.584 -2.828 -0.118 -0.579 0.739 RESID 197 (Q): -0.956 -0.169 -4.023 -0.249 0.275 -0.599 RESID 198 (V): 2.042 -0.164 -1.843 0.462 0.258 -0.176 RESID 199 (V): -12.116 0.189 -2.963 -1.508 0.217 0.000 RESID 200 (G): 4.562 ----- -2.639 -0.162 ----- 0.639 RESID 201 (Q): -1.926 -0.185 -3.274 1.252 0.480 -0.184 RESID 202 (A): 0.467 -0.062 -0.619 0.631 0.287 -0.026 RESID 203 (V): -0.888 0.142 -2.610 -0.403 -0.151 0.652 RESID 204 (A): 0.783 -0.169 -3.527 0.463 2.037 -0.262 RESID 205 (Q): -2.992 -0.126 -2.331 0.381 -1.002 -0.385 RESID 206 (Q): 0.367 -0.037 -1.902 0.320 0.075 -0.305 RESID 207 (I): -0.010 -0.006 -3.322 -0.369 0.153 0.184 RESID 208 (H): -2.036 0.204 -0.758 0.830 -1.030 0.012 RESID 209 (A): -0.245 0.118 -1.972 0.785 0.259 0.126 RESID 210 (F): -0.653 0.044 -1.263 -0.561 0.114 0.508 RESID 211 (F): 1.359 -0.139 -3.138 2.131 1.162 0.396 RESID 212 (T): -2.660 0.152 -3.474 -2.047 0.805 0.403 RESID 213 (Q): 1.177 -0.108 -3.247 0.675 -1.301 -0.173 RESID 214 (P): ----- -0.199 -3.326 0.900 -0.701 ----- DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 74 Average Difference: 0.855 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 86 Average Difference: 0.121 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 2.615 ppm Count: 81 Average Difference: 2.417 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 82 Average Difference: -0.313 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 76 Average Difference: -0.049 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 74 Average Difference: 0.053 +/- 0.374 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 3.860 0.689 RESID 133 (H): C 172.275 172.275 174.088 -1.813 RESID 133 (H): CA 56.202 56.202 58.452 -2.250 RESID 133 (H): CB 30.294 30.294 28.747 1.547 RESID 134 (M): N 120.816 120.816 114.879 5.937 RESID 134 (M): HA 4.357 4.357 4.638 -0.281 RESID 134 (M): C 172.968 172.968 174.352 -1.384 RESID 134 (M): CA 55.497 55.497 54.523 0.974 RESID 134 (M): CB 32.805 32.805 36.497 -3.692 RESID 134 (M): H 8.098 8.098 7.801 0.297 RESID 135 (L): N 123.498 123.498 127.680 -4.182 RESID 135 (L): HA 4.321 4.321 4.661 -0.340 RESID 135 (L): C 174.116 174.116 175.791 -1.675 RESID 135 (L): CA 55.163 55.163 54.149 1.014 RESID 135 (L): CB 42.265 42.265 42.655 -0.390 RESID 135 (L): H 8.193 8.193 7.914 0.279 RESID 136 (V): N 122.469 122.469 124.541 -2.072 RESID 136 (V): HA 4.369 4.369 4.446 -0.077 RESID 136 (V): C 171.506 171.506 174.137 -2.631 RESID 136 (V): CA 59.696 59.696 58.570 1.126 RESID 136 (V): CB 32.731 32.731 31.582 1.149 RESID 136 (V): H 8.018 8.018 7.901 0.117 RESID 137 (P): HA 4.358 4.358 4.410 -0.052 RESID 137 (P): C 174.241 174.241 176.280 -2.039 RESID 137 (P): CA 63.031 63.031 63.168 -0.137 RESID 137 (P): CB 31.916 31.916 32.130 -0.214 RESID 138 (R): N 121.990 121.990 123.507 -1.517 RESID 138 (R): HA 4.247 4.247 4.659 -0.412 RESID 138 (R): C 174.361 174.361 176.780 -2.419 RESID 138 (R): CA 56.496 56.496 55.692 0.804 RESID 138 (R): CB 30.731 30.731 31.474 -0.742 RESID 138 (R): H 8.449 8.449 8.475 -0.026 RESID 139 (G): N 110.513 110.513 109.097 1.416 RESID 139 (G): C 171.411 171.411 173.892 -2.481 RESID 139 (G): CA 45.260 45.260 44.850 0.410 RESID 139 (G): H 8.485 8.485 8.375 0.110 RESID 140 (S): N 115.549 115.549 116.661 -1.112 RESID 140 (S): C 171.654 171.654 173.642 -1.988 RESID 140 (S): CA 58.455 58.455 57.778 0.677 RESID 140 (S): CB 64.052 64.052 65.353 -1.301 RESID 140 (S): H 8.156 8.156 8.295 -0.139 RESID 141 (S): N 123.689 123.689 120.564 3.125 RESID 141 (S): HA 4.311 4.311 4.580 -0.269 RESID 141 (S): C 172.089 172.089 174.728 -2.639 RESID 141 (S): CA 58.751 58.751 58.551 0.200 RESID 141 (S): CB 63.675 63.675 63.206 0.469 RESID 141 (S): H 8.276 8.276 8.640 -0.364 RESID 142 (K): N 122.762 122.762 125.288 -2.526 RESID 142 (K): HA 4.281 4.281 4.388 -0.107 RESID 142 (K): C 173.230 173.230 176.376 -3.146 RESID 142 (K): CA 56.080 56.080 56.652 -0.572 RESID 142 (K): CB 32.971 32.971 33.291 -0.320 RESID 142 (K): H 8.255 8.255 8.708 -0.453 RESID 143 (N): N 120.224 120.224 119.712 0.512 RESID 143 (N): HA 4.901 4.901 5.020 -0.119 RESID 143 (N): C 171.174 171.174 173.238 -2.064 RESID 143 (N): CA 51.156 51.156 50.738 0.418 RESID 143 (N): CB 38.944 38.944 39.474 -0.530 RESID 143 (N): H 8.251 8.251 8.040 0.211 RESID 144 (P): HA 4.359 4.359 4.527 -0.168 RESID 144 (P): C 174.460 174.460 177.286 -2.826 RESID 144 (P): CA 63.616 63.616 62.667 0.949 RESID 144 (P): CB 31.988 31.988 33.117 -1.129 RESID 145 (L): N 120.059 120.059 122.846 -2.787 RESID 145 (L): HA 4.232 4.232 4.121 0.111 RESID 145 (L): C 174.882 174.882 177.624 -2.742 RESID 145 (L): CA 55.496 55.496 57.060 -1.564 RESID 145 (L): CB 41.789 41.789 42.002 -0.213 RESID 145 (L): H 8.132 8.132 8.477 -0.345 RESID 146 (L): N 121.075 121.075 117.756 3.319 RESID 146 (L): HA 4.275 4.275 4.539 -0.264 RESID 146 (L): C 175.130 175.130 177.145 -2.015 RESID 146 (L): CA 55.386 55.386 54.523 0.863 RESID 146 (L): CB 42.294 42.294 42.820 -0.526 RESID 146 (L): H 7.768 7.768 7.791 -0.023 RESID 147 (G): N 109.343 109.343 109.308 0.035 RESID 147 (G): C 171.604 171.604 173.947 -2.343 RESID 147 (G): CA 45.416 45.416 44.350 1.066 RESID 147 (G): H 8.241 8.241 8.191 0.050 RESID 148 (K): N 120.898 120.898 121.272 -0.374 RESID 148 (K): CA 56.539 56.539 55.839 0.700 RESID 148 (K): CB 32.892 32.892 33.011 -0.120 RESID 148 (K): H 8.080 8.080 8.415 -0.335 RESID 149 (K): N 121.952 121.952 121.810 0.142 RESID 149 (K): HA 4.226 4.226 4.139 0.087 RESID 149 (K): C 174.134 174.134 176.418 -2.284 RESID 149 (K): CA 56.672 56.672 56.451 0.221 RESID 149 (K): CB 32.888 32.888 31.023 1.865 RESID 149 (K): H 8.278 8.278 8.487 -0.209 RESID 150 (R): N 122.068 122.068 123.811 -1.743 RESID 150 (R): HA 4.194 4.194 4.528 -0.334 RESID 150 (R): C 173.380 173.380 175.540 -2.160 RESID 150 (R): CA 56.557 56.557 54.320 2.237 RESID 150 (R): CB 30.691 30.691 29.498 1.193 RESID 150 (R): H 8.267 8.267 8.204 0.063 RESID 151 (A): N 124.570 124.570 129.114 -4.544 RESID 151 (A): HA 4.215 4.215 4.418 -0.203 RESID 151 (A): C 175.013 175.013 176.638 -1.625 RESID 151 (A): CA 52.718 52.718 52.331 0.387 RESID 151 (A): CB 19.103 19.103 18.811 0.292 RESID 151 (A): H 8.233 8.233 8.591 -0.358 RESID 152 (L): N 121.127 121.127 125.823 -4.696 RESID 152 (L): HA 4.271 4.271 4.637 -0.366 RESID 152 (L): C 174.537 174.537 175.407 -0.870 RESID 152 (L): CA 55.483 55.483 54.371 1.112 RESID 152 (L): CB 42.316 42.316 45.151 -2.835 RESID 152 (L): H 8.074 8.074 8.221 -0.147 RESID 153 (L): N 122.758 122.758 123.853 -1.095 RESID 153 (L): HA 4.259 4.259 4.622 -0.363 RESID 153 (L): C 174.440 174.440 176.783 -2.343 RESID 153 (L): CA 55.333 55.333 54.625 0.708 RESID 153 (L): CB 42.213 42.213 42.334 -0.121 RESID 153 (L): H 8.120 8.120 8.386 -0.266 RESID 154 (L): N 122.436 122.436 122.964 -0.528 RESID 154 (L): HA 4.335 4.335 4.611 -0.276 RESID 154 (L): C 174.442 174.442 176.102 -1.660 RESID 154 (L): CA 55.120 55.120 54.263 0.857 RESID 154 (L): CB 42.321 42.321 39.321 3.000 RESID 154 (L): H 8.113 8.113 8.438 -0.325 RESID 155 (S): N 115.934 115.934 120.623 -4.689 RESID 155 (S): HA 4.394 4.394 4.633 -0.239 RESID 155 (S): C 171.305 171.305 173.718 -2.413 RESID 155 (S): CA 58.354 58.354 58.177 0.177 RESID 155 (S): CB 63.907 63.907 64.337 -0.430 RESID 155 (S): H 8.085 8.085 8.088 -0.003 RESID 156 (E): N 123.889 123.889 126.385 -2.496 RESID 156 (E): HA 4.524 4.524 4.663 -0.139 RESID 156 (E): C 172.238 172.238 174.981 -2.743 RESID 156 (E): CA 54.405 54.405 53.048 1.357 RESID 156 (E): CB 29.734 29.734 30.388 -0.654 RESID 156 (E): H 8.300 8.300 8.290 0.010 RESID 157 (P): HA 4.367 4.367 4.384 -0.017 RESID 157 (P): C 175.106 175.106 177.293 -2.187 RESID 157 (P): CA 63.568 63.568 63.014 0.554 RESID 157 (P): CB 32.072 32.072 32.161 -0.089 RESID 158 (S): N 115.276 115.276 119.966 -4.690 RESID 158 (S): HA 4.341 4.341 4.228 0.113 RESID 158 (S): C 173.174 173.174 174.262 -1.088 RESID 158 (S): CA 59.035 59.035 58.463 0.572 RESID 158 (S): CB 63.401 63.401 62.014 1.387 RESID 158 (S): H 8.356 8.356 8.801 -0.445 RESID 159 (L): N 126.925 126.925 122.634 4.291 RESID 159 (L): HA 4.164 4.164 4.488 -0.324 RESID 159 (L): C 175.170 175.170 177.271 -2.101 RESID 159 (L): CA 57.937 57.937 55.604 2.333 RESID 159 (L): CB 41.640 41.640 42.105 -0.465 RESID 159 (L): H 8.412 8.412 8.182 0.230 RESID 160 (L): N 118.775 118.775 116.154 2.621 RESID 160 (L): HA 3.833 3.833 3.958 -0.125 RESID 160 (L): C 175.413 175.413 178.155 -2.742 RESID 160 (L): CA 58.492 58.492 57.961 0.531 RESID 160 (L): CB 41.447 41.447 41.175 0.272 RESID 160 (L): H 7.981 7.981 7.353 0.628 RESID 161 (R): N 117.104 117.104 116.947 0.157 RESID 161 (R): HA 3.909 3.909 4.122 -0.213 RESID 161 (R): C 175.815 175.815 177.030 -1.215 RESID 161 (R): CA 59.036 59.036 58.679 0.357 RESID 161 (R): CB 29.695 29.695 29.433 0.262 RESID 161 (R): H 7.712 7.712 8.283 -0.571 RESID 162 (T): N 115.756 115.756 115.414 0.342 RESID 162 (T): HA 3.820 3.820 4.548 -0.728 RESID 162 (T): C 173.611 173.611 176.336 -2.725 RESID 162 (T): CA 66.867 66.867 65.655 1.212 RESID 162 (T): CB 68.815 68.815 69.417 -0.602 RESID 162 (T): H 7.891 7.891 7.681 0.210 RESID 163 (V): N 118.971 118.971 122.660 -3.689 RESID 163 (V): HA 3.538 3.538 3.737 -0.199 RESID 163 (V): C 174.644 174.644 176.484 -1.840 RESID 163 (V): CA 65.928 65.928 66.164 -0.236 RESID 163 (V): CB 31.644 31.644 31.707 -0.063 RESID 163 (V): H 8.151 8.151 8.468 -0.317 RESID 164 (Q): N 116.280 116.280 115.602 0.678 RESID 164 (Q): HA 3.791 3.791 4.139 -0.348 RESID 164 (Q): C 174.600 174.600 176.255 -1.655 RESID 164 (Q): CA 58.194 58.194 57.337 0.857 RESID 164 (Q): CB 28.641 28.641 28.457 0.184 RESID 164 (Q): H 8.198 8.198 7.563 0.635 RESID 165 (Q): N 114.153 114.153 116.828 -2.675 RESID 165 (Q): HA 4.075 4.075 4.367 -0.292 RESID 165 (Q): C 173.327 173.327 176.013 -2.686 RESID 165 (Q): CA 55.807 55.807 54.903 0.904 RESID 165 (Q): CB 29.171 29.171 29.641 -0.470 RESID 165 (Q): H 7.181 7.181 7.552 -0.371 RESID 166 (I): N 125.188 125.188 124.110 1.078 RESID 166 (I): HA 3.475 3.475 3.855 -0.380 RESID 166 (I): C 171.731 171.731 173.730 -1.999 RESID 166 (I): CA 60.504 60.504 58.651 1.853 RESID 166 (I): CB 37.676 37.676 37.884 -0.208 RESID 166 (I): H 7.295 7.295 7.015 0.280 RESID 167 (P): HA 4.065 4.065 4.353 -0.287 RESID 167 (P): C 172.846 172.846 177.054 -4.208 RESID 167 (P): CA 64.504 64.504 63.857 0.647 RESID 167 (P): CB 31.753 31.753 32.040 -0.287 RESID 168 (G): N 108.505 108.505 110.926 -2.421 RESID 168 (G): C 171.852 171.852 175.409 -3.557 RESID 168 (G): CA 45.089 45.089 45.339 -0.250 RESID 168 (G): H 8.167 8.167 8.216 -0.049 RESID 169 (V): N 120.690 120.690 123.792 -3.102 RESID 169 (V): HA 3.813 3.813 3.783 0.030 RESID 169 (V): C 173.601 173.601 176.270 -2.669 RESID 169 (V): CA 64.821 64.821 65.016 -0.195 RESID 169 (V): CB 30.891 30.891 32.436 -1.545 RESID 169 (V): H 7.752 7.752 7.583 0.169 RESID 170 (G): N 106.148 106.148 105.611 0.537 RESID 170 (G): C 171.139 171.139 172.575 -1.436 RESID 170 (G): CA 45.086 45.086 44.603 0.482 RESID 170 (G): H 7.621 7.621 7.454 0.167 RESID 171 (K): N 116.745 116.745 120.265 -3.520 RESID 171 (K): HA 3.919 3.919 4.234 -0.315 RESID 171 (K): C 175.899 175.899 177.565 -1.666 RESID 171 (K): CA 59.123 59.123 56.975 2.148 RESID 171 (K): CB 33.035 33.035 32.993 0.042 RESID 171 (K): H 8.447 8.447 8.239 0.208 RESID 172 (V): N 118.206 118.206 120.383 -2.177 RESID 172 (V): HA 3.846 3.846 3.959 -0.113 RESID 172 (V): C 175.282 175.282 176.860 -1.578 RESID 172 (V): CA 65.146 65.146 64.272 0.875 RESID 172 (V): CB 31.895 31.895 31.980 -0.085 RESID 172 (V): H 8.332 8.332 7.728 0.604 RESID 173 (K): N 115.136 115.136 118.161 -3.025 RESID 173 (K): HA 4.263 4.263 4.311 -0.048 RESID 173 (K): C 174.708 174.708 177.404 -2.696 RESID 173 (K): CA 57.231 57.231 57.309 -0.078 RESID 173 (K): CB 33.157 33.157 32.273 0.884 RESID 173 (K): H 7.577 7.577 8.133 -0.556 RESID 174 (A): N 120.521 120.521 124.489 -3.968 RESID 174 (A): HA 3.891 3.891 4.177 -0.286 RESID 174 (A): C 172.263 172.263 177.254 -4.991 RESID 174 (A): CA 57.246 57.246 56.115 1.131 RESID 174 (A): CB 16.818 16.818 16.516 0.302 RESID 174 (A): H 7.343 7.343 8.450 -1.107 RESID 175 (P): HA 4.139 4.139 4.281 -0.142 RESID 175 (P): C 176.337 176.337 177.481 -1.144 RESID 175 (P): CA 65.832 65.832 65.227 0.605 RESID 175 (P): CB 31.012 31.012 31.166 -0.155 RESID 176 (L): N 116.309 116.309 117.558 -1.249 RESID 176 (L): HA 4.033 4.033 4.274 -0.241 RESID 176 (L): C 177.160 177.160 178.728 -1.568 RESID 176 (L): CA 57.268 57.268 56.989 0.279 RESID 176 (L): CB 41.489 41.489 42.075 -0.586 RESID 176 (L): H 6.713 6.713 7.179 -0.466 RESID 177 (L): N 118.755 118.755 119.828 -1.073 RESID 177 (L): HA 4.062 4.062 4.206 -0.144 RESID 177 (L): C 175.631 175.631 178.537 -2.906 RESID 177 (L): CA 57.865 57.865 57.712 0.154 RESID 177 (L): CB 42.542 42.542 41.832 0.710 RESID 177 (L): H 7.660 7.660 7.813 -0.153 RESID 178 (L): N 117.692 117.692 116.618 1.074 RESID 178 (L): HA 4.134 4.134 4.464 -0.330 RESID 178 (L): C 175.473 175.473 177.849 -2.376 RESID 178 (L): CA 56.561 56.561 56.046 0.515 RESID 178 (L): CB 41.530 41.530 41.073 0.457 RESID 178 (L): H 7.764 7.764 8.044 -0.280 RESID 179 (Q): N 116.247 116.247 116.189 0.058 RESID 179 (Q): HA 3.927 3.927 4.198 -0.271 RESID 179 (Q): C 174.539 174.539 177.079 -2.540 RESID 179 (Q): CA 58.155 58.155 57.648 0.507 RESID 179 (Q): CB 28.664 28.664 28.950 -0.286 RESID 179 (Q): H 7.400 7.400 7.449 -0.049 RESID 180 (K): N 116.455 116.455 118.158 -1.703 RESID 180 (K): HA 3.929 3.929 4.204 -0.275 RESID 180 (K): C 172.875 172.875 176.380 -3.505 RESID 180 (K): CA 56.402 56.402 56.782 -0.380 RESID 180 (K): CB 33.473 33.473 34.124 -0.651 RESID 180 (K): H 6.811 6.811 7.676 -0.865 RESID 181 (F): N 117.211 117.211 119.657 -2.446 RESID 181 (F): HA 4.876 4.876 4.930 -0.054 RESID 181 (F): C 169.426 169.426 174.180 -4.754 RESID 181 (F): CA 53.706 53.706 55.407 -1.701 RESID 181 (F): CB 39.639 39.639 38.773 0.866 RESID 181 (F): H 8.188 8.188 8.197 -0.009 RESID 182 (P): HA 4.725 4.725 4.410 0.315 RESID 182 (P): C 173.784 173.784 176.466 -2.682 RESID 182 (P): CA 64.786 64.786 64.430 0.356 RESID 182 (P): CB 31.535 31.535 32.034 -0.499 RESID 183 (S): N 111.938 111.938 111.383 0.555 RESID 183 (S): HA 4.713 4.713 4.607 0.106 RESID 183 (S): C 171.493 171.493 174.930 -3.437 RESID 183 (S): CA 56.596 56.596 56.758 -0.162 RESID 183 (S): CB 66.911 66.911 65.035 1.875 RESID 183 (S): H 7.600 7.600 7.683 -0.083 RESID 184 (I): N 122.582 122.582 121.213 1.369 RESID 184 (I): HA 3.721 3.721 3.689 0.032 RESID 184 (I): C 175.198 175.198 176.930 -1.732 RESID 184 (I): CA 63.370 63.370 64.176 -0.806 RESID 184 (I): CB 37.080 37.080 37.513 -0.433 RESID 184 (I): H 9.208 9.208 8.773 0.435 RESID 185 (Q): N 121.937 121.937 120.243 1.694 RESID 185 (Q): HA 3.828 3.828 3.876 -0.048 RESID 185 (Q): C 175.550 175.550 178.217 -2.667 RESID 185 (Q): CA 59.681 59.681 59.255 0.426 RESID 185 (Q): CB 27.655 27.655 27.562 0.093 RESID 185 (Q): H 8.658 8.658 8.139 0.519 RESID 186 (Q): N 116.878 116.878 119.387 -2.509 RESID 186 (Q): HA 4.022 4.022 4.099 -0.077 RESID 186 (Q): C 176.013 176.013 178.497 -2.484 RESID 186 (Q): CA 58.967 58.967 57.764 1.203 RESID 186 (Q): CB 29.740 29.740 28.520 1.220 RESID 186 (Q): H 7.695 7.695 7.728 -0.033 RESID 187 (L): N 120.828 120.828 121.378 -0.550 RESID 187 (L): HA 3.496 3.496 3.028 0.468 RESID 187 (L): C 174.815 174.815 178.987 -4.172 RESID 187 (L): CA 57.975 57.975 57.819 0.156 RESID 187 (L): CB 41.924 41.924 41.633 0.291 RESID 187 (L): H 8.034 8.034 7.897 0.137 RESID 188 (S): N 111.340 111.340 113.719 -2.379 RESID 188 (S): HA 3.205 3.205 4.070 -0.865 RESID 188 (S): C 171.627 171.627 175.951 -4.324 RESID 188 (S): CA 60.624 60.624 61.191 -0.567 RESID 188 (S): CB 62.962 62.962 63.119 -0.157 RESID 188 (S): H 8.082 8.082 7.959 0.123 RESID 189 (N): N 116.522 116.522 118.375 -1.853 RESID 189 (N): HA 4.702 4.702 4.688 0.014 RESID 189 (N): C 171.873 171.873 175.069 -3.196 RESID 189 (N): CA 52.786 52.786 53.002 -0.216 RESID 189 (N): CB 40.082 40.082 38.783 1.298 RESID 189 (N): H 6.988 6.988 7.453 -0.465 RESID 190 (A): N 124.523 124.523 121.562 2.961 RESID 190 (A): HA 4.172 4.172 4.450 -0.278 RESID 190 (A): C 174.825 174.825 177.276 -2.451 RESID 190 (A): CA 52.558 52.558 52.307 0.251 RESID 190 (A): CB 19.092 19.092 20.130 -1.038 RESID 190 (A): H 6.904 6.904 7.176 -0.272 RESID 191 (S): N 118.882 118.882 115.679 3.203 RESID 191 (S): HA 4.417 4.417 4.333 0.084 RESID 191 (S): C 172.472 172.472 176.224 -3.752 RESID 191 (S): CA 57.063 57.063 57.608 -0.546 RESID 191 (S): CB 65.194 65.194 64.059 1.135 RESID 191 (S): H 8.837 8.837 8.591 0.246 RESID 192 (I): N 121.469 121.469 121.854 -0.385 RESID 192 (I): HA 3.554 3.554 3.735 -0.181 RESID 192 (I): C 175.254 175.254 178.141 -2.887 RESID 192 (I): CA 64.530 64.530 63.708 0.822 RESID 192 (I): CB 36.929 36.929 37.170 -0.241 RESID 192 (I): H 8.719 8.719 8.489 0.230 RESID 193 (G): N 106.731 106.731 106.878 -0.147 RESID 193 (G): C 174.145 174.145 176.586 -2.441 RESID 193 (G): CA 46.862 46.862 47.222 -0.360 RESID 193 (G): H 8.480 8.480 8.612 -0.132 RESID 194 (E): N 121.047 121.047 122.282 -1.235 RESID 194 (E): HA 4.132 4.132 4.271 -0.139 RESID 194 (E): C 177.310 177.310 179.300 -1.990 RESID 194 (E): CA 59.150 59.150 58.231 0.919 RESID 194 (E): CB 30.467 30.467 29.573 0.894 RESID 194 (E): H 7.699 7.699 7.901 -0.202 RESID 195 (L): N 119.422 119.422 119.993 -0.571 RESID 195 (L): HA 4.002 4.002 4.174 -0.172 RESID 195 (L): C 177.328 177.328 179.042 -1.714 RESID 195 (L): CA 57.922 57.922 57.873 0.049 RESID 195 (L): CB 43.573 43.573 41.731 1.842 RESID 195 (L): H 8.097 8.097 8.112 -0.015 RESID 196 (E): N 121.048 121.048 119.772 1.276 RESID 196 (E): HA 3.690 3.690 4.215 -0.525 RESID 196 (E): C 175.754 175.754 179.284 -3.530 RESID 196 (E): CA 58.911 58.911 59.390 -0.479 RESID 196 (E): CB 29.121 29.121 29.354 -0.233 RESID 196 (E): H 9.227 9.227 8.411 0.816 RESID 197 (Q): N 116.225 116.225 117.150 -0.925 RESID 197 (Q): HA 4.045 4.045 4.125 -0.080 RESID 197 (Q): C 173.330 173.330 177.318 -3.988 RESID 197 (Q): CA 58.040 58.040 58.174 -0.134 RESID 197 (Q): CB 28.990 28.990 29.063 -0.073 RESID 197 (Q): H 7.195 7.195 7.692 -0.497 RESID 198 (V): N 114.843 114.843 110.248 4.595 RESID 198 (V): HA 4.177 4.177 4.307 -0.130 RESID 198 (V): C 174.247 174.247 175.604 -1.357 RESID 198 (V): CA 63.886 63.886 63.825 0.061 RESID 198 (V): CB 33.828 33.828 32.679 1.149 RESID 198 (V): H 7.595 7.595 7.239 0.356 RESID 199 (V): N 106.257 106.257 118.865 -12.608 RESID 199 (V): HA 4.682 4.682 4.591 0.091 RESID 199 (V): C 173.590 173.590 176.107 -2.517 RESID 199 (V): CA 60.622 60.622 62.968 -2.346 RESID 199 (V): CB 34.026 34.026 33.332 0.694 RESID 199 (V): H 7.741 7.741 8.365 -0.624 RESID 200 (G): N 111.054 111.054 106.612 4.442 RESID 200 (G): C 170.792 170.792 173.594 -2.802 RESID 200 (G): CA 44.883 44.883 45.686 -0.803 RESID 200 (G): H 8.120 8.120 7.515 0.605 RESID 201 (Q): N 119.321 119.321 121.596 -2.275 RESID 201 (Q): HA 3.742 3.742 3.963 -0.221 RESID 201 (Q): C 174.447 174.447 177.589 -3.142 RESID 201 (Q): CA 60.615 60.615 59.424 1.191 RESID 201 (Q): CB 29.192 29.192 28.581 0.611 RESID 201 (Q): H 8.661 8.661 8.736 -0.075 RESID 202 (A): N 121.961 121.961 122.660 -0.699 RESID 202 (A): HA 4.086 4.086 4.220 -0.134 RESID 202 (A): C 178.658 178.658 179.292 -0.634 RESID 202 (A): CA 55.675 55.675 54.767 0.908 RESID 202 (A): CB 18.003 18.003 17.827 0.176 RESID 202 (A): H 8.447 8.447 8.388 0.059 RESID 203 (V): N 118.956 118.956 118.794 0.162 RESID 203 (V): HA 3.761 3.761 3.834 -0.073 RESID 203 (V): C 175.289 175.289 178.236 -2.947 RESID 203 (V): CA 65.398 65.398 64.981 0.417 RESID 203 (V): CB 31.051 31.051 30.755 0.296 RESID 203 (V): H 8.540 8.540 7.844 0.696 RESID 204 (A): N 122.844 122.844 123.247 -0.403 RESID 204 (A): HA 3.738 3.738 3.905 -0.167 RESID 204 (A): C 176.373 176.373 179.475 -3.102 RESID 204 (A): CA 56.002 56.002 55.577 0.425 RESID 204 (A): CB 20.101 20.101 18.066 2.035 RESID 204 (A): H 8.025 8.025 8.543 -0.518 RESID 205 (Q): N 114.385 114.385 116.998 -2.613 RESID 205 (Q): HA 3.907 3.907 3.936 -0.029 RESID 205 (Q): C 176.477 176.477 178.645 -2.168 RESID 205 (Q): CA 59.128 59.128 59.249 -0.121 RESID 205 (Q): CB 28.032 28.032 28.867 -0.835 RESID 205 (Q): H 7.824 7.824 8.077 -0.253 RESID 206 (Q): N 119.529 119.529 119.060 0.469 RESID 206 (Q): HA 4.093 4.093 4.187 -0.094 RESID 206 (Q): C 176.612 176.612 178.444 -1.832 RESID 206 (Q): CA 59.089 59.089 58.359 0.730 RESID 206 (Q): CB 28.639 28.639 28.023 0.616 RESID 206 (Q): H 7.467 7.467 7.644 -0.177 RESID 207 (I): N 121.512 121.512 121.949 -0.437 RESID 207 (I): HA 3.576 3.576 3.588 -0.012 RESID 207 (I): C 174.200 174.200 177.561 -3.361 RESID 207 (I): CA 65.601 65.601 65.954 -0.353 RESID 207 (I): CB 38.245 38.245 38.041 0.204 RESID 207 (I): H 8.548 8.548 7.906 0.642 RESID 208 (H): N 117.504 117.504 120.051 -2.547 RESID 208 (H): HA 4.389 4.389 3.940 0.449 RESID 208 (H): C 175.924 175.924 177.006 -1.082 RESID 208 (H): CA 60.063 60.063 59.699 0.364 RESID 208 (H): CB 29.758 29.758 30.627 -0.869 RESID 208 (H): H 8.305 8.305 8.546 -0.241 RESID 209 (A): N 120.769 120.769 120.924 -0.155 RESID 209 (A): HA 3.990 3.990 3.850 0.140 RESID 209 (A): C 176.760 176.760 178.778 -2.018 RESID 209 (A): CA 54.878 54.878 54.487 0.391 RESID 209 (A): CB 18.149 18.149 17.950 0.199 RESID 209 (A): H 8.244 8.244 8.547 -0.303 RESID 210 (F): N 119.492 119.492 120.180 -0.688 RESID 210 (F): HA 4.009 4.009 4.021 -0.012 RESID 210 (F): C 174.749 174.749 176.022 -1.273 RESID 210 (F): CA 61.281 61.281 61.738 -0.457 RESID 210 (F): CB 39.234 39.234 39.293 -0.059 RESID 210 (F): H 7.903 7.903 7.404 0.499 RESID 211 (F): N 113.158 113.158 111.481 1.677 RESID 211 (F): HA 4.376 4.376 4.608 -0.232 RESID 211 (F): C 173.560 173.560 176.520 -2.960 RESID 211 (F): CA 60.418 60.418 57.906 2.512 RESID 211 (F): CB 39.638 39.638 38.596 1.042 RESID 211 (F): H 7.491 7.491 7.056 0.435 RESID 212 (T): N 111.345 111.345 114.204 -2.859 RESID 212 (T): HA 4.322 4.322 4.103 0.219 RESID 212 (T): C 171.555 171.555 174.926 -3.371 RESID 212 (T): CA 62.668 62.668 64.823 -2.155 RESID 212 (T): CB 69.933 69.933 68.814 1.119 RESID 212 (T): H 7.543 7.543 6.982 0.561 RESID 213 (Q): N 123.165 123.165 121.679 1.486 RESID 213 (Q): HA 4.547 4.547 4.593 -0.046 RESID 213 (Q): C 170.915 170.915 173.928 -3.013 RESID 213 (Q): CA 53.866 53.866 52.672 1.194 RESID 213 (Q): CB 28.679 28.679 29.809 -1.130 RESID 213 (Q): H 7.684 7.684 7.792 -0.108 RESID 214 (P): HA 4.330 4.330 4.482 -0.152 RESID 214 (P): C 173.308 173.308 176.260 -2.952 RESID 214 (P): CA 63.434 63.434 62.619 0.815 RESID 214 (P): CB 31.934 31.934 32.806 -0.872 N HA C CA CB H RESID 134 (M): 5.937 -0.281 -1.384 0.974 -3.692 0.297 RESID 135 (L): -4.182 -0.340 -1.675 1.014 -0.390 0.279 RESID 136 (V): -2.072 -0.077 -2.631 1.126 1.149 0.117 RESID 137 (P): ----- -0.052 -2.039 -0.137 -0.214 ----- RESID 138 (R): -1.517 -0.412 -2.419 0.804 -0.742 -0.026 RESID 139 (G): 1.416 ----- -2.481 0.410 ----- 0.110 RESID 140 (S): -1.112 ----- -1.988 0.677 -1.301 -0.139 RESID 141 (S): 3.125 -0.269 -2.639 0.200 0.469 -0.364 RESID 142 (K): -2.526 -0.107 -3.146 -0.572 -0.320 -0.453 RESID 143 (N): 0.512 -0.119 -2.064 0.418 -0.530 0.211 RESID 144 (P): ----- -0.168 -2.826 0.949 -1.129 ----- RESID 145 (L): -2.787 0.111 -2.742 -1.564 -0.213 -0.345 RESID 146 (L): 3.319 -0.264 -2.015 0.863 -0.526 -0.023 RESID 147 (G): 0.035 ----- -2.343 1.066 ----- 0.050 RESID 148 (K): -0.374 ----- ----- 0.700 -0.120 -0.335 RESID 149 (K): 0.142 0.087 -2.284 0.221 1.865 -0.209 RESID 150 (R): -1.743 -0.334 -2.160 2.237 1.193 0.063 RESID 151 (A): -4.544 -0.203 -1.625 0.387 0.292 -0.358 RESID 152 (L): -4.696 -0.366 -0.870 1.112 -2.835 -0.147 RESID 153 (L): -1.095 -0.363 -2.343 0.708 -0.121 -0.266 RESID 154 (L): -0.528 -0.276 -1.660 0.857 3.000 -0.325 RESID 155 (S): -4.689 -0.239 -2.413 0.177 -0.430 -0.003 RESID 156 (E): -2.496 -0.139 -2.743 1.357 -0.654 0.010 RESID 157 (P): ----- -0.017 -2.187 0.554 -0.089 ----- RESID 158 (S): -4.690 0.113 -1.088 0.572 1.387 -0.445 RESID 159 (L): 4.291 -0.324 -2.101 2.333 -0.465 0.230 RESID 160 (L): 2.621 -0.125 -2.742 0.531 0.272 0.628 RESID 161 (R): 0.157 -0.213 -1.215 0.357 0.262 -0.571 RESID 162 (T): 0.342 -0.728 -2.725 1.212 -0.602 0.210 RESID 163 (V): -3.689 -0.199 -1.840 -0.236 -0.063 -0.317 RESID 164 (Q): 0.678 -0.348 -1.655 0.857 0.184 0.635 RESID 165 (Q): -2.675 -0.292 -2.686 0.904 -0.470 -0.371 RESID 166 (I): 1.078 -0.380 -1.999 1.853 -0.208 0.280 RESID 167 (P): ----- -0.287 -4.208 0.647 -0.287 ----- RESID 168 (G): -2.421 ----- -3.557 -0.250 ----- -0.049 RESID 169 (V): -3.102 0.030 -2.669 -0.195 -1.545 0.169 RESID 170 (G): 0.537 ----- -1.436 0.482 ----- 0.167 RESID 171 (K): -3.520 -0.315 -1.666 2.148 0.042 0.208 RESID 172 (V): -2.177 -0.113 -1.578 0.875 -0.085 0.604 RESID 173 (K): -3.025 -0.048 -2.696 -0.078 0.884 -0.556 RESID 174 (A): -3.968 -0.286 -4.991 1.131 0.302 -1.107 RESID 175 (P): ----- -0.142 -1.144 0.605 -0.155 ----- RESID 176 (L): -1.249 -0.241 -1.568 0.279 -0.586 -0.466 RESID 177 (L): -1.073 -0.144 -2.906 0.154 0.710 -0.153 RESID 178 (L): 1.074 -0.330 -2.376 0.515 0.457 -0.280 RESID 179 (Q): 0.058 -0.271 -2.540 0.507 -0.286 -0.049 RESID 180 (K): -1.703 -0.275 -3.505 -0.380 -0.651 -0.865 RESID 181 (F): -2.446 -0.054 -4.754 -1.701 0.866 -0.009 RESID 182 (P): ----- 0.315 -2.682 0.356 -0.499 ----- RESID 183 (S): 0.555 0.106 -3.437 -0.162 1.875 -0.083 RESID 184 (I): 1.369 0.032 -1.732 -0.806 -0.433 0.435 RESID 185 (Q): 1.694 -0.048 -2.667 0.426 0.093 0.519 RESID 186 (Q): -2.509 -0.077 -2.484 1.203 1.220 -0.033 RESID 187 (L): -0.550 0.468 -4.172 0.156 0.291 0.137 RESID 188 (S): -2.379 -0.865 -4.324 -0.567 -0.157 0.123 RESID 189 (N): -1.853 0.014 -3.196 -0.216 1.298 -0.465 RESID 190 (A): 2.961 -0.278 -2.451 0.251 -1.038 -0.272 RESID 191 (S): 3.203 0.084 -3.752 -0.546 1.135 0.246 RESID 192 (I): -0.385 -0.181 -2.887 0.822 -0.241 0.230 RESID 193 (G): -0.147 ----- -2.441 -0.360 ----- -0.132 RESID 194 (E): -1.235 -0.139 -1.990 0.919 0.894 -0.202 RESID 195 (L): -0.571 -0.172 -1.714 0.049 1.842 -0.015 RESID 196 (E): 1.276 -0.525 -3.530 -0.479 -0.233 0.816 RESID 197 (Q): -0.925 -0.080 -3.988 -0.134 -0.073 -0.497 RESID 198 (V): 4.595 -0.130 -1.357 0.061 1.149 0.356 RESID 199 (V): -12.608 0.091 -2.517 -2.346 0.694 -0.624 RESID 200 (G): 4.442 ----- -2.802 -0.803 ----- 0.605 RESID 201 (Q): -2.275 -0.221 -3.142 1.191 0.611 -0.075 RESID 202 (A): -0.699 -0.134 -0.634 0.908 0.176 0.059 RESID 203 (V): 0.162 -0.073 -2.947 0.417 0.296 0.696 RESID 204 (A): -0.403 -0.167 -3.102 0.425 2.035 -0.518 RESID 205 (Q): -2.613 -0.029 -2.168 -0.121 -0.835 -0.253 RESID 206 (Q): 0.469 -0.094 -1.832 0.730 0.616 -0.177 RESID 207 (I): -0.437 -0.012 -3.361 -0.353 0.204 0.642 RESID 208 (H): -2.547 0.449 -1.082 0.364 -0.869 -0.241 RESID 209 (A): -0.155 0.140 -2.018 0.391 0.199 -0.303 RESID 210 (F): -0.688 -0.012 -1.273 -0.457 -0.059 0.499 RESID 211 (F): 1.677 -0.232 -2.960 2.512 1.042 0.435 RESID 212 (T): -2.859 0.219 -3.371 -2.155 1.119 0.561 RESID 213 (Q): 1.486 -0.046 -3.013 1.194 -1.130 -0.108 RESID 214 (P): ----- -0.152 -2.952 0.815 -0.872 ----- DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 74 Average Difference: 0.767 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 86 Average Difference: 0.107 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 2.621 ppm Count: 81 Average Difference: 2.471 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 82 Average Difference: -0.355 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 76 Average Difference: -0.086 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 74 Average Difference: 0.022 +/- 0.387 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.665 -0.116 RESID 133 (H): C 172.275 172.275 173.632 -1.357 RESID 133 (H): CA 56.202 56.202 55.664 0.538 RESID 133 (H): CB 30.294 30.294 31.081 -0.787 RESID 134 (M): N 120.816 120.816 126.026 -5.210 RESID 134 (M): HA 4.357 4.357 4.489 -0.132 RESID 134 (M): C 172.968 172.968 175.267 -2.299 RESID 134 (M): CA 55.497 55.497 54.061 1.436 RESID 134 (M): CB 32.805 32.805 32.749 0.056 RESID 134 (M): H 8.098 8.098 8.390 -0.292 RESID 135 (L): N 123.498 123.498 128.542 -5.044 RESID 135 (L): HA 4.321 4.321 4.398 -0.077 RESID 135 (L): C 174.116 174.116 176.220 -2.104 RESID 135 (L): CA 55.163 55.163 54.553 0.610 RESID 135 (L): CB 42.265 42.265 41.838 0.427 RESID 135 (L): H 8.193 8.193 8.591 -0.398 RESID 136 (V): N 122.469 122.469 127.572 -5.103 RESID 136 (V): HA 4.369 4.369 4.306 0.063 RESID 136 (V): C 171.506 171.506 174.864 -3.358 RESID 136 (V): CA 59.696 59.696 60.045 -0.349 RESID 136 (V): CB 32.731 32.731 32.104 0.627 RESID 136 (V): H 8.018 8.018 8.313 -0.295 RESID 137 (P): HA 4.358 4.358 4.680 -0.322 RESID 137 (P): C 174.241 174.241 175.732 -1.491 RESID 137 (P): CA 63.031 63.031 63.221 -0.190 RESID 137 (P): CB 31.916 31.916 32.591 -0.675 RESID 138 (R): N 121.990 121.990 120.240 1.750 RESID 138 (R): HA 4.247 4.247 4.420 -0.173 RESID 138 (R): C 174.361 174.361 175.785 -1.424 RESID 138 (R): CA 56.496 56.496 56.021 0.475 RESID 138 (R): CB 30.731 30.731 30.686 0.045 RESID 138 (R): H 8.449 8.449 8.519 -0.070 RESID 139 (G): N 110.513 110.513 109.249 1.264 RESID 139 (G): C 171.411 171.411 173.933 -2.522 RESID 139 (G): CA 45.260 45.260 44.644 0.616 RESID 139 (G): H 8.485 8.485 8.141 0.344 RESID 140 (S): N 115.549 115.549 115.161 0.388 RESID 140 (S): C 171.654 171.654 173.809 -2.155 RESID 140 (S): CA 58.455 58.455 57.708 0.747 RESID 140 (S): CB 64.052 64.052 64.243 -0.191 RESID 140 (S): H 8.156 8.156 7.644 0.512 RESID 141 (S): N 123.689 123.689 118.473 5.216 RESID 141 (S): HA 4.311 4.311 4.652 -0.341 RESID 141 (S): C 172.089 172.089 174.016 -1.927 RESID 141 (S): CA 58.751 58.751 58.182 0.569 RESID 141 (S): CB 63.675 63.675 64.213 -0.538 RESID 141 (S): H 8.276 8.276 8.512 -0.236 RESID 142 (K): N 122.762 122.762 123.677 -0.915 RESID 142 (K): HA 4.281 4.281 4.506 -0.225 RESID 142 (K): C 173.230 173.230 176.202 -2.972 RESID 142 (K): CA 56.080 56.080 56.610 -0.530 RESID 142 (K): CB 32.971 32.971 32.656 0.315 RESID 142 (K): H 8.255 8.255 8.569 -0.314 RESID 143 (N): N 120.224 120.224 121.116 -0.892 RESID 143 (N): HA 4.901 4.901 4.892 0.009 RESID 143 (N): C 171.174 171.174 173.132 -1.958 RESID 143 (N): CA 51.156 51.156 52.230 -1.074 RESID 143 (N): CB 38.944 38.944 38.667 0.277 RESID 143 (N): H 8.251 8.251 8.045 0.206 RESID 144 (P): HA 4.359 4.359 4.499 -0.140 RESID 144 (P): C 174.460 174.460 175.806 -1.346 RESID 144 (P): CA 63.616 63.616 63.223 0.393 RESID 144 (P): CB 31.988 31.988 31.645 0.344 RESID 145 (L): N 120.059 120.059 125.092 -5.033 RESID 145 (L): HA 4.232 4.232 4.482 -0.250 RESID 145 (L): C 174.882 174.882 175.799 -0.917 RESID 145 (L): CA 55.496 55.496 55.404 0.092 RESID 145 (L): CB 41.789 41.789 43.691 -1.902 RESID 145 (L): H 8.132 8.132 8.538 -0.406 RESID 146 (L): N 121.075 121.075 120.037 1.038 RESID 146 (L): HA 4.275 4.275 4.596 -0.321 RESID 146 (L): C 175.130 175.130 176.916 -1.786 RESID 146 (L): CA 55.386 55.386 54.075 1.311 RESID 146 (L): CB 42.294 42.294 43.956 -1.662 RESID 146 (L): H 7.768 7.768 7.845 -0.077 RESID 147 (G): N 109.343 109.343 109.923 -0.580 RESID 147 (G): C 171.604 171.604 173.785 -2.181 RESID 147 (G): CA 45.416 45.416 44.447 0.969 RESID 147 (G): H 8.241 8.241 8.566 -0.325 RESID 148 (K): N 120.898 120.898 122.557 -1.659 RESID 148 (K): CA 56.539 56.539 55.414 1.125 RESID 148 (K): CB 32.892 32.892 33.410 -0.518 RESID 148 (K): H 8.080 8.080 8.397 -0.317 RESID 149 (K): N 121.952 121.952 122.057 -0.105 RESID 149 (K): HA 4.226 4.226 4.462 -0.236 RESID 149 (K): C 174.134 174.134 176.609 -2.475 RESID 149 (K): CA 56.672 56.672 55.785 0.887 RESID 149 (K): CB 32.888 32.888 33.519 -0.631 RESID 149 (K): H 8.278 8.278 8.434 -0.156 RESID 150 (R): N 122.068 122.068 124.774 -2.706 RESID 150 (R): HA 4.194 4.194 4.198 -0.004 RESID 150 (R): C 173.380 173.380 175.290 -1.910 RESID 150 (R): CA 56.557 56.557 56.646 -0.089 RESID 150 (R): CB 30.691 30.691 30.023 0.668 RESID 150 (R): H 8.267 8.267 8.804 -0.537 RESID 151 (A): N 124.570 124.570 128.279 -3.709 RESID 151 (A): HA 4.215 4.215 4.597 -0.382 RESID 151 (A): C 175.013 175.013 175.457 -0.444 RESID 151 (A): CA 52.718 52.718 51.453 1.265 RESID 151 (A): CB 19.103 19.103 20.622 -1.519 RESID 151 (A): H 8.233 8.233 8.226 0.007 RESID 152 (L): N 121.127 121.127 119.136 1.991 RESID 152 (L): HA 4.271 4.271 5.003 -0.732 RESID 152 (L): C 174.537 174.537 175.525 -0.988 RESID 152 (L): CA 55.483 55.483 54.509 0.974 RESID 152 (L): CB 42.316 42.316 43.097 -0.781 RESID 152 (L): H 8.074 8.074 8.405 -0.331 RESID 153 (L): N 122.758 122.758 124.134 -1.376 RESID 153 (L): HA 4.259 4.259 4.620 -0.361 RESID 153 (L): C 174.440 174.440 175.430 -0.990 RESID 153 (L): CA 55.333 55.333 54.568 0.765 RESID 153 (L): CB 42.213 42.213 44.322 -2.109 RESID 153 (L): H 8.120 8.120 8.349 -0.229 RESID 154 (L): N 122.436 122.436 127.290 -4.854 RESID 154 (L): HA 4.335 4.335 4.585 -0.250 RESID 154 (L): C 174.442 174.442 176.346 -1.904 RESID 154 (L): CA 55.120 55.120 54.716 0.404 RESID 154 (L): CB 42.321 42.321 42.124 0.197 RESID 154 (L): H 8.113 8.113 8.533 -0.420 RESID 155 (S): N 115.934 115.934 120.881 -4.947 RESID 155 (S): HA 4.394 4.394 4.515 -0.121 RESID 155 (S): C 171.305 171.305 173.708 -2.403 RESID 155 (S): CA 58.354 58.354 58.207 0.147 RESID 155 (S): CB 63.907 63.907 63.718 0.189 RESID 155 (S): H 8.085 8.085 8.461 -0.376 RESID 156 (E): N 123.889 123.889 127.784 -3.895 RESID 156 (E): HA 4.524 4.524 4.667 -0.143 RESID 156 (E): C 172.238 172.238 175.437 -3.199 RESID 156 (E): CA 54.405 54.405 53.122 1.283 RESID 156 (E): CB 29.734 29.734 31.138 -1.404 RESID 156 (E): H 8.300 8.300 8.490 -0.190 RESID 157 (P): HA 4.367 4.367 4.461 -0.094 RESID 157 (P): C 175.106 175.106 176.009 -0.903 RESID 157 (P): CA 63.568 63.568 63.168 0.400 RESID 157 (P): CB 32.072 32.072 31.972 0.100 RESID 158 (S): N 115.276 115.276 109.665 5.611 RESID 158 (S): HA 4.341 4.341 4.255 0.086 RESID 158 (S): C 173.174 173.174 175.547 -2.373 RESID 158 (S): CA 59.035 59.035 58.786 0.249 RESID 158 (S): CB 63.401 63.401 60.955 2.446 RESID 158 (S): H 8.356 8.356 8.362 -0.006 RESID 159 (L): N 126.925 126.925 122.951 3.974 RESID 159 (L): HA 4.164 4.164 4.167 -0.003 RESID 159 (L): C 175.170 175.170 177.278 -2.108 RESID 159 (L): CA 57.937 57.937 57.728 0.209 RESID 159 (L): CB 41.640 41.640 41.930 -0.290 RESID 159 (L): H 8.412 8.412 8.801 -0.389 RESID 160 (L): N 118.775 118.775 114.251 4.524 RESID 160 (L): HA 3.833 3.833 3.992 -0.159 RESID 160 (L): C 175.413 175.413 178.185 -2.772 RESID 160 (L): CA 58.492 58.492 57.326 1.166 RESID 160 (L): CB 41.447 41.447 41.142 0.305 RESID 160 (L): H 7.981 7.981 7.710 0.271 RESID 161 (R): N 117.104 117.104 118.485 -1.381 RESID 161 (R): HA 3.909 3.909 4.177 -0.268 RESID 161 (R): C 175.815 175.815 177.449 -1.634 RESID 161 (R): CA 59.036 59.036 58.688 0.348 RESID 161 (R): CB 29.695 29.695 29.826 -0.131 RESID 161 (R): H 7.712 7.712 8.479 -0.767 RESID 162 (T): N 115.756 115.756 115.732 0.024 RESID 162 (T): HA 3.820 3.820 4.624 -0.804 RESID 162 (T): C 173.611 173.611 176.496 -2.885 RESID 162 (T): CA 66.867 66.867 65.596 1.271 RESID 162 (T): CB 68.815 68.815 69.462 -0.647 RESID 162 (T): H 7.891 7.891 7.634 0.257 RESID 163 (V): N 118.971 118.971 122.976 -4.005 RESID 163 (V): HA 3.538 3.538 3.707 -0.169 RESID 163 (V): C 174.644 174.644 176.318 -1.674 RESID 163 (V): CA 65.928 65.928 66.295 -0.367 RESID 163 (V): CB 31.644 31.644 31.728 -0.084 RESID 163 (V): H 8.151 8.151 8.575 -0.424 RESID 164 (Q): N 116.280 116.280 114.796 1.484 RESID 164 (Q): HA 3.791 3.791 4.194 -0.403 RESID 164 (Q): C 174.600 174.600 176.184 -1.584 RESID 164 (Q): CA 58.194 58.194 56.831 1.363 RESID 164 (Q): CB 28.641 28.641 28.699 -0.058 RESID 164 (Q): H 8.198 8.198 7.506 0.692 RESID 165 (Q): N 114.153 114.153 117.550 -3.397 RESID 165 (Q): HA 4.075 4.075 4.348 -0.273 RESID 165 (Q): C 173.327 173.327 175.661 -2.334 RESID 165 (Q): CA 55.807 55.807 54.760 1.047 RESID 165 (Q): CB 29.171 29.171 29.143 0.028 RESID 165 (Q): H 7.181 7.181 7.715 -0.534 RESID 166 (I): N 125.188 125.188 123.462 1.726 RESID 166 (I): HA 3.475 3.475 3.977 -0.502 RESID 166 (I): C 171.731 171.731 174.445 -2.714 RESID 166 (I): CA 60.504 60.504 58.164 2.340 RESID 166 (I): CB 37.676 37.676 37.681 -0.006 RESID 166 (I): H 7.295 7.295 7.255 0.040 RESID 167 (P): HA 4.065 4.065 4.458 -0.393 RESID 167 (P): C 172.846 172.846 177.103 -4.257 RESID 167 (P): CA 64.504 64.504 63.401 1.103 RESID 167 (P): CB 31.753 31.753 32.081 -0.328 RESID 168 (G): N 108.505 108.505 111.208 -2.703 RESID 168 (G): C 171.852 171.852 175.096 -3.244 RESID 168 (G): CA 45.089 45.089 45.089 0.000 RESID 168 (G): H 8.167 8.167 8.155 0.012 RESID 169 (V): N 120.690 120.690 122.403 -1.713 RESID 169 (V): HA 3.813 3.813 3.852 -0.039 RESID 169 (V): C 173.601 173.601 176.146 -2.545 RESID 169 (V): CA 64.821 64.821 64.808 0.013 RESID 169 (V): CB 30.891 30.891 32.424 -1.533 RESID 169 (V): H 7.752 7.752 7.527 0.225 RESID 170 (G): N 106.148 106.148 105.804 0.344 RESID 170 (G): C 171.139 171.139 172.446 -1.307 RESID 170 (G): CA 45.086 45.086 44.442 0.644 RESID 170 (G): H 7.621 7.621 7.470 0.151 RESID 171 (K): N 116.745 116.745 120.565 -3.820 RESID 171 (K): HA 3.919 3.919 4.254 -0.335 RESID 171 (K): C 175.899 175.899 177.645 -1.746 RESID 171 (K): CA 59.123 59.123 56.990 2.133 RESID 171 (K): CB 33.035 33.035 32.913 0.122 RESID 171 (K): H 8.447 8.447 8.176 0.271 RESID 172 (V): N 118.206 118.206 119.781 -1.575 RESID 172 (V): HA 3.846 3.846 4.025 -0.179 RESID 172 (V): C 175.282 175.282 177.550 -2.268 RESID 172 (V): CA 65.146 65.146 64.051 1.095 RESID 172 (V): CB 31.895 31.895 32.012 -0.117 RESID 172 (V): H 8.332 8.332 7.665 0.667 RESID 173 (K): N 115.136 115.136 120.220 -5.084 RESID 173 (K): HA 4.263 4.263 4.209 0.054 RESID 173 (K): C 174.708 174.708 177.811 -3.103 RESID 173 (K): CA 57.231 57.231 57.695 -0.464 RESID 173 (K): CB 33.157 33.157 32.491 0.666 RESID 173 (K): H 7.577 7.577 8.225 -0.648 RESID 174 (A): N 120.521 120.521 123.036 -2.515 RESID 174 (A): HA 3.891 3.891 4.177 -0.286 RESID 174 (A): C 172.263 172.263 176.871 -4.608 RESID 174 (A): CA 57.246 57.246 56.220 1.026 RESID 174 (A): CB 16.818 16.818 16.489 0.329 RESID 174 (A): H 7.343 7.343 8.370 -1.027 RESID 175 (P): HA 4.139 4.139 4.264 -0.125 RESID 175 (P): C 176.337 176.337 178.003 -1.666 RESID 175 (P): CA 65.832 65.832 65.348 0.484 RESID 175 (P): CB 31.012 31.012 31.237 -0.225 RESID 176 (L): N 116.309 116.309 118.862 -2.553 RESID 176 (L): HA 4.033 4.033 4.389 -0.356 RESID 176 (L): C 177.160 177.160 178.729 -1.569 RESID 176 (L): CA 57.268 57.268 57.030 0.238 RESID 176 (L): CB 41.489 41.489 41.876 -0.387 RESID 176 (L): H 6.713 6.713 7.302 -0.589 RESID 177 (L): N 118.755 118.755 119.073 -0.318 RESID 177 (L): HA 4.062 4.062 4.200 -0.138 RESID 177 (L): C 175.631 175.631 179.077 -3.446 RESID 177 (L): CA 57.865 57.865 57.927 -0.062 RESID 177 (L): CB 42.542 42.542 41.647 0.895 RESID 177 (L): H 7.660 7.660 8.282 -0.622 RESID 178 (L): N 117.692 117.692 117.588 0.104 RESID 178 (L): HA 4.134 4.134 4.321 -0.187 RESID 178 (L): C 175.473 175.473 176.987 -1.514 RESID 178 (L): CA 56.561 56.561 55.956 0.605 RESID 178 (L): CB 41.530 41.530 41.811 -0.281 RESID 178 (L): H 7.764 7.764 7.768 -0.004 RESID 179 (Q): N 116.247 116.247 116.933 -0.686 RESID 179 (Q): HA 3.927 3.927 4.174 -0.247 RESID 179 (Q): C 174.539 174.539 177.377 -2.838 RESID 179 (Q): CA 58.155 58.155 57.675 0.480 RESID 179 (Q): CB 28.664 28.664 29.014 -0.350 RESID 179 (Q): H 7.400 7.400 7.594 -0.194 RESID 180 (K): N 116.455 116.455 118.632 -2.177 RESID 180 (K): HA 3.929 3.929 4.143 -0.214 RESID 180 (K): C 172.875 172.875 176.718 -3.843 RESID 180 (K): CA 56.402 56.402 57.123 -0.721 RESID 180 (K): CB 33.473 33.473 33.218 0.256 RESID 180 (K): H 6.811 6.811 7.430 -0.619 RESID 181 (F): N 117.211 117.211 119.296 -2.085 RESID 181 (F): HA 4.876 4.876 4.863 0.013 RESID 181 (F): C 169.426 169.426 174.570 -5.144 RESID 181 (F): CA 53.706 53.706 55.476 -1.770 RESID 181 (F): CB 39.639 39.639 38.519 1.120 RESID 181 (F): H 8.188 8.188 8.141 0.047 RESID 182 (P): HA 4.725 4.725 4.369 0.356 RESID 182 (P): C 173.784 173.784 176.383 -2.599 RESID 182 (P): CA 64.786 64.786 64.274 0.512 RESID 182 (P): CB 31.535 31.535 32.185 -0.650 RESID 183 (S): N 111.938 111.938 110.508 1.430 RESID 183 (S): HA 4.713 4.713 4.571 0.142 RESID 183 (S): C 171.493 171.493 174.947 -3.454 RESID 183 (S): CA 56.596 56.596 55.991 0.605 RESID 183 (S): CB 66.911 66.911 65.566 1.345 RESID 183 (S): H 7.600 7.600 7.574 0.026 RESID 184 (I): N 122.582 122.582 118.133 4.449 RESID 184 (I): HA 3.721 3.721 3.748 -0.027 RESID 184 (I): C 175.198 175.198 177.120 -1.922 RESID 184 (I): CA 63.370 63.370 63.955 -0.585 RESID 184 (I): CB 37.080 37.080 36.663 0.417 RESID 184 (I): H 9.208 9.208 8.869 0.339 RESID 185 (Q): N 121.937 121.937 120.334 1.603 RESID 185 (Q): HA 3.828 3.828 3.909 -0.081 RESID 185 (Q): C 175.550 175.550 178.460 -2.910 RESID 185 (Q): CA 59.681 59.681 59.418 0.263 RESID 185 (Q): CB 27.655 27.655 27.866 -0.211 RESID 185 (Q): H 8.658 8.658 8.368 0.290 RESID 186 (Q): N 116.878 116.878 118.641 -1.763 RESID 186 (Q): HA 4.022 4.022 4.124 -0.102 RESID 186 (Q): C 176.013 176.013 178.289 -2.276 RESID 186 (Q): CA 58.967 58.967 57.627 1.340 RESID 186 (Q): CB 29.740 29.740 28.858 0.882 RESID 186 (Q): H 7.695 7.695 7.469 0.226 RESID 187 (L): N 120.828 120.828 121.497 -0.669 RESID 187 (L): HA 3.496 3.496 3.088 0.408 RESID 187 (L): C 174.815 174.815 179.025 -4.210 RESID 187 (L): CA 57.975 57.975 57.907 0.068 RESID 187 (L): CB 41.924 41.924 41.735 0.189 RESID 187 (L): H 8.034 8.034 8.270 -0.236 RESID 188 (S): N 111.340 111.340 113.013 -1.673 RESID 188 (S): HA 3.205 3.205 4.075 -0.870 RESID 188 (S): C 171.627 171.627 175.478 -3.851 RESID 188 (S): CA 60.624 60.624 61.043 -0.419 RESID 188 (S): CB 62.962 62.962 62.800 0.162 RESID 188 (S): H 8.082 8.082 7.860 0.222 RESID 189 (N): N 116.522 116.522 117.202 -0.680 RESID 189 (N): HA 4.702 4.702 4.584 0.118 RESID 189 (N): C 171.873 171.873 174.871 -2.998 RESID 189 (N): CA 52.786 52.786 52.183 0.603 RESID 189 (N): CB 40.082 40.082 38.703 1.379 RESID 189 (N): H 6.988 6.988 7.285 -0.297 RESID 190 (A): N 124.523 124.523 122.531 1.992 RESID 190 (A): HA 4.172 4.172 4.438 -0.266 RESID 190 (A): C 174.825 174.825 177.229 -2.404 RESID 190 (A): CA 52.558 52.558 52.540 0.018 RESID 190 (A): CB 19.092 19.092 20.133 -1.041 RESID 190 (A): H 6.904 6.904 7.270 -0.366 RESID 191 (S): N 118.882 118.882 114.586 4.296 RESID 191 (S): HA 4.417 4.417 4.437 -0.020 RESID 191 (S): C 172.472 172.472 176.135 -3.663 RESID 191 (S): CA 57.063 57.063 56.848 0.215 RESID 191 (S): CB 65.194 65.194 64.257 0.937 RESID 191 (S): H 8.837 8.837 9.248 -0.411 RESID 192 (I): N 121.469 121.469 122.246 -0.777 RESID 192 (I): HA 3.554 3.554 3.908 -0.354 RESID 192 (I): C 175.254 175.254 177.886 -2.632 RESID 192 (I): CA 64.530 64.530 63.751 0.779 RESID 192 (I): CB 36.929 36.929 37.258 -0.329 RESID 192 (I): H 8.719 8.719 8.549 0.170 RESID 193 (G): N 106.731 106.731 106.160 0.571 RESID 193 (G): C 174.145 174.145 176.198 -2.053 RESID 193 (G): CA 46.862 46.862 46.981 -0.119 RESID 193 (G): H 8.480 8.480 8.674 -0.194 RESID 194 (E): N 121.047 121.047 121.939 -0.892 RESID 194 (E): HA 4.132 4.132 4.305 -0.173 RESID 194 (E): C 177.310 177.310 178.940 -1.630 RESID 194 (E): CA 59.150 59.150 58.372 0.778 RESID 194 (E): CB 30.467 30.467 29.889 0.578 RESID 194 (E): H 7.699 7.699 7.761 -0.062 RESID 195 (L): N 119.422 119.422 119.567 -0.145 RESID 195 (L): HA 4.002 4.002 4.232 -0.230 RESID 195 (L): C 177.328 177.328 179.077 -1.749 RESID 195 (L): CA 57.922 57.922 57.525 0.397 RESID 195 (L): CB 43.573 43.573 41.911 1.662 RESID 195 (L): H 8.097 8.097 8.156 -0.059 RESID 196 (E): N 121.048 121.048 120.107 0.941 RESID 196 (E): HA 3.690 3.690 4.295 -0.605 RESID 196 (E): C 175.754 175.754 178.843 -3.089 RESID 196 (E): CA 58.911 58.911 59.216 -0.305 RESID 196 (E): CB 29.121 29.121 29.653 -0.532 RESID 196 (E): H 9.227 9.227 8.560 0.667 RESID 197 (Q): N 116.225 116.225 117.798 -1.573 RESID 197 (Q): HA 4.045 4.045 4.189 -0.144 RESID 197 (Q): C 173.330 173.330 177.212 -3.882 RESID 197 (Q): CA 58.040 58.040 58.304 -0.264 RESID 197 (Q): CB 28.990 28.990 28.590 0.400 RESID 197 (Q): H 7.195 7.195 7.840 -0.645 RESID 198 (V): N 114.843 114.843 112.515 2.328 RESID 198 (V): HA 4.177 4.177 4.282 -0.105 RESID 198 (V): C 174.247 174.247 175.995 -1.748 RESID 198 (V): CA 63.886 63.886 63.506 0.380 RESID 198 (V): CB 33.828 33.828 33.193 0.635 RESID 198 (V): H 7.595 7.595 7.570 0.025 RESID 199 (V): N 106.257 106.257 118.430 -12.173 RESID 199 (V): HA 4.682 4.682 4.555 0.127 RESID 199 (V): C 173.590 173.590 176.630 -3.040 RESID 199 (V): CA 60.622 60.622 62.378 -1.756 RESID 199 (V): CB 34.026 34.026 34.137 -0.111 RESID 199 (V): H 7.741 7.741 7.988 -0.247 RESID 200 (G): N 111.054 111.054 105.711 5.343 RESID 200 (G): C 170.792 170.792 173.573 -2.781 RESID 200 (G): CA 44.883 44.883 45.118 -0.235 RESID 200 (G): H 8.120 8.120 7.471 0.649 RESID 201 (Q): N 119.321 119.321 122.028 -2.707 RESID 201 (Q): HA 3.742 3.742 3.877 -0.135 RESID 201 (Q): C 174.447 174.447 177.862 -3.415 RESID 201 (Q): CA 60.615 60.615 60.223 0.392 RESID 201 (Q): CB 29.192 29.192 28.779 0.413 RESID 201 (Q): H 8.661 8.661 8.820 -0.159 RESID 202 (A): N 121.961 121.961 120.898 1.063 RESID 202 (A): HA 4.086 4.086 4.320 -0.234 RESID 202 (A): C 178.658 178.658 179.322 -0.664 RESID 202 (A): CA 55.675 55.675 54.671 1.004 RESID 202 (A): CB 18.003 18.003 18.109 -0.106 RESID 202 (A): H 8.447 8.447 8.408 0.039 RESID 203 (V): N 118.956 118.956 118.833 0.123 RESID 203 (V): HA 3.761 3.761 3.731 0.030 RESID 203 (V): C 175.289 175.289 177.922 -2.633 RESID 203 (V): CA 65.398 65.398 65.327 0.071 RESID 203 (V): CB 31.051 31.051 31.096 -0.045 RESID 203 (V): H 8.540 8.540 7.228 1.312 RESID 204 (A): N 122.844 122.844 123.413 -0.569 RESID 204 (A): HA 3.738 3.738 3.859 -0.121 RESID 204 (A): C 176.373 176.373 179.569 -3.196 RESID 204 (A): CA 56.002 56.002 55.686 0.316 RESID 204 (A): CB 20.101 20.101 18.192 1.909 RESID 204 (A): H 8.025 8.025 8.706 -0.681 RESID 205 (Q): N 114.385 114.385 117.158 -2.773 RESID 205 (Q): HA 3.907 3.907 3.904 0.003 RESID 205 (Q): C 176.477 176.477 178.598 -2.121 RESID 205 (Q): CA 59.128 59.128 59.637 -0.509 RESID 205 (Q): CB 28.032 28.032 28.659 -0.627 RESID 205 (Q): H 7.824 7.824 8.378 -0.554 RESID 206 (Q): N 119.529 119.529 118.625 0.904 RESID 206 (Q): HA 4.093 4.093 4.191 -0.098 RESID 206 (Q): C 176.612 176.612 178.476 -1.864 RESID 206 (Q): CA 59.089 59.089 58.303 0.786 RESID 206 (Q): CB 28.639 28.639 28.104 0.535 RESID 206 (Q): H 7.467 7.467 7.698 -0.231 RESID 207 (I): N 121.512 121.512 121.317 0.195 RESID 207 (I): HA 3.576 3.576 3.635 -0.059 RESID 207 (I): C 174.200 174.200 177.706 -3.506 RESID 207 (I): CA 65.601 65.601 65.685 -0.084 RESID 207 (I): CB 38.245 38.245 38.163 0.082 RESID 207 (I): H 8.548 8.548 8.354 0.194 RESID 208 (H): N 117.504 117.504 119.407 -1.903 RESID 208 (H): HA 4.389 4.389 4.358 0.031 RESID 208 (H): C 175.924 175.924 177.011 -1.087 RESID 208 (H): CA 60.063 60.063 59.252 0.812 RESID 208 (H): CB 29.758 29.758 30.629 -0.871 RESID 208 (H): H 8.305 8.305 8.510 -0.205 RESID 209 (A): N 120.769 120.769 121.439 -0.670 RESID 209 (A): HA 3.990 3.990 3.936 0.054 RESID 209 (A): C 176.760 176.760 178.509 -1.749 RESID 209 (A): CA 54.878 54.878 54.311 0.567 RESID 209 (A): CB 18.149 18.149 17.639 0.510 RESID 209 (A): H 8.244 8.244 8.471 -0.227 RESID 210 (F): N 119.492 119.492 120.316 -0.824 RESID 210 (F): HA 4.009 4.009 3.997 0.012 RESID 210 (F): C 174.749 174.749 176.124 -1.375 RESID 210 (F): CA 61.281 61.281 61.703 -0.422 RESID 210 (F): CB 39.234 39.234 39.290 -0.056 RESID 210 (F): H 7.903 7.903 7.152 0.751 RESID 211 (F): N 113.158 113.158 113.325 -0.167 RESID 211 (F): HA 4.376 4.376 4.491 -0.115 RESID 211 (F): C 173.560 173.560 177.004 -3.444 RESID 211 (F): CA 60.418 60.418 58.708 1.710 RESID 211 (F): CB 39.638 39.638 38.560 1.078 RESID 211 (F): H 7.491 7.491 7.431 0.060 RESID 212 (T): N 111.345 111.345 115.489 -4.144 RESID 212 (T): HA 4.322 4.322 3.978 0.344 RESID 212 (T): C 171.555 171.555 174.884 -3.329 RESID 212 (T): CA 62.668 62.668 64.781 -2.113 RESID 212 (T): CB 69.933 69.933 68.868 1.065 RESID 212 (T): H 7.543 7.543 6.953 0.590 RESID 213 (Q): N 123.165 123.165 120.830 2.335 RESID 213 (Q): HA 4.547 4.547 4.624 -0.077 RESID 213 (Q): C 170.915 170.915 173.678 -2.763 RESID 213 (Q): CA 53.866 53.866 52.629 1.237 RESID 213 (Q): CB 28.679 28.679 30.034 -1.355 RESID 213 (Q): H 7.684 7.684 7.668 0.016 RESID 214 (P): HA 4.330 4.330 4.569 -0.239 RESID 214 (P): C 173.308 173.308 175.930 -2.622 RESID 214 (P): CA 63.434 63.434 62.453 0.981 RESID 214 (P): CB 31.934 31.934 33.392 -1.458 N HA C CA CB H RESID 134 (M): -5.210 -0.132 -2.299 1.436 0.056 -0.292 RESID 135 (L): -5.044 -0.077 -2.104 0.610 0.427 -0.398 RESID 136 (V): -5.103 0.063 -3.358 -0.349 0.627 -0.295 RESID 137 (P): ----- -0.322 -1.491 -0.190 -0.675 ----- RESID 138 (R): 1.750 -0.173 -1.424 0.475 0.045 -0.070 RESID 139 (G): 1.264 ----- -2.522 0.616 ----- 0.344 RESID 140 (S): 0.388 ----- -2.155 0.747 -0.191 0.512 RESID 141 (S): 5.216 -0.341 -1.927 0.569 -0.538 -0.236 RESID 142 (K): -0.915 -0.225 -2.972 -0.530 0.315 -0.314 RESID 143 (N): -0.892 0.009 -1.958 -1.074 0.277 0.206 RESID 144 (P): ----- -0.140 -1.346 0.393 0.344 ----- RESID 145 (L): -5.033 -0.250 -0.917 0.092 -1.902 -0.406 RESID 146 (L): 1.038 -0.321 -1.786 1.311 -1.662 -0.077 RESID 147 (G): -0.580 ----- -2.181 0.969 ----- -0.325 RESID 148 (K): -1.659 ----- ----- 1.125 -0.518 -0.317 RESID 149 (K): -0.105 -0.236 -2.475 0.887 -0.631 -0.156 RESID 150 (R): -2.706 -0.004 -1.910 -0.089 0.668 -0.537 RESID 151 (A): -3.709 -0.382 -0.444 1.265 -1.519 0.007 RESID 152 (L): 1.991 -0.732 -0.988 0.974 -0.781 -0.331 RESID 153 (L): -1.376 -0.361 -0.990 0.765 -2.109 -0.229 RESID 154 (L): -4.854 -0.250 -1.904 0.404 0.197 -0.420 RESID 155 (S): -4.947 -0.121 -2.403 0.147 0.189 -0.376 RESID 156 (E): -3.895 -0.143 -3.199 1.283 -1.404 -0.190 RESID 157 (P): ----- -0.094 -0.903 0.400 0.100 ----- RESID 158 (S): 5.611 0.086 -2.373 0.249 2.446 -0.006 RESID 159 (L): 3.974 -0.003 -2.108 0.209 -0.290 -0.389 RESID 160 (L): 4.524 -0.159 -2.772 1.166 0.305 0.271 RESID 161 (R): -1.381 -0.268 -1.634 0.348 -0.131 -0.767 RESID 162 (T): 0.024 -0.804 -2.885 1.271 -0.647 0.257 RESID 163 (V): -4.005 -0.169 -1.674 -0.367 -0.084 -0.424 RESID 164 (Q): 1.484 -0.403 -1.584 1.363 -0.058 0.692 RESID 165 (Q): -3.397 -0.273 -2.334 1.047 0.028 -0.534 RESID 166 (I): 1.726 -0.502 -2.714 2.340 -0.006 0.040 RESID 167 (P): ----- -0.393 -4.257 1.103 -0.328 ----- RESID 168 (G): -2.703 ----- -3.244 0.000 ----- 0.012 RESID 169 (V): -1.713 -0.039 -2.545 0.013 -1.533 0.225 RESID 170 (G): 0.344 ----- -1.307 0.644 ----- 0.151 RESID 171 (K): -3.820 -0.335 -1.746 2.133 0.122 0.271 RESID 172 (V): -1.575 -0.179 -2.268 1.095 -0.117 0.667 RESID 173 (K): -5.084 0.054 -3.103 -0.464 0.666 -0.648 RESID 174 (A): -2.515 -0.286 -4.608 1.026 0.329 -1.027 RESID 175 (P): ----- -0.125 -1.666 0.484 -0.225 ----- RESID 176 (L): -2.553 -0.356 -1.569 0.238 -0.387 -0.589 RESID 177 (L): -0.318 -0.138 -3.446 -0.062 0.895 -0.622 RESID 178 (L): 0.104 -0.187 -1.514 0.605 -0.281 -0.004 RESID 179 (Q): -0.686 -0.247 -2.838 0.480 -0.350 -0.194 RESID 180 (K): -2.177 -0.214 -3.843 -0.721 0.256 -0.619 RESID 181 (F): -2.085 0.013 -5.144 -1.770 1.120 0.047 RESID 182 (P): ----- 0.356 -2.599 0.512 -0.650 ----- RESID 183 (S): 1.430 0.142 -3.454 0.605 1.345 0.026 RESID 184 (I): 4.449 -0.027 -1.922 -0.585 0.417 0.339 RESID 185 (Q): 1.603 -0.081 -2.910 0.263 -0.211 0.290 RESID 186 (Q): -1.763 -0.102 -2.276 1.340 0.882 0.226 RESID 187 (L): -0.669 0.408 -4.210 0.068 0.189 -0.236 RESID 188 (S): -1.673 -0.870 -3.851 -0.419 0.162 0.222 RESID 189 (N): -0.680 0.118 -2.998 0.603 1.379 -0.297 RESID 190 (A): 1.992 -0.266 -2.404 0.018 -1.041 -0.366 RESID 191 (S): 4.296 -0.020 -3.663 0.215 0.937 -0.411 RESID 192 (I): -0.777 -0.354 -2.632 0.779 -0.329 0.170 RESID 193 (G): 0.571 ----- -2.053 -0.119 ----- -0.194 RESID 194 (E): -0.892 -0.173 -1.630 0.778 0.578 -0.062 RESID 195 (L): -0.145 -0.230 -1.749 0.397 1.662 -0.059 RESID 196 (E): 0.941 -0.605 -3.089 -0.305 -0.532 0.667 RESID 197 (Q): -1.573 -0.144 -3.882 -0.264 0.400 -0.645 RESID 198 (V): 2.328 -0.105 -1.748 0.380 0.635 0.025 RESID 199 (V): -12.173 0.127 -3.040 -1.756 -0.111 -0.247 RESID 200 (G): 5.343 ----- -2.781 -0.235 ----- 0.649 RESID 201 (Q): -2.707 -0.135 -3.415 0.392 0.413 -0.159 RESID 202 (A): 1.063 -0.234 -0.664 1.004 -0.106 0.039 RESID 203 (V): 0.123 0.030 -2.633 0.071 -0.045 1.312 RESID 204 (A): -0.569 -0.121 -3.196 0.316 1.909 -0.681 RESID 205 (Q): -2.773 0.003 -2.121 -0.509 -0.627 -0.554 RESID 206 (Q): 0.904 -0.098 -1.864 0.786 0.535 -0.231 RESID 207 (I): 0.195 -0.059 -3.506 -0.084 0.082 0.194 RESID 208 (H): -1.903 0.031 -1.087 0.812 -0.871 -0.205 RESID 209 (A): -0.670 0.054 -1.749 0.567 0.510 -0.227 RESID 210 (F): -0.824 0.012 -1.375 -0.422 -0.056 0.751 RESID 211 (F): -0.167 -0.115 -3.444 1.710 1.078 0.060 RESID 212 (T): -4.144 0.344 -3.329 -2.113 1.065 0.590 RESID 213 (Q): 2.335 -0.077 -2.763 1.237 -1.355 0.016 RESID 214 (P): ----- -0.239 -2.622 0.981 -1.458 ----- DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 74 Average Difference: 0.772 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 86 Average Difference: 0.126 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 2.583 ppm Count: 81 Average Difference: 2.406 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 82 Average Difference: -0.393 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 76 Average Difference: 0.013 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 74 Average Difference: 0.082 +/- 0.413 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.216 0.333 RESID 133 (H): C 172.275 172.275 174.513 -2.238 RESID 133 (H): CA 56.202 56.202 56.829 -0.627 RESID 133 (H): CB 30.294 30.294 29.206 1.088 RESID 134 (M): N 120.816 120.816 121.985 -1.169 RESID 134 (M): HA 4.357 4.357 4.697 -0.340 RESID 134 (M): C 172.968 172.968 175.306 -2.338 RESID 134 (M): CA 55.497 55.497 55.091 0.406 RESID 134 (M): CB 32.805 32.805 32.424 0.381 RESID 134 (M): H 8.098 8.098 8.404 -0.306 RESID 135 (L): N 123.498 123.498 128.163 -4.665 RESID 135 (L): HA 4.321 4.321 4.802 -0.481 RESID 135 (L): C 174.116 174.116 175.785 -1.669 RESID 135 (L): CA 55.163 55.163 54.397 0.766 RESID 135 (L): CB 42.265 42.265 42.634 -0.369 RESID 135 (L): H 8.193 8.193 8.704 -0.511 RESID 136 (V): N 122.469 122.469 125.576 -3.107 RESID 136 (V): HA 4.369 4.369 4.551 -0.182 RESID 136 (V): C 171.506 171.506 174.142 -2.636 RESID 136 (V): CA 59.696 59.696 59.160 0.536 RESID 136 (V): CB 32.731 32.731 33.586 -0.855 RESID 136 (V): H 8.018 8.018 8.338 -0.320 RESID 137 (P): HA 4.358 4.358 4.470 -0.112 RESID 137 (P): C 174.241 174.241 176.918 -2.677 RESID 137 (P): CA 63.031 63.031 63.373 -0.342 RESID 137 (P): CB 31.916 31.916 32.070 -0.154 RESID 138 (R): N 121.990 121.990 124.959 -2.969 RESID 138 (R): HA 4.247 4.247 4.428 -0.181 RESID 138 (R): C 174.361 174.361 177.250 -2.889 RESID 138 (R): CA 56.496 56.496 55.862 0.634 RESID 138 (R): CB 30.731 30.731 30.228 0.503 RESID 138 (R): H 8.449 8.449 8.843 -0.394 RESID 139 (G): N 110.513 110.513 107.969 2.544 RESID 139 (G): C 171.411 171.411 174.335 -2.924 RESID 139 (G): CA 45.260 45.260 44.543 0.717 RESID 139 (G): H 8.485 8.485 8.250 0.235 RESID 140 (S): N 115.549 115.549 117.214 -1.665 RESID 140 (S): C 171.654 171.654 173.624 -1.970 RESID 140 (S): CA 58.455 58.455 58.116 0.339 RESID 140 (S): CB 64.052 64.052 63.408 0.644 RESID 140 (S): H 8.156 8.156 8.012 0.144 RESID 141 (S): N 123.689 123.689 121.742 1.947 RESID 141 (S): HA 4.311 4.311 4.762 -0.451 RESID 141 (S): C 172.089 172.089 173.788 -1.699 RESID 141 (S): CA 58.751 58.751 58.546 0.205 RESID 141 (S): CB 63.675 63.675 64.394 -0.719 RESID 141 (S): H 8.276 8.276 8.315 -0.039 RESID 142 (K): N 122.762 122.762 122.796 -0.034 RESID 142 (K): HA 4.281 4.281 4.477 -0.196 RESID 142 (K): C 173.230 173.230 175.953 -2.723 RESID 142 (K): CA 56.080 56.080 56.117 -0.037 RESID 142 (K): CB 32.971 32.971 32.480 0.491 RESID 142 (K): H 8.255 8.255 8.552 -0.297 RESID 143 (N): N 120.224 120.224 118.730 1.494 RESID 143 (N): HA 4.901 4.901 5.030 -0.129 RESID 143 (N): C 171.174 171.174 172.715 -1.541 RESID 143 (N): CA 51.156 51.156 50.758 0.398 RESID 143 (N): CB 38.944 38.944 38.947 -0.003 RESID 143 (N): H 8.251 8.251 7.645 0.606 RESID 144 (P): HA 4.359 4.359 4.462 -0.103 RESID 144 (P): C 174.460 174.460 176.580 -2.120 RESID 144 (P): CA 63.616 63.616 62.885 0.731 RESID 144 (P): CB 31.988 31.988 32.111 -0.123 RESID 145 (L): N 120.059 120.059 120.345 -0.286 RESID 145 (L): HA 4.232 4.232 4.372 -0.140 RESID 145 (L): C 174.882 174.882 177.204 -2.322 RESID 145 (L): CA 55.496 55.496 55.076 0.420 RESID 145 (L): CB 41.789 41.789 42.210 -0.421 RESID 145 (L): H 8.132 8.132 8.193 -0.061 RESID 146 (L): N 121.075 121.075 122.599 -1.524 RESID 146 (L): HA 4.275 4.275 4.386 -0.111 RESID 146 (L): C 175.130 175.130 176.900 -1.770 RESID 146 (L): CA 55.386 55.386 54.873 0.513 RESID 146 (L): CB 42.294 42.294 40.771 1.523 RESID 146 (L): H 7.768 7.768 7.682 0.086 RESID 147 (G): N 109.343 109.343 114.392 -5.049 RESID 147 (G): C 171.604 171.604 172.510 -0.906 RESID 147 (G): CA 45.416 45.416 44.280 1.136 RESID 147 (G): H 8.241 8.241 7.917 0.324 RESID 148 (K): N 120.898 120.898 119.250 1.648 RESID 148 (K): CA 56.539 56.539 55.055 1.484 RESID 148 (K): CB 32.892 32.892 34.413 -1.521 RESID 148 (K): H 8.080 8.080 8.101 -0.021 RESID 149 (K): N 121.952 121.952 122.127 -0.175 RESID 149 (K): HA 4.226 4.226 4.198 0.028 RESID 149 (K): C 174.134 174.134 176.629 -2.495 RESID 149 (K): CA 56.672 56.672 56.412 0.260 RESID 149 (K): CB 32.888 32.888 32.732 0.156 RESID 149 (K): H 8.278 8.278 8.540 -0.262 RESID 150 (R): N 122.068 122.068 128.203 -6.135 RESID 150 (R): HA 4.194 4.194 4.278 -0.084 RESID 150 (R): C 173.380 173.380 175.353 -1.973 RESID 150 (R): CA 56.557 56.557 55.346 1.212 RESID 150 (R): CB 30.691 30.691 29.636 1.055 RESID 150 (R): H 8.267 8.267 8.634 -0.367 RESID 151 (A): N 124.570 124.570 130.336 -5.766 RESID 151 (A): HA 4.215 4.215 4.438 -0.223 RESID 151 (A): C 175.013 175.013 176.082 -1.069 RESID 151 (A): CA 52.718 52.718 51.507 1.211 RESID 151 (A): CB 19.103 19.103 19.491 -0.388 RESID 151 (A): H 8.233 8.233 8.098 0.135 RESID 152 (L): N 121.127 121.127 126.157 -5.030 RESID 152 (L): HA 4.271 4.271 4.645 -0.374 RESID 152 (L): C 174.537 174.537 175.529 -0.992 RESID 152 (L): CA 55.483 55.483 54.621 0.862 RESID 152 (L): CB 42.316 42.316 44.348 -2.032 RESID 152 (L): H 8.074 8.074 8.387 -0.313 RESID 153 (L): N 122.758 122.758 125.519 -2.761 RESID 153 (L): HA 4.259 4.259 4.775 -0.516 RESID 153 (L): C 174.440 174.440 175.566 -1.126 RESID 153 (L): CA 55.333 55.333 53.835 1.498 RESID 153 (L): CB 42.213 42.213 42.481 -0.268 RESID 153 (L): H 8.120 8.120 8.373 -0.253 RESID 154 (L): N 122.436 122.436 125.979 -3.543 RESID 154 (L): HA 4.335 4.335 4.688 -0.353 RESID 154 (L): C 174.442 174.442 175.972 -1.530 RESID 154 (L): CA 55.120 55.120 54.850 0.270 RESID 154 (L): CB 42.321 42.321 41.756 0.565 RESID 154 (L): H 8.113 8.113 8.511 -0.398 RESID 155 (S): N 115.934 115.934 121.310 -5.376 RESID 155 (S): HA 4.394 4.394 4.581 -0.187 RESID 155 (S): C 171.305 171.305 174.570 -3.265 RESID 155 (S): CA 58.354 58.354 57.773 0.581 RESID 155 (S): CB 63.907 63.907 63.937 -0.030 RESID 155 (S): H 8.085 8.085 8.536 -0.451 RESID 156 (E): N 123.889 123.889 125.523 -1.634 RESID 156 (E): HA 4.524 4.524 4.707 -0.183 RESID 156 (E): C 172.238 172.238 175.719 -3.481 RESID 156 (E): CA 54.405 54.405 53.648 0.757 RESID 156 (E): CB 29.734 29.734 29.731 0.003 RESID 156 (E): H 8.300 8.300 8.656 -0.356 RESID 157 (P): HA 4.367 4.367 4.455 -0.088 RESID 157 (P): C 175.106 175.106 176.843 -1.737 RESID 157 (P): CA 63.568 63.568 63.773 -0.205 RESID 157 (P): CB 32.072 32.072 32.151 -0.079 RESID 158 (S): N 115.276 115.276 113.344 1.932 RESID 158 (S): HA 4.341 4.341 4.610 -0.269 RESID 158 (S): C 173.174 173.174 175.472 -2.298 RESID 158 (S): CA 59.035 59.035 56.768 2.267 RESID 158 (S): CB 63.401 63.401 63.065 0.336 RESID 158 (S): H 8.356 8.356 8.330 0.026 RESID 159 (L): N 126.925 126.925 124.462 2.463 RESID 159 (L): HA 4.164 4.164 3.959 0.205 RESID 159 (L): C 175.170 175.170 177.998 -2.828 RESID 159 (L): CA 57.937 57.937 57.723 0.214 RESID 159 (L): CB 41.640 41.640 42.033 -0.393 RESID 159 (L): H 8.412 8.412 7.745 0.667 RESID 160 (L): N 118.775 118.775 114.075 4.700 RESID 160 (L): HA 3.833 3.833 3.961 -0.128 RESID 160 (L): C 175.413 175.413 178.353 -2.940 RESID 160 (L): CA 58.492 58.492 56.970 1.522 RESID 160 (L): CB 41.447 41.447 41.154 0.292 RESID 160 (L): H 7.981 7.981 7.870 0.111 RESID 161 (R): N 117.104 117.104 118.657 -1.553 RESID 161 (R): HA 3.909 3.909 4.135 -0.226 RESID 161 (R): C 175.815 175.815 177.839 -2.024 RESID 161 (R): CA 59.036 59.036 58.624 0.412 RESID 161 (R): CB 29.695 29.695 29.772 -0.077 RESID 161 (R): H 7.712 7.712 8.739 -1.027 RESID 162 (T): N 115.756 115.756 114.897 0.859 RESID 162 (T): HA 3.820 3.820 4.301 -0.481 RESID 162 (T): C 173.611 173.611 176.643 -3.032 RESID 162 (T): CA 66.867 66.867 65.076 1.791 RESID 162 (T): CB 68.815 68.815 69.510 -0.695 RESID 162 (T): H 7.891 7.891 7.696 0.195 RESID 163 (V): N 118.971 118.971 122.498 -3.527 RESID 163 (V): HA 3.538 3.538 3.676 -0.138 RESID 163 (V): C 174.644 174.644 176.493 -1.849 RESID 163 (V): CA 65.928 65.928 66.017 -0.089 RESID 163 (V): CB 31.644 31.644 31.796 -0.152 RESID 163 (V): H 8.151 8.151 8.361 -0.210 RESID 164 (Q): N 116.280 116.280 115.025 1.255 RESID 164 (Q): HA 3.791 3.791 4.203 -0.412 RESID 164 (Q): C 174.600 174.600 176.026 -1.426 RESID 164 (Q): CA 58.194 58.194 56.894 1.300 RESID 164 (Q): CB 28.641 28.641 28.665 -0.024 RESID 164 (Q): H 8.198 8.198 7.501 0.697 RESID 165 (Q): N 114.153 114.153 117.503 -3.350 RESID 165 (Q): HA 4.075 4.075 4.359 -0.284 RESID 165 (Q): C 173.327 173.327 175.510 -2.183 RESID 165 (Q): CA 55.807 55.807 54.520 1.288 RESID 165 (Q): CB 29.171 29.171 29.428 -0.257 RESID 165 (Q): H 7.181 7.181 7.586 -0.405 RESID 166 (I): N 125.188 125.188 123.623 1.565 RESID 166 (I): HA 3.475 3.475 3.947 -0.472 RESID 166 (I): C 171.731 171.731 174.574 -2.843 RESID 166 (I): CA 60.504 60.504 58.436 2.068 RESID 166 (I): CB 37.676 37.676 37.616 0.060 RESID 166 (I): H 7.295 7.295 7.237 0.058 RESID 167 (P): HA 4.065 4.065 4.410 -0.345 RESID 167 (P): C 172.846 172.846 177.180 -4.334 RESID 167 (P): CA 64.504 64.504 63.622 0.882 RESID 167 (P): CB 31.753 31.753 31.963 -0.210 RESID 168 (G): N 108.505 108.505 111.168 -2.663 RESID 168 (G): C 171.852 171.852 175.184 -3.332 RESID 168 (G): CA 45.089 45.089 44.786 0.303 RESID 168 (G): H 8.167 8.167 8.182 -0.015 RESID 169 (V): N 120.690 120.690 121.883 -1.193 RESID 169 (V): HA 3.813 3.813 3.728 0.085 RESID 169 (V): C 173.601 173.601 176.464 -2.863 RESID 169 (V): CA 64.821 64.821 65.258 -0.437 RESID 169 (V): CB 30.891 30.891 32.370 -1.479 RESID 169 (V): H 7.752 7.752 7.637 0.115 RESID 170 (G): N 106.148 106.148 105.759 0.389 RESID 170 (G): C 171.139 171.139 173.343 -2.204 RESID 170 (G): CA 45.086 45.086 44.476 0.610 RESID 170 (G): H 7.621 7.621 7.899 -0.278 RESID 171 (K): N 116.745 116.745 121.315 -4.570 RESID 171 (K): HA 3.919 3.919 4.143 -0.224 RESID 171 (K): C 175.899 175.899 177.037 -1.138 RESID 171 (K): CA 59.123 59.123 57.324 1.799 RESID 171 (K): CB 33.035 33.035 32.751 0.284 RESID 171 (K): H 8.447 8.447 8.170 0.277 RESID 172 (V): N 118.206 118.206 119.884 -1.678 RESID 172 (V): HA 3.846 3.846 4.002 -0.156 RESID 172 (V): C 175.282 175.282 177.112 -1.830 RESID 172 (V): CA 65.146 65.146 64.115 1.030 RESID 172 (V): CB 31.895 31.895 31.587 0.308 RESID 172 (V): H 8.332 8.332 7.670 0.662 RESID 173 (K): N 115.136 115.136 119.717 -4.581 RESID 173 (K): HA 4.263 4.263 4.248 0.015 RESID 173 (K): C 174.708 174.708 177.877 -3.169 RESID 173 (K): CA 57.231 57.231 57.225 0.006 RESID 173 (K): CB 33.157 33.157 32.395 0.762 RESID 173 (K): H 7.577 7.577 8.067 -0.490 RESID 174 (A): N 120.521 120.521 123.735 -3.214 RESID 174 (A): HA 3.891 3.891 4.113 -0.222 RESID 174 (A): C 172.263 172.263 177.004 -4.741 RESID 174 (A): CA 57.246 57.246 56.703 0.543 RESID 174 (A): CB 16.818 16.818 16.445 0.373 RESID 174 (A): H 7.343 7.343 7.987 -0.644 RESID 175 (P): HA 4.139 4.139 4.243 -0.104 RESID 175 (P): C 176.337 176.337 178.198 -1.861 RESID 175 (P): CA 65.832 65.832 65.512 0.320 RESID 175 (P): CB 31.012 31.012 31.203 -0.191 RESID 176 (L): N 116.309 116.309 118.800 -2.491 RESID 176 (L): HA 4.033 4.033 4.185 -0.152 RESID 176 (L): C 177.160 177.160 178.625 -1.465 RESID 176 (L): CA 57.268 57.268 57.351 -0.083 RESID 176 (L): CB 41.489 41.489 41.907 -0.418 RESID 176 (L): H 6.713 6.713 7.470 -0.757 RESID 177 (L): N 118.755 118.755 119.710 -0.955 RESID 177 (L): HA 4.062 4.062 4.200 -0.138 RESID 177 (L): C 175.631 175.631 179.182 -3.551 RESID 177 (L): CA 57.865 57.865 58.142 -0.277 RESID 177 (L): CB 42.542 42.542 41.629 0.913 RESID 177 (L): H 7.660 7.660 8.350 -0.690 RESID 178 (L): N 117.692 117.692 117.595 0.097 RESID 178 (L): HA 4.134 4.134 4.366 -0.232 RESID 178 (L): C 175.473 175.473 177.079 -1.606 RESID 178 (L): CA 56.561 56.561 56.359 0.202 RESID 178 (L): CB 41.530 41.530 41.868 -0.339 RESID 178 (L): H 7.764 7.764 8.331 -0.567 RESID 179 (Q): N 116.247 116.247 116.922 -0.675 RESID 179 (Q): HA 3.927 3.927 4.250 -0.323 RESID 179 (Q): C 174.539 174.539 177.401 -2.862 RESID 179 (Q): CA 58.155 58.155 57.608 0.547 RESID 179 (Q): CB 28.664 28.664 28.968 -0.305 RESID 179 (Q): H 7.400 7.400 7.517 -0.117 RESID 180 (K): N 116.455 116.455 118.046 -1.591 RESID 180 (K): HA 3.929 3.929 4.168 -0.239 RESID 180 (K): C 172.875 172.875 176.815 -3.940 RESID 180 (K): CA 56.402 56.402 57.050 -0.647 RESID 180 (K): CB 33.473 33.473 33.307 0.166 RESID 180 (K): H 6.811 6.811 7.533 -0.722 RESID 181 (F): N 117.211 117.211 119.471 -2.260 RESID 181 (F): HA 4.876 4.876 4.856 0.020 RESID 181 (F): C 169.426 169.426 174.170 -4.744 RESID 181 (F): CA 53.706 53.706 55.501 -1.795 RESID 181 (F): CB 39.639 39.639 38.578 1.061 RESID 181 (F): H 8.188 8.188 8.316 -0.128 RESID 182 (P): HA 4.725 4.725 4.315 0.410 RESID 182 (P): C 173.784 173.784 176.280 -2.496 RESID 182 (P): CA 64.786 64.786 64.617 0.169 RESID 182 (P): CB 31.535 31.535 32.114 -0.579 RESID 183 (S): N 111.938 111.938 108.266 3.672 RESID 183 (S): HA 4.713 4.713 4.634 0.079 RESID 183 (S): C 171.493 171.493 173.919 -2.426 RESID 183 (S): CA 56.596 56.596 56.767 -0.171 RESID 183 (S): CB 66.911 66.911 65.554 1.357 RESID 183 (S): H 7.600 7.600 7.633 -0.033 RESID 184 (I): N 122.582 122.582 119.330 3.252 RESID 184 (I): HA 3.721 3.721 3.793 -0.072 RESID 184 (I): C 175.198 175.198 176.938 -1.740 RESID 184 (I): CA 63.370 63.370 64.063 -0.693 RESID 184 (I): CB 37.080 37.080 36.890 0.190 RESID 184 (I): H 9.208 9.208 8.731 0.477 RESID 185 (Q): N 121.937 121.937 120.404 1.533 RESID 185 (Q): HA 3.828 3.828 3.893 -0.065 RESID 185 (Q): C 175.550 175.550 178.174 -2.624 RESID 185 (Q): CA 59.681 59.681 59.265 0.416 RESID 185 (Q): CB 27.655 27.655 28.239 -0.584 RESID 185 (Q): H 8.658 8.658 8.293 0.365 RESID 186 (Q): N 116.878 116.878 118.912 -2.034 RESID 186 (Q): HA 4.022 4.022 4.147 -0.125 RESID 186 (Q): C 176.013 176.013 178.174 -2.161 RESID 186 (Q): CA 58.967 58.967 57.627 1.340 RESID 186 (Q): CB 29.740 29.740 29.096 0.644 RESID 186 (Q): H 7.695 7.695 7.508 0.187 RESID 187 (L): N 120.828 120.828 121.454 -0.626 RESID 187 (L): HA 3.496 3.496 3.088 0.408 RESID 187 (L): C 174.815 174.815 179.075 -4.260 RESID 187 (L): CA 57.975 57.975 57.976 -0.001 RESID 187 (L): CB 41.924 41.924 41.583 0.341 RESID 187 (L): H 8.034 8.034 8.253 -0.219 RESID 188 (S): N 111.340 111.340 113.173 -1.833 RESID 188 (S): HA 3.205 3.205 4.132 -0.927 RESID 188 (S): C 171.627 171.627 175.819 -4.192 RESID 188 (S): CA 60.624 60.624 61.174 -0.550 RESID 188 (S): CB 62.962 62.962 62.962 -0.000 RESID 188 (S): H 8.082 8.082 7.902 0.180 RESID 189 (N): N 116.522 116.522 117.138 -0.616 RESID 189 (N): HA 4.702 4.702 4.757 -0.055 RESID 189 (N): C 171.873 171.873 174.827 -2.954 RESID 189 (N): CA 52.786 52.786 52.885 -0.099 RESID 189 (N): CB 40.082 40.082 38.904 1.178 RESID 189 (N): H 6.988 6.988 7.504 -0.516 RESID 190 (A): N 124.523 124.523 122.740 1.783 RESID 190 (A): HA 4.172 4.172 4.373 -0.201 RESID 190 (A): C 174.825 174.825 177.906 -3.081 RESID 190 (A): CA 52.558 52.558 52.401 0.157 RESID 190 (A): CB 19.092 19.092 20.082 -0.990 RESID 190 (A): H 6.904 6.904 7.348 -0.444 RESID 191 (S): N 118.882 118.882 116.189 2.693 RESID 191 (S): HA 4.417 4.417 4.308 0.109 RESID 191 (S): C 172.472 172.472 176.269 -3.797 RESID 191 (S): CA 57.063 57.063 57.582 -0.519 RESID 191 (S): CB 65.194 65.194 64.063 1.131 RESID 191 (S): H 8.837 8.837 9.049 -0.212 RESID 192 (I): N 121.469 121.469 122.900 -1.431 RESID 192 (I): HA 3.554 3.554 3.796 -0.242 RESID 192 (I): C 175.254 175.254 178.288 -3.034 RESID 192 (I): CA 64.530 64.530 64.289 0.241 RESID 192 (I): CB 36.929 36.929 36.194 0.735 RESID 192 (I): H 8.719 8.719 8.592 0.127 RESID 193 (G): N 106.731 106.731 106.570 0.161 RESID 193 (G): C 174.145 174.145 176.427 -2.282 RESID 193 (G): CA 46.862 46.862 47.092 -0.230 RESID 193 (G): H 8.480 8.480 8.711 -0.231 RESID 194 (E): N 121.047 121.047 121.596 -0.549 RESID 194 (E): HA 4.132 4.132 4.276 -0.144 RESID 194 (E): C 177.310 177.310 178.814 -1.504 RESID 194 (E): CA 59.150 59.150 58.203 0.947 RESID 194 (E): CB 30.467 30.467 29.796 0.671 RESID 194 (E): H 7.699 7.699 7.677 0.022 RESID 195 (L): N 119.422 119.422 120.016 -0.594 RESID 195 (L): HA 4.002 4.002 4.206 -0.204 RESID 195 (L): C 177.328 177.328 178.807 -1.479 RESID 195 (L): CA 57.922 57.922 57.815 0.108 RESID 195 (L): CB 43.573 43.573 41.956 1.617 RESID 195 (L): H 8.097 8.097 8.477 -0.380 RESID 196 (E): N 121.048 121.048 119.500 1.548 RESID 196 (E): HA 3.690 3.690 4.159 -0.469 RESID 196 (E): C 175.754 175.754 179.237 -3.483 RESID 196 (E): CA 58.911 58.911 59.598 -0.687 RESID 196 (E): CB 29.121 29.121 29.330 -0.209 RESID 196 (E): H 9.227 9.227 8.525 0.702 RESID 197 (Q): N 116.225 116.225 116.821 -0.596 RESID 197 (Q): HA 4.045 4.045 4.163 -0.118 RESID 197 (Q): C 173.330 173.330 177.563 -4.233 RESID 197 (Q): CA 58.040 58.040 58.095 -0.055 RESID 197 (Q): CB 28.990 28.990 29.083 -0.093 RESID 197 (Q): H 7.195 7.195 7.922 -0.727 RESID 198 (V): N 114.843 114.843 110.916 3.927 RESID 198 (V): HA 4.177 4.177 4.327 -0.150 RESID 198 (V): C 174.247 174.247 176.685 -2.438 RESID 198 (V): CA 63.886 63.886 63.740 0.146 RESID 198 (V): CB 33.828 33.828 33.427 0.401 RESID 198 (V): H 7.595 7.595 7.508 0.087 RESID 199 (V): N 106.257 106.257 115.677 -9.420 RESID 199 (V): HA 4.682 4.682 4.524 0.158 RESID 199 (V): C 173.590 173.590 176.105 -2.515 RESID 199 (V): CA 60.622 60.622 62.215 -1.593 RESID 199 (V): CB 34.026 34.026 33.231 0.795 RESID 199 (V): H 7.741 7.741 8.231 -0.490 RESID 200 (G): N 111.054 111.054 105.801 5.253 RESID 200 (G): C 170.792 170.792 173.211 -2.419 RESID 200 (G): CA 44.883 44.883 45.511 -0.629 RESID 200 (G): H 8.120 8.120 7.441 0.679 RESID 201 (Q): N 119.321 119.321 120.963 -1.642 RESID 201 (Q): HA 3.742 3.742 3.969 -0.227 RESID 201 (Q): C 174.447 174.447 177.634 -3.187 RESID 201 (Q): CA 60.615 60.615 59.250 1.365 RESID 201 (Q): CB 29.192 29.192 28.642 0.550 RESID 201 (Q): H 8.661 8.661 8.717 -0.056 RESID 202 (A): N 121.961 121.961 121.521 0.440 RESID 202 (A): HA 4.086 4.086 4.181 -0.095 RESID 202 (A): C 178.658 178.658 179.286 -0.628 RESID 202 (A): CA 55.675 55.675 55.016 0.659 RESID 202 (A): CB 18.003 18.003 17.558 0.445 RESID 202 (A): H 8.447 8.447 8.551 -0.104 RESID 203 (V): N 118.956 118.956 118.396 0.560 RESID 203 (V): HA 3.761 3.761 3.708 0.053 RESID 203 (V): C 175.289 175.289 178.029 -2.740 RESID 203 (V): CA 65.398 65.398 65.198 0.200 RESID 203 (V): CB 31.051 31.051 30.808 0.243 RESID 203 (V): H 8.540 8.540 7.854 0.686 RESID 204 (A): N 122.844 122.844 122.754 0.090 RESID 204 (A): HA 3.738 3.738 3.927 -0.189 RESID 204 (A): C 176.373 176.373 179.769 -3.396 RESID 204 (A): CA 56.002 56.002 55.538 0.464 RESID 204 (A): CB 20.101 20.101 18.112 1.989 RESID 204 (A): H 8.025 8.025 8.266 -0.241 RESID 205 (Q): N 114.385 114.385 117.995 -3.610 RESID 205 (Q): HA 3.907 3.907 3.898 0.009 RESID 205 (Q): C 176.477 176.477 178.802 -2.325 RESID 205 (Q): CA 59.128 59.128 59.255 -0.127 RESID 205 (Q): CB 28.032 28.032 28.810 -0.778 RESID 205 (Q): H 7.824 7.824 8.242 -0.418 RESID 206 (Q): N 119.529 119.529 118.958 0.571 RESID 206 (Q): HA 4.093 4.093 4.120 -0.027 RESID 206 (Q): C 176.612 176.612 178.752 -2.140 RESID 206 (Q): CA 59.089 59.089 58.516 0.573 RESID 206 (Q): CB 28.639 28.639 28.397 0.242 RESID 206 (Q): H 7.467 7.467 7.700 -0.233 RESID 207 (I): N 121.512 121.512 121.426 0.086 RESID 207 (I): HA 3.576 3.576 3.598 -0.022 RESID 207 (I): C 174.200 174.200 177.579 -3.379 RESID 207 (I): CA 65.601 65.601 65.787 -0.186 RESID 207 (I): CB 38.245 38.245 38.131 0.114 RESID 207 (I): H 8.548 8.548 8.085 0.464 RESID 208 (H): N 117.504 117.504 119.986 -2.482 RESID 208 (H): HA 4.389 4.389 4.038 0.351 RESID 208 (H): C 175.924 175.924 177.015 -1.091 RESID 208 (H): CA 60.063 60.063 59.511 0.552 RESID 208 (H): CB 29.758 29.758 30.674 -0.916 RESID 208 (H): H 8.305 8.305 8.565 -0.260 RESID 209 (A): N 120.769 120.769 120.985 -0.216 RESID 209 (A): HA 3.990 3.990 3.937 0.053 RESID 209 (A): C 176.760 176.760 179.053 -2.293 RESID 209 (A): CA 54.878 54.878 54.296 0.582 RESID 209 (A): CB 18.149 18.149 17.596 0.553 RESID 209 (A): H 8.244 8.244 8.463 -0.219 RESID 210 (F): N 119.492 119.492 120.405 -0.913 RESID 210 (F): HA 4.009 4.009 4.022 -0.013 RESID 210 (F): C 174.749 174.749 176.459 -1.710 RESID 210 (F): CA 61.281 61.281 61.990 -0.709 RESID 210 (F): CB 39.234 39.234 39.252 -0.018 RESID 210 (F): H 7.903 7.903 7.374 0.529 RESID 211 (F): N 113.158 113.158 113.007 0.151 RESID 211 (F): HA 4.376 4.376 4.594 -0.218 RESID 211 (F): C 173.560 173.560 176.459 -2.899 RESID 211 (F): CA 60.418 60.418 58.620 1.798 RESID 211 (F): CB 39.638 39.638 38.326 1.312 RESID 211 (F): H 7.491 7.491 7.063 0.428 RESID 212 (T): N 111.345 111.345 114.402 -3.057 RESID 212 (T): HA 4.322 4.322 4.093 0.229 RESID 212 (T): C 171.555 171.555 175.232 -3.677 RESID 212 (T): CA 62.668 62.668 64.345 -1.677 RESID 212 (T): CB 69.933 69.933 69.043 0.890 RESID 212 (T): H 7.543 7.543 6.909 0.634 RESID 213 (Q): N 123.165 123.165 122.210 0.955 RESID 213 (Q): HA 4.547 4.547 4.662 -0.115 RESID 213 (Q): C 170.915 170.915 174.044 -3.129 RESID 213 (Q): CA 53.866 53.866 53.360 0.506 RESID 213 (Q): CB 28.679 28.679 29.479 -0.800 RESID 213 (Q): H 7.684 7.684 7.607 0.077 RESID 214 (P): HA 4.330 4.330 4.288 0.042 RESID 214 (P): C 173.308 173.308 176.165 -2.857 RESID 214 (P): CA 63.434 63.434 63.326 0.108 RESID 214 (P): CB 31.934 31.934 32.256 -0.322 N HA C CA CB H RESID 134 (M): -1.169 -0.340 -2.338 0.406 0.381 -0.306 RESID 135 (L): -4.665 -0.481 -1.669 0.766 -0.369 -0.511 RESID 136 (V): -3.107 -0.182 -2.636 0.536 -0.855 -0.320 RESID 137 (P): ----- -0.112 -2.677 -0.342 -0.154 ----- RESID 138 (R): -2.969 -0.181 -2.889 0.634 0.503 -0.394 RESID 139 (G): 2.544 ----- -2.924 0.717 ----- 0.235 RESID 140 (S): -1.665 ----- -1.970 0.339 0.644 0.144 RESID 141 (S): 1.947 -0.451 -1.699 0.205 -0.719 -0.039 RESID 142 (K): -0.034 -0.196 -2.723 -0.037 0.491 -0.297 RESID 143 (N): 1.494 -0.129 -1.541 0.398 -0.003 0.606 RESID 144 (P): ----- -0.103 -2.120 0.731 -0.123 ----- RESID 145 (L): -0.286 -0.140 -2.322 0.420 -0.421 -0.061 RESID 146 (L): -1.524 -0.111 -1.770 0.513 1.523 0.086 RESID 147 (G): -5.049 ----- -0.906 1.136 ----- 0.324 RESID 148 (K): 1.648 ----- ----- 1.484 -1.521 -0.021 RESID 149 (K): -0.175 0.028 -2.495 0.260 0.156 -0.262 RESID 150 (R): -6.135 -0.084 -1.973 1.212 1.055 -0.367 RESID 151 (A): -5.766 -0.223 -1.069 1.211 -0.388 0.135 RESID 152 (L): -5.030 -0.374 -0.992 0.862 -2.032 -0.313 RESID 153 (L): -2.761 -0.516 -1.126 1.498 -0.268 -0.253 RESID 154 (L): -3.543 -0.353 -1.530 0.270 0.565 -0.398 RESID 155 (S): -5.376 -0.187 -3.265 0.581 -0.030 -0.451 RESID 156 (E): -1.634 -0.183 -3.481 0.757 0.003 -0.356 RESID 157 (P): ----- -0.088 -1.737 -0.205 -0.079 ----- RESID 158 (S): 1.932 -0.269 -2.298 2.267 0.336 0.026 RESID 159 (L): 2.463 0.205 -2.828 0.214 -0.393 0.667 RESID 160 (L): 4.700 -0.128 -2.940 1.522 0.292 0.111 RESID 161 (R): -1.553 -0.226 -2.024 0.412 -0.077 -1.027 RESID 162 (T): 0.859 -0.481 -3.032 1.791 -0.695 0.195 RESID 163 (V): -3.527 -0.138 -1.849 -0.089 -0.152 -0.210 RESID 164 (Q): 1.255 -0.412 -1.426 1.300 -0.024 0.697 RESID 165 (Q): -3.350 -0.284 -2.183 1.288 -0.257 -0.405 RESID 166 (I): 1.565 -0.472 -2.843 2.068 0.060 0.058 RESID 167 (P): ----- -0.345 -4.334 0.882 -0.210 ----- RESID 168 (G): -2.663 ----- -3.332 0.303 ----- -0.015 RESID 169 (V): -1.193 0.085 -2.863 -0.437 -1.479 0.115 RESID 170 (G): 0.389 ----- -2.204 0.610 ----- -0.278 RESID 171 (K): -4.570 -0.224 -1.138 1.799 0.284 0.277 RESID 172 (V): -1.678 -0.156 -1.830 1.030 0.308 0.662 RESID 173 (K): -4.581 0.015 -3.169 0.006 0.762 -0.490 RESID 174 (A): -3.214 -0.222 -4.741 0.543 0.373 -0.644 RESID 175 (P): ----- -0.104 -1.861 0.320 -0.191 ----- RESID 176 (L): -2.491 -0.152 -1.465 -0.083 -0.418 -0.757 RESID 177 (L): -0.955 -0.138 -3.551 -0.277 0.913 -0.690 RESID 178 (L): 0.097 -0.232 -1.606 0.202 -0.339 -0.567 RESID 179 (Q): -0.675 -0.323 -2.862 0.547 -0.305 -0.117 RESID 180 (K): -1.591 -0.239 -3.940 -0.647 0.166 -0.722 RESID 181 (F): -2.260 0.020 -4.744 -1.795 1.061 -0.128 RESID 182 (P): ----- 0.410 -2.496 0.169 -0.579 ----- RESID 183 (S): 3.672 0.079 -2.426 -0.171 1.357 -0.033 RESID 184 (I): 3.252 -0.072 -1.740 -0.693 0.190 0.477 RESID 185 (Q): 1.533 -0.065 -2.624 0.416 -0.584 0.365 RESID 186 (Q): -2.034 -0.125 -2.161 1.340 0.644 0.187 RESID 187 (L): -0.626 0.408 -4.260 -0.001 0.341 -0.219 RESID 188 (S): -1.833 -0.927 -4.192 -0.550 -0.000 0.180 RESID 189 (N): -0.616 -0.055 -2.954 -0.099 1.178 -0.516 RESID 190 (A): 1.783 -0.201 -3.081 0.157 -0.990 -0.444 RESID 191 (S): 2.693 0.109 -3.797 -0.519 1.131 -0.212 RESID 192 (I): -1.431 -0.242 -3.034 0.241 0.735 0.127 RESID 193 (G): 0.161 ----- -2.282 -0.230 ----- -0.231 RESID 194 (E): -0.549 -0.144 -1.504 0.947 0.671 0.022 RESID 195 (L): -0.594 -0.204 -1.479 0.108 1.617 -0.380 RESID 196 (E): 1.548 -0.469 -3.483 -0.687 -0.209 0.702 RESID 197 (Q): -0.596 -0.118 -4.233 -0.055 -0.093 -0.727 RESID 198 (V): 3.927 -0.150 -2.438 0.146 0.401 0.087 RESID 199 (V): -9.420 0.158 -2.515 -1.593 0.795 -0.490 RESID 200 (G): 5.253 ----- -2.419 -0.629 ----- 0.679 RESID 201 (Q): -1.642 -0.227 -3.187 1.365 0.550 -0.056 RESID 202 (A): 0.440 -0.095 -0.628 0.659 0.445 -0.104 RESID 203 (V): 0.560 0.053 -2.740 0.200 0.243 0.686 RESID 204 (A): 0.090 -0.189 -3.396 0.464 1.989 -0.241 RESID 205 (Q): -3.610 0.009 -2.325 -0.127 -0.778 -0.418 RESID 206 (Q): 0.571 -0.027 -2.140 0.573 0.242 -0.233 RESID 207 (I): 0.086 -0.022 -3.379 -0.186 0.114 0.464 RESID 208 (H): -2.482 0.351 -1.091 0.552 -0.916 -0.260 RESID 209 (A): -0.216 0.053 -2.293 0.582 0.553 -0.219 RESID 210 (F): -0.913 -0.013 -1.710 -0.709 -0.018 0.529 RESID 211 (F): 0.151 -0.218 -2.899 1.798 1.312 0.428 RESID 212 (T): -3.057 0.229 -3.677 -1.677 0.890 0.634 RESID 213 (Q): 0.955 -0.115 -3.129 0.506 -0.800 0.077 RESID 214 (P): ----- 0.042 -2.857 0.108 -0.322 ----- DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 74 Average Difference: 0.909 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 86 Average Difference: 0.094 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 2.674 ppm Count: 81 Average Difference: 2.515 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 82 Average Difference: -0.365 +/- 0.786 ppm DATA CS_STAT_INFO CB RMS: 0.739 ppm Count: 76 Average Difference: -0.126 +/- 0.733 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 74 Average Difference: 0.070 +/- 0.407 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.863 -0.314 RESID 133 (H): C 172.275 172.275 174.553 -2.278 RESID 133 (H): CA 56.202 56.202 56.281 -0.079 RESID 133 (H): CB 30.294 30.294 30.389 -0.095 RESID 134 (M): N 120.816 120.816 119.144 1.672 RESID 134 (M): HA 4.357 4.357 4.785 -0.428 RESID 134 (M): C 172.968 172.968 174.844 -1.876 RESID 134 (M): CA 55.497 55.497 54.631 0.866 RESID 134 (M): CB 32.805 32.805 35.256 -2.451 RESID 134 (M): H 8.098 8.098 8.043 0.055 RESID 135 (L): N 123.498 123.498 123.845 -0.347 RESID 135 (L): HA 4.321 4.321 4.757 -0.436 RESID 135 (L): C 174.116 174.116 175.191 -1.075 RESID 135 (L): CA 55.163 55.163 54.266 0.897 RESID 135 (L): CB 42.265 42.265 42.816 -0.551 RESID 135 (L): H 8.193 8.193 8.428 -0.235 RESID 136 (V): N 122.469 122.469 127.899 -5.430 RESID 136 (V): HA 4.369 4.369 4.534 -0.165 RESID 136 (V): C 171.506 171.506 174.257 -2.751 RESID 136 (V): CA 59.696 59.696 58.381 1.315 RESID 136 (V): CB 32.731 32.731 32.950 -0.219 RESID 136 (V): H 8.018 8.018 8.385 -0.367 RESID 137 (P): HA 4.358 4.358 4.545 -0.187 RESID 137 (P): C 174.241 174.241 176.821 -2.580 RESID 137 (P): CA 63.031 63.031 63.051 -0.020 RESID 137 (P): CB 31.916 31.916 32.134 -0.218 RESID 138 (R): N 121.990 121.990 122.888 -0.898 RESID 138 (R): HA 4.247 4.247 4.338 -0.091 RESID 138 (R): C 174.361 174.361 176.897 -2.536 RESID 138 (R): CA 56.496 56.496 56.520 -0.024 RESID 138 (R): CB 30.731 30.731 30.330 0.401 RESID 138 (R): H 8.449 8.449 8.664 -0.215 RESID 139 (G): N 110.513 110.513 108.285 2.228 RESID 139 (G): C 171.411 171.411 173.268 -1.857 RESID 139 (G): CA 45.260 45.260 44.904 0.356 RESID 139 (G): H 8.485 8.485 7.733 0.752 RESID 140 (S): N 115.549 115.549 118.068 -2.519 RESID 140 (S): C 171.654 171.654 174.041 -2.387 RESID 140 (S): CA 58.455 58.455 57.980 0.475 RESID 140 (S): CB 64.052 64.052 65.658 -1.606 RESID 140 (S): H 8.156 8.156 8.358 -0.202 RESID 141 (S): N 123.689 123.689 119.005 4.684 RESID 141 (S): HA 4.311 4.311 4.605 -0.294 RESID 141 (S): C 172.089 172.089 174.175 -2.086 RESID 141 (S): CA 58.751 58.751 58.280 0.471 RESID 141 (S): CB 63.675 63.675 63.583 0.092 RESID 141 (S): H 8.276 8.276 8.380 -0.104 RESID 142 (K): N 122.762 122.762 125.231 -2.469 RESID 142 (K): HA 4.281 4.281 4.633 -0.352 RESID 142 (K): C 173.230 173.230 175.400 -2.170 RESID 142 (K): CA 56.080 56.080 55.600 0.480 RESID 142 (K): CB 32.971 32.971 33.836 -0.865 RESID 142 (K): H 8.255 8.255 8.699 -0.444 RESID 143 (N): N 120.224 120.224 119.058 1.166 RESID 143 (N): HA 4.901 4.901 5.067 -0.166 RESID 143 (N): C 171.174 171.174 172.947 -1.773 RESID 143 (N): CA 51.156 51.156 51.202 -0.046 RESID 143 (N): CB 38.944 38.944 38.517 0.427 RESID 143 (N): H 8.251 8.251 8.403 -0.152 RESID 144 (P): HA 4.359 4.359 4.458 -0.099 RESID 144 (P): C 174.460 174.460 176.086 -1.626 RESID 144 (P): CA 63.616 63.616 63.213 0.403 RESID 144 (P): CB 31.988 31.988 31.370 0.618 RESID 145 (L): N 120.059 120.059 126.176 -6.117 RESID 145 (L): HA 4.232 4.232 4.228 0.004 RESID 145 (L): C 174.882 174.882 176.333 -1.451 RESID 145 (L): CA 55.496 55.496 56.518 -1.022 RESID 145 (L): CB 41.789 41.789 42.882 -1.093 RESID 145 (L): H 8.132 8.132 7.988 0.144 RESID 146 (L): N 121.075 121.075 119.430 1.645 RESID 146 (L): HA 4.275 4.275 4.503 -0.228 RESID 146 (L): C 175.130 175.130 176.595 -1.465 RESID 146 (L): CA 55.386 55.386 54.597 0.789 RESID 146 (L): CB 42.294 42.294 41.192 1.102 RESID 146 (L): H 7.768 7.768 7.872 -0.104 RESID 147 (G): N 109.343 109.343 111.430 -2.087 RESID 147 (G): C 171.604 171.604 172.357 -0.753 RESID 147 (G): CA 45.416 45.416 44.793 0.623 RESID 147 (G): H 8.241 8.241 8.167 0.074 RESID 148 (K): N 120.898 120.898 121.240 -0.342 RESID 148 (K): CA 56.539 56.539 55.691 0.848 RESID 148 (K): CB 32.892 32.892 32.448 0.444 RESID 148 (K): H 8.080 8.080 8.302 -0.222 RESID 149 (K): N 121.952 121.952 125.549 -3.597 RESID 149 (K): HA 4.226 4.226 4.407 -0.181 RESID 149 (K): C 174.134 174.134 175.369 -1.235 RESID 149 (K): CA 56.672 56.672 55.926 0.746 RESID 149 (K): CB 32.888 32.888 32.986 -0.098 RESID 149 (K): H 8.278 8.278 8.703 -0.425 RESID 150 (R): N 122.068 122.068 125.450 -3.382 RESID 150 (R): HA 4.194 4.194 4.445 -0.251 RESID 150 (R): C 173.380 173.380 175.754 -2.374 RESID 150 (R): CA 56.557 56.557 55.521 1.036 RESID 150 (R): CB 30.691 30.691 30.052 0.639 RESID 150 (R): H 8.267 8.267 8.530 -0.263 RESID 151 (A): N 124.570 124.570 130.088 -5.518 RESID 151 (A): HA 4.215 4.215 4.407 -0.192 RESID 151 (A): C 175.013 175.013 176.168 -1.155 RESID 151 (A): CA 52.718 52.718 51.486 1.232 RESID 151 (A): CB 19.103 19.103 19.166 -0.063 RESID 151 (A): H 8.233 8.233 8.607 -0.374 RESID 152 (L): N 121.127 121.127 125.455 -4.328 RESID 152 (L): HA 4.271 4.271 4.565 -0.294 RESID 152 (L): C 174.537 174.537 175.792 -1.255 RESID 152 (L): CA 55.483 55.483 54.805 0.678 RESID 152 (L): CB 42.316 42.316 42.511 -0.195 RESID 152 (L): H 8.074 8.074 8.335 -0.261 RESID 153 (L): N 122.758 122.758 127.345 -4.587 RESID 153 (L): HA 4.259 4.259 4.698 -0.439 RESID 153 (L): C 174.440 174.440 175.169 -0.729 RESID 153 (L): CA 55.333 55.333 53.590 1.743 RESID 153 (L): CB 42.213 42.213 45.889 -3.676 RESID 153 (L): H 8.120 8.120 8.285 -0.165 RESID 154 (L): N 122.436 122.436 122.248 0.188 RESID 154 (L): HA 4.335 4.335 4.383 -0.048 RESID 154 (L): C 174.442 174.442 176.655 -2.213 RESID 154 (L): CA 55.120 55.120 55.107 0.013 RESID 154 (L): CB 42.321 42.321 40.983 1.338 RESID 154 (L): H 8.113 8.113 8.492 -0.379 RESID 155 (S): N 115.934 115.934 121.836 -5.902 RESID 155 (S): HA 4.394 4.394 4.533 -0.139 RESID 155 (S): C 171.305 171.305 174.092 -2.787 RESID 155 (S): CA 58.354 58.354 58.678 -0.324 RESID 155 (S): CB 63.907 63.907 63.351 0.556 RESID 155 (S): H 8.085 8.085 8.407 -0.322 RESID 156 (E): N 123.889 123.889 126.748 -2.859 RESID 156 (E): HA 4.524 4.524 4.721 -0.197 RESID 156 (E): C 172.238 172.238 175.304 -3.066 RESID 156 (E): CA 54.405 54.405 53.240 1.165 RESID 156 (E): CB 29.734 29.734 30.448 -0.714 RESID 156 (E): H 8.300 8.300 8.298 0.002 RESID 157 (P): HA 4.367 4.367 4.369 -0.002 RESID 157 (P): C 175.106 175.106 176.808 -1.702 RESID 157 (P): CA 63.568 63.568 63.691 -0.123 RESID 157 (P): CB 32.072 32.072 32.094 -0.022 RESID 158 (S): N 115.276 115.276 116.381 -1.105 RESID 158 (S): HA 4.341 4.341 4.452 -0.111 RESID 158 (S): C 173.174 173.174 174.421 -1.247 RESID 158 (S): CA 59.035 59.035 58.458 0.577 RESID 158 (S): CB 63.401 63.401 61.957 1.444 RESID 158 (S): H 8.356 8.356 8.338 0.018 RESID 159 (L): N 126.925 126.925 126.193 0.732 RESID 159 (L): HA 4.164 4.164 4.455 -0.291 RESID 159 (L): C 175.170 175.170 177.517 -2.347 RESID 159 (L): CA 57.937 57.937 55.974 1.963 RESID 159 (L): CB 41.640 41.640 42.660 -1.020 RESID 159 (L): H 8.412 8.412 7.995 0.417 RESID 160 (L): N 118.775 118.775 117.546 1.229 RESID 160 (L): HA 3.833 3.833 3.856 -0.023 RESID 160 (L): C 175.413 175.413 178.574 -3.161 RESID 160 (L): CA 58.492 58.492 58.477 0.015 RESID 160 (L): CB 41.447 41.447 40.512 0.935 RESID 160 (L): H 7.981 7.981 7.775 0.206 RESID 161 (R): N 117.104 117.104 117.154 -0.050 RESID 161 (R): HA 3.909 3.909 4.075 -0.166 RESID 161 (R): C 175.815 175.815 177.344 -1.529 RESID 161 (R): CA 59.036 59.036 58.684 0.353 RESID 161 (R): CB 29.695 29.695 29.098 0.597 RESID 161 (R): H 7.712 7.712 8.341 -0.629 RESID 162 (T): N 115.756 115.756 114.575 1.181 RESID 162 (T): HA 3.820 3.820 4.309 -0.489 RESID 162 (T): C 173.611 173.611 176.797 -3.186 RESID 162 (T): CA 66.867 66.867 64.926 1.941 RESID 162 (T): CB 68.815 68.815 69.471 -0.656 RESID 162 (T): H 7.891 7.891 7.735 0.156 RESID 163 (V): N 118.971 118.971 122.962 -3.991 RESID 163 (V): HA 3.538 3.538 3.630 -0.092 RESID 163 (V): C 174.644 174.644 176.870 -2.226 RESID 163 (V): CA 65.928 65.928 65.323 0.605 RESID 163 (V): CB 31.644 31.644 31.347 0.297 RESID 163 (V): H 8.151 8.151 8.598 -0.447 RESID 164 (Q): N 116.280 116.280 114.728 1.552 RESID 164 (Q): HA 3.791 3.791 4.205 -0.414 RESID 164 (Q): C 174.600 174.600 176.085 -1.485 RESID 164 (Q): CA 58.194 58.194 56.891 1.303 RESID 164 (Q): CB 28.641 28.641 28.401 0.240 RESID 164 (Q): H 8.198 8.198 7.485 0.713 RESID 165 (Q): N 114.153 114.153 117.634 -3.481 RESID 165 (Q): HA 4.075 4.075 4.358 -0.283 RESID 165 (Q): C 173.327 173.327 175.474 -2.147 RESID 165 (Q): CA 55.807 55.807 54.685 1.122 RESID 165 (Q): CB 29.171 29.171 29.198 -0.027 RESID 165 (Q): H 7.181 7.181 7.566 -0.386 RESID 166 (I): N 125.188 125.188 122.927 2.261 RESID 166 (I): HA 3.475 3.475 4.137 -0.662 RESID 166 (I): C 171.731 171.731 174.350 -2.619 RESID 166 (I): CA 60.504 60.504 58.031 2.474 RESID 166 (I): CB 37.676 37.676 38.126 -0.450 RESID 166 (I): H 7.295 7.295 7.227 0.068 RESID 167 (P): HA 4.065 4.065 4.425 -0.360 RESID 167 (P): C 172.846 172.846 177.046 -4.200 RESID 167 (P): CA 64.504 64.504 63.758 0.746 RESID 167 (P): CB 31.753 31.753 32.107 -0.354 RESID 168 (G): N 108.505 108.505 111.148 -2.643 RESID 168 (G): C 171.852 171.852 175.502 -3.650 RESID 168 (G): CA 45.089 45.089 45.273 -0.184 RESID 168 (G): H 8.167 8.167 8.187 -0.020 RESID 169 (V): N 120.690 120.690 123.258 -2.568 RESID 169 (V): HA 3.813 3.813 3.805 0.008 RESID 169 (V): C 173.601 173.601 175.748 -2.147 RESID 169 (V): CA 64.821 64.821 65.365 -0.544 RESID 169 (V): CB 30.891 30.891 32.579 -1.688 RESID 169 (V): H 7.752 7.752 7.676 0.076 RESID 170 (G): N 106.148 106.148 104.195 1.953 RESID 170 (G): C 171.139 171.139 172.439 -1.300 RESID 170 (G): CA 45.086 45.086 44.691 0.395 RESID 170 (G): H 7.621 7.621 7.348 0.273 RESID 171 (K): N 116.745 116.745 120.457 -3.712 RESID 171 (K): HA 3.919 3.919 4.271 -0.352 RESID 171 (K): C 175.899 175.899 178.484 -2.585 RESID 171 (K): CA 59.123 59.123 57.217 1.906 RESID 171 (K): CB 33.035 33.035 32.998 0.037 RESID 171 (K): H 8.447 8.447 8.245 0.202 RESID 172 (V): N 118.206 118.206 120.441 -2.235 RESID 172 (V): HA 3.846 3.846 3.876 -0.030 RESID 172 (V): C 175.282 175.282 176.745 -1.463 RESID 172 (V): CA 65.146 65.146 64.626 0.520 RESID 172 (V): CB 31.895 31.895 31.745 0.150 RESID 172 (V): H 8.332 8.332 7.862 0.470 RESID 173 (K): N 115.136 115.136 116.988 -1.852 RESID 173 (K): HA 4.263 4.263 4.373 -0.110 RESID 173 (K): C 174.708 174.708 176.819 -2.111 RESID 173 (K): CA 57.231 57.231 56.724 0.507 RESID 173 (K): CB 33.157 33.157 31.693 1.464 RESID 173 (K): H 7.577 7.577 8.250 -0.673 RESID 174 (A): N 120.521 120.521 124.870 -4.349 RESID 174 (A): HA 3.891 3.891 4.252 -0.361 RESID 174 (A): C 172.263 172.263 177.018 -4.755 RESID 174 (A): CA 57.246 57.246 56.461 0.785 RESID 174 (A): CB 16.818 16.818 16.409 0.409 RESID 174 (A): H 7.343 7.343 7.464 -0.121 RESID 175 (P): HA 4.139 4.139 4.220 -0.081 RESID 175 (P): C 176.337 176.337 178.334 -1.997 RESID 175 (P): CA 65.832 65.832 65.807 0.025 RESID 175 (P): CB 31.012 31.012 31.302 -0.291 RESID 176 (L): N 116.309 116.309 118.560 -2.251 RESID 176 (L): HA 4.033 4.033 4.099 -0.066 RESID 176 (L): C 177.160 177.160 179.095 -1.935 RESID 176 (L): CA 57.268 57.268 57.656 -0.388 RESID 176 (L): CB 41.489 41.489 41.748 -0.259 RESID 176 (L): H 6.713 6.713 7.735 -1.022 RESID 177 (L): N 118.755 118.755 119.873 -1.118 RESID 177 (L): HA 4.062 4.062 4.069 -0.007 RESID 177 (L): C 175.631 175.631 178.812 -3.181 RESID 177 (L): CA 57.865 57.865 58.188 -0.323 RESID 177 (L): CB 42.542 42.542 41.753 0.789 RESID 177 (L): H 7.660 7.660 8.023 -0.363 RESID 178 (L): N 117.692 117.692 115.983 1.709 RESID 178 (L): HA 4.134 4.134 4.225 -0.091 RESID 178 (L): C 175.473 175.473 177.937 -2.464 RESID 178 (L): CA 56.561 56.561 56.712 -0.151 RESID 178 (L): CB 41.530 41.530 41.507 0.023 RESID 178 (L): H 7.764 7.764 8.097 -0.333 RESID 179 (Q): N 116.247 116.247 114.734 1.513 RESID 179 (Q): HA 3.927 3.927 4.295 -0.368 RESID 179 (Q): C 174.539 174.539 176.753 -2.214 RESID 179 (Q): CA 58.155 58.155 56.515 1.640 RESID 179 (Q): CB 28.664 28.664 28.954 -0.290 RESID 179 (Q): H 7.400 7.400 7.617 -0.217 RESID 180 (K): N 116.455 116.455 118.320 -1.865 RESID 180 (K): HA 3.929 3.929 4.232 -0.303 RESID 180 (K): C 172.875 172.875 176.561 -3.686 RESID 180 (K): CA 56.402 56.402 56.709 -0.307 RESID 180 (K): CB 33.473 33.473 34.149 -0.676 RESID 180 (K): H 6.811 6.811 7.683 -0.872 RESID 181 (F): N 117.211 117.211 119.632 -2.421 RESID 181 (F): HA 4.876 4.876 4.900 -0.024 RESID 181 (F): C 169.426 169.426 174.673 -5.247 RESID 181 (F): CA 53.706 53.706 55.464 -1.758 RESID 181 (F): CB 39.639 39.639 38.493 1.145 RESID 181 (F): H 8.188 8.188 8.343 -0.155 RESID 182 (P): HA 4.725 4.725 4.338 0.387 RESID 182 (P): C 173.784 173.784 176.643 -2.859 RESID 182 (P): CA 64.786 64.786 64.165 0.621 RESID 182 (P): CB 31.535 31.535 32.283 -0.748 RESID 183 (S): N 111.938 111.938 110.509 1.429 RESID 183 (S): HA 4.713 4.713 4.668 0.045 RESID 183 (S): C 171.493 171.493 174.385 -2.892 RESID 183 (S): CA 56.596 56.596 56.828 -0.231 RESID 183 (S): CB 66.911 66.911 65.257 1.654 RESID 183 (S): H 7.600 7.600 7.644 -0.044 RESID 184 (I): N 122.582 122.582 120.797 1.785 RESID 184 (I): HA 3.721 3.721 3.866 -0.145 RESID 184 (I): C 175.198 175.198 176.806 -1.608 RESID 184 (I): CA 63.370 63.370 64.396 -1.026 RESID 184 (I): CB 37.080 37.080 37.332 -0.252 RESID 184 (I): H 9.208 9.208 8.670 0.538 RESID 185 (Q): N 121.937 121.937 120.297 1.640 RESID 185 (Q): HA 3.828 3.828 3.979 -0.151 RESID 185 (Q): C 175.550 175.550 178.263 -2.713 RESID 185 (Q): CA 59.681 59.681 58.876 0.805 RESID 185 (Q): CB 27.655 27.655 28.025 -0.370 RESID 185 (Q): H 8.658 8.658 8.468 0.190 RESID 186 (Q): N 116.878 116.878 118.709 -1.831 RESID 186 (Q): HA 4.022 4.022 4.128 -0.106 RESID 186 (Q): C 176.013 176.013 177.946 -1.933 RESID 186 (Q): CA 58.967 58.967 57.465 1.502 RESID 186 (Q): CB 29.740 29.740 28.866 0.875 RESID 186 (Q): H 7.695 7.695 7.714 -0.019 RESID 187 (L): N 120.828 120.828 121.308 -0.480 RESID 187 (L): HA 3.496 3.496 2.979 0.517 RESID 187 (L): C 174.815 174.815 179.048 -4.233 RESID 187 (L): CA 57.975 57.975 57.911 0.064 RESID 187 (L): CB 41.924 41.924 41.661 0.263 RESID 187 (L): H 8.034 8.034 7.735 0.299 RESID 188 (S): N 111.340 111.340 113.233 -1.893 RESID 188 (S): HA 3.205 3.205 4.109 -0.904 RESID 188 (S): C 171.627 171.627 175.715 -4.088 RESID 188 (S): CA 60.624 60.624 61.053 -0.429 RESID 188 (S): CB 62.962 62.962 63.109 -0.147 RESID 188 (S): H 8.082 8.082 7.791 0.291 RESID 189 (N): N 116.522 116.522 116.986 -0.464 RESID 189 (N): HA 4.702 4.702 4.452 0.250 RESID 189 (N): C 171.873 171.873 174.895 -3.022 RESID 189 (N): CA 52.786 52.786 53.439 -0.653 RESID 189 (N): CB 40.082 40.082 38.427 1.655 RESID 189 (N): H 6.988 6.988 7.752 -0.764 RESID 190 (A): N 124.523 124.523 121.881 2.642 RESID 190 (A): HA 4.172 4.172 4.377 -0.205 RESID 190 (A): C 174.825 174.825 177.373 -2.548 RESID 190 (A): CA 52.558 52.558 52.273 0.285 RESID 190 (A): CB 19.092 19.092 20.105 -1.013 RESID 190 (A): H 6.904 6.904 7.146 -0.242 RESID 191 (S): N 118.882 118.882 115.686 3.196 RESID 191 (S): HA 4.417 4.417 4.369 0.048 RESID 191 (S): C 172.472 172.472 176.189 -3.717 RESID 191 (S): CA 57.063 57.063 57.392 -0.330 RESID 191 (S): CB 65.194 65.194 63.999 1.195 RESID 191 (S): H 8.837 8.837 8.519 0.318 RESID 192 (I): N 121.469 121.469 123.774 -2.305 RESID 192 (I): HA 3.554 3.554 3.755 -0.201 RESID 192 (I): C 175.254 175.254 178.234 -2.980 RESID 192 (I): CA 64.530 64.530 64.749 -0.218 RESID 192 (I): CB 36.929 36.929 36.525 0.404 RESID 192 (I): H 8.719 8.719 8.623 0.096 RESID 193 (G): N 106.731 106.731 106.038 0.693 RESID 193 (G): C 174.145 174.145 176.676 -2.531 RESID 193 (G): CA 46.862 46.862 47.017 -0.156 RESID 193 (G): H 8.480 8.480 8.681 -0.201 RESID 194 (E): N 121.047 121.047 122.066 -1.019 RESID 194 (E): HA 4.132 4.132 4.348 -0.216 RESID 194 (E): C 177.310 177.310 179.129 -1.819 RESID 194 (E): CA 59.150 59.150 58.103 1.047 RESID 194 (E): CB 30.467 30.467 29.476 0.991 RESID 194 (E): H 7.699 7.699 7.909 -0.210 RESID 195 (L): N 119.422 119.422 120.144 -0.722 RESID 195 (L): HA 4.002 4.002 4.092 -0.090 RESID 195 (L): C 177.328 177.328 179.007 -1.679 RESID 195 (L): CA 57.922 57.922 57.910 0.012 RESID 195 (L): CB 43.573 43.573 41.686 1.887 RESID 195 (L): H 8.097 8.097 8.414 -0.317 RESID 196 (E): N 121.048 121.048 119.601 1.447 RESID 196 (E): HA 3.690 3.690 4.200 -0.510 RESID 196 (E): C 175.754 175.754 179.017 -3.263 RESID 196 (E): CA 58.911 58.911 59.493 -0.582 RESID 196 (E): CB 29.121 29.121 29.331 -0.210 RESID 196 (E): H 9.227 9.227 8.496 0.731 RESID 197 (Q): N 116.225 116.225 117.889 -1.664 RESID 197 (Q): HA 4.045 4.045 4.146 -0.101 RESID 197 (Q): C 173.330 173.330 177.384 -4.054 RESID 197 (Q): CA 58.040 58.040 58.145 -0.105 RESID 197 (Q): CB 28.990 28.990 28.800 0.189 RESID 197 (Q): H 7.195 7.195 7.676 -0.481 RESID 198 (V): N 114.843 114.843 113.375 1.468 RESID 198 (V): HA 4.177 4.177 4.228 -0.050 RESID 198 (V): C 174.247 174.247 176.374 -2.127 RESID 198 (V): CA 63.886 63.886 63.358 0.528 RESID 198 (V): CB 33.828 33.828 33.372 0.456 RESID 198 (V): H 7.595 7.595 7.579 0.016 RESID 199 (V): N 106.257 106.257 114.700 -8.443 RESID 199 (V): HA 4.682 4.682 4.543 0.139 RESID 199 (V): C 173.590 173.590 175.747 -2.157 RESID 199 (V): CA 60.622 60.622 62.022 -1.400 RESID 199 (V): CB 34.026 34.026 33.567 0.459 RESID 199 (V): H 7.741 7.741 7.835 -0.094 RESID 200 (G): N 111.054 111.054 106.329 4.725 RESID 200 (G): C 170.792 170.792 173.276 -2.484 RESID 200 (G): CA 44.883 44.883 45.447 -0.564 RESID 200 (G): H 8.120 8.120 7.627 0.493 RESID 201 (Q): N 119.321 119.321 120.705 -1.384 RESID 201 (Q): HA 3.742 3.742 3.993 -0.251 RESID 201 (Q): C 174.447 174.447 177.612 -3.165 RESID 201 (Q): CA 60.615 60.615 59.014 1.601 RESID 201 (Q): CB 29.192 29.192 28.538 0.654 RESID 201 (Q): H 8.661 8.661 8.854 -0.193 RESID 202 (A): N 121.961 121.961 123.208 -1.247 RESID 202 (A): HA 4.086 4.086 4.186 -0.100 RESID 202 (A): C 178.658 178.658 179.343 -0.685 RESID 202 (A): CA 55.675 55.675 54.993 0.682 RESID 202 (A): CB 18.003 18.003 17.826 0.177 RESID 202 (A): H 8.447 8.447 8.492 -0.045 RESID 203 (V): N 118.956 118.956 118.595 0.361 RESID 203 (V): HA 3.761 3.761 4.038 -0.277 RESID 203 (V): C 175.289 175.289 178.368 -3.079 RESID 203 (V): CA 65.398 65.398 64.284 1.114 RESID 203 (V): CB 31.051 31.051 30.809 0.242 RESID 203 (V): H 8.540 8.540 7.874 0.666 RESID 204 (A): N 122.844 122.844 122.810 0.034 RESID 204 (A): HA 3.738 3.738 3.935 -0.197 RESID 204 (A): C 176.373 176.373 179.857 -3.484 RESID 204 (A): CA 56.002 56.002 55.587 0.416 RESID 204 (A): CB 20.101 20.101 18.124 1.977 RESID 204 (A): H 8.025 8.025 8.484 -0.459 RESID 205 (Q): N 114.385 114.385 117.035 -2.650 RESID 205 (Q): HA 3.907 3.907 3.947 -0.040 RESID 205 (Q): C 176.477 176.477 178.669 -2.192 RESID 205 (Q): CA 59.128 59.128 59.512 -0.384 RESID 205 (Q): CB 28.032 28.032 28.623 -0.591 RESID 205 (Q): H 7.824 7.824 8.308 -0.484 RESID 206 (Q): N 119.529 119.529 118.745 0.784 RESID 206 (Q): HA 4.093 4.093 4.183 -0.090 RESID 206 (Q): C 176.612 176.612 178.540 -1.928 RESID 206 (Q): CA 59.089 59.089 58.404 0.685 RESID 206 (Q): CB 28.639 28.639 28.031 0.608 RESID 206 (Q): H 7.467 7.467 7.574 -0.107 RESID 207 (I): N 121.512 121.512 121.457 0.055 RESID 207 (I): HA 3.576 3.576 3.564 0.012 RESID 207 (I): C 174.200 174.200 177.635 -3.435 RESID 207 (I): CA 65.601 65.601 65.802 -0.201 RESID 207 (I): CB 38.245 38.245 37.985 0.260 RESID 207 (I): H 8.548 8.548 7.913 0.635 RESID 208 (H): N 117.504 117.504 119.572 -2.068 RESID 208 (H): HA 4.389 4.389 3.587 0.802 RESID 208 (H): C 175.924 175.924 177.269 -1.345 RESID 208 (H): CA 60.063 60.063 59.464 0.599 RESID 208 (H): CB 29.758 29.758 30.534 -0.776 RESID 208 (H): H 8.305 8.305 8.416 -0.111 RESID 209 (A): N 120.769 120.769 121.881 -1.112 RESID 209 (A): HA 3.990 3.990 3.922 0.068 RESID 209 (A): C 176.760 176.760 179.043 -2.283 RESID 209 (A): CA 54.878 54.878 54.633 0.245 RESID 209 (A): CB 18.149 18.149 17.657 0.492 RESID 209 (A): H 8.244 8.244 8.551 -0.307 RESID 210 (F): N 119.492 119.492 119.269 0.223 RESID 210 (F): HA 4.009 4.009 4.033 -0.024 RESID 210 (F): C 174.749 174.749 175.829 -1.080 RESID 210 (F): CA 61.281 61.281 61.666 -0.385 RESID 210 (F): CB 39.234 39.234 39.278 -0.044 RESID 210 (F): H 7.903 7.903 7.419 0.484 RESID 211 (F): N 113.158 113.158 112.355 0.803 RESID 211 (F): HA 4.376 4.376 4.663 -0.287 RESID 211 (F): C 173.560 173.560 176.983 -3.423 RESID 211 (F): CA 60.418 60.418 57.806 2.612 RESID 211 (F): CB 39.638 39.638 38.932 0.706 RESID 211 (F): H 7.491 7.491 6.919 0.572 RESID 212 (T): N 111.345 111.345 116.258 -4.913 RESID 212 (T): HA 4.322 4.322 4.073 0.249 RESID 212 (T): C 171.555 171.555 174.615 -3.060 RESID 212 (T): CA 62.668 62.668 65.331 -2.663 RESID 212 (T): CB 69.933 69.933 68.822 1.111 RESID 212 (T): H 7.543 7.543 7.327 0.216 RESID 213 (Q): N 123.165 123.165 121.442 1.723 RESID 213 (Q): HA 4.547 4.547 4.733 -0.186 RESID 213 (Q): C 170.915 170.915 173.873 -2.958 RESID 213 (Q): CA 53.866 53.866 52.952 0.914 RESID 213 (Q): CB 28.679 28.679 30.432 -1.753 RESID 213 (Q): H 7.684 7.684 7.789 -0.105 RESID 214 (P): HA 4.330 4.330 4.574 -0.244 RESID 214 (P): C 173.308 173.308 176.302 -2.994 RESID 214 (P): CA 63.434 63.434 62.496 0.938 RESID 214 (P): CB 31.934 31.934 32.850 -0.916 N HA C CA CB H RESID 134 (M): 1.672 -0.428 -1.876 0.866 -2.451 0.055 RESID 135 (L): -0.347 -0.436 -1.075 0.897 -0.551 -0.235 RESID 136 (V): -5.430 -0.165 -2.751 1.315 -0.219 -0.367 RESID 137 (P): ----- -0.187 -2.580 -0.020 -0.218 ----- RESID 138 (R): -0.898 -0.091 -2.536 -0.024 0.401 -0.215 RESID 139 (G): 2.228 ----- -1.857 0.356 ----- 0.752 RESID 140 (S): -2.519 ----- -2.387 0.475 -1.606 -0.202 RESID 141 (S): 4.684 -0.294 -2.086 0.471 0.092 -0.104 RESID 142 (K): -2.469 -0.352 -2.170 0.480 -0.865 -0.444 RESID 143 (N): 1.166 -0.166 -1.773 -0.046 0.427 -0.152 RESID 144 (P): ----- -0.099 -1.626 0.403 0.618 ----- RESID 145 (L): -6.117 0.004 -1.451 -1.022 -1.093 0.144 RESID 146 (L): 1.645 -0.228 -1.465 0.789 1.102 -0.104 RESID 147 (G): -2.087 ----- -0.753 0.623 ----- 0.074 RESID 148 (K): -0.342 ----- ----- 0.848 0.444 -0.222 RESID 149 (K): -3.597 -0.181 -1.235 0.746 -0.098 -0.425 RESID 150 (R): -3.382 -0.251 -2.374 1.036 0.639 -0.263 RESID 151 (A): -5.518 -0.192 -1.155 1.232 -0.063 -0.374 RESID 152 (L): -4.328 -0.294 -1.255 0.678 -0.195 -0.261 RESID 153 (L): -4.587 -0.439 -0.729 1.743 -3.676 -0.165 RESID 154 (L): 0.188 -0.048 -2.213 0.013 1.338 -0.379 RESID 155 (S): -5.902 -0.139 -2.787 -0.324 0.556 -0.322 RESID 156 (E): -2.859 -0.197 -3.066 1.165 -0.714 0.002 RESID 157 (P): ----- -0.002 -1.702 -0.123 -0.022 ----- RESID 158 (S): -1.105 -0.111 -1.247 0.577 1.444 0.018 RESID 159 (L): 0.732 -0.291 -2.347 1.963 -1.020 0.417 RESID 160 (L): 1.229 -0.023 -3.161 0.015 0.935 0.206 RESID 161 (R): -0.050 -0.166 -1.529 0.353 0.597 -0.629 RESID 162 (T): 1.181 -0.489 -3.186 1.941 -0.656 0.156 RESID 163 (V): -3.991 -0.092 -2.226 0.605 0.297 -0.447 RESID 164 (Q): 1.552 -0.414 -1.485 1.303 0.240 0.713 RESID 165 (Q): -3.481 -0.283 -2.147 1.122 -0.027 -0.386 RESID 166 (I): 2.261 -0.662 -2.619 2.474 -0.450 0.068 RESID 167 (P): ----- -0.360 -4.200 0.746 -0.354 ----- RESID 168 (G): -2.643 ----- -3.650 -0.184 ----- -0.020 RESID 169 (V): -2.568 0.008 -2.147 -0.544 -1.688 0.076 RESID 170 (G): 1.953 ----- -1.300 0.395 ----- 0.273 RESID 171 (K): -3.712 -0.352 -2.585 1.906 0.037 0.202 RESID 172 (V): -2.235 -0.030 -1.463 0.520 0.150 0.470 RESID 173 (K): -1.852 -0.110 -2.111 0.507 1.464 -0.673 RESID 174 (A): -4.349 -0.361 -4.755 0.785 0.409 -0.121 RESID 175 (P): ----- -0.081 -1.997 0.025 -0.291 ----- RESID 176 (L): -2.251 -0.066 -1.935 -0.388 -0.259 -1.022 RESID 177 (L): -1.118 -0.007 -3.181 -0.323 0.789 -0.363 RESID 178 (L): 1.709 -0.091 -2.464 -0.151 0.023 -0.333 RESID 179 (Q): 1.513 -0.368 -2.214 1.640 -0.290 -0.217 RESID 180 (K): -1.865 -0.303 -3.686 -0.307 -0.676 -0.872 RESID 181 (F): -2.421 -0.024 -5.247 -1.758 1.145 -0.155 RESID 182 (P): ----- 0.387 -2.859 0.621 -0.748 ----- RESID 183 (S): 1.429 0.045 -2.892 -0.231 1.654 -0.044 RESID 184 (I): 1.785 -0.145 -1.608 -1.026 -0.252 0.538 RESID 185 (Q): 1.640 -0.151 -2.713 0.805 -0.370 0.190 RESID 186 (Q): -1.831 -0.106 -1.933 1.502 0.875 -0.019 RESID 187 (L): -0.480 0.517 -4.233 0.064 0.263 0.299 RESID 188 (S): -1.893 -0.904 -4.088 -0.429 -0.147 0.291 RESID 189 (N): -0.464 0.250 -3.022 -0.653 1.655 -0.764 RESID 190 (A): 2.642 -0.205 -2.548 0.285 -1.013 -0.242 RESID 191 (S): 3.196 0.048 -3.717 -0.330 1.195 0.318 RESID 192 (I): -2.305 -0.201 -2.980 -0.218 0.404 0.096 RESID 193 (G): 0.693 ----- -2.531 -0.156 ----- -0.201 RESID 194 (E): -1.019 -0.216 -1.819 1.047 0.991 -0.210 RESID 195 (L): -0.722 -0.090 -1.679 0.012 1.887 -0.317 RESID 196 (E): 1.447 -0.510 -3.263 -0.582 -0.210 0.731 RESID 197 (Q): -1.664 -0.101 -4.054 -0.105 0.189 -0.481 RESID 198 (V): 1.468 -0.050 -2.127 0.528 0.456 0.016 RESID 199 (V): -8.443 0.139 -2.157 -1.400 0.459 -0.094 RESID 200 (G): 4.725 ----- -2.484 -0.564 ----- 0.493 RESID 201 (Q): -1.384 -0.251 -3.165 1.601 0.654 -0.193 RESID 202 (A): -1.247 -0.100 -0.685 0.682 0.177 -0.045 RESID 203 (V): 0.361 -0.277 -3.079 1.114 0.242 0.666 RESID 204 (A): 0.034 -0.197 -3.484 0.416 1.977 -0.459 RESID 205 (Q): -2.650 -0.040 -2.192 -0.384 -0.591 -0.484 RESID 206 (Q): 0.784 -0.090 -1.928 0.685 0.608 -0.107 RESID 207 (I): 0.055 0.012 -3.435 -0.201 0.260 0.635 RESID 208 (H): -2.068 0.802 -1.345 0.599 -0.776 -0.111 RESID 209 (A): -1.112 0.068 -2.283 0.245 0.492 -0.307 RESID 210 (F): 0.223 -0.024 -1.080 -0.385 -0.044 0.484 RESID 211 (F): 0.803 -0.287 -3.423 2.612 0.706 0.572 RESID 212 (T): -4.913 0.249 -3.060 -2.663 1.111 0.216 RESID 213 (Q): 1.723 -0.186 -2.958 0.914 -1.753 -0.105 RESID 214 (P): ----- -0.244 -2.994 0.938 -0.916 ----- DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 74 Average Difference: 0.939 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 86 Average Difference: 0.116 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 2.591 ppm Count: 81 Average Difference: 2.418 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 82 Average Difference: -0.379 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 76 Average Difference: -0.066 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 74 Average Difference: 0.061 +/- 0.381 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.599 -0.050 RESID 133 (H): C 172.275 172.275 173.760 -1.485 RESID 133 (H): CA 56.202 56.202 54.505 1.697 RESID 133 (H): CB 30.294 30.294 32.425 -2.131 RESID 134 (M): N 120.816 120.816 122.321 -1.505 RESID 134 (M): HA 4.357 4.357 4.022 0.335 RESID 134 (M): C 172.968 172.968 175.074 -2.106 RESID 134 (M): CA 55.497 55.497 54.233 1.264 RESID 134 (M): CB 32.805 32.805 30.711 2.094 RESID 134 (M): H 8.098 8.098 8.592 -0.494 RESID 135 (L): N 123.498 123.498 128.025 -4.527 RESID 135 (L): HA 4.321 4.321 4.588 -0.267 RESID 135 (L): C 174.116 174.116 176.752 -2.636 RESID 135 (L): CA 55.163 55.163 54.035 1.128 RESID 135 (L): CB 42.265 42.265 41.853 0.412 RESID 135 (L): H 8.193 8.193 7.752 0.441 RESID 136 (V): N 122.469 122.469 121.910 0.559 RESID 136 (V): HA 4.369 4.369 4.354 0.015 RESID 136 (V): C 171.506 171.506 174.855 -3.349 RESID 136 (V): CA 59.696 59.696 59.183 0.513 RESID 136 (V): CB 32.731 32.731 30.992 1.739 RESID 136 (V): H 8.018 8.018 8.360 -0.342 RESID 137 (P): HA 4.358 4.358 4.434 -0.076 RESID 137 (P): C 174.241 174.241 175.855 -1.614 RESID 137 (P): CA 63.031 63.031 63.261 -0.230 RESID 137 (P): CB 31.916 31.916 32.178 -0.262 RESID 138 (R): N 121.990 121.990 121.314 0.676 RESID 138 (R): HA 4.247 4.247 4.561 -0.314 RESID 138 (R): C 174.361 174.361 176.054 -1.693 RESID 138 (R): CA 56.496 56.496 55.017 1.479 RESID 138 (R): CB 30.731 30.731 30.872 -0.141 RESID 138 (R): H 8.449 8.449 8.306 0.143 RESID 139 (G): N 110.513 110.513 112.428 -1.915 RESID 139 (G): C 171.411 171.411 174.104 -2.693 RESID 139 (G): CA 45.260 45.260 45.053 0.207 RESID 139 (G): H 8.485 8.485 8.825 -0.340 RESID 140 (S): N 115.549 115.549 118.115 -2.566 RESID 140 (S): C 171.654 171.654 173.791 -2.137 RESID 140 (S): CA 58.455 58.455 57.865 0.590 RESID 140 (S): CB 64.052 64.052 63.993 0.059 RESID 140 (S): H 8.156 8.156 8.239 -0.083 RESID 141 (S): N 123.689 123.689 121.015 2.674 RESID 141 (S): HA 4.311 4.311 4.615 -0.304 RESID 141 (S): C 172.089 172.089 174.084 -1.995 RESID 141 (S): CA 58.751 58.751 57.973 0.778 RESID 141 (S): CB 63.675 63.675 63.715 -0.040 RESID 141 (S): H 8.276 8.276 8.561 -0.285 RESID 142 (K): N 122.762 122.762 124.332 -1.570 RESID 142 (K): HA 4.281 4.281 4.534 -0.253 RESID 142 (K): C 173.230 173.230 175.466 -2.236 RESID 142 (K): CA 56.080 56.080 55.977 0.103 RESID 142 (K): CB 32.971 32.971 33.278 -0.307 RESID 142 (K): H 8.255 8.255 8.498 -0.243 RESID 143 (N): N 120.224 120.224 123.430 -3.206 RESID 143 (N): HA 4.901 4.901 4.933 -0.032 RESID 143 (N): C 171.174 171.174 174.090 -2.916 RESID 143 (N): CA 51.156 51.156 51.271 -0.115 RESID 143 (N): CB 38.944 38.944 38.561 0.383 RESID 143 (N): H 8.251 8.251 8.733 -0.482 RESID 144 (P): HA 4.359 4.359 4.497 -0.138 RESID 144 (P): C 174.460 174.460 175.651 -1.191 RESID 144 (P): CA 63.616 63.616 63.004 0.612 RESID 144 (P): CB 31.988 31.988 32.046 -0.058 RESID 145 (L): N 120.059 120.059 121.385 -1.326 RESID 145 (L): HA 4.232 4.232 4.597 -0.365 RESID 145 (L): C 174.882 174.882 175.125 -0.243 RESID 145 (L): CA 55.496 55.496 55.273 0.223 RESID 145 (L): CB 41.789 41.789 43.203 -1.414 RESID 145 (L): H 8.132 8.132 7.486 0.646 RESID 146 (L): N 121.075 121.075 126.968 -5.893 RESID 146 (L): HA 4.275 4.275 4.753 -0.478 RESID 146 (L): C 175.130 175.130 177.077 -1.947 RESID 146 (L): CA 55.386 55.386 54.562 0.824 RESID 146 (L): CB 42.294 42.294 42.017 0.277 RESID 146 (L): H 7.768 7.768 8.379 -0.611 RESID 147 (G): N 109.343 109.343 111.887 -2.544 RESID 147 (G): C 171.604 171.604 172.615 -1.011 RESID 147 (G): CA 45.416 45.416 44.909 0.507 RESID 147 (G): H 8.241 8.241 8.308 -0.067 RESID 148 (K): N 120.898 120.898 120.268 0.630 RESID 148 (K): CA 56.539 56.539 55.600 0.939 RESID 148 (K): CB 32.892 32.892 33.952 -1.060 RESID 148 (K): H 8.080 8.080 8.607 -0.527 RESID 149 (K): N 121.952 121.952 121.788 0.164 RESID 149 (K): HA 4.226 4.226 4.515 -0.289 RESID 149 (K): C 174.134 174.134 174.828 -0.694 RESID 149 (K): CA 56.672 56.672 55.541 1.131 RESID 149 (K): CB 32.888 32.888 35.009 -2.121 RESID 149 (K): H 8.278 8.278 8.468 -0.190 RESID 150 (R): N 122.068 122.068 122.675 -0.607 RESID 150 (R): HA 4.194 4.194 4.501 -0.307 RESID 150 (R): C 173.380 173.380 175.396 -2.016 RESID 150 (R): CA 56.557 56.557 55.984 0.573 RESID 150 (R): CB 30.691 30.691 30.238 0.453 RESID 150 (R): H 8.267 8.267 8.629 -0.362 RESID 151 (A): N 124.570 124.570 129.891 -5.321 RESID 151 (A): HA 4.215 4.215 4.465 -0.250 RESID 151 (A): C 175.013 175.013 176.293 -1.280 RESID 151 (A): CA 52.718 52.718 51.281 1.437 RESID 151 (A): CB 19.103 19.103 19.454 -0.351 RESID 151 (A): H 8.233 8.233 8.630 -0.397 RESID 152 (L): N 121.127 121.127 126.258 -5.131 RESID 152 (L): HA 4.271 4.271 4.585 -0.314 RESID 152 (L): C 174.537 174.537 176.297 -1.760 RESID 152 (L): CA 55.483 55.483 54.463 1.020 RESID 152 (L): CB 42.316 42.316 42.361 -0.044 RESID 152 (L): H 8.074 8.074 8.406 -0.332 RESID 153 (L): N 122.758 122.758 126.481 -3.723 RESID 153 (L): HA 4.259 4.259 4.583 -0.324 RESID 153 (L): C 174.440 174.440 177.389 -2.949 RESID 153 (L): CA 55.333 55.333 53.722 1.611 RESID 153 (L): CB 42.213 42.213 42.284 -0.071 RESID 153 (L): H 8.120 8.120 8.456 -0.336 RESID 154 (L): N 122.436 122.436 121.466 0.970 RESID 154 (L): HA 4.335 4.335 4.468 -0.133 RESID 154 (L): C 174.442 174.442 176.164 -1.722 RESID 154 (L): CA 55.120 55.120 54.110 1.010 RESID 154 (L): CB 42.321 42.321 39.348 2.973 RESID 154 (L): H 8.113 8.113 8.354 -0.241 RESID 155 (S): N 115.934 115.934 120.469 -4.535 RESID 155 (S): HA 4.394 4.394 4.509 -0.115 RESID 155 (S): C 171.305 171.305 174.284 -2.979 RESID 155 (S): CA 58.354 58.354 58.093 0.261 RESID 155 (S): CB 63.907 63.907 63.529 0.378 RESID 155 (S): H 8.085 8.085 8.109 -0.024 RESID 156 (E): N 123.889 123.889 126.568 -2.679 RESID 156 (E): HA 4.524 4.524 4.524 -0.000 RESID 156 (E): C 172.238 172.238 174.743 -2.505 RESID 156 (E): CA 54.405 54.405 54.098 0.307 RESID 156 (E): CB 29.734 29.734 29.309 0.425 RESID 156 (E): H 8.300 8.300 8.447 -0.147 RESID 157 (P): HA 4.367 4.367 4.522 -0.155 RESID 157 (P): C 175.106 175.106 176.200 -1.094 RESID 157 (P): CA 63.568 63.568 62.701 0.867 RESID 157 (P): CB 32.072 32.072 31.843 0.229 RESID 158 (S): N 115.276 115.276 121.933 -6.657 RESID 158 (S): HA 4.341 4.341 4.464 -0.123 RESID 158 (S): C 173.174 173.174 175.203 -2.029 RESID 158 (S): CA 59.035 59.035 58.582 0.453 RESID 158 (S): CB 63.401 63.401 61.987 1.414 RESID 158 (S): H 8.356 8.356 8.574 -0.218 RESID 159 (L): N 126.925 126.925 124.173 2.752 RESID 159 (L): HA 4.164 4.164 4.091 0.073 RESID 159 (L): C 175.170 175.170 178.399 -3.229 RESID 159 (L): CA 57.937 57.937 57.189 0.748 RESID 159 (L): CB 41.640 41.640 41.523 0.117 RESID 159 (L): H 8.412 8.412 8.079 0.333 RESID 160 (L): N 118.775 118.775 115.380 3.395 RESID 160 (L): HA 3.833 3.833 3.997 -0.164 RESID 160 (L): C 175.413 175.413 177.995 -2.582 RESID 160 (L): CA 58.492 58.492 57.362 1.130 RESID 160 (L): CB 41.447 41.447 40.904 0.543 RESID 160 (L): H 7.981 7.981 7.875 0.106 RESID 161 (R): N 117.104 117.104 117.004 0.100 RESID 161 (R): HA 3.909 3.909 4.506 -0.597 RESID 161 (R): C 175.815 175.815 177.223 -1.408 RESID 161 (R): CA 59.036 59.036 58.068 0.968 RESID 161 (R): CB 29.695 29.695 29.893 -0.198 RESID 161 (R): H 7.712 7.712 7.803 -0.091 RESID 162 (T): N 115.756 115.756 116.079 -0.323 RESID 162 (T): HA 3.820 3.820 4.263 -0.443 RESID 162 (T): C 173.611 173.611 176.518 -2.907 RESID 162 (T): CA 66.867 66.867 64.890 1.977 RESID 162 (T): CB 68.815 68.815 69.049 -0.234 RESID 162 (T): H 7.891 7.891 7.220 0.671 RESID 163 (V): N 118.971 118.971 122.872 -3.901 RESID 163 (V): HA 3.538 3.538 3.548 -0.010 RESID 163 (V): C 174.644 174.644 176.950 -2.306 RESID 163 (V): CA 65.928 65.928 65.882 0.046 RESID 163 (V): CB 31.644 31.644 31.426 0.218 RESID 163 (V): H 8.151 8.151 8.677 -0.526 RESID 164 (Q): N 116.280 116.280 115.167 1.113 RESID 164 (Q): HA 3.791 3.791 4.171 -0.380 RESID 164 (Q): C 174.600 174.600 176.257 -1.657 RESID 164 (Q): CA 58.194 58.194 57.256 0.938 RESID 164 (Q): CB 28.641 28.641 28.841 -0.200 RESID 164 (Q): H 8.198 8.198 7.555 0.643 RESID 165 (Q): N 114.153 114.153 117.139 -2.986 RESID 165 (Q): HA 4.075 4.075 4.390 -0.315 RESID 165 (Q): C 173.327 173.327 175.461 -2.134 RESID 165 (Q): CA 55.807 55.807 54.350 1.457 RESID 165 (Q): CB 29.171 29.171 29.088 0.083 RESID 165 (Q): H 7.181 7.181 7.894 -0.713 RESID 166 (I): N 125.188 125.188 124.025 1.163 RESID 166 (I): HA 3.475 3.475 3.949 -0.474 RESID 166 (I): C 171.731 171.731 174.832 -3.101 RESID 166 (I): CA 60.504 60.504 58.958 1.546 RESID 166 (I): CB 37.676 37.676 37.399 0.277 RESID 166 (I): H 7.295 7.295 7.155 0.140 RESID 167 (P): HA 4.065 4.065 4.398 -0.333 RESID 167 (P): C 172.846 172.846 177.252 -4.406 RESID 167 (P): CA 64.504 64.504 63.768 0.736 RESID 167 (P): CB 31.753 31.753 31.986 -0.233 RESID 168 (G): N 108.505 108.505 111.676 -3.171 RESID 168 (G): C 171.852 171.852 175.676 -3.824 RESID 168 (G): CA 45.089 45.089 45.167 -0.078 RESID 168 (G): H 8.167 8.167 8.193 -0.026 RESID 169 (V): N 120.690 120.690 122.596 -1.906 RESID 169 (V): HA 3.813 3.813 3.850 -0.037 RESID 169 (V): C 173.601 173.601 176.137 -2.536 RESID 169 (V): CA 64.821 64.821 65.323 -0.502 RESID 169 (V): CB 30.891 30.891 32.274 -1.383 RESID 169 (V): H 7.752 7.752 7.592 0.160 RESID 170 (G): N 106.148 106.148 102.829 3.319 RESID 170 (G): C 171.139 171.139 173.314 -2.175 RESID 170 (G): CA 45.086 45.086 44.556 0.530 RESID 170 (G): H 7.621 7.621 7.780 -0.159 RESID 171 (K): N 116.745 116.745 122.284 -5.539 RESID 171 (K): HA 3.919 3.919 4.181 -0.262 RESID 171 (K): C 175.899 175.899 176.849 -0.950 RESID 171 (K): CA 59.123 59.123 57.584 1.539 RESID 171 (K): CB 33.035 33.035 32.760 0.275 RESID 171 (K): H 8.447 8.447 8.374 0.073 RESID 172 (V): N 118.206 118.206 121.016 -2.810 RESID 172 (V): HA 3.846 3.846 3.902 -0.056 RESID 172 (V): C 175.282 175.282 176.517 -1.235 RESID 172 (V): CA 65.146 65.146 64.436 0.710 RESID 172 (V): CB 31.895 31.895 31.997 -0.102 RESID 172 (V): H 8.332 8.332 7.676 0.656 RESID 173 (K): N 115.136 115.136 117.080 -1.944 RESID 173 (K): HA 4.263 4.263 4.369 -0.106 RESID 173 (K): C 174.708 174.708 177.510 -2.802 RESID 173 (K): CA 57.231 57.231 57.345 -0.114 RESID 173 (K): CB 33.157 33.157 31.945 1.212 RESID 173 (K): H 7.577 7.577 8.017 -0.440 RESID 174 (A): N 120.521 120.521 124.890 -4.369 RESID 174 (A): HA 3.891 3.891 4.126 -0.235 RESID 174 (A): C 172.263 172.263 177.294 -5.031 RESID 174 (A): CA 57.246 57.246 56.786 0.459 RESID 174 (A): CB 16.818 16.818 16.337 0.481 RESID 174 (A): H 7.343 7.343 7.923 -0.580 RESID 175 (P): HA 4.139 4.139 4.298 -0.159 RESID 175 (P): C 176.337 176.337 177.378 -1.041 RESID 175 (P): CA 65.832 65.832 65.129 0.703 RESID 175 (P): CB 31.012 31.012 31.268 -0.256 RESID 176 (L): N 116.309 116.309 118.026 -1.717 RESID 176 (L): HA 4.033 4.033 4.281 -0.248 RESID 176 (L): C 177.160 177.160 178.927 -1.767 RESID 176 (L): CA 57.268 57.268 56.975 0.293 RESID 176 (L): CB 41.489 41.489 42.244 -0.755 RESID 176 (L): H 6.713 6.713 7.410 -0.697 RESID 177 (L): N 118.755 118.755 120.650 -1.895 RESID 177 (L): HA 4.062 4.062 4.189 -0.127 RESID 177 (L): C 175.631 175.631 178.735 -3.104 RESID 177 (L): CA 57.865 57.865 58.001 -0.136 RESID 177 (L): CB 42.542 42.542 41.666 0.876 RESID 177 (L): H 7.660 7.660 8.372 -0.712 RESID 178 (L): N 117.692 117.692 118.000 -0.308 RESID 178 (L): HA 4.134 4.134 4.412 -0.278 RESID 178 (L): C 175.473 175.473 177.159 -1.686 RESID 178 (L): CA 56.561 56.561 56.231 0.330 RESID 178 (L): CB 41.530 41.530 41.965 -0.435 RESID 178 (L): H 7.764 7.764 8.355 -0.591 RESID 179 (Q): N 116.247 116.247 116.219 0.028 RESID 179 (Q): HA 3.927 3.927 4.235 -0.308 RESID 179 (Q): C 174.539 174.539 176.726 -2.187 RESID 179 (Q): CA 58.155 58.155 57.191 0.965 RESID 179 (Q): CB 28.664 28.664 29.115 -0.451 RESID 179 (Q): H 7.400 7.400 7.499 -0.099 RESID 180 (K): N 116.455 116.455 118.094 -1.639 RESID 180 (K): HA 3.929 3.929 4.302 -0.373 RESID 180 (K): C 172.875 172.875 176.235 -3.360 RESID 180 (K): CA 56.402 56.402 56.492 -0.090 RESID 180 (K): CB 33.473 33.473 34.994 -1.521 RESID 180 (K): H 6.811 6.811 7.690 -0.879 RESID 181 (F): N 117.211 117.211 120.216 -3.005 RESID 181 (F): HA 4.876 4.876 4.937 -0.061 RESID 181 (F): C 169.426 169.426 174.427 -5.001 RESID 181 (F): CA 53.706 53.706 55.519 -1.813 RESID 181 (F): CB 39.639 39.639 38.982 0.657 RESID 181 (F): H 8.188 8.188 8.368 -0.180 RESID 182 (P): HA 4.725 4.725 4.376 0.349 RESID 182 (P): C 173.784 173.784 176.263 -2.479 RESID 182 (P): CA 64.786 64.786 64.296 0.490 RESID 182 (P): CB 31.535 31.535 32.120 -0.585 RESID 183 (S): N 111.938 111.938 110.816 1.122 RESID 183 (S): HA 4.713 4.713 4.542 0.171 RESID 183 (S): C 171.493 171.493 174.766 -3.273 RESID 183 (S): CA 56.596 56.596 56.004 0.592 RESID 183 (S): CB 66.911 66.911 65.548 1.363 RESID 183 (S): H 7.600 7.600 7.616 -0.016 RESID 184 (I): N 122.582 122.582 118.508 4.074 RESID 184 (I): HA 3.721 3.721 3.783 -0.062 RESID 184 (I): C 175.198 175.198 176.931 -1.733 RESID 184 (I): CA 63.370 63.370 63.465 -0.095 RESID 184 (I): CB 37.080 37.080 36.953 0.127 RESID 184 (I): H 9.208 9.208 8.774 0.434 RESID 185 (Q): N 121.937 121.937 120.475 1.462 RESID 185 (Q): HA 3.828 3.828 3.888 -0.060 RESID 185 (Q): C 175.550 175.550 178.298 -2.748 RESID 185 (Q): CA 59.681 59.681 59.520 0.161 RESID 185 (Q): CB 27.655 27.655 28.167 -0.512 RESID 185 (Q): H 8.658 8.658 8.266 0.392 RESID 186 (Q): N 116.878 116.878 119.263 -2.385 RESID 186 (Q): HA 4.022 4.022 4.075 -0.053 RESID 186 (Q): C 176.013 176.013 178.254 -2.241 RESID 186 (Q): CA 58.967 58.967 57.886 1.081 RESID 186 (Q): CB 29.740 29.740 28.791 0.949 RESID 186 (Q): H 7.695 7.695 7.622 0.073 RESID 187 (L): N 120.828 120.828 121.201 -0.373 RESID 187 (L): HA 3.496 3.496 3.026 0.470 RESID 187 (L): C 174.815 174.815 179.051 -4.236 RESID 187 (L): CA 57.975 57.975 57.921 0.054 RESID 187 (L): CB 41.924 41.924 41.587 0.338 RESID 187 (L): H 8.034 8.034 8.132 -0.098 RESID 188 (S): N 111.340 111.340 113.502 -2.162 RESID 188 (S): HA 3.205 3.205 4.098 -0.893 RESID 188 (S): C 171.627 171.627 176.207 -4.580 RESID 188 (S): CA 60.624 60.624 61.133 -0.509 RESID 188 (S): CB 62.962 62.962 62.907 0.055 RESID 188 (S): H 8.082 8.082 7.851 0.231 RESID 189 (N): N 116.522 116.522 117.405 -0.883 RESID 189 (N): HA 4.702 4.702 4.661 0.041 RESID 189 (N): C 171.873 171.873 174.899 -3.026 RESID 189 (N): CA 52.786 52.786 53.751 -0.965 RESID 189 (N): CB 40.082 40.082 38.962 1.120 RESID 189 (N): H 6.988 6.988 7.299 -0.311 RESID 190 (A): N 124.523 124.523 122.920 1.603 RESID 190 (A): HA 4.172 4.172 4.404 -0.232 RESID 190 (A): C 174.825 174.825 177.155 -2.330 RESID 190 (A): CA 52.558 52.558 52.296 0.262 RESID 190 (A): CB 19.092 19.092 20.320 -1.228 RESID 190 (A): H 6.904 6.904 7.256 -0.352 RESID 191 (S): N 118.882 118.882 115.744 3.138 RESID 191 (S): HA 4.417 4.417 4.319 0.098 RESID 191 (S): C 172.472 172.472 176.106 -3.634 RESID 191 (S): CA 57.063 57.063 58.721 -1.658 RESID 191 (S): CB 65.194 65.194 63.989 1.205 RESID 191 (S): H 8.837 8.837 8.684 0.153 RESID 192 (I): N 121.469 121.469 124.558 -3.089 RESID 192 (I): HA 3.554 3.554 3.785 -0.231 RESID 192 (I): C 175.254 175.254 178.272 -3.018 RESID 192 (I): CA 64.530 64.530 64.496 0.034 RESID 192 (I): CB 36.929 36.929 36.654 0.275 RESID 192 (I): H 8.719 8.719 8.636 0.083 RESID 193 (G): N 106.731 106.731 107.585 -0.854 RESID 193 (G): C 174.145 174.145 176.707 -2.562 RESID 193 (G): CA 46.862 46.862 47.242 -0.381 RESID 193 (G): H 8.480 8.480 8.698 -0.218 RESID 194 (E): N 121.047 121.047 122.267 -1.220 RESID 194 (E): HA 4.132 4.132 4.222 -0.090 RESID 194 (E): C 177.310 177.310 179.393 -2.083 RESID 194 (E): CA 59.150 59.150 58.933 0.217 RESID 194 (E): CB 30.467 30.467 29.464 1.003 RESID 194 (E): H 7.699 7.699 7.814 -0.115 RESID 195 (L): N 119.422 119.422 119.916 -0.494 RESID 195 (L): HA 4.002 4.002 4.170 -0.168 RESID 195 (L): C 177.328 177.328 179.049 -1.721 RESID 195 (L): CA 57.922 57.922 57.852 0.070 RESID 195 (L): CB 43.573 43.573 41.719 1.854 RESID 195 (L): H 8.097 8.097 8.132 -0.035 RESID 196 (E): N 121.048 121.048 120.006 1.042 RESID 196 (E): HA 3.690 3.690 4.189 -0.499 RESID 196 (E): C 175.754 175.754 179.495 -3.741 RESID 196 (E): CA 58.911 58.911 59.618 -0.708 RESID 196 (E): CB 29.121 29.121 29.324 -0.203 RESID 196 (E): H 9.227 9.227 8.396 0.831 RESID 197 (Q): N 116.225 116.225 118.029 -1.804 RESID 197 (Q): HA 4.045 4.045 4.137 -0.092 RESID 197 (Q): C 173.330 173.330 177.842 -4.512 RESID 197 (Q): CA 58.040 58.040 58.400 -0.360 RESID 197 (Q): CB 28.990 28.990 28.798 0.192 RESID 197 (Q): H 7.195 7.195 8.018 -0.823 RESID 198 (V): N 114.843 114.843 112.702 2.141 RESID 198 (V): HA 4.177 4.177 4.312 -0.135 RESID 198 (V): C 174.247 174.247 176.904 -2.657 RESID 198 (V): CA 63.886 63.886 63.176 0.710 RESID 198 (V): CB 33.828 33.828 33.505 0.323 RESID 198 (V): H 7.595 7.595 7.555 0.040 RESID 199 (V): N 106.257 106.257 114.243 -7.986 RESID 199 (V): HA 4.682 4.682 4.516 0.166 RESID 199 (V): C 173.590 173.590 175.986 -2.396 RESID 199 (V): CA 60.622 60.622 62.442 -1.820 RESID 199 (V): CB 34.026 34.026 33.396 0.630 RESID 199 (V): H 7.741 7.741 8.080 -0.339 RESID 200 (G): N 111.054 111.054 105.959 5.095 RESID 200 (G): C 170.792 170.792 173.150 -2.358 RESID 200 (G): CA 44.883 44.883 45.622 -0.739 RESID 200 (G): H 8.120 8.120 7.372 0.748 RESID 201 (Q): N 119.321 119.321 121.201 -1.880 RESID 201 (Q): HA 3.742 3.742 3.933 -0.191 RESID 201 (Q): C 174.447 174.447 177.776 -3.329 RESID 201 (Q): CA 60.615 60.615 59.409 1.206 RESID 201 (Q): CB 29.192 29.192 28.741 0.450 RESID 201 (Q): H 8.661 8.661 8.843 -0.182 RESID 202 (A): N 121.961 121.961 121.488 0.473 RESID 202 (A): HA 4.086 4.086 4.317 -0.231 RESID 202 (A): C 178.658 178.658 179.250 -0.592 RESID 202 (A): CA 55.675 55.675 55.021 0.654 RESID 202 (A): CB 18.003 18.003 17.603 0.400 RESID 202 (A): H 8.447 8.447 8.524 -0.077 RESID 203 (V): N 118.956 118.956 118.978 -0.022 RESID 203 (V): HA 3.761 3.761 4.049 -0.288 RESID 203 (V): C 175.289 175.289 178.429 -3.140 RESID 203 (V): CA 65.398 65.398 64.542 0.856 RESID 203 (V): CB 31.051 31.051 30.758 0.293 RESID 203 (V): H 8.540 8.540 7.862 0.678 RESID 204 (A): N 122.844 122.844 122.594 0.250 RESID 204 (A): HA 3.738 3.738 3.906 -0.168 RESID 204 (A): C 176.373 176.373 179.742 -3.369 RESID 204 (A): CA 56.002 56.002 55.526 0.475 RESID 204 (A): CB 20.101 20.101 18.095 2.006 RESID 204 (A): H 8.025 8.025 8.345 -0.320 RESID 205 (Q): N 114.385 114.385 118.155 -3.770 RESID 205 (Q): HA 3.907 3.907 3.869 0.038 RESID 205 (Q): C 176.477 176.477 178.700 -2.223 RESID 205 (Q): CA 59.128 59.128 59.477 -0.349 RESID 205 (Q): CB 28.032 28.032 28.636 -0.604 RESID 205 (Q): H 7.824 7.824 8.135 -0.311 RESID 206 (Q): N 119.529 119.529 118.878 0.651 RESID 206 (Q): HA 4.093 4.093 4.120 -0.027 RESID 206 (Q): C 176.612 176.612 178.752 -2.140 RESID 206 (Q): CA 59.089 59.089 58.642 0.447 RESID 206 (Q): CB 28.639 28.639 28.363 0.276 RESID 206 (Q): H 7.467 7.467 7.876 -0.409 RESID 207 (I): N 121.512 121.512 121.648 -0.136 RESID 207 (I): HA 3.576 3.576 3.701 -0.125 RESID 207 (I): C 174.200 174.200 177.732 -3.532 RESID 207 (I): CA 65.601 65.601 65.721 -0.120 RESID 207 (I): CB 38.245 38.245 38.227 0.018 RESID 207 (I): H 8.548 8.548 8.060 0.488 RESID 208 (H): N 117.504 117.504 119.755 -2.251 RESID 208 (H): HA 4.389 4.389 4.181 0.208 RESID 208 (H): C 175.924 175.924 176.838 -0.914 RESID 208 (H): CA 60.063 60.063 59.227 0.836 RESID 208 (H): CB 29.758 29.758 30.626 -0.868 RESID 208 (H): H 8.305 8.305 8.571 -0.266 RESID 209 (A): N 120.769 120.769 120.489 0.280 RESID 209 (A): HA 3.990 3.990 4.024 -0.034 RESID 209 (A): C 176.760 176.760 178.618 -1.858 RESID 209 (A): CA 54.878 54.878 53.663 1.214 RESID 209 (A): CB 18.149 18.149 17.689 0.460 RESID 209 (A): H 8.244 8.244 8.594 -0.350 RESID 210 (F): N 119.492 119.492 120.130 -0.638 RESID 210 (F): HA 4.009 4.009 4.039 -0.030 RESID 210 (F): C 174.749 174.749 175.431 -0.682 RESID 210 (F): CA 61.281 61.281 61.798 -0.517 RESID 210 (F): CB 39.234 39.234 39.466 -0.232 RESID 210 (F): H 7.903 7.903 7.340 0.563 RESID 211 (F): N 113.158 113.158 112.299 0.859 RESID 211 (F): HA 4.376 4.376 4.567 -0.191 RESID 211 (F): C 173.560 173.560 176.353 -2.793 RESID 211 (F): CA 60.418 60.418 58.484 1.934 RESID 211 (F): CB 39.638 39.638 38.970 0.668 RESID 211 (F): H 7.491 7.491 7.233 0.258 RESID 212 (T): N 111.345 111.345 114.343 -2.998 RESID 212 (T): HA 4.322 4.322 4.139 0.183 RESID 212 (T): C 171.555 171.555 174.981 -3.426 RESID 212 (T): CA 62.668 62.668 64.535 -1.867 RESID 212 (T): CB 69.933 69.933 69.188 0.745 RESID 212 (T): H 7.543 7.543 6.981 0.562 RESID 213 (Q): N 123.165 123.165 121.234 1.931 RESID 213 (Q): HA 4.547 4.547 4.728 -0.181 RESID 213 (Q): C 170.915 170.915 173.412 -2.497 RESID 213 (Q): CA 53.866 53.866 52.582 1.284 RESID 213 (Q): CB 28.679 28.679 30.214 -1.535 RESID 213 (Q): H 7.684 7.684 7.654 0.030 RESID 214 (P): HA 4.330 4.330 4.176 0.154 RESID 214 (P): C 173.308 173.308 175.858 -2.550 RESID 214 (P): CA 63.434 63.434 63.778 -0.344 RESID 214 (P): CB 31.934 31.934 32.039 -0.105 N HA C CA CB H RESID 134 (M): -1.505 0.335 -2.106 1.264 2.094 -0.494 RESID 135 (L): -4.527 -0.267 -2.636 1.128 0.412 0.441 RESID 136 (V): 0.559 0.015 -3.349 0.513 1.739 -0.342 RESID 137 (P): ----- -0.076 -1.614 -0.230 -0.262 ----- RESID 138 (R): 0.676 -0.314 -1.693 1.479 -0.141 0.143 RESID 139 (G): -1.915 ----- -2.693 0.207 ----- -0.340 RESID 140 (S): -2.566 ----- -2.137 0.590 0.059 -0.083 RESID 141 (S): 2.674 -0.304 -1.995 0.778 -0.040 -0.285 RESID 142 (K): -1.570 -0.253 -2.236 0.103 -0.307 -0.243 RESID 143 (N): -3.206 -0.032 -2.916 -0.115 0.383 -0.482 RESID 144 (P): ----- -0.138 -1.191 0.612 -0.058 ----- RESID 145 (L): -1.326 -0.365 -0.243 0.223 -1.414 0.646 RESID 146 (L): -5.893 -0.478 -1.947 0.824 0.277 -0.611 RESID 147 (G): -2.544 ----- -1.011 0.507 ----- -0.067 RESID 148 (K): 0.630 ----- ----- 0.939 -1.060 -0.527 RESID 149 (K): 0.164 -0.289 -0.694 1.131 -2.121 -0.190 RESID 150 (R): -0.607 -0.307 -2.016 0.573 0.453 -0.362 RESID 151 (A): -5.321 -0.250 -1.280 1.437 -0.351 -0.397 RESID 152 (L): -5.131 -0.314 -1.760 1.020 -0.044 -0.332 RESID 153 (L): -3.723 -0.324 -2.949 1.611 -0.071 -0.336 RESID 154 (L): 0.970 -0.133 -1.722 1.010 2.973 -0.241 RESID 155 (S): -4.535 -0.115 -2.979 0.261 0.378 -0.024 RESID 156 (E): -2.679 -0.000 -2.505 0.307 0.425 -0.147 RESID 157 (P): ----- -0.155 -1.094 0.867 0.229 ----- RESID 158 (S): -6.657 -0.123 -2.029 0.453 1.414 -0.218 RESID 159 (L): 2.752 0.073 -3.229 0.748 0.117 0.333 RESID 160 (L): 3.395 -0.164 -2.582 1.130 0.543 0.106 RESID 161 (R): 0.100 -0.597 -1.408 0.968 -0.198 -0.091 RESID 162 (T): -0.323 -0.443 -2.907 1.977 -0.234 0.671 RESID 163 (V): -3.901 -0.010 -2.306 0.046 0.218 -0.526 RESID 164 (Q): 1.113 -0.380 -1.657 0.938 -0.200 0.643 RESID 165 (Q): -2.986 -0.315 -2.134 1.457 0.083 -0.713 RESID 166 (I): 1.163 -0.474 -3.101 1.546 0.277 0.140 RESID 167 (P): ----- -0.333 -4.406 0.736 -0.233 ----- RESID 168 (G): -3.171 ----- -3.824 -0.078 ----- -0.026 RESID 169 (V): -1.906 -0.037 -2.536 -0.502 -1.383 0.160 RESID 170 (G): 3.319 ----- -2.175 0.530 ----- -0.159 RESID 171 (K): -5.539 -0.262 -0.950 1.539 0.275 0.073 RESID 172 (V): -2.810 -0.056 -1.235 0.710 -0.102 0.656 RESID 173 (K): -1.944 -0.106 -2.802 -0.114 1.212 -0.440 RESID 174 (A): -4.369 -0.235 -5.031 0.459 0.481 -0.580 RESID 175 (P): ----- -0.159 -1.041 0.703 -0.256 ----- RESID 176 (L): -1.717 -0.248 -1.767 0.293 -0.755 -0.697 RESID 177 (L): -1.895 -0.127 -3.104 -0.136 0.876 -0.712 RESID 178 (L): -0.308 -0.278 -1.686 0.330 -0.435 -0.591 RESID 179 (Q): 0.028 -0.308 -2.187 0.965 -0.451 -0.099 RESID 180 (K): -1.639 -0.373 -3.360 -0.090 -1.521 -0.879 RESID 181 (F): -3.005 -0.061 -5.001 -1.813 0.657 -0.180 RESID 182 (P): ----- 0.349 -2.479 0.490 -0.585 ----- RESID 183 (S): 1.122 0.171 -3.273 0.592 1.363 -0.016 RESID 184 (I): 4.074 -0.062 -1.733 -0.095 0.127 0.434 RESID 185 (Q): 1.462 -0.060 -2.748 0.161 -0.512 0.392 RESID 186 (Q): -2.385 -0.053 -2.241 1.081 0.949 0.073 RESID 187 (L): -0.373 0.470 -4.236 0.054 0.338 -0.098 RESID 188 (S): -2.162 -0.893 -4.580 -0.509 0.055 0.231 RESID 189 (N): -0.883 0.041 -3.026 -0.965 1.120 -0.311 RESID 190 (A): 1.603 -0.232 -2.330 0.262 -1.228 -0.352 RESID 191 (S): 3.138 0.098 -3.634 -1.658 1.205 0.153 RESID 192 (I): -3.089 -0.231 -3.018 0.034 0.275 0.083 RESID 193 (G): -0.854 ----- -2.562 -0.381 ----- -0.218 RESID 194 (E): -1.220 -0.090 -2.083 0.217 1.003 -0.115 RESID 195 (L): -0.494 -0.168 -1.721 0.070 1.854 -0.035 RESID 196 (E): 1.042 -0.499 -3.741 -0.708 -0.203 0.831 RESID 197 (Q): -1.804 -0.092 -4.512 -0.360 0.192 -0.823 RESID 198 (V): 2.141 -0.135 -2.657 0.710 0.323 0.040 RESID 199 (V): -7.986 0.166 -2.396 -1.820 0.630 -0.339 RESID 200 (G): 5.095 ----- -2.358 -0.739 ----- 0.748 RESID 201 (Q): -1.880 -0.191 -3.329 1.206 0.450 -0.182 RESID 202 (A): 0.473 -0.231 -0.592 0.654 0.400 -0.077 RESID 203 (V): -0.022 -0.288 -3.140 0.856 0.293 0.678 RESID 204 (A): 0.250 -0.168 -3.369 0.475 2.006 -0.320 RESID 205 (Q): -3.770 0.038 -2.223 -0.349 -0.604 -0.311 RESID 206 (Q): 0.651 -0.027 -2.140 0.447 0.276 -0.409 RESID 207 (I): -0.136 -0.125 -3.532 -0.120 0.018 0.488 RESID 208 (H): -2.251 0.208 -0.914 0.836 -0.868 -0.266 RESID 209 (A): 0.280 -0.034 -1.858 1.214 0.460 -0.350 RESID 210 (F): -0.638 -0.030 -0.682 -0.517 -0.232 0.563 RESID 211 (F): 0.859 -0.191 -2.793 1.934 0.668 0.258 RESID 212 (T): -2.998 0.183 -3.426 -1.867 0.745 0.562 RESID 213 (Q): 1.931 -0.181 -2.497 1.284 -1.535 0.030 RESID 214 (P): ----- 0.154 -2.550 -0.344 -0.105 ----- DATA CS_STAT_INFO N RMS: 2.803 ppm Count: 74 Average Difference: 1.088 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 86 Average Difference: 0.111 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 2.634 ppm Count: 81 Average Difference: 2.433 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 82 Average Difference: -0.411 +/- 0.816 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 76 Average Difference: -0.141 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 74 Average Difference: 0.082 +/- 0.406 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 133 (H): HA 4.549 4.549 4.708 -0.159 RESID 133 (H): C 172.275 172.275 174.372 -2.097 RESID 133 (H): CA 56.202 56.202 56.092 0.111 RESID 133 (H): CB 30.294 30.294 31.122 -0.828 RESID 134 (M): N 120.816 120.816 117.235 3.581 RESID 134 (M): HA 4.357 4.357 4.680 -0.323 RESID 134 (M): C 172.968 172.968 174.118 -1.150 RESID 134 (M): CA 55.497 55.497 54.312 1.185 RESID 134 (M): CB 32.805 32.805 35.883 -3.078 RESID 134 (M): H 8.098 8.098 7.101 0.997 RESID 135 (L): N 123.498 123.498 121.962 1.536 RESID 135 (L): HA 4.321 4.321 4.644 -0.323 RESID 135 (L): C 174.116 174.116 175.164 -1.048 RESID 135 (L): CA 55.163 55.163 54.343 0.820 RESID 135 (L): CB 42.265 42.265 43.366 -1.101 RESID 135 (L): H 8.193 8.193 8.280 -0.087 RESID 136 (V): N 122.469 122.469 128.450 -5.981 RESID 136 (V): HA 4.369 4.369 4.490 -0.121 RESID 136 (V): C 171.506 171.506 174.280 -2.774 RESID 136 (V): CA 59.696 59.696 58.858 0.838 RESID 136 (V): CB 32.731 32.731 32.643 0.088 RESID 136 (V): H 8.018 8.018 8.317 -0.299 RESID 137 (P): HA 4.358 4.358 4.729 -0.371 RESID 137 (P): C 174.241 174.241 176.581 -2.340 RESID 137 (P): CA 63.031 63.031 62.429 0.602 RESID 137 (P): CB 31.916 31.916 32.527 -0.611 RESID 138 (R): N 121.990 121.990 123.311 -1.321 RESID 138 (R): HA 4.247 4.247 4.675 -0.428 RESID 138 (R): C 174.361 174.361 176.256 -1.895 RESID 138 (R): CA 56.496 56.496 55.202 1.294 RESID 138 (R): CB 30.731 30.731 29.351 1.381 RESID 138 (R): H 8.449 8.449 8.674 -0.225 RESID 139 (G): N 110.513 110.513 110.530 -0.017 RESID 139 (G): C 171.411 171.411 174.084 -2.673 RESID 139 (G): CA 45.260 45.260 44.266 0.994 RESID 139 (G): H 8.485 8.485 8.187 0.298 RESID 140 (S): N 115.549 115.549 117.105 -1.556 RESID 140 (S): C 171.654 171.654 174.024 -2.370 RESID 140 (S): CA 58.455 58.455 58.394 0.061 RESID 140 (S): CB 64.052 64.052 63.580 0.472 RESID 140 (S): H 8.156 8.156 8.248 -0.092 RESID 141 (S): N 123.689 123.689 123.083 0.606 RESID 141 (S): HA 4.311 4.311 4.433 -0.122 RESID 141 (S): C 172.089 172.089 175.355 -3.266 RESID 141 (S): CA 58.751 58.751 58.867 -0.116 RESID 141 (S): CB 63.675 63.675 63.264 0.411 RESID 141 (S): H 8.276 8.276 8.676 -0.400 RESID 142 (K): N 122.762 122.762 123.773 -1.011 RESID 142 (K): HA 4.281 4.281 3.877 0.404 RESID 142 (K): C 173.230 173.230 176.085 -2.855 RESID 142 (K): CA 56.080 56.080 58.663 -2.583 RESID 142 (K): CB 32.971 32.971 31.029 1.942 RESID 142 (K): H 8.255 8.255 9.024 -0.769 RESID 143 (N): N 120.224 120.224 121.058 -0.834 RESID 143 (N): HA 4.901 4.901 4.884 0.017 RESID 143 (N): C 171.174 171.174 173.765 -2.591 RESID 143 (N): CA 51.156 51.156 51.788 -0.633 RESID 143 (N): CB 38.944 38.944 39.169 -0.225 RESID 143 (N): H 8.251 8.251 7.987 0.264 RESID 144 (P): HA 4.359 4.359 4.392 -0.033 RESID 144 (P): C 174.460 174.460 176.193 -1.733 RESID 144 (P): CA 63.616 63.616 63.096 0.520 RESID 144 (P): CB 31.988 31.988 32.202 -0.214 RESID 145 (L): N 120.059 120.059 119.287 0.772 RESID 145 (L): HA 4.232 4.232 4.073 0.159 RESID 145 (L): C 174.882 174.882 175.618 -0.736 RESID 145 (L): CA 55.496 55.496 54.895 0.601 RESID 145 (L): CB 41.789 41.789 41.748 0.041 RESID 145 (L): H 8.132 8.132 7.666 0.466 RESID 146 (L): N 121.075 121.075 126.462 -5.387 RESID 146 (L): HA 4.275 4.275 4.363 -0.088 RESID 146 (L): C 175.130 175.130 177.020 -1.890 RESID 146 (L): CA 55.386 55.386 55.252 0.134 RESID 146 (L): CB 42.294 42.294 41.158 1.136 RESID 146 (L): H 7.768 7.768 8.381 -0.613 RESID 147 (G): N 109.343 109.343 112.143 -2.800 RESID 147 (G): C 171.604 171.604 172.585 -0.981 RESID 147 (G): CA 45.416 45.416 44.922 0.493 RESID 147 (G): H 8.241 8.241 8.371 -0.130 RESID 148 (K): N 120.898 120.898 120.601 0.297 RESID 148 (K): CA 56.539 56.539 56.069 0.470 RESID 148 (K): CB 32.892 32.892 32.893 -0.001 RESID 148 (K): H 8.080 8.080 8.303 -0.223 RESID 149 (K): N 121.952 121.952 120.860 1.092 RESID 149 (K): HA 4.226 4.226 4.483 -0.257 RESID 149 (K): C 174.134 174.134 175.097 -0.963 RESID 149 (K): CA 56.672 56.672 55.283 1.389 RESID 149 (K): CB 32.888 32.888 34.328 -1.440 RESID 149 (K): H 8.278 8.278 8.467 -0.189 RESID 150 (R): N 122.068 122.068 120.822 1.246 RESID 150 (R): HA 4.194 4.194 4.782 -0.588 RESID 150 (R): C 173.380 173.380 174.921 -1.541 RESID 150 (R): CA 56.557 56.557 55.968 0.589 RESID 150 (R): CB 30.691 30.691 30.151 0.540 RESID 150 (R): H 8.267 8.267 8.688 -0.421 RESID 151 (A): N 124.570 124.570 127.500 -2.930 RESID 151 (A): HA 4.215 4.215 4.566 -0.351 RESID 151 (A): C 175.013 175.013 175.754 -0.741 RESID 151 (A): CA 52.718 52.718 51.613 1.105 RESID 151 (A): CB 19.103 19.103 20.631 -1.528 RESID 151 (A): H 8.233 8.233 8.576 -0.343 RESID 152 (L): N 121.127 121.127 122.519 -1.392 RESID 152 (L): HA 4.271 4.271 4.826 -0.555 RESID 152 (L): C 174.537 174.537 175.751 -1.214 RESID 152 (L): CA 55.483 55.483 54.627 0.856 RESID 152 (L): CB 42.316 42.316 42.816 -0.500 RESID 152 (L): H 8.074 8.074 8.408 -0.334 RESID 153 (L): N 122.758 122.758 126.341 -3.583 RESID 153 (L): HA 4.259 4.259 4.630 -0.371 RESID 153 (L): C 174.440 174.440 176.704 -2.264 RESID 153 (L): CA 55.333 55.333 53.824 1.509 RESID 153 (L): CB 42.213 42.213 43.053 -0.840 RESID 153 (L): H 8.120 8.120 8.546 -0.426 RESID 154 (L): N 122.436 122.436 124.600 -2.164 RESID 154 (L): HA 4.335 4.335 4.431 -0.096 RESID 154 (L): C 174.442 174.442 175.824 -1.382 RESID 154 (L): CA 55.120 55.120 54.555 0.565 RESID 154 (L): CB 42.321 42.321 41.040 1.281 RESID 154 (L): H 8.113 8.113 8.454 -0.341 RESID 155 (S): N 115.934 115.934 121.646 -5.712 RESID 155 (S): HA 4.394 4.394 4.676 -0.282 RESID 155 (S): C 171.305 171.305 174.495 -3.190 RESID 155 (S): CA 58.354 58.354 57.795 0.559 RESID 155 (S): CB 63.907 63.907 63.627 0.280 RESID 155 (S): H 8.085 8.085 8.038 0.047 RESID 156 (E): N 123.889 123.889 126.853 -2.964 RESID 156 (E): HA 4.524 4.524 4.737 -0.213 RESID 156 (E): C 172.238 172.238 174.795 -2.557 RESID 156 (E): CA 54.405 54.405 53.846 0.558 RESID 156 (E): CB 29.734 29.734 29.202 0.532 RESID 156 (E): H 8.300 8.300 8.140 0.160 RESID 157 (P): HA 4.367 4.367 4.267 0.100 RESID 157 (P): C 175.106 175.106 177.051 -1.945 RESID 157 (P): CA 63.568 63.568 64.483 -0.915 RESID 157 (P): CB 32.072 32.072 32.235 -0.163 RESID 158 (S): N 115.276 115.276 106.889 8.387 RESID 158 (S): HA 4.341 4.341 4.604 -0.263 RESID 158 (S): C 173.174 173.174 173.741 -0.567 RESID 158 (S): CA 59.035 59.035 58.315 0.720 RESID 158 (S): CB 63.401 63.401 63.784 -0.383 RESID 158 (S): H 8.356 8.356 8.435 -0.079 RESID 159 (L): N 126.925 126.925 126.003 0.922 RESID 159 (L): HA 4.164 4.164 4.322 -0.158 RESID 159 (L): C 175.170 175.170 177.360 -2.190 RESID 159 (L): CA 57.937 57.937 57.993 -0.056 RESID 159 (L): CB 41.640 41.640 41.934 -0.294 RESID 159 (L): H 8.412 8.412 9.192 -0.780 RESID 160 (L): N 118.775 118.775 115.586 3.189 RESID 160 (L): HA 3.833 3.833 3.954 -0.121 RESID 160 (L): C 175.413 175.413 178.405 -2.992 RESID 160 (L): CA 58.492 58.492 58.226 0.266 RESID 160 (L): CB 41.447 41.447 41.223 0.224 RESID 160 (L): H 7.981 7.981 8.734 -0.753 RESID 161 (R): N 117.104 117.104 116.552 0.552 RESID 161 (R): HA 3.909 3.909 4.166 -0.257 RESID 161 (R): C 175.815 175.815 176.912 -1.097 RESID 161 (R): CA 59.036 59.036 58.554 0.482 RESID 161 (R): CB 29.695 29.695 29.532 0.163 RESID 161 (R): H 7.712 7.712 8.420 -0.708 RESID 162 (T): N 115.756 115.756 116.016 -0.260 RESID 162 (T): HA 3.820 3.820 4.325 -0.505 RESID 162 (T): C 173.611 173.611 176.468 -2.857 RESID 162 (T): CA 66.867 66.867 65.749 1.118 RESID 162 (T): CB 68.815 68.815 69.365 -0.550 RESID 162 (T): H 7.891 7.891 7.612 0.279 RESID 163 (V): N 118.971 118.971 123.126 -4.155 RESID 163 (V): HA 3.538 3.538 3.589 -0.051 RESID 163 (V): C 174.644 174.644 176.526 -1.882 RESID 163 (V): CA 65.928 65.928 65.793 0.135 RESID 163 (V): CB 31.644 31.644 31.460 0.184 RESID 163 (V): H 8.151 8.151 8.665 -0.514 RESID 164 (Q): N 116.280 116.280 115.184 1.096 RESID 164 (Q): HA 3.791 3.791 4.182 -0.391 RESID 164 (Q): C 174.600 174.600 176.081 -1.481 RESID 164 (Q): CA 58.194 58.194 56.955 1.239 RESID 164 (Q): CB 28.641 28.641 28.848 -0.207 RESID 164 (Q): H 8.198 8.198 7.540 0.658 RESID 165 (Q): N 114.153 114.153 117.687 -3.534 RESID 165 (Q): HA 4.075 4.075 4.371 -0.296 RESID 165 (Q): C 173.327 173.327 175.503 -2.176 RESID 165 (Q): CA 55.807 55.807 54.565 1.242 RESID 165 (Q): CB 29.171 29.171 29.194 -0.023 RESID 165 (Q): H 7.181 7.181 7.662 -0.481 RESID 166 (I): N 125.188 125.188 123.249 1.939 RESID 166 (I): HA 3.475 3.475 4.006 -0.531 RESID 166 (I): C 171.731 171.731 174.488 -2.757 RESID 166 (I): CA 60.504 60.504 58.149 2.355 RESID 166 (I): CB 37.676 37.676 37.886 -0.210 RESID 166 (I): H 7.295 7.295 7.261 0.034 RESID 167 (P): HA 4.065 4.065 4.406 -0.341 RESID 167 (P): C 172.846 172.846 177.111 -4.265 RESID 167 (P): CA 64.504 64.504 63.539 0.965 RESID 167 (P): CB 31.753 31.753 31.927 -0.174 RESID 168 (G): N 108.505 108.505 111.344 -2.839 RESID 168 (G): C 171.852 171.852 175.409 -3.557 RESID 168 (G): CA 45.089 45.089 44.915 0.174 RESID 168 (G): H 8.167 8.167 8.250 -0.083 RESID 169 (V): N 120.690 120.690 120.802 -0.112 RESID 169 (V): HA 3.813 3.813 3.794 0.019 RESID 169 (V): C 173.601 173.601 176.652 -3.051 RESID 169 (V): CA 64.821 64.821 65.124 -0.302 RESID 169 (V): CB 30.891 30.891 32.025 -1.134 RESID 169 (V): H 7.752 7.752 7.500 0.252 RESID 170 (G): N 106.148 106.148 106.416 -0.268 RESID 170 (G): C 171.139 171.139 174.058 -2.919 RESID 170 (G): CA 45.086 45.086 44.535 0.551 RESID 170 (G): H 7.621 7.621 7.915 -0.294 RESID 171 (K): N 116.745 116.745 121.311 -4.566 RESID 171 (K): HA 3.919 3.919 4.042 -0.123 RESID 171 (K): C 175.899 175.899 178.232 -2.333 RESID 171 (K): CA 59.123 59.123 58.012 1.111 RESID 171 (K): CB 33.035 33.035 32.558 0.477 RESID 171 (K): H 8.447 8.447 8.406 0.041 RESID 172 (V): N 118.206 118.206 118.190 0.016 RESID 172 (V): HA 3.846 3.846 3.949 -0.103 RESID 172 (V): C 175.282 175.282 176.637 -1.355 RESID 172 (V): CA 65.146 65.146 64.155 0.991 RESID 172 (V): CB 31.895 31.895 31.647 0.248 RESID 172 (V): H 8.332 8.332 7.823 0.509 RESID 173 (K): N 115.136 115.136 118.309 -3.173 RESID 173 (K): HA 4.263 4.263 4.303 -0.040 RESID 173 (K): C 174.708 174.708 177.429 -2.721 RESID 173 (K): CA 57.231 57.231 56.696 0.535 RESID 173 (K): CB 33.157 33.157 32.112 1.044 RESID 173 (K): H 7.577 7.577 7.422 0.155 RESID 174 (A): N 120.521 120.521 124.360 -3.839 RESID 174 (A): HA 3.891 3.891 4.083 -0.192 RESID 174 (A): C 172.263 172.263 177.257 -4.994 RESID 174 (A): CA 57.246 57.246 56.959 0.287 RESID 174 (A): CB 16.818 16.818 16.384 0.434 RESID 174 (A): H 7.343 7.343 7.670 -0.327 RESID 175 (P): HA 4.139 4.139 4.284 -0.145 RESID 175 (P): C 176.337 176.337 178.111 -1.774 RESID 175 (P): CA 65.832 65.832 65.400 0.432 RESID 175 (P): CB 31.012 31.012 31.237 -0.225 RESID 176 (L): N 116.309 116.309 118.890 -2.581 RESID 176 (L): HA 4.033 4.033 4.121 -0.088 RESID 176 (L): C 177.160 177.160 179.123 -1.963 RESID 176 (L): CA 57.268 57.268 57.372 -0.104 RESID 176 (L): CB 41.489 41.489 41.750 -0.261 RESID 176 (L): H 6.713 6.713 7.700 -0.987 RESID 177 (L): N 118.755 118.755 120.010 -1.255 RESID 177 (L): HA 4.062 4.062 3.966 0.096 RESID 177 (L): C 175.631 175.631 178.778 -3.147 RESID 177 (L): CA 57.865 57.865 58.220 -0.355 RESID 177 (L): CB 42.542 42.542 41.566 0.976 RESID 177 (L): H 7.660 7.660 8.933 -1.273 RESID 178 (L): N 117.692 117.692 116.202 1.490 RESID 178 (L): HA 4.134 4.134 4.663 -0.529 RESID 178 (L): C 175.473 175.473 178.275 -2.802 RESID 178 (L): CA 56.561 56.561 56.119 0.442 RESID 178 (L): CB 41.530 41.530 41.365 0.165 RESID 178 (L): H 7.764 7.764 7.586 0.178 RESID 179 (Q): N 116.247 116.247 115.696 0.551 RESID 179 (Q): HA 3.927 3.927 4.251 -0.324 RESID 179 (Q): C 174.539 174.539 176.664 -2.125 RESID 179 (Q): CA 58.155 58.155 56.997 1.158 RESID 179 (Q): CB 28.664 28.664 28.685 -0.021 RESID 179 (Q): H 7.400 7.400 7.668 -0.268 RESID 180 (K): N 116.455 116.455 117.829 -1.374 RESID 180 (K): HA 3.929 3.929 4.218 -0.289 RESID 180 (K): C 172.875 172.875 176.223 -3.348 RESID 180 (K): CA 56.402 56.402 56.601 -0.199 RESID 180 (K): CB 33.473 33.473 34.761 -1.288 RESID 180 (K): H 6.811 6.811 7.673 -0.862 RESID 181 (F): N 117.211 117.211 119.649 -2.438 RESID 181 (F): HA 4.876 4.876 4.986 -0.110 RESID 181 (F): C 169.426 169.426 173.989 -4.563 RESID 181 (F): CA 53.706 53.706 55.361 -1.655 RESID 181 (F): CB 39.639 39.639 38.800 0.839 RESID 181 (F): H 8.188 8.188 8.343 -0.155 RESID 182 (P): HA 4.725 4.725 4.343 0.382 RESID 182 (P): C 173.784 173.784 176.362 -2.578 RESID 182 (P): CA 64.786 64.786 64.805 -0.019 RESID 182 (P): CB 31.535 31.535 32.004 -0.469 RESID 183 (S): N 111.938 111.938 109.924 2.014 RESID 183 (S): HA 4.713 4.713 4.592 0.121 RESID 183 (S): C 171.493 171.493 175.016 -3.523 RESID 183 (S): CA 56.596 56.596 56.787 -0.191 RESID 183 (S): CB 66.911 66.911 64.826 2.085 RESID 183 (S): H 7.600 7.600 7.659 -0.059 RESID 184 (I): N 122.582 122.582 120.630 1.952 RESID 184 (I): HA 3.721 3.721 3.672 0.049 RESID 184 (I): C 175.198 175.198 177.240 -2.042 RESID 184 (I): CA 63.370 63.370 64.382 -1.012 RESID 184 (I): CB 37.080 37.080 37.076 0.004 RESID 184 (I): H 9.208 9.208 8.856 0.352 RESID 185 (Q): N 121.937 121.937 119.806 2.131 RESID 185 (Q): HA 3.828 3.828 3.888 -0.060 RESID 185 (Q): C 175.550 175.550 178.126 -2.576 RESID 185 (Q): CA 59.681 59.681 59.007 0.674 RESID 185 (Q): CB 27.655 27.655 28.197 -0.542 RESID 185 (Q): H 8.658 8.658 8.462 0.196 RESID 186 (Q): N 116.878 116.878 118.873 -1.995 RESID 186 (Q): HA 4.022 4.022 4.165 -0.143 RESID 186 (Q): C 176.013 176.013 178.142 -2.129 RESID 186 (Q): CA 58.967 58.967 57.502 1.465 RESID 186 (Q): CB 29.740 29.740 29.039 0.701 RESID 186 (Q): H 7.695 7.695 7.692 0.003 RESID 187 (L): N 120.828 120.828 121.482 -0.654 RESID 187 (L): HA 3.496 3.496 3.153 0.343 RESID 187 (L): C 174.815 174.815 179.063 -4.248 RESID 187 (L): CA 57.975 57.975 57.964 0.011 RESID 187 (L): CB 41.924 41.924 41.702 0.222 RESID 187 (L): H 8.034 8.034 8.285 -0.251 RESID 188 (S): N 111.340 111.340 113.253 -1.913 RESID 188 (S): HA 3.205 3.205 4.131 -0.926 RESID 188 (S): C 171.627 171.627 175.542 -3.915 RESID 188 (S): CA 60.624 60.624 61.077 -0.453 RESID 188 (S): CB 62.962 62.962 63.065 -0.102 RESID 188 (S): H 8.082 8.082 7.883 0.199 RESID 189 (N): N 116.522 116.522 117.735 -1.213 RESID 189 (N): HA 4.702 4.702 4.820 -0.118 RESID 189 (N): C 171.873 171.873 174.545 -2.672 RESID 189 (N): CA 52.786 52.786 52.488 0.298 RESID 189 (N): CB 40.082 40.082 38.825 1.257 RESID 189 (N): H 6.988 6.988 7.721 -0.733 RESID 190 (A): N 124.523 124.523 122.079 2.444 RESID 190 (A): HA 4.172 4.172 4.335 -0.163 RESID 190 (A): C 174.825 174.825 177.675 -2.850 RESID 190 (A): CA 52.558 52.558 52.571 -0.013 RESID 190 (A): CB 19.092 19.092 19.803 -0.711 RESID 190 (A): H 6.904 6.904 7.190 -0.286 RESID 191 (S): N 118.882 118.882 115.382 3.500 RESID 191 (S): HA 4.417 4.417 4.303 0.114 RESID 191 (S): C 172.472 172.472 176.428 -3.956 RESID 191 (S): CA 57.063 57.063 57.402 -0.339 RESID 191 (S): CB 65.194 65.194 63.614 1.580 RESID 191 (S): H 8.837 8.837 8.544 0.293 RESID 192 (I): N 121.469 121.469 124.148 -2.679 RESID 192 (I): HA 3.554 3.554 3.748 -0.194 RESID 192 (I): C 175.254 175.254 178.275 -3.021 RESID 192 (I): CA 64.530 64.530 64.757 -0.228 RESID 192 (I): CB 36.929 36.929 36.811 0.118 RESID 192 (I): H 8.719 8.719 8.491 0.228 RESID 193 (G): N 106.731 106.731 106.721 0.010 RESID 193 (G): C 174.145 174.145 176.468 -2.323 RESID 193 (G): CA 46.862 46.862 47.050 -0.188 RESID 193 (G): H 8.480 8.480 8.705 -0.225 RESID 194 (E): N 121.047 121.047 122.225 -1.178 RESID 194 (E): HA 4.132 4.132 4.161 -0.029 RESID 194 (E): C 177.310 177.310 179.229 -1.919 RESID 194 (E): CA 59.150 59.150 58.673 0.477 RESID 194 (E): CB 30.467 30.467 29.727 0.740 RESID 194 (E): H 7.699 7.699 7.781 -0.082 RESID 195 (L): N 119.422 119.422 120.103 -0.681 RESID 195 (L): HA 4.002 4.002 4.214 -0.212 RESID 195 (L): C 177.328 177.328 178.989 -1.661 RESID 195 (L): CA 57.922 57.922 57.994 -0.072 RESID 195 (L): CB 43.573 43.573 41.806 1.767 RESID 195 (L): H 8.097 8.097 8.245 -0.148 RESID 196 (E): N 121.048 121.048 119.575 1.473 RESID 196 (E): HA 3.690 3.690 4.167 -0.477 RESID 196 (E): C 175.754 175.754 179.412 -3.658 RESID 196 (E): CA 58.911 58.911 59.590 -0.680 RESID 196 (E): CB 29.121 29.121 29.269 -0.148 RESID 196 (E): H 9.227 9.227 8.496 0.731 RESID 197 (Q): N 116.225 116.225 116.209 0.016 RESID 197 (Q): HA 4.045 4.045 4.106 -0.061 RESID 197 (Q): C 173.330 173.330 177.483 -4.153 RESID 197 (Q): CA 58.040 58.040 58.311 -0.271 RESID 197 (Q): CB 28.990 28.990 29.091 -0.101 RESID 197 (Q): H 7.195 7.195 7.687 -0.492 RESID 198 (V): N 114.843 114.843 111.988 2.855 RESID 198 (V): HA 4.177 4.177 4.268 -0.091 RESID 198 (V): C 174.247 174.247 176.406 -2.159 RESID 198 (V): CA 63.886 63.886 64.390 -0.504 RESID 198 (V): CB 33.828 33.828 32.887 0.941 RESID 198 (V): H 7.595 7.595 7.506 0.089 RESID 199 (V): N 106.257 106.257 117.044 -10.787 RESID 199 (V): HA 4.682 4.682 4.657 0.025 RESID 199 (V): C 173.590 173.590 176.630 -3.040 RESID 199 (V): CA 60.622 60.622 61.999 -1.377 RESID 199 (V): CB 34.026 34.026 33.422 0.605 RESID 199 (V): H 7.741 7.741 8.273 -0.532 RESID 200 (G): N 111.054 111.054 106.101 4.953 RESID 200 (G): C 170.792 170.792 173.574 -2.782 RESID 200 (G): CA 44.883 44.883 44.969 -0.086 RESID 200 (G): H 8.120 8.120 7.426 0.694 RESID 201 (Q): N 119.321 119.321 121.135 -1.814 RESID 201 (Q): HA 3.742 3.742 3.946 -0.204 RESID 201 (Q): C 174.447 174.447 177.852 -3.405 RESID 201 (Q): CA 60.615 60.615 59.286 1.329 RESID 201 (Q): CB 29.192 29.192 28.776 0.416 RESID 201 (Q): H 8.661 8.661 8.871 -0.210 RESID 202 (A): N 121.961 121.961 121.191 0.770 RESID 202 (A): HA 4.086 4.086 4.372 -0.286 RESID 202 (A): C 178.658 178.658 179.478 -0.820 RESID 202 (A): CA 55.675 55.675 54.806 0.869 RESID 202 (A): CB 18.003 18.003 17.997 0.006 RESID 202 (A): H 8.447 8.447 8.574 -0.127 RESID 203 (V): N 118.956 118.956 118.624 0.332 RESID 203 (V): HA 3.761 3.761 3.586 0.175 RESID 203 (V): C 175.289 175.289 177.905 -2.616 RESID 203 (V): CA 65.398 65.398 65.500 -0.102 RESID 203 (V): CB 31.051 31.051 31.372 -0.321 RESID 203 (V): H 8.540 8.540 7.931 0.609 RESID 204 (A): N 122.844 122.844 122.364 0.480 RESID 204 (A): HA 3.738 3.738 3.917 -0.179 RESID 204 (A): C 176.373 176.373 179.628 -3.255 RESID 204 (A): CA 56.002 56.002 55.472 0.530 RESID 204 (A): CB 20.101 20.101 17.997 2.104 RESID 204 (A): H 8.025 8.025 8.336 -0.311 RESID 205 (Q): N 114.385 114.385 118.169 -3.784 RESID 205 (Q): HA 3.907 3.907 3.904 0.003 RESID 205 (Q): C 176.477 176.477 178.714 -2.237 RESID 205 (Q): CA 59.128 59.128 59.264 -0.136 RESID 205 (Q): CB 28.032 28.032 28.799 -0.767 RESID 205 (Q): H 7.824 7.824 8.198 -0.374 RESID 206 (Q): N 119.529 119.529 118.607 0.922 RESID 206 (Q): HA 4.093 4.093 4.127 -0.034 RESID 206 (Q): C 176.612 176.612 178.146 -1.534 RESID 206 (Q): CA 59.089 59.089 58.544 0.546 RESID 206 (Q): CB 28.639 28.639 28.357 0.282 RESID 206 (Q): H 7.467 7.467 7.690 -0.223 RESID 207 (I): N 121.512 121.512 120.075 1.437 RESID 207 (I): HA 3.576 3.576 3.660 -0.084 RESID 207 (I): C 174.200 174.200 177.474 -3.274 RESID 207 (I): CA 65.601 65.601 65.203 0.398 RESID 207 (I): CB 38.245 38.245 38.296 -0.051 RESID 207 (I): H 8.548 8.548 7.691 0.857 RESID 208 (H): N 117.504 117.504 120.221 -2.717 RESID 208 (H): HA 4.389 4.389 4.186 0.203 RESID 208 (H): C 175.924 175.924 176.851 -0.927 RESID 208 (H): CA 60.063 60.063 59.492 0.571 RESID 208 (H): CB 29.758 29.758 30.905 -1.147 RESID 208 (H): H 8.305 8.305 8.479 -0.174 RESID 209 (A): N 120.769 120.769 119.706 1.063 RESID 209 (A): HA 3.990 3.990 3.949 0.041 RESID 209 (A): C 176.760 176.760 178.349 -1.589 RESID 209 (A): CA 54.878 54.878 53.395 1.483 RESID 209 (A): CB 18.149 18.149 17.722 0.427 RESID 209 (A): H 8.244 8.244 8.437 -0.193 RESID 210 (F): N 119.492 119.492 120.605 -1.113 RESID 210 (F): HA 4.009 4.009 4.065 -0.056 RESID 210 (F): C 174.749 174.749 176.086 -1.337 RESID 210 (F): CA 61.281 61.281 61.690 -0.409 RESID 210 (F): CB 39.234 39.234 39.209 0.025 RESID 210 (F): H 7.903 7.903 7.423 0.480 RESID 211 (F): N 113.158 113.158 112.544 0.614 RESID 211 (F): HA 4.376 4.376 4.521 -0.145 RESID 211 (F): C 173.560 173.560 176.801 -3.241 RESID 211 (F): CA 60.418 60.418 58.209 2.209 RESID 211 (F): CB 39.638 39.638 37.939 1.699 RESID 211 (F): H 7.491 7.491 7.211 0.280 RESID 212 (T): N 111.345 111.345 115.151 -3.806 RESID 212 (T): HA 4.322 4.322 4.008 0.314 RESID 212 (T): C 171.555 171.555 175.682 -4.127 RESID 212 (T): CA 62.668 62.668 64.628 -1.960 RESID 212 (T): CB 69.933 69.933 68.838 1.095 RESID 212 (T): H 7.543 7.543 6.844 0.699 RESID 213 (Q): N 123.165 123.165 121.151 2.014 RESID 213 (Q): HA 4.547 4.547 4.393 0.154 RESID 213 (Q): C 170.915 170.915 174.089 -3.174 RESID 213 (Q): CA 53.866 53.866 54.196 -0.330 RESID 213 (Q): CB 28.679 28.679 28.816 -0.137 RESID 213 (Q): H 7.684 7.684 7.651 0.033 RESID 214 (P): HA 4.330 4.330 4.443 -0.113 RESID 214 (P): C 173.308 173.308 176.021 -2.713 RESID 214 (P): CA 63.434 63.434 62.815 0.619 RESID 214 (P): CB 31.934 31.934 32.543 -0.609 N HA C CA CB H RESID 134 (M): 3.581 -0.323 -1.150 1.185 -3.078 0.997 RESID 135 (L): 1.536 -0.323 -1.048 0.820 -1.101 -0.087 RESID 136 (V): -5.981 -0.121 -2.774 0.838 0.088 -0.299 RESID 137 (P): ----- -0.371 -2.340 0.602 -0.611 ----- RESID 138 (R): -1.321 -0.428 -1.895 1.294 1.381 -0.225 RESID 139 (G): -0.017 ----- -2.673 0.994 ----- 0.298 RESID 140 (S): -1.556 ----- -2.370 0.061 0.472 -0.092 RESID 141 (S): 0.606 -0.122 -3.266 -0.116 0.411 -0.400 RESID 142 (K): -1.011 0.404 -2.855 -2.583 1.942 -0.769 RESID 143 (N): -0.834 0.017 -2.591 -0.633 -0.225 0.264 RESID 144 (P): ----- -0.033 -1.733 0.520 -0.214 ----- RESID 145 (L): 0.772 0.159 -0.736 0.601 0.041 0.466 RESID 146 (L): -5.387 -0.088 -1.890 0.134 1.136 -0.613 RESID 147 (G): -2.800 ----- -0.981 0.493 ----- -0.130 RESID 148 (K): 0.297 ----- ----- 0.470 -0.001 -0.223 RESID 149 (K): 1.092 -0.257 -0.963 1.389 -1.440 -0.189 RESID 150 (R): 1.246 -0.588 -1.541 0.589 0.540 -0.421 RESID 151 (A): -2.930 -0.351 -0.741 1.105 -1.528 -0.343 RESID 152 (L): -1.392 -0.555 -1.214 0.856 -0.500 -0.334 RESID 153 (L): -3.583 -0.371 -2.264 1.509 -0.840 -0.426 RESID 154 (L): -2.164 -0.096 -1.382 0.565 1.281 -0.341 RESID 155 (S): -5.712 -0.282 -3.190 0.559 0.280 0.047 RESID 156 (E): -2.964 -0.213 -2.557 0.558 0.532 0.160 RESID 157 (P): ----- 0.100 -1.945 -0.915 -0.163 ----- RESID 158 (S): 8.387 -0.263 -0.567 0.720 -0.383 -0.079 RESID 159 (L): 0.922 -0.158 -2.190 -0.056 -0.294 -0.780 RESID 160 (L): 3.189 -0.121 -2.992 0.266 0.224 -0.753 RESID 161 (R): 0.552 -0.257 -1.097 0.482 0.163 -0.708 RESID 162 (T): -0.260 -0.505 -2.857 1.118 -0.550 0.279 RESID 163 (V): -4.155 -0.051 -1.882 0.135 0.184 -0.514 RESID 164 (Q): 1.096 -0.391 -1.481 1.239 -0.207 0.658 RESID 165 (Q): -3.534 -0.296 -2.176 1.242 -0.023 -0.481 RESID 166 (I): 1.939 -0.531 -2.757 2.355 -0.210 0.034 RESID 167 (P): ----- -0.341 -4.265 0.965 -0.174 ----- RESID 168 (G): -2.839 ----- -3.557 0.174 ----- -0.083 RESID 169 (V): -0.112 0.019 -3.051 -0.302 -1.134 0.252 RESID 170 (G): -0.268 ----- -2.919 0.551 ----- -0.294 RESID 171 (K): -4.566 -0.123 -2.333 1.111 0.477 0.041 RESID 172 (V): 0.016 -0.103 -1.355 0.991 0.248 0.509 RESID 173 (K): -3.173 -0.040 -2.721 0.535 1.044 0.155 RESID 174 (A): -3.839 -0.192 -4.994 0.287 0.434 -0.327 RESID 175 (P): ----- -0.145 -1.774 0.432 -0.225 ----- RESID 176 (L): -2.581 -0.088 -1.963 -0.104 -0.261 -0.987 RESID 177 (L): -1.255 0.096 -3.147 -0.355 0.976 -1.273 RESID 178 (L): 1.490 -0.529 -2.802 0.442 0.165 0.178 RESID 179 (Q): 0.551 -0.324 -2.125 1.158 -0.021 -0.268 RESID 180 (K): -1.374 -0.289 -3.348 -0.199 -1.288 -0.862 RESID 181 (F): -2.438 -0.110 -4.563 -1.655 0.839 -0.155 RESID 182 (P): ----- 0.382 -2.578 -0.019 -0.469 ----- RESID 183 (S): 2.014 0.121 -3.523 -0.191 2.085 -0.059 RESID 184 (I): 1.952 0.049 -2.042 -1.012 0.004 0.352 RESID 185 (Q): 2.131 -0.060 -2.576 0.674 -0.542 0.196 RESID 186 (Q): -1.995 -0.143 -2.129 1.465 0.701 0.003 RESID 187 (L): -0.654 0.343 -4.248 0.011 0.222 -0.251 RESID 188 (S): -1.913 -0.926 -3.915 -0.453 -0.102 0.199 RESID 189 (N): -1.213 -0.118 -2.672 0.298 1.257 -0.733 RESID 190 (A): 2.444 -0.163 -2.850 -0.013 -0.711 -0.286 RESID 191 (S): 3.500 0.114 -3.956 -0.339 1.580 0.293 RESID 192 (I): -2.679 -0.194 -3.021 -0.228 0.118 0.228 RESID 193 (G): 0.010 ----- -2.323 -0.188 ----- -0.225 RESID 194 (E): -1.178 -0.029 -1.919 0.477 0.740 -0.082 RESID 195 (L): -0.681 -0.212 -1.661 -0.072 1.767 -0.148 RESID 196 (E): 1.473 -0.477 -3.658 -0.680 -0.148 0.731 RESID 197 (Q): 0.016 -0.061 -4.153 -0.271 -0.101 -0.492 RESID 198 (V): 2.855 -0.091 -2.159 -0.504 0.941 0.089 RESID 199 (V): -10.787 0.025 -3.040 -1.377 0.605 -0.532 RESID 200 (G): 4.953 ----- -2.782 -0.086 ----- 0.694 RESID 201 (Q): -1.814 -0.204 -3.405 1.329 0.416 -0.210 RESID 202 (A): 0.770 -0.286 -0.820 0.869 0.006 -0.127 RESID 203 (V): 0.332 0.175 -2.616 -0.102 -0.321 0.609 RESID 204 (A): 0.480 -0.179 -3.255 0.530 2.104 -0.311 RESID 205 (Q): -3.784 0.003 -2.237 -0.136 -0.767 -0.374 RESID 206 (Q): 0.922 -0.034 -1.534 0.546 0.282 -0.223 RESID 207 (I): 1.437 -0.084 -3.274 0.398 -0.051 0.857 RESID 208 (H): -2.717 0.203 -0.927 0.571 -1.147 -0.174 RESID 209 (A): 1.063 0.041 -1.589 1.483 0.427 -0.193 RESID 210 (F): -1.113 -0.056 -1.337 -0.409 0.025 0.480 RESID 211 (F): 0.614 -0.145 -3.241 2.209 1.699 0.280 RESID 212 (T): -3.806 0.314 -4.127 -1.960 1.095 0.699 RESID 213 (Q): 2.014 0.154 -3.174 -0.330 -0.137 0.033 RESID 214 (P): ----- -0.113 -2.713 0.619 -0.609 ----- DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 74 Average Difference: 0.623 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 86 Average Difference: 0.110 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 2.638 ppm Count: 81 Average Difference: 2.451 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 82 Average Difference: -0.313 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 76 Average Difference: -0.112 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 74 Average Difference: 0.092 +/- 0.446 ppm