For BMRB entry 25081: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.844 4.116 RESID 150 (Y): HA 5.227 5.227 3.770 1.457 RESID 150 (Y): C 175.438 175.438 175.045 0.393 RESID 150 (Y): CA 58.736 58.736 57.027 1.709 RESID 150 (Y): CB 38.144 38.144 38.306 -0.162 RESID 150 (Y): H 7.694 7.694 8.283 -0.589 RESID 151 (F): N 128.698 128.698 123.149 5.549 RESID 151 (F): HA 4.408 4.408 4.323 0.085 RESID 151 (F): C 175.543 175.543 176.138 -0.595 RESID 151 (F): CA 57.419 57.419 58.098 -0.679 RESID 151 (F): CB 40.339 40.339 39.293 1.046 RESID 151 (F): H 9.252 9.252 8.107 1.145 RESID 152 (G): N 104.455 104.455 107.496 -3.041 RESID 152 (G): C 173.958 173.958 172.935 1.023 RESID 152 (G): CA 47.545 47.545 45.094 2.451 RESID 152 (G): H 5.553 5.553 7.539 -1.986 RESID 153 (K): N 127.586 127.586 121.983 5.603 RESID 153 (K): HA 4.209 4.209 4.597 -0.388 RESID 153 (K): C 174.488 174.488 175.668 -1.180 RESID 153 (K): CA 56.995 56.995 55.698 1.297 RESID 153 (K): CB 31.149 31.149 30.467 0.682 RESID 153 (K): H 8.704 8.704 8.240 0.464 RESID 154 (L): N 128.976 128.976 120.208 8.768 RESID 154 (L): HA 4.400 4.400 4.884 -0.484 RESID 154 (L): C 175.738 175.738 175.398 0.340 RESID 154 (L): CA 54.836 54.836 54.539 0.297 RESID 154 (L): CB 44.584 44.584 44.503 0.081 RESID 154 (L): H 7.599 7.599 7.879 -0.280 RESID 155 (G): N 114.557 114.557 107.353 7.204 RESID 155 (G): C 173.229 173.229 174.975 -1.746 RESID 155 (G): CA 44.951 44.951 46.297 -1.346 RESID 155 (G): H 9.117 9.117 8.490 0.627 RESID 156 (R): N 121.869 121.869 120.283 1.586 RESID 156 (R): HA 3.441 3.441 4.316 -0.875 RESID 156 (R): C 177.951 177.951 178.525 -0.574 RESID 156 (R): CA 60.646 60.646 58.911 1.735 RESID 156 (R): CB 31.081 31.081 30.457 0.624 RESID 156 (R): H 8.583 8.583 8.312 0.271 RESID 157 (K): N 118.128 118.128 119.019 -0.891 RESID 157 (K): HA 3.952 3.952 4.185 -0.233 RESID 157 (K): C 179.835 179.835 178.325 1.510 RESID 157 (K): CA 59.567 59.567 59.560 0.007 RESID 157 (K): CB 31.338 31.338 31.719 -0.381 RESID 157 (K): H 8.716 8.716 8.248 0.468 RESID 158 (D): N 120.485 120.485 119.228 1.257 RESID 158 (D): HA 4.416 4.416 4.348 0.068 RESID 158 (D): C 178.566 178.566 177.714 0.852 RESID 158 (D): CA 57.221 57.221 57.555 -0.334 RESID 158 (D): CB 40.631 40.631 40.305 0.326 RESID 158 (D): H 8.121 8.121 8.708 -0.587 RESID 159 (A): N 122.311 122.311 122.428 -0.117 RESID 159 (A): HA 3.771 3.771 4.186 -0.415 RESID 159 (A): C 179.212 179.212 179.702 -0.490 RESID 159 (A): CA 55.347 55.347 55.002 0.345 RESID 159 (A): CB 18.347 18.347 18.634 -0.287 RESID 159 (A): H 8.555 8.555 8.233 0.322 RESID 160 (E): N 115.994 115.994 117.986 -1.992 RESID 160 (E): HA 3.768 3.768 3.972 -0.204 RESID 160 (E): C 177.305 177.305 179.158 -1.853 RESID 160 (E): CA 60.672 60.672 59.183 1.489 RESID 160 (E): CB 28.416 28.416 29.663 -1.247 RESID 160 (E): H 8.300 8.300 7.933 0.367 RESID 161 (R): N 117.450 117.450 118.726 -1.276 RESID 161 (R): HA 3.876 3.876 4.000 -0.124 RESID 161 (R): C 179.290 179.290 178.717 0.573 RESID 161 (R): CA 59.310 59.310 59.058 0.252 RESID 161 (R): CB 29.982 29.982 29.998 -0.016 RESID 161 (R): H 7.784 7.784 8.181 -0.397 RESID 162 (Q): N 117.113 117.113 120.657 -3.544 RESID 162 (Q): HA 3.867 3.867 3.980 -0.113 RESID 162 (Q): C 179.546 179.546 178.772 0.774 RESID 162 (Q): CA 59.001 59.001 57.935 1.066 RESID 162 (Q): CB 28.535 28.535 28.118 0.417 RESID 162 (Q): H 7.816 7.816 8.323 -0.507 RESID 163 (L): N 119.516 119.516 121.310 -1.794 RESID 163 (L): HA 3.820 3.820 4.217 -0.397 RESID 163 (L): C 179.443 179.443 177.127 2.316 RESID 163 (L): CA 57.973 57.973 57.444 0.529 RESID 163 (L): CB 43.303 43.303 42.327 0.976 RESID 163 (L): H 8.251 8.251 8.101 0.150 RESID 164 (L): N 117.732 117.732 116.716 1.016 RESID 164 (L): HA 4.204 4.204 4.452 -0.248 RESID 164 (L): C 175.694 175.694 177.488 -1.794 RESID 164 (L): CA 55.596 55.596 54.966 0.630 RESID 164 (L): CB 39.922 39.922 41.783 -1.861 RESID 164 (L): H 8.065 8.065 7.276 0.789 RESID 165 (S): N 116.327 116.327 115.548 0.779 RESID 165 (S): HA 4.306 4.306 4.155 0.151 RESID 165 (S): C 173.599 173.599 174.899 -1.300 RESID 165 (S): CA 59.789 59.789 61.002 -1.213 RESID 165 (S): CB 64.024 64.024 63.116 0.908 RESID 165 (S): H 7.044 7.044 7.450 -0.406 RESID 166 (F): N 123.590 123.590 117.161 6.429 RESID 166 (F): HA 4.322 4.322 4.807 -0.485 RESID 166 (F): C 176.883 176.883 176.752 0.131 RESID 166 (F): CA 59.921 59.921 58.004 1.917 RESID 166 (F): CB 39.126 39.126 39.495 -0.369 RESID 166 (F): H 8.551 8.551 7.136 1.415 RESID 167 (G): N 113.780 113.780 108.005 5.775 RESID 167 (G): C 174.067 174.067 174.062 0.005 RESID 167 (G): CA 44.712 44.712 44.962 -0.251 RESID 167 (G): H 8.274 8.274 8.153 0.121 RESID 168 (N): N 119.981 119.981 119.948 0.033 RESID 168 (N): HA 5.072 5.072 4.839 0.233 RESID 168 (N): CA 50.267 50.267 51.612 -1.345 RESID 168 (N): CB 38.625 38.625 37.739 0.886 RESID 168 (N): H 6.968 6.968 8.160 -1.192 RESID 169 (P): HA 4.495 4.495 4.643 -0.148 RESID 169 (P): C 177.812 177.812 177.142 0.670 RESID 169 (P): CA 61.606 61.606 62.515 -0.909 RESID 169 (P): CB 33.212 33.212 32.973 0.239 RESID 170 (R): N 123.256 123.256 119.719 3.537 RESID 170 (R): HA 3.827 3.827 3.851 -0.024 RESID 170 (R): C 176.996 176.996 177.673 -0.677 RESID 170 (R): CA 58.878 58.878 57.950 0.928 RESID 170 (R): CB 29.917 29.917 29.483 0.434 RESID 170 (R): H 8.706 8.706 8.671 0.035 RESID 171 (G): N 114.429 114.429 111.778 2.651 RESID 171 (G): C 176.003 176.003 174.822 1.181 RESID 171 (G): CA 45.797 45.797 44.855 0.942 RESID 171 (G): H 9.521 9.521 8.720 0.801 RESID 172 (T): N 120.873 120.873 120.932 -0.059 RESID 172 (T): HA 5.278 5.278 4.623 0.655 RESID 172 (T): C 174.172 174.172 173.370 0.802 RESID 172 (T): CA 64.712 64.712 64.526 0.186 RESID 172 (T): CB 67.854 67.854 69.160 -1.306 RESID 172 (T): H 7.842 7.842 7.725 0.117 RESID 173 (F): N 122.731 122.731 122.754 -0.023 RESID 173 (F): HA 6.031 6.031 5.764 0.267 RESID 173 (F): C 172.323 172.323 173.215 -0.892 RESID 173 (F): CA 55.355 55.355 55.404 -0.049 RESID 173 (F): CB 44.674 44.674 42.933 1.741 RESID 173 (F): H 8.322 8.322 7.750 0.572 RESID 174 (L): N 114.345 114.345 113.816 0.529 RESID 174 (L): HA 4.789 4.789 4.704 0.085 RESID 174 (L): C 174.904 174.904 174.177 0.727 RESID 174 (L): CA 54.643 54.643 54.746 -0.103 RESID 174 (L): CB 45.523 45.523 45.299 0.224 RESID 174 (L): H 8.963 8.963 8.684 0.279 RESID 175 (I): N 119.920 119.920 120.212 -0.292 RESID 175 (I): HA 5.622 5.622 4.680 0.942 RESID 175 (I): C 172.685 172.685 175.442 -2.757 RESID 175 (I): CA 60.470 60.470 59.805 0.665 RESID 175 (I): CB 40.167 40.167 38.508 1.659 RESID 175 (I): H 9.366 9.366 8.341 1.025 RESID 176 (R): N 124.071 124.071 125.024 -0.953 RESID 176 (R): HA 5.195 5.195 4.826 0.369 RESID 176 (R): C 175.314 175.314 174.017 1.297 RESID 176 (R): CA 52.515 52.515 53.761 -1.246 RESID 176 (R): CB 34.349 34.349 33.275 1.074 RESID 176 (R): H 9.102 9.102 8.692 0.410 RESID 177 (E): N 121.893 121.893 121.884 0.009 RESID 177 (E): HA 4.198 4.198 4.460 -0.262 RESID 177 (E): C 176.503 176.503 175.741 0.762 RESID 177 (E): CA 58.251 58.251 55.988 2.263 RESID 177 (E): CB 30.408 30.408 31.404 -0.996 RESID 177 (E): H 8.838 8.838 8.650 0.188 RESID 178 (S): N 115.898 115.898 118.151 -2.253 RESID 178 (S): HA 4.688 4.688 4.575 0.113 RESID 178 (S): C 176.500 176.500 174.764 1.736 RESID 178 (S): CA 57.187 57.187 58.000 -0.813 RESID 178 (S): CB 63.865 63.865 64.201 -0.336 RESID 178 (S): H 7.847 7.847 8.462 -0.615 RESID 179 (E): N 131.171 131.171 124.991 6.180 RESID 179 (E): HA 4.197 4.197 4.243 -0.046 RESID 179 (E): C 178.436 178.436 178.067 0.369 RESID 179 (E): CA 58.352 58.352 59.581 -1.229 RESID 179 (E): CB 31.059 31.059 29.487 1.572 RESID 179 (E): H 10.901 10.901 8.949 1.952 RESID 180 (T): N 109.814 109.814 113.280 -3.466 RESID 180 (T): HA 4.239 4.239 4.229 0.010 RESID 180 (T): C 175.768 175.768 173.825 1.943 RESID 180 (T): CA 63.440 63.440 63.528 -0.088 RESID 180 (T): CB 70.734 70.734 68.897 1.837 RESID 180 (T): H 8.271 8.271 8.374 -0.103 RESID 181 (T): N 119.865 119.865 116.975 2.890 RESID 181 (T): HA 4.389 4.389 4.478 -0.089 RESID 181 (T): C 173.086 173.086 172.966 0.120 RESID 181 (T): CA 61.269 61.269 61.699 -0.430 RESID 181 (T): CB 70.122 70.122 71.036 -0.914 RESID 181 (T): H 7.822 7.822 7.670 0.152 RESID 182 (K): N 128.057 128.057 127.229 0.828 RESID 182 (K): HA 4.115 4.115 4.278 -0.163 RESID 182 (K): C 178.198 178.198 177.790 0.408 RESID 182 (K): CA 57.662 57.662 56.917 0.745 RESID 182 (K): CB 31.598 31.598 32.073 -0.475 RESID 182 (K): H 8.541 8.541 8.610 -0.069 RESID 183 (G): N 114.078 114.078 110.831 3.247 RESID 183 (G): C 173.097 173.097 173.314 -0.217 RESID 183 (G): CA 45.460 45.460 45.054 0.406 RESID 183 (G): H 8.795 8.795 8.926 -0.131 RESID 184 (A): N 121.093 121.093 121.590 -0.497 RESID 184 (A): HA 4.915 4.915 4.986 -0.071 RESID 184 (A): C 176.073 176.073 175.011 1.062 RESID 184 (A): CA 49.746 49.746 50.223 -0.477 RESID 184 (A): CB 20.172 20.172 21.287 -1.115 RESID 184 (A): H 7.564 7.564 7.488 0.076 RESID 185 (Y): N 117.702 117.702 116.961 0.741 RESID 185 (Y): HA 5.180 5.180 4.987 0.193 RESID 185 (Y): C 174.304 174.304 173.006 1.298 RESID 185 (Y): CA 57.031 57.031 55.700 1.331 RESID 185 (Y): CB 42.523 42.523 41.087 1.436 RESID 185 (Y): H 8.936 8.936 7.894 1.042 RESID 186 (S): N 116.540 116.540 114.118 2.422 RESID 186 (S): HA 5.628 5.628 5.219 0.409 RESID 186 (S): C 172.810 172.810 172.788 0.022 RESID 186 (S): CA 56.897 56.897 56.920 -0.023 RESID 186 (S): CB 65.317 65.317 66.464 -1.147 RESID 186 (S): H 9.777 9.777 9.179 0.598 RESID 187 (L): N 129.614 129.614 126.566 3.048 RESID 187 (L): HA 5.265 5.265 4.726 0.539 RESID 187 (L): C 174.969 174.969 175.408 -0.439 RESID 187 (L): CA 53.688 53.688 53.893 -0.205 RESID 187 (L): CB 43.853 43.853 44.185 -0.332 RESID 187 (L): H 9.657 9.657 8.552 1.105 RESID 188 (S): N 126.012 126.012 123.184 2.828 RESID 188 (S): HA 5.325 5.325 5.409 -0.084 RESID 188 (S): C 172.258 172.258 173.911 -1.653 RESID 188 (S): CA 58.618 58.618 58.423 0.195 RESID 188 (S): CB 65.130 65.130 63.490 1.640 RESID 188 (S): H 9.166 9.166 8.533 0.633 RESID 189 (I): N 123.475 123.475 119.358 4.117 RESID 189 (I): HA 4.813 4.813 5.144 -0.331 RESID 189 (I): C 174.311 174.311 174.007 0.304 RESID 189 (I): CA 59.760 59.760 58.260 1.500 RESID 189 (I): CB 44.034 44.034 42.587 1.447 RESID 189 (I): H 9.047 9.047 8.972 0.075 RESID 190 (R): N 127.235 127.235 122.591 4.644 RESID 190 (R): HA 4.376 4.376 4.517 -0.141 RESID 190 (R): C 172.691 172.691 174.297 -1.606 RESID 190 (R): CA 56.507 56.507 55.780 0.727 RESID 190 (R): CB 31.700 31.700 30.378 1.322 RESID 190 (R): H 9.005 9.005 8.018 0.987 RESID 191 (D): N 130.124 130.124 124.512 5.612 RESID 191 (D): HA 5.354 5.354 4.351 1.003 RESID 191 (D): C 174.454 174.454 174.406 0.048 RESID 191 (D): CA 51.797 51.797 52.534 -0.737 RESID 191 (D): CB 45.171 45.171 44.062 1.109 RESID 191 (D): H 9.150 9.150 7.673 1.477 RESID 192 (W): N 120.960 120.960 120.023 0.937 RESID 192 (W): HA 4.891 4.891 4.955 -0.064 RESID 192 (W): C 174.992 174.992 174.874 0.118 RESID 192 (W): CA 57.815 57.815 55.279 2.537 RESID 192 (W): CB 33.061 33.061 31.243 1.818 RESID 192 (W): H 8.367 8.367 7.490 0.877 RESID 193 (D): N 122.767 122.767 120.421 2.346 RESID 193 (D): HA 3.870 3.870 4.610 -0.740 RESID 193 (D): C 173.852 173.852 176.382 -2.530 RESID 193 (D): CA 53.519 53.519 54.363 -0.844 RESID 193 (D): CB 43.310 43.310 40.912 2.398 RESID 193 (D): H 6.718 6.718 8.563 -1.845 RESID 194 (D): N 115.219 115.219 116.215 -0.996 RESID 194 (D): HA 3.850 3.850 3.658 0.192 RESID 194 (D): C 176.269 176.269 175.544 0.725 RESID 194 (D): CA 55.552 55.552 55.388 0.164 RESID 194 (D): CB 40.575 40.575 40.403 0.172 RESID 194 (D): H 7.862 7.862 8.464 -0.602 RESID 195 (M): N 118.867 118.867 115.656 3.211 RESID 195 (M): HA 4.367 4.367 4.408 -0.041 RESID 195 (M): C 177.608 177.608 176.547 1.061 RESID 195 (M): CA 56.737 56.737 55.930 0.807 RESID 195 (M): CB 33.619 33.619 33.168 0.451 RESID 195 (M): H 8.164 8.164 7.682 0.482 RESID 196 (K): N 118.981 118.981 119.827 -0.846 RESID 196 (K): HA 4.076 4.076 4.407 -0.331 RESID 196 (K): C 177.446 177.446 176.860 0.586 RESID 196 (K): CA 56.146 56.146 57.423 -1.277 RESID 196 (K): CB 33.482 33.482 32.091 1.391 RESID 196 (K): H 9.193 9.193 8.092 1.101 RESID 197 (G): N 108.873 108.873 108.139 0.734 RESID 197 (G): C 175.457 175.457 172.942 2.515 RESID 197 (G): CA 45.187 45.187 45.328 -0.141 RESID 197 (G): H 7.456 7.456 7.880 -0.424 RESID 198 (D): N 127.134 127.134 117.210 9.924 RESID 198 (D): HA 5.128 5.128 4.974 0.154 RESID 198 (D): C 175.202 175.202 174.116 1.086 RESID 198 (D): CA 55.502 55.502 54.476 1.026 RESID 198 (D): CB 41.519 41.519 42.596 -1.077 RESID 198 (D): H 8.860 8.860 7.868 0.992 RESID 199 (H): N 119.757 119.757 124.036 -4.279 RESID 199 (H): HA 4.730 4.730 4.879 -0.149 RESID 199 (H): C 171.030 171.030 172.591 -1.561 RESID 199 (H): CA 55.924 55.924 56.152 -0.228 RESID 199 (H): CB 29.531 29.531 33.365 -3.834 RESID 199 (H): H 8.507 8.507 8.301 0.206 RESID 200 (V): N 119.858 119.858 119.917 -0.059 RESID 200 (V): HA 4.785 4.785 4.526 0.259 RESID 200 (V): C 175.163 175.163 173.113 2.050 RESID 200 (V): CA 60.291 60.291 59.674 0.617 RESID 200 (V): CB 34.530 34.530 34.110 0.420 RESID 200 (V): H 8.705 8.705 7.738 0.967 RESID 201 (K): N 125.858 125.858 127.868 -2.010 RESID 201 (K): HA 4.414 4.414 4.637 -0.223 RESID 201 (K): C 173.985 173.985 174.541 -0.556 RESID 201 (K): CA 55.461 55.461 53.944 1.517 RESID 201 (K): CB 38.261 38.261 36.404 1.857 RESID 201 (K): H 8.653 8.653 8.993 -0.340 RESID 202 (H): N 118.633 118.633 121.627 -2.994 RESID 202 (H): HA 5.677 5.677 5.232 0.445 RESID 202 (H): C 174.457 174.457 174.721 -0.264 RESID 202 (H): CA 54.413 54.413 53.737 0.676 RESID 202 (H): CB 34.245 34.245 32.328 1.917 RESID 202 (H): H 8.506 8.506 8.417 0.089 RESID 203 (Y): N 122.086 122.086 124.499 -2.413 RESID 203 (Y): HA 4.954 4.954 4.593 0.361 RESID 203 (Y): C 175.117 175.117 175.135 -0.018 RESID 203 (Y): CA 56.986 56.986 56.128 0.858 RESID 203 (Y): CB 41.477 41.477 39.538 1.939 RESID 203 (Y): H 9.882 9.882 9.030 0.852 RESID 204 (K): N 125.076 125.076 125.056 0.020 RESID 204 (K): HA 4.538 4.538 4.304 0.234 RESID 204 (K): C 175.565 175.565 175.410 0.155 RESID 204 (K): CA 56.260 56.260 55.726 0.534 RESID 204 (K): CB 32.482 32.482 32.355 0.127 RESID 204 (K): H 9.643 9.643 8.697 0.946 RESID 205 (I): N 127.477 127.477 126.869 0.608 RESID 205 (I): HA 4.400 4.400 3.941 0.459 RESID 205 (I): C 175.288 175.288 174.778 0.510 RESID 205 (I): CA 60.355 60.355 60.302 0.053 RESID 205 (I): CB 39.420 39.420 39.977 -0.557 RESID 205 (I): H 9.119 9.119 7.884 1.235 RESID 206 (R): N 126.517 126.517 125.007 1.510 RESID 206 (R): HA 4.619 4.619 4.610 0.009 RESID 206 (R): C 173.595 173.595 174.165 -0.570 RESID 206 (R): CA 54.119 54.119 53.098 1.021 RESID 206 (R): CB 33.001 33.001 34.318 -1.317 RESID 206 (R): H 8.165 8.165 8.057 0.108 RESID 207 (K): N 119.528 119.528 123.487 -3.959 RESID 207 (K): HA 4.922 4.922 4.519 0.403 RESID 207 (K): C 177.308 177.308 176.216 1.092 RESID 207 (K): CA 54.149 54.149 55.972 -1.823 RESID 207 (K): CB 35.274 35.274 32.840 2.434 RESID 207 (K): H 8.464 8.464 8.494 -0.030 RESID 208 (L): N 129.722 129.722 125.765 3.957 RESID 208 (L): HA 4.435 4.435 4.247 0.188 RESID 208 (L): C 178.250 178.250 178.222 0.028 RESID 208 (L): CA 54.456 54.456 54.379 0.077 RESID 208 (L): CB 43.001 43.001 42.916 0.085 RESID 208 (L): H 8.645 8.645 8.491 0.154 RESID 209 (D): N 124.604 124.604 121.908 2.696 RESID 209 (D): HA 4.272 4.272 4.440 -0.168 RESID 209 (D): C 176.929 176.929 176.430 0.499 RESID 209 (D): CA 56.874 56.874 56.184 0.690 RESID 209 (D): CB 40.172 40.172 40.811 -0.639 RESID 209 (D): H 8.824 8.824 8.675 0.149 RESID 210 (N): N 116.327 116.327 114.013 2.314 RESID 210 (N): HA 4.643 4.643 4.684 -0.041 RESID 210 (N): C 174.877 174.877 175.076 -0.199 RESID 210 (N): CA 52.879 52.879 52.725 0.154 RESID 210 (N): CB 37.939 37.939 38.437 -0.498 RESID 210 (N): H 8.341 8.341 8.078 0.263 RESID 211 (G): N 107.738 107.738 106.618 1.120 RESID 211 (G): C 172.971 172.971 174.166 -1.195 RESID 211 (G): CA 45.442 45.442 44.555 0.887 RESID 211 (G): H 7.485 7.485 7.887 -0.402 RESID 212 (G): N 109.568 109.568 106.553 3.015 RESID 212 (G): C 173.174 173.174 172.222 0.952 RESID 212 (G): CA 44.363 44.363 43.437 0.926 RESID 212 (G): H 8.177 8.177 7.354 0.823 RESID 213 (Y): N 117.910 117.910 115.464 2.446 RESID 213 (Y): HA 5.575 5.575 5.327 0.248 RESID 213 (Y): C 177.165 177.165 174.736 2.429 RESID 213 (Y): CA 57.685 57.685 57.014 0.672 RESID 213 (Y): CB 41.612 41.612 43.193 -1.581 RESID 213 (Y): H 9.351 9.351 8.964 0.387 RESID 214 (Y): N 116.298 116.298 114.885 1.413 RESID 214 (Y): HA 5.245 5.245 5.241 0.004 RESID 214 (Y): C 172.594 172.594 173.543 -0.949 RESID 214 (Y): CA 57.892 57.892 56.706 1.186 RESID 214 (Y): CB 41.156 41.156 40.388 0.768 RESID 214 (Y): H 9.170 9.170 8.295 0.875 RESID 215 (I): N 120.631 120.631 118.669 1.962 RESID 215 (I): HA 4.463 4.463 4.205 0.258 RESID 215 (I): C 176.853 176.853 176.217 0.636 RESID 215 (I): CA 63.389 63.389 61.393 1.996 RESID 215 (I): CB 40.382 40.382 39.069 1.313 RESID 215 (I): H 9.794 9.794 8.452 1.342 RESID 216 (T): N 114.647 114.647 113.801 0.846 RESID 216 (T): HA 5.135 5.135 4.647 0.488 RESID 216 (T): CA 58.086 58.086 60.820 -2.734 RESID 216 (T): CB 69.977 69.977 71.387 -1.410 RESID 216 (T): H 8.851 8.851 7.581 1.270 RESID 217 (T): HA 3.337 3.337 4.657 -1.320 RESID 217 (T): C 175.574 175.574 175.255 0.319 RESID 217 (T): CA 64.861 64.861 62.848 2.013 RESID 217 (T): CB 68.837 68.837 69.038 -0.201 RESID 218 (R): N 118.089 118.089 120.547 -2.458 RESID 218 (R): HA 4.099 4.099 4.309 -0.210 RESID 218 (R): C 175.508 175.508 175.330 0.178 RESID 218 (R): CA 57.080 57.080 55.996 1.084 RESID 218 (R): CB 30.414 30.414 30.631 -0.217 RESID 218 (R): H 7.845 7.845 7.515 0.330 RESID 219 (A): N 124.301 124.301 122.093 2.208 RESID 219 (A): HA 4.329 4.329 4.209 0.120 RESID 219 (A): C 172.715 172.715 174.791 -2.076 RESID 219 (A): CA 51.826 51.826 52.213 -0.387 RESID 219 (A): CB 19.726 19.726 20.154 -0.428 RESID 219 (A): H 7.795 7.795 7.301 0.494 RESID 220 (Q): N 119.702 119.702 120.109 -0.407 RESID 220 (Q): HA 5.053 5.053 5.042 0.011 RESID 220 (Q): C 175.431 175.431 174.418 1.013 RESID 220 (Q): CA 53.347 53.347 54.209 -0.862 RESID 220 (Q): CB 31.406 31.406 31.515 -0.109 RESID 220 (Q): H 7.785 7.785 7.700 0.085 RESID 221 (F): N 118.122 118.122 121.272 -3.150 RESID 221 (F): HA 4.890 4.890 4.892 -0.002 RESID 221 (F): C 175.854 175.854 175.174 0.680 RESID 221 (F): CA 57.106 57.106 56.517 0.589 RESID 221 (F): CB 44.030 44.030 43.241 0.789 RESID 221 (F): H 9.237 9.237 8.734 0.503 RESID 222 (E): N 122.100 122.100 118.860 3.240 RESID 222 (E): HA 4.221 4.221 4.262 -0.041 RESID 222 (E): C 176.880 176.880 176.524 0.356 RESID 222 (E): CA 59.536 59.536 57.580 1.956 RESID 222 (E): CB 30.727 30.727 30.178 0.548 RESID 222 (E): H 9.104 9.104 8.705 0.399 RESID 223 (T): N 101.818 101.818 110.041 -8.223 RESID 223 (T): HA 4.924 4.924 4.679 0.245 RESID 223 (T): C 174.750 174.750 174.859 -0.109 RESID 223 (T): CA 58.343 58.343 59.662 -1.319 RESID 223 (T): CB 73.230 73.230 71.530 1.700 RESID 223 (T): H 7.345 7.345 7.525 -0.180 RESID 224 (L): N 121.049 121.049 123.604 -2.555 RESID 224 (L): HA 3.641 3.641 4.273 -0.632 RESID 224 (L): C 178.340 178.340 177.546 0.794 RESID 224 (L): CA 57.040 57.040 56.940 0.100 RESID 224 (L): CB 41.998 41.998 41.535 0.463 RESID 224 (L): H 8.740 8.740 8.771 -0.031 RESID 225 (Q): N 118.131 118.131 118.714 -0.583 RESID 225 (Q): HA 3.967 3.967 3.215 0.752 RESID 225 (Q): C 178.196 178.196 177.907 0.289 RESID 225 (Q): CA 59.804 59.804 59.096 0.708 RESID 225 (Q): CB 27.997 27.997 28.327 -0.330 RESID 225 (Q): H 8.762 8.762 8.498 0.264 RESID 226 (Q): N 119.113 119.113 117.838 1.275 RESID 226 (Q): HA 3.963 3.963 3.924 0.039 RESID 226 (Q): C 177.938 177.938 178.210 -0.272 RESID 226 (Q): CA 58.794 58.794 58.023 0.771 RESID 226 (Q): CB 29.488 29.488 28.293 1.195 RESID 226 (Q): H 7.876 7.876 8.091 -0.215 RESID 227 (L): N 123.782 123.782 121.308 2.474 RESID 227 (L): HA 2.130 2.130 2.697 -0.567 RESID 227 (L): C 177.375 177.375 178.213 -0.838 RESID 227 (L): CA 59.200 59.200 57.642 1.558 RESID 227 (L): CB 41.624 41.624 41.731 -0.107 RESID 227 (L): H 7.029 7.029 7.156 -0.127 RESID 228 (V): N 119.694 119.694 118.910 0.784 RESID 228 (V): HA 2.766 2.766 3.255 -0.489 RESID 228 (V): C 178.577 178.577 178.274 0.303 RESID 228 (V): CA 66.455 66.455 66.529 -0.075 RESID 228 (V): CB 31.304 31.304 31.059 0.245 RESID 228 (V): H 7.972 7.972 7.431 0.541 RESID 229 (Q): N 119.975 119.975 116.236 3.739 RESID 229 (Q): HA 3.736 3.736 3.980 -0.244 RESID 229 (Q): C 178.367 178.367 177.314 1.053 RESID 229 (Q): CA 59.162 59.162 57.888 1.274 RESID 229 (Q): CB 28.056 28.056 28.250 -0.194 RESID 229 (Q): H 8.106 8.106 7.472 0.634 RESID 230 (H): N 118.594 118.594 118.303 0.291 RESID 230 (H): HA 4.007 4.007 4.331 -0.324 RESID 230 (H): C 177.663 177.663 177.481 0.182 RESID 230 (H): CA 60.239 60.239 58.488 1.751 RESID 230 (H): CB 30.642 30.642 30.108 0.534 RESID 230 (H): H 7.629 7.629 7.314 0.315 RESID 231 (Y): N 114.527 114.527 119.475 -4.948 RESID 231 (Y): HA 4.877 4.877 4.811 0.066 RESID 231 (Y): C 175.464 175.464 177.367 -1.903 RESID 231 (Y): CA 60.105 60.105 60.033 0.072 RESID 231 (Y): CB 37.523 37.523 37.928 -0.405 RESID 231 (Y): H 7.451 7.451 8.353 -0.902 RESID 232 (S): N 114.292 114.292 114.323 -0.031 RESID 232 (S): HA 4.834 4.834 4.525 0.309 RESID 232 (S): C 175.106 175.106 175.251 -0.145 RESID 232 (S): CA 59.868 59.868 59.103 0.764 RESID 232 (S): CB 63.342 63.342 62.642 0.701 RESID 232 (S): H 7.613 7.613 7.879 -0.266 RESID 233 (E): N 121.606 121.606 119.023 2.583 RESID 233 (E): HA 4.162 4.162 4.239 -0.077 RESID 233 (E): C 176.709 176.709 176.269 0.440 RESID 233 (E): CA 57.553 57.553 57.810 -0.257 RESID 233 (E): CB 30.558 30.558 30.592 -0.034 RESID 233 (E): H 7.257 7.257 7.731 -0.474 RESID 234 (R): N 115.876 115.876 114.782 1.094 RESID 234 (R): HA 4.222 4.222 4.407 -0.185 RESID 234 (R): C 172.677 172.677 173.504 -0.827 RESID 234 (R): CA 54.614 54.614 54.920 -0.306 RESID 234 (R): CB 31.710 31.710 31.220 0.490 RESID 234 (R): H 7.551 7.551 7.331 0.220 RESID 235 (A): N 121.840 121.840 121.408 0.432 RESID 235 (A): HA 3.863 3.863 4.658 -0.795 RESID 235 (A): C 177.987 177.987 177.096 0.891 RESID 235 (A): CA 54.768 54.768 51.897 2.871 RESID 235 (A): CB 18.026 18.026 19.201 -1.175 RESID 235 (A): H 8.388 8.388 8.382 0.006 RESID 236 (A): N 115.506 115.506 125.681 -10.175 RESID 236 (A): HA 3.977 3.977 4.360 -0.383 RESID 236 (A): C 176.713 176.713 177.232 -0.519 RESID 236 (A): CA 52.520 52.520 51.893 0.627 RESID 236 (A): CB 18.739 18.739 18.653 0.086 RESID 236 (A): H 8.231 8.231 8.813 -0.582 RESID 237 (G): N 105.045 105.045 105.393 -0.348 RESID 237 (G): C 175.737 175.737 173.910 1.827 RESID 237 (G): CA 45.199 45.199 44.813 0.386 RESID 237 (G): H 8.229 8.229 7.880 0.349 RESID 238 (L): N 119.594 119.594 119.478 0.116 RESID 238 (L): HA 4.104 4.104 4.610 -0.506 RESID 238 (L): C 176.522 176.522 176.361 0.161 RESID 238 (L): CA 54.433 54.433 53.209 1.224 RESID 238 (L): CB 42.327 42.327 44.410 -2.083 RESID 238 (L): H 8.053 8.053 7.588 0.465 RESID 239 (C): N 117.044 117.044 120.195 -3.151 RESID 239 (C): HA 4.239 4.239 4.447 -0.208 RESID 239 (C): C 173.217 173.217 174.619 -1.402 RESID 239 (C): CA 58.368 58.368 59.946 -1.578 RESID 239 (C): CB 28.708 28.708 28.143 0.565 RESID 239 (C): H 7.375 7.375 8.801 -1.426 RESID 240 (C): N 114.944 114.944 119.229 -4.285 RESID 240 (C): HA 4.441 4.441 4.615 -0.174 RESID 240 (C): C 170.418 170.418 173.708 -3.290 RESID 240 (C): CA 56.236 56.236 56.751 -0.515 RESID 240 (C): CB 29.369 29.369 30.648 -1.279 RESID 240 (C): H 7.346 7.346 7.781 -0.435 RESID 241 (R): N 117.257 117.257 121.667 -4.410 RESID 241 (R): HA 4.058 4.058 4.284 -0.226 RESID 241 (R): C 174.896 174.896 174.977 -0.081 RESID 241 (R): CA 56.031 56.031 55.024 1.007 RESID 241 (R): CB 31.439 31.439 30.755 0.684 RESID 241 (R): H 7.880 7.880 8.563 -0.683 RESID 242 (L): N 120.246 120.246 123.529 -3.283 RESID 242 (L): HA 3.902 3.902 4.505 -0.603 RESID 242 (L): C 176.637 176.637 175.239 1.398 RESID 242 (L): CA 54.528 54.528 54.127 0.401 RESID 242 (L): CB 38.338 38.338 40.322 -1.984 RESID 242 (L): H 7.667 7.667 8.857 -1.190 RESID 243 (V): N 123.817 123.817 122.758 1.059 RESID 243 (V): HA 3.936 3.936 4.495 -0.559 RESID 243 (V): CA 64.709 64.709 61.308 3.401 RESID 243 (V): CB 34.113 34.113 31.474 2.639 RESID 243 (V): H 8.345 8.345 7.750 0.595 RESID 244 (V): HA 4.922 4.922 4.577 0.345 RESID 244 (V): CA 58.000 58.000 58.858 -0.858 RESID 244 (V): CB 34.925 34.925 36.252 -1.327 RESID 245 (P): HA 3.859 3.859 4.825 -0.966 RESID 245 (P): C 176.361 176.361 175.467 0.894 RESID 245 (P): CA 61.513 61.513 61.699 -0.186 RESID 245 (P): CB 32.193 32.193 32.870 -0.677 RESID 246 (C): N 123.122 123.122 119.558 3.564 RESID 246 (C): HA 3.788 3.788 4.701 -0.913 RESID 246 (C): C 172.963 172.963 173.950 -0.987 RESID 246 (C): CA 60.225 60.225 58.663 1.562 RESID 246 (C): CB 27.792 27.792 28.575 -0.783 RESID 246 (C): H 8.277 8.277 8.234 0.043 RESID 247 (H): N 125.838 125.838 123.889 1.949 RESID 247 (H): HA 4.623 4.623 4.757 -0.134 RESID 247 (H): C 174.280 174.280 173.907 0.373 RESID 247 (H): CA 56.225 56.225 55.853 0.371 RESID 247 (H): CB 29.394 29.394 31.463 -2.070 RESID 247 (H): H 8.367 8.367 8.872 -0.505 N HA C CA CB H RESID 151 (F): 5.549 0.085 -0.595 -0.679 1.046 1.145 RESID 152 (G): -3.041 ----- 1.023 2.451 ----- -1.986 RESID 153 (K): 5.603 -0.388 -1.180 1.297 0.682 0.464 RESID 154 (L): 8.768 -0.484 0.340 0.297 0.081 -0.280 RESID 155 (G): 7.204 ----- -1.746 -1.346 ----- 0.627 RESID 156 (R): 1.586 -0.875 -0.574 1.735 0.624 0.271 RESID 157 (K): -0.891 -0.233 1.510 0.007 -0.381 0.468 RESID 158 (D): 1.257 0.068 0.852 -0.334 0.326 -0.587 RESID 159 (A): -0.117 -0.415 -0.490 0.345 -0.287 0.322 RESID 160 (E): -1.992 -0.204 -1.853 1.489 -1.247 0.367 RESID 161 (R): -1.276 -0.124 0.573 0.252 -0.016 -0.397 RESID 162 (Q): -3.544 -0.113 0.774 1.066 0.417 -0.507 RESID 163 (L): -1.794 -0.397 2.316 0.529 0.976 0.150 RESID 164 (L): 1.016 -0.248 -1.794 0.630 -1.861 0.789 RESID 165 (S): 0.779 0.151 -1.300 -1.213 0.908 -0.406 RESID 166 (F): 6.429 -0.485 0.131 1.917 -0.369 1.415 RESID 167 (G): 5.775 ----- 0.005 -0.251 ----- 0.121 RESID 168 (N): 0.033 0.233 ----- -1.345 0.886 -1.192 RESID 169 (P): ----- -0.148 0.670 -0.909 0.239 ----- RESID 170 (R): 3.537 -0.024 -0.677 0.928 0.434 0.035 RESID 171 (G): 2.651 ----- 1.181 0.942 ----- 0.801 RESID 172 (T): -0.059 0.655 0.802 0.186 -1.306 0.117 RESID 173 (F): -0.023 0.267 -0.892 -0.049 1.741 0.572 RESID 174 (L): 0.529 0.085 0.727 -0.103 0.224 0.279 RESID 175 (I): -0.292 0.942 -2.757 0.665 1.659 1.025 RESID 176 (R): -0.953 0.369 1.297 -1.246 1.074 0.410 RESID 177 (E): 0.009 -0.262 0.762 2.263 -0.996 0.188 RESID 178 (S): -2.253 0.113 1.736 -0.813 -0.336 -0.615 RESID 179 (E): 6.180 -0.046 0.369 -1.229 1.572 1.952 RESID 180 (T): -3.466 0.010 1.943 -0.088 1.837 -0.103 RESID 181 (T): 2.890 -0.089 0.120 -0.430 -0.914 0.152 RESID 182 (K): 0.828 -0.163 0.408 0.745 -0.475 -0.069 RESID 183 (G): 3.247 ----- -0.217 0.406 ----- -0.131 RESID 184 (A): -0.497 -0.071 1.062 -0.477 -1.115 0.076 RESID 185 (Y): 0.741 0.193 1.298 1.331 1.436 1.042 RESID 186 (S): 2.422 0.409 0.022 -0.023 -1.147 0.598 RESID 187 (L): 3.048 0.539 -0.439 -0.205 -0.332 1.105 RESID 188 (S): 2.828 -0.084 -1.653 0.195 1.640 0.633 RESID 189 (I): 4.117 -0.331 0.304 1.500 1.447 0.075 RESID 190 (R): 4.644 -0.141 -1.606 0.727 1.322 0.987 RESID 191 (D): 5.612 1.003 0.048 -0.737 1.109 1.477 RESID 192 (W): 0.937 -0.064 0.118 2.537 1.818 0.877 RESID 193 (D): 2.346 -0.740 -2.530 -0.844 2.398 -1.845 RESID 194 (D): -0.996 0.192 0.725 0.164 0.172 -0.602 RESID 195 (M): 3.211 -0.041 1.061 0.807 0.451 0.482 RESID 196 (K): -0.846 -0.331 0.586 -1.277 1.391 1.101 RESID 197 (G): 0.734 ----- 2.515 -0.141 ----- -0.424 RESID 198 (D): 9.924 0.154 1.086 1.026 -1.077 0.992 RESID 199 (H): -4.279 -0.149 -1.561 -0.228 -3.834 0.206 RESID 200 (V): -0.059 0.259 2.050 0.617 0.420 0.967 RESID 201 (K): -2.010 -0.223 -0.556 1.517 1.857 -0.340 RESID 202 (H): -2.994 0.445 -0.264 0.676 1.917 0.089 RESID 203 (Y): -2.413 0.361 -0.018 0.858 1.939 0.852 RESID 204 (K): 0.020 0.234 0.155 0.534 0.127 0.946 RESID 205 (I): 0.608 0.459 0.510 0.053 -0.557 1.235 RESID 206 (R): 1.510 0.009 -0.570 1.021 -1.317 0.108 RESID 207 (K): -3.959 0.403 1.092 -1.823 2.434 -0.030 RESID 208 (L): 3.957 0.188 0.028 0.077 0.085 0.154 RESID 209 (D): 2.696 -0.168 0.499 0.690 -0.639 0.149 RESID 210 (N): 2.314 -0.041 -0.199 0.154 -0.498 0.263 RESID 211 (G): 1.120 ----- -1.195 0.887 ----- -0.402 RESID 212 (G): 3.015 ----- 0.952 0.926 ----- 0.823 RESID 213 (Y): 2.446 0.248 2.429 0.672 -1.581 0.387 RESID 214 (Y): 1.413 0.004 -0.949 1.186 0.768 0.875 RESID 215 (I): 1.962 0.258 0.636 1.996 1.313 1.342 RESID 216 (T): 0.846 0.488 ----- -2.734 -1.410 1.270 RESID 217 (T): ----- -1.320 0.319 2.013 -0.201 ----- RESID 218 (R): -2.458 -0.210 0.178 1.084 -0.217 0.330 RESID 219 (A): 2.208 0.120 -2.076 -0.387 -0.428 0.494 RESID 220 (Q): -0.407 0.011 1.013 -0.862 -0.109 0.085 RESID 221 (F): -3.150 -0.002 0.680 0.589 0.789 0.503 RESID 222 (E): 3.240 -0.041 0.356 1.956 0.548 0.399 RESID 223 (T): -8.223 0.245 -0.109 -1.319 1.700 -0.180 RESID 224 (L): -2.555 -0.632 0.794 0.100 0.463 -0.031 RESID 225 (Q): -0.583 0.752 0.289 0.708 -0.330 0.264 RESID 226 (Q): 1.275 0.039 -0.272 0.771 1.195 -0.215 RESID 227 (L): 2.474 -0.567 -0.838 1.558 -0.107 -0.127 RESID 228 (V): 0.784 -0.489 0.303 -0.075 0.245 0.541 RESID 229 (Q): 3.739 -0.244 1.053 1.274 -0.194 0.634 RESID 230 (H): 0.291 -0.324 0.182 1.751 0.534 0.315 RESID 231 (Y): -4.948 0.066 -1.903 0.072 -0.405 -0.902 RESID 232 (S): -0.031 0.309 -0.145 0.764 0.701 -0.266 RESID 233 (E): 2.583 -0.077 0.440 -0.257 -0.034 -0.474 RESID 234 (R): 1.094 -0.185 -0.827 -0.306 0.490 0.220 RESID 235 (A): 0.432 -0.795 0.891 2.871 -1.175 0.006 RESID 236 (A): -10.175 -0.383 -0.519 0.627 0.086 -0.582 RESID 237 (G): -0.348 ----- 1.827 0.386 ----- 0.349 RESID 238 (L): 0.116 -0.506 0.161 1.224 -2.083 0.465 RESID 239 (C): -3.151 -0.208 -1.402 -1.578 0.565 -1.426 RESID 240 (C): -4.285 -0.174 -3.290 -0.515 -1.279 -0.435 RESID 241 (R): -4.410 -0.226 -0.081 1.007 0.684 -0.683 RESID 242 (L): -3.283 -0.603 1.398 0.401 -1.984 -1.190 RESID 243 (V): 1.059 -0.559 ----- 3.401 2.639 0.595 RESID 244 (V): ----- 0.345 ----- -0.858 -1.327 ----- RESID 245 (P): ----- -0.966 0.894 -0.186 -0.677 ----- RESID 246 (C): 3.564 -0.913 -0.987 1.562 -0.783 0.043 RESID 247 (H): 1.949 -0.134 0.373 0.371 -2.070 -0.505 DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 94 Average Difference: -0.739 +/- 3.316 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 107 Average Difference: 0.026 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 94 Average Difference: -0.087 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 98 Average Difference: -0.404 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 89 Average Difference: -0.159 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 94 Average Difference: -0.197 +/- 0.703 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.067 4.893 RESID 150 (Y): HA 5.227 5.227 4.370 0.857 RESID 150 (Y): C 175.438 175.438 175.806 -0.368 RESID 150 (Y): CA 58.736 58.736 58.189 0.547 RESID 150 (Y): CB 38.144 38.144 38.156 -0.012 RESID 150 (Y): H 7.694 7.694 8.431 -0.737 RESID 151 (F): N 128.698 128.698 124.335 4.363 RESID 151 (F): HA 4.408 4.408 4.128 0.280 RESID 151 (F): C 175.543 175.543 176.349 -0.806 RESID 151 (F): CA 57.419 57.419 58.001 -0.582 RESID 151 (F): CB 40.339 40.339 39.030 1.309 RESID 151 (F): H 9.252 9.252 8.595 0.657 RESID 152 (G): N 104.455 104.455 106.443 -1.988 RESID 152 (G): C 173.958 173.958 172.808 1.150 RESID 152 (G): CA 47.545 47.545 45.222 2.323 RESID 152 (G): H 5.553 5.553 7.742 -2.189 RESID 153 (K): N 127.586 127.586 122.362 5.224 RESID 153 (K): HA 4.209 4.209 4.541 -0.332 RESID 153 (K): C 174.488 174.488 175.450 -0.962 RESID 153 (K): CA 56.995 56.995 56.141 0.854 RESID 153 (K): CB 31.149 31.149 31.666 -0.517 RESID 153 (K): H 8.704 8.704 8.329 0.375 RESID 154 (L): N 128.976 128.976 120.125 8.851 RESID 154 (L): HA 4.400 4.400 4.847 -0.447 RESID 154 (L): C 175.738 175.738 175.256 0.482 RESID 154 (L): CA 54.836 54.836 53.900 0.936 RESID 154 (L): CB 44.584 44.584 44.322 0.262 RESID 154 (L): H 7.599 7.599 7.862 -0.263 RESID 155 (G): N 114.557 114.557 106.619 7.938 RESID 155 (G): C 173.229 173.229 175.424 -2.195 RESID 155 (G): CA 44.951 44.951 46.351 -1.400 RESID 155 (G): H 9.117 9.117 8.447 0.670 RESID 156 (R): N 121.869 121.869 120.517 1.352 RESID 156 (R): HA 3.441 3.441 4.298 -0.857 RESID 156 (R): C 177.951 177.951 178.328 -0.377 RESID 156 (R): CA 60.646 60.646 58.806 1.840 RESID 156 (R): CB 31.081 31.081 30.460 0.621 RESID 156 (R): H 8.583 8.583 8.368 0.215 RESID 157 (K): N 118.128 118.128 119.183 -1.055 RESID 157 (K): HA 3.952 3.952 4.228 -0.276 RESID 157 (K): C 179.835 179.835 178.331 1.504 RESID 157 (K): CA 59.567 59.567 58.974 0.593 RESID 157 (K): CB 31.338 31.338 31.906 -0.568 RESID 157 (K): H 8.716 8.716 8.224 0.492 RESID 158 (D): N 120.485 120.485 119.092 1.393 RESID 158 (D): HA 4.416 4.416 4.283 0.133 RESID 158 (D): C 178.566 178.566 178.185 0.381 RESID 158 (D): CA 57.221 57.221 58.325 -1.105 RESID 158 (D): CB 40.631 40.631 40.659 -0.028 RESID 158 (D): H 8.121 8.121 8.576 -0.455 RESID 159 (A): N 122.311 122.311 121.385 0.926 RESID 159 (A): HA 3.771 3.771 4.043 -0.272 RESID 159 (A): C 179.212 179.212 179.689 -0.477 RESID 159 (A): CA 55.347 55.347 55.164 0.183 RESID 159 (A): CB 18.347 18.347 18.283 0.064 RESID 159 (A): H 8.555 8.555 8.262 0.293 RESID 160 (E): N 115.994 115.994 118.141 -2.147 RESID 160 (E): HA 3.768 3.768 3.905 -0.137 RESID 160 (E): C 177.305 177.305 179.145 -1.840 RESID 160 (E): CA 60.672 60.672 59.250 1.422 RESID 160 (E): CB 28.416 28.416 29.640 -1.224 RESID 160 (E): H 8.300 8.300 8.077 0.223 RESID 161 (R): N 117.450 117.450 118.361 -0.911 RESID 161 (R): HA 3.876 3.876 4.007 -0.131 RESID 161 (R): C 179.290 179.290 178.834 0.456 RESID 161 (R): CA 59.310 59.310 59.010 0.300 RESID 161 (R): CB 29.982 29.982 30.014 -0.032 RESID 161 (R): H 7.784 7.784 8.276 -0.492 RESID 162 (Q): N 117.113 117.113 120.764 -3.651 RESID 162 (Q): HA 3.867 3.867 4.214 -0.347 RESID 162 (Q): C 179.546 179.546 178.688 0.858 RESID 162 (Q): CA 59.001 59.001 57.831 1.170 RESID 162 (Q): CB 28.535 28.535 28.314 0.221 RESID 162 (Q): H 7.816 7.816 8.341 -0.525 RESID 163 (L): N 119.516 119.516 121.033 -1.517 RESID 163 (L): HA 3.820 3.820 3.955 -0.135 RESID 163 (L): C 179.443 179.443 177.028 2.415 RESID 163 (L): CA 57.973 57.973 57.170 0.803 RESID 163 (L): CB 43.303 43.303 42.180 1.123 RESID 163 (L): H 8.251 8.251 8.510 -0.259 RESID 164 (L): N 117.732 117.732 114.751 2.981 RESID 164 (L): HA 4.204 4.204 4.367 -0.163 RESID 164 (L): C 175.694 175.694 177.411 -1.717 RESID 164 (L): CA 55.596 55.596 54.390 1.206 RESID 164 (L): CB 39.922 39.922 41.653 -1.731 RESID 164 (L): H 8.065 8.065 7.135 0.930 RESID 165 (S): N 116.327 116.327 117.492 -1.165 RESID 165 (S): HA 4.306 4.306 4.207 0.099 RESID 165 (S): C 173.599 173.599 175.524 -1.925 RESID 165 (S): CA 59.789 59.789 61.231 -1.442 RESID 165 (S): CB 64.024 64.024 63.374 0.650 RESID 165 (S): H 7.044 7.044 7.570 -0.526 RESID 166 (F): N 123.590 123.590 117.147 6.443 RESID 166 (F): HA 4.322 4.322 4.750 -0.428 RESID 166 (F): C 176.883 176.883 176.852 0.031 RESID 166 (F): CA 59.921 59.921 56.996 2.925 RESID 166 (F): CB 39.126 39.126 38.566 0.560 RESID 166 (F): H 8.551 8.551 6.568 1.983 RESID 167 (G): N 113.780 113.780 106.905 6.875 RESID 167 (G): C 174.067 174.067 174.278 -0.211 RESID 167 (G): CA 44.712 44.712 45.176 -0.464 RESID 167 (G): H 8.274 8.274 8.346 -0.072 RESID 168 (N): N 119.981 119.981 118.412 1.569 RESID 168 (N): HA 5.072 5.072 4.845 0.227 RESID 168 (N): CA 50.267 50.267 52.094 -1.827 RESID 168 (N): CB 38.625 38.625 38.599 0.026 RESID 168 (N): H 6.968 6.968 8.148 -1.180 RESID 169 (P): HA 4.495 4.495 4.633 -0.138 RESID 169 (P): C 177.812 177.812 176.316 1.496 RESID 169 (P): CA 61.606 61.606 62.499 -0.893 RESID 169 (P): CB 33.212 33.212 32.896 0.316 RESID 170 (R): N 123.256 123.256 118.890 4.366 RESID 170 (R): HA 3.827 3.827 4.053 -0.226 RESID 170 (R): C 176.996 176.996 177.326 -0.330 RESID 170 (R): CA 58.878 58.878 56.713 2.165 RESID 170 (R): CB 29.917 29.917 29.191 0.726 RESID 170 (R): H 8.706 8.706 8.482 0.224 RESID 171 (G): N 114.429 114.429 110.499 3.930 RESID 171 (G): C 176.003 176.003 174.612 1.391 RESID 171 (G): CA 45.797 45.797 44.940 0.857 RESID 171 (G): H 9.521 9.521 8.487 1.034 RESID 172 (T): N 120.873 120.873 120.918 -0.045 RESID 172 (T): HA 5.278 5.278 5.218 0.060 RESID 172 (T): C 174.172 174.172 173.656 0.516 RESID 172 (T): CA 64.712 64.712 63.959 0.752 RESID 172 (T): CB 67.854 67.854 69.232 -1.378 RESID 172 (T): H 7.842 7.842 7.486 0.356 RESID 173 (F): N 122.731 122.731 122.194 0.537 RESID 173 (F): HA 6.031 6.031 5.900 0.131 RESID 173 (F): C 172.323 172.323 172.859 -0.536 RESID 173 (F): CA 55.355 55.355 55.498 -0.143 RESID 173 (F): CB 44.674 44.674 42.782 1.892 RESID 173 (F): H 8.322 8.322 7.847 0.475 RESID 174 (L): N 114.345 114.345 113.950 0.395 RESID 174 (L): HA 4.789 4.789 4.920 -0.131 RESID 174 (L): C 174.904 174.904 174.484 0.420 RESID 174 (L): CA 54.643 54.643 54.319 0.324 RESID 174 (L): CB 45.523 45.523 45.696 -0.173 RESID 174 (L): H 8.963 8.963 9.102 -0.139 RESID 175 (I): N 119.920 119.920 119.703 0.217 RESID 175 (I): HA 5.622 5.622 4.932 0.690 RESID 175 (I): C 172.685 172.685 175.274 -2.589 RESID 175 (I): CA 60.470 60.470 59.551 0.919 RESID 175 (I): CB 40.167 40.167 39.471 0.696 RESID 175 (I): H 9.366 9.366 8.777 0.589 RESID 176 (R): N 124.071 124.071 125.597 -1.526 RESID 176 (R): HA 5.195 5.195 4.908 0.287 RESID 176 (R): C 175.314 175.314 174.241 1.073 RESID 176 (R): CA 52.515 52.515 53.685 -1.170 RESID 176 (R): CB 34.349 34.349 33.123 1.226 RESID 176 (R): H 9.102 9.102 8.767 0.335 RESID 177 (E): N 121.893 121.893 121.765 0.128 RESID 177 (E): HA 4.198 4.198 4.510 -0.312 RESID 177 (E): C 176.503 176.503 176.096 0.407 RESID 177 (E): CA 58.251 58.251 55.879 2.372 RESID 177 (E): CB 30.408 30.408 31.664 -1.256 RESID 177 (E): H 8.838 8.838 8.688 0.150 RESID 178 (S): N 115.898 115.898 118.292 -2.394 RESID 178 (S): HA 4.688 4.688 4.732 -0.044 RESID 178 (S): C 176.500 176.500 174.919 1.581 RESID 178 (S): CA 57.187 57.187 57.291 -0.104 RESID 178 (S): CB 63.865 63.865 63.241 0.624 RESID 178 (S): H 7.847 7.847 8.472 -0.625 RESID 179 (E): N 131.171 131.171 126.830 4.341 RESID 179 (E): HA 4.197 4.197 4.182 0.015 RESID 179 (E): C 178.436 178.436 177.490 0.946 RESID 179 (E): CA 58.352 58.352 58.974 -0.621 RESID 179 (E): CB 31.059 31.059 29.194 1.865 RESID 179 (E): H 10.901 10.901 9.091 1.810 RESID 180 (T): N 109.814 109.814 111.271 -1.457 RESID 180 (T): HA 4.239 4.239 4.257 -0.018 RESID 180 (T): C 175.768 175.768 174.441 1.327 RESID 180 (T): CA 63.440 63.440 63.498 -0.058 RESID 180 (T): CB 70.734 70.734 69.213 1.520 RESID 180 (T): H 8.271 8.271 7.845 0.426 RESID 181 (T): N 119.865 119.865 119.331 0.534 RESID 181 (T): HA 4.389 4.389 4.473 -0.084 RESID 181 (T): C 173.086 173.086 172.975 0.111 RESID 181 (T): CA 61.269 61.269 61.502 -0.233 RESID 181 (T): CB 70.122 70.122 70.566 -0.444 RESID 181 (T): H 7.822 7.822 7.528 0.294 RESID 182 (K): N 128.057 128.057 127.762 0.295 RESID 182 (K): HA 4.115 4.115 4.250 -0.135 RESID 182 (K): C 178.198 178.198 177.635 0.563 RESID 182 (K): CA 57.662 57.662 57.231 0.431 RESID 182 (K): CB 31.598 31.598 32.008 -0.409 RESID 182 (K): H 8.541 8.541 8.807 -0.266 RESID 183 (G): N 114.078 114.078 110.927 3.151 RESID 183 (G): C 173.097 173.097 173.440 -0.343 RESID 183 (G): CA 45.460 45.460 45.081 0.379 RESID 183 (G): H 8.795 8.795 8.886 -0.091 RESID 184 (A): N 121.093 121.093 122.935 -1.842 RESID 184 (A): HA 4.915 4.915 5.007 -0.092 RESID 184 (A): C 176.073 176.073 175.469 0.604 RESID 184 (A): CA 49.746 49.746 50.585 -0.839 RESID 184 (A): CB 20.172 20.172 20.900 -0.728 RESID 184 (A): H 7.564 7.564 7.610 -0.046 RESID 185 (Y): N 117.702 117.702 114.845 2.857 RESID 185 (Y): HA 5.180 5.180 5.223 -0.043 RESID 185 (Y): C 174.304 174.304 173.235 1.069 RESID 185 (Y): CA 57.031 57.031 56.547 0.484 RESID 185 (Y): CB 42.523 42.523 39.907 2.616 RESID 185 (Y): H 8.936 8.936 7.742 1.194 RESID 186 (S): N 116.540 116.540 114.418 2.122 RESID 186 (S): HA 5.628 5.628 5.390 0.238 RESID 186 (S): C 172.810 172.810 173.012 -0.202 RESID 186 (S): CA 56.897 56.897 57.113 -0.216 RESID 186 (S): CB 65.317 65.317 66.606 -1.288 RESID 186 (S): H 9.777 9.777 9.070 0.707 RESID 187 (L): N 129.614 129.614 126.031 3.583 RESID 187 (L): HA 5.265 5.265 4.678 0.587 RESID 187 (L): C 174.969 174.969 175.460 -0.491 RESID 187 (L): CA 53.688 53.688 54.562 -0.874 RESID 187 (L): CB 43.853 43.853 43.752 0.101 RESID 187 (L): H 9.657 9.657 8.829 0.828 RESID 188 (S): N 126.012 126.012 122.353 3.659 RESID 188 (S): HA 5.325 5.325 5.343 -0.018 RESID 188 (S): C 172.258 172.258 173.547 -1.289 RESID 188 (S): CA 58.618 58.618 57.125 1.493 RESID 188 (S): CB 65.130 65.130 63.972 1.158 RESID 188 (S): H 9.166 9.166 8.973 0.193 RESID 189 (I): N 123.475 123.475 122.110 1.365 RESID 189 (I): HA 4.813 4.813 5.300 -0.487 RESID 189 (I): C 174.311 174.311 174.104 0.207 RESID 189 (I): CA 59.760 59.760 58.277 1.483 RESID 189 (I): CB 44.034 44.034 42.241 1.793 RESID 189 (I): H 9.047 9.047 8.964 0.083 RESID 190 (R): N 127.235 127.235 124.458 2.777 RESID 190 (R): HA 4.376 4.376 4.546 -0.170 RESID 190 (R): C 172.691 172.691 174.341 -1.650 RESID 190 (R): CA 56.507 56.507 56.085 0.422 RESID 190 (R): CB 31.700 31.700 29.999 1.701 RESID 190 (R): H 9.005 9.005 8.516 0.489 RESID 191 (D): N 130.124 130.124 126.459 3.665 RESID 191 (D): HA 5.354 5.354 4.403 0.951 RESID 191 (D): C 174.454 174.454 174.582 -0.128 RESID 191 (D): CA 51.797 51.797 52.074 -0.277 RESID 191 (D): CB 45.171 45.171 43.557 1.614 RESID 191 (D): H 9.150 9.150 7.720 1.430 RESID 192 (W): N 120.960 120.960 123.546 -2.586 RESID 192 (W): HA 4.891 4.891 4.906 -0.015 RESID 192 (W): C 174.992 174.992 175.955 -0.963 RESID 192 (W): CA 57.815 57.815 55.559 2.256 RESID 192 (W): CB 33.061 33.061 31.230 1.831 RESID 192 (W): H 8.367 8.367 7.296 1.071 RESID 193 (D): N 122.767 122.767 118.254 4.513 RESID 193 (D): HA 3.870 3.870 4.502 -0.632 RESID 193 (D): C 173.852 173.852 176.507 -2.655 RESID 193 (D): CA 53.519 53.519 55.191 -1.672 RESID 193 (D): CB 43.310 43.310 41.282 2.028 RESID 193 (D): H 6.718 6.718 8.862 -2.144 RESID 194 (D): N 115.219 115.219 115.759 -0.540 RESID 194 (D): HA 3.850 3.850 3.548 0.302 RESID 194 (D): C 176.269 176.269 175.718 0.551 RESID 194 (D): CA 55.552 55.552 55.018 0.534 RESID 194 (D): CB 40.575 40.575 40.072 0.503 RESID 194 (D): H 7.862 7.862 8.145 -0.283 RESID 195 (M): N 118.867 118.867 117.271 1.596 RESID 195 (M): HA 4.367 4.367 4.377 -0.010 RESID 195 (M): C 177.608 177.608 176.946 0.662 RESID 195 (M): CA 56.737 56.737 57.778 -1.041 RESID 195 (M): CB 33.619 33.619 34.174 -0.555 RESID 195 (M): H 8.164 8.164 8.810 -0.646 RESID 196 (K): N 118.981 118.981 117.669 1.312 RESID 196 (K): HA 4.076 4.076 4.375 -0.299 RESID 196 (K): C 177.446 177.446 177.013 0.433 RESID 196 (K): CA 56.146 56.146 56.036 0.110 RESID 196 (K): CB 33.482 33.482 33.412 0.070 RESID 196 (K): H 9.193 9.193 8.594 0.599 RESID 197 (G): N 108.873 108.873 109.088 -0.215 RESID 197 (G): C 175.457 175.457 172.602 2.855 RESID 197 (G): CA 45.187 45.187 44.711 0.476 RESID 197 (G): H 7.456 7.456 8.204 -0.748 RESID 198 (D): N 127.134 127.134 115.475 11.659 RESID 198 (D): HA 5.128 5.128 5.011 0.117 RESID 198 (D): C 175.202 175.202 173.619 1.583 RESID 198 (D): CA 55.502 55.502 53.893 1.609 RESID 198 (D): CB 41.519 41.519 43.138 -1.619 RESID 198 (D): H 8.860 8.860 7.897 0.963 RESID 199 (H): N 119.757 119.757 118.769 0.988 RESID 199 (H): HA 4.730 4.730 4.740 -0.010 RESID 199 (H): C 171.030 171.030 172.785 -1.755 RESID 199 (H): CA 55.924 55.924 56.224 -0.300 RESID 199 (H): CB 29.531 29.531 33.791 -4.260 RESID 199 (H): H 8.507 8.507 8.311 0.196 RESID 200 (V): N 119.858 119.858 121.539 -1.681 RESID 200 (V): HA 4.785 4.785 4.824 -0.039 RESID 200 (V): C 175.163 175.163 173.578 1.585 RESID 200 (V): CA 60.291 60.291 60.956 -0.665 RESID 200 (V): CB 34.530 34.530 34.744 -0.214 RESID 200 (V): H 8.705 8.705 8.518 0.187 RESID 201 (K): N 125.858 125.858 129.570 -3.712 RESID 201 (K): HA 4.414 4.414 4.773 -0.359 RESID 201 (K): C 173.985 173.985 174.785 -0.800 RESID 201 (K): CA 55.461 55.461 54.285 1.176 RESID 201 (K): CB 38.261 38.261 36.087 2.174 RESID 201 (K): H 8.653 8.653 9.082 -0.429 RESID 202 (H): N 118.633 118.633 124.225 -5.592 RESID 202 (H): HA 5.677 5.677 5.851 -0.174 RESID 202 (H): C 174.457 174.457 175.398 -0.941 RESID 202 (H): CA 54.413 54.413 54.297 0.116 RESID 202 (H): CB 34.245 34.245 31.840 2.405 RESID 202 (H): H 8.506 8.506 8.655 -0.149 RESID 203 (Y): N 122.086 122.086 125.175 -3.089 RESID 203 (Y): HA 4.954 4.954 4.595 0.359 RESID 203 (Y): C 175.117 175.117 175.304 -0.187 RESID 203 (Y): CA 56.986 56.986 55.877 1.109 RESID 203 (Y): CB 41.477 41.477 38.995 2.482 RESID 203 (Y): H 9.882 9.882 9.280 0.602 RESID 204 (K): N 125.076 125.076 125.600 -0.524 RESID 204 (K): HA 4.538 4.538 4.275 0.263 RESID 204 (K): C 175.565 175.565 175.718 -0.153 RESID 204 (K): CA 56.260 56.260 55.953 0.307 RESID 204 (K): CB 32.482 32.482 31.714 0.768 RESID 204 (K): H 9.643 9.643 8.683 0.960 RESID 205 (I): N 127.477 127.477 124.790 2.687 RESID 205 (I): HA 4.400 4.400 4.058 0.342 RESID 205 (I): C 175.288 175.288 174.311 0.977 RESID 205 (I): CA 60.355 60.355 59.495 0.860 RESID 205 (I): CB 39.420 39.420 40.703 -1.282 RESID 205 (I): H 9.119 9.119 8.049 1.070 RESID 206 (R): N 126.517 126.517 125.731 0.786 RESID 206 (R): HA 4.619 4.619 4.628 -0.009 RESID 206 (R): C 173.595 173.595 173.907 -0.312 RESID 206 (R): CA 54.119 54.119 54.032 0.087 RESID 206 (R): CB 33.001 33.001 32.956 0.045 RESID 206 (R): H 8.165 8.165 7.906 0.259 RESID 207 (K): N 119.528 119.528 124.096 -4.568 RESID 207 (K): HA 4.922 4.922 4.475 0.447 RESID 207 (K): C 177.308 177.308 176.324 0.984 RESID 207 (K): CA 54.149 54.149 55.800 -1.651 RESID 207 (K): CB 35.274 35.274 32.981 2.293 RESID 207 (K): H 8.464 8.464 8.412 0.052 RESID 208 (L): N 129.722 129.722 126.812 2.910 RESID 208 (L): HA 4.435 4.435 4.421 0.014 RESID 208 (L): C 178.250 178.250 178.503 -0.253 RESID 208 (L): CA 54.456 54.456 54.874 -0.418 RESID 208 (L): CB 43.001 43.001 43.032 -0.031 RESID 208 (L): H 8.645 8.645 8.700 -0.055 RESID 209 (D): N 124.604 124.604 122.930 1.674 RESID 209 (D): HA 4.272 4.272 4.462 -0.190 RESID 209 (D): C 176.929 176.929 176.640 0.289 RESID 209 (D): CA 56.874 56.874 56.257 0.617 RESID 209 (D): CB 40.172 40.172 40.817 -0.645 RESID 209 (D): H 8.824 8.824 8.891 -0.067 RESID 210 (N): N 116.327 116.327 114.102 2.225 RESID 210 (N): HA 4.643 4.643 4.688 -0.045 RESID 210 (N): C 174.877 174.877 175.318 -0.441 RESID 210 (N): CA 52.879 52.879 52.838 0.041 RESID 210 (N): CB 37.939 37.939 38.514 -0.575 RESID 210 (N): H 8.341 8.341 8.200 0.141 RESID 211 (G): N 107.738 107.738 106.816 0.922 RESID 211 (G): C 172.971 172.971 174.604 -1.633 RESID 211 (G): CA 45.442 45.442 44.805 0.637 RESID 211 (G): H 7.485 7.485 8.020 -0.535 RESID 212 (G): N 109.568 109.568 108.368 1.200 RESID 212 (G): C 173.174 173.174 172.516 0.658 RESID 212 (G): CA 44.363 44.363 43.836 0.527 RESID 212 (G): H 8.177 8.177 7.339 0.838 RESID 213 (Y): N 117.910 117.910 115.295 2.615 RESID 213 (Y): HA 5.575 5.575 5.304 0.271 RESID 213 (Y): C 177.165 177.165 174.683 2.482 RESID 213 (Y): CA 57.685 57.685 56.934 0.751 RESID 213 (Y): CB 41.612 41.612 43.285 -1.673 RESID 213 (Y): H 9.351 9.351 8.650 0.701 RESID 214 (Y): N 116.298 116.298 115.472 0.826 RESID 214 (Y): HA 5.245 5.245 5.261 -0.016 RESID 214 (Y): C 172.594 172.594 173.862 -1.268 RESID 214 (Y): CA 57.892 57.892 56.985 0.907 RESID 214 (Y): CB 41.156 41.156 40.088 1.068 RESID 214 (Y): H 9.170 9.170 8.282 0.888 RESID 215 (I): N 120.631 120.631 122.144 -1.513 RESID 215 (I): HA 4.463 4.463 4.140 0.323 RESID 215 (I): C 176.853 176.853 176.469 0.384 RESID 215 (I): CA 63.389 63.389 62.590 0.799 RESID 215 (I): CB 40.382 40.382 38.650 1.732 RESID 215 (I): H 9.794 9.794 8.848 0.946 RESID 216 (T): N 114.647 114.647 112.399 2.248 RESID 216 (T): HA 5.135 5.135 4.800 0.335 RESID 216 (T): CA 58.086 58.086 59.838 -1.752 RESID 216 (T): CB 69.977 69.977 71.142 -1.165 RESID 216 (T): H 8.851 8.851 7.569 1.282 RESID 217 (T): HA 3.337 3.337 4.300 -0.963 RESID 217 (T): C 175.574 175.574 175.427 0.147 RESID 217 (T): CA 64.861 64.861 64.036 0.825 RESID 217 (T): CB 68.837 68.837 68.739 0.098 RESID 218 (R): N 118.089 118.089 120.199 -2.110 RESID 218 (R): HA 4.099 4.099 4.270 -0.171 RESID 218 (R): C 175.508 175.508 175.744 -0.236 RESID 218 (R): CA 57.080 57.080 56.566 0.514 RESID 218 (R): CB 30.414 30.414 30.900 -0.486 RESID 218 (R): H 7.845 7.845 7.532 0.313 RESID 219 (A): N 124.301 124.301 122.403 1.898 RESID 219 (A): HA 4.329 4.329 4.304 0.025 RESID 219 (A): C 172.715 172.715 174.628 -1.913 RESID 219 (A): CA 51.826 51.826 51.724 0.102 RESID 219 (A): CB 19.726 19.726 20.244 -0.518 RESID 219 (A): H 7.795 7.795 7.319 0.476 RESID 220 (Q): N 119.702 119.702 120.044 -0.342 RESID 220 (Q): HA 5.053 5.053 5.037 0.016 RESID 220 (Q): C 175.431 175.431 173.695 1.736 RESID 220 (Q): CA 53.347 53.347 54.153 -0.806 RESID 220 (Q): CB 31.406 31.406 31.298 0.108 RESID 220 (Q): H 7.785 7.785 7.613 0.172 RESID 221 (F): N 118.122 118.122 121.362 -3.240 RESID 221 (F): HA 4.890 4.890 4.941 -0.051 RESID 221 (F): C 175.854 175.854 175.448 0.406 RESID 221 (F): CA 57.106 57.106 56.281 0.825 RESID 221 (F): CB 44.030 44.030 43.345 0.685 RESID 221 (F): H 9.237 9.237 9.069 0.168 RESID 222 (E): N 122.100 122.100 118.780 3.320 RESID 222 (E): HA 4.221 4.221 4.391 -0.170 RESID 222 (E): C 176.880 176.880 176.591 0.289 RESID 222 (E): CA 59.536 59.536 57.132 2.404 RESID 222 (E): CB 30.727 30.727 30.517 0.210 RESID 222 (E): H 9.104 9.104 8.772 0.332 RESID 223 (T): N 101.818 101.818 109.407 -7.589 RESID 223 (T): HA 4.924 4.924 4.901 0.023 RESID 223 (T): C 174.750 174.750 174.600 0.150 RESID 223 (T): CA 58.343 58.343 59.316 -0.973 RESID 223 (T): CB 73.230 73.230 71.951 1.279 RESID 223 (T): H 7.345 7.345 7.568 -0.223 RESID 224 (L): N 121.049 121.049 125.046 -3.997 RESID 224 (L): HA 3.641 3.641 4.017 -0.376 RESID 224 (L): C 178.340 178.340 178.377 -0.037 RESID 224 (L): CA 57.040 57.040 57.668 -0.628 RESID 224 (L): CB 41.998 41.998 41.787 0.211 RESID 224 (L): H 8.740 8.740 9.003 -0.263 RESID 225 (Q): N 118.131 118.131 118.915 -0.784 RESID 225 (Q): HA 3.967 3.967 3.274 0.693 RESID 225 (Q): C 178.196 178.196 178.003 0.193 RESID 225 (Q): CA 59.804 59.804 58.882 0.922 RESID 225 (Q): CB 27.997 27.997 28.398 -0.401 RESID 225 (Q): H 8.762 8.762 8.468 0.294 RESID 226 (Q): N 119.113 119.113 117.886 1.227 RESID 226 (Q): HA 3.963 3.963 3.962 0.001 RESID 226 (Q): C 177.938 177.938 178.348 -0.410 RESID 226 (Q): CA 58.794 58.794 57.956 0.838 RESID 226 (Q): CB 29.488 29.488 28.366 1.122 RESID 226 (Q): H 7.876 7.876 8.087 -0.211 RESID 227 (L): N 123.782 123.782 121.324 2.458 RESID 227 (L): HA 2.130 2.130 2.610 -0.480 RESID 227 (L): C 177.375 177.375 178.297 -0.922 RESID 227 (L): CA 59.200 59.200 57.575 1.625 RESID 227 (L): CB 41.624 41.624 41.832 -0.208 RESID 227 (L): H 7.029 7.029 7.527 -0.498 RESID 228 (V): N 119.694 119.694 118.476 1.218 RESID 228 (V): HA 2.766 2.766 3.334 -0.568 RESID 228 (V): C 178.577 178.577 178.471 0.106 RESID 228 (V): CA 66.455 66.455 66.187 0.268 RESID 228 (V): CB 31.304 31.304 30.770 0.534 RESID 228 (V): H 7.972 7.972 7.686 0.286 RESID 229 (Q): N 119.975 119.975 115.886 4.089 RESID 229 (Q): HA 3.736 3.736 3.944 -0.208 RESID 229 (Q): C 178.367 178.367 178.080 0.287 RESID 229 (Q): CA 59.162 59.162 58.198 0.964 RESID 229 (Q): CB 28.056 28.056 27.968 0.088 RESID 229 (Q): H 8.106 8.106 7.811 0.295 RESID 230 (H): N 118.594 118.594 120.089 -1.495 RESID 230 (H): HA 4.007 4.007 4.473 -0.466 RESID 230 (H): C 177.663 177.663 177.276 0.387 RESID 230 (H): CA 60.239 60.239 58.893 1.346 RESID 230 (H): CB 30.642 30.642 29.791 0.851 RESID 230 (H): H 7.629 7.629 7.309 0.320 RESID 231 (Y): N 114.527 114.527 118.562 -4.035 RESID 231 (Y): HA 4.877 4.877 4.920 -0.043 RESID 231 (Y): C 175.464 175.464 178.238 -2.774 RESID 231 (Y): CA 60.105 60.105 59.905 0.200 RESID 231 (Y): CB 37.523 37.523 37.883 -0.360 RESID 231 (Y): H 7.451 7.451 7.833 -0.382 RESID 232 (S): N 114.292 114.292 115.225 -0.933 RESID 232 (S): HA 4.834 4.834 4.384 0.450 RESID 232 (S): C 175.106 175.106 176.152 -1.046 RESID 232 (S): CA 59.868 59.868 60.221 -0.353 RESID 232 (S): CB 63.342 63.342 62.822 0.520 RESID 232 (S): H 7.613 7.613 7.875 -0.262 RESID 233 (E): N 121.606 121.606 119.464 2.142 RESID 233 (E): HA 4.162 4.162 4.128 0.034 RESID 233 (E): C 176.709 176.709 176.626 0.083 RESID 233 (E): CA 57.553 57.553 58.589 -1.036 RESID 233 (E): CB 30.558 30.558 30.512 0.046 RESID 233 (E): H 7.257 7.257 7.593 -0.336 RESID 234 (R): N 115.876 115.876 114.348 1.528 RESID 234 (R): HA 4.222 4.222 4.542 -0.320 RESID 234 (R): C 172.677 172.677 173.325 -0.648 RESID 234 (R): CA 54.614 54.614 54.823 -0.209 RESID 234 (R): CB 31.710 31.710 32.004 -0.294 RESID 234 (R): H 7.551 7.551 7.564 -0.013 RESID 235 (A): N 121.840 121.840 121.108 0.732 RESID 235 (A): HA 3.863 3.863 4.690 -0.827 RESID 235 (A): C 177.987 177.987 176.713 1.274 RESID 235 (A): CA 54.768 54.768 51.649 3.119 RESID 235 (A): CB 18.026 18.026 19.556 -1.530 RESID 235 (A): H 8.388 8.388 8.447 -0.059 RESID 236 (A): N 115.506 115.506 125.560 -10.054 RESID 236 (A): HA 3.977 3.977 4.522 -0.545 RESID 236 (A): C 176.713 176.713 177.356 -0.643 RESID 236 (A): CA 52.520 52.520 51.717 0.803 RESID 236 (A): CB 18.739 18.739 18.786 -0.047 RESID 236 (A): H 8.231 8.231 8.929 -0.698 RESID 237 (G): N 105.045 105.045 106.090 -1.045 RESID 237 (G): C 175.737 175.737 173.786 1.951 RESID 237 (G): CA 45.199 45.199 45.007 0.192 RESID 237 (G): H 8.229 8.229 7.893 0.336 RESID 238 (L): N 119.594 119.594 119.018 0.576 RESID 238 (L): HA 4.104 4.104 4.986 -0.882 RESID 238 (L): C 176.522 176.522 176.839 -0.317 RESID 238 (L): CA 54.433 54.433 52.954 1.479 RESID 238 (L): CB 42.327 42.327 44.690 -2.363 RESID 238 (L): H 8.053 8.053 7.557 0.496 RESID 239 (C): N 117.044 117.044 119.450 -2.406 RESID 239 (C): HA 4.239 4.239 4.300 -0.061 RESID 239 (C): C 173.217 173.217 174.709 -1.492 RESID 239 (C): CA 58.368 58.368 60.405 -2.037 RESID 239 (C): CB 28.708 28.708 27.476 1.232 RESID 239 (C): H 7.375 7.375 8.760 -1.385 RESID 240 (C): N 114.944 114.944 115.276 -0.332 RESID 240 (C): HA 4.441 4.441 4.689 -0.248 RESID 240 (C): C 170.418 170.418 173.394 -2.976 RESID 240 (C): CA 56.236 56.236 56.632 -0.396 RESID 240 (C): CB 29.369 29.369 30.985 -1.616 RESID 240 (C): H 7.346 7.346 7.532 -0.186 RESID 241 (R): N 117.257 117.257 120.389 -3.132 RESID 241 (R): HA 4.058 4.058 4.251 -0.193 RESID 241 (R): C 174.896 174.896 175.488 -0.592 RESID 241 (R): CA 56.031 56.031 55.468 0.563 RESID 241 (R): CB 31.439 31.439 31.119 0.320 RESID 241 (R): H 7.880 7.880 8.304 -0.424 RESID 242 (L): N 120.246 120.246 122.901 -2.655 RESID 242 (L): HA 3.902 3.902 4.564 -0.662 RESID 242 (L): C 176.637 176.637 177.118 -0.481 RESID 242 (L): CA 54.528 54.528 54.341 0.187 RESID 242 (L): CB 38.338 38.338 39.599 -1.262 RESID 242 (L): H 7.667 7.667 8.807 -1.140 RESID 243 (V): N 123.817 123.817 120.795 3.022 RESID 243 (V): HA 3.936 3.936 4.282 -0.346 RESID 243 (V): CA 64.709 64.709 63.534 1.175 RESID 243 (V): CB 34.113 34.113 32.803 1.310 RESID 243 (V): H 8.345 8.345 8.158 0.187 RESID 244 (V): HA 4.922 4.922 4.855 0.067 RESID 244 (V): CA 58.000 58.000 58.575 -0.575 RESID 244 (V): CB 34.925 34.925 33.867 1.058 RESID 245 (P): HA 3.859 3.859 4.490 -0.631 RESID 245 (P): C 176.361 176.361 176.267 0.094 RESID 245 (P): CA 61.513 61.513 61.557 -0.044 RESID 245 (P): CB 32.193 32.193 33.569 -1.376 RESID 246 (C): N 123.122 123.122 119.520 3.602 RESID 246 (C): HA 3.788 3.788 4.741 -0.953 RESID 246 (C): C 172.963 172.963 174.126 -1.163 RESID 246 (C): CA 60.225 60.225 58.035 2.190 RESID 246 (C): CB 27.792 27.792 28.087 -0.295 RESID 246 (C): H 8.277 8.277 8.332 -0.055 RESID 247 (H): N 125.838 125.838 123.024 2.814 RESID 247 (H): HA 4.623 4.623 4.822 -0.199 RESID 247 (H): C 174.280 174.280 173.213 1.067 RESID 247 (H): CA 56.225 56.225 55.089 1.136 RESID 247 (H): CB 29.394 29.394 31.880 -2.486 RESID 247 (H): H 8.367 8.367 8.057 0.310 N HA C CA CB H RESID 151 (F): 4.363 0.280 -0.806 -0.582 1.309 0.657 RESID 152 (G): -1.988 ----- 1.150 2.323 ----- -2.189 RESID 153 (K): 5.224 -0.332 -0.962 0.854 -0.517 0.375 RESID 154 (L): 8.851 -0.447 0.482 0.936 0.262 -0.263 RESID 155 (G): 7.938 ----- -2.195 -1.400 ----- 0.670 RESID 156 (R): 1.352 -0.857 -0.377 1.840 0.621 0.215 RESID 157 (K): -1.055 -0.276 1.504 0.593 -0.568 0.492 RESID 158 (D): 1.393 0.133 0.381 -1.105 -0.028 -0.455 RESID 159 (A): 0.926 -0.272 -0.477 0.183 0.064 0.293 RESID 160 (E): -2.147 -0.137 -1.840 1.422 -1.224 0.223 RESID 161 (R): -0.911 -0.131 0.456 0.300 -0.032 -0.492 RESID 162 (Q): -3.651 -0.347 0.858 1.170 0.221 -0.525 RESID 163 (L): -1.517 -0.135 2.415 0.803 1.123 -0.259 RESID 164 (L): 2.981 -0.163 -1.717 1.206 -1.731 0.930 RESID 165 (S): -1.165 0.099 -1.925 -1.442 0.650 -0.526 RESID 166 (F): 6.443 -0.428 0.031 2.925 0.560 1.983 RESID 167 (G): 6.875 ----- -0.211 -0.464 ----- -0.072 RESID 168 (N): 1.569 0.227 ----- -1.827 0.026 -1.180 RESID 169 (P): ----- -0.138 1.496 -0.893 0.316 ----- RESID 170 (R): 4.366 -0.226 -0.330 2.165 0.726 0.224 RESID 171 (G): 3.930 ----- 1.391 0.857 ----- 1.034 RESID 172 (T): -0.045 0.060 0.516 0.752 -1.378 0.356 RESID 173 (F): 0.537 0.131 -0.536 -0.143 1.892 0.475 RESID 174 (L): 0.395 -0.131 0.420 0.324 -0.173 -0.139 RESID 175 (I): 0.217 0.690 -2.589 0.919 0.696 0.589 RESID 176 (R): -1.526 0.287 1.073 -1.170 1.226 0.335 RESID 177 (E): 0.128 -0.312 0.407 2.372 -1.256 0.150 RESID 178 (S): -2.394 -0.044 1.581 -0.104 0.624 -0.625 RESID 179 (E): 4.341 0.015 0.946 -0.621 1.865 1.810 RESID 180 (T): -1.457 -0.018 1.327 -0.058 1.520 0.426 RESID 181 (T): 0.534 -0.084 0.111 -0.233 -0.444 0.294 RESID 182 (K): 0.295 -0.135 0.563 0.431 -0.409 -0.266 RESID 183 (G): 3.151 ----- -0.343 0.379 ----- -0.091 RESID 184 (A): -1.842 -0.092 0.604 -0.839 -0.728 -0.046 RESID 185 (Y): 2.857 -0.043 1.069 0.484 2.616 1.194 RESID 186 (S): 2.122 0.238 -0.202 -0.216 -1.288 0.707 RESID 187 (L): 3.583 0.587 -0.491 -0.874 0.101 0.828 RESID 188 (S): 3.659 -0.018 -1.289 1.493 1.158 0.193 RESID 189 (I): 1.365 -0.487 0.207 1.483 1.793 0.083 RESID 190 (R): 2.777 -0.170 -1.650 0.422 1.701 0.489 RESID 191 (D): 3.665 0.951 -0.128 -0.277 1.614 1.430 RESID 192 (W): -2.586 -0.015 -0.963 2.256 1.831 1.071 RESID 193 (D): 4.513 -0.632 -2.655 -1.672 2.028 -2.144 RESID 194 (D): -0.540 0.302 0.551 0.534 0.503 -0.283 RESID 195 (M): 1.596 -0.010 0.662 -1.041 -0.555 -0.646 RESID 196 (K): 1.312 -0.299 0.433 0.110 0.070 0.599 RESID 197 (G): -0.215 ----- 2.855 0.476 ----- -0.748 RESID 198 (D): 11.659 0.117 1.583 1.609 -1.619 0.963 RESID 199 (H): 0.988 -0.010 -1.755 -0.300 -4.260 0.196 RESID 200 (V): -1.681 -0.039 1.585 -0.665 -0.214 0.187 RESID 201 (K): -3.712 -0.359 -0.800 1.176 2.174 -0.429 RESID 202 (H): -5.592 -0.174 -0.941 0.116 2.405 -0.149 RESID 203 (Y): -3.089 0.359 -0.187 1.109 2.482 0.602 RESID 204 (K): -0.524 0.263 -0.153 0.307 0.768 0.960 RESID 205 (I): 2.687 0.342 0.977 0.860 -1.282 1.070 RESID 206 (R): 0.786 -0.009 -0.312 0.087 0.045 0.259 RESID 207 (K): -4.568 0.447 0.984 -1.651 2.293 0.052 RESID 208 (L): 2.910 0.014 -0.253 -0.418 -0.031 -0.055 RESID 209 (D): 1.674 -0.190 0.289 0.617 -0.645 -0.067 RESID 210 (N): 2.225 -0.045 -0.441 0.041 -0.575 0.141 RESID 211 (G): 0.922 ----- -1.633 0.637 ----- -0.535 RESID 212 (G): 1.200 ----- 0.658 0.527 ----- 0.838 RESID 213 (Y): 2.615 0.271 2.482 0.751 -1.673 0.701 RESID 214 (Y): 0.826 -0.016 -1.268 0.907 1.068 0.888 RESID 215 (I): -1.513 0.323 0.384 0.799 1.732 0.946 RESID 216 (T): 2.248 0.335 ----- -1.752 -1.165 1.282 RESID 217 (T): ----- -0.963 0.147 0.825 0.098 ----- RESID 218 (R): -2.110 -0.171 -0.236 0.514 -0.486 0.313 RESID 219 (A): 1.898 0.025 -1.913 0.102 -0.518 0.476 RESID 220 (Q): -0.342 0.016 1.736 -0.806 0.108 0.172 RESID 221 (F): -3.240 -0.051 0.406 0.825 0.685 0.168 RESID 222 (E): 3.320 -0.170 0.289 2.404 0.210 0.332 RESID 223 (T): -7.589 0.023 0.150 -0.973 1.279 -0.223 RESID 224 (L): -3.997 -0.376 -0.037 -0.628 0.211 -0.263 RESID 225 (Q): -0.784 0.693 0.193 0.922 -0.401 0.294 RESID 226 (Q): 1.227 0.001 -0.410 0.838 1.122 -0.211 RESID 227 (L): 2.458 -0.480 -0.922 1.625 -0.208 -0.498 RESID 228 (V): 1.218 -0.568 0.106 0.268 0.534 0.286 RESID 229 (Q): 4.089 -0.208 0.287 0.964 0.088 0.295 RESID 230 (H): -1.495 -0.466 0.387 1.346 0.851 0.320 RESID 231 (Y): -4.035 -0.043 -2.774 0.200 -0.360 -0.382 RESID 232 (S): -0.933 0.450 -1.046 -0.353 0.520 -0.262 RESID 233 (E): 2.142 0.034 0.083 -1.036 0.046 -0.336 RESID 234 (R): 1.528 -0.320 -0.648 -0.209 -0.294 -0.013 RESID 235 (A): 0.732 -0.827 1.274 3.119 -1.530 -0.059 RESID 236 (A): -10.054 -0.545 -0.643 0.803 -0.047 -0.698 RESID 237 (G): -1.045 ----- 1.951 0.192 ----- 0.336 RESID 238 (L): 0.576 -0.882 -0.317 1.479 -2.363 0.496 RESID 239 (C): -2.406 -0.061 -1.492 -2.037 1.232 -1.385 RESID 240 (C): -0.332 -0.248 -2.976 -0.396 -1.616 -0.186 RESID 241 (R): -3.132 -0.193 -0.592 0.563 0.320 -0.424 RESID 242 (L): -2.655 -0.662 -0.481 0.187 -1.262 -1.140 RESID 243 (V): 3.022 -0.346 ----- 1.175 1.310 0.187 RESID 244 (V): ----- 0.067 ----- -0.575 1.058 ----- RESID 245 (P): ----- -0.631 0.094 -0.044 -1.376 ----- RESID 246 (C): 3.602 -0.953 -1.163 2.190 -0.295 -0.055 RESID 247 (H): 2.814 -0.199 1.067 1.136 -2.486 0.310 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 94 Average Difference: -0.741 +/- 3.331 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 107 Average Difference: 0.062 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 94 Average Difference: 0.052 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 98 Average Difference: -0.357 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 89 Average Difference: -0.165 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 94 Average Difference: -0.129 +/- 0.697 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.520 4.440 RESID 150 (Y): HA 5.227 5.227 4.479 0.748 RESID 150 (Y): C 175.438 175.438 175.407 0.031 RESID 150 (Y): CA 58.736 58.736 57.846 0.889 RESID 150 (Y): CB 38.144 38.144 38.149 -0.005 RESID 150 (Y): H 7.694 7.694 8.504 -0.810 RESID 151 (F): N 128.698 128.698 122.818 5.880 RESID 151 (F): HA 4.408 4.408 4.265 0.143 RESID 151 (F): C 175.543 175.543 175.985 -0.442 RESID 151 (F): CA 57.419 57.419 57.806 -0.387 RESID 151 (F): CB 40.339 40.339 39.539 0.800 RESID 151 (F): H 9.252 9.252 8.741 0.511 RESID 152 (G): N 104.455 104.455 107.575 -3.120 RESID 152 (G): C 173.958 173.958 172.357 1.601 RESID 152 (G): CA 47.545 47.545 44.974 2.571 RESID 152 (G): H 5.553 5.553 7.564 -2.011 RESID 153 (K): N 127.586 127.586 121.255 6.331 RESID 153 (K): HA 4.209 4.209 4.583 -0.374 RESID 153 (K): C 174.488 174.488 175.744 -1.256 RESID 153 (K): CA 56.995 56.995 55.902 1.093 RESID 153 (K): CB 31.149 31.149 31.985 -0.836 RESID 153 (K): H 8.704 8.704 8.311 0.393 RESID 154 (L): N 128.976 128.976 121.310 7.666 RESID 154 (L): HA 4.400 4.400 4.808 -0.408 RESID 154 (L): C 175.738 175.738 175.344 0.394 RESID 154 (L): CA 54.836 54.836 54.125 0.711 RESID 154 (L): CB 44.584 44.584 44.519 0.065 RESID 154 (L): H 7.599 7.599 8.038 -0.439 RESID 155 (G): N 114.557 114.557 106.996 7.561 RESID 155 (G): C 173.229 173.229 175.306 -2.077 RESID 155 (G): CA 44.951 44.951 46.453 -1.502 RESID 155 (G): H 9.117 9.117 8.495 0.622 RESID 156 (R): N 121.869 121.869 120.577 1.292 RESID 156 (R): HA 3.441 3.441 4.490 -1.049 RESID 156 (R): C 177.951 177.951 178.632 -0.681 RESID 156 (R): CA 60.646 60.646 58.793 1.853 RESID 156 (R): CB 31.081 31.081 30.439 0.642 RESID 156 (R): H 8.583 8.583 8.382 0.201 RESID 157 (K): N 118.128 118.128 119.086 -0.958 RESID 157 (K): HA 3.952 3.952 4.190 -0.238 RESID 157 (K): C 179.835 179.835 178.675 1.160 RESID 157 (K): CA 59.567 59.567 59.575 -0.008 RESID 157 (K): CB 31.338 31.338 31.816 -0.478 RESID 157 (K): H 8.716 8.716 8.219 0.497 RESID 158 (D): N 120.485 120.485 118.736 1.749 RESID 158 (D): HA 4.416 4.416 4.365 0.051 RESID 158 (D): C 178.566 178.566 177.500 1.066 RESID 158 (D): CA 57.221 57.221 57.616 -0.395 RESID 158 (D): CB 40.631 40.631 40.310 0.321 RESID 158 (D): H 8.121 8.121 8.638 -0.517 RESID 159 (A): N 122.311 122.311 121.712 0.599 RESID 159 (A): HA 3.771 3.771 4.110 -0.339 RESID 159 (A): C 179.212 179.212 179.558 -0.346 RESID 159 (A): CA 55.347 55.347 54.877 0.470 RESID 159 (A): CB 18.347 18.347 18.667 -0.320 RESID 159 (A): H 8.555 8.555 8.148 0.407 RESID 160 (E): N 115.994 115.994 117.890 -1.896 RESID 160 (E): HA 3.768 3.768 3.956 -0.188 RESID 160 (E): C 177.305 177.305 179.163 -1.858 RESID 160 (E): CA 60.672 60.672 59.232 1.440 RESID 160 (E): CB 28.416 28.416 29.566 -1.150 RESID 160 (E): H 8.300 8.300 7.867 0.433 RESID 161 (R): N 117.450 117.450 118.079 -0.629 RESID 161 (R): HA 3.876 3.876 4.109 -0.233 RESID 161 (R): C 179.290 179.290 178.308 0.982 RESID 161 (R): CA 59.310 59.310 58.594 0.716 RESID 161 (R): CB 29.982 29.982 30.119 -0.137 RESID 161 (R): H 7.784 7.784 7.693 0.091 RESID 162 (Q): N 117.113 117.113 118.747 -1.634 RESID 162 (Q): HA 3.867 3.867 4.137 -0.270 RESID 162 (Q): C 179.546 179.546 177.567 1.979 RESID 162 (Q): CA 59.001 59.001 57.879 1.122 RESID 162 (Q): CB 28.535 28.535 28.702 -0.167 RESID 162 (Q): H 7.816 7.816 7.988 -0.172 RESID 163 (L): N 119.516 119.516 119.566 -0.050 RESID 163 (L): HA 3.820 3.820 3.959 -0.139 RESID 163 (L): C 179.443 179.443 176.640 2.803 RESID 163 (L): CA 57.973 57.973 57.178 0.795 RESID 163 (L): CB 43.303 43.303 42.125 1.178 RESID 163 (L): H 8.251 8.251 8.148 0.103 RESID 164 (L): N 117.732 117.732 112.910 4.822 RESID 164 (L): HA 4.204 4.204 4.387 -0.183 RESID 164 (L): C 175.694 175.694 177.374 -1.680 RESID 164 (L): CA 55.596 55.596 53.915 1.681 RESID 164 (L): CB 39.922 39.922 42.058 -2.136 RESID 164 (L): H 8.065 8.065 7.163 0.902 RESID 165 (S): N 116.327 116.327 116.750 -0.423 RESID 165 (S): HA 4.306 4.306 4.210 0.096 RESID 165 (S): C 173.599 173.599 175.735 -2.136 RESID 165 (S): CA 59.789 59.789 61.081 -1.292 RESID 165 (S): CB 64.024 64.024 63.367 0.657 RESID 165 (S): H 7.044 7.044 7.291 -0.247 RESID 166 (F): N 123.590 123.590 117.877 5.713 RESID 166 (F): HA 4.322 4.322 4.771 -0.449 RESID 166 (F): C 176.883 176.883 176.759 0.124 RESID 166 (F): CA 59.921 59.921 57.121 2.800 RESID 166 (F): CB 39.126 39.126 38.868 0.258 RESID 166 (F): H 8.551 8.551 6.700 1.851 RESID 167 (G): N 113.780 113.780 106.894 6.886 RESID 167 (G): C 174.067 174.067 174.443 -0.376 RESID 167 (G): CA 44.712 44.712 44.950 -0.238 RESID 167 (G): H 8.274 8.274 8.366 -0.092 RESID 168 (N): N 119.981 119.981 118.895 1.086 RESID 168 (N): HA 5.072 5.072 4.778 0.294 RESID 168 (N): CA 50.267 50.267 52.134 -1.867 RESID 168 (N): CB 38.625 38.625 38.118 0.507 RESID 168 (N): H 6.968 6.968 8.250 -1.282 RESID 169 (P): HA 4.495 4.495 4.607 -0.112 RESID 169 (P): C 177.812 177.812 176.669 1.143 RESID 169 (P): CA 61.606 61.606 62.926 -1.320 RESID 169 (P): CB 33.212 33.212 32.705 0.507 RESID 170 (R): N 123.256 123.256 120.442 2.814 RESID 170 (R): HA 3.827 3.827 4.066 -0.239 RESID 170 (R): C 176.996 176.996 177.272 -0.276 RESID 170 (R): CA 58.878 58.878 56.589 2.289 RESID 170 (R): CB 29.917 29.917 29.389 0.528 RESID 170 (R): H 8.706 8.706 8.388 0.318 RESID 171 (G): N 114.429 114.429 110.520 3.909 RESID 171 (G): C 176.003 176.003 174.381 1.622 RESID 171 (G): CA 45.797 45.797 44.922 0.875 RESID 171 (G): H 9.521 9.521 8.736 0.785 RESID 172 (T): N 120.873 120.873 119.633 1.240 RESID 172 (T): HA 5.278 5.278 4.631 0.647 RESID 172 (T): C 174.172 174.172 173.318 0.854 RESID 172 (T): CA 64.712 64.712 63.998 0.714 RESID 172 (T): CB 67.854 67.854 69.314 -1.460 RESID 172 (T): H 7.842 7.842 7.517 0.325 RESID 173 (F): N 122.731 122.731 122.501 0.230 RESID 173 (F): HA 6.031 6.031 6.056 -0.025 RESID 173 (F): C 172.323 172.323 173.678 -1.355 RESID 173 (F): CA 55.355 55.355 55.205 0.150 RESID 173 (F): CB 44.674 44.674 43.116 1.558 RESID 173 (F): H 8.322 8.322 7.841 0.481 RESID 174 (L): N 114.345 114.345 113.849 0.496 RESID 174 (L): HA 4.789 4.789 5.095 -0.306 RESID 174 (L): C 174.904 174.904 174.564 0.340 RESID 174 (L): CA 54.643 54.643 54.687 -0.044 RESID 174 (L): CB 45.523 45.523 45.585 -0.062 RESID 174 (L): H 8.963 8.963 8.460 0.503 RESID 175 (I): N 119.920 119.920 120.288 -0.368 RESID 175 (I): HA 5.622 5.622 5.212 0.410 RESID 175 (I): C 172.685 172.685 175.529 -2.844 RESID 175 (I): CA 60.470 60.470 59.761 0.709 RESID 175 (I): CB 40.167 40.167 39.273 0.894 RESID 175 (I): H 9.366 9.366 8.973 0.393 RESID 176 (R): N 124.071 124.071 126.839 -2.768 RESID 176 (R): HA 5.195 5.195 4.923 0.272 RESID 176 (R): C 175.314 175.314 174.537 0.777 RESID 176 (R): CA 52.515 52.515 53.672 -1.157 RESID 176 (R): CB 34.349 34.349 32.666 1.683 RESID 176 (R): H 9.102 9.102 8.978 0.124 RESID 177 (E): N 121.893 121.893 121.979 -0.086 RESID 177 (E): HA 4.198 4.198 4.398 -0.200 RESID 177 (E): C 176.503 176.503 176.487 0.016 RESID 177 (E): CA 58.251 58.251 56.071 2.180 RESID 177 (E): CB 30.408 30.408 30.424 -0.015 RESID 177 (E): H 8.838 8.838 8.614 0.224 RESID 178 (S): N 115.898 115.898 117.656 -1.758 RESID 178 (S): HA 4.688 4.688 4.360 0.328 RESID 178 (S): C 176.500 176.500 174.946 1.554 RESID 178 (S): CA 57.187 57.187 58.234 -1.047 RESID 178 (S): CB 63.865 63.865 64.708 -0.843 RESID 178 (S): H 7.847 7.847 8.285 -0.438 RESID 179 (E): N 131.171 131.171 127.985 3.186 RESID 179 (E): HA 4.197 4.197 4.391 -0.194 RESID 179 (E): C 178.436 178.436 177.043 1.393 RESID 179 (E): CA 58.352 58.352 57.642 0.710 RESID 179 (E): CB 31.059 31.059 30.087 0.972 RESID 179 (E): H 10.901 10.901 9.093 1.808 RESID 180 (T): N 109.814 109.814 113.645 -3.831 RESID 180 (T): HA 4.239 4.239 4.385 -0.146 RESID 180 (T): C 175.768 175.768 175.128 0.640 RESID 180 (T): CA 63.440 63.440 63.224 0.215 RESID 180 (T): CB 70.734 70.734 70.095 0.639 RESID 180 (T): H 8.271 8.271 7.546 0.725 RESID 181 (T): N 119.865 119.865 119.681 0.184 RESID 181 (T): HA 4.389 4.389 4.485 -0.096 RESID 181 (T): C 173.086 173.086 173.216 -0.130 RESID 181 (T): CA 61.269 61.269 61.421 -0.152 RESID 181 (T): CB 70.122 70.122 69.982 0.140 RESID 181 (T): H 7.822 7.822 7.770 0.052 RESID 182 (K): N 128.057 128.057 127.173 0.884 RESID 182 (K): HA 4.115 4.115 4.239 -0.124 RESID 182 (K): C 178.198 178.198 177.698 0.500 RESID 182 (K): CA 57.662 57.662 57.051 0.611 RESID 182 (K): CB 31.598 31.598 32.416 -0.818 RESID 182 (K): H 8.541 8.541 8.717 -0.176 RESID 183 (G): N 114.078 114.078 109.960 4.118 RESID 183 (G): C 173.097 173.097 173.351 -0.254 RESID 183 (G): CA 45.460 45.460 45.061 0.399 RESID 183 (G): H 8.795 8.795 8.891 -0.096 RESID 184 (A): N 121.093 121.093 121.365 -0.272 RESID 184 (A): HA 4.915 4.915 4.960 -0.045 RESID 184 (A): C 176.073 176.073 175.253 0.820 RESID 184 (A): CA 49.746 49.746 50.383 -0.637 RESID 184 (A): CB 20.172 20.172 21.174 -1.002 RESID 184 (A): H 7.564 7.564 7.402 0.162 RESID 185 (Y): N 117.702 117.702 115.630 2.072 RESID 185 (Y): HA 5.180 5.180 4.852 0.328 RESID 185 (Y): C 174.304 174.304 173.151 1.153 RESID 185 (Y): CA 57.031 57.031 56.500 0.531 RESID 185 (Y): CB 42.523 42.523 40.681 1.842 RESID 185 (Y): H 8.936 8.936 7.732 1.204 RESID 186 (S): N 116.540 116.540 113.993 2.547 RESID 186 (S): HA 5.628 5.628 5.365 0.263 RESID 186 (S): C 172.810 172.810 173.622 -0.812 RESID 186 (S): CA 56.897 56.897 57.094 -0.197 RESID 186 (S): CB 65.317 65.317 66.584 -1.267 RESID 186 (S): H 9.777 9.777 9.262 0.515 RESID 187 (L): N 129.614 129.614 126.269 3.345 RESID 187 (L): HA 5.265 5.265 4.690 0.575 RESID 187 (L): C 174.969 174.969 176.723 -1.754 RESID 187 (L): CA 53.688 53.688 55.205 -1.517 RESID 187 (L): CB 43.853 43.853 42.391 1.462 RESID 187 (L): H 9.657 9.657 8.722 0.935 RESID 188 (S): N 126.012 126.012 121.719 4.293 RESID 188 (S): HA 5.325 5.325 5.156 0.169 RESID 188 (S): C 172.258 172.258 173.891 -1.633 RESID 188 (S): CA 58.618 58.618 58.883 -0.265 RESID 188 (S): CB 65.130 65.130 63.231 1.899 RESID 188 (S): H 9.166 9.166 8.988 0.178 RESID 189 (I): N 123.475 123.475 119.899 3.576 RESID 189 (I): HA 4.813 4.813 5.523 -0.710 RESID 189 (I): C 174.311 174.311 174.340 -0.029 RESID 189 (I): CA 59.760 59.760 58.399 1.361 RESID 189 (I): CB 44.034 44.034 42.499 1.535 RESID 189 (I): H 9.047 9.047 8.235 0.812 RESID 190 (R): N 127.235 127.235 124.560 2.675 RESID 190 (R): HA 4.376 4.376 4.437 -0.061 RESID 190 (R): C 172.691 172.691 174.333 -1.642 RESID 190 (R): CA 56.507 56.507 56.042 0.465 RESID 190 (R): CB 31.700 31.700 29.741 1.959 RESID 190 (R): H 9.005 9.005 8.084 0.921 RESID 191 (D): N 130.124 130.124 125.661 4.463 RESID 191 (D): HA 5.354 5.354 4.610 0.744 RESID 191 (D): C 174.454 174.454 174.927 -0.473 RESID 191 (D): CA 51.797 51.797 52.779 -0.982 RESID 191 (D): CB 45.171 45.171 43.736 1.435 RESID 191 (D): H 9.150 9.150 7.787 1.363 RESID 192 (W): N 120.960 120.960 124.121 -3.161 RESID 192 (W): HA 4.891 4.891 5.199 -0.308 RESID 192 (W): C 174.992 174.992 175.218 -0.226 RESID 192 (W): CA 57.815 57.815 55.236 2.579 RESID 192 (W): CB 33.061 33.061 31.075 1.986 RESID 192 (W): H 8.367 8.367 7.780 0.587 RESID 193 (D): N 122.767 122.767 119.143 3.624 RESID 193 (D): HA 3.870 3.870 4.554 -0.684 RESID 193 (D): C 173.852 173.852 176.257 -2.405 RESID 193 (D): CA 53.519 53.519 54.422 -0.903 RESID 193 (D): CB 43.310 43.310 40.478 2.832 RESID 193 (D): H 6.718 6.718 8.321 -1.603 RESID 194 (D): N 115.219 115.219 115.861 -0.642 RESID 194 (D): HA 3.850 3.850 3.539 0.311 RESID 194 (D): C 176.269 176.269 175.348 0.921 RESID 194 (D): CA 55.552 55.552 54.472 1.080 RESID 194 (D): CB 40.575 40.575 39.983 0.592 RESID 194 (D): H 7.862 7.862 8.413 -0.551 RESID 195 (M): N 118.867 118.867 117.618 1.249 RESID 195 (M): HA 4.367 4.367 4.332 0.035 RESID 195 (M): C 177.608 177.608 177.160 0.448 RESID 195 (M): CA 56.737 56.737 57.825 -1.088 RESID 195 (M): CB 33.619 33.619 33.892 -0.273 RESID 195 (M): H 8.164 8.164 8.680 -0.516 RESID 196 (K): N 118.981 118.981 117.969 1.012 RESID 196 (K): HA 4.076 4.076 4.225 -0.149 RESID 196 (K): C 177.446 177.446 177.742 -0.296 RESID 196 (K): CA 56.146 56.146 55.866 0.280 RESID 196 (K): CB 33.482 33.482 32.828 0.654 RESID 196 (K): H 9.193 9.193 8.238 0.955 RESID 197 (G): N 108.873 108.873 107.448 1.425 RESID 197 (G): C 175.457 175.457 172.850 2.607 RESID 197 (G): CA 45.187 45.187 45.170 0.017 RESID 197 (G): H 7.456 7.456 7.944 -0.488 RESID 198 (D): N 127.134 127.134 119.051 8.083 RESID 198 (D): HA 5.128 5.128 4.987 0.141 RESID 198 (D): C 175.202 175.202 173.684 1.518 RESID 198 (D): CA 55.502 55.502 54.430 1.072 RESID 198 (D): CB 41.519 41.519 42.801 -1.282 RESID 198 (D): H 8.860 8.860 7.907 0.953 RESID 199 (H): N 119.757 119.757 123.331 -3.574 RESID 199 (H): HA 4.730 4.730 4.866 -0.136 RESID 199 (H): C 171.030 171.030 172.529 -1.499 RESID 199 (H): CA 55.924 55.924 56.384 -0.460 RESID 199 (H): CB 29.531 29.531 33.197 -3.666 RESID 199 (H): H 8.507 8.507 8.417 0.090 RESID 200 (V): N 119.858 119.858 120.806 -0.948 RESID 200 (V): HA 4.785 4.785 4.606 0.179 RESID 200 (V): C 175.163 175.163 173.456 1.707 RESID 200 (V): CA 60.291 60.291 60.263 0.028 RESID 200 (V): CB 34.530 34.530 34.373 0.157 RESID 200 (V): H 8.705 8.705 7.752 0.953 RESID 201 (K): N 125.858 125.858 128.110 -2.252 RESID 201 (K): HA 4.414 4.414 4.508 -0.094 RESID 201 (K): C 173.985 173.985 174.617 -0.632 RESID 201 (K): CA 55.461 55.461 54.381 1.080 RESID 201 (K): CB 38.261 38.261 36.278 1.984 RESID 201 (K): H 8.653 8.653 8.293 0.360 RESID 202 (H): N 118.633 118.633 121.710 -3.077 RESID 202 (H): HA 5.677 5.677 5.599 0.078 RESID 202 (H): C 174.457 174.457 175.216 -0.759 RESID 202 (H): CA 54.413 54.413 54.455 -0.042 RESID 202 (H): CB 34.245 34.245 30.762 3.483 RESID 202 (H): H 8.506 8.506 8.454 0.052 RESID 203 (Y): N 122.086 122.086 126.820 -4.734 RESID 203 (Y): HA 4.954 4.954 4.520 0.434 RESID 203 (Y): C 175.117 175.117 175.120 -0.003 RESID 203 (Y): CA 56.986 56.986 57.005 -0.019 RESID 203 (Y): CB 41.477 41.477 38.428 3.049 RESID 203 (Y): H 9.882 9.882 8.837 1.045 RESID 204 (K): N 125.076 125.076 123.834 1.242 RESID 204 (K): HA 4.538 4.538 4.712 -0.174 RESID 204 (K): C 175.565 175.565 175.865 -0.300 RESID 204 (K): CA 56.260 56.260 55.612 0.648 RESID 204 (K): CB 32.482 32.482 32.439 0.043 RESID 204 (K): H 9.643 9.643 8.460 1.183 RESID 205 (I): N 127.477 127.477 123.781 3.696 RESID 205 (I): HA 4.400 4.400 3.932 0.468 RESID 205 (I): C 175.288 175.288 175.264 0.024 RESID 205 (I): CA 60.355 60.355 60.733 -0.378 RESID 205 (I): CB 39.420 39.420 39.731 -0.311 RESID 205 (I): H 9.119 9.119 8.494 0.625 RESID 206 (R): N 126.517 126.517 125.264 1.253 RESID 206 (R): HA 4.619 4.619 4.583 0.036 RESID 206 (R): C 173.595 173.595 174.186 -0.591 RESID 206 (R): CA 54.119 54.119 53.785 0.334 RESID 206 (R): CB 33.001 33.001 32.923 0.078 RESID 206 (R): H 8.165 8.165 8.704 -0.539 RESID 207 (K): N 119.528 119.528 125.585 -6.057 RESID 207 (K): HA 4.922 4.922 4.581 0.341 RESID 207 (K): C 177.308 177.308 176.146 1.162 RESID 207 (K): CA 54.149 54.149 55.660 -1.511 RESID 207 (K): CB 35.274 35.274 32.462 2.812 RESID 207 (K): H 8.464 8.464 8.499 -0.035 RESID 208 (L): N 129.722 129.722 128.029 1.693 RESID 208 (L): HA 4.435 4.435 4.375 0.060 RESID 208 (L): C 178.250 178.250 178.354 -0.104 RESID 208 (L): CA 54.456 54.456 54.897 -0.441 RESID 208 (L): CB 43.001 43.001 42.993 0.008 RESID 208 (L): H 8.645 8.645 8.774 -0.129 RESID 209 (D): N 124.604 124.604 121.421 3.183 RESID 209 (D): HA 4.272 4.272 4.434 -0.162 RESID 209 (D): C 176.929 176.929 176.061 0.868 RESID 209 (D): CA 56.874 56.874 56.717 0.157 RESID 209 (D): CB 40.172 40.172 40.935 -0.763 RESID 209 (D): H 8.824 8.824 8.744 0.080 RESID 210 (N): N 116.327 116.327 114.361 1.966 RESID 210 (N): HA 4.643 4.643 4.653 -0.010 RESID 210 (N): C 174.877 174.877 175.556 -0.679 RESID 210 (N): CA 52.879 52.879 52.529 0.350 RESID 210 (N): CB 37.939 37.939 37.916 0.023 RESID 210 (N): H 8.341 8.341 7.892 0.449 RESID 211 (G): N 107.738 107.738 106.567 1.171 RESID 211 (G): C 172.971 172.971 173.652 -0.681 RESID 211 (G): CA 45.442 45.442 44.609 0.833 RESID 211 (G): H 7.485 7.485 7.748 -0.263 RESID 212 (G): N 109.568 109.568 104.975 4.593 RESID 212 (G): C 173.174 173.174 171.918 1.256 RESID 212 (G): CA 44.363 44.363 43.127 1.236 RESID 212 (G): H 8.177 8.177 7.373 0.804 RESID 213 (Y): N 117.910 117.910 116.147 1.763 RESID 213 (Y): HA 5.575 5.575 5.780 -0.205 RESID 213 (Y): C 177.165 177.165 174.803 2.362 RESID 213 (Y): CA 57.685 57.685 56.672 1.013 RESID 213 (Y): CB 41.612 41.612 43.125 -1.513 RESID 213 (Y): H 9.351 9.351 9.086 0.265 RESID 214 (Y): N 116.298 116.298 116.305 -0.007 RESID 214 (Y): HA 5.245 5.245 5.197 0.048 RESID 214 (Y): C 172.594 172.594 173.718 -1.124 RESID 214 (Y): CA 57.892 57.892 56.148 1.744 RESID 214 (Y): CB 41.156 41.156 40.460 0.696 RESID 214 (Y): H 9.170 9.170 9.227 -0.057 RESID 215 (I): N 120.631 120.631 119.493 1.138 RESID 215 (I): HA 4.463 4.463 4.138 0.325 RESID 215 (I): C 176.853 176.853 176.196 0.657 RESID 215 (I): CA 63.389 63.389 61.968 1.421 RESID 215 (I): CB 40.382 40.382 39.005 1.377 RESID 215 (I): H 9.794 9.794 8.785 1.009 RESID 216 (T): N 114.647 114.647 112.970 1.677 RESID 216 (T): HA 5.135 5.135 4.625 0.510 RESID 216 (T): CA 58.086 58.086 60.350 -2.264 RESID 216 (T): CB 69.977 69.977 70.416 -0.439 RESID 216 (T): H 8.851 8.851 7.671 1.180 RESID 217 (T): HA 3.337 3.337 4.428 -1.091 RESID 217 (T): C 175.574 175.574 175.110 0.464 RESID 217 (T): CA 64.861 64.861 63.624 1.237 RESID 217 (T): CB 68.837 68.837 68.376 0.461 RESID 218 (R): N 118.089 118.089 120.576 -2.487 RESID 218 (R): HA 4.099 4.099 4.275 -0.176 RESID 218 (R): C 175.508 175.508 175.689 -0.181 RESID 218 (R): CA 57.080 57.080 56.999 0.081 RESID 218 (R): CB 30.414 30.414 31.071 -0.657 RESID 218 (R): H 7.845 7.845 7.427 0.418 RESID 219 (A): N 124.301 124.301 122.151 2.150 RESID 219 (A): HA 4.329 4.329 4.276 0.053 RESID 219 (A): C 172.715 172.715 174.475 -1.760 RESID 219 (A): CA 51.826 51.826 51.870 -0.044 RESID 219 (A): CB 19.726 19.726 20.525 -0.799 RESID 219 (A): H 7.795 7.795 7.452 0.343 RESID 220 (Q): N 119.702 119.702 119.720 -0.018 RESID 220 (Q): HA 5.053 5.053 5.113 -0.060 RESID 220 (Q): C 175.431 175.431 173.546 1.885 RESID 220 (Q): CA 53.347 53.347 54.095 -0.748 RESID 220 (Q): CB 31.406 31.406 31.252 0.154 RESID 220 (Q): H 7.785 7.785 7.533 0.252 RESID 221 (F): N 118.122 118.122 121.913 -3.791 RESID 221 (F): HA 4.890 4.890 4.945 -0.055 RESID 221 (F): C 175.854 175.854 175.236 0.618 RESID 221 (F): CA 57.106 57.106 56.334 0.772 RESID 221 (F): CB 44.030 44.030 43.448 0.582 RESID 221 (F): H 9.237 9.237 8.941 0.296 RESID 222 (E): N 122.100 122.100 118.612 3.488 RESID 222 (E): HA 4.221 4.221 4.371 -0.150 RESID 222 (E): C 176.880 176.880 176.301 0.579 RESID 222 (E): CA 59.536 59.536 57.262 2.274 RESID 222 (E): CB 30.727 30.727 30.384 0.342 RESID 222 (E): H 9.104 9.104 8.751 0.353 RESID 223 (T): N 101.818 101.818 110.850 -9.032 RESID 223 (T): HA 4.924 4.924 4.740 0.184 RESID 223 (T): C 174.750 174.750 174.489 0.261 RESID 223 (T): CA 58.343 58.343 59.945 -1.602 RESID 223 (T): CB 73.230 73.230 71.900 1.330 RESID 223 (T): H 7.345 7.345 7.668 -0.323 RESID 224 (L): N 121.049 121.049 125.165 -4.116 RESID 224 (L): HA 3.641 3.641 3.901 -0.260 RESID 224 (L): C 178.340 178.340 178.674 -0.334 RESID 224 (L): CA 57.040 57.040 58.414 -1.374 RESID 224 (L): CB 41.998 41.998 41.146 0.852 RESID 224 (L): H 8.740 8.740 8.768 -0.028 RESID 225 (Q): N 118.131 118.131 118.102 0.029 RESID 225 (Q): HA 3.967 3.967 3.276 0.691 RESID 225 (Q): C 178.196 178.196 178.018 0.178 RESID 225 (Q): CA 59.804 59.804 58.900 0.904 RESID 225 (Q): CB 27.997 27.997 28.445 -0.448 RESID 225 (Q): H 8.762 8.762 8.420 0.342 RESID 226 (Q): N 119.113 119.113 117.835 1.278 RESID 226 (Q): HA 3.963 3.963 3.884 0.079 RESID 226 (Q): C 177.938 177.938 178.128 -0.190 RESID 226 (Q): CA 58.794 58.794 57.917 0.877 RESID 226 (Q): CB 29.488 29.488 28.172 1.316 RESID 226 (Q): H 7.876 7.876 7.978 -0.102 RESID 227 (L): N 123.782 123.782 121.346 2.436 RESID 227 (L): HA 2.130 2.130 3.252 -1.122 RESID 227 (L): C 177.375 177.375 178.397 -1.022 RESID 227 (L): CA 59.200 59.200 57.794 1.406 RESID 227 (L): CB 41.624 41.624 41.901 -0.277 RESID 227 (L): H 7.029 7.029 7.280 -0.251 RESID 228 (V): N 119.694 119.694 118.488 1.206 RESID 228 (V): HA 2.766 2.766 3.307 -0.541 RESID 228 (V): C 178.577 178.577 178.492 0.085 RESID 228 (V): CA 66.455 66.455 66.048 0.407 RESID 228 (V): CB 31.304 31.304 30.668 0.636 RESID 228 (V): H 7.972 7.972 7.349 0.623 RESID 229 (Q): N 119.975 119.975 116.544 3.431 RESID 229 (Q): HA 3.736 3.736 3.958 -0.222 RESID 229 (Q): C 178.367 178.367 177.557 0.810 RESID 229 (Q): CA 59.162 59.162 58.027 1.135 RESID 229 (Q): CB 28.056 28.056 28.222 -0.166 RESID 229 (Q): H 8.106 8.106 7.682 0.424 RESID 230 (H): N 118.594 118.594 118.034 0.560 RESID 230 (H): HA 4.007 4.007 4.301 -0.294 RESID 230 (H): C 177.663 177.663 177.400 0.263 RESID 230 (H): CA 60.239 60.239 58.751 1.488 RESID 230 (H): CB 30.642 30.642 30.149 0.493 RESID 230 (H): H 7.629 7.629 7.503 0.126 RESID 231 (Y): N 114.527 114.527 118.879 -4.352 RESID 231 (Y): HA 4.877 4.877 4.940 -0.063 RESID 231 (Y): C 175.464 175.464 177.239 -1.775 RESID 231 (Y): CA 60.105 60.105 59.420 0.685 RESID 231 (Y): CB 37.523 37.523 37.660 -0.137 RESID 231 (Y): H 7.451 7.451 8.158 -0.707 RESID 232 (S): N 114.292 114.292 115.062 -0.770 RESID 232 (S): HA 4.834 4.834 4.694 0.140 RESID 232 (S): C 175.106 175.106 175.663 -0.557 RESID 232 (S): CA 59.868 59.868 58.998 0.870 RESID 232 (S): CB 63.342 63.342 62.846 0.496 RESID 232 (S): H 7.613 7.613 7.639 -0.026 RESID 233 (E): N 121.606 121.606 119.040 2.566 RESID 233 (E): HA 4.162 4.162 4.248 -0.086 RESID 233 (E): C 176.709 176.709 176.927 -0.218 RESID 233 (E): CA 57.553 57.553 57.479 0.074 RESID 233 (E): CB 30.558 30.558 30.969 -0.411 RESID 233 (E): H 7.257 7.257 7.807 -0.550 RESID 234 (R): N 115.876 115.876 115.496 0.380 RESID 234 (R): HA 4.222 4.222 4.421 -0.199 RESID 234 (R): C 172.677 172.677 173.118 -0.441 RESID 234 (R): CA 54.614 54.614 54.923 -0.309 RESID 234 (R): CB 31.710 31.710 31.449 0.261 RESID 234 (R): H 7.551 7.551 7.275 0.276 RESID 235 (A): N 121.840 121.840 121.267 0.573 RESID 235 (A): HA 3.863 3.863 4.545 -0.682 RESID 235 (A): C 177.987 177.987 176.697 1.290 RESID 235 (A): CA 54.768 54.768 51.871 2.897 RESID 235 (A): CB 18.026 18.026 19.390 -1.364 RESID 235 (A): H 8.388 8.388 8.395 -0.007 RESID 236 (A): N 115.506 115.506 125.999 -10.493 RESID 236 (A): HA 3.977 3.977 4.284 -0.307 RESID 236 (A): C 176.713 176.713 177.257 -0.544 RESID 236 (A): CA 52.520 52.520 51.900 0.620 RESID 236 (A): CB 18.739 18.739 18.430 0.309 RESID 236 (A): H 8.231 8.231 8.636 -0.405 RESID 237 (G): N 105.045 105.045 106.015 -0.970 RESID 237 (G): C 175.737 175.737 173.796 1.941 RESID 237 (G): CA 45.199 45.199 44.917 0.282 RESID 237 (G): H 8.229 8.229 7.713 0.516 RESID 238 (L): N 119.594 119.594 118.115 1.479 RESID 238 (L): HA 4.104 4.104 4.719 -0.615 RESID 238 (L): C 176.522 176.522 176.601 -0.079 RESID 238 (L): CA 54.433 54.433 53.186 1.247 RESID 238 (L): CB 42.327 42.327 44.704 -2.377 RESID 238 (L): H 8.053 8.053 7.531 0.522 RESID 239 (C): N 117.044 117.044 119.760 -2.716 RESID 239 (C): HA 4.239 4.239 4.466 -0.227 RESID 239 (C): C 173.217 173.217 174.501 -1.284 RESID 239 (C): CA 58.368 58.368 61.075 -2.707 RESID 239 (C): CB 28.708 28.708 28.305 0.403 RESID 239 (C): H 7.375 7.375 8.935 -1.560 RESID 240 (C): N 114.944 114.944 115.460 -0.516 RESID 240 (C): HA 4.441 4.441 4.611 -0.170 RESID 240 (C): C 170.418 170.418 173.135 -2.717 RESID 240 (C): CA 56.236 56.236 57.297 -1.061 RESID 240 (C): CB 29.369 29.369 31.268 -1.899 RESID 240 (C): H 7.346 7.346 7.738 -0.392 RESID 241 (R): N 117.257 117.257 120.392 -3.135 RESID 241 (R): HA 4.058 4.058 4.362 -0.304 RESID 241 (R): C 174.896 174.896 174.389 0.507 RESID 241 (R): CA 56.031 56.031 54.509 1.522 RESID 241 (R): CB 31.439 31.439 30.976 0.463 RESID 241 (R): H 7.880 7.880 8.322 -0.442 RESID 242 (L): N 120.246 120.246 121.021 -0.775 RESID 242 (L): HA 3.902 3.902 4.587 -0.685 RESID 242 (L): C 176.637 176.637 176.934 -0.297 RESID 242 (L): CA 54.528 54.528 54.800 -0.272 RESID 242 (L): CB 38.338 38.338 39.956 -1.618 RESID 242 (L): H 7.667 7.667 8.640 -0.973 RESID 243 (V): N 123.817 123.817 125.481 -1.664 RESID 243 (V): HA 3.936 3.936 4.298 -0.362 RESID 243 (V): CA 64.709 64.709 62.639 2.070 RESID 243 (V): CB 34.113 34.113 33.823 0.290 RESID 243 (V): H 8.345 8.345 8.578 -0.233 RESID 244 (V): HA 4.922 4.922 4.769 0.153 RESID 244 (V): CA 58.000 58.000 58.606 -0.606 RESID 244 (V): CB 34.925 34.925 32.153 2.772 RESID 245 (P): HA 3.859 3.859 4.683 -0.824 RESID 245 (P): C 176.361 176.361 175.783 0.578 RESID 245 (P): CA 61.513 61.513 61.861 -0.348 RESID 245 (P): CB 32.193 32.193 32.483 -0.290 RESID 246 (C): N 123.122 123.122 117.993 5.129 RESID 246 (C): HA 3.788 3.788 4.822 -1.034 RESID 246 (C): C 172.963 172.963 173.951 -0.988 RESID 246 (C): CA 60.225 60.225 57.865 2.360 RESID 246 (C): CB 27.792 27.792 28.782 -0.990 RESID 246 (C): H 8.277 8.277 7.938 0.339 RESID 247 (H): N 125.838 125.838 122.823 3.015 RESID 247 (H): HA 4.623 4.623 4.850 -0.227 RESID 247 (H): C 174.280 174.280 174.160 0.120 RESID 247 (H): CA 56.225 56.225 55.744 0.481 RESID 247 (H): CB 29.394 29.394 32.094 -2.700 RESID 247 (H): H 8.367 8.367 8.664 -0.297 N HA C CA CB H RESID 151 (F): 5.880 0.143 -0.442 -0.387 0.800 0.511 RESID 152 (G): -3.120 ----- 1.601 2.571 ----- -2.011 RESID 153 (K): 6.331 -0.374 -1.256 1.093 -0.836 0.393 RESID 154 (L): 7.666 -0.408 0.394 0.711 0.065 -0.439 RESID 155 (G): 7.561 ----- -2.077 -1.502 ----- 0.622 RESID 156 (R): 1.292 -1.049 -0.681 1.853 0.642 0.201 RESID 157 (K): -0.958 -0.238 1.160 -0.008 -0.478 0.497 RESID 158 (D): 1.749 0.051 1.066 -0.395 0.321 -0.517 RESID 159 (A): 0.599 -0.339 -0.346 0.470 -0.320 0.407 RESID 160 (E): -1.896 -0.188 -1.858 1.440 -1.150 0.433 RESID 161 (R): -0.629 -0.233 0.982 0.716 -0.137 0.091 RESID 162 (Q): -1.634 -0.270 1.979 1.122 -0.167 -0.172 RESID 163 (L): -0.050 -0.139 2.803 0.795 1.178 0.103 RESID 164 (L): 4.822 -0.183 -1.680 1.681 -2.136 0.902 RESID 165 (S): -0.423 0.096 -2.136 -1.292 0.657 -0.247 RESID 166 (F): 5.713 -0.449 0.124 2.800 0.258 1.851 RESID 167 (G): 6.886 ----- -0.376 -0.238 ----- -0.092 RESID 168 (N): 1.086 0.294 ----- -1.867 0.507 -1.282 RESID 169 (P): ----- -0.112 1.143 -1.320 0.507 ----- RESID 170 (R): 2.814 -0.239 -0.276 2.289 0.528 0.318 RESID 171 (G): 3.909 ----- 1.622 0.875 ----- 0.785 RESID 172 (T): 1.240 0.647 0.854 0.714 -1.460 0.325 RESID 173 (F): 0.230 -0.025 -1.355 0.150 1.558 0.481 RESID 174 (L): 0.496 -0.306 0.340 -0.044 -0.062 0.503 RESID 175 (I): -0.368 0.410 -2.844 0.709 0.894 0.393 RESID 176 (R): -2.768 0.272 0.777 -1.157 1.683 0.124 RESID 177 (E): -0.086 -0.200 0.016 2.180 -0.015 0.224 RESID 178 (S): -1.758 0.328 1.554 -1.047 -0.843 -0.438 RESID 179 (E): 3.186 -0.194 1.393 0.710 0.972 1.808 RESID 180 (T): -3.831 -0.146 0.640 0.215 0.639 0.725 RESID 181 (T): 0.184 -0.096 -0.130 -0.152 0.140 0.052 RESID 182 (K): 0.884 -0.124 0.500 0.611 -0.818 -0.176 RESID 183 (G): 4.118 ----- -0.254 0.399 ----- -0.096 RESID 184 (A): -0.272 -0.045 0.820 -0.637 -1.002 0.162 RESID 185 (Y): 2.072 0.328 1.153 0.531 1.842 1.204 RESID 186 (S): 2.547 0.263 -0.812 -0.197 -1.267 0.515 RESID 187 (L): 3.345 0.575 -1.754 -1.517 1.462 0.935 RESID 188 (S): 4.293 0.169 -1.633 -0.265 1.899 0.178 RESID 189 (I): 3.576 -0.710 -0.029 1.361 1.535 0.812 RESID 190 (R): 2.675 -0.061 -1.642 0.465 1.959 0.921 RESID 191 (D): 4.463 0.744 -0.473 -0.982 1.435 1.363 RESID 192 (W): -3.161 -0.308 -0.226 2.579 1.986 0.587 RESID 193 (D): 3.624 -0.684 -2.405 -0.903 2.832 -1.603 RESID 194 (D): -0.642 0.311 0.921 1.080 0.592 -0.551 RESID 195 (M): 1.249 0.035 0.448 -1.088 -0.273 -0.516 RESID 196 (K): 1.012 -0.149 -0.296 0.280 0.654 0.955 RESID 197 (G): 1.425 ----- 2.607 0.017 ----- -0.488 RESID 198 (D): 8.083 0.141 1.518 1.072 -1.282 0.953 RESID 199 (H): -3.574 -0.136 -1.499 -0.460 -3.666 0.090 RESID 200 (V): -0.948 0.179 1.707 0.028 0.157 0.953 RESID 201 (K): -2.252 -0.094 -0.632 1.080 1.984 0.360 RESID 202 (H): -3.077 0.078 -0.759 -0.042 3.483 0.052 RESID 203 (Y): -4.734 0.434 -0.003 -0.019 3.049 1.045 RESID 204 (K): 1.242 -0.174 -0.300 0.648 0.043 1.183 RESID 205 (I): 3.696 0.468 0.024 -0.378 -0.311 0.625 RESID 206 (R): 1.253 0.036 -0.591 0.334 0.078 -0.539 RESID 207 (K): -6.057 0.341 1.162 -1.511 2.812 -0.035 RESID 208 (L): 1.693 0.060 -0.104 -0.441 0.008 -0.129 RESID 209 (D): 3.183 -0.162 0.868 0.157 -0.763 0.080 RESID 210 (N): 1.966 -0.010 -0.679 0.350 0.023 0.449 RESID 211 (G): 1.171 ----- -0.681 0.833 ----- -0.263 RESID 212 (G): 4.593 ----- 1.256 1.236 ----- 0.804 RESID 213 (Y): 1.763 -0.205 2.362 1.013 -1.513 0.265 RESID 214 (Y): -0.007 0.048 -1.124 1.744 0.696 -0.057 RESID 215 (I): 1.138 0.325 0.657 1.421 1.377 1.009 RESID 216 (T): 1.677 0.510 ----- -2.264 -0.439 1.180 RESID 217 (T): ----- -1.091 0.464 1.237 0.461 ----- RESID 218 (R): -2.487 -0.176 -0.181 0.081 -0.657 0.418 RESID 219 (A): 2.150 0.053 -1.760 -0.044 -0.799 0.343 RESID 220 (Q): -0.018 -0.060 1.885 -0.748 0.154 0.252 RESID 221 (F): -3.791 -0.055 0.618 0.772 0.582 0.296 RESID 222 (E): 3.488 -0.150 0.579 2.274 0.342 0.353 RESID 223 (T): -9.032 0.184 0.261 -1.602 1.330 -0.323 RESID 224 (L): -4.116 -0.260 -0.334 -1.374 0.852 -0.028 RESID 225 (Q): 0.029 0.691 0.178 0.904 -0.448 0.342 RESID 226 (Q): 1.278 0.079 -0.190 0.877 1.316 -0.102 RESID 227 (L): 2.436 -1.122 -1.022 1.406 -0.277 -0.251 RESID 228 (V): 1.206 -0.541 0.085 0.407 0.636 0.623 RESID 229 (Q): 3.431 -0.222 0.810 1.135 -0.166 0.424 RESID 230 (H): 0.560 -0.294 0.263 1.488 0.493 0.126 RESID 231 (Y): -4.352 -0.063 -1.775 0.685 -0.137 -0.707 RESID 232 (S): -0.770 0.140 -0.557 0.870 0.496 -0.026 RESID 233 (E): 2.566 -0.086 -0.218 0.074 -0.411 -0.550 RESID 234 (R): 0.380 -0.199 -0.441 -0.309 0.261 0.276 RESID 235 (A): 0.573 -0.682 1.290 2.897 -1.364 -0.007 RESID 236 (A): -10.493 -0.307 -0.544 0.620 0.309 -0.405 RESID 237 (G): -0.970 ----- 1.941 0.282 ----- 0.516 RESID 238 (L): 1.479 -0.615 -0.079 1.247 -2.377 0.522 RESID 239 (C): -2.716 -0.227 -1.284 -2.707 0.403 -1.560 RESID 240 (C): -0.516 -0.170 -2.717 -1.061 -1.899 -0.392 RESID 241 (R): -3.135 -0.304 0.507 1.522 0.463 -0.442 RESID 242 (L): -0.775 -0.685 -0.297 -0.272 -1.618 -0.973 RESID 243 (V): -1.664 -0.362 ----- 2.070 0.290 -0.233 RESID 244 (V): ----- 0.153 ----- -0.606 2.772 ----- RESID 245 (P): ----- -0.824 0.578 -0.348 -0.290 ----- RESID 246 (C): 5.129 -1.034 -0.988 2.360 -0.990 0.339 RESID 247 (H): 3.015 -0.227 0.120 0.481 -2.700 -0.297 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 94 Average Difference: -0.782 +/- 3.338 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 107 Average Difference: 0.064 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 94 Average Difference: -0.003 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 98 Average Difference: -0.365 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 89 Average Difference: -0.217 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 94 Average Difference: -0.176 +/- 0.668 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 117.446 5.514 RESID 150 (Y): HA 5.227 5.227 3.800 1.427 RESID 150 (Y): C 175.438 175.438 175.273 0.165 RESID 150 (Y): CA 58.736 58.736 57.240 1.496 RESID 150 (Y): CB 38.144 38.144 38.144 0.000 RESID 150 (Y): H 7.694 7.694 8.266 -0.572 RESID 151 (F): N 128.698 128.698 122.279 6.419 RESID 151 (F): HA 4.408 4.408 4.343 0.065 RESID 151 (F): C 175.543 175.543 176.101 -0.558 RESID 151 (F): CA 57.419 57.419 57.953 -0.534 RESID 151 (F): CB 40.339 40.339 39.251 1.088 RESID 151 (F): H 9.252 9.252 8.163 1.089 RESID 152 (G): N 104.455 104.455 106.270 -1.815 RESID 152 (G): C 173.958 173.958 172.353 1.605 RESID 152 (G): CA 47.545 47.545 44.619 2.926 RESID 152 (G): H 5.553 5.553 7.153 -1.600 RESID 153 (K): N 127.586 127.586 120.039 7.547 RESID 153 (K): HA 4.209 4.209 4.629 -0.420 RESID 153 (K): C 174.488 174.488 175.725 -1.237 RESID 153 (K): CA 56.995 56.995 55.662 1.333 RESID 153 (K): CB 31.149 31.149 32.052 -0.903 RESID 153 (K): H 8.704 8.704 8.305 0.399 RESID 154 (L): N 128.976 128.976 120.219 8.757 RESID 154 (L): HA 4.400 4.400 4.718 -0.318 RESID 154 (L): C 175.738 175.738 175.142 0.596 RESID 154 (L): CA 54.836 54.836 53.950 0.886 RESID 154 (L): CB 44.584 44.584 44.660 -0.076 RESID 154 (L): H 7.599 7.599 7.842 -0.243 RESID 155 (G): N 114.557 114.557 106.705 7.852 RESID 155 (G): C 173.229 173.229 175.146 -1.917 RESID 155 (G): CA 44.951 44.951 46.008 -1.057 RESID 155 (G): H 9.117 9.117 8.664 0.453 RESID 156 (R): N 121.869 121.869 121.571 0.298 RESID 156 (R): HA 3.441 3.441 4.154 -0.713 RESID 156 (R): C 177.951 177.951 178.077 -0.126 RESID 156 (R): CA 60.646 60.646 59.030 1.616 RESID 156 (R): CB 31.081 31.081 30.351 0.730 RESID 156 (R): H 8.583 8.583 8.442 0.141 RESID 157 (K): N 118.128 118.128 119.186 -1.058 RESID 157 (K): HA 3.952 3.952 4.220 -0.268 RESID 157 (K): C 179.835 179.835 178.143 1.692 RESID 157 (K): CA 59.567 59.567 59.489 0.078 RESID 157 (K): CB 31.338 31.338 31.816 -0.478 RESID 157 (K): H 8.716 8.716 8.221 0.495 RESID 158 (D): N 120.485 120.485 119.776 0.709 RESID 158 (D): HA 4.416 4.416 4.362 0.054 RESID 158 (D): C 178.566 178.566 177.977 0.589 RESID 158 (D): CA 57.221 57.221 57.877 -0.656 RESID 158 (D): CB 40.631 40.631 40.212 0.419 RESID 158 (D): H 8.121 8.121 8.860 -0.739 RESID 159 (A): N 122.311 122.311 122.592 -0.281 RESID 159 (A): HA 3.771 3.771 4.068 -0.297 RESID 159 (A): C 179.212 179.212 179.332 -0.120 RESID 159 (A): CA 55.347 55.347 54.779 0.569 RESID 159 (A): CB 18.347 18.347 18.593 -0.246 RESID 159 (A): H 8.555 8.555 8.187 0.368 RESID 160 (E): N 115.994 115.994 118.953 -2.959 RESID 160 (E): HA 3.768 3.768 3.964 -0.196 RESID 160 (E): C 177.305 177.305 179.279 -1.974 RESID 160 (E): CA 60.672 60.672 59.726 0.946 RESID 160 (E): CB 28.416 28.416 29.422 -1.006 RESID 160 (E): H 8.300 8.300 8.239 0.061 RESID 161 (R): N 117.450 117.450 117.074 0.376 RESID 161 (R): HA 3.876 3.876 3.934 -0.058 RESID 161 (R): C 179.290 179.290 177.549 1.741 RESID 161 (R): CA 59.310 59.310 58.913 0.397 RESID 161 (R): CB 29.982 29.982 30.046 -0.064 RESID 161 (R): H 7.784 7.784 8.321 -0.537 RESID 162 (Q): N 117.113 117.113 117.641 -0.528 RESID 162 (Q): HA 3.867 3.867 4.000 -0.134 RESID 162 (Q): C 179.546 179.546 177.882 1.664 RESID 162 (Q): CA 59.001 59.001 57.742 1.260 RESID 162 (Q): CB 28.535 28.535 28.723 -0.188 RESID 162 (Q): H 7.816 7.816 7.387 0.429 RESID 163 (L): N 119.516 119.516 119.833 -0.317 RESID 163 (L): HA 3.820 3.820 4.098 -0.278 RESID 163 (L): C 179.443 179.443 178.159 1.284 RESID 163 (L): CA 57.973 57.973 57.409 0.564 RESID 163 (L): CB 43.303 43.303 42.271 1.032 RESID 163 (L): H 8.251 8.251 7.950 0.301 RESID 164 (L): N 117.732 117.732 113.139 4.593 RESID 164 (L): HA 4.204 4.204 4.447 -0.243 RESID 164 (L): C 175.694 175.694 177.373 -1.679 RESID 164 (L): CA 55.596 55.596 54.300 1.296 RESID 164 (L): CB 39.922 39.922 41.912 -1.990 RESID 164 (L): H 8.065 8.065 7.460 0.605 RESID 165 (S): N 116.327 116.327 115.928 0.399 RESID 165 (S): HA 4.306 4.306 4.088 0.217 RESID 165 (S): C 173.599 173.599 175.388 -1.789 RESID 165 (S): CA 59.789 59.789 60.805 -1.016 RESID 165 (S): CB 64.024 64.024 62.971 1.053 RESID 165 (S): H 7.044 7.044 7.398 -0.354 RESID 166 (F): N 123.590 123.590 118.408 5.182 RESID 166 (F): HA 4.322 4.322 4.664 -0.342 RESID 166 (F): C 176.883 176.883 176.595 0.288 RESID 166 (F): CA 59.921 59.921 57.892 2.029 RESID 166 (F): CB 39.126 39.126 39.355 -0.229 RESID 166 (F): H 8.551 8.551 6.893 1.658 RESID 167 (G): N 113.780 113.780 107.159 6.621 RESID 167 (G): C 174.067 174.067 174.436 -0.369 RESID 167 (G): CA 44.712 44.712 44.670 0.042 RESID 167 (G): H 8.274 8.274 8.305 -0.031 RESID 168 (N): N 119.981 119.981 120.291 -0.310 RESID 168 (N): HA 5.072 5.072 4.819 0.253 RESID 168 (N): CA 50.267 50.267 52.956 -2.689 RESID 168 (N): CB 38.625 38.625 38.431 0.194 RESID 168 (N): H 6.968 6.968 8.232 -1.264 RESID 169 (P): HA 4.495 4.495 4.695 -0.200 RESID 169 (P): C 177.812 177.812 176.525 1.287 RESID 169 (P): CA 61.606 61.606 62.632 -1.026 RESID 169 (P): CB 33.212 33.212 32.791 0.421 RESID 170 (R): N 123.256 123.256 119.565 3.691 RESID 170 (R): HA 3.827 3.827 3.992 -0.165 RESID 170 (R): C 176.996 176.996 177.456 -0.460 RESID 170 (R): CA 58.878 58.878 56.860 2.018 RESID 170 (R): CB 29.917 29.917 29.162 0.755 RESID 170 (R): H 8.706 8.706 8.464 0.242 RESID 171 (G): N 114.429 114.429 111.299 3.130 RESID 171 (G): C 176.003 176.003 175.051 0.952 RESID 171 (G): CA 45.797 45.797 44.809 0.988 RESID 171 (G): H 9.521 9.521 8.327 1.194 RESID 172 (T): N 120.873 120.873 121.016 -0.143 RESID 172 (T): HA 5.278 5.278 4.764 0.514 RESID 172 (T): C 174.172 174.172 173.266 0.906 RESID 172 (T): CA 64.712 64.712 63.943 0.769 RESID 172 (T): CB 67.854 67.854 69.079 -1.225 RESID 172 (T): H 7.842 7.842 7.676 0.166 RESID 173 (F): N 122.731 122.731 123.164 -0.433 RESID 173 (F): HA 6.031 6.031 5.797 0.234 RESID 173 (F): C 172.323 172.323 173.153 -0.830 RESID 173 (F): CA 55.355 55.355 55.077 0.278 RESID 173 (F): CB 44.674 44.674 42.880 1.794 RESID 173 (F): H 8.322 8.322 7.962 0.360 RESID 174 (L): N 114.345 114.345 114.378 -0.033 RESID 174 (L): HA 4.789 4.789 4.669 0.120 RESID 174 (L): C 174.904 174.904 174.783 0.121 RESID 174 (L): CA 54.643 54.643 54.350 0.293 RESID 174 (L): CB 45.523 45.523 45.733 -0.211 RESID 174 (L): H 8.963 8.963 8.783 0.180 RESID 175 (I): N 119.920 119.920 120.462 -0.542 RESID 175 (I): HA 5.622 5.622 4.952 0.670 RESID 175 (I): C 172.685 172.685 175.225 -2.540 RESID 175 (I): CA 60.470 60.470 59.574 0.896 RESID 175 (I): CB 40.167 40.167 38.190 1.977 RESID 175 (I): H 9.366 9.366 8.936 0.430 RESID 176 (R): N 124.071 124.071 126.924 -2.853 RESID 176 (R): HA 5.195 5.195 4.782 0.413 RESID 176 (R): C 175.314 175.314 174.433 0.881 RESID 176 (R): CA 52.515 52.515 53.834 -1.319 RESID 176 (R): CB 34.349 34.349 32.210 2.139 RESID 176 (R): H 9.102 9.102 8.302 0.800 RESID 177 (E): N 121.893 121.893 121.352 0.541 RESID 177 (E): HA 4.198 4.198 4.546 -0.348 RESID 177 (E): C 176.503 176.503 175.501 1.002 RESID 177 (E): CA 58.251 58.251 55.499 2.752 RESID 177 (E): CB 30.408 30.408 32.283 -1.875 RESID 177 (E): H 8.838 8.838 8.550 0.288 RESID 178 (S): N 115.898 115.898 118.556 -2.658 RESID 178 (S): HA 4.688 4.688 4.693 -0.005 RESID 178 (S): C 176.500 176.500 174.283 2.217 RESID 178 (S): CA 57.187 57.187 57.035 0.152 RESID 178 (S): CB 63.865 63.865 63.973 -0.108 RESID 178 (S): H 7.847 7.847 8.414 -0.567 RESID 179 (E): N 131.171 131.171 124.238 6.933 RESID 179 (E): HA 4.197 4.197 4.294 -0.097 RESID 179 (E): C 178.436 178.436 176.604 1.832 RESID 179 (E): CA 58.352 58.352 57.910 0.442 RESID 179 (E): CB 31.059 31.059 29.384 1.675 RESID 179 (E): H 10.901 10.901 8.879 2.022 RESID 180 (T): N 109.814 109.814 113.931 -4.117 RESID 180 (T): HA 4.239 4.239 4.267 -0.028 RESID 180 (T): C 175.768 175.768 174.039 1.729 RESID 180 (T): CA 63.440 63.440 63.507 -0.067 RESID 180 (T): CB 70.734 70.734 68.914 1.820 RESID 180 (T): H 8.271 8.271 8.088 0.183 RESID 181 (T): N 119.865 119.865 117.730 2.135 RESID 181 (T): HA 4.389 4.389 4.432 -0.043 RESID 181 (T): C 173.086 173.086 172.964 0.122 RESID 181 (T): CA 61.269 61.269 61.218 0.051 RESID 181 (T): CB 70.122 70.122 70.730 -0.607 RESID 181 (T): H 7.822 7.822 7.526 0.296 RESID 182 (K): N 128.057 128.057 127.544 0.513 RESID 182 (K): HA 4.115 4.115 4.366 -0.251 RESID 182 (K): C 178.198 178.198 177.936 0.262 RESID 182 (K): CA 57.662 57.662 56.486 1.176 RESID 182 (K): CB 31.598 31.598 32.006 -0.408 RESID 182 (K): H 8.541 8.541 8.575 -0.034 RESID 183 (G): N 114.078 114.078 111.092 2.986 RESID 183 (G): C 173.097 173.097 173.296 -0.199 RESID 183 (G): CA 45.460 45.460 45.474 -0.014 RESID 183 (G): H 8.795 8.795 8.823 -0.028 RESID 184 (A): N 121.093 121.093 121.120 -0.027 RESID 184 (A): HA 4.915 4.915 4.937 -0.022 RESID 184 (A): C 176.073 176.073 175.097 0.976 RESID 184 (A): CA 49.746 49.746 50.518 -0.772 RESID 184 (A): CB 20.172 20.172 21.352 -1.180 RESID 184 (A): H 7.564 7.564 7.399 0.165 RESID 185 (Y): N 117.702 117.702 113.624 4.078 RESID 185 (Y): HA 5.180 5.180 5.356 -0.176 RESID 185 (Y): C 174.304 174.304 173.453 0.851 RESID 185 (Y): CA 57.031 57.031 56.035 0.996 RESID 185 (Y): CB 42.523 42.523 40.302 2.221 RESID 185 (Y): H 8.936 8.936 7.664 1.272 RESID 186 (S): N 116.540 116.540 114.535 2.005 RESID 186 (S): HA 5.628 5.628 5.441 0.187 RESID 186 (S): C 172.810 172.810 173.025 -0.215 RESID 186 (S): CA 56.897 56.897 57.039 -0.142 RESID 186 (S): CB 65.317 65.317 66.272 -0.955 RESID 186 (S): H 9.777 9.777 9.067 0.710 RESID 187 (L): N 129.614 129.614 127.255 2.359 RESID 187 (L): HA 5.265 5.265 4.863 0.402 RESID 187 (L): C 174.969 174.969 175.756 -0.787 RESID 187 (L): CA 53.688 53.688 54.009 -0.321 RESID 187 (L): CB 43.853 43.853 43.586 0.267 RESID 187 (L): H 9.657 9.657 9.055 0.602 RESID 188 (S): N 126.012 126.012 123.594 2.418 RESID 188 (S): HA 5.325 5.325 5.151 0.174 RESID 188 (S): C 172.258 172.258 173.928 -1.670 RESID 188 (S): CA 58.618 58.618 58.795 -0.177 RESID 188 (S): CB 65.130 65.130 63.162 1.968 RESID 188 (S): H 9.166 9.166 8.717 0.449 RESID 189 (I): N 123.475 123.475 119.432 4.043 RESID 189 (I): HA 4.813 4.813 5.109 -0.296 RESID 189 (I): C 174.311 174.311 174.075 0.236 RESID 189 (I): CA 59.760 59.760 58.113 1.647 RESID 189 (I): CB 44.034 44.034 42.334 1.700 RESID 189 (I): H 9.047 9.047 8.618 0.429 RESID 190 (R): N 127.235 127.235 123.439 3.796 RESID 190 (R): HA 4.376 4.376 4.368 0.008 RESID 190 (R): C 172.691 172.691 174.325 -1.634 RESID 190 (R): CA 56.507 56.507 55.985 0.522 RESID 190 (R): CB 31.700 31.700 29.808 1.892 RESID 190 (R): H 9.005 9.005 7.943 1.062 RESID 191 (D): N 130.124 130.124 125.138 4.986 RESID 191 (D): HA 5.354 5.354 4.491 0.863 RESID 191 (D): C 174.454 174.454 175.210 -0.756 RESID 191 (D): CA 51.797 51.797 52.130 -0.333 RESID 191 (D): CB 45.171 45.171 42.953 2.218 RESID 191 (D): H 9.150 9.150 7.680 1.470 RESID 192 (W): N 120.960 120.960 124.068 -3.108 RESID 192 (W): HA 4.891 4.891 5.250 -0.359 RESID 192 (W): C 174.992 174.992 175.685 -0.693 RESID 192 (W): CA 57.815 57.815 55.547 2.268 RESID 192 (W): CB 33.061 33.061 31.688 1.373 RESID 192 (W): H 8.367 8.367 7.482 0.885 RESID 193 (D): N 122.767 122.767 118.300 4.467 RESID 193 (D): HA 3.870 3.870 4.455 -0.585 RESID 193 (D): C 173.852 173.852 176.406 -2.554 RESID 193 (D): CA 53.519 53.519 54.909 -1.390 RESID 193 (D): CB 43.310 43.310 40.553 2.757 RESID 193 (D): H 6.718 6.718 8.427 -1.709 RESID 194 (D): N 115.219 115.219 116.343 -1.124 RESID 194 (D): HA 3.850 3.850 3.610 0.240 RESID 194 (D): C 176.269 176.269 175.636 0.633 RESID 194 (D): CA 55.552 55.552 54.604 0.948 RESID 194 (D): CB 40.575 40.575 39.957 0.618 RESID 194 (D): H 7.862 7.862 8.469 -0.607 RESID 195 (M): N 118.867 118.867 118.320 0.547 RESID 195 (M): HA 4.367 4.367 4.335 0.032 RESID 195 (M): C 177.608 177.608 177.273 0.335 RESID 195 (M): CA 56.737 56.737 57.886 -1.149 RESID 195 (M): CB 33.619 33.619 33.900 -0.281 RESID 195 (M): H 8.164 8.164 8.727 -0.563 RESID 196 (K): N 118.981 118.981 116.480 2.501 RESID 196 (K): HA 4.076 4.076 4.382 -0.306 RESID 196 (K): C 177.446 177.446 177.501 -0.055 RESID 196 (K): CA 56.146 56.146 55.476 0.670 RESID 196 (K): CB 33.482 33.482 33.394 0.088 RESID 196 (K): H 9.193 9.193 8.158 1.035 RESID 197 (G): N 108.873 108.873 109.152 -0.279 RESID 197 (G): C 175.457 175.457 172.644 2.813 RESID 197 (G): CA 45.187 45.187 45.437 -0.250 RESID 197 (G): H 7.456 7.456 7.982 -0.526 RESID 198 (D): N 127.134 127.134 118.833 8.301 RESID 198 (D): HA 5.128 5.128 4.913 0.215 RESID 198 (D): C 175.202 175.202 173.663 1.539 RESID 198 (D): CA 55.502 55.502 54.500 1.002 RESID 198 (D): CB 41.519 41.519 42.887 -1.368 RESID 198 (D): H 8.860 8.860 7.786 1.074 RESID 199 (H): N 119.757 119.757 122.337 -2.580 RESID 199 (H): HA 4.730 4.730 4.867 -0.137 RESID 199 (H): C 171.030 171.030 172.567 -1.537 RESID 199 (H): CA 55.924 55.924 56.529 -0.605 RESID 199 (H): CB 29.531 29.531 33.169 -3.638 RESID 199 (H): H 8.507 8.507 8.403 0.104 RESID 200 (V): N 119.858 119.858 120.762 -0.904 RESID 200 (V): HA 4.785 4.785 4.569 0.216 RESID 200 (V): C 175.163 175.163 174.063 1.100 RESID 200 (V): CA 60.291 60.291 60.580 -0.289 RESID 200 (V): CB 34.530 34.530 34.268 0.262 RESID 200 (V): H 8.705 8.705 7.482 1.223 RESID 201 (K): N 125.858 125.858 124.340 1.518 RESID 201 (K): HA 4.414 4.414 4.486 -0.072 RESID 201 (K): C 173.985 173.985 173.965 0.020 RESID 201 (K): CA 55.461 55.461 53.736 1.725 RESID 201 (K): CB 38.261 38.261 35.999 2.262 RESID 201 (K): H 8.653 8.653 8.519 0.134 RESID 202 (H): N 118.633 118.633 119.764 -1.131 RESID 202 (H): HA 5.677 5.677 5.296 0.381 RESID 202 (H): C 174.457 174.457 174.931 -0.474 RESID 202 (H): CA 54.413 54.413 54.779 -0.366 RESID 202 (H): CB 34.245 34.245 31.010 3.235 RESID 202 (H): H 8.506 8.506 8.565 -0.059 RESID 203 (Y): N 122.086 122.086 125.672 -3.586 RESID 203 (Y): HA 4.954 4.954 4.534 0.420 RESID 203 (Y): C 175.117 175.117 175.594 -0.477 RESID 203 (Y): CA 56.986 56.986 55.813 1.173 RESID 203 (Y): CB 41.477 41.477 38.709 2.768 RESID 203 (Y): H 9.882 9.882 8.960 0.922 RESID 204 (K): N 125.076 125.076 124.443 0.633 RESID 204 (K): HA 4.538 4.538 4.597 -0.059 RESID 204 (K): C 175.565 175.565 176.327 -0.762 RESID 204 (K): CA 56.260 56.260 55.232 1.028 RESID 204 (K): CB 32.482 32.482 31.909 0.573 RESID 204 (K): H 9.643 9.643 8.797 0.846 RESID 205 (I): N 127.477 127.477 125.202 2.275 RESID 205 (I): HA 4.400 4.400 3.866 0.534 RESID 205 (I): C 175.288 175.288 175.104 0.184 RESID 205 (I): CA 60.355 60.355 61.052 -0.697 RESID 205 (I): CB 39.420 39.420 39.179 0.241 RESID 205 (I): H 9.119 9.119 7.909 1.210 RESID 206 (R): N 126.517 126.517 126.495 0.022 RESID 206 (R): HA 4.619 4.619 4.518 0.101 RESID 206 (R): C 173.595 173.595 174.013 -0.418 RESID 206 (R): CA 54.119 54.119 53.919 0.200 RESID 206 (R): CB 33.001 33.001 32.733 0.267 RESID 206 (R): H 8.165 8.165 8.396 -0.231 RESID 207 (K): N 119.528 119.528 124.805 -5.277 RESID 207 (K): HA 4.922 4.922 4.394 0.528 RESID 207 (K): C 177.308 177.308 176.177 1.131 RESID 207 (K): CA 54.149 54.149 55.795 -1.647 RESID 207 (K): CB 35.274 35.274 33.175 2.099 RESID 207 (K): H 8.464 8.464 8.563 -0.099 RESID 208 (L): N 129.722 129.722 126.328 3.394 RESID 208 (L): HA 4.435 4.435 4.534 -0.099 RESID 208 (L): C 178.250 178.250 177.976 0.274 RESID 208 (L): CA 54.456 54.456 55.010 -0.554 RESID 208 (L): CB 43.001 43.001 43.041 -0.040 RESID 208 (L): H 8.645 8.645 8.662 -0.017 RESID 209 (D): N 124.604 124.604 123.868 0.736 RESID 209 (D): HA 4.272 4.272 4.518 -0.246 RESID 209 (D): C 176.929 176.929 176.537 0.392 RESID 209 (D): CA 56.874 56.874 56.316 0.558 RESID 209 (D): CB 40.172 40.172 41.034 -0.862 RESID 209 (D): H 8.824 8.824 8.842 -0.018 RESID 210 (N): N 116.327 116.327 114.798 1.529 RESID 210 (N): HA 4.643 4.643 4.642 0.001 RESID 210 (N): C 174.877 174.877 175.344 -0.467 RESID 210 (N): CA 52.879 52.879 53.019 -0.140 RESID 210 (N): CB 37.939 37.939 38.452 -0.513 RESID 210 (N): H 8.341 8.341 8.070 0.271 RESID 211 (G): N 107.738 107.738 106.627 1.111 RESID 211 (G): C 172.971 172.971 173.993 -1.022 RESID 211 (G): CA 45.442 45.442 44.547 0.895 RESID 211 (G): H 7.485 7.485 7.845 -0.360 RESID 212 (G): N 109.568 109.568 106.240 3.328 RESID 212 (G): C 173.174 173.174 172.255 0.919 RESID 212 (G): CA 44.363 44.363 43.394 0.969 RESID 212 (G): H 8.177 8.177 7.550 0.627 RESID 213 (Y): N 117.910 117.910 116.006 1.904 RESID 213 (Y): HA 5.575 5.575 5.477 0.098 RESID 213 (Y): C 177.165 177.165 174.724 2.441 RESID 213 (Y): CA 57.685 57.685 57.122 0.563 RESID 213 (Y): CB 41.612 41.612 43.081 -1.469 RESID 213 (Y): H 9.351 9.351 8.559 0.792 RESID 214 (Y): N 116.298 116.298 116.191 0.107 RESID 214 (Y): HA 5.245 5.245 5.259 -0.014 RESID 214 (Y): C 172.594 172.594 173.745 -1.151 RESID 214 (Y): CA 57.892 57.892 56.638 1.254 RESID 214 (Y): CB 41.156 41.156 40.382 0.774 RESID 214 (Y): H 9.170 9.170 9.223 -0.053 RESID 215 (I): N 120.631 120.631 120.659 -0.028 RESID 215 (I): HA 4.463 4.463 4.156 0.307 RESID 215 (I): C 176.853 176.853 176.568 0.285 RESID 215 (I): CA 63.389 63.389 62.427 0.962 RESID 215 (I): CB 40.382 40.382 38.973 1.409 RESID 215 (I): H 9.794 9.794 9.065 0.729 RESID 216 (T): N 114.647 114.647 113.020 1.627 RESID 216 (T): HA 5.135 5.135 4.756 0.379 RESID 216 (T): CA 58.086 58.086 59.641 -1.555 RESID 216 (T): CB 69.977 69.977 70.222 -0.245 RESID 216 (T): H 8.851 8.851 7.714 1.137 RESID 217 (T): HA 3.337 3.337 4.214 -0.877 RESID 217 (T): C 175.574 175.574 175.677 -0.103 RESID 217 (T): CA 64.861 64.861 64.115 0.746 RESID 217 (T): CB 68.837 68.837 68.811 0.026 RESID 218 (R): N 118.089 118.089 119.557 -1.468 RESID 218 (R): HA 4.099 4.099 4.324 -0.225 RESID 218 (R): C 175.508 175.508 175.540 -0.032 RESID 218 (R): CA 57.080 57.080 55.374 1.706 RESID 218 (R): CB 30.414 30.414 30.320 0.094 RESID 218 (R): H 7.845 7.845 7.533 0.312 RESID 219 (A): N 124.301 124.301 122.502 1.799 RESID 219 (A): HA 4.329 4.329 4.280 0.049 RESID 219 (A): C 172.715 172.715 174.507 -1.792 RESID 219 (A): CA 51.826 51.826 51.895 -0.069 RESID 219 (A): CB 19.726 19.726 20.314 -0.588 RESID 219 (A): H 7.795 7.795 7.310 0.485 RESID 220 (Q): N 119.702 119.702 120.087 -0.385 RESID 220 (Q): HA 5.053 5.053 4.721 0.332 RESID 220 (Q): C 175.431 175.431 173.516 1.915 RESID 220 (Q): CA 53.347 53.347 54.131 -0.784 RESID 220 (Q): CB 31.406 31.406 30.923 0.483 RESID 220 (Q): H 7.785 7.785 7.551 0.234 RESID 221 (F): N 118.122 118.122 122.241 -4.119 RESID 221 (F): HA 4.890 4.890 4.972 -0.082 RESID 221 (F): C 175.854 175.854 175.789 0.065 RESID 221 (F): CA 57.106 57.106 56.157 0.949 RESID 221 (F): CB 44.030 44.030 42.917 1.113 RESID 221 (F): H 9.237 9.237 9.082 0.155 RESID 222 (E): N 122.100 122.100 118.718 3.382 RESID 222 (E): HA 4.221 4.221 4.476 -0.255 RESID 222 (E): C 176.880 176.880 176.606 0.274 RESID 222 (E): CA 59.536 59.536 57.081 2.454 RESID 222 (E): CB 30.727 30.727 30.738 -0.011 RESID 222 (E): H 9.104 9.104 8.848 0.256 RESID 223 (T): N 101.818 101.818 109.052 -7.234 RESID 223 (T): HA 4.924 4.924 4.780 0.144 RESID 223 (T): C 174.750 174.750 174.621 0.129 RESID 223 (T): CA 58.343 58.343 59.197 -0.854 RESID 223 (T): CB 73.230 73.230 72.246 0.984 RESID 223 (T): H 7.345 7.345 7.472 -0.127 RESID 224 (L): N 121.049 121.049 122.193 -1.144 RESID 224 (L): HA 3.641 3.641 3.876 -0.235 RESID 224 (L): C 178.340 178.340 178.480 -0.140 RESID 224 (L): CA 57.040 57.040 57.856 -0.816 RESID 224 (L): CB 41.998 41.998 40.811 1.187 RESID 224 (L): H 8.740 8.740 8.572 0.168 RESID 225 (Q): N 118.131 118.131 118.501 -0.370 RESID 225 (Q): HA 3.967 3.967 3.299 0.668 RESID 225 (Q): C 178.196 178.196 178.050 0.146 RESID 225 (Q): CA 59.804 59.804 58.884 0.920 RESID 225 (Q): CB 27.997 27.997 28.410 -0.413 RESID 225 (Q): H 8.762 8.762 8.411 0.351 RESID 226 (Q): N 119.113 119.113 117.760 1.353 RESID 226 (Q): HA 3.963 3.963 4.003 -0.040 RESID 226 (Q): C 177.938 177.938 178.532 -0.594 RESID 226 (Q): CA 58.794 58.794 58.013 0.781 RESID 226 (Q): CB 29.488 29.488 28.392 1.096 RESID 226 (Q): H 7.876 7.876 8.273 -0.397 RESID 227 (L): N 123.782 123.782 121.663 2.119 RESID 227 (L): HA 2.130 2.130 2.564 -0.434 RESID 227 (L): C 177.375 177.375 178.286 -0.911 RESID 227 (L): CA 59.200 59.200 57.423 1.777 RESID 227 (L): CB 41.624 41.624 41.690 -0.066 RESID 227 (L): H 7.029 7.029 7.516 -0.487 RESID 228 (V): N 119.694 119.694 118.699 0.995 RESID 228 (V): HA 2.766 2.766 3.229 -0.463 RESID 228 (V): C 178.577 178.577 178.031 0.546 RESID 228 (V): CA 66.455 66.455 66.234 0.222 RESID 228 (V): CB 31.304 31.304 31.235 0.069 RESID 228 (V): H 7.972 7.972 7.643 0.329 RESID 229 (Q): N 119.975 119.975 115.815 4.160 RESID 229 (Q): HA 3.736 3.736 3.974 -0.238 RESID 229 (Q): C 178.367 178.367 177.225 1.142 RESID 229 (Q): CA 59.162 59.162 58.133 1.029 RESID 229 (Q): CB 28.056 28.056 28.115 -0.059 RESID 229 (Q): H 8.106 8.106 7.793 0.313 RESID 230 (H): N 118.594 118.594 117.479 1.115 RESID 230 (H): HA 4.007 4.007 4.421 -0.414 RESID 230 (H): C 177.663 177.663 177.322 0.341 RESID 230 (H): CA 60.239 60.239 58.469 1.770 RESID 230 (H): CB 30.642 30.642 30.554 0.088 RESID 230 (H): H 7.629 7.629 7.293 0.336 RESID 231 (Y): N 114.527 114.527 120.370 -5.843 RESID 231 (Y): HA 4.877 4.877 4.955 -0.078 RESID 231 (Y): C 175.464 175.464 178.069 -2.605 RESID 231 (Y): CA 60.105 60.105 60.185 -0.080 RESID 231 (Y): CB 37.523 37.523 37.932 -0.409 RESID 231 (Y): H 7.451 7.451 7.882 -0.431 RESID 232 (S): N 114.292 114.292 115.539 -1.247 RESID 232 (S): HA 4.834 4.834 4.695 0.139 RESID 232 (S): C 175.106 175.106 175.925 -0.819 RESID 232 (S): CA 59.868 59.868 60.549 -0.681 RESID 232 (S): CB 63.342 63.342 62.666 0.676 RESID 232 (S): H 7.613 7.613 8.411 -0.798 RESID 233 (E): N 121.606 121.606 119.837 1.769 RESID 233 (E): HA 4.162 4.162 4.336 -0.174 RESID 233 (E): C 176.709 176.709 176.786 -0.077 RESID 233 (E): CA 57.553 57.553 57.255 0.298 RESID 233 (E): CB 30.558 30.558 30.796 -0.238 RESID 233 (E): H 7.257 7.257 7.893 -0.636 RESID 234 (R): N 115.876 115.876 116.251 -0.375 RESID 234 (R): HA 4.222 4.222 4.482 -0.260 RESID 234 (R): C 172.677 172.677 173.613 -0.936 RESID 234 (R): CA 54.614 54.614 54.447 0.168 RESID 234 (R): CB 31.710 31.710 31.713 -0.003 RESID 234 (R): H 7.551 7.551 7.500 0.051 RESID 235 (A): N 121.840 121.840 121.421 0.419 RESID 235 (A): HA 3.863 3.863 4.843 -0.980 RESID 235 (A): C 177.987 177.987 176.554 1.433 RESID 235 (A): CA 54.768 54.768 51.106 3.662 RESID 235 (A): CB 18.026 18.026 19.976 -1.950 RESID 235 (A): H 8.388 8.388 8.540 -0.152 RESID 236 (A): N 115.506 115.506 126.121 -10.615 RESID 236 (A): HA 3.977 3.977 4.345 -0.368 RESID 236 (A): C 176.713 176.713 177.317 -0.604 RESID 236 (A): CA 52.520 52.520 51.561 0.959 RESID 236 (A): CB 18.739 18.739 18.617 0.122 RESID 236 (A): H 8.231 8.231 8.923 -0.692 RESID 237 (G): N 105.045 105.045 106.282 -1.237 RESID 237 (G): C 175.737 175.737 173.504 2.233 RESID 237 (G): CA 45.199 45.199 44.819 0.380 RESID 237 (G): H 8.229 8.229 7.772 0.457 RESID 238 (L): N 119.594 119.594 118.829 0.765 RESID 238 (L): HA 4.104 4.104 4.712 -0.608 RESID 238 (L): C 176.522 176.522 177.040 -0.518 RESID 238 (L): CA 54.433 54.433 52.812 1.621 RESID 238 (L): CB 42.327 42.327 44.609 -2.282 RESID 238 (L): H 8.053 8.053 7.607 0.446 RESID 239 (C): N 117.044 117.044 119.286 -2.242 RESID 239 (C): HA 4.239 4.239 4.270 -0.031 RESID 239 (C): C 173.217 173.217 174.437 -1.220 RESID 239 (C): CA 58.368 58.368 60.509 -2.141 RESID 239 (C): CB 28.708 28.708 27.917 0.791 RESID 239 (C): H 7.375 7.375 8.755 -1.380 RESID 240 (C): N 114.944 114.944 114.694 0.250 RESID 240 (C): HA 4.441 4.441 4.676 -0.235 RESID 240 (C): C 170.418 170.418 173.378 -2.960 RESID 240 (C): CA 56.236 56.236 56.659 -0.423 RESID 240 (C): CB 29.369 29.369 30.860 -1.491 RESID 240 (C): H 7.346 7.346 7.697 -0.351 RESID 241 (R): N 117.257 117.257 118.973 -1.716 RESID 241 (R): HA 4.058 4.058 4.292 -0.234 RESID 241 (R): C 174.896 174.896 174.901 -0.005 RESID 241 (R): CA 56.031 56.031 55.783 0.248 RESID 241 (R): CB 31.439 31.439 30.884 0.555 RESID 241 (R): H 7.880 7.880 8.262 -0.382 RESID 242 (L): N 120.246 120.246 120.755 -0.509 RESID 242 (L): HA 3.902 3.902 4.626 -0.724 RESID 242 (L): C 176.637 176.637 175.058 1.579 RESID 242 (L): CA 54.528 54.528 54.078 0.450 RESID 242 (L): CB 38.338 38.338 41.084 -2.747 RESID 242 (L): H 7.667 7.667 8.780 -1.113 RESID 243 (V): N 123.817 123.817 125.635 -1.818 RESID 243 (V): HA 3.936 3.936 4.541 -0.605 RESID 243 (V): CA 64.709 64.709 61.675 3.034 RESID 243 (V): CB 34.113 34.113 33.611 0.502 RESID 243 (V): H 8.345 8.345 8.299 0.046 RESID 244 (V): HA 4.922 4.922 4.697 0.225 RESID 244 (V): CA 58.000 58.000 58.438 -0.438 RESID 244 (V): CB 34.925 34.925 32.496 2.429 RESID 245 (P): HA 3.859 3.859 4.872 -1.013 RESID 245 (P): C 176.361 176.361 176.625 -0.264 RESID 245 (P): CA 61.513 61.513 62.175 -0.662 RESID 245 (P): CB 32.193 32.193 32.347 -0.154 RESID 246 (C): N 123.122 123.122 119.395 3.727 RESID 246 (C): HA 3.788 3.788 4.555 -0.767 RESID 246 (C): C 172.963 172.963 175.444 -2.481 RESID 246 (C): CA 60.225 60.225 58.935 1.290 RESID 246 (C): CB 27.792 27.792 28.437 -0.645 RESID 246 (C): H 8.277 8.277 8.274 0.003 RESID 247 (H): N 125.838 125.838 119.119 6.719 RESID 247 (H): HA 4.623 4.623 3.700 0.923 RESID 247 (H): C 174.280 174.280 173.633 0.647 RESID 247 (H): CA 56.225 56.225 55.839 0.386 RESID 247 (H): CB 29.394 29.394 29.282 0.112 RESID 247 (H): H 8.367 8.367 8.708 -0.341 N HA C CA CB H RESID 151 (F): 6.419 0.065 -0.558 -0.534 1.088 1.089 RESID 152 (G): -1.815 ----- 1.605 2.926 ----- -1.600 RESID 153 (K): 7.547 -0.420 -1.237 1.333 -0.903 0.399 RESID 154 (L): 8.757 -0.318 0.596 0.886 -0.076 -0.243 RESID 155 (G): 7.852 ----- -1.917 -1.057 ----- 0.453 RESID 156 (R): 0.298 -0.713 -0.126 1.616 0.730 0.141 RESID 157 (K): -1.058 -0.268 1.692 0.078 -0.478 0.495 RESID 158 (D): 0.709 0.054 0.589 -0.656 0.419 -0.739 RESID 159 (A): -0.281 -0.297 -0.120 0.569 -0.246 0.368 RESID 160 (E): -2.959 -0.196 -1.974 0.946 -1.006 0.061 RESID 161 (R): 0.376 -0.058 1.741 0.397 -0.064 -0.537 RESID 162 (Q): -0.528 -0.134 1.664 1.260 -0.188 0.429 RESID 163 (L): -0.317 -0.278 1.284 0.564 1.032 0.301 RESID 164 (L): 4.593 -0.243 -1.679 1.296 -1.990 0.605 RESID 165 (S): 0.399 0.217 -1.789 -1.016 1.053 -0.354 RESID 166 (F): 5.182 -0.342 0.288 2.029 -0.229 1.658 RESID 167 (G): 6.621 ----- -0.369 0.042 ----- -0.031 RESID 168 (N): -0.310 0.253 ----- -2.689 0.194 -1.264 RESID 169 (P): ----- -0.200 1.287 -1.026 0.421 ----- RESID 170 (R): 3.691 -0.165 -0.460 2.018 0.755 0.242 RESID 171 (G): 3.130 ----- 0.952 0.988 ----- 1.194 RESID 172 (T): -0.143 0.514 0.906 0.769 -1.225 0.166 RESID 173 (F): -0.433 0.234 -0.830 0.278 1.794 0.360 RESID 174 (L): -0.033 0.120 0.121 0.293 -0.211 0.180 RESID 175 (I): -0.542 0.670 -2.540 0.896 1.977 0.430 RESID 176 (R): -2.853 0.413 0.881 -1.319 2.139 0.800 RESID 177 (E): 0.541 -0.348 1.002 2.752 -1.875 0.288 RESID 178 (S): -2.658 -0.005 2.217 0.152 -0.108 -0.567 RESID 179 (E): 6.933 -0.097 1.832 0.442 1.675 2.022 RESID 180 (T): -4.117 -0.028 1.729 -0.067 1.820 0.183 RESID 181 (T): 2.135 -0.043 0.122 0.051 -0.607 0.296 RESID 182 (K): 0.513 -0.251 0.262 1.176 -0.408 -0.034 RESID 183 (G): 2.986 ----- -0.199 -0.014 ----- -0.028 RESID 184 (A): -0.027 -0.022 0.976 -0.772 -1.180 0.165 RESID 185 (Y): 4.078 -0.176 0.851 0.996 2.221 1.272 RESID 186 (S): 2.005 0.187 -0.215 -0.142 -0.955 0.710 RESID 187 (L): 2.359 0.402 -0.787 -0.321 0.267 0.602 RESID 188 (S): 2.418 0.174 -1.670 -0.177 1.968 0.449 RESID 189 (I): 4.043 -0.296 0.236 1.647 1.700 0.429 RESID 190 (R): 3.796 0.008 -1.634 0.522 1.892 1.062 RESID 191 (D): 4.986 0.863 -0.756 -0.333 2.218 1.470 RESID 192 (W): -3.108 -0.359 -0.693 2.268 1.373 0.885 RESID 193 (D): 4.467 -0.585 -2.554 -1.390 2.757 -1.709 RESID 194 (D): -1.124 0.240 0.633 0.948 0.618 -0.607 RESID 195 (M): 0.547 0.032 0.335 -1.149 -0.281 -0.563 RESID 196 (K): 2.501 -0.306 -0.055 0.670 0.088 1.035 RESID 197 (G): -0.279 ----- 2.813 -0.250 ----- -0.526 RESID 198 (D): 8.301 0.215 1.539 1.002 -1.368 1.074 RESID 199 (H): -2.580 -0.137 -1.537 -0.605 -3.638 0.104 RESID 200 (V): -0.904 0.216 1.100 -0.289 0.262 1.223 RESID 201 (K): 1.518 -0.072 0.020 1.725 2.262 0.134 RESID 202 (H): -1.131 0.381 -0.474 -0.366 3.235 -0.059 RESID 203 (Y): -3.586 0.420 -0.477 1.173 2.768 0.922 RESID 204 (K): 0.633 -0.059 -0.762 1.028 0.573 0.846 RESID 205 (I): 2.275 0.534 0.184 -0.697 0.241 1.210 RESID 206 (R): 0.022 0.101 -0.418 0.200 0.267 -0.231 RESID 207 (K): -5.277 0.528 1.131 -1.647 2.099 -0.099 RESID 208 (L): 3.394 -0.099 0.274 -0.554 -0.040 -0.017 RESID 209 (D): 0.736 -0.246 0.392 0.558 -0.862 -0.018 RESID 210 (N): 1.529 0.001 -0.467 -0.140 -0.513 0.271 RESID 211 (G): 1.111 ----- -1.022 0.895 ----- -0.360 RESID 212 (G): 3.328 ----- 0.919 0.969 ----- 0.627 RESID 213 (Y): 1.904 0.098 2.441 0.563 -1.469 0.792 RESID 214 (Y): 0.107 -0.014 -1.151 1.254 0.774 -0.053 RESID 215 (I): -0.028 0.307 0.285 0.962 1.409 0.729 RESID 216 (T): 1.627 0.379 ----- -1.555 -0.245 1.137 RESID 217 (T): ----- -0.877 -0.103 0.746 0.026 ----- RESID 218 (R): -1.468 -0.225 -0.032 1.706 0.094 0.312 RESID 219 (A): 1.799 0.049 -1.792 -0.069 -0.588 0.485 RESID 220 (Q): -0.385 0.332 1.915 -0.784 0.483 0.234 RESID 221 (F): -4.119 -0.082 0.065 0.949 1.113 0.155 RESID 222 (E): 3.382 -0.255 0.274 2.454 -0.011 0.256 RESID 223 (T): -7.234 0.144 0.129 -0.854 0.984 -0.127 RESID 224 (L): -1.144 -0.235 -0.140 -0.816 1.187 0.168 RESID 225 (Q): -0.370 0.668 0.146 0.920 -0.413 0.351 RESID 226 (Q): 1.353 -0.040 -0.594 0.781 1.096 -0.397 RESID 227 (L): 2.119 -0.434 -0.911 1.777 -0.066 -0.487 RESID 228 (V): 0.995 -0.463 0.546 0.222 0.069 0.329 RESID 229 (Q): 4.160 -0.238 1.142 1.029 -0.059 0.313 RESID 230 (H): 1.115 -0.414 0.341 1.770 0.088 0.336 RESID 231 (Y): -5.843 -0.078 -2.605 -0.080 -0.409 -0.431 RESID 232 (S): -1.247 0.139 -0.819 -0.681 0.676 -0.798 RESID 233 (E): 1.769 -0.174 -0.077 0.298 -0.238 -0.636 RESID 234 (R): -0.375 -0.260 -0.936 0.168 -0.003 0.051 RESID 235 (A): 0.419 -0.980 1.433 3.662 -1.950 -0.152 RESID 236 (A): -10.615 -0.368 -0.604 0.959 0.122 -0.692 RESID 237 (G): -1.237 ----- 2.233 0.380 ----- 0.457 RESID 238 (L): 0.765 -0.608 -0.518 1.621 -2.282 0.446 RESID 239 (C): -2.242 -0.031 -1.220 -2.141 0.791 -1.380 RESID 240 (C): 0.250 -0.235 -2.960 -0.423 -1.491 -0.351 RESID 241 (R): -1.716 -0.234 -0.005 0.248 0.555 -0.382 RESID 242 (L): -0.509 -0.724 1.579 0.450 -2.747 -1.113 RESID 243 (V): -1.818 -0.605 ----- 3.034 0.502 0.046 RESID 244 (V): ----- 0.225 ----- -0.438 2.429 ----- RESID 245 (P): ----- -1.013 -0.264 -0.662 -0.154 ----- RESID 246 (C): 3.727 -0.767 -2.481 1.290 -0.645 0.003 RESID 247 (H): 6.719 0.923 0.647 0.386 0.112 -0.341 DATA CS_STAT_INFO N RMS: 3.443 ppm Count: 94 Average Difference: -0.894 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 107 Average Difference: 0.033 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 94 Average Difference: -0.010 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 98 Average Difference: -0.426 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 89 Average Difference: -0.261 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 94 Average Difference: -0.168 +/- 0.681 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.491 4.469 RESID 150 (Y): HA 5.227 5.227 3.909 1.318 RESID 150 (Y): C 175.438 175.438 174.679 0.759 RESID 150 (Y): CA 58.736 58.736 57.720 1.016 RESID 150 (Y): CB 38.144 38.144 38.033 0.111 RESID 150 (Y): H 7.694 7.694 8.265 -0.571 RESID 151 (F): N 128.698 128.698 122.176 6.522 RESID 151 (F): HA 4.408 4.408 4.351 0.057 RESID 151 (F): C 175.543 175.543 175.667 -0.124 RESID 151 (F): CA 57.419 57.419 57.896 -0.477 RESID 151 (F): CB 40.339 40.339 39.189 1.150 RESID 151 (F): H 9.252 9.252 8.408 0.844 RESID 152 (G): N 104.455 104.455 106.911 -2.456 RESID 152 (G): C 173.958 173.958 173.157 0.801 RESID 152 (G): CA 47.545 47.545 44.607 2.938 RESID 152 (G): H 5.553 5.553 7.711 -2.158 RESID 153 (K): N 127.586 127.586 122.495 5.091 RESID 153 (K): HA 4.209 4.209 4.508 -0.299 RESID 153 (K): C 174.488 174.488 175.592 -1.104 RESID 153 (K): CA 56.995 56.995 56.262 0.733 RESID 153 (K): CB 31.149 31.149 31.691 -0.542 RESID 153 (K): H 8.704 8.704 8.296 0.408 RESID 154 (L): N 128.976 128.976 121.236 7.740 RESID 154 (L): HA 4.400 4.400 4.768 -0.368 RESID 154 (L): C 175.738 175.738 175.003 0.735 RESID 154 (L): CA 54.836 54.836 54.194 0.642 RESID 154 (L): CB 44.584 44.584 45.080 -0.496 RESID 154 (L): H 7.599 7.599 7.792 -0.193 RESID 155 (G): N 114.557 114.557 107.245 7.312 RESID 155 (G): C 173.229 173.229 174.555 -1.326 RESID 155 (G): CA 44.951 44.951 46.346 -1.395 RESID 155 (G): H 9.117 9.117 8.515 0.602 RESID 156 (R): N 121.869 121.869 120.281 1.588 RESID 156 (R): HA 3.441 3.441 4.219 -0.778 RESID 156 (R): C 177.951 177.951 178.433 -0.482 RESID 156 (R): CA 60.646 60.646 58.733 1.913 RESID 156 (R): CB 31.081 31.081 30.523 0.558 RESID 156 (R): H 8.583 8.583 8.243 0.340 RESID 157 (K): N 118.128 118.128 119.342 -1.214 RESID 157 (K): HA 3.952 3.952 4.178 -0.226 RESID 157 (K): C 179.835 179.835 178.502 1.333 RESID 157 (K): CA 59.567 59.567 60.021 -0.454 RESID 157 (K): CB 31.338 31.338 32.070 -0.732 RESID 157 (K): H 8.716 8.716 8.224 0.492 RESID 158 (D): N 120.485 120.485 119.484 1.001 RESID 158 (D): HA 4.416 4.416 4.438 -0.022 RESID 158 (D): C 178.566 178.566 178.275 0.291 RESID 158 (D): CA 57.221 57.221 57.688 -0.467 RESID 158 (D): CB 40.631 40.631 40.514 0.117 RESID 158 (D): H 8.121 8.121 8.419 -0.298 RESID 159 (A): N 122.311 122.311 120.931 1.380 RESID 159 (A): HA 3.771 3.771 4.231 -0.460 RESID 159 (A): C 179.212 179.212 179.703 -0.491 RESID 159 (A): CA 55.347 55.347 55.034 0.313 RESID 159 (A): CB 18.347 18.347 18.425 -0.078 RESID 159 (A): H 8.555 8.555 8.281 0.274 RESID 160 (E): N 115.994 115.994 118.552 -2.558 RESID 160 (E): HA 3.768 3.768 3.917 -0.149 RESID 160 (E): C 177.305 177.305 179.198 -1.893 RESID 160 (E): CA 60.672 60.672 59.342 1.330 RESID 160 (E): CB 28.416 28.416 29.706 -1.290 RESID 160 (E): H 8.300 8.300 7.801 0.499 RESID 161 (R): N 117.450 117.450 118.265 -0.815 RESID 161 (R): HA 3.876 3.876 3.961 -0.085 RESID 161 (R): C 179.290 179.290 177.991 1.299 RESID 161 (R): CA 59.310 59.310 58.890 0.420 RESID 161 (R): CB 29.982 29.982 30.069 -0.087 RESID 161 (R): H 7.784 7.784 8.360 -0.576 RESID 162 (Q): N 117.113 117.113 117.216 -0.103 RESID 162 (Q): HA 3.867 3.867 4.171 -0.304 RESID 162 (Q): C 179.546 179.546 177.800 1.746 RESID 162 (Q): CA 59.001 59.001 57.735 1.266 RESID 162 (Q): CB 28.535 28.535 28.797 -0.262 RESID 162 (Q): H 7.816 7.816 7.815 0.001 RESID 163 (L): N 119.516 119.516 120.575 -1.059 RESID 163 (L): HA 3.820 3.820 4.003 -0.183 RESID 163 (L): C 179.443 179.443 177.229 2.214 RESID 163 (L): CA 57.973 57.973 57.233 0.740 RESID 163 (L): CB 43.303 43.303 42.368 0.935 RESID 163 (L): H 8.251 8.251 7.915 0.336 RESID 164 (L): N 117.732 117.732 115.906 1.826 RESID 164 (L): HA 4.204 4.204 4.329 -0.125 RESID 164 (L): C 175.694 175.694 177.188 -1.494 RESID 164 (L): CA 55.596 55.596 54.764 0.832 RESID 164 (L): CB 39.922 39.922 41.541 -1.619 RESID 164 (L): H 8.065 8.065 7.480 0.585 RESID 165 (S): N 116.327 116.327 116.820 -0.493 RESID 165 (S): HA 4.306 4.306 4.285 0.021 RESID 165 (S): C 173.599 173.599 175.570 -1.971 RESID 165 (S): CA 59.789 59.789 60.935 -1.146 RESID 165 (S): CB 64.024 64.024 63.744 0.280 RESID 165 (S): H 7.044 7.044 7.364 -0.320 RESID 166 (F): N 123.590 123.590 116.421 7.169 RESID 166 (F): HA 4.322 4.322 4.882 -0.560 RESID 166 (F): C 176.883 176.883 176.132 0.751 RESID 166 (F): CA 59.921 59.921 56.398 3.523 RESID 166 (F): CB 39.126 39.126 39.251 -0.125 RESID 166 (F): H 8.551 8.551 6.607 1.944 RESID 167 (G): N 113.780 113.780 109.453 4.327 RESID 167 (G): C 174.067 174.067 174.964 -0.897 RESID 167 (G): CA 44.712 44.712 45.053 -0.341 RESID 167 (G): H 8.274 8.274 8.278 -0.004 RESID 168 (N): N 119.981 119.981 119.017 0.964 RESID 168 (N): HA 5.072 5.072 4.761 0.311 RESID 168 (N): CA 50.267 50.267 51.826 -1.559 RESID 168 (N): CB 38.625 38.625 37.623 1.002 RESID 168 (N): H 6.968 6.968 7.909 -0.941 RESID 169 (P): HA 4.495 4.495 4.661 -0.166 RESID 169 (P): C 177.812 177.812 176.746 1.066 RESID 169 (P): CA 61.606 61.606 62.631 -1.025 RESID 169 (P): CB 33.212 33.212 33.044 0.168 RESID 170 (R): N 123.256 123.256 119.294 3.962 RESID 170 (R): HA 3.827 3.827 4.026 -0.199 RESID 170 (R): C 176.996 176.996 177.537 -0.541 RESID 170 (R): CA 58.878 58.878 56.985 1.893 RESID 170 (R): CB 29.917 29.917 29.741 0.176 RESID 170 (R): H 8.706 8.706 8.478 0.228 RESID 171 (G): N 114.429 114.429 110.412 4.017 RESID 171 (G): C 176.003 176.003 174.975 1.028 RESID 171 (G): CA 45.797 45.797 44.981 0.816 RESID 171 (G): H 9.521 9.521 8.899 0.622 RESID 172 (T): N 120.873 120.873 121.785 -0.912 RESID 172 (T): HA 5.278 5.278 4.865 0.413 RESID 172 (T): C 174.172 174.172 173.987 0.185 RESID 172 (T): CA 64.712 64.712 64.940 -0.228 RESID 172 (T): CB 67.854 67.854 68.609 -0.755 RESID 172 (T): H 7.842 7.842 7.601 0.241 RESID 173 (F): N 122.731 122.731 124.193 -1.462 RESID 173 (F): HA 6.031 6.031 5.912 0.119 RESID 173 (F): C 172.323 172.323 173.052 -0.729 RESID 173 (F): CA 55.355 55.355 55.411 -0.056 RESID 173 (F): CB 44.674 44.674 42.893 1.781 RESID 173 (F): H 8.322 8.322 7.815 0.507 RESID 174 (L): N 114.345 114.345 113.991 0.354 RESID 174 (L): HA 4.789 4.789 4.761 0.028 RESID 174 (L): C 174.904 174.904 174.543 0.361 RESID 174 (L): CA 54.643 54.643 54.644 -0.000 RESID 174 (L): CB 45.523 45.523 45.546 -0.023 RESID 174 (L): H 8.963 8.963 8.913 0.050 RESID 175 (I): N 119.920 119.920 120.151 -0.231 RESID 175 (I): HA 5.622 5.622 4.773 0.849 RESID 175 (I): C 172.685 172.685 175.717 -3.032 RESID 175 (I): CA 60.470 60.470 59.881 0.589 RESID 175 (I): CB 40.167 40.167 38.479 1.688 RESID 175 (I): H 9.366 9.366 8.408 0.958 RESID 176 (R): N 124.071 124.071 125.568 -1.497 RESID 176 (R): HA 5.195 5.195 4.967 0.228 RESID 176 (R): C 175.314 175.314 174.525 0.789 RESID 176 (R): CA 52.515 52.515 53.650 -1.135 RESID 176 (R): CB 34.349 34.349 33.288 1.061 RESID 176 (R): H 9.102 9.102 8.600 0.502 RESID 177 (E): N 121.893 121.893 121.550 0.343 RESID 177 (E): HA 4.198 4.198 4.405 -0.207 RESID 177 (E): C 176.503 176.503 175.710 0.793 RESID 177 (E): CA 58.251 58.251 55.972 2.279 RESID 177 (E): CB 30.408 30.408 31.122 -0.714 RESID 177 (E): H 8.838 8.838 8.618 0.220 RESID 178 (S): N 115.898 115.898 117.091 -1.193 RESID 178 (S): HA 4.688 4.688 4.399 0.289 RESID 178 (S): C 176.500 176.500 174.979 1.521 RESID 178 (S): CA 57.187 57.187 57.670 -0.483 RESID 178 (S): CB 63.865 63.865 63.466 0.399 RESID 178 (S): H 7.847 7.847 8.536 -0.689 RESID 179 (E): N 131.171 131.171 127.459 3.712 RESID 179 (E): HA 4.197 4.197 4.323 -0.126 RESID 179 (E): C 178.436 178.436 177.391 1.045 RESID 179 (E): CA 58.352 58.352 57.901 0.451 RESID 179 (E): CB 31.059 31.059 29.414 1.645 RESID 179 (E): H 10.901 10.901 8.881 2.020 RESID 180 (T): N 109.814 109.814 112.545 -2.731 RESID 180 (T): HA 4.239 4.239 4.316 -0.077 RESID 180 (T): C 175.768 175.768 174.803 0.965 RESID 180 (T): CA 63.440 63.440 63.502 -0.062 RESID 180 (T): CB 70.734 70.734 69.876 0.858 RESID 180 (T): H 8.271 8.271 7.766 0.505 RESID 181 (T): N 119.865 119.865 119.788 0.077 RESID 181 (T): HA 4.389 4.389 4.482 -0.093 RESID 181 (T): C 173.086 173.086 173.106 -0.020 RESID 181 (T): CA 61.269 61.269 61.296 -0.027 RESID 181 (T): CB 70.122 70.122 69.942 0.180 RESID 181 (T): H 7.822 7.822 7.652 0.170 RESID 182 (K): N 128.057 128.057 126.549 1.508 RESID 182 (K): HA 4.115 4.115 4.316 -0.201 RESID 182 (K): C 178.198 178.198 177.874 0.324 RESID 182 (K): CA 57.662 57.662 56.935 0.727 RESID 182 (K): CB 31.598 31.598 32.488 -0.890 RESID 182 (K): H 8.541 8.541 8.638 -0.097 RESID 183 (G): N 114.078 114.078 110.519 3.559 RESID 183 (G): C 173.097 173.097 173.514 -0.417 RESID 183 (G): CA 45.460 45.460 45.004 0.456 RESID 183 (G): H 8.795 8.795 8.943 -0.148 RESID 184 (A): N 121.093 121.093 121.221 -0.128 RESID 184 (A): HA 4.915 4.915 4.918 -0.003 RESID 184 (A): C 176.073 176.073 174.753 1.320 RESID 184 (A): CA 49.746 49.746 50.622 -0.876 RESID 184 (A): CB 20.172 20.172 21.378 -1.206 RESID 184 (A): H 7.564 7.564 7.436 0.128 RESID 185 (Y): N 117.702 117.702 116.201 1.501 RESID 185 (Y): HA 5.180 5.180 4.752 0.428 RESID 185 (Y): C 174.304 174.304 173.118 1.186 RESID 185 (Y): CA 57.031 57.031 56.723 0.308 RESID 185 (Y): CB 42.523 42.523 40.415 2.108 RESID 185 (Y): H 8.936 8.936 7.885 1.051 RESID 186 (S): N 116.540 116.540 114.119 2.421 RESID 186 (S): HA 5.628 5.628 5.446 0.182 RESID 186 (S): C 172.810 172.810 173.021 -0.211 RESID 186 (S): CA 56.897 56.897 57.284 -0.387 RESID 186 (S): CB 65.317 65.317 66.637 -1.320 RESID 186 (S): H 9.777 9.777 9.135 0.642 RESID 187 (L): N 129.614 129.614 125.951 3.663 RESID 187 (L): HA 5.265 5.265 4.773 0.492 RESID 187 (L): C 174.969 174.969 175.367 -0.398 RESID 187 (L): CA 53.688 53.688 54.490 -0.802 RESID 187 (L): CB 43.853 43.853 44.353 -0.500 RESID 187 (L): H 9.657 9.657 8.449 1.208 RESID 188 (S): N 126.012 126.012 121.206 4.806 RESID 188 (S): HA 5.325 5.325 5.738 -0.413 RESID 188 (S): C 172.258 172.258 173.676 -1.418 RESID 188 (S): CA 58.618 58.618 56.743 1.875 RESID 188 (S): CB 65.130 65.130 64.496 0.634 RESID 188 (S): H 9.166 9.166 8.992 0.174 RESID 189 (I): N 123.475 123.475 120.977 2.498 RESID 189 (I): HA 4.813 4.813 5.388 -0.575 RESID 189 (I): C 174.311 174.311 173.966 0.345 RESID 189 (I): CA 59.760 59.760 58.380 1.380 RESID 189 (I): CB 44.034 44.034 42.950 1.084 RESID 189 (I): H 9.047 9.047 8.976 0.071 RESID 190 (R): N 127.235 127.235 123.107 4.128 RESID 190 (R): HA 4.376 4.376 4.492 -0.116 RESID 190 (R): C 172.691 172.691 174.333 -1.642 RESID 190 (R): CA 56.507 56.507 55.933 0.574 RESID 190 (R): CB 31.700 31.700 30.137 1.563 RESID 190 (R): H 9.005 9.005 8.025 0.980 RESID 191 (D): N 130.124 130.124 124.916 5.208 RESID 191 (D): HA 5.354 5.354 4.406 0.948 RESID 191 (D): C 174.454 174.454 174.351 0.103 RESID 191 (D): CA 51.797 51.797 52.745 -0.948 RESID 191 (D): CB 45.171 45.171 43.180 1.991 RESID 191 (D): H 9.150 9.150 7.651 1.499 RESID 192 (W): N 120.960 120.960 122.613 -1.653 RESID 192 (W): HA 4.891 4.891 5.148 -0.257 RESID 192 (W): C 174.992 174.992 175.615 -0.623 RESID 192 (W): CA 57.815 57.815 54.872 2.943 RESID 192 (W): CB 33.061 33.061 31.587 1.474 RESID 192 (W): H 8.367 8.367 7.319 1.048 RESID 193 (D): N 122.767 122.767 117.841 4.926 RESID 193 (D): HA 3.870 3.870 4.437 -0.567 RESID 193 (D): C 173.852 173.852 176.490 -2.638 RESID 193 (D): CA 53.519 53.519 54.962 -1.443 RESID 193 (D): CB 43.310 43.310 40.864 2.446 RESID 193 (D): H 6.718 6.718 8.609 -1.891 RESID 194 (D): N 115.219 115.219 116.523 -1.304 RESID 194 (D): HA 3.850 3.850 3.588 0.262 RESID 194 (D): C 176.269 176.269 175.968 0.301 RESID 194 (D): CA 55.552 55.552 54.898 0.654 RESID 194 (D): CB 40.575 40.575 40.040 0.535 RESID 194 (D): H 7.862 7.862 8.388 -0.526 RESID 195 (M): N 118.867 118.867 117.313 1.554 RESID 195 (M): HA 4.367 4.367 4.296 0.071 RESID 195 (M): C 177.608 177.608 177.768 -0.160 RESID 195 (M): CA 56.737 56.737 57.567 -0.830 RESID 195 (M): CB 33.619 33.619 33.758 -0.139 RESID 195 (M): H 8.164 8.164 8.860 -0.696 RESID 196 (K): N 118.981 118.981 115.811 3.170 RESID 196 (K): HA 4.076 4.076 4.423 -0.347 RESID 196 (K): C 177.446 177.446 177.622 -0.176 RESID 196 (K): CA 56.146 56.146 55.508 0.638 RESID 196 (K): CB 33.482 33.482 33.401 0.081 RESID 196 (K): H 9.193 9.193 8.229 0.964 RESID 197 (G): N 108.873 108.873 110.078 -1.205 RESID 197 (G): C 175.457 175.457 172.361 3.096 RESID 197 (G): CA 45.187 45.187 45.351 -0.164 RESID 197 (G): H 7.456 7.456 8.043 -0.587 RESID 198 (D): N 127.134 127.134 118.489 8.645 RESID 198 (D): HA 5.128 5.128 4.858 0.270 RESID 198 (D): C 175.202 175.202 173.661 1.541 RESID 198 (D): CA 55.502 55.502 53.824 1.678 RESID 198 (D): CB 41.519 41.519 43.661 -2.142 RESID 198 (D): H 8.860 8.860 7.979 0.881 RESID 199 (H): N 119.757 119.757 122.713 -2.956 RESID 199 (H): HA 4.730 4.730 4.761 -0.031 RESID 199 (H): C 171.030 171.030 172.653 -1.623 RESID 199 (H): CA 55.924 55.924 56.334 -0.410 RESID 199 (H): CB 29.531 29.531 33.267 -3.736 RESID 199 (H): H 8.507 8.507 8.423 0.084 RESID 200 (V): N 119.858 119.858 122.205 -2.347 RESID 200 (V): HA 4.785 4.785 4.358 0.427 RESID 200 (V): C 175.163 175.163 173.817 1.346 RESID 200 (V): CA 60.291 60.291 60.633 -0.342 RESID 200 (V): CB 34.530 34.530 32.748 1.782 RESID 200 (V): H 8.705 8.705 7.849 0.856 RESID 201 (K): N 125.858 125.858 126.279 -0.421 RESID 201 (K): HA 4.414 4.414 4.540 -0.126 RESID 201 (K): C 173.985 173.985 174.478 -0.493 RESID 201 (K): CA 55.461 55.461 53.518 1.943 RESID 201 (K): CB 38.261 38.261 35.413 2.848 RESID 201 (K): H 8.653 8.653 8.840 -0.187 RESID 202 (H): N 118.633 118.633 121.991 -3.358 RESID 202 (H): HA 5.677 5.677 5.738 -0.061 RESID 202 (H): C 174.457 174.457 174.958 -0.501 RESID 202 (H): CA 54.413 54.413 54.157 0.255 RESID 202 (H): CB 34.245 34.245 33.309 0.936 RESID 202 (H): H 8.506 8.506 8.310 0.196 RESID 203 (Y): N 122.086 122.086 124.234 -2.148 RESID 203 (Y): HA 4.954 4.954 4.591 0.363 RESID 203 (Y): C 175.117 175.117 174.825 0.292 RESID 203 (Y): CA 56.986 56.986 56.628 0.358 RESID 203 (Y): CB 41.477 41.477 39.257 2.220 RESID 203 (Y): H 9.882 9.882 8.837 1.045 RESID 204 (K): N 125.076 125.076 126.658 -1.582 RESID 204 (K): HA 4.538 4.538 4.423 0.115 RESID 204 (K): C 175.565 175.565 175.479 0.086 RESID 204 (K): CA 56.260 56.260 55.843 0.416 RESID 204 (K): CB 32.482 32.482 31.879 0.603 RESID 204 (K): H 9.643 9.643 8.584 1.059 RESID 205 (I): N 127.477 127.477 127.688 -0.211 RESID 205 (I): HA 4.400 4.400 4.027 0.373 RESID 205 (I): C 175.288 175.288 174.911 0.377 RESID 205 (I): CA 60.355 60.355 60.047 0.308 RESID 205 (I): CB 39.420 39.420 39.803 -0.383 RESID 205 (I): H 9.119 9.119 8.467 0.652 RESID 206 (R): N 126.517 126.517 123.972 2.545 RESID 206 (R): HA 4.619 4.619 4.674 -0.055 RESID 206 (R): C 173.595 173.595 174.537 -0.942 RESID 206 (R): CA 54.119 54.119 54.585 -0.466 RESID 206 (R): CB 33.001 33.001 32.485 0.516 RESID 206 (R): H 8.165 8.165 8.189 -0.024 RESID 207 (K): N 119.528 119.528 121.125 -1.597 RESID 207 (K): HA 4.922 4.922 4.737 0.185 RESID 207 (K): C 177.308 177.308 176.389 0.919 RESID 207 (K): CA 54.149 54.149 55.094 -0.945 RESID 207 (K): CB 35.274 35.274 33.683 1.591 RESID 207 (K): H 8.464 8.464 8.392 0.072 RESID 208 (L): N 129.722 129.722 127.064 2.658 RESID 208 (L): HA 4.435 4.435 4.245 0.190 RESID 208 (L): C 178.250 178.250 177.931 0.319 RESID 208 (L): CA 54.456 54.456 55.001 -0.545 RESID 208 (L): CB 43.001 43.001 42.971 0.029 RESID 208 (L): H 8.645 8.645 8.695 -0.050 RESID 209 (D): N 124.604 124.604 122.300 2.304 RESID 209 (D): HA 4.272 4.272 4.515 -0.243 RESID 209 (D): C 176.929 176.929 176.237 0.692 RESID 209 (D): CA 56.874 56.874 56.074 0.800 RESID 209 (D): CB 40.172 40.172 40.849 -0.677 RESID 209 (D): H 8.824 8.824 8.703 0.121 RESID 210 (N): N 116.327 116.327 114.226 2.101 RESID 210 (N): HA 4.643 4.643 4.731 -0.088 RESID 210 (N): C 174.877 174.877 174.842 0.035 RESID 210 (N): CA 52.879 52.879 52.532 0.347 RESID 210 (N): CB 37.939 37.939 38.350 -0.411 RESID 210 (N): H 8.341 8.341 7.968 0.373 RESID 211 (G): N 107.738 107.738 106.915 0.823 RESID 211 (G): C 172.971 172.971 173.777 -0.806 RESID 211 (G): CA 45.442 45.442 44.605 0.837 RESID 211 (G): H 7.485 7.485 7.693 -0.208 RESID 212 (G): N 109.568 109.568 105.317 4.251 RESID 212 (G): C 173.174 173.174 171.914 1.260 RESID 212 (G): CA 44.363 44.363 43.324 1.039 RESID 212 (G): H 8.177 8.177 7.449 0.728 RESID 213 (Y): N 117.910 117.910 116.500 1.410 RESID 213 (Y): HA 5.575 5.575 5.299 0.276 RESID 213 (Y): C 177.165 177.165 174.720 2.445 RESID 213 (Y): CA 57.685 57.685 56.569 1.117 RESID 213 (Y): CB 41.612 41.612 43.065 -1.453 RESID 213 (Y): H 9.351 9.351 8.415 0.936 RESID 214 (Y): N 116.298 116.298 115.879 0.419 RESID 214 (Y): HA 5.245 5.245 5.333 -0.088 RESID 214 (Y): C 172.594 172.594 173.730 -1.136 RESID 214 (Y): CA 57.892 57.892 56.789 1.103 RESID 214 (Y): CB 41.156 41.156 40.029 1.127 RESID 214 (Y): H 9.170 9.170 8.364 0.806 RESID 215 (I): N 120.631 120.631 122.434 -1.803 RESID 215 (I): HA 4.463 4.463 4.176 0.287 RESID 215 (I): C 176.853 176.853 176.314 0.539 RESID 215 (I): CA 63.389 63.389 61.746 1.643 RESID 215 (I): CB 40.382 40.382 38.329 2.053 RESID 215 (I): H 9.794 9.794 8.471 1.323 RESID 216 (T): N 114.647 114.647 113.878 0.769 RESID 216 (T): HA 5.135 5.135 4.618 0.517 RESID 216 (T): CA 58.086 58.086 61.006 -2.920 RESID 216 (T): CB 69.977 69.977 71.403 -1.426 RESID 216 (T): H 8.851 8.851 7.419 1.432 RESID 217 (T): HA 3.337 3.337 4.529 -1.192 RESID 217 (T): C 175.574 175.574 175.402 0.172 RESID 217 (T): CA 64.861 64.861 63.279 1.582 RESID 217 (T): CB 68.837 68.837 68.934 -0.097 RESID 218 (R): N 118.089 118.089 120.261 -2.172 RESID 218 (R): HA 4.099 4.099 4.483 -0.384 RESID 218 (R): C 175.508 175.508 175.231 0.277 RESID 218 (R): CA 57.080 57.080 54.860 2.220 RESID 218 (R): CB 30.414 30.414 30.800 -0.386 RESID 218 (R): H 7.845 7.845 7.545 0.300 RESID 219 (A): N 124.301 124.301 122.595 1.706 RESID 219 (A): HA 4.329 4.329 4.272 0.057 RESID 219 (A): C 172.715 172.715 174.680 -1.965 RESID 219 (A): CA 51.826 51.826 51.912 -0.086 RESID 219 (A): CB 19.726 19.726 20.784 -1.058 RESID 219 (A): H 7.795 7.795 7.321 0.474 RESID 220 (Q): N 119.702 119.702 121.030 -1.328 RESID 220 (Q): HA 5.053 5.053 5.297 -0.244 RESID 220 (Q): C 175.431 175.431 173.809 1.622 RESID 220 (Q): CA 53.347 53.347 53.949 -0.602 RESID 220 (Q): CB 31.406 31.406 31.356 0.050 RESID 220 (Q): H 7.785 7.785 7.577 0.208 RESID 221 (F): N 118.122 118.122 121.560 -3.438 RESID 221 (F): HA 4.890 4.890 4.927 -0.037 RESID 221 (F): C 175.854 175.854 175.323 0.531 RESID 221 (F): CA 57.106 57.106 56.414 0.692 RESID 221 (F): CB 44.030 44.030 43.214 0.816 RESID 221 (F): H 9.237 9.237 9.056 0.181 RESID 222 (E): N 122.100 122.100 118.773 3.327 RESID 222 (E): HA 4.221 4.221 4.349 -0.128 RESID 222 (E): C 176.880 176.880 176.362 0.518 RESID 222 (E): CA 59.536 59.536 57.025 2.511 RESID 222 (E): CB 30.727 30.727 30.641 0.086 RESID 222 (E): H 9.104 9.104 8.768 0.336 RESID 223 (T): N 101.818 101.818 109.198 -7.380 RESID 223 (T): HA 4.924 4.924 4.869 0.055 RESID 223 (T): C 174.750 174.750 174.793 -0.043 RESID 223 (T): CA 58.343 58.343 59.072 -0.729 RESID 223 (T): CB 73.230 73.230 72.220 1.010 RESID 223 (T): H 7.345 7.345 7.515 -0.170 RESID 224 (L): N 121.049 121.049 122.393 -1.344 RESID 224 (L): HA 3.641 3.641 3.774 -0.133 RESID 224 (L): C 178.340 178.340 178.427 -0.087 RESID 224 (L): CA 57.040 57.040 57.915 -0.875 RESID 224 (L): CB 41.998 41.998 41.445 0.553 RESID 224 (L): H 8.740 8.740 8.804 -0.064 RESID 225 (Q): N 118.131 118.131 118.711 -0.580 RESID 225 (Q): HA 3.967 3.967 3.225 0.742 RESID 225 (Q): C 178.196 178.196 178.060 0.136 RESID 225 (Q): CA 59.804 59.804 58.748 1.056 RESID 225 (Q): CB 27.997 27.997 28.262 -0.265 RESID 225 (Q): H 8.762 8.762 8.356 0.406 RESID 226 (Q): N 119.113 119.113 117.918 1.195 RESID 226 (Q): HA 3.963 3.963 3.939 0.024 RESID 226 (Q): C 177.938 177.938 178.301 -0.363 RESID 226 (Q): CA 58.794 58.794 58.142 0.652 RESID 226 (Q): CB 29.488 29.488 28.431 1.057 RESID 226 (Q): H 7.876 7.876 8.026 -0.150 RESID 227 (L): N 123.782 123.782 120.994 2.788 RESID 227 (L): HA 2.130 2.130 2.349 -0.219 RESID 227 (L): C 177.375 177.375 178.291 -0.916 RESID 227 (L): CA 59.200 59.200 57.474 1.726 RESID 227 (L): CB 41.624 41.624 41.820 -0.196 RESID 227 (L): H 7.029 7.029 7.565 -0.536 RESID 228 (V): N 119.694 119.694 118.555 1.139 RESID 228 (V): HA 2.766 2.766 3.276 -0.510 RESID 228 (V): C 178.577 178.577 178.274 0.303 RESID 228 (V): CA 66.455 66.455 66.135 0.320 RESID 228 (V): CB 31.304 31.304 30.550 0.754 RESID 228 (V): H 7.972 7.972 7.836 0.136 RESID 229 (Q): N 119.975 119.975 116.280 3.695 RESID 229 (Q): HA 3.736 3.736 3.957 -0.221 RESID 229 (Q): C 178.367 178.367 177.495 0.872 RESID 229 (Q): CA 59.162 59.162 58.336 0.827 RESID 229 (Q): CB 28.056 28.056 28.229 -0.173 RESID 229 (Q): H 8.106 8.106 7.821 0.285 RESID 230 (H): N 118.594 118.594 117.455 1.139 RESID 230 (H): HA 4.007 4.007 4.408 -0.401 RESID 230 (H): C 177.663 177.663 177.461 0.202 RESID 230 (H): CA 60.239 60.239 58.392 1.847 RESID 230 (H): CB 30.642 30.642 30.375 0.267 RESID 230 (H): H 7.629 7.629 7.369 0.260 RESID 231 (Y): N 114.527 114.527 120.595 -6.068 RESID 231 (Y): HA 4.877 4.877 4.623 0.254 RESID 231 (Y): C 175.464 175.464 177.940 -2.476 RESID 231 (Y): CA 60.105 60.105 60.666 -0.561 RESID 231 (Y): CB 37.523 37.523 37.923 -0.400 RESID 231 (Y): H 7.451 7.451 7.892 -0.441 RESID 232 (S): N 114.292 114.292 114.989 -0.697 RESID 232 (S): HA 4.834 4.834 4.309 0.525 RESID 232 (S): C 175.106 175.106 175.865 -0.759 RESID 232 (S): CA 59.868 59.868 61.114 -1.246 RESID 232 (S): CB 63.342 63.342 62.594 0.748 RESID 232 (S): H 7.613 7.613 7.865 -0.252 RESID 233 (E): N 121.606 121.606 119.667 1.939 RESID 233 (E): HA 4.162 4.162 4.122 0.040 RESID 233 (E): C 176.709 176.709 176.353 0.356 RESID 233 (E): CA 57.553 57.553 58.831 -1.278 RESID 233 (E): CB 30.558 30.558 30.458 0.100 RESID 233 (E): H 7.257 7.257 7.766 -0.509 RESID 234 (R): N 115.876 115.876 114.397 1.479 RESID 234 (R): HA 4.222 4.222 4.500 -0.278 RESID 234 (R): C 172.677 172.677 173.356 -0.679 RESID 234 (R): CA 54.614 54.614 54.931 -0.317 RESID 234 (R): CB 31.710 31.710 31.632 0.078 RESID 234 (R): H 7.551 7.551 7.360 0.191 RESID 235 (A): N 121.840 121.840 121.254 0.586 RESID 235 (A): HA 3.863 3.863 4.607 -0.744 RESID 235 (A): C 177.987 177.987 176.811 1.176 RESID 235 (A): CA 54.768 54.768 51.375 3.393 RESID 235 (A): CB 18.026 18.026 18.965 -0.939 RESID 235 (A): H 8.388 8.388 8.399 -0.011 RESID 236 (A): N 115.506 115.506 126.478 -10.972 RESID 236 (A): HA 3.977 3.977 4.219 -0.242 RESID 236 (A): C 176.713 176.713 177.548 -0.835 RESID 236 (A): CA 52.520 52.520 52.142 0.378 RESID 236 (A): CB 18.739 18.739 18.323 0.416 RESID 236 (A): H 8.231 8.231 8.533 -0.302 RESID 237 (G): N 105.045 105.045 105.675 -0.630 RESID 237 (G): C 175.737 175.737 173.799 1.938 RESID 237 (G): CA 45.199 45.199 44.916 0.283 RESID 237 (G): H 8.229 8.229 7.325 0.904 RESID 238 (L): N 119.594 119.594 118.867 0.727 RESID 238 (L): HA 4.104 4.104 4.700 -0.596 RESID 238 (L): C 176.522 176.522 176.583 -0.061 RESID 238 (L): CA 54.433 54.433 53.021 1.412 RESID 238 (L): CB 42.327 42.327 44.271 -1.944 RESID 238 (L): H 8.053 8.053 7.526 0.527 RESID 239 (C): N 117.044 117.044 120.092 -3.048 RESID 239 (C): HA 4.239 4.239 4.488 -0.249 RESID 239 (C): C 173.217 173.217 175.063 -1.846 RESID 239 (C): CA 58.368 58.368 59.768 -1.400 RESID 239 (C): CB 28.708 28.708 28.586 0.122 RESID 239 (C): H 7.375 7.375 8.996 -1.621 RESID 240 (C): N 114.944 114.944 118.434 -3.490 RESID 240 (C): HA 4.441 4.441 4.708 -0.267 RESID 240 (C): C 170.418 170.418 173.633 -3.215 RESID 240 (C): CA 56.236 56.236 57.321 -1.085 RESID 240 (C): CB 29.369 29.369 30.984 -1.615 RESID 240 (C): H 7.346 7.346 7.827 -0.481 RESID 241 (R): N 117.257 117.257 119.864 -2.607 RESID 241 (R): HA 4.058 4.058 4.266 -0.208 RESID 241 (R): C 174.896 174.896 175.007 -0.111 RESID 241 (R): CA 56.031 56.031 55.450 0.581 RESID 241 (R): CB 31.439 31.439 30.878 0.561 RESID 241 (R): H 7.880 7.880 8.314 -0.434 RESID 242 (L): N 120.246 120.246 121.482 -1.236 RESID 242 (L): HA 3.902 3.902 4.669 -0.767 RESID 242 (L): C 176.637 176.637 176.206 0.431 RESID 242 (L): CA 54.528 54.528 53.896 0.632 RESID 242 (L): CB 38.338 38.338 39.836 -1.498 RESID 242 (L): H 7.667 7.667 8.872 -1.205 RESID 243 (V): N 123.817 123.817 120.129 3.688 RESID 243 (V): HA 3.936 3.936 4.240 -0.304 RESID 243 (V): CA 64.709 64.709 61.991 2.718 RESID 243 (V): CB 34.113 34.113 32.621 1.492 RESID 243 (V): H 8.345 8.345 7.632 0.713 RESID 244 (V): HA 4.922 4.922 4.678 0.244 RESID 244 (V): CA 58.000 58.000 58.457 -0.457 RESID 244 (V): CB 34.925 34.925 33.737 1.188 RESID 245 (P): HA 3.859 3.859 4.571 -0.712 RESID 245 (P): C 176.361 176.361 175.527 0.834 RESID 245 (P): CA 61.513 61.513 61.612 -0.099 RESID 245 (P): CB 32.193 32.193 33.628 -1.435 RESID 246 (C): N 123.122 123.122 118.946 4.176 RESID 246 (C): HA 3.788 3.788 4.773 -0.985 RESID 246 (C): C 172.963 172.963 172.998 -0.035 RESID 246 (C): CA 60.225 60.225 57.011 3.214 RESID 246 (C): CB 27.792 27.792 29.544 -1.752 RESID 246 (C): H 8.277 8.277 8.094 0.183 RESID 247 (H): N 125.838 125.838 121.874 3.964 RESID 247 (H): HA 4.623 4.623 4.864 -0.241 RESID 247 (H): C 174.280 174.280 174.346 -0.066 RESID 247 (H): CA 56.225 56.225 55.510 0.715 RESID 247 (H): CB 29.394 29.394 32.281 -2.887 RESID 247 (H): H 8.367 8.367 8.517 -0.150 N HA C CA CB H RESID 151 (F): 6.522 0.057 -0.124 -0.477 1.150 0.844 RESID 152 (G): -2.456 ----- 0.801 2.938 ----- -2.158 RESID 153 (K): 5.091 -0.299 -1.104 0.733 -0.542 0.408 RESID 154 (L): 7.740 -0.368 0.735 0.642 -0.496 -0.193 RESID 155 (G): 7.312 ----- -1.326 -1.395 ----- 0.602 RESID 156 (R): 1.588 -0.778 -0.482 1.913 0.558 0.340 RESID 157 (K): -1.214 -0.226 1.333 -0.454 -0.732 0.492 RESID 158 (D): 1.001 -0.022 0.291 -0.467 0.117 -0.298 RESID 159 (A): 1.380 -0.460 -0.491 0.313 -0.078 0.274 RESID 160 (E): -2.558 -0.149 -1.893 1.330 -1.290 0.499 RESID 161 (R): -0.815 -0.085 1.299 0.420 -0.087 -0.576 RESID 162 (Q): -0.103 -0.304 1.746 1.266 -0.262 0.001 RESID 163 (L): -1.059 -0.183 2.214 0.740 0.935 0.336 RESID 164 (L): 1.826 -0.125 -1.494 0.832 -1.619 0.585 RESID 165 (S): -0.493 0.021 -1.971 -1.146 0.280 -0.320 RESID 166 (F): 7.169 -0.560 0.751 3.523 -0.125 1.944 RESID 167 (G): 4.327 ----- -0.897 -0.341 ----- -0.004 RESID 168 (N): 0.964 0.311 ----- -1.559 1.002 -0.941 RESID 169 (P): ----- -0.166 1.066 -1.025 0.168 ----- RESID 170 (R): 3.962 -0.199 -0.541 1.893 0.176 0.228 RESID 171 (G): 4.017 ----- 1.028 0.816 ----- 0.622 RESID 172 (T): -0.912 0.413 0.185 -0.228 -0.755 0.241 RESID 173 (F): -1.462 0.119 -0.729 -0.056 1.781 0.507 RESID 174 (L): 0.354 0.028 0.361 -0.000 -0.023 0.050 RESID 175 (I): -0.231 0.849 -3.032 0.589 1.688 0.958 RESID 176 (R): -1.497 0.228 0.789 -1.135 1.061 0.502 RESID 177 (E): 0.343 -0.207 0.793 2.279 -0.714 0.220 RESID 178 (S): -1.193 0.289 1.521 -0.483 0.399 -0.689 RESID 179 (E): 3.712 -0.126 1.045 0.451 1.645 2.020 RESID 180 (T): -2.731 -0.077 0.965 -0.062 0.858 0.505 RESID 181 (T): 0.077 -0.093 -0.020 -0.027 0.180 0.170 RESID 182 (K): 1.508 -0.201 0.324 0.727 -0.890 -0.097 RESID 183 (G): 3.559 ----- -0.417 0.456 ----- -0.148 RESID 184 (A): -0.128 -0.003 1.320 -0.876 -1.206 0.128 RESID 185 (Y): 1.501 0.428 1.186 0.308 2.108 1.051 RESID 186 (S): 2.421 0.182 -0.211 -0.387 -1.320 0.642 RESID 187 (L): 3.663 0.492 -0.398 -0.802 -0.500 1.208 RESID 188 (S): 4.806 -0.413 -1.418 1.875 0.634 0.174 RESID 189 (I): 2.498 -0.575 0.345 1.380 1.084 0.071 RESID 190 (R): 4.128 -0.116 -1.642 0.574 1.563 0.980 RESID 191 (D): 5.208 0.948 0.103 -0.948 1.991 1.499 RESID 192 (W): -1.653 -0.257 -0.623 2.943 1.474 1.048 RESID 193 (D): 4.926 -0.567 -2.638 -1.443 2.446 -1.891 RESID 194 (D): -1.304 0.262 0.301 0.654 0.535 -0.526 RESID 195 (M): 1.554 0.071 -0.160 -0.830 -0.139 -0.696 RESID 196 (K): 3.170 -0.347 -0.176 0.638 0.081 0.964 RESID 197 (G): -1.205 ----- 3.096 -0.164 ----- -0.587 RESID 198 (D): 8.645 0.270 1.541 1.678 -2.142 0.881 RESID 199 (H): -2.956 -0.031 -1.623 -0.410 -3.736 0.084 RESID 200 (V): -2.347 0.427 1.346 -0.342 1.782 0.856 RESID 201 (K): -0.421 -0.126 -0.493 1.943 2.848 -0.187 RESID 202 (H): -3.358 -0.061 -0.501 0.255 0.936 0.196 RESID 203 (Y): -2.148 0.363 0.292 0.358 2.220 1.045 RESID 204 (K): -1.582 0.115 0.086 0.416 0.603 1.059 RESID 205 (I): -0.211 0.373 0.377 0.308 -0.383 0.652 RESID 206 (R): 2.545 -0.055 -0.942 -0.466 0.516 -0.024 RESID 207 (K): -1.597 0.185 0.919 -0.945 1.591 0.072 RESID 208 (L): 2.658 0.190 0.319 -0.545 0.029 -0.050 RESID 209 (D): 2.304 -0.243 0.692 0.800 -0.677 0.121 RESID 210 (N): 2.101 -0.088 0.035 0.347 -0.411 0.373 RESID 211 (G): 0.823 ----- -0.806 0.837 ----- -0.208 RESID 212 (G): 4.251 ----- 1.260 1.039 ----- 0.728 RESID 213 (Y): 1.410 0.276 2.445 1.117 -1.453 0.936 RESID 214 (Y): 0.419 -0.088 -1.136 1.103 1.127 0.806 RESID 215 (I): -1.803 0.287 0.539 1.643 2.053 1.323 RESID 216 (T): 0.769 0.517 ----- -2.920 -1.426 1.432 RESID 217 (T): ----- -1.192 0.172 1.582 -0.097 ----- RESID 218 (R): -2.172 -0.384 0.277 2.220 -0.386 0.300 RESID 219 (A): 1.706 0.057 -1.965 -0.086 -1.058 0.474 RESID 220 (Q): -1.328 -0.244 1.622 -0.602 0.050 0.208 RESID 221 (F): -3.438 -0.037 0.531 0.692 0.816 0.181 RESID 222 (E): 3.327 -0.128 0.518 2.511 0.086 0.336 RESID 223 (T): -7.380 0.055 -0.043 -0.729 1.010 -0.170 RESID 224 (L): -1.344 -0.133 -0.087 -0.875 0.553 -0.064 RESID 225 (Q): -0.580 0.742 0.136 1.056 -0.265 0.406 RESID 226 (Q): 1.195 0.024 -0.363 0.652 1.057 -0.150 RESID 227 (L): 2.788 -0.219 -0.916 1.726 -0.196 -0.536 RESID 228 (V): 1.139 -0.510 0.303 0.320 0.754 0.136 RESID 229 (Q): 3.695 -0.221 0.872 0.827 -0.173 0.285 RESID 230 (H): 1.139 -0.401 0.202 1.847 0.267 0.260 RESID 231 (Y): -6.068 0.254 -2.476 -0.561 -0.400 -0.441 RESID 232 (S): -0.697 0.525 -0.759 -1.246 0.748 -0.252 RESID 233 (E): 1.939 0.040 0.356 -1.278 0.100 -0.509 RESID 234 (R): 1.479 -0.278 -0.679 -0.317 0.078 0.191 RESID 235 (A): 0.586 -0.744 1.176 3.393 -0.939 -0.011 RESID 236 (A): -10.972 -0.242 -0.835 0.378 0.416 -0.302 RESID 237 (G): -0.630 ----- 1.938 0.283 ----- 0.904 RESID 238 (L): 0.727 -0.596 -0.061 1.412 -1.944 0.527 RESID 239 (C): -3.048 -0.249 -1.846 -1.400 0.122 -1.621 RESID 240 (C): -3.490 -0.267 -3.215 -1.085 -1.615 -0.481 RESID 241 (R): -2.607 -0.208 -0.111 0.581 0.561 -0.434 RESID 242 (L): -1.236 -0.767 0.431 0.632 -1.498 -1.205 RESID 243 (V): 3.688 -0.304 ----- 2.718 1.492 0.713 RESID 244 (V): ----- 0.244 ----- -0.457 1.188 ----- RESID 245 (P): ----- -0.712 0.834 -0.099 -1.435 ----- RESID 246 (C): 4.176 -0.985 -0.035 3.214 -1.752 0.183 RESID 247 (H): 3.964 -0.241 -0.066 0.715 -2.887 -0.150 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 94 Average Difference: -0.807 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 107 Average Difference: 0.032 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 94 Average Difference: -0.030 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 98 Average Difference: -0.420 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 89 Average Difference: -0.128 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 94 Average Difference: -0.205 +/- 0.708 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.176 4.784 RESID 150 (Y): HA 5.227 5.227 3.647 1.580 RESID 150 (Y): C 175.438 175.438 174.869 0.569 RESID 150 (Y): CA 58.736 58.736 57.559 1.177 RESID 150 (Y): CB 38.144 38.144 37.883 0.261 RESID 150 (Y): H 7.694 7.694 8.231 -0.537 RESID 151 (F): N 128.698 128.698 123.446 5.252 RESID 151 (F): HA 4.408 4.408 4.241 0.167 RESID 151 (F): C 175.543 175.543 176.209 -0.666 RESID 151 (F): CA 57.419 57.419 58.056 -0.637 RESID 151 (F): CB 40.339 40.339 39.272 1.067 RESID 151 (F): H 9.252 9.252 7.765 1.487 RESID 152 (G): N 104.455 104.455 106.980 -2.525 RESID 152 (G): C 173.958 173.958 172.534 1.424 RESID 152 (G): CA 47.545 47.545 45.014 2.531 RESID 152 (G): H 5.553 5.553 7.525 -1.972 RESID 153 (K): N 127.586 127.586 121.322 6.264 RESID 153 (K): HA 4.209 4.209 4.575 -0.366 RESID 153 (K): C 174.488 174.488 175.621 -1.133 RESID 153 (K): CA 56.995 56.995 55.816 1.179 RESID 153 (K): CB 31.149 31.149 31.753 -0.604 RESID 153 (K): H 8.704 8.704 8.294 0.410 RESID 154 (L): N 128.976 128.976 121.437 7.539 RESID 154 (L): HA 4.400 4.400 4.867 -0.467 RESID 154 (L): C 175.738 175.738 175.317 0.421 RESID 154 (L): CA 54.836 54.836 54.141 0.695 RESID 154 (L): CB 44.584 44.584 44.386 0.198 RESID 154 (L): H 7.599 7.599 7.974 -0.375 RESID 155 (G): N 114.557 114.557 107.401 7.156 RESID 155 (G): C 173.229 173.229 175.277 -2.048 RESID 155 (G): CA 44.951 44.951 46.348 -1.397 RESID 155 (G): H 9.117 9.117 8.473 0.644 RESID 156 (R): N 121.869 121.869 120.608 1.261 RESID 156 (R): HA 3.441 3.441 4.551 -1.110 RESID 156 (R): C 177.951 177.951 178.529 -0.578 RESID 156 (R): CA 60.646 60.646 58.639 2.007 RESID 156 (R): CB 31.081 31.081 30.451 0.630 RESID 156 (R): H 8.583 8.583 8.381 0.202 RESID 157 (K): N 118.128 118.128 119.111 -0.983 RESID 157 (K): HA 3.952 3.952 4.243 -0.291 RESID 157 (K): C 179.835 179.835 178.399 1.436 RESID 157 (K): CA 59.567 59.567 58.949 0.618 RESID 157 (K): CB 31.338 31.338 32.052 -0.714 RESID 157 (K): H 8.716 8.716 8.094 0.622 RESID 158 (D): N 120.485 120.485 118.956 1.529 RESID 158 (D): HA 4.416 4.416 4.356 0.060 RESID 158 (D): C 178.566 178.566 177.494 1.072 RESID 158 (D): CA 57.221 57.221 57.872 -0.651 RESID 158 (D): CB 40.631 40.631 40.348 0.283 RESID 158 (D): H 8.121 8.121 8.680 -0.559 RESID 159 (A): N 122.311 122.311 121.866 0.445 RESID 159 (A): HA 3.771 3.771 4.154 -0.383 RESID 159 (A): C 179.212 179.212 179.614 -0.402 RESID 159 (A): CA 55.347 55.347 54.958 0.389 RESID 159 (A): CB 18.347 18.347 18.697 -0.350 RESID 159 (A): H 8.555 8.555 8.211 0.344 RESID 160 (E): N 115.994 115.994 117.845 -1.851 RESID 160 (E): HA 3.768 3.768 4.014 -0.246 RESID 160 (E): C 177.305 177.305 179.077 -1.772 RESID 160 (E): CA 60.672 60.672 59.283 1.389 RESID 160 (E): CB 28.416 28.416 29.600 -1.184 RESID 160 (E): H 8.300 8.300 8.092 0.208 RESID 161 (R): N 117.450 117.450 117.782 -0.332 RESID 161 (R): HA 3.876 3.876 4.130 -0.254 RESID 161 (R): C 179.290 179.290 178.220 1.070 RESID 161 (R): CA 59.310 59.310 58.438 0.872 RESID 161 (R): CB 29.982 29.982 30.332 -0.350 RESID 161 (R): H 7.784 7.784 7.822 -0.038 RESID 162 (Q): N 117.113 117.113 119.027 -1.914 RESID 162 (Q): HA 3.867 3.867 3.970 -0.103 RESID 162 (Q): C 179.546 179.546 178.248 1.298 RESID 162 (Q): CA 59.001 59.001 57.685 1.316 RESID 162 (Q): CB 28.535 28.535 28.783 -0.248 RESID 162 (Q): H 7.816 7.816 8.092 -0.276 RESID 163 (L): N 119.516 119.516 121.867 -2.351 RESID 163 (L): HA 3.820 3.820 4.025 -0.205 RESID 163 (L): C 179.443 179.443 177.425 2.018 RESID 163 (L): CA 57.973 57.973 57.760 0.213 RESID 163 (L): CB 43.303 43.303 42.231 1.072 RESID 163 (L): H 8.251 8.251 8.493 -0.242 RESID 164 (L): N 117.732 117.732 114.003 3.729 RESID 164 (L): HA 4.204 4.204 4.420 -0.216 RESID 164 (L): C 175.694 175.694 177.530 -1.836 RESID 164 (L): CA 55.596 55.596 54.463 1.133 RESID 164 (L): CB 39.922 39.922 41.556 -1.634 RESID 164 (L): H 8.065 8.065 7.277 0.788 RESID 165 (S): N 116.327 116.327 116.564 -0.237 RESID 165 (S): HA 4.306 4.306 4.218 0.088 RESID 165 (S): C 173.599 173.599 175.393 -1.794 RESID 165 (S): CA 59.789 59.789 60.737 -0.948 RESID 165 (S): CB 64.024 64.024 63.285 0.739 RESID 165 (S): H 7.044 7.044 7.654 -0.610 RESID 166 (F): N 123.590 123.590 119.208 4.382 RESID 166 (F): HA 4.322 4.322 4.655 -0.333 RESID 166 (F): C 176.883 176.883 176.780 0.103 RESID 166 (F): CA 59.921 59.921 58.055 1.866 RESID 166 (F): CB 39.126 39.126 39.270 -0.144 RESID 166 (F): H 8.551 8.551 6.761 1.790 RESID 167 (G): N 113.780 113.780 106.240 7.540 RESID 167 (G): C 174.067 174.067 174.019 0.048 RESID 167 (G): CA 44.712 44.712 44.893 -0.181 RESID 167 (G): H 8.274 8.274 8.321 -0.047 RESID 168 (N): N 119.981 119.981 118.542 1.439 RESID 168 (N): HA 5.072 5.072 4.944 0.128 RESID 168 (N): CA 50.267 50.267 50.436 -0.169 RESID 168 (N): CB 38.625 38.625 38.243 0.382 RESID 168 (N): H 6.968 6.968 8.339 -1.371 RESID 169 (P): HA 4.495 4.495 4.657 -0.162 RESID 169 (P): C 177.812 177.812 176.790 1.022 RESID 169 (P): CA 61.606 61.606 62.455 -0.849 RESID 169 (P): CB 33.212 33.212 33.049 0.163 RESID 170 (R): N 123.256 123.256 119.276 3.980 RESID 170 (R): HA 3.827 3.827 3.958 -0.131 RESID 170 (R): C 176.996 176.996 177.249 -0.253 RESID 170 (R): CA 58.878 58.878 57.176 1.702 RESID 170 (R): CB 29.917 29.917 28.769 1.148 RESID 170 (R): H 8.706 8.706 8.480 0.226 RESID 171 (G): N 114.429 114.429 111.220 3.209 RESID 171 (G): C 176.003 176.003 175.068 0.935 RESID 171 (G): CA 45.797 45.797 44.758 1.039 RESID 171 (G): H 9.521 9.521 8.460 1.061 RESID 172 (T): N 120.873 120.873 121.640 -0.767 RESID 172 (T): HA 5.278 5.278 4.427 0.851 RESID 172 (T): C 174.172 174.172 173.190 0.982 RESID 172 (T): CA 64.712 64.712 64.470 0.242 RESID 172 (T): CB 67.854 67.854 68.512 -0.658 RESID 172 (T): H 7.842 7.842 7.748 0.094 RESID 173 (F): N 122.731 122.731 124.086 -1.355 RESID 173 (F): HA 6.031 6.031 5.811 0.220 RESID 173 (F): C 172.323 172.323 172.952 -0.629 RESID 173 (F): CA 55.355 55.355 55.220 0.135 RESID 173 (F): CB 44.674 44.674 42.849 1.825 RESID 173 (F): H 8.322 8.322 7.737 0.585 RESID 174 (L): N 114.345 114.345 113.298 1.047 RESID 174 (L): HA 4.789 4.789 4.716 0.073 RESID 174 (L): C 174.904 174.904 174.448 0.456 RESID 174 (L): CA 54.643 54.643 53.845 0.798 RESID 174 (L): CB 45.523 45.523 45.995 -0.472 RESID 174 (L): H 8.963 8.963 8.834 0.129 RESID 175 (I): N 119.920 119.920 120.182 -0.262 RESID 175 (I): HA 5.622 5.622 4.677 0.945 RESID 175 (I): C 172.685 172.685 175.505 -2.820 RESID 175 (I): CA 60.470 60.470 59.702 0.768 RESID 175 (I): CB 40.167 40.167 38.611 1.556 RESID 175 (I): H 9.366 9.366 8.397 0.969 RESID 176 (R): N 124.071 124.071 127.621 -3.550 RESID 176 (R): HA 5.195 5.195 4.778 0.417 RESID 176 (R): C 175.314 175.314 175.156 0.158 RESID 176 (R): CA 52.515 52.515 54.013 -1.498 RESID 176 (R): CB 34.349 34.349 32.732 1.617 RESID 176 (R): H 9.102 9.102 8.392 0.710 RESID 177 (E): N 121.893 121.893 122.183 -0.290 RESID 177 (E): HA 4.198 4.198 4.455 -0.257 RESID 177 (E): C 176.503 176.503 176.325 0.178 RESID 177 (E): CA 58.251 58.251 56.072 2.179 RESID 177 (E): CB 30.408 30.408 31.098 -0.690 RESID 177 (E): H 8.838 8.838 8.714 0.124 RESID 178 (S): N 115.898 115.898 119.006 -3.108 RESID 178 (S): HA 4.688 4.688 4.652 0.036 RESID 178 (S): C 176.500 176.500 174.293 2.207 RESID 178 (S): CA 57.187 57.187 57.334 -0.147 RESID 178 (S): CB 63.865 63.865 64.263 -0.398 RESID 178 (S): H 7.847 7.847 8.364 -0.517 RESID 179 (E): N 131.171 131.171 126.777 4.394 RESID 179 (E): HA 4.197 4.197 4.220 -0.023 RESID 179 (E): C 178.436 178.436 177.254 1.182 RESID 179 (E): CA 58.352 58.352 58.791 -0.439 RESID 179 (E): CB 31.059 31.059 29.277 1.782 RESID 179 (E): H 10.901 10.901 9.018 1.883 RESID 180 (T): N 109.814 109.814 113.918 -4.104 RESID 180 (T): HA 4.239 4.239 4.209 0.030 RESID 180 (T): C 175.768 175.768 174.502 1.266 RESID 180 (T): CA 63.440 63.440 63.656 -0.216 RESID 180 (T): CB 70.734 70.734 69.155 1.579 RESID 180 (T): H 8.271 8.271 7.761 0.510 RESID 181 (T): N 119.865 119.865 118.097 1.768 RESID 181 (T): HA 4.389 4.389 4.463 -0.074 RESID 181 (T): C 173.086 173.086 172.963 0.123 RESID 181 (T): CA 61.269 61.269 61.169 0.101 RESID 181 (T): CB 70.122 70.122 70.577 -0.455 RESID 181 (T): H 7.822 7.822 7.626 0.196 RESID 182 (K): N 128.057 128.057 127.904 0.153 RESID 182 (K): HA 4.115 4.115 4.402 -0.287 RESID 182 (K): C 178.198 178.198 177.700 0.498 RESID 182 (K): CA 57.662 57.662 56.931 0.731 RESID 182 (K): CB 31.598 31.598 32.186 -0.588 RESID 182 (K): H 8.541 8.541 8.587 -0.046 RESID 183 (G): N 114.078 114.078 110.199 3.879 RESID 183 (G): C 173.097 173.097 173.497 -0.400 RESID 183 (G): CA 45.460 45.460 45.219 0.241 RESID 183 (G): H 8.795 8.795 8.701 0.094 RESID 184 (A): N 121.093 121.093 122.890 -1.797 RESID 184 (A): HA 4.915 4.915 5.044 -0.129 RESID 184 (A): C 176.073 176.073 175.297 0.776 RESID 184 (A): CA 49.746 49.746 50.582 -0.836 RESID 184 (A): CB 20.172 20.172 20.966 -0.794 RESID 184 (A): H 7.564 7.564 7.581 -0.017 RESID 185 (Y): N 117.702 117.702 114.266 3.436 RESID 185 (Y): HA 5.180 5.180 5.307 -0.127 RESID 185 (Y): C 174.304 174.304 173.342 0.962 RESID 185 (Y): CA 57.031 57.031 56.278 0.753 RESID 185 (Y): CB 42.523 42.523 40.130 2.393 RESID 185 (Y): H 8.936 8.936 7.603 1.333 RESID 186 (S): N 116.540 116.540 114.445 2.095 RESID 186 (S): HA 5.628 5.628 5.171 0.457 RESID 186 (S): C 172.810 172.810 172.969 -0.159 RESID 186 (S): CA 56.897 56.897 57.504 -0.607 RESID 186 (S): CB 65.317 65.317 66.230 -0.913 RESID 186 (S): H 9.777 9.777 8.762 1.015 RESID 187 (L): N 129.614 129.614 127.564 2.050 RESID 187 (L): HA 5.265 5.265 4.580 0.685 RESID 187 (L): C 174.969 174.969 175.665 -0.696 RESID 187 (L): CA 53.688 53.688 54.807 -1.119 RESID 187 (L): CB 43.853 43.853 43.195 0.658 RESID 187 (L): H 9.657 9.657 8.678 0.979 RESID 188 (S): N 126.012 126.012 123.588 2.424 RESID 188 (S): HA 5.325 5.325 5.059 0.266 RESID 188 (S): C 172.258 172.258 173.966 -1.708 RESID 188 (S): CA 58.618 58.618 57.546 1.072 RESID 188 (S): CB 65.130 65.130 62.884 2.246 RESID 188 (S): H 9.166 9.166 8.920 0.246 RESID 189 (I): N 123.475 123.475 119.323 4.152 RESID 189 (I): HA 4.813 4.813 5.212 -0.399 RESID 189 (I): C 174.311 174.311 174.268 0.043 RESID 189 (I): CA 59.760 59.760 58.231 1.529 RESID 189 (I): CB 44.034 44.034 42.525 1.509 RESID 189 (I): H 9.047 9.047 8.780 0.267 RESID 190 (R): N 127.235 127.235 124.046 3.189 RESID 190 (R): HA 4.376 4.376 4.314 0.062 RESID 190 (R): C 172.691 172.691 174.208 -1.517 RESID 190 (R): CA 56.507 56.507 56.165 0.342 RESID 190 (R): CB 31.700 31.700 29.615 2.085 RESID 190 (R): H 9.005 9.005 7.944 1.061 RESID 191 (D): N 130.124 130.124 123.515 6.609 RESID 191 (D): HA 5.354 5.354 4.284 1.070 RESID 191 (D): C 174.454 174.454 174.375 0.079 RESID 191 (D): CA 51.797 51.797 52.579 -0.782 RESID 191 (D): CB 45.171 45.171 43.625 1.546 RESID 191 (D): H 9.150 9.150 7.546 1.604 RESID 192 (W): N 120.960 120.960 120.932 0.028 RESID 192 (W): HA 4.891 4.891 5.123 -0.232 RESID 192 (W): C 174.992 174.992 174.961 0.031 RESID 192 (W): CA 57.815 57.815 55.064 2.751 RESID 192 (W): CB 33.061 33.061 31.848 1.213 RESID 192 (W): H 8.367 8.367 7.513 0.854 RESID 193 (D): N 122.767 122.767 120.368 2.399 RESID 193 (D): HA 3.870 3.870 4.667 -0.797 RESID 193 (D): C 173.852 173.852 176.292 -2.440 RESID 193 (D): CA 53.519 53.519 55.366 -1.847 RESID 193 (D): CB 43.310 43.310 40.767 2.543 RESID 193 (D): H 6.718 6.718 8.658 -1.940 RESID 194 (D): N 115.219 115.219 116.210 -0.991 RESID 194 (D): HA 3.850 3.850 3.209 0.641 RESID 194 (D): C 176.269 176.269 175.362 0.907 RESID 194 (D): CA 55.552 55.552 55.418 0.134 RESID 194 (D): CB 40.575 40.575 40.070 0.505 RESID 194 (D): H 7.862 7.862 8.534 -0.672 RESID 195 (M): N 118.867 118.867 115.564 3.303 RESID 195 (M): HA 4.367 4.367 4.384 -0.017 RESID 195 (M): C 177.608 177.608 176.479 1.129 RESID 195 (M): CA 56.737 56.737 55.860 0.877 RESID 195 (M): CB 33.619 33.619 33.172 0.447 RESID 195 (M): H 8.164 8.164 7.602 0.562 RESID 196 (K): N 118.981 118.981 119.588 -0.607 RESID 196 (K): HA 4.076 4.076 4.298 -0.222 RESID 196 (K): C 177.446 177.446 176.699 0.747 RESID 196 (K): CA 56.146 56.146 56.325 -0.179 RESID 196 (K): CB 33.482 33.482 32.406 1.076 RESID 196 (K): H 9.193 9.193 7.896 1.296 RESID 197 (G): N 108.873 108.873 108.475 0.398 RESID 197 (G): C 175.457 175.457 172.736 2.721 RESID 197 (G): CA 45.187 45.187 45.120 0.067 RESID 197 (G): H 7.456 7.456 7.676 -0.220 RESID 198 (D): N 127.134 127.134 117.392 9.742 RESID 198 (D): HA 5.128 5.128 4.968 0.160 RESID 198 (D): C 175.202 175.202 174.157 1.045 RESID 198 (D): CA 55.502 55.502 54.392 1.111 RESID 198 (D): CB 41.519 41.519 42.844 -1.325 RESID 198 (D): H 8.860 8.860 8.160 0.700 RESID 199 (H): N 119.757 119.757 123.405 -3.648 RESID 199 (H): HA 4.730 4.730 4.805 -0.075 RESID 199 (H): C 171.030 171.030 172.575 -1.545 RESID 199 (H): CA 55.924 55.924 55.992 -0.068 RESID 199 (H): CB 29.531 29.531 32.756 -3.225 RESID 199 (H): H 8.507 8.507 8.386 0.121 RESID 200 (V): N 119.858 119.858 121.146 -1.288 RESID 200 (V): HA 4.785 4.785 4.386 0.399 RESID 200 (V): C 175.163 175.163 172.767 2.396 RESID 200 (V): CA 60.291 60.291 59.904 0.387 RESID 200 (V): CB 34.530 34.530 33.747 0.783 RESID 200 (V): H 8.705 8.705 7.438 1.267 RESID 201 (K): N 125.858 125.858 127.557 -1.699 RESID 201 (K): HA 4.414 4.414 4.394 0.020 RESID 201 (K): C 173.985 173.985 173.854 0.131 RESID 201 (K): CA 55.461 55.461 53.534 1.927 RESID 201 (K): CB 38.261 38.261 36.176 2.085 RESID 201 (K): H 8.653 8.653 8.798 -0.145 RESID 202 (H): N 118.633 118.633 121.129 -2.496 RESID 202 (H): HA 5.677 5.677 5.340 0.337 RESID 202 (H): C 174.457 174.457 174.956 -0.499 RESID 202 (H): CA 54.413 54.413 54.305 0.108 RESID 202 (H): CB 34.245 34.245 31.675 2.570 RESID 202 (H): H 8.506 8.506 8.388 0.118 RESID 203 (Y): N 122.086 122.086 125.562 -3.476 RESID 203 (Y): HA 4.954 4.954 4.533 0.421 RESID 203 (Y): C 175.117 175.117 175.152 -0.035 RESID 203 (Y): CA 56.986 56.986 55.854 1.132 RESID 203 (Y): CB 41.477 41.477 38.219 3.257 RESID 203 (Y): H 9.882 9.882 8.501 1.381 RESID 204 (K): N 125.076 125.076 126.657 -1.581 RESID 204 (K): HA 4.538 4.538 4.437 0.101 RESID 204 (K): C 175.565 175.565 175.318 0.247 RESID 204 (K): CA 56.260 56.260 55.706 0.554 RESID 204 (K): CB 32.482 32.482 32.609 -0.127 RESID 204 (K): H 9.643 9.643 8.768 0.875 RESID 205 (I): N 127.477 127.477 126.949 0.528 RESID 205 (I): HA 4.400 4.400 4.062 0.338 RESID 205 (I): C 175.288 175.288 173.927 1.361 RESID 205 (I): CA 60.355 60.355 59.740 0.615 RESID 205 (I): CB 39.420 39.420 40.334 -0.914 RESID 205 (I): H 9.119 9.119 8.532 0.587 RESID 206 (R): N 126.517 126.517 125.211 1.306 RESID 206 (R): HA 4.619 4.619 4.645 -0.026 RESID 206 (R): C 173.595 173.595 173.976 -0.381 RESID 206 (R): CA 54.119 54.119 53.941 0.178 RESID 206 (R): CB 33.001 33.001 33.722 -0.721 RESID 206 (R): H 8.165 8.165 8.202 -0.037 RESID 207 (K): N 119.528 119.528 123.715 -4.187 RESID 207 (K): HA 4.922 4.922 4.546 0.376 RESID 207 (K): C 177.308 177.308 176.578 0.730 RESID 207 (K): CA 54.149 54.149 55.904 -1.756 RESID 207 (K): CB 35.274 35.274 32.615 2.659 RESID 207 (K): H 8.464 8.464 8.466 -0.002 RESID 208 (L): N 129.722 129.722 127.370 2.352 RESID 208 (L): HA 4.435 4.435 4.221 0.214 RESID 208 (L): C 178.250 178.250 178.254 -0.004 RESID 208 (L): CA 54.456 54.456 55.236 -0.780 RESID 208 (L): CB 43.001 43.001 42.806 0.195 RESID 208 (L): H 8.645 8.645 8.780 -0.135 RESID 209 (D): N 124.604 124.604 122.742 1.862 RESID 209 (D): HA 4.272 4.272 4.452 -0.180 RESID 209 (D): C 176.929 176.929 176.359 0.570 RESID 209 (D): CA 56.874 56.874 56.362 0.512 RESID 209 (D): CB 40.172 40.172 40.830 -0.657 RESID 209 (D): H 8.824 8.824 8.753 0.071 RESID 210 (N): N 116.327 116.327 114.069 2.258 RESID 210 (N): HA 4.643 4.643 4.683 -0.040 RESID 210 (N): C 174.877 174.877 175.238 -0.361 RESID 210 (N): CA 52.879 52.879 52.640 0.239 RESID 210 (N): CB 37.939 37.939 38.172 -0.233 RESID 210 (N): H 8.341 8.341 8.043 0.298 RESID 211 (G): N 107.738 107.738 107.551 0.187 RESID 211 (G): C 172.971 172.971 173.729 -0.758 RESID 211 (G): CA 45.442 45.442 44.640 0.802 RESID 211 (G): H 7.485 7.485 7.986 -0.501 RESID 212 (G): N 109.568 109.568 106.848 2.720 RESID 212 (G): C 173.174 173.174 171.993 1.181 RESID 212 (G): CA 44.363 44.363 43.588 0.775 RESID 212 (G): H 8.177 8.177 7.180 0.997 RESID 213 (Y): N 117.910 117.910 116.758 1.152 RESID 213 (Y): HA 5.575 5.575 5.268 0.307 RESID 213 (Y): C 177.165 177.165 174.728 2.437 RESID 213 (Y): CA 57.685 57.685 56.697 0.988 RESID 213 (Y): CB 41.612 41.612 42.721 -1.109 RESID 213 (Y): H 9.351 9.351 8.971 0.380 RESID 214 (Y): N 116.298 116.298 116.869 -0.571 RESID 214 (Y): HA 5.245 5.245 5.234 0.011 RESID 214 (Y): C 172.594 172.594 173.862 -1.268 RESID 214 (Y): CA 57.892 57.892 56.433 1.459 RESID 214 (Y): CB 41.156 41.156 39.796 1.360 RESID 214 (Y): H 9.170 9.170 8.327 0.843 RESID 215 (I): N 120.631 120.631 123.014 -2.383 RESID 215 (I): HA 4.463 4.463 4.106 0.357 RESID 215 (I): C 176.853 176.853 176.396 0.457 RESID 215 (I): CA 63.389 63.389 62.454 0.935 RESID 215 (I): CB 40.382 40.382 38.313 2.068 RESID 215 (I): H 9.794 9.794 8.614 1.180 RESID 216 (T): N 114.647 114.647 112.858 1.789 RESID 216 (T): HA 5.135 5.135 4.590 0.545 RESID 216 (T): CA 58.086 58.086 60.838 -2.752 RESID 216 (T): CB 69.977 69.977 71.600 -1.623 RESID 216 (T): H 8.851 8.851 7.453 1.398 RESID 217 (T): HA 3.337 3.337 4.443 -1.106 RESID 217 (T): C 175.574 175.574 175.424 0.150 RESID 217 (T): CA 64.861 64.861 63.650 1.211 RESID 217 (T): CB 68.837 68.837 68.660 0.176 RESID 218 (R): N 118.089 118.089 119.821 -1.732 RESID 218 (R): HA 4.099 4.099 4.314 -0.215 RESID 218 (R): C 175.508 175.508 175.834 -0.326 RESID 218 (R): CA 57.080 57.080 56.005 1.075 RESID 218 (R): CB 30.414 30.414 30.794 -0.380 RESID 218 (R): H 7.845 7.845 7.597 0.248 RESID 219 (A): N 124.301 124.301 122.582 1.719 RESID 219 (A): HA 4.329 4.329 4.433 -0.104 RESID 219 (A): C 172.715 172.715 174.793 -2.078 RESID 219 (A): CA 51.826 51.826 51.739 0.088 RESID 219 (A): CB 19.726 19.726 20.543 -0.817 RESID 219 (A): H 7.795 7.795 7.340 0.455 RESID 220 (Q): N 119.702 119.702 119.991 -0.289 RESID 220 (Q): HA 5.053 5.053 5.212 -0.159 RESID 220 (Q): C 175.431 175.431 173.684 1.747 RESID 220 (Q): CA 53.347 53.347 54.184 -0.838 RESID 220 (Q): CB 31.406 31.406 31.526 -0.120 RESID 220 (Q): H 7.785 7.785 7.728 0.057 RESID 221 (F): N 118.122 118.122 121.112 -2.990 RESID 221 (F): HA 4.890 4.890 4.950 -0.060 RESID 221 (F): C 175.854 175.854 175.606 0.248 RESID 221 (F): CA 57.106 57.106 56.421 0.685 RESID 221 (F): CB 44.030 44.030 43.295 0.735 RESID 221 (F): H 9.237 9.237 9.089 0.148 RESID 222 (E): N 122.100 122.100 118.747 3.353 RESID 222 (E): HA 4.221 4.221 4.224 -0.003 RESID 222 (E): C 176.880 176.880 176.821 0.059 RESID 222 (E): CA 59.536 59.536 58.266 1.270 RESID 222 (E): CB 30.727 30.727 30.238 0.489 RESID 222 (E): H 9.104 9.104 8.711 0.393 RESID 223 (T): N 101.818 101.818 109.670 -7.852 RESID 223 (T): HA 4.924 4.924 4.744 0.180 RESID 223 (T): C 174.750 174.750 174.886 -0.136 RESID 223 (T): CA 58.343 58.343 59.894 -1.551 RESID 223 (T): CB 73.230 73.230 70.863 2.367 RESID 223 (T): H 7.345 7.345 7.700 -0.355 RESID 224 (L): N 121.049 121.049 124.178 -3.129 RESID 224 (L): HA 3.641 3.641 4.098 -0.457 RESID 224 (L): C 178.340 178.340 177.899 0.441 RESID 224 (L): CA 57.040 57.040 57.335 -0.295 RESID 224 (L): CB 41.998 41.998 41.719 0.279 RESID 224 (L): H 8.740 8.740 8.779 -0.039 RESID 225 (Q): N 118.131 118.131 119.046 -0.915 RESID 225 (Q): HA 3.967 3.967 3.190 0.777 RESID 225 (Q): C 178.196 178.196 178.032 0.164 RESID 225 (Q): CA 59.804 59.804 58.942 0.862 RESID 225 (Q): CB 27.997 27.997 28.402 -0.405 RESID 225 (Q): H 8.762 8.762 8.501 0.261 RESID 226 (Q): N 119.113 119.113 117.508 1.605 RESID 226 (Q): HA 3.963 3.963 3.959 0.004 RESID 226 (Q): C 177.938 177.938 178.246 -0.308 RESID 226 (Q): CA 58.794 58.794 57.923 0.871 RESID 226 (Q): CB 29.488 29.488 28.384 1.104 RESID 226 (Q): H 7.876 7.876 7.932 -0.056 RESID 227 (L): N 123.782 123.782 120.935 2.847 RESID 227 (L): HA 2.130 2.130 2.863 -0.733 RESID 227 (L): C 177.375 177.375 178.302 -0.927 RESID 227 (L): CA 59.200 59.200 57.456 1.744 RESID 227 (L): CB 41.624 41.624 41.832 -0.208 RESID 227 (L): H 7.029 7.029 7.271 -0.242 RESID 228 (V): N 119.694 119.694 119.002 0.692 RESID 228 (V): HA 2.766 2.766 3.226 -0.460 RESID 228 (V): C 178.577 178.577 178.244 0.333 RESID 228 (V): CA 66.455 66.455 66.618 -0.162 RESID 228 (V): CB 31.304 31.304 31.118 0.186 RESID 228 (V): H 7.972 7.972 7.916 0.056 RESID 229 (Q): N 119.975 119.975 115.568 4.407 RESID 229 (Q): HA 3.736 3.736 3.963 -0.227 RESID 229 (Q): C 178.367 178.367 177.615 0.752 RESID 229 (Q): CA 59.162 59.162 57.932 1.230 RESID 229 (Q): CB 28.056 28.056 28.102 -0.047 RESID 229 (Q): H 8.106 8.106 7.557 0.549 RESID 230 (H): N 118.594 118.594 119.553 -0.959 RESID 230 (H): HA 4.007 4.007 4.575 -0.568 RESID 230 (H): C 177.663 177.663 177.123 0.540 RESID 230 (H): CA 60.239 60.239 58.470 1.769 RESID 230 (H): CB 30.642 30.642 29.992 0.650 RESID 230 (H): H 7.629 7.629 7.316 0.313 RESID 231 (Y): N 114.527 114.527 118.105 -3.578 RESID 231 (Y): HA 4.877 4.877 4.720 0.157 RESID 231 (Y): C 175.464 175.464 177.859 -2.395 RESID 231 (Y): CA 60.105 60.105 59.766 0.339 RESID 231 (Y): CB 37.523 37.523 37.691 -0.169 RESID 231 (Y): H 7.451 7.451 8.202 -0.751 RESID 232 (S): N 114.292 114.292 114.709 -0.417 RESID 232 (S): HA 4.834 4.834 4.434 0.400 RESID 232 (S): C 175.106 175.106 175.666 -0.560 RESID 232 (S): CA 59.868 59.868 59.381 0.487 RESID 232 (S): CB 63.342 63.342 62.811 0.531 RESID 232 (S): H 7.613 7.613 7.650 -0.037 RESID 233 (E): N 121.606 121.606 119.482 2.124 RESID 233 (E): HA 4.162 4.162 4.118 0.044 RESID 233 (E): C 176.709 176.709 177.141 -0.432 RESID 233 (E): CA 57.553 57.553 58.378 -0.825 RESID 233 (E): CB 30.558 30.558 30.302 0.256 RESID 233 (E): H 7.257 7.257 7.632 -0.375 RESID 234 (R): N 115.876 115.876 113.630 2.246 RESID 234 (R): HA 4.222 4.222 4.470 -0.248 RESID 234 (R): C 172.677 172.677 173.580 -0.903 RESID 234 (R): CA 54.614 54.614 54.571 0.043 RESID 234 (R): CB 31.710 31.710 31.528 0.182 RESID 234 (R): H 7.551 7.551 7.305 0.246 RESID 235 (A): N 121.840 121.840 122.123 -0.283 RESID 235 (A): HA 3.863 3.863 4.501 -0.638 RESID 235 (A): C 177.987 177.987 177.084 0.903 RESID 235 (A): CA 54.768 54.768 51.769 2.999 RESID 235 (A): CB 18.026 18.026 18.533 -0.507 RESID 235 (A): H 8.388 8.388 8.544 -0.156 RESID 236 (A): N 115.506 115.506 127.023 -11.517 RESID 236 (A): HA 3.977 3.977 4.285 -0.308 RESID 236 (A): C 176.713 176.713 177.517 -0.804 RESID 236 (A): CA 52.520 52.520 51.469 1.051 RESID 236 (A): CB 18.739 18.739 18.545 0.194 RESID 236 (A): H 8.231 8.231 8.823 -0.592 RESID 237 (G): N 105.045 105.045 105.117 -0.072 RESID 237 (G): C 175.737 175.737 173.597 2.140 RESID 237 (G): CA 45.199 45.199 44.884 0.315 RESID 237 (G): H 8.229 8.229 7.963 0.266 RESID 238 (L): N 119.594 119.594 119.621 -0.027 RESID 238 (L): HA 4.104 4.104 4.562 -0.458 RESID 238 (L): C 176.522 176.522 176.667 -0.145 RESID 238 (L): CA 54.433 54.433 52.791 1.642 RESID 238 (L): CB 42.327 42.327 44.447 -2.120 RESID 238 (L): H 8.053 8.053 7.695 0.358 RESID 239 (C): N 117.044 117.044 120.612 -3.568 RESID 239 (C): HA 4.239 4.239 4.314 -0.075 RESID 239 (C): C 173.217 173.217 174.321 -1.104 RESID 239 (C): CA 58.368 58.368 60.199 -1.831 RESID 239 (C): CB 28.708 28.708 27.704 1.004 RESID 239 (C): H 7.375 7.375 9.103 -1.728 RESID 240 (C): N 114.944 114.944 115.582 -0.638 RESID 240 (C): HA 4.441 4.441 4.818 -0.377 RESID 240 (C): C 170.418 170.418 173.557 -3.139 RESID 240 (C): CA 56.236 56.236 56.249 -0.013 RESID 240 (C): CB 29.369 29.369 31.807 -2.438 RESID 240 (C): H 7.346 7.346 7.600 -0.254 RESID 241 (R): N 117.257 117.257 119.736 -2.479 RESID 241 (R): HA 4.058 4.058 4.376 -0.318 RESID 241 (R): C 174.896 174.896 174.992 -0.096 RESID 241 (R): CA 56.031 56.031 54.955 1.076 RESID 241 (R): CB 31.439 31.439 31.254 0.185 RESID 241 (R): H 7.880 7.880 8.367 -0.487 RESID 242 (L): N 120.246 120.246 122.148 -1.902 RESID 242 (L): HA 3.902 3.902 4.567 -0.665 RESID 242 (L): C 176.637 176.637 176.350 0.287 RESID 242 (L): CA 54.528 54.528 54.513 0.015 RESID 242 (L): CB 38.338 38.338 39.558 -1.220 RESID 242 (L): H 7.667 7.667 8.961 -1.294 RESID 243 (V): N 123.817 123.817 122.342 1.475 RESID 243 (V): HA 3.936 3.936 4.390 -0.454 RESID 243 (V): CA 64.709 64.709 61.130 3.579 RESID 243 (V): CB 34.113 34.113 33.273 0.840 RESID 243 (V): H 8.345 8.345 8.056 0.289 RESID 244 (V): HA 4.922 4.922 4.637 0.285 RESID 244 (V): CA 58.000 58.000 58.745 -0.744 RESID 244 (V): CB 34.925 34.925 35.055 -0.130 RESID 245 (P): HA 3.859 3.859 4.656 -0.797 RESID 245 (P): C 176.361 176.361 175.215 1.146 RESID 245 (P): CA 61.513 61.513 61.518 -0.005 RESID 245 (P): CB 32.193 32.193 32.777 -0.584 RESID 246 (C): N 123.122 123.122 118.563 4.559 RESID 246 (C): HA 3.788 3.788 4.722 -0.934 RESID 246 (C): C 172.963 172.963 174.145 -1.182 RESID 246 (C): CA 60.225 60.225 57.207 3.018 RESID 246 (C): CB 27.792 27.792 29.251 -1.459 RESID 246 (C): H 8.277 8.277 8.052 0.225 RESID 247 (H): N 125.838 125.838 122.920 2.918 RESID 247 (H): HA 4.623 4.623 4.801 -0.178 RESID 247 (H): C 174.280 174.280 173.910 0.370 RESID 247 (H): CA 56.225 56.225 54.770 1.455 RESID 247 (H): CB 29.394 29.394 32.309 -2.914 RESID 247 (H): H 8.367 8.367 7.998 0.369 N HA C CA CB H RESID 151 (F): 5.252 0.167 -0.666 -0.637 1.067 1.487 RESID 152 (G): -2.525 ----- 1.424 2.531 ----- -1.972 RESID 153 (K): 6.264 -0.366 -1.133 1.179 -0.604 0.410 RESID 154 (L): 7.539 -0.467 0.421 0.695 0.198 -0.375 RESID 155 (G): 7.156 ----- -2.048 -1.397 ----- 0.644 RESID 156 (R): 1.261 -1.110 -0.578 2.007 0.630 0.202 RESID 157 (K): -0.983 -0.291 1.436 0.618 -0.714 0.622 RESID 158 (D): 1.529 0.060 1.072 -0.651 0.283 -0.559 RESID 159 (A): 0.445 -0.383 -0.402 0.389 -0.350 0.344 RESID 160 (E): -1.851 -0.246 -1.772 1.389 -1.184 0.208 RESID 161 (R): -0.332 -0.254 1.070 0.872 -0.350 -0.038 RESID 162 (Q): -1.914 -0.103 1.298 1.316 -0.248 -0.276 RESID 163 (L): -2.351 -0.205 2.018 0.213 1.072 -0.242 RESID 164 (L): 3.729 -0.216 -1.836 1.133 -1.634 0.788 RESID 165 (S): -0.237 0.088 -1.794 -0.948 0.739 -0.610 RESID 166 (F): 4.382 -0.333 0.103 1.866 -0.144 1.790 RESID 167 (G): 7.540 ----- 0.048 -0.181 ----- -0.047 RESID 168 (N): 1.439 0.128 ----- -0.169 0.382 -1.371 RESID 169 (P): ----- -0.162 1.022 -0.849 0.163 ----- RESID 170 (R): 3.980 -0.131 -0.253 1.702 1.148 0.226 RESID 171 (G): 3.209 ----- 0.935 1.039 ----- 1.061 RESID 172 (T): -0.767 0.851 0.982 0.242 -0.658 0.094 RESID 173 (F): -1.355 0.220 -0.629 0.135 1.825 0.585 RESID 174 (L): 1.047 0.073 0.456 0.798 -0.472 0.129 RESID 175 (I): -0.262 0.945 -2.820 0.768 1.556 0.969 RESID 176 (R): -3.550 0.417 0.158 -1.498 1.617 0.710 RESID 177 (E): -0.290 -0.257 0.178 2.179 -0.690 0.124 RESID 178 (S): -3.108 0.036 2.207 -0.147 -0.398 -0.517 RESID 179 (E): 4.394 -0.023 1.182 -0.439 1.782 1.883 RESID 180 (T): -4.104 0.030 1.266 -0.216 1.579 0.510 RESID 181 (T): 1.768 -0.074 0.123 0.101 -0.455 0.196 RESID 182 (K): 0.153 -0.287 0.498 0.731 -0.588 -0.046 RESID 183 (G): 3.879 ----- -0.400 0.241 ----- 0.094 RESID 184 (A): -1.797 -0.129 0.776 -0.836 -0.794 -0.017 RESID 185 (Y): 3.436 -0.127 0.962 0.753 2.393 1.333 RESID 186 (S): 2.095 0.457 -0.159 -0.607 -0.913 1.015 RESID 187 (L): 2.050 0.685 -0.696 -1.119 0.658 0.979 RESID 188 (S): 2.424 0.266 -1.708 1.072 2.246 0.246 RESID 189 (I): 4.152 -0.399 0.043 1.529 1.509 0.267 RESID 190 (R): 3.189 0.062 -1.517 0.342 2.085 1.061 RESID 191 (D): 6.609 1.070 0.079 -0.782 1.546 1.604 RESID 192 (W): 0.028 -0.232 0.031 2.751 1.213 0.854 RESID 193 (D): 2.399 -0.797 -2.440 -1.847 2.543 -1.940 RESID 194 (D): -0.991 0.641 0.907 0.134 0.505 -0.672 RESID 195 (M): 3.303 -0.017 1.129 0.877 0.447 0.562 RESID 196 (K): -0.607 -0.222 0.747 -0.179 1.076 1.296 RESID 197 (G): 0.398 ----- 2.721 0.067 ----- -0.220 RESID 198 (D): 9.742 0.160 1.045 1.111 -1.325 0.700 RESID 199 (H): -3.648 -0.075 -1.545 -0.068 -3.225 0.121 RESID 200 (V): -1.288 0.399 2.396 0.387 0.783 1.267 RESID 201 (K): -1.699 0.020 0.131 1.927 2.085 -0.145 RESID 202 (H): -2.496 0.337 -0.499 0.108 2.570 0.118 RESID 203 (Y): -3.476 0.421 -0.035 1.132 3.257 1.381 RESID 204 (K): -1.581 0.101 0.247 0.554 -0.127 0.875 RESID 205 (I): 0.528 0.338 1.361 0.615 -0.914 0.587 RESID 206 (R): 1.306 -0.026 -0.381 0.178 -0.721 -0.037 RESID 207 (K): -4.187 0.376 0.730 -1.756 2.659 -0.002 RESID 208 (L): 2.352 0.214 -0.004 -0.780 0.195 -0.135 RESID 209 (D): 1.862 -0.180 0.570 0.512 -0.657 0.071 RESID 210 (N): 2.258 -0.040 -0.361 0.239 -0.233 0.298 RESID 211 (G): 0.187 ----- -0.758 0.802 ----- -0.501 RESID 212 (G): 2.720 ----- 1.181 0.775 ----- 0.997 RESID 213 (Y): 1.152 0.307 2.437 0.988 -1.109 0.380 RESID 214 (Y): -0.571 0.011 -1.268 1.459 1.360 0.843 RESID 215 (I): -2.383 0.357 0.457 0.935 2.068 1.180 RESID 216 (T): 1.789 0.545 ----- -2.752 -1.623 1.398 RESID 217 (T): ----- -1.106 0.150 1.211 0.176 ----- RESID 218 (R): -1.732 -0.215 -0.326 1.075 -0.380 0.248 RESID 219 (A): 1.719 -0.104 -2.078 0.088 -0.817 0.455 RESID 220 (Q): -0.289 -0.159 1.747 -0.838 -0.120 0.057 RESID 221 (F): -2.990 -0.060 0.248 0.685 0.735 0.148 RESID 222 (E): 3.353 -0.003 0.059 1.270 0.489 0.393 RESID 223 (T): -7.852 0.180 -0.136 -1.551 2.367 -0.355 RESID 224 (L): -3.129 -0.457 0.441 -0.295 0.279 -0.039 RESID 225 (Q): -0.915 0.777 0.164 0.862 -0.405 0.261 RESID 226 (Q): 1.605 0.004 -0.308 0.871 1.104 -0.056 RESID 227 (L): 2.847 -0.733 -0.927 1.744 -0.208 -0.242 RESID 228 (V): 0.692 -0.460 0.333 -0.162 0.186 0.056 RESID 229 (Q): 4.407 -0.227 0.752 1.230 -0.047 0.549 RESID 230 (H): -0.959 -0.568 0.540 1.769 0.650 0.313 RESID 231 (Y): -3.578 0.157 -2.395 0.339 -0.169 -0.751 RESID 232 (S): -0.417 0.400 -0.560 0.487 0.531 -0.037 RESID 233 (E): 2.124 0.044 -0.432 -0.825 0.256 -0.375 RESID 234 (R): 2.246 -0.248 -0.903 0.043 0.182 0.246 RESID 235 (A): -0.283 -0.638 0.903 2.999 -0.507 -0.156 RESID 236 (A): -11.517 -0.308 -0.804 1.051 0.194 -0.592 RESID 237 (G): -0.072 ----- 2.140 0.315 ----- 0.266 RESID 238 (L): -0.027 -0.458 -0.145 1.642 -2.120 0.358 RESID 239 (C): -3.568 -0.075 -1.104 -1.831 1.004 -1.728 RESID 240 (C): -0.638 -0.377 -3.139 -0.013 -2.438 -0.254 RESID 241 (R): -2.479 -0.318 -0.096 1.076 0.185 -0.487 RESID 242 (L): -1.902 -0.665 0.287 0.015 -1.220 -1.294 RESID 243 (V): 1.475 -0.454 ----- 3.579 0.840 0.289 RESID 244 (V): ----- 0.285 ----- -0.744 -0.130 ----- RESID 245 (P): ----- -0.797 1.146 -0.005 -0.584 ----- RESID 246 (C): 4.559 -0.934 -1.182 3.018 -1.459 0.225 RESID 247 (H): 2.918 -0.178 0.370 1.455 -2.914 0.369 DATA CS_STAT_INFO N RMS: 3.364 ppm Count: 94 Average Difference: -0.649 +/- 3.319 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 107 Average Difference: 0.033 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 94 Average Difference: -0.058 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 98 Average Difference: -0.462 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 89 Average Difference: -0.236 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 94 Average Difference: -0.214 +/- 0.733 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.892 4.068 RESID 150 (Y): HA 5.227 5.227 3.703 1.524 RESID 150 (Y): C 175.438 175.438 174.408 1.030 RESID 150 (Y): CA 58.736 58.736 57.925 0.811 RESID 150 (Y): CB 38.144 38.144 38.006 0.138 RESID 150 (Y): H 7.694 7.694 8.218 -0.524 RESID 151 (F): N 128.698 128.698 122.208 6.490 RESID 151 (F): HA 4.408 4.408 4.256 0.152 RESID 151 (F): C 175.543 175.543 175.781 -0.238 RESID 151 (F): CA 57.419 57.419 58.703 -1.284 RESID 151 (F): CB 40.339 40.339 39.396 0.943 RESID 151 (F): H 9.252 9.252 7.950 1.302 RESID 152 (G): N 104.455 104.455 106.749 -2.294 RESID 152 (G): C 173.958 173.958 172.756 1.202 RESID 152 (G): CA 47.545 47.545 45.060 2.485 RESID 152 (G): H 5.553 5.553 7.480 -1.927 RESID 153 (K): N 127.586 127.586 121.582 6.004 RESID 153 (K): HA 4.209 4.209 4.480 -0.271 RESID 153 (K): C 174.488 174.488 175.676 -1.188 RESID 153 (K): CA 56.995 56.995 56.254 0.741 RESID 153 (K): CB 31.149 31.149 31.661 -0.512 RESID 153 (K): H 8.704 8.704 8.334 0.370 RESID 154 (L): N 128.976 128.976 119.860 9.116 RESID 154 (L): HA 4.400 4.400 4.794 -0.394 RESID 154 (L): C 175.738 175.738 175.067 0.671 RESID 154 (L): CA 54.836 54.836 53.978 0.858 RESID 154 (L): CB 44.584 44.584 44.475 0.109 RESID 154 (L): H 7.599 7.599 7.712 -0.113 RESID 155 (G): N 114.557 114.557 106.238 8.319 RESID 155 (G): C 173.229 173.229 175.282 -2.053 RESID 155 (G): CA 44.951 44.951 46.234 -1.283 RESID 155 (G): H 9.117 9.117 8.516 0.601 RESID 156 (R): N 121.869 121.869 121.451 0.418 RESID 156 (R): HA 3.441 3.441 4.182 -0.741 RESID 156 (R): C 177.951 177.951 178.167 -0.216 RESID 156 (R): CA 60.646 60.646 59.129 1.517 RESID 156 (R): CB 31.081 31.081 30.312 0.769 RESID 156 (R): H 8.583 8.583 8.468 0.115 RESID 157 (K): N 118.128 118.128 119.402 -1.274 RESID 157 (K): HA 3.952 3.952 4.258 -0.306 RESID 157 (K): C 179.835 179.835 178.239 1.596 RESID 157 (K): CA 59.567 59.567 59.573 -0.006 RESID 157 (K): CB 31.338 31.338 31.649 -0.311 RESID 157 (K): H 8.716 8.716 8.241 0.475 RESID 158 (D): N 120.485 120.485 119.618 0.867 RESID 158 (D): HA 4.416 4.416 4.339 0.077 RESID 158 (D): C 178.566 178.566 178.091 0.475 RESID 158 (D): CA 57.221 57.221 58.310 -1.089 RESID 158 (D): CB 40.631 40.631 39.931 0.700 RESID 158 (D): H 8.121 8.121 8.858 -0.737 RESID 159 (A): N 122.311 122.311 121.555 0.756 RESID 159 (A): HA 3.771 3.771 4.206 -0.435 RESID 159 (A): C 179.212 179.212 179.421 -0.209 RESID 159 (A): CA 55.347 55.347 54.740 0.607 RESID 159 (A): CB 18.347 18.347 18.599 -0.252 RESID 159 (A): H 8.555 8.555 8.253 0.302 RESID 160 (E): N 115.994 115.994 118.321 -2.327 RESID 160 (E): HA 3.768 3.768 3.902 -0.134 RESID 160 (E): C 177.305 177.305 179.065 -1.760 RESID 160 (E): CA 60.672 60.672 59.280 1.392 RESID 160 (E): CB 28.416 28.416 29.669 -1.253 RESID 160 (E): H 8.300 8.300 8.078 0.222 RESID 161 (R): N 117.450 117.450 117.490 -0.040 RESID 161 (R): HA 3.876 3.876 4.008 -0.132 RESID 161 (R): C 179.290 179.290 177.946 1.344 RESID 161 (R): CA 59.310 59.310 58.620 0.690 RESID 161 (R): CB 29.982 29.982 30.099 -0.117 RESID 161 (R): H 7.784 7.784 8.410 -0.626 RESID 162 (Q): N 117.113 117.113 117.997 -0.884 RESID 162 (Q): HA 3.867 3.867 4.244 -0.377 RESID 162 (Q): C 179.546 179.546 177.353 2.193 RESID 162 (Q): CA 59.001 59.001 57.722 1.279 RESID 162 (Q): CB 28.535 28.535 29.104 -0.569 RESID 162 (Q): H 7.816 7.816 7.757 0.059 RESID 163 (L): N 119.516 119.516 119.401 0.115 RESID 163 (L): HA 3.820 3.820 4.054 -0.234 RESID 163 (L): C 179.443 179.443 177.104 2.339 RESID 163 (L): CA 57.973 57.973 56.166 1.807 RESID 163 (L): CB 43.303 43.303 42.054 1.249 RESID 163 (L): H 8.251 8.251 7.807 0.444 RESID 164 (L): N 117.732 117.732 114.486 3.246 RESID 164 (L): HA 4.204 4.204 4.403 -0.199 RESID 164 (L): C 175.694 175.694 177.157 -1.463 RESID 164 (L): CA 55.596 55.596 54.228 1.368 RESID 164 (L): CB 39.922 39.922 42.151 -2.228 RESID 164 (L): H 8.065 8.065 7.247 0.818 RESID 165 (S): N 116.327 116.327 116.072 0.255 RESID 165 (S): HA 4.306 4.306 4.279 0.027 RESID 165 (S): C 173.599 173.599 175.713 -2.114 RESID 165 (S): CA 59.789 59.789 60.885 -1.096 RESID 165 (S): CB 64.024 64.024 64.012 0.012 RESID 165 (S): H 7.044 7.044 7.548 -0.504 RESID 166 (F): N 123.590 123.590 116.491 7.099 RESID 166 (F): HA 4.322 4.322 4.782 -0.460 RESID 166 (F): C 176.883 176.883 176.178 0.705 RESID 166 (F): CA 59.921 59.921 56.183 3.738 RESID 166 (F): CB 39.126 39.126 39.146 -0.020 RESID 166 (F): H 8.551 8.551 6.569 1.982 RESID 167 (G): N 113.780 113.780 108.332 5.448 RESID 167 (G): C 174.067 174.067 174.482 -0.415 RESID 167 (G): CA 44.712 44.712 45.185 -0.473 RESID 167 (G): H 8.274 8.274 8.354 -0.080 RESID 168 (N): N 119.981 119.981 119.172 0.809 RESID 168 (N): HA 5.072 5.072 4.803 0.269 RESID 168 (N): CA 50.267 50.267 52.418 -2.151 RESID 168 (N): CB 38.625 38.625 38.442 0.183 RESID 168 (N): H 6.968 6.968 8.079 -1.111 RESID 169 (P): HA 4.495 4.495 4.528 -0.033 RESID 169 (P): C 177.812 177.812 176.841 0.971 RESID 169 (P): CA 61.606 61.606 62.358 -0.753 RESID 169 (P): CB 33.212 33.212 32.569 0.643 RESID 170 (R): N 123.256 123.256 119.248 4.008 RESID 170 (R): HA 3.827 3.827 3.846 -0.019 RESID 170 (R): C 176.996 176.996 177.867 -0.871 RESID 170 (R): CA 58.878 58.878 57.530 1.348 RESID 170 (R): CB 29.917 29.917 29.257 0.660 RESID 170 (R): H 8.706 8.706 8.467 0.239 RESID 171 (G): N 114.429 114.429 111.810 2.619 RESID 171 (G): C 176.003 176.003 174.907 1.096 RESID 171 (G): CA 45.797 45.797 44.896 0.901 RESID 171 (G): H 9.521 9.521 8.619 0.902 RESID 172 (T): N 120.873 120.873 120.748 0.125 RESID 172 (T): HA 5.278 5.278 4.773 0.505 RESID 172 (T): C 174.172 174.172 173.231 0.941 RESID 172 (T): CA 64.712 64.712 64.320 0.392 RESID 172 (T): CB 67.854 67.854 69.446 -1.592 RESID 172 (T): H 7.842 7.842 7.649 0.193 RESID 173 (F): N 122.731 122.731 122.207 0.524 RESID 173 (F): HA 6.031 6.031 5.772 0.259 RESID 173 (F): C 172.323 172.323 172.684 -0.361 RESID 173 (F): CA 55.355 55.355 55.347 0.007 RESID 173 (F): CB 44.674 44.674 42.638 2.036 RESID 173 (F): H 8.322 8.322 7.898 0.424 RESID 174 (L): N 114.345 114.345 114.360 -0.015 RESID 174 (L): HA 4.789 4.789 4.651 0.138 RESID 174 (L): C 174.904 174.904 174.584 0.320 RESID 174 (L): CA 54.643 54.643 54.298 0.345 RESID 174 (L): CB 45.523 45.523 45.345 0.178 RESID 174 (L): H 8.963 8.963 8.890 0.073 RESID 175 (I): N 119.920 119.920 119.575 0.345 RESID 175 (I): HA 5.622 5.622 4.755 0.867 RESID 175 (I): C 172.685 172.685 175.420 -2.735 RESID 175 (I): CA 60.470 60.470 59.551 0.919 RESID 175 (I): CB 40.167 40.167 39.385 0.782 RESID 175 (I): H 9.366 9.366 8.437 0.929 RESID 176 (R): N 124.071 124.071 125.785 -1.714 RESID 176 (R): HA 5.195 5.195 4.828 0.367 RESID 176 (R): C 175.314 175.314 174.766 0.548 RESID 176 (R): CA 52.515 52.515 53.614 -1.099 RESID 176 (R): CB 34.349 34.349 33.236 1.113 RESID 176 (R): H 9.102 9.102 8.516 0.586 RESID 177 (E): N 121.893 121.893 122.628 -0.735 RESID 177 (E): HA 4.198 4.198 4.489 -0.291 RESID 177 (E): C 176.503 176.503 175.907 0.596 RESID 177 (E): CA 58.251 58.251 55.914 2.337 RESID 177 (E): CB 30.408 30.408 30.439 -0.030 RESID 177 (E): H 8.838 8.838 8.615 0.223 RESID 178 (S): N 115.898 115.898 121.012 -5.114 RESID 178 (S): HA 4.688 4.688 4.345 0.343 RESID 178 (S): C 176.500 176.500 175.032 1.468 RESID 178 (S): CA 57.187 57.187 59.246 -2.059 RESID 178 (S): CB 63.865 63.865 63.874 -0.009 RESID 178 (S): H 7.847 7.847 8.115 -0.268 RESID 179 (E): N 131.171 131.171 124.362 6.809 RESID 179 (E): HA 4.197 4.197 4.251 -0.054 RESID 179 (E): C 178.436 178.436 177.359 1.077 RESID 179 (E): CA 58.352 58.352 58.871 -0.519 RESID 179 (E): CB 31.059 31.059 29.397 1.662 RESID 179 (E): H 10.901 10.901 8.803 2.098 RESID 180 (T): N 109.814 109.814 112.265 -2.451 RESID 180 (T): HA 4.239 4.239 4.351 -0.112 RESID 180 (T): C 175.768 175.768 173.942 1.826 RESID 180 (T): CA 63.440 63.440 62.767 0.673 RESID 180 (T): CB 70.734 70.734 68.879 1.855 RESID 180 (T): H 8.271 8.271 8.074 0.197 RESID 181 (T): N 119.865 119.865 116.880 2.985 RESID 181 (T): HA 4.389 4.389 4.540 -0.151 RESID 181 (T): C 173.086 173.086 173.001 0.085 RESID 181 (T): CA 61.269 61.269 61.766 -0.497 RESID 181 (T): CB 70.122 70.122 71.232 -1.110 RESID 181 (T): H 7.822 7.822 7.483 0.339 RESID 182 (K): N 128.057 128.057 127.264 0.793 RESID 182 (K): HA 4.115 4.115 4.464 -0.349 RESID 182 (K): C 178.198 178.198 177.626 0.572 RESID 182 (K): CA 57.662 57.662 56.380 1.282 RESID 182 (K): CB 31.598 31.598 32.670 -1.072 RESID 182 (K): H 8.541 8.541 8.402 0.139 RESID 183 (G): N 114.078 114.078 109.701 4.377 RESID 183 (G): C 173.097 173.097 173.497 -0.400 RESID 183 (G): CA 45.460 45.460 45.145 0.314 RESID 183 (G): H 8.795 8.795 8.751 0.044 RESID 184 (A): N 121.093 121.093 122.606 -1.513 RESID 184 (A): HA 4.915 4.915 4.894 0.021 RESID 184 (A): C 176.073 176.073 174.934 1.139 RESID 184 (A): CA 49.746 49.746 50.754 -1.008 RESID 184 (A): CB 20.172 20.172 21.018 -0.846 RESID 184 (A): H 7.564 7.564 7.316 0.248 RESID 185 (Y): N 117.702 117.702 115.200 2.502 RESID 185 (Y): HA 5.180 5.180 5.188 -0.008 RESID 185 (Y): C 174.304 174.304 173.500 0.804 RESID 185 (Y): CA 57.031 57.031 55.686 1.345 RESID 185 (Y): CB 42.523 42.523 40.547 1.976 RESID 185 (Y): H 8.936 8.936 7.854 1.082 RESID 186 (S): N 116.540 116.540 115.218 1.322 RESID 186 (S): HA 5.628 5.628 5.057 0.571 RESID 186 (S): C 172.810 172.810 173.150 -0.340 RESID 186 (S): CA 56.897 56.897 57.026 -0.129 RESID 186 (S): CB 65.317 65.317 64.710 0.607 RESID 186 (S): H 9.777 9.777 8.873 0.904 RESID 187 (L): N 129.614 129.614 129.236 0.378 RESID 187 (L): HA 5.265 5.265 4.684 0.581 RESID 187 (L): C 174.969 174.969 175.630 -0.661 RESID 187 (L): CA 53.688 53.688 54.604 -0.916 RESID 187 (L): CB 43.853 43.853 43.134 0.719 RESID 187 (L): H 9.657 9.657 8.866 0.791 RESID 188 (S): N 126.012 126.012 124.936 1.076 RESID 188 (S): HA 5.325 5.325 5.160 0.165 RESID 188 (S): C 172.258 172.258 173.790 -1.532 RESID 188 (S): CA 58.618 58.618 58.756 -0.138 RESID 188 (S): CB 65.130 65.130 63.003 2.127 RESID 188 (S): H 9.166 9.166 8.579 0.587 RESID 189 (I): N 123.475 123.475 119.618 3.857 RESID 189 (I): HA 4.813 4.813 5.034 -0.221 RESID 189 (I): C 174.311 174.311 174.250 0.061 RESID 189 (I): CA 59.760 59.760 58.321 1.439 RESID 189 (I): CB 44.034 44.034 42.196 1.838 RESID 189 (I): H 9.047 9.047 8.717 0.330 RESID 190 (R): N 127.235 127.235 123.669 3.566 RESID 190 (R): HA 4.376 4.376 4.304 0.072 RESID 190 (R): C 172.691 172.691 174.464 -1.773 RESID 190 (R): CA 56.507 56.507 55.380 1.127 RESID 190 (R): CB 31.700 31.700 28.822 2.878 RESID 190 (R): H 9.005 9.005 8.126 0.879 RESID 191 (D): N 130.124 130.124 126.283 3.841 RESID 191 (D): HA 5.354 5.354 4.328 1.026 RESID 191 (D): C 174.454 174.454 174.160 0.294 RESID 191 (D): CA 51.797 51.797 52.489 -0.692 RESID 191 (D): CB 45.171 45.171 44.139 1.032 RESID 191 (D): H 9.150 9.150 7.620 1.530 RESID 192 (W): N 120.960 120.960 120.823 0.137 RESID 192 (W): HA 4.891 4.891 5.241 -0.350 RESID 192 (W): C 174.992 174.992 174.778 0.214 RESID 192 (W): CA 57.815 57.815 55.438 2.377 RESID 192 (W): CB 33.061 33.061 30.913 2.147 RESID 192 (W): H 8.367 8.367 7.487 0.880 RESID 193 (D): N 122.767 122.767 120.125 2.642 RESID 193 (D): HA 3.870 3.870 4.636 -0.766 RESID 193 (D): C 173.852 173.852 175.729 -1.877 RESID 193 (D): CA 53.519 53.519 55.469 -1.950 RESID 193 (D): CB 43.310 43.310 40.885 2.425 RESID 193 (D): H 6.718 6.718 8.512 -1.794 RESID 194 (D): N 115.219 115.219 116.172 -0.953 RESID 194 (D): HA 3.850 3.850 3.623 0.227 RESID 194 (D): C 176.269 176.269 175.820 0.449 RESID 194 (D): CA 55.552 55.552 55.190 0.362 RESID 194 (D): CB 40.575 40.575 40.277 0.298 RESID 194 (D): H 7.862 7.862 8.493 -0.631 RESID 195 (M): N 118.867 118.867 116.182 2.685 RESID 195 (M): HA 4.367 4.367 4.467 -0.100 RESID 195 (M): C 177.608 177.608 176.005 1.603 RESID 195 (M): CA 56.737 56.737 56.567 0.170 RESID 195 (M): CB 33.619 33.619 32.879 0.740 RESID 195 (M): H 8.164 8.164 7.682 0.482 RESID 196 (K): N 118.981 118.981 118.190 0.791 RESID 196 (K): HA 4.076 4.076 4.257 -0.181 RESID 196 (K): C 177.446 177.446 176.913 0.533 RESID 196 (K): CA 56.146 56.146 56.605 -0.459 RESID 196 (K): CB 33.482 33.482 32.127 1.355 RESID 196 (K): H 9.193 9.193 7.981 1.212 RESID 197 (G): N 108.873 108.873 109.245 -0.372 RESID 197 (G): C 175.457 175.457 172.802 2.655 RESID 197 (G): CA 45.187 45.187 45.059 0.128 RESID 197 (G): H 7.456 7.456 7.800 -0.344 RESID 198 (D): N 127.134 127.134 118.288 8.846 RESID 198 (D): HA 5.128 5.128 4.959 0.169 RESID 198 (D): C 175.202 175.202 173.812 1.390 RESID 198 (D): CA 55.502 55.502 54.519 0.983 RESID 198 (D): CB 41.519 41.519 42.188 -0.669 RESID 198 (D): H 8.860 8.860 7.921 0.939 RESID 199 (H): N 119.757 119.757 121.971 -2.214 RESID 199 (H): HA 4.730 4.730 4.846 -0.116 RESID 199 (H): C 171.030 171.030 172.492 -1.462 RESID 199 (H): CA 55.924 55.924 56.113 -0.189 RESID 199 (H): CB 29.531 29.531 32.879 -3.348 RESID 199 (H): H 8.507 8.507 8.279 0.228 RESID 200 (V): N 119.858 119.858 119.754 0.104 RESID 200 (V): HA 4.785 4.785 4.439 0.346 RESID 200 (V): C 175.163 175.163 173.982 1.181 RESID 200 (V): CA 60.291 60.291 60.729 -0.438 RESID 200 (V): CB 34.530 34.530 34.627 -0.097 RESID 200 (V): H 8.705 8.705 7.770 0.935 RESID 201 (K): N 125.858 125.858 124.481 1.377 RESID 201 (K): HA 4.414 4.414 4.575 -0.161 RESID 201 (K): C 173.985 173.985 174.788 -0.803 RESID 201 (K): CA 55.461 55.461 53.316 2.145 RESID 201 (K): CB 38.261 38.261 35.779 2.482 RESID 201 (K): H 8.653 8.653 8.542 0.111 RESID 202 (H): N 118.633 118.633 122.878 -4.245 RESID 202 (H): HA 5.677 5.677 5.312 0.365 RESID 202 (H): C 174.457 174.457 175.224 -0.767 RESID 202 (H): CA 54.413 54.413 54.508 -0.095 RESID 202 (H): CB 34.245 34.245 30.770 3.475 RESID 202 (H): H 8.506 8.506 8.655 -0.149 RESID 203 (Y): N 122.086 122.086 126.330 -4.244 RESID 203 (Y): HA 4.954 4.954 4.538 0.416 RESID 203 (Y): C 175.117 175.117 175.441 -0.324 RESID 203 (Y): CA 56.986 56.986 55.024 1.962 RESID 203 (Y): CB 41.477 41.477 37.765 3.712 RESID 203 (Y): H 9.882 9.882 8.991 0.891 RESID 204 (K): N 125.076 125.076 125.166 -0.090 RESID 204 (K): HA 4.538 4.538 4.493 0.045 RESID 204 (K): C 175.565 175.565 176.055 -0.490 RESID 204 (K): CA 56.260 56.260 55.827 0.433 RESID 204 (K): CB 32.482 32.482 31.856 0.626 RESID 204 (K): H 9.643 9.643 8.583 1.060 RESID 205 (I): N 127.477 127.477 124.977 2.500 RESID 205 (I): HA 4.400 4.400 3.921 0.479 RESID 205 (I): C 175.288 175.288 174.740 0.548 RESID 205 (I): CA 60.355 60.355 60.097 0.258 RESID 205 (I): CB 39.420 39.420 39.761 -0.341 RESID 205 (I): H 9.119 9.119 8.162 0.957 RESID 206 (R): N 126.517 126.517 125.163 1.354 RESID 206 (R): HA 4.619 4.619 4.566 0.053 RESID 206 (R): C 173.595 173.595 174.350 -0.755 RESID 206 (R): CA 54.119 54.119 54.440 -0.321 RESID 206 (R): CB 33.001 33.001 32.680 0.321 RESID 206 (R): H 8.165 8.165 8.314 -0.149 RESID 207 (K): N 119.528 119.528 124.398 -4.870 RESID 207 (K): HA 4.922 4.922 4.456 0.466 RESID 207 (K): C 177.308 177.308 176.503 0.805 RESID 207 (K): CA 54.149 54.149 55.854 -1.705 RESID 207 (K): CB 35.274 35.274 32.931 2.344 RESID 207 (K): H 8.464 8.464 8.458 0.006 RESID 208 (L): N 129.722 129.722 126.974 2.748 RESID 208 (L): HA 4.435 4.435 4.310 0.125 RESID 208 (L): C 178.250 178.250 178.644 -0.394 RESID 208 (L): CA 54.456 54.456 54.992 -0.536 RESID 208 (L): CB 43.001 43.001 42.648 0.353 RESID 208 (L): H 8.645 8.645 8.725 -0.080 RESID 209 (D): N 124.604 124.604 122.000 2.604 RESID 209 (D): HA 4.272 4.272 4.406 -0.134 RESID 209 (D): C 176.929 176.929 176.670 0.259 RESID 209 (D): CA 56.874 56.874 56.571 0.303 RESID 209 (D): CB 40.172 40.172 40.971 -0.799 RESID 209 (D): H 8.824 8.824 8.729 0.095 RESID 210 (N): N 116.327 116.327 114.632 1.695 RESID 210 (N): HA 4.643 4.643 4.609 0.034 RESID 210 (N): C 174.877 174.877 175.196 -0.319 RESID 210 (N): CA 52.879 52.879 53.147 -0.268 RESID 210 (N): CB 37.939 37.939 38.648 -0.709 RESID 210 (N): H 8.341 8.341 8.074 0.267 RESID 211 (G): N 107.738 107.738 106.729 1.009 RESID 211 (G): C 172.971 172.971 174.451 -1.480 RESID 211 (G): CA 45.442 45.442 44.720 0.722 RESID 211 (G): H 7.485 7.485 7.956 -0.471 RESID 212 (G): N 109.568 109.568 108.075 1.493 RESID 212 (G): C 173.174 173.174 172.511 0.663 RESID 212 (G): CA 44.363 44.363 43.772 0.591 RESID 212 (G): H 8.177 8.177 7.246 0.931 RESID 213 (Y): N 117.910 117.910 115.408 2.502 RESID 213 (Y): HA 5.575 5.575 5.326 0.249 RESID 213 (Y): C 177.165 177.165 174.813 2.352 RESID 213 (Y): CA 57.685 57.685 56.801 0.884 RESID 213 (Y): CB 41.612 41.612 42.997 -1.385 RESID 213 (Y): H 9.351 9.351 8.813 0.538 RESID 214 (Y): N 116.298 116.298 116.320 -0.022 RESID 214 (Y): HA 5.245 5.245 5.204 0.041 RESID 214 (Y): C 172.594 172.594 173.709 -1.115 RESID 214 (Y): CA 57.892 57.892 56.349 1.542 RESID 214 (Y): CB 41.156 41.156 40.327 0.829 RESID 214 (Y): H 9.170 9.170 8.334 0.836 RESID 215 (I): N 120.631 120.631 121.420 -0.789 RESID 215 (I): HA 4.463 4.463 4.165 0.298 RESID 215 (I): C 176.853 176.853 176.362 0.491 RESID 215 (I): CA 63.389 63.389 62.270 1.119 RESID 215 (I): CB 40.382 40.382 38.528 1.854 RESID 215 (I): H 9.794 9.794 8.513 1.281 RESID 216 (T): N 114.647 114.647 112.713 1.934 RESID 216 (T): HA 5.135 5.135 4.559 0.576 RESID 216 (T): CA 58.086 58.086 60.685 -2.599 RESID 216 (T): CB 69.977 69.977 71.310 -1.333 RESID 216 (T): H 8.851 8.851 7.589 1.262 RESID 217 (T): HA 3.337 3.337 4.417 -1.080 RESID 217 (T): C 175.574 175.574 175.400 0.174 RESID 217 (T): CA 64.861 64.861 63.831 1.030 RESID 217 (T): CB 68.837 68.837 68.753 0.084 RESID 218 (R): N 118.089 118.089 120.127 -2.038 RESID 218 (R): HA 4.099 4.099 4.237 -0.138 RESID 218 (R): C 175.508 175.508 175.651 -0.143 RESID 218 (R): CA 57.080 57.080 57.083 -0.003 RESID 218 (R): CB 30.414 30.414 30.961 -0.547 RESID 218 (R): H 7.845 7.845 7.529 0.316 RESID 219 (A): N 124.301 124.301 121.826 2.475 RESID 219 (A): HA 4.329 4.329 4.379 -0.050 RESID 219 (A): C 172.715 172.715 174.752 -2.037 RESID 219 (A): CA 51.826 51.826 51.560 0.266 RESID 219 (A): CB 19.726 19.726 20.831 -1.105 RESID 219 (A): H 7.795 7.795 7.476 0.319 RESID 220 (Q): N 119.702 119.702 119.955 -0.253 RESID 220 (Q): HA 5.053 5.053 5.140 -0.087 RESID 220 (Q): C 175.431 175.431 173.615 1.816 RESID 220 (Q): CA 53.347 53.347 54.380 -1.033 RESID 220 (Q): CB 31.406 31.406 31.096 0.310 RESID 220 (Q): H 7.785 7.785 7.768 0.017 RESID 221 (F): N 118.122 118.122 122.041 -3.919 RESID 221 (F): HA 4.890 4.890 4.966 -0.076 RESID 221 (F): C 175.854 175.854 175.360 0.494 RESID 221 (F): CA 57.106 57.106 56.338 0.768 RESID 221 (F): CB 44.030 44.030 43.412 0.618 RESID 221 (F): H 9.237 9.237 8.905 0.332 RESID 222 (E): N 122.100 122.100 118.420 3.680 RESID 222 (E): HA 4.221 4.221 4.362 -0.141 RESID 222 (E): C 176.880 176.880 176.335 0.545 RESID 222 (E): CA 59.536 59.536 57.319 2.217 RESID 222 (E): CB 30.727 30.727 30.548 0.179 RESID 222 (E): H 9.104 9.104 8.677 0.427 RESID 223 (T): N 101.818 101.818 112.236 -10.418 RESID 223 (T): HA 4.924 4.924 4.863 0.061 RESID 223 (T): C 174.750 174.750 174.026 0.724 RESID 223 (T): CA 58.343 58.343 60.031 -1.688 RESID 223 (T): CB 73.230 73.230 71.337 1.893 RESID 223 (T): H 7.345 7.345 7.683 -0.338 RESID 224 (L): N 121.049 121.049 127.701 -6.652 RESID 224 (L): HA 3.641 3.641 3.983 -0.342 RESID 224 (L): C 178.340 178.340 177.332 1.008 RESID 224 (L): CA 57.040 57.040 56.905 0.135 RESID 224 (L): CB 41.998 41.998 41.392 0.606 RESID 224 (L): H 8.740 8.740 8.829 -0.089 RESID 225 (Q): N 118.131 118.131 118.051 0.080 RESID 225 (Q): HA 3.967 3.967 3.049 0.918 RESID 225 (Q): C 178.196 178.196 177.959 0.237 RESID 225 (Q): CA 59.804 59.804 58.917 0.887 RESID 225 (Q): CB 27.997 27.997 28.260 -0.263 RESID 225 (Q): H 8.762 8.762 7.822 0.940 RESID 226 (Q): N 119.113 119.113 117.221 1.892 RESID 226 (Q): HA 3.963 3.963 3.941 0.022 RESID 226 (Q): C 177.938 177.938 178.263 -0.325 RESID 226 (Q): CA 58.794 58.794 57.709 1.085 RESID 226 (Q): CB 29.488 29.488 28.376 1.112 RESID 226 (Q): H 7.876 7.876 7.481 0.395 RESID 227 (L): N 123.782 123.782 121.785 1.997 RESID 227 (L): HA 2.130 2.130 3.011 -0.881 RESID 227 (L): C 177.375 177.375 178.338 -0.963 RESID 227 (L): CA 59.200 59.200 57.434 1.766 RESID 227 (L): CB 41.624 41.624 41.833 -0.209 RESID 227 (L): H 7.029 7.029 7.482 -0.453 RESID 228 (V): N 119.694 119.694 118.640 1.054 RESID 228 (V): HA 2.766 2.766 3.212 -0.446 RESID 228 (V): C 178.577 178.577 178.086 0.491 RESID 228 (V): CA 66.455 66.455 66.134 0.321 RESID 228 (V): CB 31.304 31.304 31.327 -0.023 RESID 228 (V): H 7.972 7.972 7.736 0.236 RESID 229 (Q): N 119.975 119.975 116.282 3.693 RESID 229 (Q): HA 3.736 3.736 3.869 -0.133 RESID 229 (Q): C 178.367 178.367 177.964 0.403 RESID 229 (Q): CA 59.162 59.162 58.564 0.598 RESID 229 (Q): CB 28.056 28.056 27.975 0.081 RESID 229 (Q): H 8.106 8.106 7.600 0.506 RESID 230 (H): N 118.594 118.594 119.236 -0.642 RESID 230 (H): HA 4.007 4.007 4.293 -0.286 RESID 230 (H): C 177.663 177.663 177.403 0.260 RESID 230 (H): CA 60.239 60.239 59.089 1.150 RESID 230 (H): CB 30.642 30.642 29.944 0.698 RESID 230 (H): H 7.629 7.629 7.402 0.227 RESID 231 (Y): N 114.527 114.527 117.277 -2.750 RESID 231 (Y): HA 4.877 4.877 5.008 -0.131 RESID 231 (Y): C 175.464 175.464 177.623 -2.159 RESID 231 (Y): CA 60.105 60.105 59.413 0.692 RESID 231 (Y): CB 37.523 37.523 37.896 -0.373 RESID 231 (Y): H 7.451 7.451 8.068 -0.617 RESID 232 (S): N 114.292 114.292 115.310 -1.018 RESID 232 (S): HA 4.834 4.834 4.460 0.374 RESID 232 (S): C 175.106 175.106 175.768 -0.662 RESID 232 (S): CA 59.868 59.868 59.730 0.138 RESID 232 (S): CB 63.342 63.342 62.830 0.512 RESID 232 (S): H 7.613 7.613 7.764 -0.151 RESID 233 (E): N 121.606 121.606 118.931 2.675 RESID 233 (E): HA 4.162 4.162 4.256 -0.094 RESID 233 (E): C 176.709 176.709 177.032 -0.323 RESID 233 (E): CA 57.553 57.553 57.396 0.157 RESID 233 (E): CB 30.558 30.558 30.693 -0.135 RESID 233 (E): H 7.257 7.257 7.563 -0.306 RESID 234 (R): N 115.876 115.876 115.890 -0.014 RESID 234 (R): HA 4.222 4.222 4.495 -0.273 RESID 234 (R): C 172.677 172.677 173.751 -1.074 RESID 234 (R): CA 54.614 54.614 54.498 0.116 RESID 234 (R): CB 31.710 31.710 31.668 0.042 RESID 234 (R): H 7.551 7.551 7.387 0.164 RESID 235 (A): N 121.840 121.840 121.332 0.508 RESID 235 (A): HA 3.863 3.863 4.654 -0.791 RESID 235 (A): C 177.987 177.987 176.906 1.081 RESID 235 (A): CA 54.768 54.768 51.516 3.252 RESID 235 (A): CB 18.026 18.026 19.790 -1.764 RESID 235 (A): H 8.388 8.388 8.380 0.008 RESID 236 (A): N 115.506 115.506 125.439 -9.933 RESID 236 (A): HA 3.977 3.977 4.428 -0.451 RESID 236 (A): C 176.713 176.713 177.034 -0.321 RESID 236 (A): CA 52.520 52.520 51.591 0.929 RESID 236 (A): CB 18.739 18.739 18.712 0.027 RESID 236 (A): H 8.231 8.231 8.714 -0.483 RESID 237 (G): N 105.045 105.045 105.649 -0.604 RESID 237 (G): C 175.737 175.737 173.860 1.877 RESID 237 (G): CA 45.199 45.199 44.984 0.214 RESID 237 (G): H 8.229 8.229 7.887 0.342 RESID 238 (L): N 119.594 119.594 117.752 1.842 RESID 238 (L): HA 4.104 4.104 4.929 -0.825 RESID 238 (L): C 176.522 176.522 177.481 -0.959 RESID 238 (L): CA 54.433 54.433 53.512 0.921 RESID 238 (L): CB 42.327 42.327 44.765 -2.438 RESID 238 (L): H 8.053 8.053 7.625 0.429 RESID 239 (C): N 117.044 117.044 119.700 -2.656 RESID 239 (C): HA 4.239 4.239 4.507 -0.268 RESID 239 (C): C 173.217 173.217 174.439 -1.222 RESID 239 (C): CA 58.368 58.368 60.348 -1.980 RESID 239 (C): CB 28.708 28.708 28.142 0.566 RESID 239 (C): H 7.375 7.375 8.748 -1.373 RESID 240 (C): N 114.944 114.944 116.430 -1.486 RESID 240 (C): HA 4.441 4.441 4.621 -0.180 RESID 240 (C): C 170.418 170.418 173.782 -3.364 RESID 240 (C): CA 56.236 56.236 57.039 -0.803 RESID 240 (C): CB 29.369 29.369 30.077 -0.708 RESID 240 (C): H 7.346 7.346 7.642 -0.296 RESID 241 (R): N 117.257 117.257 119.759 -2.502 RESID 241 (R): HA 4.058 4.058 4.313 -0.255 RESID 241 (R): C 174.896 174.896 175.232 -0.336 RESID 241 (R): CA 56.031 56.031 54.803 1.228 RESID 241 (R): CB 31.439 31.439 30.706 0.733 RESID 241 (R): H 7.880 7.880 8.257 -0.377 RESID 242 (L): N 120.246 120.246 122.249 -2.003 RESID 242 (L): HA 3.902 3.902 4.489 -0.587 RESID 242 (L): C 176.637 176.637 176.936 -0.299 RESID 242 (L): CA 54.528 54.528 54.163 0.365 RESID 242 (L): CB 38.338 38.338 39.456 -1.118 RESID 242 (L): H 7.667 7.667 8.796 -1.129 RESID 243 (V): N 123.817 123.817 123.875 -0.058 RESID 243 (V): HA 3.936 3.936 4.096 -0.160 RESID 243 (V): CA 64.709 64.709 63.987 0.722 RESID 243 (V): CB 34.113 34.113 32.006 2.107 RESID 243 (V): H 8.345 8.345 7.976 0.369 RESID 244 (V): HA 4.922 4.922 4.731 0.191 RESID 244 (V): CA 58.000 58.000 58.829 -0.829 RESID 244 (V): CB 34.925 34.925 32.604 2.321 RESID 245 (P): HA 3.859 3.859 4.953 -1.094 RESID 245 (P): C 176.361 176.361 176.111 0.250 RESID 245 (P): CA 61.513 61.513 61.210 0.303 RESID 245 (P): CB 32.193 32.193 32.922 -0.729 RESID 246 (C): N 123.122 123.122 118.731 4.391 RESID 246 (C): HA 3.788 3.788 4.410 -0.622 RESID 246 (C): C 172.963 172.963 174.487 -1.524 RESID 246 (C): CA 60.225 60.225 59.052 1.173 RESID 246 (C): CB 27.792 27.792 27.160 0.632 RESID 246 (C): H 8.277 8.277 8.277 0.000 RESID 247 (H): N 125.838 125.838 124.127 1.711 RESID 247 (H): HA 4.623 4.623 4.759 -0.136 RESID 247 (H): C 174.280 174.280 173.169 1.111 RESID 247 (H): CA 56.225 56.225 54.803 1.422 RESID 247 (H): CB 29.394 29.394 32.063 -2.669 RESID 247 (H): H 8.367 8.367 7.966 0.401 N HA C CA CB H RESID 151 (F): 6.490 0.152 -0.238 -1.284 0.943 1.302 RESID 152 (G): -2.294 ----- 1.202 2.485 ----- -1.927 RESID 153 (K): 6.004 -0.271 -1.188 0.741 -0.512 0.370 RESID 154 (L): 9.116 -0.394 0.671 0.858 0.109 -0.113 RESID 155 (G): 8.319 ----- -2.053 -1.283 ----- 0.601 RESID 156 (R): 0.418 -0.741 -0.216 1.517 0.769 0.115 RESID 157 (K): -1.274 -0.306 1.596 -0.006 -0.311 0.475 RESID 158 (D): 0.867 0.077 0.475 -1.089 0.700 -0.737 RESID 159 (A): 0.756 -0.435 -0.209 0.607 -0.252 0.302 RESID 160 (E): -2.327 -0.134 -1.760 1.392 -1.253 0.222 RESID 161 (R): -0.040 -0.132 1.344 0.690 -0.117 -0.626 RESID 162 (Q): -0.884 -0.377 2.193 1.279 -0.569 0.059 RESID 163 (L): 0.115 -0.234 2.339 1.807 1.249 0.444 RESID 164 (L): 3.246 -0.199 -1.463 1.368 -2.228 0.818 RESID 165 (S): 0.255 0.027 -2.114 -1.096 0.012 -0.504 RESID 166 (F): 7.099 -0.460 0.705 3.738 -0.020 1.982 RESID 167 (G): 5.448 ----- -0.415 -0.473 ----- -0.080 RESID 168 (N): 0.809 0.269 ----- -2.151 0.183 -1.111 RESID 169 (P): ----- -0.033 0.971 -0.753 0.643 ----- RESID 170 (R): 4.008 -0.019 -0.871 1.348 0.660 0.239 RESID 171 (G): 2.619 ----- 1.096 0.901 ----- 0.902 RESID 172 (T): 0.125 0.505 0.941 0.392 -1.592 0.193 RESID 173 (F): 0.524 0.259 -0.361 0.007 2.036 0.424 RESID 174 (L): -0.015 0.138 0.320 0.345 0.178 0.073 RESID 175 (I): 0.345 0.867 -2.735 0.919 0.782 0.929 RESID 176 (R): -1.714 0.367 0.548 -1.099 1.113 0.586 RESID 177 (E): -0.735 -0.291 0.596 2.337 -0.030 0.223 RESID 178 (S): -5.114 0.343 1.468 -2.059 -0.009 -0.268 RESID 179 (E): 6.809 -0.054 1.077 -0.519 1.662 2.098 RESID 180 (T): -2.451 -0.112 1.826 0.673 1.855 0.197 RESID 181 (T): 2.985 -0.151 0.085 -0.497 -1.110 0.339 RESID 182 (K): 0.793 -0.349 0.572 1.282 -1.072 0.139 RESID 183 (G): 4.377 ----- -0.400 0.314 ----- 0.044 RESID 184 (A): -1.513 0.021 1.139 -1.008 -0.846 0.248 RESID 185 (Y): 2.502 -0.008 0.804 1.345 1.976 1.082 RESID 186 (S): 1.322 0.571 -0.340 -0.129 0.607 0.904 RESID 187 (L): 0.378 0.581 -0.661 -0.916 0.719 0.791 RESID 188 (S): 1.076 0.165 -1.532 -0.138 2.127 0.587 RESID 189 (I): 3.857 -0.221 0.061 1.439 1.838 0.330 RESID 190 (R): 3.566 0.072 -1.773 1.127 2.878 0.879 RESID 191 (D): 3.841 1.026 0.294 -0.692 1.032 1.530 RESID 192 (W): 0.137 -0.350 0.214 2.377 2.147 0.880 RESID 193 (D): 2.642 -0.766 -1.877 -1.950 2.425 -1.794 RESID 194 (D): -0.953 0.227 0.449 0.362 0.298 -0.631 RESID 195 (M): 2.685 -0.100 1.603 0.170 0.740 0.482 RESID 196 (K): 0.791 -0.181 0.533 -0.459 1.355 1.212 RESID 197 (G): -0.372 ----- 2.655 0.128 ----- -0.344 RESID 198 (D): 8.846 0.169 1.390 0.983 -0.669 0.939 RESID 199 (H): -2.214 -0.116 -1.462 -0.189 -3.348 0.228 RESID 200 (V): 0.104 0.346 1.181 -0.438 -0.097 0.935 RESID 201 (K): 1.377 -0.161 -0.803 2.145 2.482 0.111 RESID 202 (H): -4.245 0.365 -0.767 -0.095 3.475 -0.149 RESID 203 (Y): -4.244 0.416 -0.324 1.962 3.712 0.891 RESID 204 (K): -0.090 0.045 -0.490 0.433 0.626 1.060 RESID 205 (I): 2.500 0.479 0.548 0.258 -0.341 0.957 RESID 206 (R): 1.354 0.053 -0.755 -0.321 0.321 -0.149 RESID 207 (K): -4.870 0.466 0.805 -1.705 2.344 0.006 RESID 208 (L): 2.748 0.125 -0.394 -0.536 0.353 -0.080 RESID 209 (D): 2.604 -0.134 0.259 0.303 -0.799 0.095 RESID 210 (N): 1.695 0.034 -0.319 -0.268 -0.709 0.267 RESID 211 (G): 1.009 ----- -1.480 0.722 ----- -0.471 RESID 212 (G): 1.493 ----- 0.663 0.591 ----- 0.931 RESID 213 (Y): 2.502 0.249 2.352 0.884 -1.385 0.538 RESID 214 (Y): -0.022 0.041 -1.115 1.542 0.829 0.836 RESID 215 (I): -0.789 0.298 0.491 1.119 1.854 1.281 RESID 216 (T): 1.934 0.576 ----- -2.599 -1.333 1.262 RESID 217 (T): ----- -1.080 0.174 1.030 0.084 ----- RESID 218 (R): -2.038 -0.138 -0.143 -0.003 -0.547 0.316 RESID 219 (A): 2.475 -0.050 -2.037 0.266 -1.105 0.319 RESID 220 (Q): -0.253 -0.087 1.816 -1.033 0.310 0.017 RESID 221 (F): -3.919 -0.076 0.494 0.768 0.618 0.332 RESID 222 (E): 3.680 -0.141 0.545 2.217 0.179 0.427 RESID 223 (T): -10.418 0.061 0.724 -1.688 1.893 -0.338 RESID 224 (L): -6.652 -0.342 1.008 0.135 0.606 -0.089 RESID 225 (Q): 0.080 0.918 0.237 0.887 -0.263 0.940 RESID 226 (Q): 1.892 0.022 -0.325 1.085 1.112 0.395 RESID 227 (L): 1.997 -0.881 -0.963 1.766 -0.209 -0.453 RESID 228 (V): 1.054 -0.446 0.491 0.321 -0.023 0.236 RESID 229 (Q): 3.693 -0.133 0.403 0.598 0.081 0.506 RESID 230 (H): -0.642 -0.286 0.260 1.150 0.698 0.227 RESID 231 (Y): -2.750 -0.131 -2.159 0.692 -0.373 -0.617 RESID 232 (S): -1.018 0.374 -0.662 0.138 0.512 -0.151 RESID 233 (E): 2.675 -0.094 -0.323 0.157 -0.135 -0.306 RESID 234 (R): -0.014 -0.273 -1.074 0.116 0.042 0.164 RESID 235 (A): 0.508 -0.791 1.081 3.252 -1.764 0.008 RESID 236 (A): -9.933 -0.451 -0.321 0.929 0.027 -0.483 RESID 237 (G): -0.604 ----- 1.877 0.214 ----- 0.342 RESID 238 (L): 1.842 -0.825 -0.959 0.921 -2.438 0.429 RESID 239 (C): -2.656 -0.268 -1.222 -1.980 0.566 -1.373 RESID 240 (C): -1.486 -0.180 -3.364 -0.803 -0.708 -0.296 RESID 241 (R): -2.502 -0.255 -0.336 1.228 0.733 -0.377 RESID 242 (L): -2.003 -0.587 -0.299 0.365 -1.118 -1.129 RESID 243 (V): -0.058 -0.160 ----- 0.722 2.107 0.369 RESID 244 (V): ----- 0.191 ----- -0.829 2.321 ----- RESID 245 (P): ----- -1.094 0.250 0.303 -0.729 ----- RESID 246 (C): 4.391 -0.622 -1.524 1.173 0.632 0.000 RESID 247 (H): 1.711 -0.136 1.111 1.422 -2.669 0.401 DATA CS_STAT_INFO N RMS: 3.445 ppm Count: 94 Average Difference: -0.739 +/- 3.383 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 107 Average Difference: 0.032 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 94 Average Difference: -0.033 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 98 Average Difference: -0.362 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 89 Average Difference: -0.326 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 94 Average Difference: -0.241 +/- 0.695 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 117.485 5.475 RESID 150 (Y): HA 5.227 5.227 3.805 1.422 RESID 150 (Y): C 175.438 175.438 175.055 0.383 RESID 150 (Y): CA 58.736 58.736 57.332 1.404 RESID 150 (Y): CB 38.144 38.144 38.132 0.012 RESID 150 (Y): H 7.694 7.694 8.250 -0.556 RESID 151 (F): N 128.698 128.698 123.028 5.670 RESID 151 (F): HA 4.408 4.408 4.350 0.058 RESID 151 (F): C 175.543 175.543 175.978 -0.435 RESID 151 (F): CA 57.419 57.419 57.818 -0.399 RESID 151 (F): CB 40.339 40.339 39.291 1.048 RESID 151 (F): H 9.252 9.252 8.136 1.116 RESID 152 (G): N 104.455 104.455 107.858 -3.403 RESID 152 (G): C 173.958 173.958 172.276 1.682 RESID 152 (G): CA 47.545 47.545 44.974 2.571 RESID 152 (G): H 5.553 5.553 7.383 -1.829 RESID 153 (K): N 127.586 127.586 121.150 6.436 RESID 153 (K): HA 4.209 4.209 4.626 -0.417 RESID 153 (K): C 174.488 174.488 175.325 -0.837 RESID 153 (K): CA 56.995 56.995 55.794 1.201 RESID 153 (K): CB 31.149 31.149 32.241 -1.092 RESID 153 (K): H 8.704 8.704 8.359 0.345 RESID 154 (L): N 128.976 128.976 120.774 8.202 RESID 154 (L): HA 4.400 4.400 4.699 -0.299 RESID 154 (L): C 175.738 175.738 174.941 0.797 RESID 154 (L): CA 54.836 54.836 54.944 -0.108 RESID 154 (L): CB 44.584 44.584 44.356 0.228 RESID 154 (L): H 7.599 7.599 7.952 -0.353 RESID 155 (G): N 114.557 114.557 107.593 6.964 RESID 155 (G): C 173.229 173.229 174.194 -0.965 RESID 155 (G): CA 44.951 44.951 46.501 -1.550 RESID 155 (G): H 9.117 9.117 9.425 -0.308 RESID 156 (R): N 121.869 121.869 121.279 0.590 RESID 156 (R): HA 3.441 3.441 4.160 -0.719 RESID 156 (R): C 177.951 177.951 178.495 -0.544 RESID 156 (R): CA 60.646 60.646 58.982 1.664 RESID 156 (R): CB 31.081 31.081 30.398 0.682 RESID 156 (R): H 8.583 8.583 7.865 0.718 RESID 157 (K): N 118.128 118.128 118.987 -0.859 RESID 157 (K): HA 3.952 3.952 4.184 -0.232 RESID 157 (K): C 179.835 179.835 178.000 1.835 RESID 157 (K): CA 59.567 59.567 59.705 -0.138 RESID 157 (K): CB 31.338 31.338 31.578 -0.239 RESID 157 (K): H 8.716 8.716 8.227 0.489 RESID 158 (D): N 120.485 120.485 120.282 0.203 RESID 158 (D): HA 4.416 4.416 4.393 0.023 RESID 158 (D): C 178.566 178.566 178.423 0.143 RESID 158 (D): CA 57.221 57.221 57.326 -0.105 RESID 158 (D): CB 40.631 40.631 39.634 0.997 RESID 158 (D): H 8.121 8.121 8.484 -0.363 RESID 159 (A): N 122.311 122.311 121.642 0.669 RESID 159 (A): HA 3.771 3.771 4.174 -0.403 RESID 159 (A): C 179.212 179.212 179.727 -0.515 RESID 159 (A): CA 55.347 55.347 55.005 0.342 RESID 159 (A): CB 18.347 18.347 18.341 0.006 RESID 159 (A): H 8.555 8.555 8.252 0.303 RESID 160 (E): N 115.994 115.994 118.436 -2.442 RESID 160 (E): HA 3.768 3.768 3.915 -0.147 RESID 160 (E): C 177.305 177.305 179.174 -1.869 RESID 160 (E): CA 60.672 60.672 59.359 1.313 RESID 160 (E): CB 28.416 28.416 29.653 -1.237 RESID 160 (E): H 8.300 8.300 8.002 0.298 RESID 161 (R): N 117.450 117.450 117.016 0.434 RESID 161 (R): HA 3.876 3.876 3.968 -0.092 RESID 161 (R): C 179.290 179.290 177.401 1.889 RESID 161 (R): CA 59.310 59.310 58.842 0.468 RESID 161 (R): CB 29.982 29.982 30.075 -0.093 RESID 161 (R): H 7.784 7.784 8.350 -0.566 RESID 162 (Q): N 117.113 117.113 117.541 -0.428 RESID 162 (Q): HA 3.867 3.867 4.007 -0.140 RESID 162 (Q): C 179.546 179.546 177.626 1.920 RESID 162 (Q): CA 59.001 59.001 57.656 1.345 RESID 162 (Q): CB 28.535 28.535 28.682 -0.147 RESID 162 (Q): H 7.816 7.816 7.423 0.393 RESID 163 (L): N 119.516 119.516 120.422 -0.906 RESID 163 (L): HA 3.820 3.820 4.174 -0.354 RESID 163 (L): C 179.443 179.443 178.795 0.648 RESID 163 (L): CA 57.973 57.973 57.319 0.653 RESID 163 (L): CB 43.303 43.303 42.203 1.100 RESID 163 (L): H 8.251 8.251 8.251 0.000 RESID 164 (L): N 117.732 117.732 115.397 2.335 RESID 164 (L): HA 4.204 4.204 4.302 -0.098 RESID 164 (L): C 175.694 175.694 177.607 -1.913 RESID 164 (L): CA 55.596 55.596 55.142 0.454 RESID 164 (L): CB 39.922 39.922 41.553 -1.631 RESID 164 (L): H 8.065 8.065 7.625 0.440 RESID 165 (S): N 116.327 116.327 116.413 -0.086 RESID 165 (S): HA 4.306 4.306 4.220 0.086 RESID 165 (S): C 173.599 173.599 175.474 -1.875 RESID 165 (S): CA 59.789 59.789 60.925 -1.136 RESID 165 (S): CB 64.024 64.024 63.436 0.588 RESID 165 (S): H 7.044 7.044 7.192 -0.148 RESID 166 (F): N 123.590 123.590 115.614 7.976 RESID 166 (F): HA 4.322 4.322 4.936 -0.614 RESID 166 (F): C 176.883 176.883 176.293 0.590 RESID 166 (F): CA 59.921 59.921 56.749 3.172 RESID 166 (F): CB 39.126 39.126 39.404 -0.279 RESID 166 (F): H 8.551 8.551 6.514 2.037 RESID 167 (G): N 113.780 113.780 109.710 4.070 RESID 167 (G): C 174.067 174.067 174.728 -0.661 RESID 167 (G): CA 44.712 44.712 45.134 -0.422 RESID 167 (G): H 8.274 8.274 7.720 0.554 RESID 168 (N): N 119.981 119.981 119.576 0.405 RESID 168 (N): HA 5.072 5.072 4.793 0.279 RESID 168 (N): CA 50.267 50.267 51.511 -1.244 RESID 168 (N): CB 38.625 38.625 37.680 0.945 RESID 168 (N): H 6.968 6.968 7.873 -0.905 RESID 169 (P): HA 4.495 4.495 4.525 -0.030 RESID 169 (P): C 177.812 177.812 176.880 0.932 RESID 169 (P): CA 61.606 61.606 63.061 -1.455 RESID 169 (P): CB 33.212 33.212 32.761 0.451 RESID 170 (R): N 123.256 123.256 120.659 2.597 RESID 170 (R): HA 3.827 3.827 4.175 -0.348 RESID 170 (R): C 176.996 176.996 177.098 -0.102 RESID 170 (R): CA 58.878 58.878 56.746 2.132 RESID 170 (R): CB 29.917 29.917 29.669 0.248 RESID 170 (R): H 8.706 8.706 8.182 0.524 RESID 171 (G): N 114.429 114.429 111.187 3.242 RESID 171 (G): C 176.003 176.003 174.871 1.132 RESID 171 (G): CA 45.797 45.797 44.952 0.845 RESID 171 (G): H 9.521 9.521 8.834 0.687 RESID 172 (T): N 120.873 120.873 121.566 -0.693 RESID 172 (T): HA 5.278 5.278 4.487 0.791 RESID 172 (T): C 174.172 174.172 173.318 0.854 RESID 172 (T): CA 64.712 64.712 64.676 0.036 RESID 172 (T): CB 67.854 67.854 68.436 -0.582 RESID 172 (T): H 7.842 7.842 7.751 0.091 RESID 173 (F): N 122.731 122.731 124.378 -1.647 RESID 173 (F): HA 6.031 6.031 5.978 0.053 RESID 173 (F): C 172.323 172.323 173.432 -1.109 RESID 173 (F): CA 55.355 55.355 55.186 0.169 RESID 173 (F): CB 44.674 44.674 42.945 1.729 RESID 173 (F): H 8.322 8.322 8.022 0.300 RESID 174 (L): N 114.345 114.345 112.650 1.695 RESID 174 (L): HA 4.789 4.789 4.586 0.203 RESID 174 (L): C 174.904 174.904 174.498 0.406 RESID 174 (L): CA 54.643 54.643 54.565 0.079 RESID 174 (L): CB 45.523 45.523 44.943 0.580 RESID 174 (L): H 8.963 8.963 8.463 0.500 RESID 175 (I): N 119.920 119.920 120.246 -0.326 RESID 175 (I): HA 5.622 5.622 5.325 0.297 RESID 175 (I): C 172.685 172.685 175.605 -2.920 RESID 175 (I): CA 60.470 60.470 59.456 1.014 RESID 175 (I): CB 40.167 40.167 39.837 0.330 RESID 175 (I): H 9.366 9.366 8.798 0.568 RESID 176 (R): N 124.071 124.071 126.331 -2.260 RESID 176 (R): HA 5.195 5.195 4.848 0.347 RESID 176 (R): C 175.314 175.314 174.416 0.898 RESID 176 (R): CA 52.515 52.515 54.039 -1.524 RESID 176 (R): CB 34.349 34.349 32.961 1.388 RESID 176 (R): H 9.102 9.102 8.485 0.617 RESID 177 (E): N 121.893 121.893 122.453 -0.560 RESID 177 (E): HA 4.198 4.198 4.494 -0.296 RESID 177 (E): C 176.503 176.503 175.598 0.905 RESID 177 (E): CA 58.251 58.251 55.983 2.268 RESID 177 (E): CB 30.408 30.408 31.213 -0.805 RESID 177 (E): H 8.838 8.838 8.623 0.215 RESID 178 (S): N 115.898 115.898 121.097 -5.199 RESID 178 (S): HA 4.688 4.688 4.576 0.112 RESID 178 (S): C 176.500 176.500 174.542 1.958 RESID 178 (S): CA 57.187 57.187 57.679 -0.492 RESID 178 (S): CB 63.865 63.865 63.779 0.086 RESID 178 (S): H 7.847 7.847 8.578 -0.731 RESID 179 (E): N 131.171 131.171 123.341 7.830 RESID 179 (E): HA 4.197 4.197 4.332 -0.135 RESID 179 (E): C 178.436 178.436 176.649 1.787 RESID 179 (E): CA 58.352 58.352 58.094 0.258 RESID 179 (E): CB 31.059 31.059 29.421 1.638 RESID 179 (E): H 10.901 10.901 8.936 1.965 RESID 180 (T): N 109.814 109.814 113.243 -3.429 RESID 180 (T): HA 4.239 4.239 4.293 -0.054 RESID 180 (T): C 175.768 175.768 174.356 1.412 RESID 180 (T): CA 63.440 63.440 63.411 0.029 RESID 180 (T): CB 70.734 70.734 69.156 1.578 RESID 180 (T): H 8.271 8.271 8.070 0.201 RESID 181 (T): N 119.865 119.865 118.439 1.426 RESID 181 (T): HA 4.389 4.389 4.463 -0.074 RESID 181 (T): C 173.086 173.086 173.101 -0.015 RESID 181 (T): CA 61.269 61.269 61.596 -0.327 RESID 181 (T): CB 70.122 70.122 70.910 -0.788 RESID 181 (T): H 7.822 7.822 7.706 0.116 RESID 182 (K): N 128.057 128.057 128.340 -0.283 RESID 182 (K): HA 4.115 4.115 4.367 -0.252 RESID 182 (K): C 178.198 178.198 177.601 0.597 RESID 182 (K): CA 57.662 57.662 56.048 1.614 RESID 182 (K): CB 31.598 31.598 31.659 -0.061 RESID 182 (K): H 8.541 8.541 8.760 -0.219 RESID 183 (G): N 114.078 114.078 110.804 3.274 RESID 183 (G): C 173.097 173.097 173.389 -0.292 RESID 183 (G): CA 45.460 45.460 45.182 0.278 RESID 183 (G): H 8.795 8.795 8.646 0.149 RESID 184 (A): N 121.093 121.093 122.092 -0.999 RESID 184 (A): HA 4.915 4.915 4.959 -0.044 RESID 184 (A): C 176.073 176.073 175.141 0.932 RESID 184 (A): CA 49.746 49.746 50.397 -0.651 RESID 184 (A): CB 20.172 20.172 21.061 -0.889 RESID 184 (A): H 7.564 7.564 7.554 0.010 RESID 185 (Y): N 117.702 117.702 112.371 5.331 RESID 185 (Y): HA 5.180 5.180 5.176 0.004 RESID 185 (Y): C 174.304 174.304 173.398 0.906 RESID 185 (Y): CA 57.031 57.031 56.594 0.437 RESID 185 (Y): CB 42.523 42.523 40.470 2.053 RESID 185 (Y): H 8.936 8.936 7.712 1.224 RESID 186 (S): N 116.540 116.540 114.784 1.756 RESID 186 (S): HA 5.628 5.628 5.318 0.310 RESID 186 (S): C 172.810 172.810 173.399 -0.589 RESID 186 (S): CA 56.897 56.897 57.451 -0.554 RESID 186 (S): CB 65.317 65.317 66.622 -1.305 RESID 186 (S): H 9.777 9.777 8.589 1.188 RESID 187 (L): N 129.614 129.614 125.445 4.169 RESID 187 (L): HA 5.265 5.265 4.898 0.367 RESID 187 (L): C 174.969 174.969 175.896 -0.927 RESID 187 (L): CA 53.688 53.688 54.508 -0.820 RESID 187 (L): CB 43.853 43.853 43.656 0.197 RESID 187 (L): H 9.657 9.657 9.011 0.646 RESID 188 (S): N 126.012 126.012 120.733 5.279 RESID 188 (S): HA 5.325 5.325 5.277 0.047 RESID 188 (S): C 172.258 172.258 173.522 -1.264 RESID 188 (S): CA 58.618 58.618 57.137 1.481 RESID 188 (S): CB 65.130 65.130 64.138 0.992 RESID 188 (S): H 9.166 9.166 8.937 0.229 RESID 189 (I): N 123.475 123.475 122.532 0.943 RESID 189 (I): HA 4.813 4.813 5.310 -0.497 RESID 189 (I): C 174.311 174.311 174.332 -0.021 RESID 189 (I): CA 59.760 59.760 58.544 1.216 RESID 189 (I): CB 44.034 44.034 42.102 1.932 RESID 189 (I): H 9.047 9.047 9.113 -0.066 RESID 190 (R): N 127.235 127.235 125.758 1.477 RESID 190 (R): HA 4.376 4.376 4.526 -0.150 RESID 190 (R): C 172.691 172.691 174.200 -1.509 RESID 190 (R): CA 56.507 56.507 55.069 1.438 RESID 190 (R): CB 31.700 31.700 28.982 2.719 RESID 190 (R): H 9.005 9.005 8.072 0.933 RESID 191 (D): N 130.124 130.124 123.584 6.540 RESID 191 (D): HA 5.354 5.354 4.395 0.959 RESID 191 (D): C 174.454 174.454 174.165 0.289 RESID 191 (D): CA 51.797 51.797 52.800 -1.003 RESID 191 (D): CB 45.171 45.171 43.952 1.219 RESID 191 (D): H 9.150 9.150 7.729 1.421 RESID 192 (W): N 120.960 120.960 122.799 -1.839 RESID 192 (W): HA 4.891 4.891 5.105 -0.214 RESID 192 (W): C 174.992 174.992 175.185 -0.193 RESID 192 (W): CA 57.815 57.815 54.868 2.947 RESID 192 (W): CB 33.061 33.061 31.795 1.266 RESID 192 (W): H 8.367 8.367 7.683 0.684 RESID 193 (D): N 122.767 122.767 118.520 4.247 RESID 193 (D): HA 3.870 3.870 4.526 -0.656 RESID 193 (D): C 173.852 173.852 176.533 -2.681 RESID 193 (D): CA 53.519 53.519 54.927 -1.408 RESID 193 (D): CB 43.310 43.310 40.873 2.437 RESID 193 (D): H 6.718 6.718 8.517 -1.799 RESID 194 (D): N 115.219 115.219 115.809 -0.590 RESID 194 (D): HA 3.850 3.850 3.568 0.282 RESID 194 (D): C 176.269 176.269 175.316 0.953 RESID 194 (D): CA 55.552 55.552 54.377 1.175 RESID 194 (D): CB 40.575 40.575 39.909 0.666 RESID 194 (D): H 7.862 7.862 8.407 -0.545 RESID 195 (M): N 118.867 118.867 117.714 1.153 RESID 195 (M): HA 4.367 4.367 4.386 -0.019 RESID 195 (M): C 177.608 177.608 177.081 0.527 RESID 195 (M): CA 56.737 56.737 57.688 -0.951 RESID 195 (M): CB 33.619 33.619 34.060 -0.441 RESID 195 (M): H 8.164 8.164 8.842 -0.678 RESID 196 (K): N 118.981 118.981 117.378 1.603 RESID 196 (K): HA 4.076 4.076 4.364 -0.288 RESID 196 (K): C 177.446 177.446 177.555 -0.109 RESID 196 (K): CA 56.146 56.146 56.119 0.027 RESID 196 (K): CB 33.482 33.482 33.721 -0.239 RESID 196 (K): H 9.193 9.193 8.311 0.882 RESID 197 (G): N 108.873 108.873 111.035 -2.162 RESID 197 (G): C 175.457 175.457 172.632 2.825 RESID 197 (G): CA 45.187 45.187 44.970 0.217 RESID 197 (G): H 7.456 7.456 8.012 -0.556 RESID 198 (D): N 127.134 127.134 117.229 9.905 RESID 198 (D): HA 5.128 5.128 5.037 0.091 RESID 198 (D): C 175.202 175.202 173.475 1.727 RESID 198 (D): CA 55.502 55.502 53.716 1.786 RESID 198 (D): CB 41.519 41.519 43.249 -1.730 RESID 198 (D): H 8.860 8.860 7.786 1.074 RESID 199 (H): N 119.757 119.757 118.953 0.804 RESID 199 (H): HA 4.730 4.730 4.702 0.028 RESID 199 (H): C 171.030 171.030 173.078 -2.048 RESID 199 (H): CA 55.924 55.924 56.391 -0.467 RESID 199 (H): CB 29.531 29.531 32.211 -2.680 RESID 199 (H): H 8.507 8.507 8.402 0.105 RESID 200 (V): N 119.858 119.858 121.027 -1.169 RESID 200 (V): HA 4.785 4.785 4.362 0.423 RESID 200 (V): C 175.163 175.163 173.664 1.499 RESID 200 (V): CA 60.291 60.291 60.644 -0.353 RESID 200 (V): CB 34.530 34.530 33.129 1.401 RESID 200 (V): H 8.705 8.705 7.788 0.917 RESID 201 (K): N 125.858 125.858 126.384 -0.526 RESID 201 (K): HA 4.414 4.414 4.557 -0.143 RESID 201 (K): C 173.985 173.985 174.394 -0.409 RESID 201 (K): CA 55.461 55.461 53.978 1.482 RESID 201 (K): CB 38.261 38.261 35.779 2.482 RESID 201 (K): H 8.653 8.653 8.861 -0.208 RESID 202 (H): N 118.633 118.633 122.467 -3.834 RESID 202 (H): HA 5.677 5.677 5.798 -0.121 RESID 202 (H): C 174.457 174.457 174.909 -0.452 RESID 202 (H): CA 54.413 54.413 54.157 0.256 RESID 202 (H): CB 34.245 34.245 32.949 1.296 RESID 202 (H): H 8.506 8.506 8.381 0.125 RESID 203 (Y): N 122.086 122.086 124.483 -2.397 RESID 203 (Y): HA 4.954 4.954 4.623 0.331 RESID 203 (Y): C 175.117 175.117 174.680 0.437 RESID 203 (Y): CA 56.986 56.986 56.957 0.029 RESID 203 (Y): CB 41.477 41.477 40.844 0.633 RESID 203 (Y): H 9.882 9.882 9.066 0.816 RESID 204 (K): N 125.076 125.076 125.433 -0.357 RESID 204 (K): HA 4.538 4.538 4.416 0.122 RESID 204 (K): C 175.565 175.565 175.682 -0.117 RESID 204 (K): CA 56.260 56.260 55.678 0.582 RESID 204 (K): CB 32.482 32.482 32.479 0.003 RESID 204 (K): H 9.643 9.643 8.731 0.912 RESID 205 (I): N 127.477 127.477 125.856 1.621 RESID 205 (I): HA 4.400 4.400 3.981 0.419 RESID 205 (I): C 175.288 175.288 175.169 0.119 RESID 205 (I): CA 60.355 60.355 60.646 -0.291 RESID 205 (I): CB 39.420 39.420 39.527 -0.107 RESID 205 (I): H 9.119 9.119 8.310 0.809 RESID 206 (R): N 126.517 126.517 124.751 1.766 RESID 206 (R): HA 4.619 4.619 4.600 0.019 RESID 206 (R): C 173.595 173.595 174.217 -0.622 RESID 206 (R): CA 54.119 54.119 53.198 0.921 RESID 206 (R): CB 33.001 33.001 33.398 -0.397 RESID 206 (R): H 8.165 8.165 8.171 -0.006 RESID 207 (K): N 119.528 119.528 125.095 -5.567 RESID 207 (K): HA 4.922 4.922 4.440 0.482 RESID 207 (K): C 177.308 177.308 176.304 1.004 RESID 207 (K): CA 54.149 54.149 55.672 -1.523 RESID 207 (K): CB 35.274 35.274 32.393 2.881 RESID 207 (K): H 8.464 8.464 8.539 -0.075 RESID 208 (L): N 129.722 129.722 127.905 1.817 RESID 208 (L): HA 4.435 4.435 4.253 0.182 RESID 208 (L): C 178.250 178.250 177.785 0.465 RESID 208 (L): CA 54.456 54.456 55.041 -0.585 RESID 208 (L): CB 43.001 43.001 42.908 0.093 RESID 208 (L): H 8.645 8.645 8.492 0.153 RESID 209 (D): N 124.604 124.604 123.379 1.225 RESID 209 (D): HA 4.272 4.272 4.488 -0.216 RESID 209 (D): C 176.929 176.929 176.615 0.314 RESID 209 (D): CA 56.874 56.874 56.324 0.550 RESID 209 (D): CB 40.172 40.172 40.870 -0.698 RESID 209 (D): H 8.824 8.824 8.809 0.015 RESID 210 (N): N 116.327 116.327 114.570 1.757 RESID 210 (N): HA 4.643 4.643 4.648 -0.005 RESID 210 (N): C 174.877 174.877 175.152 -0.275 RESID 210 (N): CA 52.879 52.879 52.866 0.013 RESID 210 (N): CB 37.939 37.939 38.281 -0.342 RESID 210 (N): H 8.341 8.341 7.981 0.360 RESID 211 (G): N 107.738 107.738 107.020 0.718 RESID 211 (G): C 172.971 172.971 173.621 -0.650 RESID 211 (G): CA 45.442 45.442 44.718 0.724 RESID 211 (G): H 7.485 7.485 7.895 -0.410 RESID 212 (G): N 109.568 109.568 106.112 3.456 RESID 212 (G): C 173.174 173.174 172.144 1.030 RESID 212 (G): CA 44.363 44.363 43.295 1.068 RESID 212 (G): H 8.177 8.177 7.182 0.995 RESID 213 (Y): N 117.910 117.910 116.176 1.734 RESID 213 (Y): HA 5.575 5.575 5.466 0.109 RESID 213 (Y): C 177.165 177.165 174.599 2.566 RESID 213 (Y): CA 57.685 57.685 57.161 0.524 RESID 213 (Y): CB 41.612 41.612 43.147 -1.535 RESID 213 (Y): H 9.351 9.351 8.875 0.476 RESID 214 (Y): N 116.298 116.298 115.578 0.720 RESID 214 (Y): HA 5.245 5.245 5.251 -0.006 RESID 214 (Y): C 172.594 172.594 173.625 -1.031 RESID 214 (Y): CA 57.892 57.892 56.450 1.442 RESID 214 (Y): CB 41.156 41.156 40.412 0.744 RESID 214 (Y): H 9.170 9.170 9.116 0.054 RESID 215 (I): N 120.631 120.631 119.283 1.348 RESID 215 (I): HA 4.463 4.463 4.198 0.265 RESID 215 (I): C 176.853 176.853 176.157 0.696 RESID 215 (I): CA 63.389 63.389 61.628 1.761 RESID 215 (I): CB 40.382 40.382 38.917 1.465 RESID 215 (I): H 9.794 9.794 8.949 0.845 RESID 216 (T): N 114.647 114.647 113.363 1.284 RESID 216 (T): HA 5.135 5.135 4.673 0.462 RESID 216 (T): CA 58.086 58.086 60.675 -2.589 RESID 216 (T): CB 69.977 69.977 70.807 -0.830 RESID 216 (T): H 8.851 8.851 7.661 1.190 RESID 217 (T): HA 3.337 3.337 4.524 -1.187 RESID 217 (T): C 175.574 175.574 175.488 0.086 RESID 217 (T): CA 64.861 64.861 63.518 1.343 RESID 217 (T): CB 68.837 68.837 69.030 -0.193 RESID 218 (R): N 118.089 118.089 120.811 -2.722 RESID 218 (R): HA 4.099 4.099 4.276 -0.177 RESID 218 (R): C 175.508 175.508 174.859 0.649 RESID 218 (R): CA 57.080 57.080 55.988 1.092 RESID 218 (R): CB 30.414 30.414 30.443 -0.029 RESID 218 (R): H 7.845 7.845 7.449 0.396 RESID 219 (A): N 124.301 124.301 120.628 3.673 RESID 219 (A): HA 4.329 4.329 4.154 0.175 RESID 219 (A): C 172.715 172.715 174.861 -2.146 RESID 219 (A): CA 51.826 51.826 52.014 -0.188 RESID 219 (A): CB 19.726 19.726 19.929 -0.203 RESID 219 (A): H 7.795 7.795 7.311 0.484 RESID 220 (Q): N 119.702 119.702 119.832 -0.130 RESID 220 (Q): HA 5.053 5.053 4.848 0.205 RESID 220 (Q): C 175.431 175.431 174.680 0.751 RESID 220 (Q): CA 53.347 53.347 54.472 -1.125 RESID 220 (Q): CB 31.406 31.406 30.917 0.489 RESID 220 (Q): H 7.785 7.785 7.956 -0.171 RESID 221 (F): N 118.122 118.122 121.390 -3.268 RESID 221 (F): HA 4.890 4.890 4.898 -0.008 RESID 221 (F): C 175.854 175.854 175.387 0.467 RESID 221 (F): CA 57.106 57.106 56.402 0.704 RESID 221 (F): CB 44.030 44.030 43.234 0.796 RESID 221 (F): H 9.237 9.237 8.687 0.550 RESID 222 (E): N 122.100 122.100 119.077 3.023 RESID 222 (E): HA 4.221 4.221 4.373 -0.152 RESID 222 (E): C 176.880 176.880 176.493 0.387 RESID 222 (E): CA 59.536 59.536 57.041 2.495 RESID 222 (E): CB 30.727 30.727 30.432 0.295 RESID 222 (E): H 9.104 9.104 8.789 0.315 RESID 223 (T): N 101.818 101.818 109.207 -7.389 RESID 223 (T): HA 4.924 4.924 4.860 0.064 RESID 223 (T): C 174.750 174.750 174.620 0.130 RESID 223 (T): CA 58.343 58.343 59.096 -0.753 RESID 223 (T): CB 73.230 73.230 72.247 0.983 RESID 223 (T): H 7.345 7.345 7.552 -0.207 RESID 224 (L): N 121.049 121.049 124.358 -3.309 RESID 224 (L): HA 3.641 3.641 3.778 -0.137 RESID 224 (L): C 178.340 178.340 178.559 -0.219 RESID 224 (L): CA 57.040 57.040 58.194 -1.154 RESID 224 (L): CB 41.998 41.998 40.825 1.173 RESID 224 (L): H 8.740 8.740 8.853 -0.113 RESID 225 (Q): N 118.131 118.131 117.828 0.303 RESID 225 (Q): HA 3.967 3.967 3.282 0.685 RESID 225 (Q): C 178.196 178.196 177.965 0.231 RESID 225 (Q): CA 59.804 59.804 58.976 0.828 RESID 225 (Q): CB 27.997 27.997 28.341 -0.344 RESID 225 (Q): H 8.762 8.762 8.499 0.263 RESID 226 (Q): N 119.113 119.113 117.892 1.221 RESID 226 (Q): HA 3.963 3.963 3.983 -0.020 RESID 226 (Q): C 177.938 177.938 178.313 -0.375 RESID 226 (Q): CA 58.794 58.794 58.155 0.639 RESID 226 (Q): CB 29.488 29.488 28.430 1.058 RESID 226 (Q): H 7.876 7.876 7.852 0.024 RESID 227 (L): N 123.782 123.782 121.095 2.687 RESID 227 (L): HA 2.130 2.130 2.166 -0.036 RESID 227 (L): C 177.375 177.375 178.254 -0.879 RESID 227 (L): CA 59.200 59.200 57.339 1.861 RESID 227 (L): CB 41.624 41.624 41.659 -0.035 RESID 227 (L): H 7.029 7.029 7.237 -0.208 RESID 228 (V): N 119.694 119.694 118.794 0.900 RESID 228 (V): HA 2.766 2.766 3.275 -0.509 RESID 228 (V): C 178.577 178.577 178.502 0.075 RESID 228 (V): CA 66.455 66.455 66.695 -0.240 RESID 228 (V): CB 31.304 31.304 31.017 0.287 RESID 228 (V): H 7.972 7.972 7.597 0.375 RESID 229 (Q): N 119.975 119.975 118.096 1.879 RESID 229 (Q): HA 3.736 3.736 3.947 -0.211 RESID 229 (Q): C 178.367 178.367 178.335 0.032 RESID 229 (Q): CA 59.162 59.162 58.331 0.831 RESID 229 (Q): CB 28.056 28.056 27.855 0.201 RESID 229 (Q): H 8.106 8.106 7.819 0.287 RESID 230 (H): N 118.594 118.594 119.538 -0.944 RESID 230 (H): HA 4.007 4.007 4.239 -0.232 RESID 230 (H): C 177.663 177.663 177.255 0.408 RESID 230 (H): CA 60.239 60.239 59.818 0.421 RESID 230 (H): CB 30.642 30.642 30.039 0.603 RESID 230 (H): H 7.629 7.629 7.586 0.043 RESID 231 (Y): N 114.527 114.527 118.090 -3.563 RESID 231 (Y): HA 4.877 4.877 5.020 -0.143 RESID 231 (Y): C 175.464 175.464 178.160 -2.696 RESID 231 (Y): CA 60.105 60.105 60.070 0.035 RESID 231 (Y): CB 37.523 37.523 37.776 -0.253 RESID 231 (Y): H 7.451 7.451 7.702 -0.251 RESID 232 (S): N 114.292 114.292 115.044 -0.752 RESID 232 (S): HA 4.834 4.834 4.376 0.458 RESID 232 (S): C 175.106 175.106 175.544 -0.438 RESID 232 (S): CA 59.868 59.868 61.375 -1.507 RESID 232 (S): CB 63.342 63.342 62.693 0.649 RESID 232 (S): H 7.613 7.613 7.903 -0.290 RESID 233 (E): N 121.606 121.606 119.391 2.215 RESID 233 (E): HA 4.162 4.162 4.344 -0.182 RESID 233 (E): C 176.709 176.709 176.881 -0.172 RESID 233 (E): CA 57.553 57.553 57.422 0.131 RESID 233 (E): CB 30.558 30.558 30.614 -0.056 RESID 233 (E): H 7.257 7.257 7.624 -0.367 RESID 234 (R): N 115.876 115.876 116.040 -0.164 RESID 234 (R): HA 4.222 4.222 4.515 -0.293 RESID 234 (R): C 172.677 172.677 173.628 -0.951 RESID 234 (R): CA 54.614 54.614 54.433 0.181 RESID 234 (R): CB 31.710 31.710 32.263 -0.553 RESID 234 (R): H 7.551 7.551 7.902 -0.351 RESID 235 (A): N 121.840 121.840 121.679 0.161 RESID 235 (A): HA 3.863 3.863 4.685 -0.822 RESID 235 (A): C 177.987 177.987 176.601 1.386 RESID 235 (A): CA 54.768 54.768 51.182 3.586 RESID 235 (A): CB 18.026 18.026 19.204 -1.178 RESID 235 (A): H 8.388 8.388 8.557 -0.169 RESID 236 (A): N 115.506 115.506 126.824 -11.318 RESID 236 (A): HA 3.977 3.977 4.407 -0.430 RESID 236 (A): C 176.713 176.713 177.546 -0.833 RESID 236 (A): CA 52.520 52.520 51.400 1.120 RESID 236 (A): CB 18.739 18.739 18.800 -0.061 RESID 236 (A): H 8.231 8.231 9.009 -0.778 RESID 237 (G): N 105.045 105.045 105.741 -0.696 RESID 237 (G): C 175.737 175.737 173.561 2.176 RESID 237 (G): CA 45.199 45.199 44.905 0.294 RESID 237 (G): H 8.229 8.229 7.983 0.246 RESID 238 (L): N 119.594 119.594 118.885 0.709 RESID 238 (L): HA 4.104 4.104 4.457 -0.353 RESID 238 (L): C 176.522 176.522 177.101 -0.579 RESID 238 (L): CA 54.433 54.433 53.115 1.318 RESID 238 (L): CB 42.327 42.327 44.801 -2.474 RESID 238 (L): H 8.053 8.053 8.194 -0.141 RESID 239 (C): N 117.044 117.044 116.578 0.466 RESID 239 (C): HA 4.239 4.239 4.577 -0.338 RESID 239 (C): C 173.217 173.217 174.689 -1.472 RESID 239 (C): CA 58.368 58.368 58.789 -0.421 RESID 239 (C): CB 28.708 28.708 28.731 -0.023 RESID 239 (C): H 7.375 7.375 8.436 -1.061 RESID 240 (C): N 114.944 114.944 119.305 -4.361 RESID 240 (C): HA 4.441 4.441 4.572 -0.131 RESID 240 (C): C 170.418 170.418 173.740 -3.322 RESID 240 (C): CA 56.236 56.236 57.922 -1.686 RESID 240 (C): CB 29.369 29.369 30.558 -1.188 RESID 240 (C): H 7.346 7.346 7.547 -0.201 RESID 241 (R): N 117.257 117.257 121.369 -4.112 RESID 241 (R): HA 4.058 4.058 4.251 -0.193 RESID 241 (R): C 174.896 174.896 175.531 -0.635 RESID 241 (R): CA 56.031 56.031 55.388 0.643 RESID 241 (R): CB 31.439 31.439 30.636 0.803 RESID 241 (R): H 7.880 7.880 8.305 -0.425 RESID 242 (L): N 120.246 120.246 121.643 -1.397 RESID 242 (L): HA 3.902 3.902 4.431 -0.529 RESID 242 (L): C 176.637 176.637 177.174 -0.537 RESID 242 (L): CA 54.528 54.528 54.056 0.472 RESID 242 (L): CB 38.338 38.338 39.769 -1.431 RESID 242 (L): H 7.667 7.667 8.826 -1.159 RESID 243 (V): N 123.817 123.817 118.387 5.430 RESID 243 (V): HA 3.936 3.936 4.304 -0.368 RESID 243 (V): CA 64.709 64.709 61.984 2.725 RESID 243 (V): CB 34.113 34.113 32.600 1.513 RESID 243 (V): H 8.345 8.345 7.731 0.614 RESID 244 (V): HA 4.922 4.922 4.538 0.384 RESID 244 (V): CA 58.000 58.000 59.142 -1.142 RESID 244 (V): CB 34.925 34.925 34.738 0.187 RESID 245 (P): HA 3.859 3.859 4.704 -0.845 RESID 245 (P): C 176.361 176.361 175.439 0.922 RESID 245 (P): CA 61.513 61.513 61.660 -0.147 RESID 245 (P): CB 32.193 32.193 33.137 -0.944 RESID 246 (C): N 123.122 123.122 119.502 3.620 RESID 246 (C): HA 3.788 3.788 4.679 -0.891 RESID 246 (C): C 172.963 172.963 174.026 -1.063 RESID 246 (C): CA 60.225 60.225 58.552 1.673 RESID 246 (C): CB 27.792 27.792 28.467 -0.675 RESID 246 (C): H 8.277 8.277 8.112 0.165 RESID 247 (H): N 125.838 125.838 124.149 1.689 RESID 247 (H): HA 4.623 4.623 4.899 -0.276 RESID 247 (H): C 174.280 174.280 173.785 0.495 RESID 247 (H): CA 56.225 56.225 55.956 0.269 RESID 247 (H): CB 29.394 29.394 30.825 -1.431 RESID 247 (H): H 8.367 8.367 8.838 -0.471 N HA C CA CB H RESID 151 (F): 5.670 0.058 -0.435 -0.399 1.048 1.116 RESID 152 (G): -3.403 ----- 1.682 2.571 ----- -1.829 RESID 153 (K): 6.436 -0.417 -0.837 1.201 -1.092 0.345 RESID 154 (L): 8.202 -0.299 0.797 -0.108 0.228 -0.353 RESID 155 (G): 6.964 ----- -0.965 -1.550 ----- -0.308 RESID 156 (R): 0.590 -0.719 -0.544 1.664 0.682 0.718 RESID 157 (K): -0.859 -0.232 1.835 -0.138 -0.239 0.489 RESID 158 (D): 0.203 0.023 0.143 -0.105 0.997 -0.363 RESID 159 (A): 0.669 -0.403 -0.515 0.342 0.006 0.303 RESID 160 (E): -2.442 -0.147 -1.869 1.313 -1.237 0.298 RESID 161 (R): 0.434 -0.092 1.889 0.468 -0.093 -0.566 RESID 162 (Q): -0.428 -0.140 1.920 1.345 -0.147 0.393 RESID 163 (L): -0.906 -0.354 0.648 0.653 1.100 0.000 RESID 164 (L): 2.335 -0.098 -1.913 0.454 -1.631 0.440 RESID 165 (S): -0.086 0.086 -1.875 -1.136 0.588 -0.148 RESID 166 (F): 7.976 -0.614 0.590 3.172 -0.279 2.037 RESID 167 (G): 4.070 ----- -0.661 -0.422 ----- 0.554 RESID 168 (N): 0.405 0.279 ----- -1.244 0.945 -0.905 RESID 169 (P): ----- -0.030 0.932 -1.455 0.451 ----- RESID 170 (R): 2.597 -0.348 -0.102 2.132 0.248 0.524 RESID 171 (G): 3.242 ----- 1.132 0.845 ----- 0.687 RESID 172 (T): -0.693 0.791 0.854 0.036 -0.582 0.091 RESID 173 (F): -1.647 0.053 -1.109 0.169 1.729 0.300 RESID 174 (L): 1.695 0.203 0.406 0.079 0.580 0.500 RESID 175 (I): -0.326 0.297 -2.920 1.014 0.330 0.568 RESID 176 (R): -2.260 0.347 0.898 -1.524 1.388 0.617 RESID 177 (E): -0.560 -0.296 0.905 2.268 -0.805 0.215 RESID 178 (S): -5.199 0.112 1.958 -0.492 0.086 -0.731 RESID 179 (E): 7.830 -0.135 1.787 0.258 1.638 1.965 RESID 180 (T): -3.429 -0.054 1.412 0.029 1.578 0.201 RESID 181 (T): 1.426 -0.074 -0.015 -0.327 -0.788 0.116 RESID 182 (K): -0.283 -0.252 0.597 1.614 -0.061 -0.219 RESID 183 (G): 3.274 ----- -0.292 0.278 ----- 0.149 RESID 184 (A): -0.999 -0.044 0.932 -0.651 -0.889 0.010 RESID 185 (Y): 5.331 0.004 0.906 0.437 2.053 1.224 RESID 186 (S): 1.756 0.310 -0.589 -0.554 -1.305 1.188 RESID 187 (L): 4.169 0.367 -0.927 -0.820 0.197 0.646 RESID 188 (S): 5.279 0.047 -1.264 1.481 0.992 0.229 RESID 189 (I): 0.943 -0.497 -0.021 1.216 1.932 -0.066 RESID 190 (R): 1.477 -0.150 -1.509 1.438 2.719 0.933 RESID 191 (D): 6.540 0.959 0.289 -1.003 1.219 1.421 RESID 192 (W): -1.839 -0.214 -0.193 2.947 1.266 0.684 RESID 193 (D): 4.247 -0.656 -2.681 -1.408 2.437 -1.799 RESID 194 (D): -0.590 0.282 0.953 1.175 0.666 -0.545 RESID 195 (M): 1.153 -0.019 0.527 -0.951 -0.441 -0.678 RESID 196 (K): 1.603 -0.288 -0.109 0.027 -0.239 0.882 RESID 197 (G): -2.162 ----- 2.825 0.217 ----- -0.556 RESID 198 (D): 9.905 0.091 1.727 1.786 -1.730 1.074 RESID 199 (H): 0.804 0.028 -2.048 -0.467 -2.680 0.105 RESID 200 (V): -1.169 0.423 1.499 -0.353 1.401 0.917 RESID 201 (K): -0.526 -0.143 -0.409 1.482 2.482 -0.208 RESID 202 (H): -3.834 -0.121 -0.452 0.256 1.296 0.125 RESID 203 (Y): -2.397 0.331 0.437 0.029 0.633 0.816 RESID 204 (K): -0.357 0.122 -0.117 0.582 0.003 0.912 RESID 205 (I): 1.621 0.419 0.119 -0.291 -0.107 0.809 RESID 206 (R): 1.766 0.019 -0.622 0.921 -0.397 -0.006 RESID 207 (K): -5.567 0.482 1.004 -1.523 2.881 -0.075 RESID 208 (L): 1.817 0.182 0.465 -0.585 0.093 0.153 RESID 209 (D): 1.225 -0.216 0.314 0.550 -0.698 0.015 RESID 210 (N): 1.757 -0.005 -0.275 0.013 -0.342 0.360 RESID 211 (G): 0.718 ----- -0.650 0.724 ----- -0.410 RESID 212 (G): 3.456 ----- 1.030 1.068 ----- 0.995 RESID 213 (Y): 1.734 0.109 2.566 0.524 -1.535 0.476 RESID 214 (Y): 0.720 -0.006 -1.031 1.442 0.744 0.054 RESID 215 (I): 1.348 0.265 0.696 1.761 1.465 0.845 RESID 216 (T): 1.284 0.462 ----- -2.589 -0.830 1.190 RESID 217 (T): ----- -1.187 0.086 1.343 -0.193 ----- RESID 218 (R): -2.722 -0.177 0.649 1.092 -0.029 0.396 RESID 219 (A): 3.673 0.175 -2.146 -0.188 -0.203 0.484 RESID 220 (Q): -0.130 0.205 0.751 -1.125 0.489 -0.171 RESID 221 (F): -3.268 -0.008 0.467 0.704 0.796 0.550 RESID 222 (E): 3.023 -0.152 0.387 2.495 0.295 0.315 RESID 223 (T): -7.389 0.064 0.130 -0.753 0.983 -0.207 RESID 224 (L): -3.309 -0.137 -0.219 -1.154 1.173 -0.113 RESID 225 (Q): 0.303 0.685 0.231 0.828 -0.344 0.263 RESID 226 (Q): 1.221 -0.020 -0.375 0.639 1.058 0.024 RESID 227 (L): 2.687 -0.036 -0.879 1.861 -0.035 -0.208 RESID 228 (V): 0.900 -0.509 0.075 -0.240 0.287 0.375 RESID 229 (Q): 1.879 -0.211 0.032 0.831 0.201 0.287 RESID 230 (H): -0.944 -0.232 0.408 0.421 0.603 0.043 RESID 231 (Y): -3.563 -0.143 -2.696 0.035 -0.253 -0.251 RESID 232 (S): -0.752 0.458 -0.438 -1.507 0.649 -0.290 RESID 233 (E): 2.215 -0.182 -0.172 0.131 -0.056 -0.367 RESID 234 (R): -0.164 -0.293 -0.951 0.181 -0.553 -0.351 RESID 235 (A): 0.161 -0.822 1.386 3.586 -1.178 -0.169 RESID 236 (A): -11.318 -0.430 -0.833 1.120 -0.061 -0.778 RESID 237 (G): -0.696 ----- 2.176 0.294 ----- 0.246 RESID 238 (L): 0.709 -0.353 -0.579 1.318 -2.474 -0.141 RESID 239 (C): 0.466 -0.338 -1.472 -0.421 -0.023 -1.061 RESID 240 (C): -4.361 -0.131 -3.322 -1.686 -1.188 -0.201 RESID 241 (R): -4.112 -0.193 -0.635 0.643 0.803 -0.425 RESID 242 (L): -1.397 -0.529 -0.537 0.472 -1.431 -1.159 RESID 243 (V): 5.430 -0.368 ----- 2.725 1.513 0.614 RESID 244 (V): ----- 0.384 ----- -1.142 0.187 ----- RESID 245 (P): ----- -0.845 0.922 -0.147 -0.944 ----- RESID 246 (C): 3.620 -0.891 -1.063 1.673 -0.675 0.165 RESID 247 (H): 1.689 -0.276 0.495 0.269 -1.431 -0.471 DATA CS_STAT_INFO N RMS: 3.509 ppm Count: 94 Average Difference: -0.766 +/- 3.443 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 107 Average Difference: 0.038 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 94 Average Difference: -0.021 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 98 Average Difference: -0.384 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 89 Average Difference: -0.201 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 94 Average Difference: -0.168 +/- 0.667 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.861 4.099 RESID 150 (Y): HA 5.227 5.227 4.623 0.604 RESID 150 (Y): C 175.438 175.438 175.268 0.170 RESID 150 (Y): CA 58.736 58.736 57.965 0.770 RESID 150 (Y): CB 38.144 38.144 38.193 -0.049 RESID 150 (Y): H 7.694 7.694 8.696 -1.002 RESID 151 (F): N 128.698 128.698 123.778 4.920 RESID 151 (F): HA 4.408 4.408 4.397 0.011 RESID 151 (F): C 175.543 175.543 176.214 -0.671 RESID 151 (F): CA 57.419 57.419 57.993 -0.574 RESID 151 (F): CB 40.339 40.339 39.223 1.116 RESID 151 (F): H 9.252 9.252 8.835 0.417 RESID 152 (G): N 104.455 104.455 107.453 -2.998 RESID 152 (G): C 173.958 173.958 172.931 1.027 RESID 152 (G): CA 47.545 47.545 44.768 2.777 RESID 152 (G): H 5.553 5.553 7.366 -1.813 RESID 153 (K): N 127.586 127.586 121.392 6.194 RESID 153 (K): HA 4.209 4.209 4.507 -0.298 RESID 153 (K): C 174.488 174.488 175.931 -1.443 RESID 153 (K): CA 56.995 56.995 55.791 1.204 RESID 153 (K): CB 31.149 31.149 30.604 0.545 RESID 153 (K): H 8.704 8.704 8.248 0.456 RESID 154 (L): N 128.976 128.976 120.347 8.629 RESID 154 (L): HA 4.400 4.400 4.704 -0.304 RESID 154 (L): C 175.738 175.738 174.988 0.750 RESID 154 (L): CA 54.836 54.836 54.201 0.635 RESID 154 (L): CB 44.584 44.584 44.523 0.061 RESID 154 (L): H 7.599 7.599 7.920 -0.321 RESID 155 (G): N 114.557 114.557 106.656 7.901 RESID 155 (G): C 173.229 173.229 175.171 -1.942 RESID 155 (G): CA 44.951 44.951 46.476 -1.525 RESID 155 (G): H 9.117 9.117 9.337 -0.220 RESID 156 (R): N 121.869 121.869 120.785 1.084 RESID 156 (R): HA 3.441 3.441 4.395 -0.954 RESID 156 (R): C 177.951 177.951 178.350 -0.399 RESID 156 (R): CA 60.646 60.646 57.777 2.869 RESID 156 (R): CB 31.081 31.081 29.882 1.199 RESID 156 (R): H 8.583 8.583 7.926 0.657 RESID 157 (K): N 118.128 118.128 119.073 -0.945 RESID 157 (K): HA 3.952 3.952 4.333 -0.381 RESID 157 (K): C 179.835 179.835 178.083 1.752 RESID 157 (K): CA 59.567 59.567 59.185 0.382 RESID 157 (K): CB 31.338 31.338 31.762 -0.424 RESID 157 (K): H 8.716 8.716 8.238 0.478 RESID 158 (D): N 120.485 120.485 119.064 1.421 RESID 158 (D): HA 4.416 4.416 4.296 0.120 RESID 158 (D): C 178.566 178.566 177.945 0.621 RESID 158 (D): CA 57.221 57.221 57.806 -0.585 RESID 158 (D): CB 40.631 40.631 39.313 1.318 RESID 158 (D): H 8.121 8.121 8.810 -0.689 RESID 159 (A): N 122.311 122.311 122.911 -0.600 RESID 159 (A): HA 3.771 3.771 4.048 -0.277 RESID 159 (A): C 179.212 179.212 179.529 -0.317 RESID 159 (A): CA 55.347 55.347 54.794 0.553 RESID 159 (A): CB 18.347 18.347 18.499 -0.152 RESID 159 (A): H 8.555 8.555 8.154 0.401 RESID 160 (E): N 115.994 115.994 118.149 -2.155 RESID 160 (E): HA 3.768 3.768 3.925 -0.157 RESID 160 (E): C 177.305 177.305 179.074 -1.769 RESID 160 (E): CA 60.672 60.672 59.245 1.427 RESID 160 (E): CB 28.416 28.416 29.583 -1.167 RESID 160 (E): H 8.300 8.300 8.207 0.093 RESID 161 (R): N 117.450 117.450 117.835 -0.385 RESID 161 (R): HA 3.876 3.876 3.971 -0.095 RESID 161 (R): C 179.290 179.290 177.937 1.353 RESID 161 (R): CA 59.310 59.310 58.689 0.621 RESID 161 (R): CB 29.982 29.982 30.089 -0.107 RESID 161 (R): H 7.784 7.784 8.333 -0.549 RESID 162 (Q): N 117.113 117.113 117.869 -0.756 RESID 162 (Q): HA 3.867 3.867 4.225 -0.358 RESID 162 (Q): C 179.546 179.546 177.560 1.986 RESID 162 (Q): CA 59.001 59.001 57.614 1.387 RESID 162 (Q): CB 28.535 28.535 28.841 -0.306 RESID 162 (Q): H 7.816 7.816 7.784 0.032 RESID 163 (L): N 119.516 119.516 119.408 0.108 RESID 163 (L): HA 3.820 3.820 3.960 -0.140 RESID 163 (L): C 179.443 179.443 176.737 2.706 RESID 163 (L): CA 57.973 57.973 56.309 1.664 RESID 163 (L): CB 43.303 43.303 42.226 1.077 RESID 163 (L): H 8.251 8.251 7.519 0.732 RESID 164 (L): N 117.732 117.732 113.729 4.003 RESID 164 (L): HA 4.204 4.204 4.290 -0.086 RESID 164 (L): C 175.694 175.694 176.896 -1.202 RESID 164 (L): CA 55.596 55.596 53.986 1.610 RESID 164 (L): CB 39.922 39.922 42.066 -2.144 RESID 164 (L): H 8.065 8.065 7.327 0.738 RESID 165 (S): N 116.327 116.327 116.168 0.159 RESID 165 (S): HA 4.306 4.306 4.258 0.048 RESID 165 (S): C 173.599 173.599 175.694 -2.095 RESID 165 (S): CA 59.789 59.789 60.791 -1.002 RESID 165 (S): CB 64.024 64.024 63.970 0.054 RESID 165 (S): H 7.044 7.044 7.268 -0.224 RESID 166 (F): N 123.590 123.590 118.231 5.359 RESID 166 (F): HA 4.322 4.322 4.831 -0.509 RESID 166 (F): C 176.883 176.883 176.363 0.520 RESID 166 (F): CA 59.921 59.921 56.876 3.045 RESID 166 (F): CB 39.126 39.126 38.911 0.215 RESID 166 (F): H 8.551 8.551 6.914 1.637 RESID 167 (G): N 113.780 113.780 107.998 5.782 RESID 167 (G): C 174.067 174.067 174.161 -0.094 RESID 167 (G): CA 44.712 44.712 45.008 -0.296 RESID 167 (G): H 8.274 8.274 8.259 0.015 RESID 168 (N): N 119.981 119.981 117.689 2.292 RESID 168 (N): HA 5.072 5.072 4.854 0.218 RESID 168 (N): CA 50.267 50.267 51.770 -1.503 RESID 168 (N): CB 38.625 38.625 38.138 0.487 RESID 168 (N): H 6.968 6.968 7.989 -1.021 RESID 169 (P): HA 4.495 4.495 4.672 -0.177 RESID 169 (P): C 177.812 177.812 176.679 1.133 RESID 169 (P): CA 61.606 61.606 62.648 -1.042 RESID 169 (P): CB 33.212 33.212 33.109 0.103 RESID 170 (R): N 123.256 123.256 119.539 3.717 RESID 170 (R): HA 3.827 3.827 3.974 -0.147 RESID 170 (R): C 176.996 176.996 177.495 -0.499 RESID 170 (R): CA 58.878 58.878 56.841 2.037 RESID 170 (R): CB 29.917 29.917 29.416 0.501 RESID 170 (R): H 8.706 8.706 8.535 0.171 RESID 171 (G): N 114.429 114.429 110.408 4.021 RESID 171 (G): C 176.003 176.003 175.043 0.960 RESID 171 (G): CA 45.797 45.797 44.731 1.066 RESID 171 (G): H 9.521 9.521 8.696 0.825 RESID 172 (T): N 120.873 120.873 120.160 0.713 RESID 172 (T): HA 5.278 5.278 4.503 0.775 RESID 172 (T): C 174.172 174.172 173.161 1.011 RESID 172 (T): CA 64.712 64.712 64.353 0.359 RESID 172 (T): CB 67.854 67.854 69.325 -1.471 RESID 172 (T): H 7.842 7.842 7.643 0.199 RESID 173 (F): N 122.731 122.731 122.473 0.258 RESID 173 (F): HA 6.031 6.031 5.873 0.158 RESID 173 (F): C 172.323 172.323 173.451 -1.128 RESID 173 (F): CA 55.355 55.355 55.266 0.089 RESID 173 (F): CB 44.674 44.674 43.055 1.619 RESID 173 (F): H 8.322 8.322 7.904 0.418 RESID 174 (L): N 114.345 114.345 114.159 0.186 RESID 174 (L): HA 4.789 4.789 4.955 -0.166 RESID 174 (L): C 174.904 174.904 174.913 -0.009 RESID 174 (L): CA 54.643 54.643 54.842 -0.199 RESID 174 (L): CB 45.523 45.523 45.647 -0.124 RESID 174 (L): H 8.963 8.963 8.988 -0.025 RESID 175 (I): N 119.920 119.920 120.348 -0.428 RESID 175 (I): HA 5.622 5.622 4.837 0.785 RESID 175 (I): C 172.685 172.685 175.568 -2.883 RESID 175 (I): CA 60.470 60.470 59.938 0.532 RESID 175 (I): CB 40.167 40.167 38.216 1.951 RESID 175 (I): H 9.366 9.366 8.859 0.507 RESID 176 (R): N 124.071 124.071 127.403 -3.332 RESID 176 (R): HA 5.195 5.195 4.840 0.355 RESID 176 (R): C 175.314 175.314 174.754 0.560 RESID 176 (R): CA 52.515 52.515 53.985 -1.470 RESID 176 (R): CB 34.349 34.349 32.682 1.667 RESID 176 (R): H 9.102 9.102 8.595 0.507 RESID 177 (E): N 121.893 121.893 122.930 -1.037 RESID 177 (E): HA 4.198 4.198 4.572 -0.374 RESID 177 (E): C 176.503 176.503 175.709 0.794 RESID 177 (E): CA 58.251 58.251 55.492 2.759 RESID 177 (E): CB 30.408 30.408 31.532 -1.124 RESID 177 (E): H 8.838 8.838 8.647 0.191 RESID 178 (S): N 115.898 115.898 120.059 -4.161 RESID 178 (S): HA 4.688 4.688 4.486 0.202 RESID 178 (S): C 176.500 176.500 174.986 1.514 RESID 178 (S): CA 57.187 57.187 58.779 -1.592 RESID 178 (S): CB 63.865 63.865 63.781 0.084 RESID 178 (S): H 7.847 7.847 8.517 -0.670 RESID 179 (E): N 131.171 131.171 124.975 6.196 RESID 179 (E): HA 4.197 4.197 4.366 -0.169 RESID 179 (E): C 178.436 178.436 177.161 1.275 RESID 179 (E): CA 58.352 58.352 58.610 -0.258 RESID 179 (E): CB 31.059 31.059 29.249 1.810 RESID 179 (E): H 10.901 10.901 8.831 2.070 RESID 180 (T): N 109.814 109.814 114.834 -5.020 RESID 180 (T): HA 4.239 4.239 4.350 -0.111 RESID 180 (T): C 175.768 175.768 173.920 1.848 RESID 180 (T): CA 63.440 63.440 63.030 0.410 RESID 180 (T): CB 70.734 70.734 69.292 1.442 RESID 180 (T): H 8.271 8.271 7.841 0.430 RESID 181 (T): N 119.865 119.865 117.784 2.081 RESID 181 (T): HA 4.389 4.389 4.471 -0.082 RESID 181 (T): C 173.086 173.086 172.848 0.238 RESID 181 (T): CA 61.269 61.269 61.393 -0.124 RESID 181 (T): CB 70.122 70.122 70.873 -0.751 RESID 181 (T): H 7.822 7.822 7.516 0.306 RESID 182 (K): N 128.057 128.057 126.923 1.134 RESID 182 (K): HA 4.115 4.115 4.504 -0.389 RESID 182 (K): C 178.198 178.198 177.945 0.253 RESID 182 (K): CA 57.662 57.662 56.293 1.369 RESID 182 (K): CB 31.598 31.598 32.253 -0.655 RESID 182 (K): H 8.541 8.541 8.244 0.297 RESID 183 (G): N 114.078 114.078 110.839 3.239 RESID 183 (G): C 173.097 173.097 174.185 -1.088 RESID 183 (G): CA 45.460 45.460 45.061 0.399 RESID 183 (G): H 8.795 8.795 8.876 -0.081 RESID 184 (A): N 121.093 121.093 123.581 -2.488 RESID 184 (A): HA 4.915 4.915 4.771 0.144 RESID 184 (A): C 176.073 176.073 175.301 0.772 RESID 184 (A): CA 49.746 49.746 50.886 -1.140 RESID 184 (A): CB 20.172 20.172 20.805 -0.633 RESID 184 (A): H 7.564 7.564 7.382 0.182 RESID 185 (Y): N 117.702 117.702 113.269 4.433 RESID 185 (Y): HA 5.180 5.180 5.203 -0.023 RESID 185 (Y): C 174.304 174.304 173.492 0.812 RESID 185 (Y): CA 57.031 57.031 56.147 0.884 RESID 185 (Y): CB 42.523 42.523 40.605 1.918 RESID 185 (Y): H 8.936 8.936 7.772 1.164 RESID 186 (S): N 116.540 116.540 114.246 2.294 RESID 186 (S): HA 5.628 5.628 5.361 0.267 RESID 186 (S): C 172.810 172.810 172.951 -0.141 RESID 186 (S): CA 56.897 56.897 57.141 -0.244 RESID 186 (S): CB 65.317 65.317 66.471 -1.154 RESID 186 (S): H 9.777 9.777 9.266 0.511 RESID 187 (L): N 129.614 129.614 126.782 2.832 RESID 187 (L): HA 5.265 5.265 4.704 0.561 RESID 187 (L): C 174.969 174.969 175.803 -0.834 RESID 187 (L): CA 53.688 53.688 54.366 -0.678 RESID 187 (L): CB 43.853 43.853 43.468 0.386 RESID 187 (L): H 9.657 9.657 8.930 0.727 RESID 188 (S): N 126.012 126.012 123.564 2.448 RESID 188 (S): HA 5.325 5.325 4.879 0.446 RESID 188 (S): C 172.258 172.258 173.748 -1.490 RESID 188 (S): CA 58.618 58.618 58.868 -0.250 RESID 188 (S): CB 65.130 65.130 63.125 2.005 RESID 188 (S): H 9.166 9.166 8.649 0.517 RESID 189 (I): N 123.475 123.475 119.510 3.965 RESID 189 (I): HA 4.813 4.813 5.109 -0.296 RESID 189 (I): C 174.311 174.311 174.167 0.144 RESID 189 (I): CA 59.760 59.760 58.309 1.451 RESID 189 (I): CB 44.034 44.034 41.994 2.040 RESID 189 (I): H 9.047 9.047 7.638 1.409 RESID 190 (R): N 127.235 127.235 123.246 3.989 RESID 190 (R): HA 4.376 4.376 4.126 0.250 RESID 190 (R): C 172.691 172.691 174.231 -1.540 RESID 190 (R): CA 56.507 56.507 56.295 0.212 RESID 190 (R): CB 31.700 31.700 29.747 1.953 RESID 190 (R): H 9.005 9.005 7.845 1.160 RESID 191 (D): N 130.124 130.124 124.958 5.166 RESID 191 (D): HA 5.354 5.354 4.269 1.085 RESID 191 (D): C 174.454 174.454 174.104 0.350 RESID 191 (D): CA 51.797 51.797 52.416 -0.619 RESID 191 (D): CB 45.171 45.171 42.779 2.392 RESID 191 (D): H 9.150 9.150 7.721 1.429 RESID 192 (W): N 120.960 120.960 120.267 0.693 RESID 192 (W): HA 4.891 4.891 3.957 0.934 RESID 192 (W): C 174.992 174.992 174.837 0.155 RESID 192 (W): CA 57.815 57.815 54.621 3.194 RESID 192 (W): CB 33.061 33.061 31.134 1.927 RESID 192 (W): H 8.367 8.367 7.315 1.052 RESID 193 (D): N 122.767 122.767 120.095 2.672 RESID 193 (D): HA 3.870 3.870 4.760 -0.890 RESID 193 (D): C 173.852 173.852 176.300 -2.448 RESID 193 (D): CA 53.519 53.519 55.669 -2.150 RESID 193 (D): CB 43.310 43.310 40.649 2.661 RESID 193 (D): H 6.718 6.718 8.775 -2.057 RESID 194 (D): N 115.219 115.219 116.095 -0.876 RESID 194 (D): HA 3.850 3.850 3.637 0.213 RESID 194 (D): C 176.269 176.269 175.691 0.578 RESID 194 (D): CA 55.552 55.552 55.475 0.077 RESID 194 (D): CB 40.575 40.575 40.186 0.389 RESID 194 (D): H 7.862 7.862 8.572 -0.710 RESID 195 (M): N 118.867 118.867 117.225 1.642 RESID 195 (M): HA 4.367 4.367 4.227 0.140 RESID 195 (M): C 177.608 177.608 176.956 0.652 RESID 195 (M): CA 56.737 56.737 57.518 -0.781 RESID 195 (M): CB 33.619 33.619 33.120 0.499 RESID 195 (M): H 8.164 8.164 8.335 -0.171 RESID 196 (K): N 118.981 118.981 116.292 2.689 RESID 196 (K): HA 4.076 4.076 4.318 -0.242 RESID 196 (K): C 177.446 177.446 176.201 1.245 RESID 196 (K): CA 56.146 56.146 55.997 0.149 RESID 196 (K): CB 33.482 33.482 32.678 0.804 RESID 196 (K): H 9.193 9.193 7.664 1.529 RESID 197 (G): N 108.873 108.873 110.972 -2.099 RESID 197 (G): C 175.457 175.457 173.480 1.977 RESID 197 (G): CA 45.187 45.187 44.955 0.232 RESID 197 (G): H 7.456 7.456 7.715 -0.259 RESID 198 (D): N 127.134 127.134 117.444 9.690 RESID 198 (D): HA 5.128 5.128 4.667 0.461 RESID 198 (D): C 175.202 175.202 174.465 0.737 RESID 198 (D): CA 55.502 55.502 53.790 1.712 RESID 198 (D): CB 41.519 41.519 42.476 -0.957 RESID 198 (D): H 8.860 8.860 8.397 0.463 RESID 199 (H): N 119.757 119.757 113.453 6.304 RESID 199 (H): HA 4.730 4.730 4.852 -0.122 RESID 199 (H): C 171.030 171.030 172.761 -1.731 RESID 199 (H): CA 55.924 55.924 55.077 0.847 RESID 199 (H): CB 29.531 29.531 31.796 -2.265 RESID 199 (H): H 8.507 8.507 7.844 0.663 RESID 200 (V): N 119.858 119.858 119.543 0.315 RESID 200 (V): HA 4.785 4.785 4.577 0.208 RESID 200 (V): C 175.163 175.163 173.829 1.334 RESID 200 (V): CA 60.291 60.291 59.900 0.391 RESID 200 (V): CB 34.530 34.530 34.257 0.273 RESID 200 (V): H 8.705 8.705 8.381 0.324 RESID 201 (K): N 125.858 125.858 128.113 -2.255 RESID 201 (K): HA 4.414 4.414 4.616 -0.202 RESID 201 (K): C 173.985 173.985 174.807 -0.822 RESID 201 (K): CA 55.461 55.461 54.142 1.319 RESID 201 (K): CB 38.261 38.261 35.720 2.541 RESID 201 (K): H 8.653 8.653 7.996 0.657 RESID 202 (H): N 118.633 118.633 124.656 -6.023 RESID 202 (H): HA 5.677 5.677 5.137 0.540 RESID 202 (H): C 174.457 174.457 175.359 -0.902 RESID 202 (H): CA 54.413 54.413 54.849 -0.436 RESID 202 (H): CB 34.245 34.245 30.474 3.771 RESID 202 (H): H 8.506 8.506 8.658 -0.152 RESID 203 (Y): N 122.086 122.086 126.621 -4.535 RESID 203 (Y): HA 4.954 4.954 4.527 0.427 RESID 203 (Y): C 175.117 175.117 175.308 -0.191 RESID 203 (Y): CA 56.986 56.986 55.251 1.736 RESID 203 (Y): CB 41.477 41.477 37.882 3.595 RESID 203 (Y): H 9.882 9.882 8.957 0.925 RESID 204 (K): N 125.076 125.076 125.627 -0.551 RESID 204 (K): HA 4.538 4.538 4.226 0.312 RESID 204 (K): C 175.565 175.565 176.049 -0.484 RESID 204 (K): CA 56.260 56.260 55.761 0.499 RESID 204 (K): CB 32.482 32.482 31.513 0.969 RESID 204 (K): H 9.643 9.643 8.671 0.972 RESID 205 (I): N 127.477 127.477 126.415 1.062 RESID 205 (I): HA 4.400 4.400 4.012 0.388 RESID 205 (I): C 175.288 175.288 174.658 0.630 RESID 205 (I): CA 60.355 60.355 60.160 0.195 RESID 205 (I): CB 39.420 39.420 39.603 -0.183 RESID 205 (I): H 9.119 9.119 8.073 1.046 RESID 206 (R): N 126.517 126.517 125.966 0.551 RESID 206 (R): HA 4.619 4.619 4.539 0.080 RESID 206 (R): C 173.595 173.595 174.070 -0.475 RESID 206 (R): CA 54.119 54.119 54.184 -0.065 RESID 206 (R): CB 33.001 33.001 32.281 0.720 RESID 206 (R): H 8.165 8.165 7.910 0.255 RESID 207 (K): N 119.528 119.528 125.858 -6.330 RESID 207 (K): HA 4.922 4.922 4.460 0.462 RESID 207 (K): C 177.308 177.308 176.177 1.131 RESID 207 (K): CA 54.149 54.149 55.414 -1.265 RESID 207 (K): CB 35.274 35.274 32.561 2.713 RESID 207 (K): H 8.464 8.464 8.465 -0.001 RESID 208 (L): N 129.722 129.722 128.029 1.693 RESID 208 (L): HA 4.435 4.435 4.366 0.069 RESID 208 (L): C 178.250 178.250 177.816 0.434 RESID 208 (L): CA 54.456 54.456 55.125 -0.669 RESID 208 (L): CB 43.001 43.001 43.163 -0.163 RESID 208 (L): H 8.645 8.645 8.565 0.080 RESID 209 (D): N 124.604 124.604 124.206 0.398 RESID 209 (D): HA 4.272 4.272 4.509 -0.237 RESID 209 (D): C 176.929 176.929 176.414 0.515 RESID 209 (D): CA 56.874 56.874 56.387 0.487 RESID 209 (D): CB 40.172 40.172 40.667 -0.495 RESID 209 (D): H 8.824 8.824 8.983 -0.159 RESID 210 (N): N 116.327 116.327 114.941 1.386 RESID 210 (N): HA 4.643 4.643 4.652 -0.009 RESID 210 (N): C 174.877 174.877 175.246 -0.369 RESID 210 (N): CA 52.879 52.879 52.986 -0.107 RESID 210 (N): CB 37.939 37.939 38.442 -0.503 RESID 210 (N): H 8.341 8.341 7.978 0.363 RESID 211 (G): N 107.738 107.738 107.310 0.428 RESID 211 (G): C 172.971 172.971 173.438 -0.467 RESID 211 (G): CA 45.442 45.442 44.717 0.725 RESID 211 (G): H 7.485 7.485 8.008 -0.522 RESID 212 (G): N 109.568 109.568 105.828 3.740 RESID 212 (G): C 173.174 173.174 172.033 1.141 RESID 212 (G): CA 44.363 44.363 43.178 1.185 RESID 212 (G): H 8.177 8.177 7.252 0.925 RESID 213 (Y): N 117.910 117.910 116.224 1.686 RESID 213 (Y): HA 5.575 5.575 5.542 0.033 RESID 213 (Y): C 177.165 177.165 174.720 2.445 RESID 213 (Y): CA 57.685 57.685 56.778 0.907 RESID 213 (Y): CB 41.612 41.612 43.160 -1.548 RESID 213 (Y): H 9.351 9.351 9.029 0.322 RESID 214 (Y): N 116.298 116.298 115.667 0.631 RESID 214 (Y): HA 5.245 5.245 5.173 0.072 RESID 214 (Y): C 172.594 172.594 173.581 -0.987 RESID 214 (Y): CA 57.892 57.892 56.961 0.931 RESID 214 (Y): CB 41.156 41.156 40.111 1.045 RESID 214 (Y): H 9.170 9.170 8.416 0.754 RESID 215 (I): N 120.631 120.631 120.826 -0.195 RESID 215 (I): HA 4.463 4.463 4.152 0.311 RESID 215 (I): C 176.853 176.853 176.344 0.509 RESID 215 (I): CA 63.389 63.389 61.868 1.521 RESID 215 (I): CB 40.382 40.382 38.794 1.588 RESID 215 (I): H 9.794 9.794 8.689 1.105 RESID 216 (T): N 114.647 114.647 113.350 1.297 RESID 216 (T): HA 5.135 5.135 4.741 0.394 RESID 216 (T): CA 58.086 58.086 59.800 -1.714 RESID 216 (T): CB 69.977 69.977 71.239 -1.262 RESID 216 (T): H 8.851 8.851 7.611 1.240 RESID 217 (T): HA 3.337 3.337 4.309 -0.972 RESID 217 (T): C 175.574 175.574 175.331 0.243 RESID 217 (T): CA 64.861 64.861 64.128 0.733 RESID 217 (T): CB 68.837 68.837 68.726 0.111 RESID 218 (R): N 118.089 118.089 120.058 -1.969 RESID 218 (R): HA 4.099 4.099 4.315 -0.216 RESID 218 (R): C 175.508 175.508 175.676 -0.168 RESID 218 (R): CA 57.080 57.080 56.116 0.964 RESID 218 (R): CB 30.414 30.414 30.798 -0.384 RESID 218 (R): H 7.845 7.845 7.466 0.379 RESID 219 (A): N 124.301 124.301 122.646 1.655 RESID 219 (A): HA 4.329 4.329 4.299 0.030 RESID 219 (A): C 172.715 172.715 174.653 -1.938 RESID 219 (A): CA 51.826 51.826 51.841 -0.015 RESID 219 (A): CB 19.726 19.726 20.116 -0.391 RESID 219 (A): H 7.795 7.795 7.357 0.438 RESID 220 (Q): N 119.702 119.702 119.726 -0.024 RESID 220 (Q): HA 5.053 5.053 5.177 -0.124 RESID 220 (Q): C 175.431 175.431 173.616 1.815 RESID 220 (Q): CA 53.347 53.347 54.117 -0.770 RESID 220 (Q): CB 31.406 31.406 31.386 0.020 RESID 220 (Q): H 7.785 7.785 7.535 0.250 RESID 221 (F): N 118.122 118.122 121.197 -3.075 RESID 221 (F): HA 4.890 4.890 4.961 -0.071 RESID 221 (F): C 175.854 175.854 175.395 0.459 RESID 221 (F): CA 57.106 57.106 56.362 0.744 RESID 221 (F): CB 44.030 44.030 43.409 0.621 RESID 221 (F): H 9.237 9.237 9.042 0.195 RESID 222 (E): N 122.100 122.100 118.449 3.651 RESID 222 (E): HA 4.221 4.221 4.375 -0.154 RESID 222 (E): C 176.880 176.880 176.597 0.283 RESID 222 (E): CA 59.536 59.536 57.259 2.277 RESID 222 (E): CB 30.727 30.727 30.327 0.400 RESID 222 (E): H 9.104 9.104 8.792 0.312 RESID 223 (T): N 101.818 101.818 111.033 -9.215 RESID 223 (T): HA 4.924 4.924 4.711 0.213 RESID 223 (T): C 174.750 174.750 175.164 -0.414 RESID 223 (T): CA 58.343 58.343 59.420 -1.077 RESID 223 (T): CB 73.230 73.230 71.674 1.556 RESID 223 (T): H 7.345 7.345 7.589 -0.244 RESID 224 (L): N 121.049 121.049 123.475 -2.426 RESID 224 (L): HA 3.641 3.641 3.886 -0.245 RESID 224 (L): C 178.340 178.340 178.075 0.265 RESID 224 (L): CA 57.040 57.040 57.691 -0.651 RESID 224 (L): CB 41.998 41.998 41.081 0.917 RESID 224 (L): H 8.740 8.740 8.592 0.148 RESID 225 (Q): N 118.131 118.131 118.069 0.062 RESID 225 (Q): HA 3.967 3.967 3.066 0.901 RESID 225 (Q): C 178.196 178.196 177.880 0.316 RESID 225 (Q): CA 59.804 59.804 58.883 0.921 RESID 225 (Q): CB 27.997 27.997 28.323 -0.326 RESID 225 (Q): H 8.762 8.762 8.358 0.404 RESID 226 (Q): N 119.113 119.113 117.560 1.553 RESID 226 (Q): HA 3.963 3.963 3.882 0.081 RESID 226 (Q): C 177.938 177.938 178.227 -0.289 RESID 226 (Q): CA 58.794 58.794 58.059 0.735 RESID 226 (Q): CB 29.488 29.488 28.236 1.252 RESID 226 (Q): H 7.876 7.876 7.901 -0.025 RESID 227 (L): N 123.782 123.782 120.968 2.814 RESID 227 (L): HA 2.130 2.130 3.178 -1.048 RESID 227 (L): C 177.375 177.375 178.341 -0.966 RESID 227 (L): CA 59.200 59.200 57.587 1.613 RESID 227 (L): CB 41.624 41.624 41.959 -0.335 RESID 227 (L): H 7.029 7.029 7.182 -0.153 RESID 228 (V): N 119.694 119.694 118.759 0.935 RESID 228 (V): HA 2.766 2.766 3.408 -0.642 RESID 228 (V): C 178.577 178.577 178.760 -0.183 RESID 228 (V): CA 66.455 66.455 66.278 0.177 RESID 228 (V): CB 31.304 31.304 30.596 0.708 RESID 228 (V): H 7.972 7.972 7.389 0.583 RESID 229 (Q): N 119.975 119.975 116.853 3.122 RESID 229 (Q): HA 3.736 3.736 3.962 -0.226 RESID 229 (Q): C 178.367 178.367 177.896 0.471 RESID 229 (Q): CA 59.162 59.162 58.238 0.924 RESID 229 (Q): CB 28.056 28.056 27.752 0.304 RESID 229 (Q): H 8.106 8.106 8.012 0.094 RESID 230 (H): N 118.594 118.594 119.986 -1.392 RESID 230 (H): HA 4.007 4.007 4.229 -0.222 RESID 230 (H): C 177.663 177.663 177.450 0.213 RESID 230 (H): CA 60.239 60.239 59.558 0.681 RESID 230 (H): CB 30.642 30.642 30.002 0.640 RESID 230 (H): H 7.629 7.629 7.404 0.225 RESID 231 (Y): N 114.527 114.527 117.400 -2.873 RESID 231 (Y): HA 4.877 4.877 5.000 -0.123 RESID 231 (Y): C 175.464 175.464 177.999 -2.535 RESID 231 (Y): CA 60.105 60.105 59.777 0.328 RESID 231 (Y): CB 37.523 37.523 37.771 -0.248 RESID 231 (Y): H 7.451 7.451 8.000 -0.549 RESID 232 (S): N 114.292 114.292 115.371 -1.079 RESID 232 (S): HA 4.834 4.834 4.469 0.365 RESID 232 (S): C 175.106 175.106 175.607 -0.501 RESID 232 (S): CA 59.868 59.868 61.121 -1.253 RESID 232 (S): CB 63.342 63.342 62.769 0.573 RESID 232 (S): H 7.613 7.613 7.869 -0.256 RESID 233 (E): N 121.606 121.606 119.279 2.327 RESID 233 (E): HA 4.162 4.162 4.313 -0.151 RESID 233 (E): C 176.709 176.709 176.770 -0.061 RESID 233 (E): CA 57.553 57.553 57.023 0.530 RESID 233 (E): CB 30.558 30.558 30.734 -0.176 RESID 233 (E): H 7.257 7.257 7.629 -0.372 RESID 234 (R): N 115.876 115.876 115.232 0.644 RESID 234 (R): HA 4.222 4.222 4.569 -0.347 RESID 234 (R): C 172.677 172.677 173.638 -0.961 RESID 234 (R): CA 54.614 54.614 54.570 0.044 RESID 234 (R): CB 31.710 31.710 32.515 -0.805 RESID 234 (R): H 7.551 7.551 7.413 0.138 RESID 235 (A): N 121.840 121.840 121.104 0.736 RESID 235 (A): HA 3.863 3.863 4.650 -0.787 RESID 235 (A): C 177.987 177.987 176.597 1.390 RESID 235 (A): CA 54.768 54.768 51.547 3.221 RESID 235 (A): CB 18.026 18.026 19.948 -1.921 RESID 235 (A): H 8.388 8.388 8.369 0.019 RESID 236 (A): N 115.506 115.506 125.682 -10.176 RESID 236 (A): HA 3.977 3.977 4.490 -0.513 RESID 236 (A): C 176.713 176.713 177.202 -0.489 RESID 236 (A): CA 52.520 52.520 51.834 0.686 RESID 236 (A): CB 18.739 18.739 19.129 -0.390 RESID 236 (A): H 8.231 8.231 8.810 -0.579 RESID 237 (G): N 105.045 105.045 106.251 -1.206 RESID 237 (G): C 175.737 175.737 173.964 1.773 RESID 237 (G): CA 45.199 45.199 44.987 0.212 RESID 237 (G): H 8.229 8.229 7.893 0.336 RESID 238 (L): N 119.594 119.594 119.212 0.382 RESID 238 (L): HA 4.104 4.104 4.993 -0.889 RESID 238 (L): C 176.522 176.522 176.679 -0.157 RESID 238 (L): CA 54.433 54.433 53.223 1.210 RESID 238 (L): CB 42.327 42.327 44.350 -2.023 RESID 238 (L): H 8.053 8.053 7.580 0.473 RESID 239 (C): N 117.044 117.044 119.798 -2.754 RESID 239 (C): HA 4.239 4.239 4.423 -0.184 RESID 239 (C): C 173.217 173.217 174.831 -1.614 RESID 239 (C): CA 58.368 58.368 60.017 -1.649 RESID 239 (C): CB 28.708 28.708 28.492 0.216 RESID 239 (C): H 7.375 7.375 8.694 -1.319 RESID 240 (C): N 114.944 114.944 117.258 -2.314 RESID 240 (C): HA 4.441 4.441 4.684 -0.243 RESID 240 (C): C 170.418 170.418 173.697 -3.279 RESID 240 (C): CA 56.236 56.236 57.623 -1.387 RESID 240 (C): CB 29.369 29.369 30.632 -1.263 RESID 240 (C): H 7.346 7.346 7.724 -0.378 RESID 241 (R): N 117.257 117.257 121.909 -4.652 RESID 241 (R): HA 4.058 4.058 4.365 -0.307 RESID 241 (R): C 174.896 174.896 174.775 0.121 RESID 241 (R): CA 56.031 56.031 55.472 0.559 RESID 241 (R): CB 31.439 31.439 30.921 0.518 RESID 241 (R): H 7.880 7.880 8.330 -0.450 RESID 242 (L): N 120.246 120.246 121.456 -1.210 RESID 242 (L): HA 3.902 3.902 4.675 -0.773 RESID 242 (L): C 176.637 176.637 176.101 0.536 RESID 242 (L): CA 54.528 54.528 53.854 0.674 RESID 242 (L): CB 38.338 38.338 39.756 -1.418 RESID 242 (L): H 7.667 7.667 8.778 -1.111 RESID 243 (V): N 123.817 123.817 124.167 -0.350 RESID 243 (V): HA 3.936 3.936 4.425 -0.489 RESID 243 (V): CA 64.709 64.709 61.552 3.157 RESID 243 (V): CB 34.113 34.113 32.606 1.507 RESID 243 (V): H 8.345 8.345 7.508 0.837 RESID 244 (V): HA 4.922 4.922 4.733 0.189 RESID 244 (V): CA 58.000 58.000 58.862 -0.862 RESID 244 (V): CB 34.925 34.925 33.097 1.828 RESID 245 (P): HA 3.859 3.859 4.733 -0.874 RESID 245 (P): C 176.361 176.361 176.174 0.187 RESID 245 (P): CA 61.513 61.513 62.098 -0.585 RESID 245 (P): CB 32.193 32.193 32.213 -0.020 RESID 246 (C): N 123.122 123.122 119.564 3.558 RESID 246 (C): HA 3.788 3.788 4.405 -0.617 RESID 246 (C): C 172.963 172.963 175.254 -2.291 RESID 246 (C): CA 60.225 60.225 58.834 1.391 RESID 246 (C): CB 27.792 27.792 27.127 0.665 RESID 246 (C): H 8.277 8.277 8.248 0.029 RESID 247 (H): N 125.838 125.838 121.593 4.245 RESID 247 (H): HA 4.623 4.623 4.528 0.095 RESID 247 (H): C 174.280 174.280 174.765 -0.485 RESID 247 (H): CA 56.225 56.225 55.755 0.470 RESID 247 (H): CB 29.394 29.394 30.269 -0.875 RESID 247 (H): H 8.367 8.367 8.358 0.009 N HA C CA CB H RESID 151 (F): 4.920 0.011 -0.671 -0.574 1.116 0.417 RESID 152 (G): -2.998 ----- 1.027 2.777 ----- -1.813 RESID 153 (K): 6.194 -0.298 -1.443 1.204 0.545 0.456 RESID 154 (L): 8.629 -0.304 0.750 0.635 0.061 -0.321 RESID 155 (G): 7.901 ----- -1.942 -1.525 ----- -0.220 RESID 156 (R): 1.084 -0.954 -0.399 2.869 1.199 0.657 RESID 157 (K): -0.945 -0.381 1.752 0.382 -0.424 0.478 RESID 158 (D): 1.421 0.120 0.621 -0.585 1.318 -0.689 RESID 159 (A): -0.600 -0.277 -0.317 0.553 -0.152 0.401 RESID 160 (E): -2.155 -0.157 -1.769 1.427 -1.167 0.093 RESID 161 (R): -0.385 -0.095 1.353 0.621 -0.107 -0.549 RESID 162 (Q): -0.756 -0.358 1.986 1.387 -0.306 0.032 RESID 163 (L): 0.108 -0.140 2.706 1.664 1.077 0.732 RESID 164 (L): 4.003 -0.086 -1.202 1.610 -2.144 0.738 RESID 165 (S): 0.159 0.048 -2.095 -1.002 0.054 -0.224 RESID 166 (F): 5.359 -0.509 0.520 3.045 0.215 1.637 RESID 167 (G): 5.782 ----- -0.094 -0.296 ----- 0.015 RESID 168 (N): 2.292 0.218 ----- -1.503 0.487 -1.021 RESID 169 (P): ----- -0.177 1.133 -1.042 0.103 ----- RESID 170 (R): 3.717 -0.147 -0.499 2.037 0.501 0.171 RESID 171 (G): 4.021 ----- 0.960 1.066 ----- 0.825 RESID 172 (T): 0.713 0.775 1.011 0.359 -1.471 0.199 RESID 173 (F): 0.258 0.158 -1.128 0.089 1.619 0.418 RESID 174 (L): 0.186 -0.166 -0.009 -0.199 -0.124 -0.025 RESID 175 (I): -0.428 0.785 -2.883 0.532 1.951 0.507 RESID 176 (R): -3.332 0.355 0.560 -1.470 1.667 0.507 RESID 177 (E): -1.037 -0.374 0.794 2.759 -1.124 0.191 RESID 178 (S): -4.161 0.202 1.514 -1.592 0.084 -0.670 RESID 179 (E): 6.196 -0.169 1.275 -0.258 1.810 2.070 RESID 180 (T): -5.020 -0.111 1.848 0.410 1.442 0.430 RESID 181 (T): 2.081 -0.082 0.238 -0.124 -0.751 0.306 RESID 182 (K): 1.134 -0.389 0.253 1.369 -0.655 0.297 RESID 183 (G): 3.239 ----- -1.088 0.399 ----- -0.081 RESID 184 (A): -2.488 0.144 0.772 -1.140 -0.633 0.182 RESID 185 (Y): 4.433 -0.023 0.812 0.884 1.918 1.164 RESID 186 (S): 2.294 0.267 -0.141 -0.244 -1.154 0.511 RESID 187 (L): 2.832 0.561 -0.834 -0.678 0.386 0.727 RESID 188 (S): 2.448 0.446 -1.490 -0.250 2.005 0.517 RESID 189 (I): 3.965 -0.296 0.144 1.451 2.040 1.409 RESID 190 (R): 3.989 0.250 -1.540 0.212 1.953 1.160 RESID 191 (D): 5.166 1.085 0.350 -0.619 2.392 1.429 RESID 192 (W): 0.693 0.934 0.155 3.194 1.927 1.052 RESID 193 (D): 2.672 -0.890 -2.448 -2.150 2.661 -2.057 RESID 194 (D): -0.876 0.213 0.578 0.077 0.389 -0.710 RESID 195 (M): 1.642 0.140 0.652 -0.781 0.499 -0.171 RESID 196 (K): 2.689 -0.242 1.245 0.149 0.804 1.529 RESID 197 (G): -2.099 ----- 1.977 0.232 ----- -0.259 RESID 198 (D): 9.690 0.461 0.737 1.712 -0.957 0.463 RESID 199 (H): 6.304 -0.122 -1.731 0.847 -2.265 0.663 RESID 200 (V): 0.315 0.208 1.334 0.391 0.273 0.324 RESID 201 (K): -2.255 -0.202 -0.822 1.319 2.541 0.657 RESID 202 (H): -6.023 0.540 -0.902 -0.436 3.771 -0.152 RESID 203 (Y): -4.535 0.427 -0.191 1.736 3.595 0.925 RESID 204 (K): -0.551 0.312 -0.484 0.499 0.969 0.972 RESID 205 (I): 1.062 0.388 0.630 0.195 -0.183 1.046 RESID 206 (R): 0.551 0.080 -0.475 -0.065 0.720 0.255 RESID 207 (K): -6.330 0.462 1.131 -1.265 2.713 -0.001 RESID 208 (L): 1.693 0.069 0.434 -0.669 -0.163 0.080 RESID 209 (D): 0.398 -0.237 0.515 0.487 -0.495 -0.159 RESID 210 (N): 1.386 -0.009 -0.369 -0.107 -0.503 0.363 RESID 211 (G): 0.428 ----- -0.467 0.725 ----- -0.522 RESID 212 (G): 3.740 ----- 1.141 1.185 ----- 0.925 RESID 213 (Y): 1.686 0.033 2.445 0.907 -1.548 0.322 RESID 214 (Y): 0.631 0.072 -0.987 0.931 1.045 0.754 RESID 215 (I): -0.195 0.311 0.509 1.521 1.588 1.105 RESID 216 (T): 1.297 0.394 ----- -1.714 -1.262 1.240 RESID 217 (T): ----- -0.972 0.243 0.733 0.111 ----- RESID 218 (R): -1.969 -0.216 -0.168 0.964 -0.384 0.379 RESID 219 (A): 1.655 0.030 -1.938 -0.015 -0.391 0.438 RESID 220 (Q): -0.024 -0.124 1.815 -0.770 0.020 0.250 RESID 221 (F): -3.075 -0.071 0.459 0.744 0.621 0.195 RESID 222 (E): 3.651 -0.154 0.283 2.277 0.400 0.312 RESID 223 (T): -9.215 0.213 -0.414 -1.077 1.556 -0.244 RESID 224 (L): -2.426 -0.245 0.265 -0.651 0.917 0.148 RESID 225 (Q): 0.062 0.901 0.316 0.921 -0.326 0.404 RESID 226 (Q): 1.553 0.081 -0.289 0.735 1.252 -0.025 RESID 227 (L): 2.814 -1.048 -0.966 1.613 -0.335 -0.153 RESID 228 (V): 0.935 -0.642 -0.183 0.177 0.708 0.583 RESID 229 (Q): 3.122 -0.226 0.471 0.924 0.304 0.094 RESID 230 (H): -1.392 -0.222 0.213 0.681 0.640 0.225 RESID 231 (Y): -2.873 -0.123 -2.535 0.328 -0.248 -0.549 RESID 232 (S): -1.079 0.365 -0.501 -1.253 0.573 -0.256 RESID 233 (E): 2.327 -0.151 -0.061 0.530 -0.176 -0.372 RESID 234 (R): 0.644 -0.347 -0.961 0.044 -0.805 0.138 RESID 235 (A): 0.736 -0.787 1.390 3.221 -1.921 0.019 RESID 236 (A): -10.176 -0.513 -0.489 0.686 -0.390 -0.579 RESID 237 (G): -1.206 ----- 1.773 0.212 ----- 0.336 RESID 238 (L): 0.382 -0.889 -0.157 1.210 -2.023 0.473 RESID 239 (C): -2.754 -0.184 -1.614 -1.649 0.216 -1.319 RESID 240 (C): -2.314 -0.243 -3.279 -1.387 -1.263 -0.378 RESID 241 (R): -4.652 -0.307 0.121 0.559 0.518 -0.450 RESID 242 (L): -1.210 -0.773 0.536 0.674 -1.418 -1.111 RESID 243 (V): -0.350 -0.489 ----- 3.157 1.507 0.837 RESID 244 (V): ----- 0.189 ----- -0.862 1.828 ----- RESID 245 (P): ----- -0.874 0.187 -0.585 -0.020 ----- RESID 246 (C): 3.558 -0.617 -2.291 1.391 0.665 0.029 RESID 247 (H): 4.245 0.095 -0.485 0.470 -0.875 0.009 DATA CS_STAT_INFO N RMS: 3.539 ppm Count: 94 Average Difference: -0.737 +/- 3.480 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 107 Average Difference: 0.031 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 94 Average Difference: 0.007 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 98 Average Difference: -0.412 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 89 Average Difference: -0.371 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 94 Average Difference: -0.214 +/- 0.695 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.365 4.595 RESID 150 (Y): HA 5.227 5.227 3.795 1.432 RESID 150 (Y): C 175.438 175.438 175.000 0.438 RESID 150 (Y): CA 58.736 58.736 57.354 1.382 RESID 150 (Y): CB 38.144 38.144 38.186 -0.042 RESID 150 (Y): H 7.694 7.694 8.246 -0.552 RESID 151 (F): N 128.698 128.698 123.332 5.366 RESID 151 (F): HA 4.408 4.408 4.192 0.216 RESID 151 (F): C 175.543 175.543 176.174 -0.631 RESID 151 (F): CA 57.419 57.419 58.403 -0.984 RESID 151 (F): CB 40.339 40.339 39.196 1.143 RESID 151 (F): H 9.252 9.252 7.968 1.284 RESID 152 (G): N 104.455 104.455 106.215 -1.760 RESID 152 (G): C 173.958 173.958 172.630 1.328 RESID 152 (G): CA 47.545 47.545 44.877 2.668 RESID 152 (G): H 5.553 5.553 7.445 -1.892 RESID 153 (K): N 127.586 127.586 121.687 5.899 RESID 153 (K): HA 4.209 4.209 4.465 -0.256 RESID 153 (K): C 174.488 174.488 175.592 -1.104 RESID 153 (K): CA 56.995 56.995 56.488 0.507 RESID 153 (K): CB 31.149 31.149 31.780 -0.631 RESID 153 (K): H 8.704 8.704 8.324 0.380 RESID 154 (L): N 128.976 128.976 121.333 7.643 RESID 154 (L): HA 4.400 4.400 4.858 -0.458 RESID 154 (L): C 175.738 175.738 175.349 0.389 RESID 154 (L): CA 54.836 54.836 54.065 0.771 RESID 154 (L): CB 44.584 44.584 44.603 -0.019 RESID 154 (L): H 7.599 7.599 7.979 -0.380 RESID 155 (G): N 114.557 114.557 106.984 7.573 RESID 155 (G): C 173.229 173.229 175.159 -1.930 RESID 155 (G): CA 44.951 44.951 46.112 -1.161 RESID 155 (G): H 9.117 9.117 8.552 0.565 RESID 156 (R): N 121.869 121.869 120.576 1.293 RESID 156 (R): HA 3.441 3.441 4.157 -0.716 RESID 156 (R): C 177.951 177.951 177.821 0.130 RESID 156 (R): CA 60.646 60.646 58.458 2.188 RESID 156 (R): CB 31.081 31.081 30.371 0.710 RESID 156 (R): H 8.583 8.583 8.277 0.306 RESID 157 (K): N 118.128 118.128 119.052 -0.924 RESID 157 (K): HA 3.952 3.952 4.223 -0.271 RESID 157 (K): C 179.835 179.835 178.288 1.547 RESID 157 (K): CA 59.567 59.567 59.138 0.429 RESID 157 (K): CB 31.338 31.338 31.709 -0.371 RESID 157 (K): H 8.716 8.716 8.218 0.498 RESID 158 (D): N 120.485 120.485 119.785 0.700 RESID 158 (D): HA 4.416 4.416 4.423 -0.007 RESID 158 (D): C 178.566 178.566 178.327 0.239 RESID 158 (D): CA 57.221 57.221 57.510 -0.289 RESID 158 (D): CB 40.631 40.631 40.881 -0.250 RESID 158 (D): H 8.121 8.121 8.462 -0.341 RESID 159 (A): N 122.311 122.311 121.661 0.650 RESID 159 (A): HA 3.771 3.771 4.201 -0.430 RESID 159 (A): C 179.212 179.212 179.732 -0.520 RESID 159 (A): CA 55.347 55.347 55.130 0.217 RESID 159 (A): CB 18.347 18.347 18.381 -0.035 RESID 159 (A): H 8.555 8.555 8.123 0.432 RESID 160 (E): N 115.994 115.994 118.339 -2.345 RESID 160 (E): HA 3.768 3.768 3.996 -0.228 RESID 160 (E): C 177.305 177.305 179.195 -1.890 RESID 160 (E): CA 60.672 60.672 59.114 1.558 RESID 160 (E): CB 28.416 28.416 29.495 -1.079 RESID 160 (E): H 8.300 8.300 8.312 -0.012 RESID 161 (R): N 117.450 117.450 118.423 -0.973 RESID 161 (R): HA 3.876 3.876 4.018 -0.142 RESID 161 (R): C 179.290 179.290 177.902 1.388 RESID 161 (R): CA 59.310 59.310 58.785 0.525 RESID 161 (R): CB 29.982 29.982 30.052 -0.070 RESID 161 (R): H 7.784 7.784 8.337 -0.553 RESID 162 (Q): N 117.113 117.113 118.386 -1.273 RESID 162 (Q): HA 3.867 3.867 3.987 -0.120 RESID 162 (Q): C 179.546 179.546 177.826 1.720 RESID 162 (Q): CA 59.001 59.001 58.011 0.990 RESID 162 (Q): CB 28.535 28.535 28.820 -0.285 RESID 162 (Q): H 7.816 7.816 7.573 0.243 RESID 163 (L): N 119.516 119.516 119.496 0.020 RESID 163 (L): HA 3.820 3.820 4.379 -0.559 RESID 163 (L): C 179.443 179.443 178.399 1.044 RESID 163 (L): CA 57.973 57.973 57.150 0.823 RESID 163 (L): CB 43.303 43.303 42.119 1.184 RESID 163 (L): H 8.251 8.251 7.965 0.286 RESID 164 (L): N 117.732 117.732 113.707 4.025 RESID 164 (L): HA 4.204 4.204 4.389 -0.185 RESID 164 (L): C 175.694 175.694 177.522 -1.828 RESID 164 (L): CA 55.596 55.596 54.593 1.004 RESID 164 (L): CB 39.922 39.922 41.898 -1.976 RESID 164 (L): H 8.065 8.065 7.321 0.744 RESID 165 (S): N 116.327 116.327 115.897 0.430 RESID 165 (S): HA 4.306 4.306 4.178 0.128 RESID 165 (S): C 173.599 173.599 175.500 -1.901 RESID 165 (S): CA 59.789 59.789 60.767 -0.978 RESID 165 (S): CB 64.024 64.024 63.188 0.836 RESID 165 (S): H 7.044 7.044 7.525 -0.481 RESID 166 (F): N 123.590 123.590 118.872 4.718 RESID 166 (F): HA 4.322 4.322 4.658 -0.336 RESID 166 (F): C 176.883 176.883 176.834 0.049 RESID 166 (F): CA 59.921 59.921 57.978 1.943 RESID 166 (F): CB 39.126 39.126 39.180 -0.054 RESID 166 (F): H 8.551 8.551 6.680 1.871 RESID 167 (G): N 113.780 113.780 106.944 6.836 RESID 167 (G): C 174.067 174.067 173.766 0.301 RESID 167 (G): CA 44.712 44.712 44.994 -0.282 RESID 167 (G): H 8.274 8.274 8.387 -0.113 RESID 168 (N): N 119.981 119.981 119.060 0.921 RESID 168 (N): HA 5.072 5.072 4.866 0.206 RESID 168 (N): CA 50.267 50.267 51.192 -0.925 RESID 168 (N): CB 38.625 38.625 37.962 0.663 RESID 168 (N): H 6.968 6.968 8.124 -1.156 RESID 169 (P): HA 4.495 4.495 4.416 0.079 RESID 169 (P): C 177.812 177.812 176.638 1.174 RESID 169 (P): CA 61.606 61.606 62.370 -0.763 RESID 169 (P): CB 33.212 33.212 32.562 0.650 RESID 170 (R): N 123.256 123.256 118.566 4.690 RESID 170 (R): HA 3.827 3.827 4.145 -0.318 RESID 170 (R): C 176.996 176.996 177.169 -0.173 RESID 170 (R): CA 58.878 58.878 56.629 2.249 RESID 170 (R): CB 29.917 29.917 28.872 1.045 RESID 170 (R): H 8.706 8.706 8.255 0.451 RESID 171 (G): N 114.429 114.429 110.969 3.460 RESID 171 (G): C 176.003 176.003 174.457 1.546 RESID 171 (G): CA 45.797 45.797 44.925 0.873 RESID 171 (G): H 9.521 9.521 8.523 0.998 RESID 172 (T): N 120.873 120.873 120.637 0.236 RESID 172 (T): HA 5.278 5.278 4.736 0.542 RESID 172 (T): C 174.172 174.172 173.383 0.789 RESID 172 (T): CA 64.712 64.712 63.773 0.939 RESID 172 (T): CB 67.854 67.854 69.458 -1.604 RESID 172 (T): H 7.842 7.842 7.764 0.078 RESID 173 (F): N 122.731 122.731 121.879 0.852 RESID 173 (F): HA 6.031 6.031 5.766 0.265 RESID 173 (F): C 172.323 172.323 173.021 -0.698 RESID 173 (F): CA 55.355 55.355 55.229 0.126 RESID 173 (F): CB 44.674 44.674 42.666 2.009 RESID 173 (F): H 8.322 8.322 8.083 0.239 RESID 174 (L): N 114.345 114.345 113.725 0.620 RESID 174 (L): HA 4.789 4.789 4.557 0.232 RESID 174 (L): C 174.904 174.904 174.621 0.283 RESID 174 (L): CA 54.643 54.643 54.800 -0.157 RESID 174 (L): CB 45.523 45.523 45.490 0.033 RESID 174 (L): H 8.963 8.963 9.011 -0.048 RESID 175 (I): N 119.920 119.920 120.288 -0.368 RESID 175 (I): HA 5.622 5.622 4.941 0.681 RESID 175 (I): C 172.685 172.685 175.476 -2.791 RESID 175 (I): CA 60.470 60.470 59.576 0.894 RESID 175 (I): CB 40.167 40.167 38.628 1.539 RESID 175 (I): H 9.366 9.366 8.725 0.641 RESID 176 (R): N 124.071 124.071 126.911 -2.840 RESID 176 (R): HA 5.195 5.195 4.918 0.277 RESID 176 (R): C 175.314 175.314 174.457 0.857 RESID 176 (R): CA 52.515 52.515 53.570 -1.055 RESID 176 (R): CB 34.349 34.349 32.647 1.702 RESID 176 (R): H 9.102 9.102 8.844 0.258 RESID 177 (E): N 121.893 121.893 121.761 0.132 RESID 177 (E): HA 4.198 4.198 4.464 -0.266 RESID 177 (E): C 176.503 176.503 176.233 0.270 RESID 177 (E): CA 58.251 58.251 56.066 2.185 RESID 177 (E): CB 30.408 30.408 31.032 -0.624 RESID 177 (E): H 8.838 8.838 8.706 0.132 RESID 178 (S): N 115.898 115.898 118.459 -2.561 RESID 178 (S): HA 4.688 4.688 4.562 0.126 RESID 178 (S): C 176.500 176.500 175.463 1.037 RESID 178 (S): CA 57.187 57.187 58.439 -1.252 RESID 178 (S): CB 63.865 63.865 63.336 0.530 RESID 178 (S): H 7.847 7.847 8.541 -0.694 RESID 179 (E): N 131.171 131.171 126.985 4.186 RESID 179 (E): HA 4.197 4.197 4.253 -0.056 RESID 179 (E): C 178.436 178.436 177.012 1.424 RESID 179 (E): CA 58.352 58.352 59.237 -0.885 RESID 179 (E): CB 31.059 31.059 29.591 1.468 RESID 179 (E): H 10.901 10.901 8.861 2.040 RESID 180 (T): N 109.814 109.814 111.290 -1.476 RESID 180 (T): HA 4.239 4.239 4.445 -0.206 RESID 180 (T): C 175.768 175.768 173.778 1.990 RESID 180 (T): CA 63.440 63.440 61.847 1.593 RESID 180 (T): CB 70.734 70.734 68.701 2.034 RESID 180 (T): H 8.271 8.271 7.960 0.311 RESID 181 (T): N 119.865 119.865 120.042 -0.177 RESID 181 (T): HA 4.389 4.389 4.517 -0.128 RESID 181 (T): C 173.086 173.086 172.653 0.433 RESID 181 (T): CA 61.269 61.269 61.601 -0.332 RESID 181 (T): CB 70.122 70.122 70.860 -0.738 RESID 181 (T): H 7.822 7.822 7.312 0.510 RESID 182 (K): N 128.057 128.057 127.533 0.524 RESID 182 (K): HA 4.115 4.115 4.436 -0.321 RESID 182 (K): C 178.198 178.198 177.678 0.520 RESID 182 (K): CA 57.662 57.662 56.411 1.251 RESID 182 (K): CB 31.598 31.598 32.018 -0.420 RESID 182 (K): H 8.541 8.541 8.434 0.107 RESID 183 (G): N 114.078 114.078 110.938 3.140 RESID 183 (G): C 173.097 173.097 173.716 -0.619 RESID 183 (G): CA 45.460 45.460 45.241 0.219 RESID 183 (G): H 8.795 8.795 8.791 0.004 RESID 184 (A): N 121.093 121.093 121.015 0.078 RESID 184 (A): HA 4.915 4.915 5.035 -0.120 RESID 184 (A): C 176.073 176.073 174.718 1.355 RESID 184 (A): CA 49.746 49.746 50.190 -0.444 RESID 184 (A): CB 20.172 20.172 21.380 -1.208 RESID 184 (A): H 7.564 7.564 7.340 0.224 RESID 185 (Y): N 117.702 117.702 116.044 1.658 RESID 185 (Y): HA 5.180 5.180 4.861 0.319 RESID 185 (Y): C 174.304 174.304 172.908 1.396 RESID 185 (Y): CA 57.031 57.031 56.476 0.555 RESID 185 (Y): CB 42.523 42.523 40.576 1.947 RESID 185 (Y): H 8.936 8.936 7.954 0.982 RESID 186 (S): N 116.540 116.540 114.396 2.144 RESID 186 (S): HA 5.628 5.628 5.362 0.266 RESID 186 (S): C 172.810 172.810 172.938 -0.128 RESID 186 (S): CA 56.897 56.897 57.225 -0.328 RESID 186 (S): CB 65.317 65.317 66.206 -0.889 RESID 186 (S): H 9.777 9.777 9.044 0.733 RESID 187 (L): N 129.614 129.614 127.098 2.516 RESID 187 (L): HA 5.265 5.265 4.991 0.274 RESID 187 (L): C 174.969 174.969 175.311 -0.342 RESID 187 (L): CA 53.688 53.688 54.186 -0.498 RESID 187 (L): CB 43.853 43.853 44.459 -0.606 RESID 187 (L): H 9.657 9.657 8.677 0.980 RESID 188 (S): N 126.012 126.012 122.051 3.961 RESID 188 (S): HA 5.325 5.325 5.737 -0.412 RESID 188 (S): C 172.258 172.258 173.584 -1.326 RESID 188 (S): CA 58.618 58.618 56.498 2.120 RESID 188 (S): CB 65.130 65.130 64.726 0.404 RESID 188 (S): H 9.166 9.166 8.912 0.254 RESID 189 (I): N 123.475 123.475 121.341 2.134 RESID 189 (I): HA 4.813 4.813 5.104 -0.291 RESID 189 (I): C 174.311 174.311 174.043 0.268 RESID 189 (I): CA 59.760 59.760 58.642 1.118 RESID 189 (I): CB 44.034 44.034 42.484 1.550 RESID 189 (I): H 9.047 9.047 8.934 0.113 RESID 190 (R): N 127.235 127.235 124.652 2.583 RESID 190 (R): HA 4.376 4.376 4.606 -0.230 RESID 190 (R): C 172.691 172.691 174.085 -1.394 RESID 190 (R): CA 56.507 56.507 54.845 1.662 RESID 190 (R): CB 31.700 31.700 29.546 2.154 RESID 190 (R): H 9.005 9.005 8.507 0.498 RESID 191 (D): N 130.124 130.124 125.199 4.925 RESID 191 (D): HA 5.354 5.354 4.625 0.729 RESID 191 (D): C 174.454 174.454 174.695 -0.241 RESID 191 (D): CA 51.797 51.797 52.563 -0.766 RESID 191 (D): CB 45.171 45.171 43.744 1.427 RESID 191 (D): H 9.150 9.150 7.845 1.305 RESID 192 (W): N 120.960 120.960 122.031 -1.071 RESID 192 (W): HA 4.891 4.891 5.066 -0.175 RESID 192 (W): C 174.992 174.992 175.592 -0.600 RESID 192 (W): CA 57.815 57.815 55.410 2.405 RESID 192 (W): CB 33.061 33.061 31.059 2.002 RESID 192 (W): H 8.367 8.367 7.827 0.540 RESID 193 (D): N 122.767 122.767 120.939 1.828 RESID 193 (D): HA 3.870 3.870 4.701 -0.831 RESID 193 (D): C 173.852 173.852 176.533 -2.681 RESID 193 (D): CA 53.519 53.519 55.407 -1.888 RESID 193 (D): CB 43.310 43.310 40.528 2.782 RESID 193 (D): H 6.718 6.718 8.844 -2.126 RESID 194 (D): N 115.219 115.219 117.039 -1.820 RESID 194 (D): HA 3.850 3.850 3.529 0.321 RESID 194 (D): C 176.269 176.269 175.214 1.055 RESID 194 (D): CA 55.552 55.552 55.619 -0.067 RESID 194 (D): CB 40.575 40.575 39.878 0.697 RESID 194 (D): H 7.862 7.862 8.644 -0.782 RESID 195 (M): N 118.867 118.867 117.437 1.430 RESID 195 (M): HA 4.367 4.367 4.282 0.085 RESID 195 (M): C 177.608 177.608 177.072 0.536 RESID 195 (M): CA 56.737 56.737 56.773 -0.035 RESID 195 (M): CB 33.619 33.619 33.536 0.083 RESID 195 (M): H 8.164 8.164 7.865 0.299 RESID 196 (K): N 118.981 118.981 119.819 -0.838 RESID 196 (K): HA 4.076 4.076 4.410 -0.334 RESID 196 (K): C 177.446 177.446 177.007 0.439 RESID 196 (K): CA 56.146 56.146 57.056 -0.909 RESID 196 (K): CB 33.482 33.482 32.477 1.006 RESID 196 (K): H 9.193 9.193 7.919 1.274 RESID 197 (G): N 108.873 108.873 110.396 -1.523 RESID 197 (G): C 175.457 175.457 172.804 2.653 RESID 197 (G): CA 45.187 45.187 45.199 -0.012 RESID 197 (G): H 7.456 7.456 8.168 -0.712 RESID 198 (D): N 127.134 127.134 115.211 11.923 RESID 198 (D): HA 5.128 5.128 4.921 0.207 RESID 198 (D): C 175.202 175.202 173.479 1.723 RESID 198 (D): CA 55.502 55.502 53.974 1.528 RESID 198 (D): CB 41.519 41.519 42.962 -1.443 RESID 198 (D): H 8.860 8.860 7.997 0.863 RESID 199 (H): N 119.757 119.757 118.534 1.223 RESID 199 (H): HA 4.730 4.730 4.832 -0.102 RESID 199 (H): C 171.030 171.030 172.716 -1.686 RESID 199 (H): CA 55.924 55.924 56.608 -0.683 RESID 199 (H): CB 29.531 29.531 32.518 -2.987 RESID 199 (H): H 8.507 8.507 8.500 0.007 RESID 200 (V): N 119.858 119.858 120.508 -0.650 RESID 200 (V): HA 4.785 4.785 4.534 0.251 RESID 200 (V): C 175.163 175.163 174.044 1.119 RESID 200 (V): CA 60.291 60.291 60.757 -0.466 RESID 200 (V): CB 34.530 34.530 34.828 -0.298 RESID 200 (V): H 8.705 8.705 7.445 1.260 RESID 201 (K): N 125.858 125.858 124.452 1.406 RESID 201 (K): HA 4.414 4.414 4.430 -0.016 RESID 201 (K): C 173.985 173.985 174.609 -0.624 RESID 201 (K): CA 55.461 55.461 53.454 2.007 RESID 201 (K): CB 38.261 38.261 35.605 2.656 RESID 201 (K): H 8.653 8.653 8.620 0.033 RESID 202 (H): N 118.633 118.633 119.163 -0.530 RESID 202 (H): HA 5.677 5.677 5.350 0.327 RESID 202 (H): C 174.457 174.457 174.936 -0.479 RESID 202 (H): CA 54.413 54.413 54.815 -0.402 RESID 202 (H): CB 34.245 34.245 31.905 2.340 RESID 202 (H): H 8.506 8.506 8.163 0.343 RESID 203 (Y): N 122.086 122.086 126.177 -4.091 RESID 203 (Y): HA 4.954 4.954 4.536 0.418 RESID 203 (Y): C 175.117 175.117 175.046 0.071 RESID 203 (Y): CA 56.986 56.986 56.912 0.074 RESID 203 (Y): CB 41.477 41.477 39.035 2.442 RESID 203 (Y): H 9.882 9.882 9.298 0.584 RESID 204 (K): N 125.076 125.076 125.815 -0.739 RESID 204 (K): HA 4.538 4.538 4.240 0.298 RESID 204 (K): C 175.565 175.565 175.756 -0.191 RESID 204 (K): CA 56.260 56.260 56.044 0.215 RESID 204 (K): CB 32.482 32.482 31.918 0.564 RESID 204 (K): H 9.643 9.643 8.619 1.024 RESID 205 (I): N 127.477 127.477 127.691 -0.214 RESID 205 (I): HA 4.400 4.400 3.960 0.440 RESID 205 (I): C 175.288 175.288 175.212 0.076 RESID 205 (I): CA 60.355 60.355 60.159 0.196 RESID 205 (I): CB 39.420 39.420 40.002 -0.582 RESID 205 (I): H 9.119 9.119 8.271 0.848 RESID 206 (R): N 126.517 126.517 122.843 3.674 RESID 206 (R): HA 4.619 4.619 4.692 -0.073 RESID 206 (R): C 173.595 173.595 174.248 -0.653 RESID 206 (R): CA 54.119 54.119 53.199 0.920 RESID 206 (R): CB 33.001 33.001 32.757 0.244 RESID 206 (R): H 8.165 8.165 7.851 0.314 RESID 207 (K): N 119.528 119.528 121.137 -1.609 RESID 207 (K): HA 4.922 4.922 4.656 0.266 RESID 207 (K): C 177.308 177.308 176.707 0.601 RESID 207 (K): CA 54.149 54.149 55.040 -0.891 RESID 207 (K): CB 35.274 35.274 33.224 2.050 RESID 207 (K): H 8.464 8.464 8.408 0.056 RESID 208 (L): N 129.722 129.722 127.999 1.723 RESID 208 (L): HA 4.435 4.435 4.369 0.066 RESID 208 (L): C 178.250 178.250 178.214 0.036 RESID 208 (L): CA 54.456 54.456 55.378 -0.922 RESID 208 (L): CB 43.001 43.001 42.891 0.110 RESID 208 (L): H 8.645 8.645 8.716 -0.071 RESID 209 (D): N 124.604 124.604 123.045 1.559 RESID 209 (D): HA 4.272 4.272 4.429 -0.157 RESID 209 (D): C 176.929 176.929 176.581 0.348 RESID 209 (D): CA 56.874 56.874 56.684 0.190 RESID 209 (D): CB 40.172 40.172 40.730 -0.557 RESID 209 (D): H 8.824 8.824 8.843 -0.019 RESID 210 (N): N 116.327 116.327 114.508 1.819 RESID 210 (N): HA 4.643 4.643 4.637 0.006 RESID 210 (N): C 174.877 174.877 175.301 -0.424 RESID 210 (N): CA 52.879 52.879 52.907 -0.028 RESID 210 (N): CB 37.939 37.939 38.385 -0.446 RESID 210 (N): H 8.341 8.341 8.077 0.264 RESID 211 (G): N 107.738 107.738 106.461 1.277 RESID 211 (G): C 172.971 172.971 174.536 -1.565 RESID 211 (G): CA 45.442 45.442 44.582 0.860 RESID 211 (G): H 7.485 7.485 8.264 -0.779 RESID 212 (G): N 109.568 109.568 107.501 2.067 RESID 212 (G): C 173.174 173.174 172.317 0.857 RESID 212 (G): CA 44.363 44.363 43.700 0.663 RESID 212 (G): H 8.177 8.177 7.729 0.448 RESID 213 (Y): N 117.910 117.910 115.274 2.636 RESID 213 (Y): HA 5.575 5.575 5.251 0.324 RESID 213 (Y): C 177.165 177.165 174.707 2.458 RESID 213 (Y): CA 57.685 57.685 57.035 0.650 RESID 213 (Y): CB 41.612 41.612 43.351 -1.739 RESID 213 (Y): H 9.351 9.351 8.847 0.504 RESID 214 (Y): N 116.298 116.298 114.925 1.373 RESID 214 (Y): HA 5.245 5.245 5.194 0.051 RESID 214 (Y): C 172.594 172.594 173.749 -1.155 RESID 214 (Y): CA 57.892 57.892 57.049 0.843 RESID 214 (Y): CB 41.156 41.156 40.148 1.008 RESID 214 (Y): H 9.170 9.170 8.162 1.008 RESID 215 (I): N 120.631 120.631 120.965 -0.334 RESID 215 (I): HA 4.463 4.463 4.054 0.409 RESID 215 (I): C 176.853 176.853 176.469 0.384 RESID 215 (I): CA 63.389 63.389 62.858 0.531 RESID 215 (I): CB 40.382 40.382 38.550 1.832 RESID 215 (I): H 9.794 9.794 8.581 1.213 RESID 216 (T): N 114.647 114.647 111.901 2.746 RESID 216 (T): HA 5.135 5.135 4.776 0.359 RESID 216 (T): CA 58.086 58.086 59.722 -1.636 RESID 216 (T): CB 69.977 69.977 71.126 -1.150 RESID 216 (T): H 8.851 8.851 7.537 1.314 RESID 217 (T): HA 3.337 3.337 4.249 -0.912 RESID 217 (T): C 175.574 175.574 175.278 0.296 RESID 217 (T): CA 64.861 64.861 63.862 0.999 RESID 217 (T): CB 68.837 68.837 68.614 0.223 RESID 218 (R): N 118.089 118.089 120.226 -2.137 RESID 218 (R): HA 4.099 4.099 4.283 -0.184 RESID 218 (R): C 175.508 175.508 175.628 -0.120 RESID 218 (R): CA 57.080 57.080 56.145 0.935 RESID 218 (R): CB 30.414 30.414 30.735 -0.321 RESID 218 (R): H 7.845 7.845 7.516 0.329 RESID 219 (A): N 124.301 124.301 122.372 1.929 RESID 219 (A): HA 4.329 4.329 4.392 -0.063 RESID 219 (A): C 172.715 172.715 174.696 -1.981 RESID 219 (A): CA 51.826 51.826 52.220 -0.394 RESID 219 (A): CB 19.726 19.726 20.516 -0.790 RESID 219 (A): H 7.795 7.795 7.323 0.472 RESID 220 (Q): N 119.702 119.702 119.297 0.405 RESID 220 (Q): HA 5.053 5.053 5.127 -0.074 RESID 220 (Q): C 175.431 175.431 173.491 1.940 RESID 220 (Q): CA 53.347 53.347 53.957 -0.610 RESID 220 (Q): CB 31.406 31.406 31.377 0.029 RESID 220 (Q): H 7.785 7.785 7.531 0.254 RESID 221 (F): N 118.122 118.122 121.658 -3.536 RESID 221 (F): HA 4.890 4.890 4.953 -0.063 RESID 221 (F): C 175.854 175.854 175.334 0.520 RESID 221 (F): CA 57.106 57.106 56.385 0.721 RESID 221 (F): CB 44.030 44.030 43.302 0.728 RESID 221 (F): H 9.237 9.237 9.108 0.129 RESID 222 (E): N 122.100 122.100 118.161 3.939 RESID 222 (E): HA 4.221 4.221 4.439 -0.218 RESID 222 (E): C 176.880 176.880 176.548 0.332 RESID 222 (E): CA 59.536 59.536 57.098 2.438 RESID 222 (E): CB 30.727 30.727 30.510 0.217 RESID 222 (E): H 9.104 9.104 8.801 0.303 RESID 223 (T): N 101.818 101.818 110.504 -8.686 RESID 223 (T): HA 4.924 4.924 4.691 0.233 RESID 223 (T): C 174.750 174.750 174.955 -0.205 RESID 223 (T): CA 58.343 58.343 59.596 -1.253 RESID 223 (T): CB 73.230 73.230 71.532 1.698 RESID 223 (T): H 7.345 7.345 7.540 -0.195 RESID 224 (L): N 121.049 121.049 122.238 -1.189 RESID 224 (L): HA 3.641 3.641 3.918 -0.277 RESID 224 (L): C 178.340 178.340 178.034 0.306 RESID 224 (L): CA 57.040 57.040 57.599 -0.559 RESID 224 (L): CB 41.998 41.998 41.017 0.981 RESID 224 (L): H 8.740 8.740 8.472 0.268 RESID 225 (Q): N 118.131 118.131 118.970 -0.839 RESID 225 (Q): HA 3.967 3.967 3.277 0.690 RESID 225 (Q): C 178.196 178.196 178.010 0.186 RESID 225 (Q): CA 59.804 59.804 58.931 0.873 RESID 225 (Q): CB 27.997 27.997 28.436 -0.439 RESID 225 (Q): H 8.762 8.762 8.408 0.354 RESID 226 (Q): N 119.113 119.113 117.180 1.933 RESID 226 (Q): HA 3.963 3.963 3.941 0.022 RESID 226 (Q): C 177.938 177.938 178.192 -0.254 RESID 226 (Q): CA 58.794 58.794 58.070 0.724 RESID 226 (Q): CB 29.488 29.488 28.231 1.257 RESID 226 (Q): H 7.876 7.876 8.107 -0.231 RESID 227 (L): N 123.782 123.782 121.114 2.668 RESID 227 (L): HA 2.130 2.130 2.885 -0.755 RESID 227 (L): C 177.375 177.375 178.255 -0.880 RESID 227 (L): CA 59.200 59.200 57.436 1.764 RESID 227 (L): CB 41.624 41.624 41.633 -0.009 RESID 227 (L): H 7.029 7.029 6.989 0.040 RESID 228 (V): N 119.694 119.694 119.268 0.426 RESID 228 (V): HA 2.766 2.766 3.227 -0.461 RESID 228 (V): C 178.577 178.577 178.222 0.355 RESID 228 (V): CA 66.455 66.455 66.642 -0.187 RESID 228 (V): CB 31.304 31.304 31.070 0.234 RESID 228 (V): H 7.972 7.972 7.695 0.277 RESID 229 (Q): N 119.975 119.975 117.112 2.863 RESID 229 (Q): HA 3.736 3.736 3.913 -0.177 RESID 229 (Q): C 178.367 178.367 178.171 0.196 RESID 229 (Q): CA 59.162 59.162 58.352 0.810 RESID 229 (Q): CB 28.056 28.056 28.103 -0.047 RESID 229 (Q): H 8.106 8.106 7.707 0.399 RESID 230 (H): N 118.594 118.594 120.283 -1.689 RESID 230 (H): HA 4.007 4.007 4.444 -0.437 RESID 230 (H): C 177.663 177.663 177.351 0.312 RESID 230 (H): CA 60.239 60.239 58.931 1.308 RESID 230 (H): CB 30.642 30.642 29.889 0.753 RESID 230 (H): H 7.629 7.629 7.379 0.250 RESID 231 (Y): N 114.527 114.527 118.185 -3.658 RESID 231 (Y): HA 4.877 4.877 4.812 0.065 RESID 231 (Y): C 175.464 175.464 178.147 -2.683 RESID 231 (Y): CA 60.105 60.105 59.961 0.144 RESID 231 (Y): CB 37.523 37.523 37.835 -0.312 RESID 231 (Y): H 7.451 7.451 8.147 -0.696 RESID 232 (S): N 114.292 114.292 115.257 -0.965 RESID 232 (S): HA 4.834 4.834 4.373 0.461 RESID 232 (S): C 175.106 175.106 176.166 -1.060 RESID 232 (S): CA 59.868 59.868 60.254 -0.386 RESID 232 (S): CB 63.342 63.342 62.755 0.586 RESID 232 (S): H 7.613 7.613 7.852 -0.239 RESID 233 (E): N 121.606 121.606 119.377 2.229 RESID 233 (E): HA 4.162 4.162 4.122 0.040 RESID 233 (E): C 176.709 176.709 177.202 -0.493 RESID 233 (E): CA 57.553 57.553 58.245 -0.692 RESID 233 (E): CB 30.558 30.558 30.444 0.114 RESID 233 (E): H 7.257 7.257 7.650 -0.393 RESID 234 (R): N 115.876 115.876 114.525 1.351 RESID 234 (R): HA 4.222 4.222 4.495 -0.273 RESID 234 (R): C 172.677 172.677 173.153 -0.476 RESID 234 (R): CA 54.614 54.614 54.810 -0.196 RESID 234 (R): CB 31.710 31.710 31.825 -0.115 RESID 234 (R): H 7.551 7.551 7.349 0.202 RESID 235 (A): N 121.840 121.840 121.225 0.615 RESID 235 (A): HA 3.863 3.863 4.563 -0.700 RESID 235 (A): C 177.987 177.987 176.832 1.155 RESID 235 (A): CA 54.768 54.768 51.902 2.866 RESID 235 (A): CB 18.026 18.026 19.779 -1.753 RESID 235 (A): H 8.388 8.388 8.307 0.081 RESID 236 (A): N 115.506 115.506 125.361 -9.855 RESID 236 (A): HA 3.977 3.977 4.484 -0.507 RESID 236 (A): C 176.713 176.713 177.000 -0.287 RESID 236 (A): CA 52.520 52.520 51.578 0.942 RESID 236 (A): CB 18.739 18.739 19.189 -0.449 RESID 236 (A): H 8.231 8.231 8.719 -0.488 RESID 237 (G): N 105.045 105.045 105.779 -0.734 RESID 237 (G): C 175.737 175.737 173.757 1.980 RESID 237 (G): CA 45.199 45.199 44.949 0.250 RESID 237 (G): H 8.229 8.229 7.944 0.285 RESID 238 (L): N 119.594 119.594 118.992 0.602 RESID 238 (L): HA 4.104 4.104 4.636 -0.532 RESID 238 (L): C 176.522 176.522 176.710 -0.188 RESID 238 (L): CA 54.433 54.433 52.941 1.492 RESID 238 (L): CB 42.327 42.327 44.475 -2.148 RESID 238 (L): H 8.053 8.053 7.569 0.484 RESID 239 (C): N 117.044 117.044 119.443 -2.399 RESID 239 (C): HA 4.239 4.239 4.345 -0.106 RESID 239 (C): C 173.217 173.217 174.848 -1.631 RESID 239 (C): CA 58.368 58.368 60.738 -2.370 RESID 239 (C): CB 28.708 28.708 28.110 0.598 RESID 239 (C): H 7.375 7.375 9.118 -1.743 RESID 240 (C): N 114.944 114.944 114.351 0.593 RESID 240 (C): HA 4.441 4.441 4.662 -0.221 RESID 240 (C): C 170.418 170.418 172.573 -2.155 RESID 240 (C): CA 56.236 56.236 56.758 -0.522 RESID 240 (C): CB 29.369 29.369 29.831 -0.462 RESID 240 (C): H 7.346 7.346 7.655 -0.309 RESID 241 (R): N 117.257 117.257 119.248 -1.991 RESID 241 (R): HA 4.058 4.058 4.399 -0.341 RESID 241 (R): C 174.896 174.896 175.114 -0.218 RESID 241 (R): CA 56.031 56.031 55.027 1.004 RESID 241 (R): CB 31.439 31.439 31.297 0.142 RESID 241 (R): H 7.880 7.880 8.327 -0.447 RESID 242 (L): N 120.246 120.246 123.453 -3.207 RESID 242 (L): HA 3.902 3.902 4.674 -0.772 RESID 242 (L): C 176.637 176.637 177.121 -0.484 RESID 242 (L): CA 54.528 54.528 54.407 0.121 RESID 242 (L): CB 38.338 38.338 39.499 -1.161 RESID 242 (L): H 7.667 7.667 8.878 -1.211 RESID 243 (V): N 123.817 123.817 118.939 4.878 RESID 243 (V): HA 3.936 3.936 4.180 -0.244 RESID 243 (V): CA 64.709 64.709 63.501 1.208 RESID 243 (V): CB 34.113 34.113 32.226 1.887 RESID 243 (V): H 8.345 8.345 8.120 0.225 RESID 244 (V): HA 4.922 4.922 4.714 0.208 RESID 244 (V): CA 58.000 58.000 58.625 -0.625 RESID 244 (V): CB 34.925 34.925 33.643 1.282 RESID 245 (P): HA 3.859 3.859 4.714 -0.855 RESID 245 (P): C 176.361 176.361 175.374 0.987 RESID 245 (P): CA 61.513 61.513 61.491 0.022 RESID 245 (P): CB 32.193 32.193 32.722 -0.529 RESID 246 (C): N 123.122 123.122 118.015 5.107 RESID 246 (C): HA 3.788 3.788 4.117 -0.329 RESID 246 (C): C 172.963 172.963 174.899 -1.936 RESID 246 (C): CA 60.225 60.225 59.196 1.029 RESID 246 (C): CB 27.792 27.792 27.175 0.617 RESID 246 (C): H 8.277 8.277 8.043 0.234 RESID 247 (H): N 125.838 125.838 124.325 1.513 RESID 247 (H): HA 4.623 4.623 4.811 -0.188 RESID 247 (H): C 174.280 174.280 173.446 0.834 RESID 247 (H): CA 56.225 56.225 55.072 1.153 RESID 247 (H): CB 29.394 29.394 33.056 -3.662 RESID 247 (H): H 8.367 8.367 8.409 -0.042 N HA C CA CB H RESID 151 (F): 5.366 0.216 -0.631 -0.984 1.143 1.284 RESID 152 (G): -1.760 ----- 1.328 2.668 ----- -1.892 RESID 153 (K): 5.899 -0.256 -1.104 0.507 -0.631 0.380 RESID 154 (L): 7.643 -0.458 0.389 0.771 -0.019 -0.380 RESID 155 (G): 7.573 ----- -1.930 -1.161 ----- 0.565 RESID 156 (R): 1.293 -0.716 0.130 2.188 0.710 0.306 RESID 157 (K): -0.924 -0.271 1.547 0.429 -0.371 0.498 RESID 158 (D): 0.700 -0.007 0.239 -0.289 -0.250 -0.341 RESID 159 (A): 0.650 -0.430 -0.520 0.217 -0.035 0.432 RESID 160 (E): -2.345 -0.228 -1.890 1.558 -1.079 -0.012 RESID 161 (R): -0.973 -0.142 1.388 0.525 -0.070 -0.553 RESID 162 (Q): -1.273 -0.120 1.720 0.990 -0.285 0.243 RESID 163 (L): 0.020 -0.559 1.044 0.823 1.184 0.286 RESID 164 (L): 4.025 -0.185 -1.828 1.004 -1.976 0.744 RESID 165 (S): 0.430 0.128 -1.901 -0.978 0.836 -0.481 RESID 166 (F): 4.718 -0.336 0.049 1.943 -0.054 1.871 RESID 167 (G): 6.836 ----- 0.301 -0.282 ----- -0.113 RESID 168 (N): 0.921 0.206 ----- -0.925 0.663 -1.156 RESID 169 (P): ----- 0.079 1.174 -0.763 0.650 ----- RESID 170 (R): 4.690 -0.318 -0.173 2.249 1.045 0.451 RESID 171 (G): 3.460 ----- 1.546 0.873 ----- 0.998 RESID 172 (T): 0.236 0.542 0.789 0.939 -1.604 0.078 RESID 173 (F): 0.852 0.265 -0.698 0.126 2.009 0.239 RESID 174 (L): 0.620 0.232 0.283 -0.157 0.033 -0.048 RESID 175 (I): -0.368 0.681 -2.791 0.894 1.539 0.641 RESID 176 (R): -2.840 0.277 0.857 -1.055 1.702 0.258 RESID 177 (E): 0.132 -0.266 0.270 2.185 -0.624 0.132 RESID 178 (S): -2.561 0.126 1.037 -1.252 0.530 -0.694 RESID 179 (E): 4.186 -0.056 1.424 -0.885 1.468 2.040 RESID 180 (T): -1.476 -0.206 1.990 1.593 2.034 0.311 RESID 181 (T): -0.177 -0.128 0.433 -0.332 -0.738 0.510 RESID 182 (K): 0.524 -0.321 0.520 1.251 -0.420 0.107 RESID 183 (G): 3.140 ----- -0.619 0.219 ----- 0.004 RESID 184 (A): 0.078 -0.120 1.355 -0.444 -1.208 0.224 RESID 185 (Y): 1.658 0.319 1.396 0.555 1.947 0.982 RESID 186 (S): 2.144 0.266 -0.128 -0.328 -0.889 0.733 RESID 187 (L): 2.516 0.274 -0.342 -0.498 -0.606 0.980 RESID 188 (S): 3.961 -0.412 -1.326 2.120 0.404 0.254 RESID 189 (I): 2.134 -0.291 0.268 1.118 1.550 0.113 RESID 190 (R): 2.583 -0.230 -1.394 1.662 2.154 0.498 RESID 191 (D): 4.925 0.729 -0.241 -0.766 1.427 1.305 RESID 192 (W): -1.071 -0.175 -0.600 2.405 2.002 0.540 RESID 193 (D): 1.828 -0.831 -2.681 -1.888 2.782 -2.126 RESID 194 (D): -1.820 0.321 1.055 -0.067 0.697 -0.782 RESID 195 (M): 1.430 0.085 0.536 -0.035 0.083 0.299 RESID 196 (K): -0.838 -0.334 0.439 -0.909 1.006 1.274 RESID 197 (G): -1.523 ----- 2.653 -0.012 ----- -0.712 RESID 198 (D): 11.923 0.207 1.723 1.528 -1.443 0.863 RESID 199 (H): 1.223 -0.102 -1.686 -0.683 -2.987 0.007 RESID 200 (V): -0.650 0.251 1.119 -0.466 -0.298 1.260 RESID 201 (K): 1.406 -0.016 -0.624 2.007 2.656 0.033 RESID 202 (H): -0.530 0.327 -0.479 -0.402 2.340 0.343 RESID 203 (Y): -4.091 0.418 0.071 0.074 2.442 0.584 RESID 204 (K): -0.739 0.298 -0.191 0.215 0.564 1.024 RESID 205 (I): -0.214 0.440 0.076 0.196 -0.582 0.848 RESID 206 (R): 3.674 -0.073 -0.653 0.920 0.244 0.314 RESID 207 (K): -1.609 0.266 0.601 -0.891 2.050 0.056 RESID 208 (L): 1.723 0.066 0.036 -0.922 0.110 -0.071 RESID 209 (D): 1.559 -0.157 0.348 0.190 -0.557 -0.019 RESID 210 (N): 1.819 0.006 -0.424 -0.028 -0.446 0.264 RESID 211 (G): 1.277 ----- -1.565 0.860 ----- -0.779 RESID 212 (G): 2.067 ----- 0.857 0.663 ----- 0.448 RESID 213 (Y): 2.636 0.324 2.458 0.650 -1.739 0.504 RESID 214 (Y): 1.373 0.051 -1.155 0.843 1.008 1.008 RESID 215 (I): -0.334 0.409 0.384 0.531 1.832 1.213 RESID 216 (T): 2.746 0.359 ----- -1.636 -1.150 1.314 RESID 217 (T): ----- -0.912 0.296 0.999 0.223 ----- RESID 218 (R): -2.137 -0.184 -0.120 0.935 -0.321 0.329 RESID 219 (A): 1.929 -0.063 -1.981 -0.394 -0.790 0.472 RESID 220 (Q): 0.405 -0.074 1.940 -0.610 0.029 0.254 RESID 221 (F): -3.536 -0.063 0.520 0.721 0.728 0.129 RESID 222 (E): 3.939 -0.218 0.332 2.438 0.217 0.303 RESID 223 (T): -8.686 0.233 -0.205 -1.253 1.698 -0.195 RESID 224 (L): -1.189 -0.277 0.306 -0.559 0.981 0.268 RESID 225 (Q): -0.839 0.690 0.186 0.873 -0.439 0.354 RESID 226 (Q): 1.933 0.022 -0.254 0.724 1.257 -0.231 RESID 227 (L): 2.668 -0.755 -0.880 1.764 -0.009 0.040 RESID 228 (V): 0.426 -0.461 0.355 -0.187 0.234 0.277 RESID 229 (Q): 2.863 -0.177 0.196 0.810 -0.047 0.399 RESID 230 (H): -1.689 -0.437 0.312 1.308 0.753 0.250 RESID 231 (Y): -3.658 0.065 -2.683 0.144 -0.312 -0.696 RESID 232 (S): -0.965 0.461 -1.060 -0.386 0.586 -0.239 RESID 233 (E): 2.229 0.040 -0.493 -0.692 0.114 -0.393 RESID 234 (R): 1.351 -0.273 -0.476 -0.196 -0.115 0.202 RESID 235 (A): 0.615 -0.700 1.155 2.866 -1.753 0.081 RESID 236 (A): -9.855 -0.507 -0.287 0.942 -0.449 -0.488 RESID 237 (G): -0.734 ----- 1.980 0.250 ----- 0.285 RESID 238 (L): 0.602 -0.532 -0.188 1.492 -2.148 0.484 RESID 239 (C): -2.399 -0.106 -1.631 -2.370 0.598 -1.743 RESID 240 (C): 0.593 -0.221 -2.155 -0.522 -0.462 -0.309 RESID 241 (R): -1.991 -0.341 -0.218 1.004 0.142 -0.447 RESID 242 (L): -3.207 -0.772 -0.484 0.121 -1.161 -1.211 RESID 243 (V): 4.878 -0.244 ----- 1.208 1.887 0.225 RESID 244 (V): ----- 0.208 ----- -0.625 1.282 ----- RESID 245 (P): ----- -0.855 0.987 0.022 -0.529 ----- RESID 246 (C): 5.107 -0.329 -1.936 1.029 0.617 0.234 RESID 247 (H): 1.513 -0.188 0.834 1.153 -3.662 -0.042 DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 94 Average Difference: -0.928 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 107 Average Difference: 0.048 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 94 Average Difference: -0.011 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 98 Average Difference: -0.366 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 89 Average Difference: -0.246 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 94 Average Difference: -0.187 +/- 0.702 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.277 4.683 RESID 150 (Y): HA 5.227 5.227 3.736 1.491 RESID 150 (Y): C 175.438 175.438 175.072 0.366 RESID 150 (Y): CA 58.736 58.736 56.973 1.763 RESID 150 (Y): CB 38.144 38.144 37.936 0.208 RESID 150 (Y): H 7.694 7.694 8.341 -0.647 RESID 151 (F): N 128.698 128.698 122.155 6.543 RESID 151 (F): HA 4.408 4.408 4.295 0.113 RESID 151 (F): C 175.543 175.543 176.067 -0.524 RESID 151 (F): CA 57.419 57.419 57.496 -0.077 RESID 151 (F): CB 40.339 40.339 39.254 1.085 RESID 151 (F): H 9.252 9.252 7.876 1.376 RESID 152 (G): N 104.455 104.455 106.816 -2.361 RESID 152 (G): C 173.958 173.958 172.448 1.510 RESID 152 (G): CA 47.545 47.545 44.787 2.758 RESID 152 (G): H 5.553 5.553 7.245 -1.692 RESID 153 (K): N 127.586 127.586 121.495 6.091 RESID 153 (K): HA 4.209 4.209 4.487 -0.278 RESID 153 (K): C 174.488 174.488 175.801 -1.313 RESID 153 (K): CA 56.995 56.995 56.044 0.951 RESID 153 (K): CB 31.149 31.149 32.072 -0.923 RESID 153 (K): H 8.704 8.704 8.266 0.438 RESID 154 (L): N 128.976 128.976 121.056 7.920 RESID 154 (L): HA 4.400 4.400 4.853 -0.453 RESID 154 (L): C 175.738 175.738 175.380 0.358 RESID 154 (L): CA 54.836 54.836 53.815 1.021 RESID 154 (L): CB 44.584 44.584 44.790 -0.206 RESID 154 (L): H 7.599 7.599 7.967 -0.368 RESID 155 (G): N 114.557 114.557 107.275 7.282 RESID 155 (G): C 173.229 173.229 175.267 -2.038 RESID 155 (G): CA 44.951 44.951 46.164 -1.213 RESID 155 (G): H 9.117 9.117 8.479 0.638 RESID 156 (R): N 121.869 121.869 121.623 0.246 RESID 156 (R): HA 3.441 3.441 4.168 -0.727 RESID 156 (R): C 177.951 177.951 178.066 -0.115 RESID 156 (R): CA 60.646 60.646 58.551 2.095 RESID 156 (R): CB 31.081 31.081 30.311 0.769 RESID 156 (R): H 8.583 8.583 8.403 0.180 RESID 157 (K): N 118.128 118.128 119.330 -1.202 RESID 157 (K): HA 3.952 3.952 4.249 -0.297 RESID 157 (K): C 179.835 179.835 178.487 1.348 RESID 157 (K): CA 59.567 59.567 58.990 0.577 RESID 157 (K): CB 31.338 31.338 31.959 -0.621 RESID 157 (K): H 8.716 8.716 8.232 0.484 RESID 158 (D): N 120.485 120.485 119.469 1.016 RESID 158 (D): HA 4.416 4.416 4.489 -0.073 RESID 158 (D): C 178.566 178.566 178.431 0.135 RESID 158 (D): CA 57.221 57.221 57.200 0.021 RESID 158 (D): CB 40.631 40.631 40.732 -0.101 RESID 158 (D): H 8.121 8.121 8.521 -0.400 RESID 159 (A): N 122.311 122.311 121.658 0.653 RESID 159 (A): HA 3.771 3.771 4.284 -0.513 RESID 159 (A): C 179.212 179.212 179.269 -0.057 RESID 159 (A): CA 55.347 55.347 54.976 0.371 RESID 159 (A): CB 18.347 18.347 18.625 -0.279 RESID 159 (A): H 8.555 8.555 8.141 0.414 RESID 160 (E): N 115.994 115.994 118.472 -2.478 RESID 160 (E): HA 3.768 3.768 3.955 -0.187 RESID 160 (E): C 177.305 177.305 179.177 -1.872 RESID 160 (E): CA 60.672 60.672 59.129 1.544 RESID 160 (E): CB 28.416 28.416 29.698 -1.282 RESID 160 (E): H 8.300 8.300 8.128 0.172 RESID 161 (R): N 117.450 117.450 118.233 -0.783 RESID 161 (R): HA 3.876 3.876 4.050 -0.174 RESID 161 (R): C 179.290 179.290 177.846 1.444 RESID 161 (R): CA 59.310 59.310 58.945 0.365 RESID 161 (R): CB 29.982 29.982 30.000 -0.018 RESID 161 (R): H 7.784 7.784 8.357 -0.573 RESID 162 (Q): N 117.113 117.113 118.293 -1.180 RESID 162 (Q): HA 3.867 3.867 4.001 -0.134 RESID 162 (Q): C 179.546 179.546 178.396 1.150 RESID 162 (Q): CA 59.001 59.001 57.879 1.122 RESID 162 (Q): CB 28.535 28.535 28.868 -0.333 RESID 162 (Q): H 7.816 7.816 7.725 0.091 RESID 163 (L): N 119.516 119.516 122.263 -2.747 RESID 163 (L): HA 3.820 3.820 4.251 -0.431 RESID 163 (L): C 179.443 179.443 176.961 2.482 RESID 163 (L): CA 57.973 57.973 57.368 0.605 RESID 163 (L): CB 43.303 43.303 42.308 0.995 RESID 163 (L): H 8.251 8.251 8.495 -0.244 RESID 164 (L): N 117.732 117.732 114.816 2.916 RESID 164 (L): HA 4.204 4.204 4.460 -0.256 RESID 164 (L): C 175.694 175.694 177.890 -2.196 RESID 164 (L): CA 55.596 55.596 54.821 0.775 RESID 164 (L): CB 39.922 39.922 41.450 -1.528 RESID 164 (L): H 8.065 8.065 7.409 0.656 RESID 165 (S): N 116.327 116.327 116.529 -0.202 RESID 165 (S): HA 4.306 4.306 4.119 0.187 RESID 165 (S): C 173.599 173.599 175.367 -1.768 RESID 165 (S): CA 59.789 59.789 60.977 -1.188 RESID 165 (S): CB 64.024 64.024 63.124 0.900 RESID 165 (S): H 7.044 7.044 7.540 -0.496 RESID 166 (F): N 123.590 123.590 118.395 5.195 RESID 166 (F): HA 4.322 4.322 4.649 -0.327 RESID 166 (F): C 176.883 176.883 176.272 0.611 RESID 166 (F): CA 59.921 59.921 57.934 1.987 RESID 166 (F): CB 39.126 39.126 39.528 -0.402 RESID 166 (F): H 8.551 8.551 7.107 1.444 RESID 167 (G): N 113.780 113.780 106.993 6.787 RESID 167 (G): C 174.067 174.067 174.418 -0.351 RESID 167 (G): CA 44.712 44.712 44.671 0.041 RESID 167 (G): H 8.274 8.274 8.367 -0.093 RESID 168 (N): N 119.981 119.981 119.751 0.230 RESID 168 (N): HA 5.072 5.072 4.735 0.337 RESID 168 (N): CA 50.267 50.267 52.551 -2.284 RESID 168 (N): CB 38.625 38.625 38.087 0.538 RESID 168 (N): H 6.968 6.968 8.263 -1.295 RESID 169 (P): HA 4.495 4.495 4.486 0.009 RESID 169 (P): C 177.812 177.812 176.942 0.870 RESID 169 (P): CA 61.606 61.606 62.663 -1.056 RESID 169 (P): CB 33.212 33.212 32.815 0.398 RESID 170 (R): N 123.256 123.256 119.162 4.094 RESID 170 (R): HA 3.827 3.827 4.059 -0.232 RESID 170 (R): C 176.996 176.996 177.723 -0.727 RESID 170 (R): CA 58.878 58.878 56.921 1.957 RESID 170 (R): CB 29.917 29.917 29.454 0.463 RESID 170 (R): H 8.706 8.706 8.555 0.151 RESID 171 (G): N 114.429 114.429 111.815 2.614 RESID 171 (G): C 176.003 176.003 174.829 1.174 RESID 171 (G): CA 45.797 45.797 44.858 0.939 RESID 171 (G): H 9.521 9.521 8.751 0.770 RESID 172 (T): N 120.873 120.873 121.204 -0.331 RESID 172 (T): HA 5.278 5.278 4.655 0.623 RESID 172 (T): C 174.172 174.172 173.376 0.796 RESID 172 (T): CA 64.712 64.712 64.410 0.302 RESID 172 (T): CB 67.854 67.854 68.976 -1.122 RESID 172 (T): H 7.842 7.842 7.712 0.130 RESID 173 (F): N 122.731 122.731 122.973 -0.242 RESID 173 (F): HA 6.031 6.031 5.820 0.211 RESID 173 (F): C 172.323 172.323 173.038 -0.715 RESID 173 (F): CA 55.355 55.355 55.018 0.337 RESID 173 (F): CB 44.674 44.674 42.674 2.000 RESID 173 (F): H 8.322 8.322 7.968 0.354 RESID 174 (L): N 114.345 114.345 113.505 0.840 RESID 174 (L): HA 4.789 4.789 4.502 0.287 RESID 174 (L): C 174.904 174.904 174.662 0.242 RESID 174 (L): CA 54.643 54.643 54.696 -0.053 RESID 174 (L): CB 45.523 45.523 45.206 0.317 RESID 174 (L): H 8.963 8.963 8.801 0.162 RESID 175 (I): N 119.920 119.920 120.268 -0.348 RESID 175 (I): HA 5.622 5.622 4.810 0.812 RESID 175 (I): C 172.685 172.685 175.524 -2.839 RESID 175 (I): CA 60.470 60.470 59.653 0.817 RESID 175 (I): CB 40.167 40.167 38.474 1.693 RESID 175 (I): H 9.366 9.366 8.779 0.587 RESID 176 (R): N 124.071 124.071 126.610 -2.539 RESID 176 (R): HA 5.195 5.195 4.910 0.285 RESID 176 (R): C 175.314 175.314 174.422 0.892 RESID 176 (R): CA 52.515 52.515 53.636 -1.121 RESID 176 (R): CB 34.349 34.349 32.676 1.673 RESID 176 (R): H 9.102 9.102 8.496 0.606 RESID 177 (E): N 121.893 121.893 119.508 2.385 RESID 177 (E): HA 4.198 4.198 4.621 -0.423 RESID 177 (E): C 176.503 176.503 176.405 0.098 RESID 177 (E): CA 58.251 58.251 55.363 2.888 RESID 177 (E): CB 30.408 30.408 30.727 -0.319 RESID 177 (E): H 8.838 8.838 8.561 0.277 RESID 178 (S): N 115.898 115.898 117.061 -1.163 RESID 178 (S): HA 4.688 4.688 4.753 -0.065 RESID 178 (S): C 176.500 176.500 174.013 2.487 RESID 178 (S): CA 57.187 57.187 57.288 -0.100 RESID 178 (S): CB 63.865 63.865 64.804 -0.939 RESID 178 (S): H 7.847 7.847 8.319 -0.472 RESID 179 (E): N 131.171 131.171 125.494 5.677 RESID 179 (E): HA 4.197 4.197 4.218 -0.021 RESID 179 (E): C 178.436 178.436 177.508 0.928 RESID 179 (E): CA 58.352 58.352 58.765 -0.413 RESID 179 (E): CB 31.059 31.059 30.119 0.941 RESID 179 (E): H 10.901 10.901 8.907 1.994 RESID 180 (T): N 109.814 109.814 113.090 -3.276 RESID 180 (T): HA 4.239 4.239 4.140 0.099 RESID 180 (T): C 175.768 175.768 173.582 2.186 RESID 180 (T): CA 63.440 63.440 63.972 -0.532 RESID 180 (T): CB 70.734 70.734 68.814 1.920 RESID 180 (T): H 8.271 8.271 8.291 -0.020 RESID 181 (T): N 119.865 119.865 118.081 1.784 RESID 181 (T): HA 4.389 4.389 4.451 -0.062 RESID 181 (T): C 173.086 173.086 173.016 0.070 RESID 181 (T): CA 61.269 61.269 61.039 0.230 RESID 181 (T): CB 70.122 70.122 70.624 -0.502 RESID 181 (T): H 7.822 7.822 7.548 0.274 RESID 182 (K): N 128.057 128.057 127.723 0.334 RESID 182 (K): HA 4.115 4.115 4.385 -0.270 RESID 182 (K): C 178.198 178.198 177.933 0.265 RESID 182 (K): CA 57.662 57.662 56.619 1.043 RESID 182 (K): CB 31.598 31.598 32.358 -0.759 RESID 182 (K): H 8.541 8.541 8.601 -0.060 RESID 183 (G): N 114.078 114.078 110.753 3.325 RESID 183 (G): C 173.097 173.097 173.369 -0.272 RESID 183 (G): CA 45.460 45.460 45.234 0.226 RESID 183 (G): H 8.795 8.795 8.799 -0.004 RESID 184 (A): N 121.093 121.093 121.843 -0.750 RESID 184 (A): HA 4.915 4.915 5.047 -0.132 RESID 184 (A): C 176.073 176.073 175.240 0.833 RESID 184 (A): CA 49.746 49.746 50.436 -0.690 RESID 184 (A): CB 20.172 20.172 21.167 -0.995 RESID 184 (A): H 7.564 7.564 7.514 0.050 RESID 185 (Y): N 117.702 117.702 111.855 5.847 RESID 185 (Y): HA 5.180 5.180 4.967 0.213 RESID 185 (Y): C 174.304 174.304 173.231 1.073 RESID 185 (Y): CA 57.031 57.031 56.751 0.280 RESID 185 (Y): CB 42.523 42.523 40.099 2.424 RESID 185 (Y): H 8.936 8.936 7.901 1.035 RESID 186 (S): N 116.540 116.540 114.147 2.393 RESID 186 (S): HA 5.628 5.628 5.226 0.402 RESID 186 (S): C 172.810 172.810 172.913 -0.103 RESID 186 (S): CA 56.897 56.897 57.169 -0.272 RESID 186 (S): CB 65.317 65.317 66.791 -1.474 RESID 186 (S): H 9.777 9.777 8.516 1.261 RESID 187 (L): N 129.614 129.614 125.755 3.859 RESID 187 (L): HA 5.265 5.265 4.732 0.533 RESID 187 (L): C 174.969 174.969 175.264 -0.295 RESID 187 (L): CA 53.688 53.688 54.243 -0.555 RESID 187 (L): CB 43.853 43.853 44.076 -0.223 RESID 187 (L): H 9.657 9.657 8.317 1.340 RESID 188 (S): N 126.012 126.012 122.044 3.968 RESID 188 (S): HA 5.325 5.325 5.160 0.165 RESID 188 (S): C 172.258 172.258 173.564 -1.306 RESID 188 (S): CA 58.618 58.618 57.000 1.618 RESID 188 (S): CB 65.130 65.130 63.987 1.143 RESID 188 (S): H 9.166 9.166 8.631 0.535 RESID 189 (I): N 123.475 123.475 121.072 2.403 RESID 189 (I): HA 4.813 4.813 5.048 -0.235 RESID 189 (I): C 174.311 174.311 173.944 0.367 RESID 189 (I): CA 59.760 59.760 58.325 1.435 RESID 189 (I): CB 44.034 44.034 42.469 1.565 RESID 189 (I): H 9.047 9.047 8.617 0.430 RESID 190 (R): N 127.235 127.235 123.590 3.645 RESID 190 (R): HA 4.376 4.376 4.347 0.029 RESID 190 (R): C 172.691 172.691 174.443 -1.752 RESID 190 (R): CA 56.507 56.507 56.235 0.272 RESID 190 (R): CB 31.700 31.700 29.853 1.847 RESID 190 (R): H 9.005 9.005 7.870 1.135 RESID 191 (D): N 130.124 130.124 124.852 5.272 RESID 191 (D): HA 5.354 5.354 4.416 0.938 RESID 191 (D): C 174.454 174.454 174.468 -0.014 RESID 191 (D): CA 51.797 51.797 52.753 -0.956 RESID 191 (D): CB 45.171 45.171 43.234 1.937 RESID 191 (D): H 9.150 9.150 7.735 1.415 RESID 192 (W): N 120.960 120.960 120.600 0.360 RESID 192 (W): HA 4.891 4.891 5.066 -0.175 RESID 192 (W): C 174.992 174.992 175.145 -0.153 RESID 192 (W): CA 57.815 57.815 54.985 2.830 RESID 192 (W): CB 33.061 33.061 31.507 1.554 RESID 192 (W): H 8.367 8.367 7.544 0.823 RESID 193 (D): N 122.767 122.767 119.982 2.785 RESID 193 (D): HA 3.870 3.870 4.749 -0.879 RESID 193 (D): C 173.852 173.852 176.173 -2.321 RESID 193 (D): CA 53.519 53.519 54.764 -1.245 RESID 193 (D): CB 43.310 43.310 40.501 2.809 RESID 193 (D): H 6.718 6.718 8.556 -1.838 RESID 194 (D): N 115.219 115.219 117.248 -2.029 RESID 194 (D): HA 3.850 3.850 3.611 0.239 RESID 194 (D): C 176.269 176.269 175.455 0.814 RESID 194 (D): CA 55.552 55.552 55.229 0.323 RESID 194 (D): CB 40.575 40.575 40.515 0.060 RESID 194 (D): H 7.862 7.862 8.527 -0.665 RESID 195 (M): N 118.867 118.867 115.763 3.104 RESID 195 (M): HA 4.367 4.367 4.443 -0.076 RESID 195 (M): C 177.608 177.608 176.622 0.986 RESID 195 (M): CA 56.737 56.737 56.257 0.480 RESID 195 (M): CB 33.619 33.619 33.295 0.323 RESID 195 (M): H 8.164 8.164 7.759 0.405 RESID 196 (K): N 118.981 118.981 120.168 -1.187 RESID 196 (K): HA 4.076 4.076 4.398 -0.322 RESID 196 (K): C 177.446 177.446 176.872 0.574 RESID 196 (K): CA 56.146 56.146 57.781 -1.635 RESID 196 (K): CB 33.482 33.482 32.307 1.175 RESID 196 (K): H 9.193 9.193 8.155 1.038 RESID 197 (G): N 108.873 108.873 108.655 0.218 RESID 197 (G): C 175.457 175.457 173.010 2.447 RESID 197 (G): CA 45.187 45.187 45.414 -0.227 RESID 197 (G): H 7.456 7.456 7.824 -0.368 RESID 198 (D): N 127.134 127.134 117.345 9.789 RESID 198 (D): HA 5.128 5.128 4.943 0.185 RESID 198 (D): C 175.202 175.202 174.297 0.905 RESID 198 (D): CA 55.502 55.502 54.153 1.349 RESID 198 (D): CB 41.519 41.519 42.126 -0.607 RESID 198 (D): H 8.860 8.860 8.135 0.725 RESID 199 (H): N 119.757 119.757 121.923 -2.166 RESID 199 (H): HA 4.730 4.730 4.869 -0.139 RESID 199 (H): C 171.030 171.030 172.451 -1.421 RESID 199 (H): CA 55.924 55.924 56.433 -0.509 RESID 199 (H): CB 29.531 29.531 32.755 -3.224 RESID 199 (H): H 8.507 8.507 8.244 0.263 RESID 200 (V): N 119.858 119.858 121.049 -1.191 RESID 200 (V): HA 4.785 4.785 4.523 0.262 RESID 200 (V): C 175.163 175.163 173.053 2.110 RESID 200 (V): CA 60.291 60.291 60.191 0.100 RESID 200 (V): CB 34.530 34.530 34.490 0.040 RESID 200 (V): H 8.705 8.705 7.858 0.847 RESID 201 (K): N 125.858 125.858 127.961 -2.103 RESID 201 (K): HA 4.414 4.414 4.524 -0.110 RESID 201 (K): C 173.985 173.985 174.136 -0.151 RESID 201 (K): CA 55.461 55.461 53.844 1.617 RESID 201 (K): CB 38.261 38.261 36.141 2.120 RESID 201 (K): H 8.653 8.653 8.786 -0.133 RESID 202 (H): N 118.633 118.633 122.748 -4.115 RESID 202 (H): HA 5.677 5.677 5.348 0.329 RESID 202 (H): C 174.457 174.457 174.916 -0.459 RESID 202 (H): CA 54.413 54.413 54.450 -0.037 RESID 202 (H): CB 34.245 34.245 31.184 3.061 RESID 202 (H): H 8.506 8.506 8.455 0.051 RESID 203 (Y): N 122.086 122.086 125.587 -3.501 RESID 203 (Y): HA 4.954 4.954 4.536 0.418 RESID 203 (Y): C 175.117 175.117 175.630 -0.513 RESID 203 (Y): CA 56.986 56.986 56.280 0.706 RESID 203 (Y): CB 41.477 41.477 39.372 2.105 RESID 203 (Y): H 9.882 9.882 8.650 1.232 RESID 204 (K): N 125.076 125.076 125.048 0.028 RESID 204 (K): HA 4.538 4.538 4.310 0.228 RESID 204 (K): C 175.565 175.565 175.783 -0.218 RESID 204 (K): CA 56.260 56.260 55.909 0.351 RESID 204 (K): CB 32.482 32.482 31.576 0.906 RESID 204 (K): H 9.643 9.643 8.798 0.845 RESID 205 (I): N 127.477 127.477 126.428 1.049 RESID 205 (I): HA 4.400 4.400 3.986 0.414 RESID 205 (I): C 175.288 175.288 174.838 0.450 RESID 205 (I): CA 60.355 60.355 60.256 0.099 RESID 205 (I): CB 39.420 39.420 39.484 -0.064 RESID 205 (I): H 9.119 9.119 7.570 1.549 RESID 206 (R): N 126.517 126.517 125.412 1.105 RESID 206 (R): HA 4.619 4.619 4.581 0.038 RESID 206 (R): C 173.595 173.595 174.583 -0.988 RESID 206 (R): CA 54.119 54.119 53.772 0.347 RESID 206 (R): CB 33.001 33.001 34.098 -1.097 RESID 206 (R): H 8.165 8.165 8.096 0.069 RESID 207 (K): N 119.528 119.528 123.683 -4.155 RESID 207 (K): HA 4.922 4.922 4.499 0.423 RESID 207 (K): C 177.308 177.308 176.288 1.020 RESID 207 (K): CA 54.149 54.149 55.857 -1.708 RESID 207 (K): CB 35.274 35.274 32.972 2.302 RESID 207 (K): H 8.464 8.464 8.525 -0.061 RESID 208 (L): N 129.722 129.722 126.300 3.422 RESID 208 (L): HA 4.435 4.435 4.484 -0.049 RESID 208 (L): C 178.250 178.250 178.239 0.011 RESID 208 (L): CA 54.456 54.456 54.439 0.017 RESID 208 (L): CB 43.001 43.001 43.230 -0.229 RESID 208 (L): H 8.645 8.645 8.666 -0.021 RESID 209 (D): N 124.604 124.604 122.403 2.201 RESID 209 (D): HA 4.272 4.272 4.386 -0.114 RESID 209 (D): C 176.929 176.929 176.414 0.515 RESID 209 (D): CA 56.874 56.874 56.465 0.409 RESID 209 (D): CB 40.172 40.172 40.969 -0.797 RESID 209 (D): H 8.824 8.824 8.848 -0.024 RESID 210 (N): N 116.327 116.327 113.956 2.371 RESID 210 (N): HA 4.643 4.643 4.625 0.018 RESID 210 (N): C 174.877 174.877 175.551 -0.674 RESID 210 (N): CA 52.879 52.879 52.628 0.251 RESID 210 (N): CB 37.939 37.939 38.195 -0.256 RESID 210 (N): H 8.341 8.341 7.996 0.345 RESID 211 (G): N 107.738 107.738 106.428 1.310 RESID 211 (G): C 172.971 172.971 174.672 -1.701 RESID 211 (G): CA 45.442 45.442 44.590 0.852 RESID 211 (G): H 7.485 7.485 8.029 -0.544 RESID 212 (G): N 109.568 109.568 107.527 2.041 RESID 212 (G): C 173.174 173.174 172.234 0.940 RESID 212 (G): CA 44.363 44.363 43.748 0.615 RESID 212 (G): H 8.177 8.177 7.721 0.456 RESID 213 (Y): N 117.910 117.910 115.901 2.009 RESID 213 (Y): HA 5.575 5.575 5.650 -0.075 RESID 213 (Y): C 177.165 177.165 174.795 2.370 RESID 213 (Y): CA 57.685 57.685 56.858 0.827 RESID 213 (Y): CB 41.612 41.612 43.152 -1.540 RESID 213 (Y): H 9.351 9.351 8.949 0.402 RESID 214 (Y): N 116.298 116.298 116.464 -0.166 RESID 214 (Y): HA 5.245 5.245 5.240 0.005 RESID 214 (Y): C 172.594 172.594 173.871 -1.277 RESID 214 (Y): CA 57.892 57.892 56.434 1.458 RESID 214 (Y): CB 41.156 41.156 40.306 0.850 RESID 214 (Y): H 9.170 9.170 8.700 0.470 RESID 215 (I): N 120.631 120.631 122.258 -1.627 RESID 215 (I): HA 4.463 4.463 4.109 0.354 RESID 215 (I): C 176.853 176.853 176.579 0.274 RESID 215 (I): CA 63.389 63.389 62.346 1.042 RESID 215 (I): CB 40.382 40.382 38.844 1.538 RESID 215 (I): H 9.794 9.794 9.044 0.750 RESID 216 (T): N 114.647 114.647 112.937 1.710 RESID 216 (T): HA 5.135 5.135 4.749 0.386 RESID 216 (T): CA 58.086 58.086 59.692 -1.606 RESID 216 (T): CB 69.977 69.977 70.180 -0.203 RESID 216 (T): H 8.851 8.851 7.668 1.183 RESID 217 (T): HA 3.337 3.337 4.306 -0.969 RESID 217 (T): C 175.574 175.574 175.702 -0.128 RESID 217 (T): CA 64.861 64.861 63.757 1.104 RESID 217 (T): CB 68.837 68.837 68.859 -0.022 RESID 218 (R): N 118.089 118.089 119.953 -1.864 RESID 218 (R): HA 4.099 4.099 4.347 -0.248 RESID 218 (R): C 175.508 175.508 175.144 0.364 RESID 218 (R): CA 57.080 57.080 54.880 2.200 RESID 218 (R): CB 30.414 30.414 30.244 0.170 RESID 218 (R): H 7.845 7.845 7.638 0.207 RESID 219 (A): N 124.301 124.301 122.668 1.633 RESID 219 (A): HA 4.329 4.329 4.263 0.066 RESID 219 (A): C 172.715 172.715 174.805 -2.090 RESID 219 (A): CA 51.826 51.826 52.190 -0.364 RESID 219 (A): CB 19.726 19.726 20.125 -0.399 RESID 219 (A): H 7.795 7.795 7.147 0.648 RESID 220 (Q): N 119.702 119.702 119.307 0.395 RESID 220 (Q): HA 5.053 5.053 5.098 -0.045 RESID 220 (Q): C 175.431 175.431 173.598 1.833 RESID 220 (Q): CA 53.347 53.347 53.877 -0.530 RESID 220 (Q): CB 31.406 31.406 31.437 -0.031 RESID 220 (Q): H 7.785 7.785 7.599 0.186 RESID 221 (F): N 118.122 118.122 120.721 -2.599 RESID 221 (F): HA 4.890 4.890 4.951 -0.061 RESID 221 (F): C 175.854 175.854 175.375 0.479 RESID 221 (F): CA 57.106 57.106 56.334 0.772 RESID 221 (F): CB 44.030 44.030 43.420 0.610 RESID 221 (F): H 9.237 9.237 9.022 0.215 RESID 222 (E): N 122.100 122.100 118.770 3.330 RESID 222 (E): HA 4.221 4.221 4.459 -0.238 RESID 222 (E): C 176.880 176.880 176.594 0.286 RESID 222 (E): CA 59.536 59.536 56.921 2.615 RESID 222 (E): CB 30.727 30.727 30.587 0.140 RESID 222 (E): H 9.104 9.104 8.789 0.315 RESID 223 (T): N 101.818 101.818 109.218 -7.400 RESID 223 (T): HA 4.924 4.924 4.792 0.132 RESID 223 (T): C 174.750 174.750 174.636 0.114 RESID 223 (T): CA 58.343 58.343 59.136 -0.793 RESID 223 (T): CB 73.230 73.230 72.150 1.080 RESID 223 (T): H 7.345 7.345 7.561 -0.216 RESID 224 (L): N 121.049 121.049 123.517 -2.468 RESID 224 (L): HA 3.641 3.641 3.846 -0.205 RESID 224 (L): C 178.340 178.340 178.676 -0.336 RESID 224 (L): CA 57.040 57.040 58.264 -1.224 RESID 224 (L): CB 41.998 41.998 40.858 1.140 RESID 224 (L): H 8.740 8.740 8.801 -0.061 RESID 225 (Q): N 118.131 118.131 118.326 -0.195 RESID 225 (Q): HA 3.967 3.967 3.267 0.700 RESID 225 (Q): C 178.196 178.196 177.993 0.203 RESID 225 (Q): CA 59.804 59.804 58.957 0.847 RESID 225 (Q): CB 27.997 27.997 28.396 -0.399 RESID 225 (Q): H 8.762 8.762 8.444 0.318 RESID 226 (Q): N 119.113 119.113 117.632 1.481 RESID 226 (Q): HA 3.963 3.963 3.988 -0.025 RESID 226 (Q): C 177.938 177.938 178.349 -0.411 RESID 226 (Q): CA 58.794 58.794 58.253 0.541 RESID 226 (Q): CB 29.488 29.488 28.411 1.077 RESID 226 (Q): H 7.876 7.876 8.039 -0.163 RESID 227 (L): N 123.782 123.782 121.508 2.274 RESID 227 (L): HA 2.130 2.130 2.322 -0.192 RESID 227 (L): C 177.375 177.375 178.333 -0.958 RESID 227 (L): CA 59.200 59.200 57.283 1.917 RESID 227 (L): CB 41.624 41.624 41.649 -0.025 RESID 227 (L): H 7.029 7.029 7.118 -0.089 RESID 228 (V): N 119.694 119.694 118.822 0.872 RESID 228 (V): HA 2.766 2.766 3.180 -0.414 RESID 228 (V): C 178.577 178.577 178.094 0.483 RESID 228 (V): CA 66.455 66.455 66.357 0.098 RESID 228 (V): CB 31.304 31.304 31.260 0.044 RESID 228 (V): H 7.972 7.972 7.693 0.279 RESID 229 (Q): N 119.975 119.975 116.849 3.126 RESID 229 (Q): HA 3.736 3.736 3.893 -0.157 RESID 229 (Q): C 178.367 178.367 178.214 0.153 RESID 229 (Q): CA 59.162 59.162 58.481 0.681 RESID 229 (Q): CB 28.056 28.056 27.916 0.140 RESID 229 (Q): H 8.106 8.106 7.921 0.185 RESID 230 (H): N 118.594 118.594 120.457 -1.863 RESID 230 (H): HA 4.007 4.007 4.276 -0.269 RESID 230 (H): C 177.663 177.663 177.481 0.182 RESID 230 (H): CA 60.239 60.239 59.096 1.143 RESID 230 (H): CB 30.642 30.642 30.000 0.642 RESID 230 (H): H 7.629 7.629 7.493 0.136 RESID 231 (Y): N 114.527 114.527 118.385 -3.858 RESID 231 (Y): HA 4.877 4.877 5.159 -0.282 RESID 231 (Y): C 175.464 175.464 178.319 -2.855 RESID 231 (Y): CA 60.105 60.105 59.832 0.273 RESID 231 (Y): CB 37.523 37.523 38.162 -0.639 RESID 231 (Y): H 7.451 7.451 7.967 -0.516 RESID 232 (S): N 114.292 114.292 115.357 -1.065 RESID 232 (S): HA 4.834 4.834 4.293 0.541 RESID 232 (S): C 175.106 175.106 176.156 -1.050 RESID 232 (S): CA 59.868 59.868 60.593 -0.725 RESID 232 (S): CB 63.342 63.342 62.536 0.806 RESID 232 (S): H 7.613 7.613 8.340 -0.727 RESID 233 (E): N 121.606 121.606 119.519 2.087 RESID 233 (E): HA 4.162 4.162 4.174 -0.012 RESID 233 (E): C 176.709 176.709 177.097 -0.388 RESID 233 (E): CA 57.553 57.553 58.837 -1.284 RESID 233 (E): CB 30.558 30.558 30.463 0.095 RESID 233 (E): H 7.257 7.257 7.545 -0.288 RESID 234 (R): N 115.876 115.876 115.519 0.357 RESID 234 (R): HA 4.222 4.222 4.574 -0.352 RESID 234 (R): C 172.677 172.677 173.661 -0.984 RESID 234 (R): CA 54.614 54.614 54.578 0.036 RESID 234 (R): CB 31.710 31.710 32.381 -0.671 RESID 234 (R): H 7.551 7.551 7.628 -0.077 RESID 235 (A): N 121.840 121.840 121.823 0.017 RESID 235 (A): HA 3.863 3.863 4.729 -0.866 RESID 235 (A): C 177.987 177.987 176.788 1.199 RESID 235 (A): CA 54.768 54.768 51.602 3.166 RESID 235 (A): CB 18.026 18.026 19.453 -1.427 RESID 235 (A): H 8.388 8.388 8.604 -0.216 RESID 236 (A): N 115.506 115.506 125.996 -10.490 RESID 236 (A): HA 3.977 3.977 4.457 -0.480 RESID 236 (A): C 176.713 176.713 177.241 -0.528 RESID 236 (A): CA 52.520 52.520 51.185 1.335 RESID 236 (A): CB 18.739 18.739 18.704 0.035 RESID 236 (A): H 8.231 8.231 8.980 -0.749 RESID 237 (G): N 105.045 105.045 106.110 -1.065 RESID 237 (G): C 175.737 175.737 173.348 2.389 RESID 237 (G): CA 45.199 45.199 44.707 0.492 RESID 237 (G): H 8.229 8.229 7.793 0.436 RESID 238 (L): N 119.594 119.594 119.695 -0.101 RESID 238 (L): HA 4.104 4.104 4.491 -0.387 RESID 238 (L): C 176.522 176.522 176.616 -0.094 RESID 238 (L): CA 54.433 54.433 52.783 1.650 RESID 238 (L): CB 42.327 42.327 44.462 -2.135 RESID 238 (L): H 8.053 8.053 7.730 0.323 RESID 239 (C): N 117.044 117.044 120.093 -3.049 RESID 239 (C): HA 4.239 4.239 4.341 -0.102 RESID 239 (C): C 173.217 173.217 174.742 -1.525 RESID 239 (C): CA 58.368 58.368 60.029 -1.661 RESID 239 (C): CB 28.708 28.708 28.171 0.537 RESID 239 (C): H 7.375 7.375 9.008 -1.633 RESID 240 (C): N 114.944 114.944 118.702 -3.758 RESID 240 (C): HA 4.441 4.441 4.637 -0.196 RESID 240 (C): C 170.418 170.418 173.617 -3.199 RESID 240 (C): CA 56.236 56.236 57.725 -1.489 RESID 240 (C): CB 29.369 29.369 30.677 -1.308 RESID 240 (C): H 7.346 7.346 7.737 -0.391 RESID 241 (R): N 117.257 117.257 122.962 -5.705 RESID 241 (R): HA 4.058 4.058 4.410 -0.352 RESID 241 (R): C 174.896 174.896 174.866 0.030 RESID 241 (R): CA 56.031 56.031 55.282 0.749 RESID 241 (R): CB 31.439 31.439 31.022 0.417 RESID 241 (R): H 7.880 7.880 8.395 -0.515 RESID 242 (L): N 120.246 120.246 122.760 -2.514 RESID 242 (L): HA 3.902 3.902 4.830 -0.928 RESID 242 (L): C 176.637 176.637 176.851 -0.214 RESID 242 (L): CA 54.528 54.528 53.183 1.345 RESID 242 (L): CB 38.338 38.338 40.213 -1.875 RESID 242 (L): H 7.667 7.667 9.085 -1.418 RESID 243 (V): N 123.817 123.817 118.356 5.461 RESID 243 (V): HA 3.936 3.936 4.508 -0.572 RESID 243 (V): CA 64.709 64.709 63.536 1.173 RESID 243 (V): CB 34.113 34.113 31.695 2.418 RESID 243 (V): H 8.345 8.345 7.747 0.598 RESID 244 (V): HA 4.922 4.922 4.763 0.159 RESID 244 (V): CA 58.000 58.000 58.593 -0.593 RESID 244 (V): CB 34.925 34.925 33.485 1.440 RESID 245 (P): HA 3.859 3.859 4.959 -1.100 RESID 245 (P): C 176.361 176.361 175.934 0.427 RESID 245 (P): CA 61.513 61.513 61.600 -0.087 RESID 245 (P): CB 32.193 32.193 33.083 -0.890 RESID 246 (C): N 123.122 123.122 120.050 3.072 RESID 246 (C): HA 3.788 3.788 4.441 -0.653 RESID 246 (C): C 172.963 172.963 174.676 -1.713 RESID 246 (C): CA 60.225 60.225 59.286 0.938 RESID 246 (C): CB 27.792 27.792 25.691 2.101 RESID 246 (C): H 8.277 8.277 8.322 -0.045 RESID 247 (H): N 125.838 125.838 121.593 4.245 RESID 247 (H): HA 4.623 4.623 4.910 -0.287 RESID 247 (H): C 174.280 174.280 173.405 0.875 RESID 247 (H): CA 56.225 56.225 54.706 1.518 RESID 247 (H): CB 29.394 29.394 31.536 -2.142 RESID 247 (H): H 8.367 8.367 8.433 -0.066 N HA C CA CB H RESID 151 (F): 6.543 0.113 -0.524 -0.077 1.085 1.376 RESID 152 (G): -2.361 ----- 1.510 2.758 ----- -1.692 RESID 153 (K): 6.091 -0.278 -1.313 0.951 -0.923 0.438 RESID 154 (L): 7.920 -0.453 0.358 1.021 -0.206 -0.368 RESID 155 (G): 7.282 ----- -2.038 -1.213 ----- 0.638 RESID 156 (R): 0.246 -0.727 -0.115 2.095 0.769 0.180 RESID 157 (K): -1.202 -0.297 1.348 0.577 -0.621 0.484 RESID 158 (D): 1.016 -0.073 0.135 0.021 -0.101 -0.400 RESID 159 (A): 0.653 -0.513 -0.057 0.371 -0.279 0.414 RESID 160 (E): -2.478 -0.187 -1.872 1.544 -1.282 0.172 RESID 161 (R): -0.783 -0.174 1.444 0.365 -0.018 -0.573 RESID 162 (Q): -1.180 -0.134 1.150 1.122 -0.333 0.091 RESID 163 (L): -2.747 -0.431 2.482 0.605 0.995 -0.244 RESID 164 (L): 2.916 -0.256 -2.196 0.775 -1.528 0.656 RESID 165 (S): -0.202 0.187 -1.768 -1.188 0.900 -0.496 RESID 166 (F): 5.195 -0.327 0.611 1.987 -0.402 1.444 RESID 167 (G): 6.787 ----- -0.351 0.041 ----- -0.093 RESID 168 (N): 0.230 0.337 ----- -2.284 0.538 -1.295 RESID 169 (P): ----- 0.009 0.870 -1.056 0.398 ----- RESID 170 (R): 4.094 -0.232 -0.727 1.957 0.463 0.151 RESID 171 (G): 2.614 ----- 1.174 0.939 ----- 0.770 RESID 172 (T): -0.331 0.623 0.796 0.302 -1.122 0.130 RESID 173 (F): -0.242 0.211 -0.715 0.337 2.000 0.354 RESID 174 (L): 0.840 0.287 0.242 -0.053 0.317 0.162 RESID 175 (I): -0.348 0.812 -2.839 0.817 1.693 0.587 RESID 176 (R): -2.539 0.285 0.892 -1.121 1.673 0.606 RESID 177 (E): 2.385 -0.423 0.098 2.888 -0.319 0.277 RESID 178 (S): -1.163 -0.065 2.487 -0.100 -0.939 -0.472 RESID 179 (E): 5.677 -0.021 0.928 -0.413 0.941 1.994 RESID 180 (T): -3.276 0.099 2.186 -0.532 1.920 -0.020 RESID 181 (T): 1.784 -0.062 0.070 0.230 -0.502 0.274 RESID 182 (K): 0.334 -0.270 0.265 1.043 -0.759 -0.060 RESID 183 (G): 3.325 ----- -0.272 0.226 ----- -0.004 RESID 184 (A): -0.750 -0.132 0.833 -0.690 -0.995 0.050 RESID 185 (Y): 5.847 0.213 1.073 0.280 2.424 1.035 RESID 186 (S): 2.393 0.402 -0.103 -0.272 -1.474 1.261 RESID 187 (L): 3.859 0.533 -0.295 -0.555 -0.223 1.340 RESID 188 (S): 3.968 0.165 -1.306 1.618 1.143 0.535 RESID 189 (I): 2.403 -0.235 0.367 1.435 1.565 0.430 RESID 190 (R): 3.645 0.029 -1.752 0.272 1.847 1.135 RESID 191 (D): 5.272 0.938 -0.014 -0.956 1.937 1.415 RESID 192 (W): 0.360 -0.175 -0.153 2.830 1.554 0.823 RESID 193 (D): 2.785 -0.879 -2.321 -1.245 2.809 -1.838 RESID 194 (D): -2.029 0.239 0.814 0.323 0.060 -0.665 RESID 195 (M): 3.104 -0.076 0.986 0.480 0.323 0.405 RESID 196 (K): -1.187 -0.322 0.574 -1.635 1.175 1.038 RESID 197 (G): 0.218 ----- 2.447 -0.227 ----- -0.368 RESID 198 (D): 9.789 0.185 0.905 1.349 -0.607 0.725 RESID 199 (H): -2.166 -0.139 -1.421 -0.509 -3.224 0.263 RESID 200 (V): -1.191 0.262 2.110 0.100 0.040 0.847 RESID 201 (K): -2.103 -0.110 -0.151 1.617 2.120 -0.133 RESID 202 (H): -4.115 0.329 -0.459 -0.037 3.061 0.051 RESID 203 (Y): -3.501 0.418 -0.513 0.706 2.105 1.232 RESID 204 (K): 0.028 0.228 -0.218 0.351 0.906 0.845 RESID 205 (I): 1.049 0.414 0.450 0.099 -0.064 1.549 RESID 206 (R): 1.105 0.038 -0.988 0.347 -1.097 0.069 RESID 207 (K): -4.155 0.423 1.020 -1.708 2.302 -0.061 RESID 208 (L): 3.422 -0.049 0.011 0.017 -0.229 -0.021 RESID 209 (D): 2.201 -0.114 0.515 0.409 -0.797 -0.024 RESID 210 (N): 2.371 0.018 -0.674 0.251 -0.256 0.345 RESID 211 (G): 1.310 ----- -1.701 0.852 ----- -0.544 RESID 212 (G): 2.041 ----- 0.940 0.615 ----- 0.456 RESID 213 (Y): 2.009 -0.075 2.370 0.827 -1.540 0.402 RESID 214 (Y): -0.166 0.005 -1.277 1.458 0.850 0.470 RESID 215 (I): -1.627 0.354 0.274 1.042 1.538 0.750 RESID 216 (T): 1.710 0.386 ----- -1.606 -0.203 1.183 RESID 217 (T): ----- -0.969 -0.128 1.104 -0.022 ----- RESID 218 (R): -1.864 -0.248 0.364 2.200 0.170 0.207 RESID 219 (A): 1.633 0.066 -2.090 -0.364 -0.399 0.648 RESID 220 (Q): 0.395 -0.045 1.833 -0.530 -0.031 0.186 RESID 221 (F): -2.599 -0.061 0.479 0.772 0.610 0.215 RESID 222 (E): 3.330 -0.238 0.286 2.615 0.140 0.315 RESID 223 (T): -7.400 0.132 0.114 -0.793 1.080 -0.216 RESID 224 (L): -2.468 -0.205 -0.336 -1.224 1.140 -0.061 RESID 225 (Q): -0.195 0.700 0.203 0.847 -0.399 0.318 RESID 226 (Q): 1.481 -0.025 -0.411 0.541 1.077 -0.163 RESID 227 (L): 2.274 -0.192 -0.958 1.917 -0.025 -0.089 RESID 228 (V): 0.872 -0.414 0.483 0.098 0.044 0.279 RESID 229 (Q): 3.126 -0.157 0.153 0.681 0.140 0.185 RESID 230 (H): -1.863 -0.269 0.182 1.143 0.642 0.136 RESID 231 (Y): -3.858 -0.282 -2.855 0.273 -0.639 -0.516 RESID 232 (S): -1.065 0.541 -1.050 -0.725 0.806 -0.727 RESID 233 (E): 2.087 -0.012 -0.388 -1.284 0.095 -0.288 RESID 234 (R): 0.357 -0.352 -0.984 0.036 -0.671 -0.077 RESID 235 (A): 0.017 -0.866 1.199 3.166 -1.427 -0.216 RESID 236 (A): -10.490 -0.480 -0.528 1.335 0.035 -0.749 RESID 237 (G): -1.065 ----- 2.389 0.492 ----- 0.436 RESID 238 (L): -0.101 -0.387 -0.094 1.650 -2.135 0.323 RESID 239 (C): -3.049 -0.102 -1.525 -1.661 0.537 -1.633 RESID 240 (C): -3.758 -0.196 -3.199 -1.489 -1.308 -0.391 RESID 241 (R): -5.705 -0.352 0.030 0.749 0.417 -0.515 RESID 242 (L): -2.514 -0.928 -0.214 1.345 -1.875 -1.418 RESID 243 (V): 5.461 -0.572 ----- 1.173 2.418 0.598 RESID 244 (V): ----- 0.159 ----- -0.593 1.440 ----- RESID 245 (P): ----- -1.100 0.427 -0.087 -0.890 ----- RESID 246 (C): 3.072 -0.653 -1.713 0.938 2.101 -0.045 RESID 247 (H): 4.245 -0.287 0.875 1.518 -2.142 -0.066 DATA CS_STAT_INFO N RMS: 3.437 ppm Count: 94 Average Difference: -0.745 +/- 3.373 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 107 Average Difference: 0.042 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 94 Average Difference: 0.005 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 98 Average Difference: -0.412 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 89 Average Difference: -0.253 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 94 Average Difference: -0.176 +/- 0.700 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.155 4.805 RESID 150 (Y): HA 5.227 5.227 3.846 1.381 RESID 150 (Y): C 175.438 175.438 175.337 0.101 RESID 150 (Y): CA 58.736 58.736 57.327 1.409 RESID 150 (Y): CB 38.144 38.144 37.776 0.368 RESID 150 (Y): H 7.694 7.694 8.264 -0.570 RESID 151 (F): N 128.698 128.698 119.843 8.855 RESID 151 (F): HA 4.408 4.408 4.313 0.095 RESID 151 (F): C 175.543 175.543 175.713 -0.170 RESID 151 (F): CA 57.419 57.419 56.946 0.473 RESID 151 (F): CB 40.339 40.339 39.272 1.067 RESID 151 (F): H 9.252 9.252 7.699 1.553 RESID 152 (G): N 104.455 104.455 107.636 -3.181 RESID 152 (G): C 173.958 173.958 172.715 1.243 RESID 152 (G): CA 47.545 47.545 44.562 2.983 RESID 152 (G): H 5.553 5.553 7.488 -1.935 RESID 153 (K): N 127.586 127.586 121.477 6.109 RESID 153 (K): HA 4.209 4.209 4.602 -0.393 RESID 153 (K): C 174.488 174.488 175.634 -1.146 RESID 153 (K): CA 56.995 56.995 55.703 1.292 RESID 153 (K): CB 31.149 31.149 32.102 -0.953 RESID 153 (K): H 8.704 8.704 8.278 0.426 RESID 154 (L): N 128.976 128.976 120.296 8.680 RESID 154 (L): HA 4.400 4.400 4.748 -0.348 RESID 154 (L): C 175.738 175.738 175.030 0.708 RESID 154 (L): CA 54.836 54.836 54.473 0.363 RESID 154 (L): CB 44.584 44.584 44.491 0.093 RESID 154 (L): H 7.599 7.599 7.830 -0.231 RESID 155 (G): N 114.557 114.557 106.333 8.224 RESID 155 (G): C 173.229 173.229 175.379 -2.150 RESID 155 (G): CA 44.951 44.951 46.144 -1.192 RESID 155 (G): H 9.117 9.117 8.588 0.529 RESID 156 (R): N 121.869 121.869 121.381 0.488 RESID 156 (R): HA 3.441 3.441 4.250 -0.809 RESID 156 (R): C 177.951 177.951 178.455 -0.504 RESID 156 (R): CA 60.646 60.646 57.980 2.666 RESID 156 (R): CB 31.081 31.081 29.753 1.327 RESID 156 (R): H 8.583 8.583 8.502 0.081 RESID 157 (K): N 118.128 118.128 119.581 -1.453 RESID 157 (K): HA 3.952 3.952 4.271 -0.319 RESID 157 (K): C 179.835 179.835 178.391 1.444 RESID 157 (K): CA 59.567 59.567 59.762 -0.195 RESID 157 (K): CB 31.338 31.338 31.758 -0.420 RESID 157 (K): H 8.716 8.716 8.303 0.413 RESID 158 (D): N 120.485 120.485 120.341 0.144 RESID 158 (D): HA 4.416 4.416 4.455 -0.039 RESID 158 (D): C 178.566 178.566 178.605 -0.039 RESID 158 (D): CA 57.221 57.221 57.850 -0.629 RESID 158 (D): CB 40.631 40.631 40.177 0.454 RESID 158 (D): H 8.121 8.121 8.570 -0.449 RESID 159 (A): N 122.311 122.311 121.413 0.898 RESID 159 (A): HA 3.771 3.771 4.292 -0.521 RESID 159 (A): C 179.212 179.212 179.356 -0.144 RESID 159 (A): CA 55.347 55.347 54.950 0.397 RESID 159 (A): CB 18.347 18.347 18.442 -0.094 RESID 159 (A): H 8.555 8.555 8.216 0.339 RESID 160 (E): N 115.994 115.994 118.450 -2.456 RESID 160 (E): HA 3.768 3.768 3.949 -0.181 RESID 160 (E): C 177.305 177.305 179.087 -1.782 RESID 160 (E): CA 60.672 60.672 59.294 1.378 RESID 160 (E): CB 28.416 28.416 29.741 -1.325 RESID 160 (E): H 8.300 8.300 7.934 0.366 RESID 161 (R): N 117.450 117.450 118.243 -0.793 RESID 161 (R): HA 3.876 3.876 3.973 -0.097 RESID 161 (R): C 179.290 179.290 178.035 1.255 RESID 161 (R): CA 59.310 59.310 58.965 0.345 RESID 161 (R): CB 29.982 29.982 30.049 -0.067 RESID 161 (R): H 7.784 7.784 8.290 -0.506 RESID 162 (Q): N 117.113 117.113 117.100 0.013 RESID 162 (Q): HA 3.867 3.867 4.023 -0.156 RESID 162 (Q): C 179.546 179.546 177.745 1.801 RESID 162 (Q): CA 59.001 59.001 57.476 1.525 RESID 162 (Q): CB 28.535 28.535 28.675 -0.140 RESID 162 (Q): H 7.816 7.816 7.649 0.167 RESID 163 (L): N 119.516 119.516 120.742 -1.226 RESID 163 (L): HA 3.820 3.820 4.332 -0.512 RESID 163 (L): C 179.443 179.443 177.218 2.225 RESID 163 (L): CA 57.973 57.973 56.613 1.360 RESID 163 (L): CB 43.303 43.303 42.342 0.961 RESID 163 (L): H 8.251 8.251 7.711 0.540 RESID 164 (L): N 117.732 117.732 115.930 1.802 RESID 164 (L): HA 4.204 4.204 4.683 -0.479 RESID 164 (L): C 175.694 175.694 178.029 -2.335 RESID 164 (L): CA 55.596 55.596 54.633 0.963 RESID 164 (L): CB 39.922 39.922 41.739 -1.817 RESID 164 (L): H 8.065 8.065 7.407 0.658 RESID 165 (S): N 116.327 116.327 116.132 0.195 RESID 165 (S): HA 4.306 4.306 4.131 0.175 RESID 165 (S): C 173.599 173.599 175.236 -1.637 RESID 165 (S): CA 59.789 59.789 60.776 -0.987 RESID 165 (S): CB 64.024 64.024 62.863 1.161 RESID 165 (S): H 7.044 7.044 7.261 -0.216 RESID 166 (F): N 123.590 123.590 118.828 4.762 RESID 166 (F): HA 4.322 4.322 4.678 -0.356 RESID 166 (F): C 176.883 176.883 176.821 0.062 RESID 166 (F): CA 59.921 59.921 58.024 1.897 RESID 166 (F): CB 39.126 39.126 39.475 -0.349 RESID 166 (F): H 8.551 8.551 6.998 1.553 RESID 167 (G): N 113.780 113.780 105.968 7.812 RESID 167 (G): C 174.067 174.067 174.013 0.054 RESID 167 (G): CA 44.712 44.712 45.058 -0.346 RESID 167 (G): H 8.274 8.274 8.549 -0.275 RESID 168 (N): N 119.981 119.981 118.752 1.229 RESID 168 (N): HA 5.072 5.072 4.913 0.159 RESID 168 (N): CA 50.267 50.267 51.384 -1.117 RESID 168 (N): CB 38.625 38.625 38.274 0.351 RESID 168 (N): H 6.968 6.968 8.401 -1.433 RESID 169 (P): HA 4.495 4.495 4.629 -0.134 RESID 169 (P): C 177.812 177.812 176.683 1.129 RESID 169 (P): CA 61.606 61.606 62.486 -0.880 RESID 169 (P): CB 33.212 33.212 33.059 0.154 RESID 170 (R): N 123.256 123.256 119.892 3.364 RESID 170 (R): HA 3.827 3.827 4.059 -0.232 RESID 170 (R): C 176.996 176.996 177.289 -0.293 RESID 170 (R): CA 58.878 58.878 57.197 1.681 RESID 170 (R): CB 29.917 29.917 29.456 0.461 RESID 170 (R): H 8.706 8.706 8.471 0.235 RESID 171 (G): N 114.429 114.429 110.773 3.656 RESID 171 (G): C 176.003 176.003 174.628 1.375 RESID 171 (G): CA 45.797 45.797 44.696 1.101 RESID 171 (G): H 9.521 9.521 8.786 0.735 RESID 172 (T): N 120.873 120.873 121.396 -0.523 RESID 172 (T): HA 5.278 5.278 4.199 1.079 RESID 172 (T): C 174.172 174.172 173.203 0.969 RESID 172 (T): CA 64.712 64.712 64.653 0.059 RESID 172 (T): CB 67.854 67.854 68.850 -0.997 RESID 172 (T): H 7.842 7.842 7.616 0.226 RESID 173 (F): N 122.731 122.731 124.146 -1.415 RESID 173 (F): HA 6.031 6.031 5.768 0.263 RESID 173 (F): C 172.323 172.323 172.995 -0.672 RESID 173 (F): CA 55.355 55.355 55.180 0.175 RESID 173 (F): CB 44.674 44.674 43.130 1.544 RESID 173 (F): H 8.322 8.322 7.521 0.801 RESID 174 (L): N 114.345 114.345 114.061 0.284 RESID 174 (L): HA 4.789 4.789 4.752 0.037 RESID 174 (L): C 174.904 174.904 174.781 0.123 RESID 174 (L): CA 54.643 54.643 54.482 0.161 RESID 174 (L): CB 45.523 45.523 45.258 0.265 RESID 174 (L): H 8.963 8.963 8.984 -0.021 RESID 175 (I): N 119.920 119.920 119.950 -0.030 RESID 175 (I): HA 5.622 5.622 4.925 0.697 RESID 175 (I): C 172.685 172.685 175.225 -2.540 RESID 175 (I): CA 60.470 60.470 59.732 0.738 RESID 175 (I): CB 40.167 40.167 38.858 1.309 RESID 175 (I): H 9.366 9.366 8.870 0.496 RESID 176 (R): N 124.071 124.071 126.705 -2.634 RESID 176 (R): HA 5.195 5.195 4.830 0.365 RESID 176 (R): C 175.314 175.314 174.288 1.026 RESID 176 (R): CA 52.515 52.515 53.792 -1.277 RESID 176 (R): CB 34.349 34.349 32.527 1.822 RESID 176 (R): H 9.102 9.102 8.878 0.224 RESID 177 (E): N 121.893 121.893 122.526 -0.633 RESID 177 (E): HA 4.198 4.198 4.431 -0.233 RESID 177 (E): C 176.503 176.503 176.033 0.470 RESID 177 (E): CA 58.251 58.251 55.996 2.255 RESID 177 (E): CB 30.408 30.408 30.748 -0.340 RESID 177 (E): H 8.838 8.838 8.597 0.241 RESID 178 (S): N 115.898 115.898 117.032 -1.134 RESID 178 (S): HA 4.688 4.688 4.444 0.244 RESID 178 (S): C 176.500 176.500 175.308 1.192 RESID 178 (S): CA 57.187 57.187 57.888 -0.701 RESID 178 (S): CB 63.865 63.865 64.009 -0.144 RESID 178 (S): H 7.847 7.847 8.365 -0.518 RESID 179 (E): N 131.171 131.171 126.413 4.758 RESID 179 (E): HA 4.197 4.197 4.436 -0.239 RESID 179 (E): C 178.436 178.436 176.961 1.475 RESID 179 (E): CA 58.352 58.352 57.573 0.779 RESID 179 (E): CB 31.059 31.059 29.959 1.100 RESID 179 (E): H 10.901 10.901 8.876 2.025 RESID 180 (T): N 109.814 109.814 113.351 -3.537 RESID 180 (T): HA 4.239 4.239 4.482 -0.243 RESID 180 (T): C 175.768 175.768 173.199 2.569 RESID 180 (T): CA 63.440 63.440 62.200 1.240 RESID 180 (T): CB 70.734 70.734 69.879 0.855 RESID 180 (T): H 8.271 8.271 7.509 0.762 RESID 181 (T): N 119.865 119.865 118.698 1.167 RESID 181 (T): HA 4.389 4.389 4.520 -0.131 RESID 181 (T): C 173.086 173.086 173.003 0.083 RESID 181 (T): CA 61.269 61.269 61.520 -0.251 RESID 181 (T): CB 70.122 70.122 70.793 -0.671 RESID 181 (T): H 7.822 7.822 7.647 0.175 RESID 182 (K): N 128.057 128.057 127.542 0.515 RESID 182 (K): HA 4.115 4.115 4.420 -0.305 RESID 182 (K): C 178.198 178.198 177.742 0.456 RESID 182 (K): CA 57.662 57.662 56.542 1.120 RESID 182 (K): CB 31.598 31.598 32.311 -0.713 RESID 182 (K): H 8.541 8.541 8.474 0.067 RESID 183 (G): N 114.078 114.078 110.184 3.894 RESID 183 (G): C 173.097 173.097 173.868 -0.771 RESID 183 (G): CA 45.460 45.460 45.127 0.333 RESID 183 (G): H 8.795 8.795 8.797 -0.002 RESID 184 (A): N 121.093 121.093 122.198 -1.105 RESID 184 (A): HA 4.915 4.915 5.004 -0.089 RESID 184 (A): C 176.073 176.073 175.170 0.903 RESID 184 (A): CA 49.746 49.746 50.431 -0.686 RESID 184 (A): CB 20.172 20.172 21.188 -1.016 RESID 184 (A): H 7.564 7.564 7.466 0.098 RESID 185 (Y): N 117.702 117.702 115.748 1.954 RESID 185 (Y): HA 5.180 5.180 4.827 0.353 RESID 185 (Y): C 174.304 174.304 173.142 1.162 RESID 185 (Y): CA 57.031 57.031 56.836 0.195 RESID 185 (Y): CB 42.523 42.523 40.191 2.332 RESID 185 (Y): H 8.936 8.936 7.855 1.081 RESID 186 (S): N 116.540 116.540 114.374 2.166 RESID 186 (S): HA 5.628 5.628 5.423 0.205 RESID 186 (S): C 172.810 172.810 172.918 -0.108 RESID 186 (S): CA 56.897 56.897 57.339 -0.442 RESID 186 (S): CB 65.317 65.317 66.538 -1.221 RESID 186 (S): H 9.777 9.777 9.032 0.745 RESID 187 (L): N 129.614 129.614 126.601 3.013 RESID 187 (L): HA 5.265 5.265 4.930 0.335 RESID 187 (L): C 174.969 174.969 175.336 -0.367 RESID 187 (L): CA 53.688 53.688 54.195 -0.507 RESID 187 (L): CB 43.853 43.853 44.300 -0.447 RESID 187 (L): H 9.657 9.657 8.625 1.032 RESID 188 (S): N 126.012 126.012 121.869 4.143 RESID 188 (S): HA 5.325 5.325 5.438 -0.113 RESID 188 (S): C 172.258 172.258 173.658 -1.400 RESID 188 (S): CA 58.618 58.618 56.909 1.709 RESID 188 (S): CB 65.130 65.130 64.381 0.749 RESID 188 (S): H 9.166 9.166 8.928 0.238 RESID 189 (I): N 123.475 123.475 121.154 2.321 RESID 189 (I): HA 4.813 4.813 5.075 -0.262 RESID 189 (I): C 174.311 174.311 173.957 0.354 RESID 189 (I): CA 59.760 59.760 58.433 1.327 RESID 189 (I): CB 44.034 44.034 42.394 1.640 RESID 189 (I): H 9.047 9.047 8.347 0.700 RESID 190 (R): N 127.235 127.235 123.786 3.449 RESID 190 (R): HA 4.376 4.376 4.308 0.068 RESID 190 (R): C 172.691 172.691 174.459 -1.768 RESID 190 (R): CA 56.507 56.507 56.275 0.232 RESID 190 (R): CB 31.700 31.700 29.790 1.910 RESID 190 (R): H 9.005 9.005 7.846 1.159 RESID 191 (D): N 130.124 130.124 124.834 5.290 RESID 191 (D): HA 5.354 5.354 4.384 0.970 RESID 191 (D): C 174.454 174.454 174.693 -0.239 RESID 191 (D): CA 51.797 51.797 52.481 -0.684 RESID 191 (D): CB 45.171 45.171 43.230 1.941 RESID 191 (D): H 9.150 9.150 7.685 1.465 RESID 192 (W): N 120.960 120.960 121.376 -0.416 RESID 192 (W): HA 4.891 4.891 5.124 -0.233 RESID 192 (W): C 174.992 174.992 175.306 -0.314 RESID 192 (W): CA 57.815 57.815 55.129 2.686 RESID 192 (W): CB 33.061 33.061 32.125 0.936 RESID 192 (W): H 8.367 8.367 7.585 0.782 RESID 193 (D): N 122.767 122.767 120.686 2.081 RESID 193 (D): HA 3.870 3.870 4.851 -0.981 RESID 193 (D): C 173.852 173.852 176.134 -2.282 RESID 193 (D): CA 53.519 53.519 54.933 -1.414 RESID 193 (D): CB 43.310 43.310 40.895 2.415 RESID 193 (D): H 6.718 6.718 9.086 -2.368 RESID 194 (D): N 115.219 115.219 116.105 -0.886 RESID 194 (D): HA 3.850 3.850 3.689 0.161 RESID 194 (D): C 176.269 176.269 175.049 1.220 RESID 194 (D): CA 55.552 55.552 55.872 -0.320 RESID 194 (D): CB 40.575 40.575 40.370 0.205 RESID 194 (D): H 7.862 7.862 8.852 -0.990 RESID 195 (M): N 118.867 118.867 116.512 2.355 RESID 195 (M): HA 4.367 4.367 4.298 0.069 RESID 195 (M): C 177.608 177.608 176.865 0.743 RESID 195 (M): CA 56.737 56.737 57.236 -0.499 RESID 195 (M): CB 33.619 33.619 33.146 0.473 RESID 195 (M): H 8.164 8.164 8.026 0.138 RESID 196 (K): N 118.981 118.981 119.827 -0.846 RESID 196 (K): HA 4.076 4.076 4.196 -0.120 RESID 196 (K): C 177.446 177.446 177.087 0.359 RESID 196 (K): CA 56.146 56.146 56.266 -0.120 RESID 196 (K): CB 33.482 33.482 32.017 1.465 RESID 196 (K): H 9.193 9.193 8.033 1.160 RESID 197 (G): N 108.873 108.873 107.983 0.890 RESID 197 (G): C 175.457 175.457 172.628 2.829 RESID 197 (G): CA 45.187 45.187 45.042 0.145 RESID 197 (G): H 7.456 7.456 7.779 -0.323 RESID 198 (D): N 127.134 127.134 117.166 9.968 RESID 198 (D): HA 5.128 5.128 4.953 0.175 RESID 198 (D): C 175.202 175.202 173.864 1.338 RESID 198 (D): CA 55.502 55.502 54.303 1.199 RESID 198 (D): CB 41.519 41.519 42.243 -0.724 RESID 198 (D): H 8.860 8.860 8.006 0.854 RESID 199 (H): N 119.757 119.757 120.493 -0.736 RESID 199 (H): HA 4.730 4.730 4.706 0.024 RESID 199 (H): C 171.030 171.030 172.446 -1.416 RESID 199 (H): CA 55.924 55.924 55.472 0.452 RESID 199 (H): CB 29.531 29.531 33.198 -3.667 RESID 199 (H): H 8.507 8.507 8.142 0.365 RESID 200 (V): N 119.858 119.858 119.170 0.688 RESID 200 (V): HA 4.785 4.785 4.528 0.257 RESID 200 (V): C 175.163 175.163 173.144 2.019 RESID 200 (V): CA 60.291 60.291 60.292 -0.001 RESID 200 (V): CB 34.530 34.530 35.060 -0.530 RESID 200 (V): H 8.705 8.705 8.197 0.508 RESID 201 (K): N 125.858 125.858 125.967 -0.109 RESID 201 (K): HA 4.414 4.414 4.354 0.060 RESID 201 (K): C 173.985 173.985 174.034 -0.049 RESID 201 (K): CA 55.461 55.461 53.643 1.818 RESID 201 (K): CB 38.261 38.261 35.787 2.474 RESID 201 (K): H 8.653 8.653 8.321 0.332 RESID 202 (H): N 118.633 118.633 118.124 0.509 RESID 202 (H): HA 5.677 5.677 5.272 0.405 RESID 202 (H): C 174.457 174.457 174.758 -0.301 RESID 202 (H): CA 54.413 54.413 54.895 -0.482 RESID 202 (H): CB 34.245 34.245 31.773 2.472 RESID 202 (H): H 8.506 8.506 8.203 0.303 RESID 203 (Y): N 122.086 122.086 125.288 -3.202 RESID 203 (Y): HA 4.954 4.954 4.570 0.384 RESID 203 (Y): C 175.117 175.117 175.195 -0.078 RESID 203 (Y): CA 56.986 56.986 56.092 0.894 RESID 203 (Y): CB 41.477 41.477 39.024 2.453 RESID 203 (Y): H 9.882 9.882 8.892 0.990 RESID 204 (K): N 125.076 125.076 125.604 -0.528 RESID 204 (K): HA 4.538 4.538 4.389 0.149 RESID 204 (K): C 175.565 175.565 175.941 -0.376 RESID 204 (K): CA 56.260 56.260 55.910 0.350 RESID 204 (K): CB 32.482 32.482 31.934 0.548 RESID 204 (K): H 9.643 9.643 8.790 0.853 RESID 205 (I): N 127.477 127.477 126.717 0.760 RESID 205 (I): HA 4.400 4.400 4.050 0.350 RESID 205 (I): C 175.288 175.288 174.701 0.587 RESID 205 (I): CA 60.355 60.355 59.975 0.380 RESID 205 (I): CB 39.420 39.420 39.707 -0.287 RESID 205 (I): H 9.119 9.119 8.142 0.977 RESID 206 (R): N 126.517 126.517 125.277 1.240 RESID 206 (R): HA 4.619 4.619 4.593 0.026 RESID 206 (R): C 173.595 173.595 174.213 -0.618 RESID 206 (R): CA 54.119 54.119 53.936 0.183 RESID 206 (R): CB 33.001 33.001 33.100 -0.099 RESID 206 (R): H 8.165 8.165 7.914 0.251 RESID 207 (K): N 119.528 119.528 124.142 -4.614 RESID 207 (K): HA 4.922 4.922 4.612 0.310 RESID 207 (K): C 177.308 177.308 176.576 0.732 RESID 207 (K): CA 54.149 54.149 55.617 -1.468 RESID 207 (K): CB 35.274 35.274 32.827 2.447 RESID 207 (K): H 8.464 8.464 8.530 -0.066 RESID 208 (L): N 129.722 129.722 127.863 1.859 RESID 208 (L): HA 4.435 4.435 4.246 0.189 RESID 208 (L): C 178.250 178.250 178.249 0.001 RESID 208 (L): CA 54.456 54.456 55.407 -0.951 RESID 208 (L): CB 43.001 43.001 42.621 0.380 RESID 208 (L): H 8.645 8.645 8.702 -0.057 RESID 209 (D): N 124.604 124.604 122.234 2.370 RESID 209 (D): HA 4.272 4.272 4.473 -0.201 RESID 209 (D): C 176.929 176.929 176.513 0.416 RESID 209 (D): CA 56.874 56.874 56.518 0.356 RESID 209 (D): CB 40.172 40.172 40.741 -0.569 RESID 209 (D): H 8.824 8.824 8.770 0.054 RESID 210 (N): N 116.327 116.327 114.379 1.948 RESID 210 (N): HA 4.643 4.643 4.641 0.002 RESID 210 (N): C 174.877 174.877 175.261 -0.384 RESID 210 (N): CA 52.879 52.879 52.870 0.009 RESID 210 (N): CB 37.939 37.939 38.523 -0.584 RESID 210 (N): H 8.341 8.341 8.002 0.339 RESID 211 (G): N 107.738 107.738 107.056 0.682 RESID 211 (G): C 172.971 172.971 174.563 -1.592 RESID 211 (G): CA 45.442 45.442 44.833 0.609 RESID 211 (G): H 7.485 7.485 8.111 -0.626 RESID 212 (G): N 109.568 109.568 108.535 1.033 RESID 212 (G): C 173.174 173.174 172.617 0.557 RESID 212 (G): CA 44.363 44.363 44.038 0.325 RESID 212 (G): H 8.177 8.177 7.269 0.908 RESID 213 (Y): N 117.910 117.910 115.801 2.109 RESID 213 (Y): HA 5.575 5.575 5.525 0.050 RESID 213 (Y): C 177.165 177.165 174.790 2.375 RESID 213 (Y): CA 57.685 57.685 56.808 0.877 RESID 213 (Y): CB 41.612 41.612 42.837 -1.226 RESID 213 (Y): H 9.351 9.351 9.014 0.337 RESID 214 (Y): N 116.298 116.298 116.445 -0.147 RESID 214 (Y): HA 5.245 5.245 5.356 -0.111 RESID 214 (Y): C 172.594 172.594 173.919 -1.325 RESID 214 (Y): CA 57.892 57.892 56.283 1.609 RESID 214 (Y): CB 41.156 41.156 40.130 1.026 RESID 214 (Y): H 9.170 9.170 8.708 0.462 RESID 215 (I): N 120.631 120.631 122.004 -1.373 RESID 215 (I): HA 4.463 4.463 4.108 0.355 RESID 215 (I): C 176.853 176.853 176.063 0.790 RESID 215 (I): CA 63.389 63.389 62.094 1.295 RESID 215 (I): CB 40.382 40.382 38.588 1.794 RESID 215 (I): H 9.794 9.794 8.882 0.912 RESID 216 (T): N 114.647 114.647 113.490 1.157 RESID 216 (T): HA 5.135 5.135 4.570 0.565 RESID 216 (T): CA 58.086 58.086 60.585 -2.499 RESID 216 (T): CB 69.977 69.977 70.457 -0.480 RESID 216 (T): H 8.851 8.851 7.497 1.354 RESID 217 (T): HA 3.337 3.337 4.313 -0.976 RESID 217 (T): C 175.574 175.574 175.457 0.117 RESID 217 (T): CA 64.861 64.861 64.144 0.717 RESID 217 (T): CB 68.837 68.837 68.847 -0.010 RESID 218 (R): N 118.089 118.089 120.195 -2.106 RESID 218 (R): HA 4.099 4.099 4.303 -0.204 RESID 218 (R): C 175.508 175.508 175.204 0.304 RESID 218 (R): CA 57.080 57.080 55.867 1.213 RESID 218 (R): CB 30.414 30.414 30.591 -0.177 RESID 218 (R): H 7.845 7.845 7.507 0.338 RESID 219 (A): N 124.301 124.301 122.300 2.001 RESID 219 (A): HA 4.329 4.329 4.246 0.083 RESID 219 (A): C 172.715 172.715 174.649 -1.934 RESID 219 (A): CA 51.826 51.826 52.082 -0.256 RESID 219 (A): CB 19.726 19.726 20.328 -0.602 RESID 219 (A): H 7.795 7.795 7.301 0.494 RESID 220 (Q): N 119.702 119.702 118.886 0.816 RESID 220 (Q): HA 5.053 5.053 5.116 -0.063 RESID 220 (Q): C 175.431 175.431 173.561 1.870 RESID 220 (Q): CA 53.347 53.347 53.606 -0.259 RESID 220 (Q): CB 31.406 31.406 31.441 -0.035 RESID 220 (Q): H 7.785 7.785 7.363 0.422 RESID 221 (F): N 118.122 118.122 121.953 -3.831 RESID 221 (F): HA 4.890 4.890 4.942 -0.052 RESID 221 (F): C 175.854 175.854 175.235 0.619 RESID 221 (F): CA 57.106 57.106 56.341 0.765 RESID 221 (F): CB 44.030 44.030 43.511 0.519 RESID 221 (F): H 9.237 9.237 9.019 0.218 RESID 222 (E): N 122.100 122.100 118.499 3.601 RESID 222 (E): HA 4.221 4.221 4.414 -0.193 RESID 222 (E): C 176.880 176.880 176.502 0.378 RESID 222 (E): CA 59.536 59.536 57.122 2.414 RESID 222 (E): CB 30.727 30.727 30.466 0.261 RESID 222 (E): H 9.104 9.104 8.779 0.325 RESID 223 (T): N 101.818 101.818 109.538 -7.720 RESID 223 (T): HA 4.924 4.924 4.761 0.163 RESID 223 (T): C 174.750 174.750 174.875 -0.125 RESID 223 (T): CA 58.343 58.343 59.756 -1.413 RESID 223 (T): CB 73.230 73.230 71.895 1.335 RESID 223 (T): H 7.345 7.345 7.633 -0.288 RESID 224 (L): N 121.049 121.049 124.406 -3.357 RESID 224 (L): HA 3.641 3.641 3.822 -0.181 RESID 224 (L): C 178.340 178.340 178.535 -0.195 RESID 224 (L): CA 57.040 57.040 58.457 -1.417 RESID 224 (L): CB 41.998 41.998 41.000 0.998 RESID 224 (L): H 8.740 8.740 8.723 0.017 RESID 225 (Q): N 118.131 118.131 118.325 -0.194 RESID 225 (Q): HA 3.967 3.967 3.292 0.675 RESID 225 (Q): C 178.196 178.196 178.082 0.114 RESID 225 (Q): CA 59.804 59.804 58.926 0.878 RESID 225 (Q): CB 27.997 27.997 28.449 -0.452 RESID 225 (Q): H 8.762 8.762 8.454 0.308 RESID 226 (Q): N 119.113 119.113 117.843 1.270 RESID 226 (Q): HA 3.963 3.963 3.976 -0.013 RESID 226 (Q): C 177.938 177.938 178.240 -0.302 RESID 226 (Q): CA 58.794 58.794 58.038 0.756 RESID 226 (Q): CB 29.488 29.488 28.300 1.188 RESID 226 (Q): H 7.876 7.876 7.966 -0.090 RESID 227 (L): N 123.782 123.782 121.678 2.104 RESID 227 (L): HA 2.130 2.130 2.612 -0.482 RESID 227 (L): C 177.375 177.375 178.336 -0.961 RESID 227 (L): CA 59.200 59.200 57.665 1.535 RESID 227 (L): CB 41.624 41.624 41.726 -0.102 RESID 227 (L): H 7.029 7.029 7.334 -0.305 RESID 228 (V): N 119.694 119.694 119.022 0.672 RESID 228 (V): HA 2.766 2.766 3.305 -0.539 RESID 228 (V): C 178.577 178.577 178.277 0.300 RESID 228 (V): CA 66.455 66.455 66.712 -0.257 RESID 228 (V): CB 31.304 31.304 31.105 0.199 RESID 228 (V): H 7.972 7.972 7.883 0.089 RESID 229 (Q): N 119.975 119.975 117.538 2.437 RESID 229 (Q): HA 3.736 3.736 3.913 -0.177 RESID 229 (Q): C 178.367 178.367 178.123 0.244 RESID 229 (Q): CA 59.162 59.162 58.691 0.470 RESID 229 (Q): CB 28.056 28.056 28.293 -0.237 RESID 229 (Q): H 8.106 8.106 8.014 0.092 RESID 230 (H): N 118.594 118.594 120.219 -1.625 RESID 230 (H): HA 4.007 4.007 4.452 -0.445 RESID 230 (H): C 177.663 177.663 177.524 0.139 RESID 230 (H): CA 60.239 60.239 59.001 1.238 RESID 230 (H): CB 30.642 30.642 29.896 0.746 RESID 230 (H): H 7.629 7.629 7.613 0.016 RESID 231 (Y): N 114.527 114.527 117.855 -3.328 RESID 231 (Y): HA 4.877 4.877 4.930 -0.053 RESID 231 (Y): C 175.464 175.464 178.066 -2.602 RESID 231 (Y): CA 60.105 60.105 60.135 -0.030 RESID 231 (Y): CB 37.523 37.523 37.965 -0.442 RESID 231 (Y): H 7.451 7.451 8.319 -0.868 RESID 232 (S): N 114.292 114.292 115.313 -1.021 RESID 232 (S): HA 4.834 4.834 4.553 0.281 RESID 232 (S): C 175.106 175.106 176.046 -0.940 RESID 232 (S): CA 59.868 59.868 59.883 -0.015 RESID 232 (S): CB 63.342 63.342 62.787 0.555 RESID 232 (S): H 7.613 7.613 8.005 -0.392 RESID 233 (E): N 121.606 121.606 118.724 2.882 RESID 233 (E): HA 4.162 4.162 4.212 -0.050 RESID 233 (E): C 176.709 176.709 176.748 -0.039 RESID 233 (E): CA 57.553 57.553 57.533 0.020 RESID 233 (E): CB 30.558 30.558 30.628 -0.070 RESID 233 (E): H 7.257 7.257 7.733 -0.476 RESID 234 (R): N 115.876 115.876 114.216 1.660 RESID 234 (R): HA 4.222 4.222 4.414 -0.192 RESID 234 (R): C 172.677 172.677 173.434 -0.757 RESID 234 (R): CA 54.614 54.614 55.186 -0.572 RESID 234 (R): CB 31.710 31.710 31.598 0.112 RESID 234 (R): H 7.551 7.551 7.469 0.082 RESID 235 (A): N 121.840 121.840 121.438 0.402 RESID 235 (A): HA 3.863 3.863 4.677 -0.814 RESID 235 (A): C 177.987 177.987 176.651 1.336 RESID 235 (A): CA 54.768 54.768 51.658 3.110 RESID 235 (A): CB 18.026 18.026 20.103 -2.077 RESID 235 (A): H 8.388 8.388 8.315 0.073 RESID 236 (A): N 115.506 115.506 125.329 -9.823 RESID 236 (A): HA 3.977 3.977 4.484 -0.507 RESID 236 (A): C 176.713 176.713 177.319 -0.606 RESID 236 (A): CA 52.520 52.520 51.748 0.772 RESID 236 (A): CB 18.739 18.739 19.101 -0.362 RESID 236 (A): H 8.231 8.231 8.791 -0.560 RESID 237 (G): N 105.045 105.045 105.758 -0.713 RESID 237 (G): C 175.737 175.737 173.575 2.162 RESID 237 (G): CA 45.199 45.199 44.902 0.297 RESID 237 (G): H 8.229 8.229 7.999 0.230 RESID 238 (L): N 119.594 119.594 118.697 0.897 RESID 238 (L): HA 4.104 4.104 4.752 -0.648 RESID 238 (L): C 176.522 176.522 177.062 -0.540 RESID 238 (L): CA 54.433 54.433 52.988 1.445 RESID 238 (L): CB 42.327 42.327 45.035 -2.708 RESID 238 (L): H 8.053 8.053 7.593 0.460 RESID 239 (C): N 117.044 117.044 119.129 -2.085 RESID 239 (C): HA 4.239 4.239 4.275 -0.036 RESID 239 (C): C 173.217 173.217 175.064 -1.847 RESID 239 (C): CA 58.368 58.368 60.752 -2.384 RESID 239 (C): CB 28.708 28.708 27.909 0.799 RESID 239 (C): H 7.375 7.375 8.733 -1.358 RESID 240 (C): N 114.944 114.944 115.719 -0.775 RESID 240 (C): HA 4.441 4.441 4.631 -0.190 RESID 240 (C): C 170.418 170.418 173.709 -3.291 RESID 240 (C): CA 56.236 56.236 57.303 -1.067 RESID 240 (C): CB 29.369 29.369 29.233 0.136 RESID 240 (C): H 7.346 7.346 7.717 -0.371 RESID 241 (R): N 117.257 117.257 119.711 -2.454 RESID 241 (R): HA 4.058 4.058 4.254 -0.196 RESID 241 (R): C 174.896 174.896 175.579 -0.683 RESID 241 (R): CA 56.031 56.031 55.563 0.468 RESID 241 (R): CB 31.439 31.439 30.703 0.736 RESID 241 (R): H 7.880 7.880 8.286 -0.406 RESID 242 (L): N 120.246 120.246 122.567 -2.321 RESID 242 (L): HA 3.902 3.902 4.368 -0.466 RESID 242 (L): C 176.637 176.637 175.073 1.564 RESID 242 (L): CA 54.528 54.528 54.200 0.328 RESID 242 (L): CB 38.338 38.338 40.498 -2.160 RESID 242 (L): H 7.667 7.667 8.870 -1.203 RESID 243 (V): N 123.817 123.817 120.322 3.495 RESID 243 (V): HA 3.936 3.936 4.667 -0.731 RESID 243 (V): CA 64.709 64.709 60.799 3.910 RESID 243 (V): CB 34.113 34.113 32.776 1.337 RESID 243 (V): H 8.345 8.345 7.842 0.503 RESID 244 (V): HA 4.922 4.922 4.528 0.394 RESID 244 (V): CA 58.000 58.000 59.159 -1.159 RESID 244 (V): CB 34.925 34.925 35.183 -0.258 RESID 245 (P): HA 3.859 3.859 4.802 -0.943 RESID 245 (P): C 176.361 176.361 175.961 0.400 RESID 245 (P): CA 61.513 61.513 61.766 -0.253 RESID 245 (P): CB 32.193 32.193 32.277 -0.084 RESID 246 (C): N 123.122 123.122 119.992 3.130 RESID 246 (C): HA 3.788 3.788 4.552 -0.764 RESID 246 (C): C 172.963 172.963 175.266 -2.303 RESID 246 (C): CA 60.225 60.225 59.507 0.718 RESID 246 (C): CB 27.792 27.792 26.402 1.390 RESID 246 (C): H 8.277 8.277 8.267 0.010 RESID 247 (H): N 125.838 125.838 123.531 2.307 RESID 247 (H): HA 4.623 4.623 4.800 -0.177 RESID 247 (H): C 174.280 174.280 174.688 -0.408 RESID 247 (H): CA 56.225 56.225 54.902 1.323 RESID 247 (H): CB 29.394 29.394 31.121 -1.727 RESID 247 (H): H 8.367 8.367 8.175 0.192 N HA C CA CB H RESID 151 (F): 8.855 0.095 -0.170 0.473 1.067 1.553 RESID 152 (G): -3.181 ----- 1.243 2.983 ----- -1.935 RESID 153 (K): 6.109 -0.393 -1.146 1.292 -0.953 0.426 RESID 154 (L): 8.680 -0.348 0.708 0.363 0.093 -0.231 RESID 155 (G): 8.224 ----- -2.150 -1.192 ----- 0.529 RESID 156 (R): 0.488 -0.809 -0.504 2.666 1.327 0.081 RESID 157 (K): -1.453 -0.319 1.444 -0.195 -0.420 0.413 RESID 158 (D): 0.144 -0.039 -0.039 -0.629 0.454 -0.449 RESID 159 (A): 0.898 -0.521 -0.144 0.397 -0.094 0.339 RESID 160 (E): -2.456 -0.181 -1.782 1.378 -1.325 0.366 RESID 161 (R): -0.793 -0.097 1.255 0.345 -0.067 -0.506 RESID 162 (Q): 0.013 -0.156 1.801 1.525 -0.140 0.167 RESID 163 (L): -1.226 -0.512 2.225 1.360 0.961 0.540 RESID 164 (L): 1.802 -0.479 -2.335 0.963 -1.817 0.658 RESID 165 (S): 0.195 0.175 -1.637 -0.987 1.161 -0.216 RESID 166 (F): 4.762 -0.356 0.062 1.897 -0.349 1.553 RESID 167 (G): 7.812 ----- 0.054 -0.346 ----- -0.275 RESID 168 (N): 1.229 0.159 ----- -1.117 0.351 -1.433 RESID 169 (P): ----- -0.134 1.129 -0.880 0.154 ----- RESID 170 (R): 3.364 -0.232 -0.293 1.681 0.461 0.235 RESID 171 (G): 3.656 ----- 1.375 1.101 ----- 0.735 RESID 172 (T): -0.523 1.079 0.969 0.059 -0.997 0.226 RESID 173 (F): -1.415 0.263 -0.672 0.175 1.544 0.801 RESID 174 (L): 0.284 0.037 0.123 0.161 0.265 -0.021 RESID 175 (I): -0.030 0.697 -2.540 0.738 1.309 0.496 RESID 176 (R): -2.634 0.365 1.026 -1.277 1.822 0.224 RESID 177 (E): -0.633 -0.233 0.470 2.255 -0.340 0.241 RESID 178 (S): -1.134 0.244 1.192 -0.701 -0.144 -0.518 RESID 179 (E): 4.758 -0.239 1.475 0.779 1.100 2.025 RESID 180 (T): -3.537 -0.243 2.569 1.240 0.855 0.762 RESID 181 (T): 1.167 -0.131 0.083 -0.251 -0.671 0.175 RESID 182 (K): 0.515 -0.305 0.456 1.120 -0.713 0.067 RESID 183 (G): 3.894 ----- -0.771 0.333 ----- -0.002 RESID 184 (A): -1.105 -0.089 0.903 -0.686 -1.016 0.098 RESID 185 (Y): 1.954 0.353 1.162 0.195 2.332 1.081 RESID 186 (S): 2.166 0.205 -0.108 -0.442 -1.221 0.745 RESID 187 (L): 3.013 0.335 -0.367 -0.507 -0.447 1.032 RESID 188 (S): 4.143 -0.113 -1.400 1.709 0.749 0.238 RESID 189 (I): 2.321 -0.262 0.354 1.327 1.640 0.700 RESID 190 (R): 3.449 0.068 -1.768 0.232 1.910 1.159 RESID 191 (D): 5.290 0.970 -0.239 -0.684 1.941 1.465 RESID 192 (W): -0.416 -0.233 -0.314 2.686 0.936 0.782 RESID 193 (D): 2.081 -0.981 -2.282 -1.414 2.415 -2.368 RESID 194 (D): -0.886 0.161 1.220 -0.320 0.205 -0.990 RESID 195 (M): 2.355 0.069 0.743 -0.499 0.473 0.138 RESID 196 (K): -0.846 -0.120 0.359 -0.120 1.465 1.160 RESID 197 (G): 0.890 ----- 2.829 0.145 ----- -0.323 RESID 198 (D): 9.968 0.175 1.338 1.199 -0.724 0.854 RESID 199 (H): -0.736 0.024 -1.416 0.452 -3.667 0.365 RESID 200 (V): 0.688 0.257 2.019 -0.001 -0.530 0.508 RESID 201 (K): -0.109 0.060 -0.049 1.818 2.474 0.332 RESID 202 (H): 0.509 0.405 -0.301 -0.482 2.472 0.303 RESID 203 (Y): -3.202 0.384 -0.078 0.894 2.453 0.990 RESID 204 (K): -0.528 0.149 -0.376 0.350 0.548 0.853 RESID 205 (I): 0.760 0.350 0.587 0.380 -0.287 0.977 RESID 206 (R): 1.240 0.026 -0.618 0.183 -0.099 0.251 RESID 207 (K): -4.614 0.310 0.732 -1.468 2.447 -0.066 RESID 208 (L): 1.859 0.189 0.001 -0.951 0.380 -0.057 RESID 209 (D): 2.370 -0.201 0.416 0.356 -0.569 0.054 RESID 210 (N): 1.948 0.002 -0.384 0.009 -0.584 0.339 RESID 211 (G): 0.682 ----- -1.592 0.609 ----- -0.626 RESID 212 (G): 1.033 ----- 0.557 0.325 ----- 0.908 RESID 213 (Y): 2.109 0.050 2.375 0.877 -1.226 0.337 RESID 214 (Y): -0.147 -0.111 -1.325 1.609 1.026 0.462 RESID 215 (I): -1.373 0.355 0.790 1.295 1.794 0.912 RESID 216 (T): 1.157 0.565 ----- -2.499 -0.480 1.354 RESID 217 (T): ----- -0.976 0.117 0.717 -0.010 ----- RESID 218 (R): -2.106 -0.204 0.304 1.213 -0.177 0.338 RESID 219 (A): 2.001 0.083 -1.934 -0.256 -0.602 0.494 RESID 220 (Q): 0.816 -0.063 1.870 -0.259 -0.035 0.422 RESID 221 (F): -3.831 -0.052 0.619 0.765 0.519 0.218 RESID 222 (E): 3.601 -0.193 0.378 2.414 0.261 0.325 RESID 223 (T): -7.720 0.163 -0.125 -1.413 1.335 -0.288 RESID 224 (L): -3.357 -0.181 -0.195 -1.417 0.998 0.017 RESID 225 (Q): -0.194 0.675 0.114 0.878 -0.452 0.308 RESID 226 (Q): 1.270 -0.013 -0.302 0.756 1.188 -0.090 RESID 227 (L): 2.104 -0.482 -0.961 1.535 -0.102 -0.305 RESID 228 (V): 0.672 -0.539 0.300 -0.257 0.199 0.089 RESID 229 (Q): 2.437 -0.177 0.244 0.470 -0.237 0.092 RESID 230 (H): -1.625 -0.445 0.139 1.238 0.746 0.016 RESID 231 (Y): -3.328 -0.053 -2.602 -0.030 -0.442 -0.868 RESID 232 (S): -1.021 0.281 -0.940 -0.015 0.555 -0.392 RESID 233 (E): 2.882 -0.050 -0.039 0.020 -0.070 -0.476 RESID 234 (R): 1.660 -0.192 -0.757 -0.572 0.112 0.082 RESID 235 (A): 0.402 -0.814 1.336 3.110 -2.077 0.073 RESID 236 (A): -9.823 -0.507 -0.606 0.772 -0.362 -0.560 RESID 237 (G): -0.713 ----- 2.162 0.297 ----- 0.230 RESID 238 (L): 0.897 -0.648 -0.540 1.445 -2.708 0.460 RESID 239 (C): -2.085 -0.036 -1.847 -2.384 0.799 -1.358 RESID 240 (C): -0.775 -0.190 -3.291 -1.067 0.136 -0.371 RESID 241 (R): -2.454 -0.196 -0.683 0.468 0.736 -0.406 RESID 242 (L): -2.321 -0.466 1.564 0.328 -2.160 -1.203 RESID 243 (V): 3.495 -0.731 ----- 3.910 1.337 0.503 RESID 244 (V): ----- 0.394 ----- -1.159 -0.258 ----- RESID 245 (P): ----- -0.943 0.400 -0.253 -0.084 ----- RESID 246 (C): 3.130 -0.764 -2.303 0.718 1.390 0.010 RESID 247 (H): 2.307 -0.177 -0.408 1.323 -1.727 0.192 DATA CS_STAT_INFO N RMS: 3.290 ppm Count: 94 Average Difference: -0.819 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 107 Average Difference: 0.036 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 94 Average Difference: -0.014 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 98 Average Difference: -0.398 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 89 Average Difference: -0.235 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 94 Average Difference: -0.191 +/- 0.710 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 117.361 5.599 RESID 150 (Y): HA 5.227 5.227 3.776 1.451 RESID 150 (Y): C 175.438 175.438 175.297 0.141 RESID 150 (Y): CA 58.736 58.736 57.439 1.297 RESID 150 (Y): CB 38.144 38.144 38.214 -0.070 RESID 150 (Y): H 7.694 7.694 8.327 -0.633 RESID 151 (F): N 128.698 128.698 122.342 6.356 RESID 151 (F): HA 4.408 4.408 4.376 0.032 RESID 151 (F): C 175.543 175.543 175.874 -0.331 RESID 151 (F): CA 57.419 57.419 57.669 -0.250 RESID 151 (F): CB 40.339 40.339 39.371 0.968 RESID 151 (F): H 9.252 9.252 8.016 1.236 RESID 152 (G): N 104.455 104.455 106.459 -2.004 RESID 152 (G): C 173.958 173.958 172.596 1.362 RESID 152 (G): CA 47.545 47.545 44.843 2.702 RESID 152 (G): H 5.553 5.553 7.471 -1.918 RESID 153 (K): N 127.586 127.586 121.010 6.576 RESID 153 (K): HA 4.209 4.209 4.557 -0.348 RESID 153 (K): C 174.488 174.488 175.851 -1.363 RESID 153 (K): CA 56.995 56.995 55.842 1.153 RESID 153 (K): CB 31.149 31.149 32.061 -0.912 RESID 153 (K): H 8.704 8.704 8.341 0.362 RESID 154 (L): N 128.976 128.976 120.519 8.457 RESID 154 (L): HA 4.400 4.400 4.673 -0.273 RESID 154 (L): C 175.738 175.738 174.950 0.788 RESID 154 (L): CA 54.836 54.836 54.119 0.717 RESID 154 (L): CB 44.584 44.584 44.512 0.072 RESID 154 (L): H 7.599 7.599 7.905 -0.306 RESID 155 (G): N 114.557 114.557 107.239 7.318 RESID 155 (G): C 173.229 173.229 174.257 -1.028 RESID 155 (G): CA 44.951 44.951 46.444 -1.493 RESID 155 (G): H 9.117 9.117 9.353 -0.236 RESID 156 (R): N 121.869 121.869 121.288 0.581 RESID 156 (R): HA 3.441 3.441 4.241 -0.800 RESID 156 (R): C 177.951 177.951 178.154 -0.203 RESID 156 (R): CA 60.646 60.646 58.545 2.101 RESID 156 (R): CB 31.081 31.081 30.518 0.563 RESID 156 (R): H 8.583 8.583 7.909 0.674 RESID 157 (K): N 118.128 118.128 118.910 -0.782 RESID 157 (K): HA 3.952 3.952 4.334 -0.382 RESID 157 (K): C 179.835 179.835 177.974 1.861 RESID 157 (K): CA 59.567 59.567 59.148 0.419 RESID 157 (K): CB 31.338 31.338 31.824 -0.486 RESID 157 (K): H 8.716 8.716 8.216 0.500 RESID 158 (D): N 120.485 120.485 120.432 0.053 RESID 158 (D): HA 4.416 4.416 4.401 0.015 RESID 158 (D): C 178.566 178.566 178.503 0.063 RESID 158 (D): CA 57.221 57.221 57.423 -0.202 RESID 158 (D): CB 40.631 40.631 39.615 1.016 RESID 158 (D): H 8.121 8.121 8.487 -0.366 RESID 159 (A): N 122.311 122.311 121.503 0.808 RESID 159 (A): HA 3.771 3.771 4.196 -0.425 RESID 159 (A): C 179.212 179.212 179.936 -0.724 RESID 159 (A): CA 55.347 55.347 55.139 0.208 RESID 159 (A): CB 18.347 18.347 18.302 0.045 RESID 159 (A): H 8.555 8.555 8.292 0.263 RESID 160 (E): N 115.994 115.994 118.523 -2.529 RESID 160 (E): HA 3.768 3.768 3.989 -0.221 RESID 160 (E): C 177.305 177.305 179.120 -1.815 RESID 160 (E): CA 60.672 60.672 59.538 1.134 RESID 160 (E): CB 28.416 28.416 29.636 -1.220 RESID 160 (E): H 8.300 8.300 8.260 0.040 RESID 161 (R): N 117.450 117.450 118.861 -1.411 RESID 161 (R): HA 3.876 3.876 4.023 -0.147 RESID 161 (R): C 179.290 179.290 178.496 0.794 RESID 161 (R): CA 59.310 59.310 59.069 0.241 RESID 161 (R): CB 29.982 29.982 30.034 -0.052 RESID 161 (R): H 7.784 7.784 8.355 -0.571 RESID 162 (Q): N 117.113 117.113 117.661 -0.548 RESID 162 (Q): HA 3.867 3.867 4.198 -0.331 RESID 162 (Q): C 179.546 179.546 178.148 1.398 RESID 162 (Q): CA 59.001 59.001 58.152 0.849 RESID 162 (Q): CB 28.535 28.535 28.725 -0.190 RESID 162 (Q): H 7.816 7.816 7.903 -0.087 RESID 163 (L): N 119.516 119.516 120.497 -0.981 RESID 163 (L): HA 3.820 3.820 4.022 -0.202 RESID 163 (L): C 179.443 179.443 177.688 1.755 RESID 163 (L): CA 57.973 57.973 57.387 0.586 RESID 163 (L): CB 43.303 43.303 42.573 0.730 RESID 163 (L): H 8.251 8.251 7.913 0.338 RESID 164 (L): N 117.732 117.732 115.688 2.044 RESID 164 (L): HA 4.204 4.204 4.296 -0.092 RESID 164 (L): C 175.694 175.694 178.105 -2.411 RESID 164 (L): CA 55.596 55.596 55.286 0.310 RESID 164 (L): CB 39.922 39.922 41.598 -1.676 RESID 164 (L): H 8.065 8.065 7.651 0.414 RESID 165 (S): N 116.327 116.327 115.586 0.741 RESID 165 (S): HA 4.306 4.306 4.238 0.068 RESID 165 (S): C 173.599 173.599 175.237 -1.638 RESID 165 (S): CA 59.789 59.789 61.018 -1.229 RESID 165 (S): CB 64.024 64.024 63.491 0.533 RESID 165 (S): H 7.044 7.044 7.473 -0.429 RESID 166 (F): N 123.590 123.590 115.491 8.099 RESID 166 (F): HA 4.322 4.322 4.919 -0.597 RESID 166 (F): C 176.883 176.883 176.058 0.825 RESID 166 (F): CA 59.921 59.921 56.561 3.360 RESID 166 (F): CB 39.126 39.126 39.776 -0.650 RESID 166 (F): H 8.551 8.551 6.743 1.808 RESID 167 (G): N 113.780 113.780 109.568 4.212 RESID 167 (G): C 174.067 174.067 174.033 0.034 RESID 167 (G): CA 44.712 44.712 44.895 -0.183 RESID 167 (G): H 8.274 8.274 7.729 0.545 RESID 168 (N): N 119.981 119.981 120.478 -0.497 RESID 168 (N): HA 5.072 5.072 4.842 0.230 RESID 168 (N): CA 50.267 50.267 52.502 -2.235 RESID 168 (N): CB 38.625 38.625 38.785 -0.160 RESID 168 (N): H 6.968 6.968 7.517 -0.549 RESID 169 (P): HA 4.495 4.495 4.537 -0.042 RESID 169 (P): C 177.812 177.812 176.446 1.366 RESID 169 (P): CA 61.606 61.606 62.898 -1.292 RESID 169 (P): CB 33.212 33.212 32.800 0.412 RESID 170 (R): N 123.256 123.256 120.103 3.153 RESID 170 (R): HA 3.827 3.827 4.304 -0.477 RESID 170 (R): C 176.996 176.996 177.258 -0.262 RESID 170 (R): CA 58.878 58.878 56.149 2.729 RESID 170 (R): CB 29.917 29.917 29.889 0.028 RESID 170 (R): H 8.706 8.706 8.253 0.453 RESID 171 (G): N 114.429 114.429 109.937 4.492 RESID 171 (G): C 176.003 176.003 174.618 1.385 RESID 171 (G): CA 45.797 45.797 45.029 0.768 RESID 171 (G): H 9.521 9.521 8.704 0.817 RESID 172 (T): N 120.873 120.873 119.864 1.009 RESID 172 (T): HA 5.278 5.278 4.613 0.665 RESID 172 (T): C 174.172 174.172 173.410 0.762 RESID 172 (T): CA 64.712 64.712 64.181 0.531 RESID 172 (T): CB 67.854 67.854 69.691 -1.837 RESID 172 (T): H 7.842 7.842 7.498 0.344 RESID 173 (F): N 122.731 122.731 122.092 0.639 RESID 173 (F): HA 6.031 6.031 5.860 0.171 RESID 173 (F): C 172.323 172.323 172.797 -0.474 RESID 173 (F): CA 55.355 55.355 55.423 -0.068 RESID 173 (F): CB 44.674 44.674 43.121 1.553 RESID 173 (F): H 8.322 8.322 7.689 0.633 RESID 174 (L): N 114.345 114.345 113.922 0.423 RESID 174 (L): HA 4.789 4.789 4.752 0.037 RESID 174 (L): C 174.904 174.904 174.662 0.242 RESID 174 (L): CA 54.643 54.643 54.294 0.349 RESID 174 (L): CB 45.523 45.523 45.055 0.468 RESID 174 (L): H 8.963 8.963 8.812 0.151 RESID 175 (I): N 119.920 119.920 119.349 0.571 RESID 175 (I): HA 5.622 5.622 4.560 1.062 RESID 175 (I): C 172.685 172.685 175.019 -2.334 RESID 175 (I): CA 60.470 60.470 59.625 0.845 RESID 175 (I): CB 40.167 40.167 39.365 0.802 RESID 175 (I): H 9.366 9.366 8.873 0.493 RESID 176 (R): N 124.071 124.071 125.316 -1.245 RESID 176 (R): HA 5.195 5.195 4.727 0.468 RESID 176 (R): C 175.314 175.314 174.390 0.924 RESID 176 (R): CA 52.515 52.515 54.008 -1.494 RESID 176 (R): CB 34.349 34.349 32.669 1.680 RESID 176 (R): H 9.102 9.102 8.259 0.843 RESID 177 (E): N 121.893 121.893 122.084 -0.191 RESID 177 (E): HA 4.198 4.198 4.320 -0.122 RESID 177 (E): C 176.503 176.503 176.256 0.247 RESID 177 (E): CA 58.251 58.251 56.926 1.325 RESID 177 (E): CB 30.408 30.408 30.218 0.190 RESID 177 (E): H 8.838 8.838 8.663 0.175 RESID 178 (S): N 115.898 115.898 121.741 -5.843 RESID 178 (S): HA 4.688 4.688 4.677 0.011 RESID 178 (S): C 176.500 176.500 174.715 1.785 RESID 178 (S): CA 57.187 57.187 57.271 -0.084 RESID 178 (S): CB 63.865 63.865 63.321 0.544 RESID 178 (S): H 7.847 7.847 8.382 -0.535 RESID 179 (E): N 131.171 131.171 127.521 3.650 RESID 179 (E): HA 4.197 4.197 4.209 -0.012 RESID 179 (E): C 178.436 178.436 177.561 0.875 RESID 179 (E): CA 58.352 58.352 58.556 -0.204 RESID 179 (E): CB 31.059 31.059 29.340 1.719 RESID 179 (E): H 10.901 10.901 9.108 1.793 RESID 180 (T): N 109.814 109.814 112.558 -2.744 RESID 180 (T): HA 4.239 4.239 4.274 -0.035 RESID 180 (T): C 175.768 175.768 174.494 1.274 RESID 180 (T): CA 63.440 63.440 62.466 0.974 RESID 180 (T): CB 70.734 70.734 68.976 1.758 RESID 180 (T): H 8.271 8.271 7.755 0.516 RESID 181 (T): N 119.865 119.865 118.443 1.422 RESID 181 (T): HA 4.389 4.389 4.608 -0.219 RESID 181 (T): C 173.086 173.086 172.948 0.138 RESID 181 (T): CA 61.269 61.269 61.721 -0.452 RESID 181 (T): CB 70.122 70.122 70.962 -0.840 RESID 181 (T): H 7.822 7.822 7.460 0.362 RESID 182 (K): N 128.057 128.057 126.107 1.950 RESID 182 (K): HA 4.115 4.115 4.367 -0.252 RESID 182 (K): C 178.198 178.198 177.695 0.503 RESID 182 (K): CA 57.662 57.662 56.804 0.858 RESID 182 (K): CB 31.598 31.598 32.141 -0.543 RESID 182 (K): H 8.541 8.541 8.391 0.150 RESID 183 (G): N 114.078 114.078 111.356 2.722 RESID 183 (G): C 173.097 173.097 173.943 -0.846 RESID 183 (G): CA 45.460 45.460 44.836 0.624 RESID 183 (G): H 8.795 8.795 8.939 -0.144 RESID 184 (A): N 121.093 121.093 123.059 -1.966 RESID 184 (A): HA 4.915 4.915 4.835 0.080 RESID 184 (A): C 176.073 176.073 174.798 1.275 RESID 184 (A): CA 49.746 49.746 50.783 -1.038 RESID 184 (A): CB 20.172 20.172 21.259 -1.087 RESID 184 (A): H 7.564 7.564 7.577 -0.013 RESID 185 (Y): N 117.702 117.702 112.758 4.944 RESID 185 (Y): HA 5.180 5.180 5.070 0.110 RESID 185 (Y): C 174.304 174.304 173.388 0.916 RESID 185 (Y): CA 57.031 57.031 56.062 0.969 RESID 185 (Y): CB 42.523 42.523 40.155 2.368 RESID 185 (Y): H 8.936 8.936 7.553 1.383 RESID 186 (S): N 116.540 116.540 115.646 0.894 RESID 186 (S): HA 5.628 5.628 5.051 0.577 RESID 186 (S): C 172.810 172.810 173.465 -0.655 RESID 186 (S): CA 56.897 56.897 57.159 -0.262 RESID 186 (S): CB 65.317 65.317 64.686 0.631 RESID 186 (S): H 9.777 9.777 8.522 1.255 RESID 187 (L): N 129.614 129.614 129.266 0.348 RESID 187 (L): HA 5.265 5.265 4.671 0.594 RESID 187 (L): C 174.969 174.969 175.377 -0.408 RESID 187 (L): CA 53.688 53.688 54.761 -1.073 RESID 187 (L): CB 43.853 43.853 43.149 0.704 RESID 187 (L): H 9.657 9.657 9.078 0.579 RESID 188 (S): N 126.012 126.012 123.599 2.413 RESID 188 (S): HA 5.325 5.325 5.174 0.151 RESID 188 (S): C 172.258 172.258 173.688 -1.430 RESID 188 (S): CA 58.618 58.618 57.402 1.216 RESID 188 (S): CB 65.130 65.130 63.682 1.448 RESID 188 (S): H 9.166 9.166 8.461 0.705 RESID 189 (I): N 123.475 123.475 122.243 1.232 RESID 189 (I): HA 4.813 4.813 5.283 -0.470 RESID 189 (I): C 174.311 174.311 174.328 -0.017 RESID 189 (I): CA 59.760 59.760 58.346 1.414 RESID 189 (I): CB 44.034 44.034 42.124 1.910 RESID 189 (I): H 9.047 9.047 8.760 0.287 RESID 190 (R): N 127.235 127.235 124.478 2.757 RESID 190 (R): HA 4.376 4.376 4.309 0.067 RESID 190 (R): C 172.691 172.691 174.206 -1.515 RESID 190 (R): CA 56.507 56.507 55.353 1.154 RESID 190 (R): CB 31.700 31.700 28.795 2.905 RESID 190 (R): H 9.005 9.005 8.667 0.338 RESID 191 (D): N 130.124 130.124 124.105 6.019 RESID 191 (D): HA 5.354 5.354 4.375 0.979 RESID 191 (D): C 174.454 174.454 174.025 0.429 RESID 191 (D): CA 51.797 51.797 52.371 -0.574 RESID 191 (D): CB 45.171 45.171 43.442 1.729 RESID 191 (D): H 9.150 9.150 7.720 1.430 RESID 192 (W): N 120.960 120.960 121.635 -0.675 RESID 192 (W): HA 4.891 4.891 5.015 -0.124 RESID 192 (W): C 174.992 174.992 176.159 -1.167 RESID 192 (W): CA 57.815 57.815 55.057 2.758 RESID 192 (W): CB 33.061 33.061 32.014 1.048 RESID 192 (W): H 8.367 8.367 7.145 1.222 RESID 193 (D): N 122.767 122.767 119.295 3.472 RESID 193 (D): HA 3.870 3.870 4.674 -0.804 RESID 193 (D): C 173.852 173.852 176.466 -2.614 RESID 193 (D): CA 53.519 53.519 54.766 -1.247 RESID 193 (D): CB 43.310 43.310 40.801 2.509 RESID 193 (D): H 6.718 6.718 9.309 -2.591 RESID 194 (D): N 115.219 115.219 115.976 -0.757 RESID 194 (D): HA 3.850 3.850 3.475 0.375 RESID 194 (D): C 176.269 176.269 175.876 0.393 RESID 194 (D): CA 55.552 55.552 55.487 0.065 RESID 194 (D): CB 40.575 40.575 40.043 0.532 RESID 194 (D): H 7.862 7.862 8.351 -0.489 RESID 195 (M): N 118.867 118.867 116.214 2.653 RESID 195 (M): HA 4.367 4.367 4.333 0.034 RESID 195 (M): C 177.608 177.608 177.583 0.025 RESID 195 (M): CA 56.737 56.737 57.059 -0.322 RESID 195 (M): CB 33.619 33.619 34.223 -0.604 RESID 195 (M): H 8.164 8.164 8.281 -0.117 RESID 196 (K): N 118.981 118.981 118.936 0.045 RESID 196 (K): HA 4.076 4.076 4.272 -0.196 RESID 196 (K): C 177.446 177.446 177.847 -0.401 RESID 196 (K): CA 56.146 56.146 55.775 0.371 RESID 196 (K): CB 33.482 33.482 32.549 0.933 RESID 196 (K): H 9.193 9.193 8.488 0.705 RESID 197 (G): N 108.873 108.873 107.783 1.090 RESID 197 (G): C 175.457 175.457 172.843 2.614 RESID 197 (G): CA 45.187 45.187 45.291 -0.104 RESID 197 (G): H 7.456 7.456 8.219 -0.763 RESID 198 (D): N 127.134 127.134 118.707 8.427 RESID 198 (D): HA 5.128 5.128 4.993 0.135 RESID 198 (D): C 175.202 175.202 173.513 1.689 RESID 198 (D): CA 55.502 55.502 54.574 0.928 RESID 198 (D): CB 41.519 41.519 42.127 -0.608 RESID 198 (D): H 8.860 8.860 7.881 0.979 RESID 199 (H): N 119.757 119.757 122.738 -2.981 RESID 199 (H): HA 4.730 4.730 4.975 -0.245 RESID 199 (H): C 171.030 171.030 172.379 -1.349 RESID 199 (H): CA 55.924 55.924 55.266 0.658 RESID 199 (H): CB 29.531 29.531 33.082 -3.551 RESID 199 (H): H 8.507 8.507 8.499 0.008 RESID 200 (V): N 119.858 119.858 120.155 -0.297 RESID 200 (V): HA 4.785 4.785 4.544 0.241 RESID 200 (V): C 175.163 175.163 173.280 1.883 RESID 200 (V): CA 60.291 60.291 60.059 0.232 RESID 200 (V): CB 34.530 34.530 34.835 -0.305 RESID 200 (V): H 8.705 8.705 8.311 0.394 RESID 201 (K): N 125.858 125.858 127.256 -1.398 RESID 201 (K): HA 4.414 4.414 4.455 -0.041 RESID 201 (K): C 173.985 173.985 174.445 -0.460 RESID 201 (K): CA 55.461 55.461 54.285 1.176 RESID 201 (K): CB 38.261 38.261 36.151 2.111 RESID 201 (K): H 8.653 8.653 8.946 -0.293 RESID 202 (H): N 118.633 118.633 124.268 -5.635 RESID 202 (H): HA 5.677 5.677 5.488 0.189 RESID 202 (H): C 174.457 174.457 175.193 -0.736 RESID 202 (H): CA 54.413 54.413 54.729 -0.316 RESID 202 (H): CB 34.245 34.245 30.602 3.643 RESID 202 (H): H 8.506 8.506 8.578 -0.072 RESID 203 (Y): N 122.086 122.086 126.592 -4.506 RESID 203 (Y): HA 4.954 4.954 4.506 0.448 RESID 203 (Y): C 175.117 175.117 175.346 -0.229 RESID 203 (Y): CA 56.986 56.986 56.453 0.533 RESID 203 (Y): CB 41.477 41.477 38.363 3.114 RESID 203 (Y): H 9.882 9.882 9.422 0.460 RESID 204 (K): N 125.076 125.076 124.539 0.537 RESID 204 (K): HA 4.538 4.538 4.258 0.280 RESID 204 (K): C 175.565 175.565 175.888 -0.323 RESID 204 (K): CA 56.260 56.260 56.166 0.094 RESID 204 (K): CB 32.482 32.482 32.280 0.202 RESID 204 (K): H 9.643 9.643 8.650 0.993 RESID 205 (I): N 127.477 127.477 124.436 3.041 RESID 205 (I): HA 4.400 4.400 3.982 0.418 RESID 205 (I): C 175.288 175.288 174.799 0.489 RESID 205 (I): CA 60.355 60.355 59.970 0.385 RESID 205 (I): CB 39.420 39.420 40.891 -1.471 RESID 205 (I): H 9.119 9.119 8.329 0.790 RESID 206 (R): N 126.517 126.517 125.101 1.416 RESID 206 (R): HA 4.619 4.619 4.676 -0.057 RESID 206 (R): C 173.595 173.595 174.349 -0.754 RESID 206 (R): CA 54.119 54.119 53.268 0.851 RESID 206 (R): CB 33.001 33.001 32.771 0.230 RESID 206 (R): H 8.165 8.165 8.158 0.007 RESID 207 (K): N 119.528 119.528 121.531 -2.003 RESID 207 (K): HA 4.922 4.922 4.928 -0.006 RESID 207 (K): C 177.308 177.308 176.205 1.103 RESID 207 (K): CA 54.149 54.149 54.229 -0.080 RESID 207 (K): CB 35.274 35.274 34.270 1.004 RESID 207 (K): H 8.464 8.464 8.354 0.110 RESID 208 (L): N 129.722 129.722 126.053 3.669 RESID 208 (L): HA 4.435 4.435 4.284 0.151 RESID 208 (L): C 178.250 178.250 177.762 0.488 RESID 208 (L): CA 54.456 54.456 54.839 -0.383 RESID 208 (L): CB 43.001 43.001 42.707 0.294 RESID 208 (L): H 8.645 8.645 8.793 -0.148 RESID 209 (D): N 124.604 124.604 121.712 2.892 RESID 209 (D): HA 4.272 4.272 4.430 -0.158 RESID 209 (D): C 176.929 176.929 176.544 0.385 RESID 209 (D): CA 56.874 56.874 56.474 0.401 RESID 209 (D): CB 40.172 40.172 40.973 -0.801 RESID 209 (D): H 8.824 8.824 8.741 0.083 RESID 210 (N): N 116.327 116.327 113.916 2.411 RESID 210 (N): HA 4.643 4.643 4.675 -0.032 RESID 210 (N): C 174.877 174.877 175.258 -0.381 RESID 210 (N): CA 52.879 52.879 52.719 0.160 RESID 210 (N): CB 37.939 37.939 38.479 -0.540 RESID 210 (N): H 8.341 8.341 8.097 0.244 RESID 211 (G): N 107.738 107.738 106.474 1.264 RESID 211 (G): C 172.971 172.971 174.480 -1.509 RESID 211 (G): CA 45.442 45.442 44.537 0.905 RESID 211 (G): H 7.485 7.485 8.258 -0.773 RESID 212 (G): N 109.568 109.568 107.239 2.329 RESID 212 (G): C 173.174 173.174 172.086 1.088 RESID 212 (G): CA 44.363 44.363 43.440 0.923 RESID 212 (G): H 8.177 8.177 7.651 0.526 RESID 213 (Y): N 117.910 117.910 115.557 2.353 RESID 213 (Y): HA 5.575 5.575 5.338 0.237 RESID 213 (Y): C 177.165 177.165 174.863 2.302 RESID 213 (Y): CA 57.685 57.685 56.641 1.044 RESID 213 (Y): CB 41.612 41.612 42.629 -1.017 RESID 213 (Y): H 9.351 9.351 8.732 0.619 RESID 214 (Y): N 116.298 116.298 116.041 0.257 RESID 214 (Y): HA 5.245 5.245 5.330 -0.085 RESID 214 (Y): C 172.594 172.594 173.732 -1.138 RESID 214 (Y): CA 57.892 57.892 56.459 1.433 RESID 214 (Y): CB 41.156 41.156 40.446 0.710 RESID 214 (Y): H 9.170 9.170 8.207 0.963 RESID 215 (I): N 120.631 120.631 120.085 0.546 RESID 215 (I): HA 4.463 4.463 4.067 0.396 RESID 215 (I): C 176.853 176.853 176.404 0.449 RESID 215 (I): CA 63.389 63.389 62.407 0.982 RESID 215 (I): CB 40.382 40.382 38.655 1.727 RESID 215 (I): H 9.794 9.794 8.453 1.341 RESID 216 (T): N 114.647 114.647 112.332 2.315 RESID 216 (T): HA 5.135 5.135 4.774 0.361 RESID 216 (T): CA 58.086 58.086 59.924 -1.838 RESID 216 (T): CB 69.977 69.977 71.199 -1.222 RESID 216 (T): H 8.851 8.851 7.545 1.306 RESID 217 (T): HA 3.337 3.337 4.275 -0.938 RESID 217 (T): C 175.574 175.574 175.269 0.305 RESID 217 (T): CA 64.861 64.861 63.981 0.880 RESID 217 (T): CB 68.837 68.837 68.595 0.242 RESID 218 (R): N 118.089 118.089 120.064 -1.975 RESID 218 (R): HA 4.099 4.099 4.298 -0.199 RESID 218 (R): C 175.508 175.508 175.703 -0.195 RESID 218 (R): CA 57.080 57.080 56.135 0.945 RESID 218 (R): CB 30.414 30.414 30.763 -0.349 RESID 218 (R): H 7.845 7.845 7.542 0.303 RESID 219 (A): N 124.301 124.301 122.538 1.763 RESID 219 (A): HA 4.329 4.329 4.378 -0.049 RESID 219 (A): C 172.715 172.715 174.703 -1.988 RESID 219 (A): CA 51.826 51.826 52.122 -0.296 RESID 219 (A): CB 19.726 19.726 20.423 -0.697 RESID 219 (A): H 7.795 7.795 7.405 0.390 RESID 220 (Q): N 119.702 119.702 119.171 0.531 RESID 220 (Q): HA 5.053 5.053 5.185 -0.132 RESID 220 (Q): C 175.431 175.431 173.507 1.924 RESID 220 (Q): CA 53.347 53.347 53.796 -0.449 RESID 220 (Q): CB 31.406 31.406 31.397 0.009 RESID 220 (Q): H 7.785 7.785 7.501 0.284 RESID 221 (F): N 118.122 118.122 121.948 -3.826 RESID 221 (F): HA 4.890 4.890 4.957 -0.067 RESID 221 (F): C 175.854 175.854 175.473 0.381 RESID 221 (F): CA 57.106 57.106 56.239 0.867 RESID 221 (F): CB 44.030 44.030 43.268 0.762 RESID 221 (F): H 9.237 9.237 9.106 0.131 RESID 222 (E): N 122.100 122.100 118.615 3.485 RESID 222 (E): HA 4.221 4.221 4.355 -0.134 RESID 222 (E): C 176.880 176.880 176.727 0.153 RESID 222 (E): CA 59.536 59.536 57.073 2.463 RESID 222 (E): CB 30.727 30.727 30.459 0.268 RESID 222 (E): H 9.104 9.104 8.785 0.319 RESID 223 (T): N 101.818 101.818 109.740 -7.922 RESID 223 (T): HA 4.924 4.924 4.813 0.111 RESID 223 (T): C 174.750 174.750 174.854 -0.104 RESID 223 (T): CA 58.343 58.343 59.089 -0.746 RESID 223 (T): CB 73.230 73.230 72.016 1.214 RESID 223 (T): H 7.345 7.345 7.522 -0.177 RESID 224 (L): N 121.049 121.049 122.645 -1.596 RESID 224 (L): HA 3.641 3.641 3.869 -0.228 RESID 224 (L): C 178.340 178.340 178.022 0.318 RESID 224 (L): CA 57.040 57.040 57.571 -0.531 RESID 224 (L): CB 41.998 41.998 40.602 1.395 RESID 224 (L): H 8.740 8.740 8.623 0.117 RESID 225 (Q): N 118.131 118.131 118.185 -0.054 RESID 225 (Q): HA 3.967 3.967 2.960 1.007 RESID 225 (Q): C 178.196 178.196 177.933 0.263 RESID 225 (Q): CA 59.804 59.804 58.872 0.932 RESID 225 (Q): CB 27.997 27.997 28.356 -0.359 RESID 225 (Q): H 8.762 8.762 8.256 0.506 RESID 226 (Q): N 119.113 119.113 117.663 1.450 RESID 226 (Q): HA 3.963 3.963 3.889 0.074 RESID 226 (Q): C 177.938 177.938 178.185 -0.247 RESID 226 (Q): CA 58.794 58.794 57.970 0.824 RESID 226 (Q): CB 29.488 29.488 28.180 1.308 RESID 226 (Q): H 7.876 7.876 8.182 -0.306 RESID 227 (L): N 123.782 123.782 121.629 2.153 RESID 227 (L): HA 2.130 2.130 3.215 -1.085 RESID 227 (L): C 177.375 177.375 178.519 -1.144 RESID 227 (L): CA 59.200 59.200 57.698 1.502 RESID 227 (L): CB 41.624 41.624 41.933 -0.309 RESID 227 (L): H 7.029 7.029 7.143 -0.114 RESID 228 (V): N 119.694 119.694 118.515 1.179 RESID 228 (V): HA 2.766 2.766 3.235 -0.469 RESID 228 (V): C 178.577 178.577 178.253 0.324 RESID 228 (V): CA 66.455 66.455 66.216 0.239 RESID 228 (V): CB 31.304 31.304 31.399 -0.095 RESID 228 (V): H 7.972 7.972 7.466 0.506 RESID 229 (Q): N 119.975 119.975 115.475 4.500 RESID 229 (Q): HA 3.736 3.736 3.960 -0.224 RESID 229 (Q): C 178.367 178.367 177.972 0.395 RESID 229 (Q): CA 59.162 59.162 57.978 1.184 RESID 229 (Q): CB 28.056 28.056 27.899 0.157 RESID 229 (Q): H 8.106 8.106 7.881 0.225 RESID 230 (H): N 118.594 118.594 120.095 -1.501 RESID 230 (H): HA 4.007 4.007 4.470 -0.463 RESID 230 (H): C 177.663 177.663 177.140 0.523 RESID 230 (H): CA 60.239 60.239 58.781 1.458 RESID 230 (H): CB 30.642 30.642 29.896 0.746 RESID 230 (H): H 7.629 7.629 7.358 0.271 RESID 231 (Y): N 114.527 114.527 118.352 -3.825 RESID 231 (Y): HA 4.877 4.877 4.902 -0.025 RESID 231 (Y): C 175.464 175.464 177.834 -2.370 RESID 231 (Y): CA 60.105 60.105 59.878 0.227 RESID 231 (Y): CB 37.523 37.523 37.790 -0.267 RESID 231 (Y): H 7.451 7.451 7.994 -0.543 RESID 232 (S): N 114.292 114.292 115.186 -0.894 RESID 232 (S): HA 4.834 4.834 4.322 0.512 RESID 232 (S): C 175.106 175.106 175.880 -0.774 RESID 232 (S): CA 59.868 59.868 60.263 -0.395 RESID 232 (S): CB 63.342 63.342 62.925 0.417 RESID 232 (S): H 7.613 7.613 7.739 -0.126 RESID 233 (E): N 121.606 121.606 119.078 2.528 RESID 233 (E): HA 4.162 4.162 4.086 0.076 RESID 233 (E): C 176.709 176.709 177.098 -0.389 RESID 233 (E): CA 57.553 57.553 58.142 -0.589 RESID 233 (E): CB 30.558 30.558 30.316 0.242 RESID 233 (E): H 7.257 7.257 7.612 -0.355 RESID 234 (R): N 115.876 115.876 113.926 1.950 RESID 234 (R): HA 4.222 4.222 4.478 -0.256 RESID 234 (R): C 172.677 172.677 173.285 -0.608 RESID 234 (R): CA 54.614 54.614 54.605 0.009 RESID 234 (R): CB 31.710 31.710 31.440 0.270 RESID 234 (R): H 7.551 7.551 7.327 0.224 RESID 235 (A): N 121.840 121.840 121.863 -0.023 RESID 235 (A): HA 3.863 3.863 4.561 -0.699 RESID 235 (A): C 177.987 177.987 177.044 0.943 RESID 235 (A): CA 54.768 54.768 51.269 3.499 RESID 235 (A): CB 18.026 18.026 18.663 -0.637 RESID 235 (A): H 8.388 8.388 8.527 -0.139 RESID 236 (A): N 115.506 115.506 126.750 -11.244 RESID 236 (A): HA 3.977 3.977 4.281 -0.304 RESID 236 (A): C 176.713 176.713 177.393 -0.680 RESID 236 (A): CA 52.520 52.520 51.430 1.090 RESID 236 (A): CB 18.739 18.739 18.389 0.350 RESID 236 (A): H 8.231 8.231 8.650 -0.419 RESID 237 (G): N 105.045 105.045 104.830 0.215 RESID 237 (G): C 175.737 175.737 173.682 2.055 RESID 237 (G): CA 45.199 45.199 45.001 0.198 RESID 237 (G): H 8.229 8.229 8.042 0.187 RESID 238 (L): N 119.594 119.594 119.188 0.406 RESID 238 (L): HA 4.104 4.104 4.779 -0.675 RESID 238 (L): C 176.522 176.522 176.617 -0.095 RESID 238 (L): CA 54.433 54.433 52.690 1.743 RESID 238 (L): CB 42.327 42.327 44.659 -2.332 RESID 238 (L): H 8.053 8.053 7.704 0.349 RESID 239 (C): N 117.044 117.044 120.588 -3.544 RESID 239 (C): HA 4.239 4.239 4.337 -0.098 RESID 239 (C): C 173.217 173.217 174.183 -0.966 RESID 239 (C): CA 58.368 58.368 60.040 -1.672 RESID 239 (C): CB 28.708 28.708 28.010 0.698 RESID 239 (C): H 7.375 7.375 9.037 -1.662 RESID 240 (C): N 114.944 114.944 115.747 -0.803 RESID 240 (C): HA 4.441 4.441 4.729 -0.288 RESID 240 (C): C 170.418 170.418 173.611 -3.193 RESID 240 (C): CA 56.236 56.236 56.032 0.204 RESID 240 (C): CB 29.369 29.369 31.218 -1.849 RESID 240 (C): H 7.346 7.346 7.444 -0.098 RESID 241 (R): N 117.257 117.257 120.903 -3.646 RESID 241 (R): HA 4.058 4.058 4.280 -0.222 RESID 241 (R): C 174.896 174.896 175.258 -0.362 RESID 241 (R): CA 56.031 56.031 54.957 1.074 RESID 241 (R): CB 31.439 31.439 30.895 0.544 RESID 241 (R): H 7.880 7.880 8.380 -0.500 RESID 242 (L): N 120.246 120.246 121.731 -1.485 RESID 242 (L): HA 3.902 3.902 4.546 -0.644 RESID 242 (L): C 176.637 176.637 175.966 0.671 RESID 242 (L): CA 54.528 54.528 54.304 0.224 RESID 242 (L): CB 38.338 38.338 39.855 -1.517 RESID 242 (L): H 7.667 7.667 8.936 -1.269 RESID 243 (V): N 123.817 123.817 123.593 0.224 RESID 243 (V): HA 3.936 3.936 4.399 -0.463 RESID 243 (V): CA 64.709 64.709 60.495 4.213 RESID 243 (V): CB 34.113 34.113 31.278 2.835 RESID 243 (V): H 8.345 8.345 7.887 0.458 RESID 244 (V): HA 4.922 4.922 4.727 0.195 RESID 244 (V): CA 58.000 58.000 58.398 -0.398 RESID 244 (V): CB 34.925 34.925 33.355 1.570 RESID 245 (P): HA 3.859 3.859 4.797 -0.938 RESID 245 (P): C 176.361 176.361 175.662 0.699 RESID 245 (P): CA 61.513 61.513 61.520 -0.007 RESID 245 (P): CB 32.193 32.193 32.841 -0.648 RESID 246 (C): N 123.122 123.122 118.105 5.017 RESID 246 (C): HA 3.788 3.788 4.475 -0.687 RESID 246 (C): C 172.963 172.963 174.795 -1.832 RESID 246 (C): CA 60.225 60.225 58.473 1.752 RESID 246 (C): CB 27.792 27.792 27.148 0.644 RESID 246 (C): H 8.277 8.277 8.254 0.023 RESID 247 (H): N 125.838 125.838 127.132 -1.294 RESID 247 (H): HA 4.623 4.623 4.537 0.086 RESID 247 (H): C 174.280 174.280 173.893 0.387 RESID 247 (H): CA 56.225 56.225 54.766 1.459 RESID 247 (H): CB 29.394 29.394 30.549 -1.155 RESID 247 (H): H 8.367 8.367 8.485 -0.118 N HA C CA CB H RESID 151 (F): 6.356 0.032 -0.331 -0.250 0.968 1.236 RESID 152 (G): -2.004 ----- 1.362 2.702 ----- -1.918 RESID 153 (K): 6.576 -0.348 -1.363 1.153 -0.912 0.362 RESID 154 (L): 8.457 -0.273 0.788 0.717 0.072 -0.306 RESID 155 (G): 7.318 ----- -1.028 -1.493 ----- -0.236 RESID 156 (R): 0.581 -0.800 -0.203 2.101 0.563 0.674 RESID 157 (K): -0.782 -0.382 1.861 0.419 -0.486 0.500 RESID 158 (D): 0.053 0.015 0.063 -0.202 1.016 -0.366 RESID 159 (A): 0.808 -0.425 -0.724 0.208 0.045 0.263 RESID 160 (E): -2.529 -0.221 -1.815 1.134 -1.220 0.040 RESID 161 (R): -1.411 -0.147 0.794 0.241 -0.052 -0.571 RESID 162 (Q): -0.548 -0.331 1.398 0.849 -0.190 -0.087 RESID 163 (L): -0.981 -0.202 1.755 0.586 0.730 0.338 RESID 164 (L): 2.044 -0.092 -2.411 0.310 -1.676 0.414 RESID 165 (S): 0.741 0.068 -1.638 -1.229 0.533 -0.429 RESID 166 (F): 8.099 -0.597 0.825 3.360 -0.650 1.808 RESID 167 (G): 4.212 ----- 0.034 -0.183 ----- 0.545 RESID 168 (N): -0.497 0.230 ----- -2.235 -0.160 -0.549 RESID 169 (P): ----- -0.042 1.366 -1.292 0.412 ----- RESID 170 (R): 3.153 -0.477 -0.262 2.729 0.028 0.453 RESID 171 (G): 4.492 ----- 1.385 0.768 ----- 0.817 RESID 172 (T): 1.009 0.665 0.762 0.531 -1.837 0.344 RESID 173 (F): 0.639 0.171 -0.474 -0.068 1.553 0.633 RESID 174 (L): 0.423 0.037 0.242 0.349 0.468 0.151 RESID 175 (I): 0.571 1.062 -2.334 0.845 0.802 0.493 RESID 176 (R): -1.245 0.468 0.924 -1.494 1.680 0.843 RESID 177 (E): -0.191 -0.122 0.247 1.325 0.190 0.175 RESID 178 (S): -5.843 0.011 1.785 -0.084 0.544 -0.535 RESID 179 (E): 3.650 -0.012 0.875 -0.204 1.719 1.793 RESID 180 (T): -2.744 -0.035 1.274 0.974 1.758 0.516 RESID 181 (T): 1.422 -0.219 0.138 -0.452 -0.840 0.362 RESID 182 (K): 1.950 -0.252 0.503 0.858 -0.543 0.150 RESID 183 (G): 2.722 ----- -0.846 0.624 ----- -0.144 RESID 184 (A): -1.966 0.080 1.275 -1.038 -1.087 -0.013 RESID 185 (Y): 4.944 0.110 0.916 0.969 2.368 1.383 RESID 186 (S): 0.894 0.577 -0.655 -0.262 0.631 1.255 RESID 187 (L): 0.348 0.594 -0.408 -1.073 0.704 0.579 RESID 188 (S): 2.413 0.151 -1.430 1.216 1.448 0.705 RESID 189 (I): 1.232 -0.470 -0.017 1.414 1.910 0.287 RESID 190 (R): 2.757 0.067 -1.515 1.154 2.905 0.338 RESID 191 (D): 6.019 0.979 0.429 -0.574 1.729 1.430 RESID 192 (W): -0.675 -0.124 -1.167 2.758 1.048 1.222 RESID 193 (D): 3.472 -0.804 -2.614 -1.247 2.509 -2.591 RESID 194 (D): -0.757 0.375 0.393 0.065 0.532 -0.489 RESID 195 (M): 2.653 0.034 0.025 -0.322 -0.604 -0.117 RESID 196 (K): 0.045 -0.196 -0.401 0.371 0.933 0.705 RESID 197 (G): 1.090 ----- 2.614 -0.104 ----- -0.763 RESID 198 (D): 8.427 0.135 1.689 0.928 -0.608 0.979 RESID 199 (H): -2.981 -0.245 -1.349 0.658 -3.551 0.008 RESID 200 (V): -0.297 0.241 1.883 0.232 -0.305 0.394 RESID 201 (K): -1.398 -0.041 -0.460 1.176 2.111 -0.293 RESID 202 (H): -5.635 0.189 -0.736 -0.316 3.643 -0.072 RESID 203 (Y): -4.506 0.448 -0.229 0.533 3.114 0.460 RESID 204 (K): 0.537 0.280 -0.323 0.094 0.202 0.993 RESID 205 (I): 3.041 0.418 0.489 0.385 -1.471 0.790 RESID 206 (R): 1.416 -0.057 -0.754 0.851 0.230 0.007 RESID 207 (K): -2.003 -0.006 1.103 -0.080 1.004 0.110 RESID 208 (L): 3.669 0.151 0.488 -0.383 0.294 -0.148 RESID 209 (D): 2.892 -0.158 0.385 0.401 -0.801 0.083 RESID 210 (N): 2.411 -0.032 -0.381 0.160 -0.540 0.244 RESID 211 (G): 1.264 ----- -1.509 0.905 ----- -0.773 RESID 212 (G): 2.329 ----- 1.088 0.923 ----- 0.526 RESID 213 (Y): 2.353 0.237 2.302 1.044 -1.017 0.619 RESID 214 (Y): 0.257 -0.085 -1.138 1.433 0.710 0.963 RESID 215 (I): 0.546 0.396 0.449 0.982 1.727 1.341 RESID 216 (T): 2.315 0.361 ----- -1.838 -1.222 1.306 RESID 217 (T): ----- -0.938 0.305 0.880 0.242 ----- RESID 218 (R): -1.975 -0.199 -0.195 0.945 -0.349 0.303 RESID 219 (A): 1.763 -0.049 -1.988 -0.296 -0.697 0.390 RESID 220 (Q): 0.531 -0.132 1.924 -0.449 0.009 0.284 RESID 221 (F): -3.826 -0.067 0.381 0.867 0.762 0.131 RESID 222 (E): 3.485 -0.134 0.153 2.463 0.268 0.319 RESID 223 (T): -7.922 0.111 -0.104 -0.746 1.214 -0.177 RESID 224 (L): -1.596 -0.228 0.318 -0.531 1.395 0.117 RESID 225 (Q): -0.054 1.007 0.263 0.932 -0.359 0.506 RESID 226 (Q): 1.450 0.074 -0.247 0.824 1.308 -0.306 RESID 227 (L): 2.153 -1.085 -1.144 1.502 -0.309 -0.114 RESID 228 (V): 1.179 -0.469 0.324 0.239 -0.095 0.506 RESID 229 (Q): 4.500 -0.224 0.395 1.184 0.157 0.225 RESID 230 (H): -1.501 -0.463 0.523 1.458 0.746 0.271 RESID 231 (Y): -3.825 -0.025 -2.370 0.227 -0.267 -0.543 RESID 232 (S): -0.894 0.512 -0.774 -0.395 0.417 -0.126 RESID 233 (E): 2.528 0.076 -0.389 -0.589 0.242 -0.355 RESID 234 (R): 1.950 -0.256 -0.608 0.009 0.270 0.224 RESID 235 (A): -0.023 -0.699 0.943 3.499 -0.637 -0.139 RESID 236 (A): -11.244 -0.304 -0.680 1.090 0.350 -0.419 RESID 237 (G): 0.215 ----- 2.055 0.198 ----- 0.187 RESID 238 (L): 0.406 -0.675 -0.095 1.743 -2.332 0.349 RESID 239 (C): -3.544 -0.098 -0.966 -1.672 0.698 -1.662 RESID 240 (C): -0.803 -0.288 -3.193 0.204 -1.849 -0.098 RESID 241 (R): -3.646 -0.222 -0.362 1.074 0.544 -0.500 RESID 242 (L): -1.485 -0.644 0.671 0.224 -1.517 -1.269 RESID 243 (V): 0.224 -0.463 ----- 4.213 2.835 0.458 RESID 244 (V): ----- 0.195 ----- -0.398 1.570 ----- RESID 245 (P): ----- -0.938 0.699 -0.007 -0.648 ----- RESID 246 (C): 5.017 -0.687 -1.832 1.752 0.644 0.023 RESID 247 (H): -1.294 0.086 0.387 1.459 -1.155 -0.118 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 94 Average Difference: -0.755 +/- 3.323 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 107 Average Difference: 0.032 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 94 Average Difference: 0.001 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 98 Average Difference: -0.492 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 89 Average Difference: -0.297 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 94 Average Difference: -0.182 +/- 0.707 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.360 4.600 RESID 150 (Y): HA 5.227 5.227 4.448 0.779 RESID 150 (Y): C 175.438 175.438 175.102 0.336 RESID 150 (Y): CA 58.736 58.736 57.597 1.139 RESID 150 (Y): CB 38.144 38.144 38.330 -0.186 RESID 150 (Y): H 7.694 7.694 8.460 -0.766 RESID 151 (F): N 128.698 128.698 124.302 4.396 RESID 151 (F): HA 4.408 4.408 4.383 0.025 RESID 151 (F): C 175.543 175.543 175.744 -0.201 RESID 151 (F): CA 57.419 57.419 57.781 -0.362 RESID 151 (F): CB 40.339 40.339 38.530 1.809 RESID 151 (F): H 9.252 9.252 8.730 0.522 RESID 152 (G): N 104.455 104.455 108.214 -3.759 RESID 152 (G): C 173.958 173.958 173.351 0.607 RESID 152 (G): CA 47.545 47.545 44.579 2.966 RESID 152 (G): H 5.553 5.553 7.760 -2.207 RESID 153 (K): N 127.586 127.586 122.614 4.972 RESID 153 (K): HA 4.209 4.209 4.552 -0.343 RESID 153 (K): C 174.488 174.488 175.559 -1.071 RESID 153 (K): CA 56.995 56.995 56.021 0.974 RESID 153 (K): CB 31.149 31.149 31.069 0.080 RESID 153 (K): H 8.704 8.704 8.347 0.357 RESID 154 (L): N 128.976 128.976 119.775 9.201 RESID 154 (L): HA 4.400 4.400 4.758 -0.358 RESID 154 (L): C 175.738 175.738 174.988 0.750 RESID 154 (L): CA 54.836 54.836 54.614 0.222 RESID 154 (L): CB 44.584 44.584 44.571 0.013 RESID 154 (L): H 7.599 7.599 7.775 -0.176 RESID 155 (G): N 114.557 114.557 106.428 8.129 RESID 155 (G): C 173.229 173.229 175.000 -1.771 RESID 155 (G): CA 44.951 44.951 46.275 -1.324 RESID 155 (G): H 9.117 9.117 8.454 0.663 RESID 156 (R): N 121.869 121.869 121.202 0.667 RESID 156 (R): HA 3.441 3.441 4.238 -0.797 RESID 156 (R): C 177.951 177.951 178.393 -0.442 RESID 156 (R): CA 60.646 60.646 57.724 2.921 RESID 156 (R): CB 31.081 31.081 30.278 0.803 RESID 156 (R): H 8.583 8.583 7.951 0.632 RESID 157 (K): N 118.128 118.128 119.983 -1.855 RESID 157 (K): HA 3.952 3.952 4.241 -0.289 RESID 157 (K): C 179.835 179.835 178.342 1.493 RESID 157 (K): CA 59.567 59.567 59.226 0.341 RESID 157 (K): CB 31.338 31.338 31.962 -0.625 RESID 157 (K): H 8.716 8.716 8.509 0.207 RESID 158 (D): N 120.485 120.485 119.950 0.535 RESID 158 (D): HA 4.416 4.416 4.267 0.149 RESID 158 (D): C 178.566 178.566 178.191 0.375 RESID 158 (D): CA 57.221 57.221 58.701 -1.480 RESID 158 (D): CB 40.631 40.631 39.817 0.814 RESID 158 (D): H 8.121 8.121 8.884 -0.763 RESID 159 (A): N 122.311 122.311 121.795 0.516 RESID 159 (A): HA 3.771 3.771 4.143 -0.372 RESID 159 (A): C 179.212 179.212 179.478 -0.266 RESID 159 (A): CA 55.347 55.347 54.857 0.490 RESID 159 (A): CB 18.347 18.347 18.573 -0.226 RESID 159 (A): H 8.555 8.555 8.321 0.234 RESID 160 (E): N 115.994 115.994 118.257 -2.263 RESID 160 (E): HA 3.768 3.768 3.969 -0.201 RESID 160 (E): C 177.305 177.305 179.305 -2.000 RESID 160 (E): CA 60.672 60.672 59.402 1.270 RESID 160 (E): CB 28.416 28.416 29.685 -1.269 RESID 160 (E): H 8.300 8.300 7.975 0.325 RESID 161 (R): N 117.450 117.450 118.715 -1.265 RESID 161 (R): HA 3.876 3.876 3.955 -0.079 RESID 161 (R): C 179.290 179.290 178.839 0.451 RESID 161 (R): CA 59.310 59.310 59.093 0.217 RESID 161 (R): CB 29.982 29.982 29.950 0.033 RESID 161 (R): H 7.784 7.784 8.424 -0.640 RESID 162 (Q): N 117.113 117.113 119.728 -2.615 RESID 162 (Q): HA 3.867 3.867 3.876 -0.009 RESID 162 (Q): C 179.546 179.546 178.037 1.509 RESID 162 (Q): CA 59.001 59.001 57.945 1.056 RESID 162 (Q): CB 28.535 28.535 28.171 0.364 RESID 162 (Q): H 7.816 7.816 8.440 -0.624 RESID 163 (L): N 119.516 119.516 118.491 1.025 RESID 163 (L): HA 3.820 3.820 4.111 -0.291 RESID 163 (L): C 179.443 179.443 176.692 2.751 RESID 163 (L): CA 57.973 57.973 56.693 1.280 RESID 163 (L): CB 43.303 43.303 42.207 1.096 RESID 163 (L): H 8.251 8.251 8.032 0.219 RESID 164 (L): N 117.732 117.732 113.705 4.027 RESID 164 (L): HA 4.204 4.204 4.380 -0.176 RESID 164 (L): C 175.694 175.694 176.880 -1.186 RESID 164 (L): CA 55.596 55.596 53.996 1.600 RESID 164 (L): CB 39.922 39.922 42.205 -2.283 RESID 164 (L): H 8.065 8.065 7.179 0.886 RESID 165 (S): N 116.327 116.327 115.741 0.586 RESID 165 (S): HA 4.306 4.306 4.087 0.219 RESID 165 (S): C 173.599 173.599 175.303 -1.704 RESID 165 (S): CA 59.789 59.789 60.872 -1.083 RESID 165 (S): CB 64.024 64.024 62.979 1.045 RESID 165 (S): H 7.044 7.044 7.353 -0.309 RESID 166 (F): N 123.590 123.590 117.740 5.850 RESID 166 (F): HA 4.322 4.322 4.615 -0.293 RESID 166 (F): C 176.883 176.883 177.019 -0.136 RESID 166 (F): CA 59.921 59.921 58.070 1.851 RESID 166 (F): CB 39.126 39.126 39.105 0.021 RESID 166 (F): H 8.551 8.551 6.979 1.572 RESID 167 (G): N 113.780 113.780 106.062 7.718 RESID 167 (G): C 174.067 174.067 174.381 -0.314 RESID 167 (G): CA 44.712 44.712 44.742 -0.030 RESID 167 (G): H 8.274 8.274 8.429 -0.155 RESID 168 (N): N 119.981 119.981 119.173 0.808 RESID 168 (N): HA 5.072 5.072 4.612 0.460 RESID 168 (N): CA 50.267 50.267 50.832 -0.565 RESID 168 (N): CB 38.625 38.625 36.986 1.639 RESID 168 (N): H 6.968 6.968 8.316 -1.348 RESID 169 (P): HA 4.495 4.495 4.531 -0.036 RESID 169 (P): C 177.812 177.812 176.670 1.142 RESID 169 (P): CA 61.606 61.606 62.680 -1.074 RESID 169 (P): CB 33.212 33.212 32.749 0.463 RESID 170 (R): N 123.256 123.256 119.895 3.361 RESID 170 (R): HA 3.827 3.827 4.021 -0.194 RESID 170 (R): C 176.996 176.996 177.121 -0.125 RESID 170 (R): CA 58.878 58.878 57.184 1.694 RESID 170 (R): CB 29.917 29.917 29.558 0.359 RESID 170 (R): H 8.706 8.706 8.415 0.291 RESID 171 (G): N 114.429 114.429 110.459 3.970 RESID 171 (G): C 176.003 176.003 173.994 2.009 RESID 171 (G): CA 45.797 45.797 44.056 1.741 RESID 171 (G): H 9.521 9.521 8.149 1.372 RESID 172 (T): N 120.873 120.873 120.416 0.457 RESID 172 (T): HA 5.278 5.278 4.432 0.846 RESID 172 (T): C 174.172 174.172 173.100 1.072 RESID 172 (T): CA 64.712 64.712 63.138 1.574 RESID 172 (T): CB 67.854 67.854 68.009 -0.155 RESID 172 (T): H 7.842 7.842 7.191 0.651 RESID 173 (F): N 122.731 122.731 125.411 -2.680 RESID 173 (F): HA 6.031 6.031 5.446 0.585 RESID 173 (F): C 172.323 172.323 174.316 -1.993 RESID 173 (F): CA 55.355 55.355 54.663 0.693 RESID 173 (F): CB 44.674 44.674 42.729 1.945 RESID 173 (F): H 8.322 8.322 7.885 0.437 RESID 174 (L): N 114.345 114.345 118.083 -3.738 RESID 174 (L): HA 4.789 4.789 5.181 -0.392 RESID 174 (L): C 174.904 174.904 174.958 -0.054 RESID 174 (L): CA 54.643 54.643 54.099 0.544 RESID 174 (L): CB 45.523 45.523 45.874 -0.351 RESID 174 (L): H 8.963 8.963 9.202 -0.239 RESID 175 (I): N 119.920 119.920 120.477 -0.557 RESID 175 (I): HA 5.622 5.622 4.542 1.080 RESID 175 (I): C 172.685 172.685 175.743 -3.058 RESID 175 (I): CA 60.470 60.470 60.141 0.330 RESID 175 (I): CB 40.167 40.167 37.002 3.165 RESID 175 (I): H 9.366 9.366 8.505 0.861 RESID 176 (R): N 124.071 124.071 126.728 -2.657 RESID 176 (R): HA 5.195 5.195 4.940 0.255 RESID 176 (R): C 175.314 175.314 175.025 0.289 RESID 176 (R): CA 52.515 52.515 53.444 -0.929 RESID 176 (R): CB 34.349 34.349 32.890 1.459 RESID 176 (R): H 9.102 9.102 8.403 0.699 RESID 177 (E): N 121.893 121.893 120.965 0.928 RESID 177 (E): HA 4.198 4.198 4.418 -0.220 RESID 177 (E): C 176.503 176.503 176.020 0.483 RESID 177 (E): CA 58.251 58.251 56.478 1.772 RESID 177 (E): CB 30.408 30.408 30.776 -0.368 RESID 177 (E): H 8.838 8.838 8.684 0.154 RESID 178 (S): N 115.898 115.898 116.678 -0.780 RESID 178 (S): HA 4.688 4.688 4.462 0.226 RESID 178 (S): C 176.500 176.500 174.961 1.539 RESID 178 (S): CA 57.187 57.187 57.499 -0.312 RESID 178 (S): CB 63.865 63.865 63.698 0.167 RESID 178 (S): H 7.847 7.847 8.471 -0.624 RESID 179 (E): N 131.171 131.171 127.242 3.929 RESID 179 (E): HA 4.197 4.197 4.243 -0.046 RESID 179 (E): C 178.436 178.436 177.274 1.162 RESID 179 (E): CA 58.352 58.352 58.437 -0.085 RESID 179 (E): CB 31.059 31.059 29.708 1.351 RESID 179 (E): H 10.901 10.901 9.062 1.839 RESID 180 (T): N 109.814 109.814 112.422 -2.608 RESID 180 (T): HA 4.239 4.239 4.442 -0.203 RESID 180 (T): C 175.768 175.768 173.481 2.287 RESID 180 (T): CA 63.440 63.440 61.762 1.678 RESID 180 (T): CB 70.734 70.734 69.803 0.931 RESID 180 (T): H 8.271 8.271 7.623 0.648 RESID 181 (T): N 119.865 119.865 119.587 0.278 RESID 181 (T): HA 4.389 4.389 4.522 -0.133 RESID 181 (T): C 173.086 173.086 172.854 0.232 RESID 181 (T): CA 61.269 61.269 61.548 -0.279 RESID 181 (T): CB 70.122 70.122 70.899 -0.777 RESID 181 (T): H 7.822 7.822 7.194 0.628 RESID 182 (K): N 128.057 128.057 127.482 0.575 RESID 182 (K): HA 4.115 4.115 4.480 -0.365 RESID 182 (K): C 178.198 178.198 177.755 0.443 RESID 182 (K): CA 57.662 57.662 56.128 1.534 RESID 182 (K): CB 31.598 31.598 32.538 -0.940 RESID 182 (K): H 8.541 8.541 8.475 0.066 RESID 183 (G): N 114.078 114.078 110.466 3.612 RESID 183 (G): C 173.097 173.097 173.589 -0.492 RESID 183 (G): CA 45.460 45.460 45.174 0.286 RESID 183 (G): H 8.795 8.795 8.759 0.036 RESID 184 (A): N 121.093 121.093 121.656 -0.563 RESID 184 (A): HA 4.915 4.915 4.950 -0.035 RESID 184 (A): C 176.073 176.073 174.918 1.155 RESID 184 (A): CA 49.746 49.746 50.540 -0.794 RESID 184 (A): CB 20.172 20.172 21.326 -1.154 RESID 184 (A): H 7.564 7.564 7.358 0.206 RESID 185 (Y): N 117.702 117.702 116.801 0.901 RESID 185 (Y): HA 5.180 5.180 4.891 0.289 RESID 185 (Y): C 174.304 174.304 173.347 0.957 RESID 185 (Y): CA 57.031 57.031 56.003 1.028 RESID 185 (Y): CB 42.523 42.523 41.128 1.395 RESID 185 (Y): H 8.936 8.936 7.937 0.999 RESID 186 (S): N 116.540 116.540 114.339 2.201 RESID 186 (S): HA 5.628 5.628 5.103 0.525 RESID 186 (S): C 172.810 172.810 172.880 -0.070 RESID 186 (S): CA 56.897 56.897 57.180 -0.283 RESID 186 (S): CB 65.317 65.317 66.516 -1.199 RESID 186 (S): H 9.777 9.777 9.197 0.580 RESID 187 (L): N 129.614 129.614 127.251 2.363 RESID 187 (L): HA 5.265 5.265 4.832 0.433 RESID 187 (L): C 174.969 174.969 175.320 -0.351 RESID 187 (L): CA 53.688 53.688 53.922 -0.234 RESID 187 (L): CB 43.853 43.853 42.917 0.936 RESID 187 (L): H 9.657 9.657 9.053 0.604 RESID 188 (S): N 126.012 126.012 124.783 1.229 RESID 188 (S): HA 5.325 5.325 5.239 0.086 RESID 188 (S): C 172.258 172.258 173.843 -1.585 RESID 188 (S): CA 58.618 58.618 58.671 -0.053 RESID 188 (S): CB 65.130 65.130 63.845 1.285 RESID 188 (S): H 9.166 9.166 8.751 0.415 RESID 189 (I): N 123.475 123.475 119.432 4.043 RESID 189 (I): HA 4.813 4.813 4.663 0.150 RESID 189 (I): C 174.311 174.311 174.041 0.270 RESID 189 (I): CA 59.760 59.760 58.404 1.356 RESID 189 (I): CB 44.034 44.034 41.270 2.764 RESID 189 (I): H 9.047 9.047 8.966 0.081 RESID 190 (R): N 127.235 127.235 125.260 1.975 RESID 190 (R): HA 4.376 4.376 4.336 0.040 RESID 190 (R): C 172.691 172.691 174.524 -1.833 RESID 190 (R): CA 56.507 56.507 56.429 0.078 RESID 190 (R): CB 31.700 31.700 29.866 1.834 RESID 190 (R): H 9.005 9.005 8.453 0.552 RESID 191 (D): N 130.124 130.124 125.240 4.884 RESID 191 (D): HA 5.354 5.354 4.419 0.935 RESID 191 (D): C 174.454 174.454 174.573 -0.119 RESID 191 (D): CA 51.797 51.797 52.359 -0.562 RESID 191 (D): CB 45.171 45.171 43.399 1.772 RESID 191 (D): H 9.150 9.150 7.765 1.385 RESID 192 (W): N 120.960 120.960 122.608 -1.648 RESID 192 (W): HA 4.891 4.891 5.019 -0.128 RESID 192 (W): C 174.992 174.992 175.843 -0.851 RESID 192 (W): CA 57.815 57.815 54.907 2.908 RESID 192 (W): CB 33.061 33.061 31.618 1.443 RESID 192 (W): H 8.367 8.367 7.512 0.855 RESID 193 (D): N 122.767 122.767 118.432 4.335 RESID 193 (D): HA 3.870 3.870 4.636 -0.766 RESID 193 (D): C 173.852 173.852 176.503 -2.651 RESID 193 (D): CA 53.519 53.519 55.136 -1.617 RESID 193 (D): CB 43.310 43.310 41.426 1.884 RESID 193 (D): H 6.718 6.718 9.088 -2.370 RESID 194 (D): N 115.219 115.219 116.383 -1.164 RESID 194 (D): HA 3.850 3.850 3.424 0.426 RESID 194 (D): C 176.269 176.269 175.944 0.325 RESID 194 (D): CA 55.552 55.552 55.441 0.111 RESID 194 (D): CB 40.575 40.575 39.969 0.605 RESID 194 (D): H 7.862 7.862 8.386 -0.524 RESID 195 (M): N 118.867 118.867 116.424 2.443 RESID 195 (M): HA 4.367 4.367 4.320 0.047 RESID 195 (M): C 177.608 177.608 177.573 0.035 RESID 195 (M): CA 56.737 56.737 57.131 -0.394 RESID 195 (M): CB 33.619 33.619 34.069 -0.451 RESID 195 (M): H 8.164 8.164 8.737 -0.573 RESID 196 (K): N 118.981 118.981 118.855 0.126 RESID 196 (K): HA 4.076 4.076 4.255 -0.179 RESID 196 (K): C 177.446 177.446 177.659 -0.213 RESID 196 (K): CA 56.146 56.146 55.888 0.258 RESID 196 (K): CB 33.482 33.482 32.452 1.030 RESID 196 (K): H 9.193 9.193 8.891 0.302 RESID 197 (G): N 108.873 108.873 107.420 1.453 RESID 197 (G): C 175.457 175.457 172.983 2.474 RESID 197 (G): CA 45.187 45.187 45.124 0.063 RESID 197 (G): H 7.456 7.456 8.231 -0.775 RESID 198 (D): N 127.134 127.134 118.051 9.083 RESID 198 (D): HA 5.128 5.128 4.868 0.260 RESID 198 (D): C 175.202 175.202 173.359 1.843 RESID 198 (D): CA 55.502 55.502 54.167 1.335 RESID 198 (D): CB 41.519 41.519 42.277 -0.758 RESID 198 (D): H 8.860 8.860 7.981 0.879 RESID 199 (H): N 119.757 119.757 120.697 -0.940 RESID 199 (H): HA 4.730 4.730 4.849 -0.119 RESID 199 (H): C 171.030 171.030 172.926 -1.896 RESID 199 (H): CA 55.924 55.924 55.750 0.174 RESID 199 (H): CB 29.531 29.531 33.570 -4.039 RESID 199 (H): H 8.507 8.507 8.299 0.208 RESID 200 (V): N 119.858 119.858 119.216 0.642 RESID 200 (V): HA 4.785 4.785 4.615 0.170 RESID 200 (V): C 175.163 175.163 173.933 1.230 RESID 200 (V): CA 60.291 60.291 60.698 -0.407 RESID 200 (V): CB 34.530 34.530 34.826 -0.296 RESID 200 (V): H 8.705 8.705 8.601 0.104 RESID 201 (K): N 125.858 125.858 123.862 1.996 RESID 201 (K): HA 4.414 4.414 4.391 0.023 RESID 201 (K): C 173.985 173.985 173.774 0.211 RESID 201 (K): CA 55.461 55.461 53.765 1.696 RESID 201 (K): CB 38.261 38.261 36.586 1.675 RESID 201 (K): H 8.653 8.653 8.778 -0.125 RESID 202 (H): N 118.633 118.633 120.796 -2.163 RESID 202 (H): HA 5.677 5.677 5.341 0.336 RESID 202 (H): C 174.457 174.457 174.768 -0.311 RESID 202 (H): CA 54.413 54.413 54.522 -0.109 RESID 202 (H): CB 34.245 34.245 32.365 1.880 RESID 202 (H): H 8.506 8.506 8.235 0.271 RESID 203 (Y): N 122.086 122.086 124.925 -2.839 RESID 203 (Y): HA 4.954 4.954 4.619 0.335 RESID 203 (Y): C 175.117 175.117 174.925 0.192 RESID 203 (Y): CA 56.986 56.986 56.032 0.954 RESID 203 (Y): CB 41.477 41.477 39.448 2.029 RESID 203 (Y): H 9.882 9.882 9.076 0.806 RESID 204 (K): N 125.076 125.076 125.574 -0.498 RESID 204 (K): HA 4.538 4.538 4.278 0.260 RESID 204 (K): C 175.565 175.565 175.812 -0.247 RESID 204 (K): CA 56.260 56.260 56.071 0.189 RESID 204 (K): CB 32.482 32.482 32.150 0.332 RESID 204 (K): H 9.643 9.643 8.734 0.909 RESID 205 (I): N 127.477 127.477 125.900 1.577 RESID 205 (I): HA 4.400 4.400 3.954 0.446 RESID 205 (I): C 175.288 175.288 174.328 0.960 RESID 205 (I): CA 60.355 60.355 59.651 0.703 RESID 205 (I): CB 39.420 39.420 40.323 -0.903 RESID 205 (I): H 9.119 9.119 7.903 1.216 RESID 206 (R): N 126.517 126.517 124.504 2.013 RESID 206 (R): HA 4.619 4.619 4.534 0.085 RESID 206 (R): C 173.595 173.595 174.182 -0.587 RESID 206 (R): CA 54.119 54.119 54.010 0.109 RESID 206 (R): CB 33.001 33.001 32.648 0.353 RESID 206 (R): H 8.165 8.165 8.219 -0.054 RESID 207 (K): N 119.528 119.528 125.473 -5.945 RESID 207 (K): HA 4.922 4.922 4.561 0.361 RESID 207 (K): C 177.308 177.308 176.276 1.032 RESID 207 (K): CA 54.149 54.149 55.110 -0.961 RESID 207 (K): CB 35.274 35.274 32.917 2.357 RESID 207 (K): H 8.464 8.464 8.521 -0.057 RESID 208 (L): N 129.722 129.722 127.543 2.179 RESID 208 (L): HA 4.435 4.435 4.358 0.077 RESID 208 (L): C 178.250 178.250 178.217 0.033 RESID 208 (L): CA 54.456 54.456 55.261 -0.805 RESID 208 (L): CB 43.001 43.001 42.712 0.289 RESID 208 (L): H 8.645 8.645 8.704 -0.059 RESID 209 (D): N 124.604 124.604 120.996 3.608 RESID 209 (D): HA 4.272 4.272 4.397 -0.125 RESID 209 (D): C 176.929 176.929 176.407 0.522 RESID 209 (D): CA 56.874 56.874 56.518 0.356 RESID 209 (D): CB 40.172 40.172 41.046 -0.874 RESID 209 (D): H 8.824 8.824 8.738 0.086 RESID 210 (N): N 116.327 116.327 113.739 2.588 RESID 210 (N): HA 4.643 4.643 4.580 0.063 RESID 210 (N): C 174.877 174.877 175.672 -0.795 RESID 210 (N): CA 52.879 52.879 52.885 -0.006 RESID 210 (N): CB 37.939 37.939 38.554 -0.615 RESID 210 (N): H 8.341 8.341 8.083 0.258 RESID 211 (G): N 107.738 107.738 107.895 -0.157 RESID 211 (G): C 172.971 172.971 174.036 -1.065 RESID 211 (G): CA 45.442 45.442 44.506 0.936 RESID 211 (G): H 7.485 7.485 8.275 -0.790 RESID 212 (G): N 109.568 109.568 106.831 2.737 RESID 212 (G): C 173.174 173.174 171.948 1.226 RESID 212 (G): CA 44.363 44.363 43.099 1.264 RESID 212 (G): H 8.177 8.177 7.591 0.586 RESID 213 (Y): N 117.910 117.910 115.613 2.297 RESID 213 (Y): HA 5.575 5.575 5.277 0.298 RESID 213 (Y): C 177.165 177.165 174.738 2.427 RESID 213 (Y): CA 57.685 57.685 56.878 0.807 RESID 213 (Y): CB 41.612 41.612 43.069 -1.457 RESID 213 (Y): H 9.351 9.351 8.841 0.510 RESID 214 (Y): N 116.298 116.298 115.665 0.633 RESID 214 (Y): HA 5.245 5.245 5.243 0.002 RESID 214 (Y): C 172.594 172.594 173.655 -1.061 RESID 214 (Y): CA 57.892 57.892 56.970 0.922 RESID 214 (Y): CB 41.156 41.156 40.820 0.336 RESID 214 (Y): H 9.170 9.170 8.111 1.059 RESID 215 (I): N 120.631 120.631 119.614 1.017 RESID 215 (I): HA 4.463 4.463 4.187 0.276 RESID 215 (I): C 176.853 176.853 176.050 0.803 RESID 215 (I): CA 63.389 63.389 61.203 2.186 RESID 215 (I): CB 40.382 40.382 38.516 1.866 RESID 215 (I): H 9.794 9.794 8.507 1.287 RESID 216 (T): N 114.647 114.647 113.586 1.061 RESID 216 (T): HA 5.135 5.135 4.748 0.387 RESID 216 (T): CA 58.086 58.086 60.859 -2.773 RESID 216 (T): CB 69.977 69.977 71.817 -1.840 RESID 216 (T): H 8.851 8.851 7.602 1.249 RESID 217 (T): HA 3.337 3.337 4.153 -0.816 RESID 217 (T): C 175.574 175.574 175.246 0.328 RESID 217 (T): CA 64.861 64.861 63.358 1.503 RESID 217 (T): CB 68.837 68.837 68.656 0.181 RESID 218 (R): N 118.089 118.089 120.111 -2.022 RESID 218 (R): HA 4.099 4.099 4.314 -0.215 RESID 218 (R): C 175.508 175.508 175.667 -0.159 RESID 218 (R): CA 57.080 57.080 56.038 1.042 RESID 218 (R): CB 30.414 30.414 30.786 -0.372 RESID 218 (R): H 7.845 7.845 7.567 0.278 RESID 219 (A): N 124.301 124.301 122.548 1.753 RESID 219 (A): HA 4.329 4.329 4.413 -0.084 RESID 219 (A): C 172.715 172.715 174.931 -2.216 RESID 219 (A): CA 51.826 51.826 52.163 -0.337 RESID 219 (A): CB 19.726 19.726 20.226 -0.500 RESID 219 (A): H 7.795 7.795 7.354 0.441 RESID 220 (Q): N 119.702 119.702 119.627 0.075 RESID 220 (Q): HA 5.053 5.053 5.159 -0.106 RESID 220 (Q): C 175.431 175.431 173.720 1.711 RESID 220 (Q): CA 53.347 53.347 54.172 -0.825 RESID 220 (Q): CB 31.406 31.406 31.303 0.103 RESID 220 (Q): H 7.785 7.785 7.620 0.165 RESID 221 (F): N 118.122 118.122 121.760 -3.638 RESID 221 (F): HA 4.890 4.890 4.967 -0.077 RESID 221 (F): C 175.854 175.854 175.520 0.334 RESID 221 (F): CA 57.106 57.106 56.339 0.767 RESID 221 (F): CB 44.030 44.030 43.386 0.644 RESID 221 (F): H 9.237 9.237 9.177 0.060 RESID 222 (E): N 122.100 122.100 118.300 3.800 RESID 222 (E): HA 4.221 4.221 4.423 -0.202 RESID 222 (E): C 176.880 176.880 176.400 0.480 RESID 222 (E): CA 59.536 59.536 57.265 2.271 RESID 222 (E): CB 30.727 30.727 30.383 0.344 RESID 222 (E): H 9.104 9.104 8.972 0.132 RESID 223 (T): N 101.818 101.818 110.536 -8.718 RESID 223 (T): HA 4.924 4.924 4.719 0.205 RESID 223 (T): C 174.750 174.750 174.843 -0.093 RESID 223 (T): CA 58.343 58.343 59.678 -1.335 RESID 223 (T): CB 73.230 73.230 71.718 1.512 RESID 223 (T): H 7.345 7.345 7.546 -0.201 RESID 224 (L): N 121.049 121.049 121.669 -0.620 RESID 224 (L): HA 3.641 3.641 3.960 -0.319 RESID 224 (L): C 178.340 178.340 178.009 0.331 RESID 224 (L): CA 57.040 57.040 57.484 -0.444 RESID 224 (L): CB 41.998 41.998 40.759 1.239 RESID 224 (L): H 8.740 8.740 8.429 0.311 RESID 225 (Q): N 118.131 118.131 119.240 -1.109 RESID 225 (Q): HA 3.967 3.967 3.036 0.931 RESID 225 (Q): C 178.196 178.196 177.993 0.203 RESID 225 (Q): CA 59.804 59.804 58.872 0.932 RESID 225 (Q): CB 27.997 27.997 28.347 -0.350 RESID 225 (Q): H 8.762 8.762 8.387 0.375 RESID 226 (Q): N 119.113 119.113 117.200 1.913 RESID 226 (Q): HA 3.963 3.963 3.937 0.026 RESID 226 (Q): C 177.938 177.938 178.171 -0.233 RESID 226 (Q): CA 58.794 58.794 58.131 0.663 RESID 226 (Q): CB 29.488 29.488 28.249 1.239 RESID 226 (Q): H 7.876 7.876 8.130 -0.254 RESID 227 (L): N 123.782 123.782 121.578 2.204 RESID 227 (L): HA 2.130 2.130 2.817 -0.687 RESID 227 (L): C 177.375 177.375 178.440 -1.065 RESID 227 (L): CA 59.200 59.200 57.415 1.785 RESID 227 (L): CB 41.624 41.624 41.761 -0.137 RESID 227 (L): H 7.029 7.029 7.009 0.020 RESID 228 (V): N 119.694 119.694 118.587 1.107 RESID 228 (V): HA 2.766 2.766 3.307 -0.541 RESID 228 (V): C 178.577 178.577 178.284 0.293 RESID 228 (V): CA 66.455 66.455 66.170 0.285 RESID 228 (V): CB 31.304 31.304 31.216 0.088 RESID 228 (V): H 7.972 7.972 8.030 -0.058 RESID 229 (Q): N 119.975 119.975 116.798 3.177 RESID 229 (Q): HA 3.736 3.736 3.887 -0.151 RESID 229 (Q): C 178.367 178.367 178.128 0.239 RESID 229 (Q): CA 59.162 59.162 58.721 0.441 RESID 229 (Q): CB 28.056 28.056 28.164 -0.108 RESID 229 (Q): H 8.106 8.106 7.844 0.262 RESID 230 (H): N 118.594 118.594 119.883 -1.289 RESID 230 (H): HA 4.007 4.007 4.517 -0.510 RESID 230 (H): C 177.663 177.663 177.433 0.230 RESID 230 (H): CA 60.239 60.239 58.893 1.346 RESID 230 (H): CB 30.642 30.642 29.948 0.694 RESID 230 (H): H 7.629 7.629 7.455 0.174 RESID 231 (Y): N 114.527 114.527 116.854 -2.327 RESID 231 (Y): HA 4.877 4.877 5.060 -0.183 RESID 231 (Y): C 175.464 175.464 177.154 -1.690 RESID 231 (Y): CA 60.105 60.105 58.981 1.124 RESID 231 (Y): CB 37.523 37.523 37.836 -0.313 RESID 231 (Y): H 7.451 7.451 8.256 -0.805 RESID 232 (S): N 114.292 114.292 115.576 -1.284 RESID 232 (S): HA 4.834 4.834 4.619 0.215 RESID 232 (S): C 175.106 175.106 175.826 -0.720 RESID 232 (S): CA 59.868 59.868 59.734 0.133 RESID 232 (S): CB 63.342 63.342 63.336 0.007 RESID 232 (S): H 7.613 7.613 7.462 0.151 RESID 233 (E): N 121.606 121.606 119.821 1.785 RESID 233 (E): HA 4.162 4.162 4.160 0.002 RESID 233 (E): C 176.709 176.709 177.055 -0.346 RESID 233 (E): CA 57.553 57.553 57.716 -0.163 RESID 233 (E): CB 30.558 30.558 30.211 0.347 RESID 233 (E): H 7.257 7.257 7.814 -0.557 RESID 234 (R): N 115.876 115.876 115.595 0.281 RESID 234 (R): HA 4.222 4.222 4.536 -0.314 RESID 234 (R): C 172.677 172.677 173.719 -1.042 RESID 234 (R): CA 54.614 54.614 54.104 0.510 RESID 234 (R): CB 31.710 31.710 31.717 -0.007 RESID 234 (R): H 7.551 7.551 7.382 0.169 RESID 235 (A): N 121.840 121.840 121.492 0.348 RESID 235 (A): HA 3.863 3.863 4.674 -0.811 RESID 235 (A): C 177.987 177.987 176.641 1.346 RESID 235 (A): CA 54.768 54.768 51.207 3.561 RESID 235 (A): CB 18.026 18.026 19.518 -1.492 RESID 235 (A): H 8.388 8.388 8.530 -0.142 RESID 236 (A): N 115.506 115.506 126.504 -10.998 RESID 236 (A): HA 3.977 3.977 4.387 -0.410 RESID 236 (A): C 176.713 176.713 177.275 -0.562 RESID 236 (A): CA 52.520 52.520 51.370 1.150 RESID 236 (A): CB 18.739 18.739 18.720 0.019 RESID 236 (A): H 8.231 8.231 8.905 -0.674 RESID 237 (G): N 105.045 105.045 105.326 -0.281 RESID 237 (G): C 175.737 175.737 173.765 1.972 RESID 237 (G): CA 45.199 45.199 44.983 0.216 RESID 237 (G): H 8.229 8.229 8.074 0.155 RESID 238 (L): N 119.594 119.594 119.667 -0.073 RESID 238 (L): HA 4.104 4.104 4.703 -0.599 RESID 238 (L): C 176.522 176.522 176.922 -0.400 RESID 238 (L): CA 54.433 54.433 53.141 1.292 RESID 238 (L): CB 42.327 42.327 44.357 -2.030 RESID 238 (L): H 8.053 8.053 7.580 0.473 RESID 239 (C): N 117.044 117.044 118.302 -1.258 RESID 239 (C): HA 4.239 4.239 4.383 -0.144 RESID 239 (C): C 173.217 173.217 175.188 -1.971 RESID 239 (C): CA 58.368 58.368 60.416 -2.048 RESID 239 (C): CB 28.708 28.708 28.212 0.496 RESID 239 (C): H 7.375 7.375 8.370 -0.995 RESID 240 (C): N 114.944 114.944 116.475 -1.531 RESID 240 (C): HA 4.441 4.441 4.618 -0.177 RESID 240 (C): C 170.418 170.418 173.566 -3.148 RESID 240 (C): CA 56.236 56.236 58.050 -1.814 RESID 240 (C): CB 29.369 29.369 29.928 -0.559 RESID 240 (C): H 7.346 7.346 7.816 -0.470 RESID 241 (R): N 117.257 117.257 121.183 -3.926 RESID 241 (R): HA 4.058 4.058 4.705 -0.647 RESID 241 (R): C 174.896 174.896 175.440 -0.544 RESID 241 (R): CA 56.031 56.031 54.861 1.170 RESID 241 (R): CB 31.439 31.439 30.853 0.586 RESID 241 (R): H 7.880 7.880 8.459 -0.579 RESID 242 (L): N 120.246 120.246 123.284 -3.038 RESID 242 (L): HA 3.902 3.902 4.352 -0.450 RESID 242 (L): C 176.637 176.637 175.657 0.980 RESID 242 (L): CA 54.528 54.528 54.995 -0.466 RESID 242 (L): CB 38.338 38.338 41.018 -2.680 RESID 242 (L): H 7.667 7.667 9.172 -1.505 RESID 243 (V): N 123.817 123.817 120.643 3.174 RESID 243 (V): HA 3.936 3.936 4.550 -0.614 RESID 243 (V): CA 64.709 64.709 60.184 4.525 RESID 243 (V): CB 34.113 34.113 30.764 3.349 RESID 243 (V): H 8.345 8.345 7.701 0.644 RESID 244 (V): HA 4.922 4.922 4.459 0.463 RESID 244 (V): CA 58.000 58.000 59.134 -1.134 RESID 244 (V): CB 34.925 34.925 34.859 0.066 RESID 245 (P): HA 3.859 3.859 4.807 -0.948 RESID 245 (P): C 176.361 176.361 175.900 0.461 RESID 245 (P): CA 61.513 61.513 61.941 -0.428 RESID 245 (P): CB 32.193 32.193 32.488 -0.295 RESID 246 (C): N 123.122 123.122 118.796 4.326 RESID 246 (C): HA 3.788 3.788 4.681 -0.893 RESID 246 (C): C 172.963 172.963 174.320 -1.357 RESID 246 (C): CA 60.225 60.225 58.673 1.552 RESID 246 (C): CB 27.792 27.792 27.642 0.149 RESID 246 (C): H 8.277 8.277 8.299 -0.022 RESID 247 (H): N 125.838 125.838 125.724 0.114 RESID 247 (H): HA 4.623 4.623 4.514 0.109 RESID 247 (H): C 174.280 174.280 174.010 0.270 RESID 247 (H): CA 56.225 56.225 55.822 0.403 RESID 247 (H): CB 29.394 29.394 29.848 -0.454 RESID 247 (H): H 8.367 8.367 9.094 -0.727 N HA C CA CB H RESID 151 (F): 4.396 0.025 -0.201 -0.362 1.809 0.522 RESID 152 (G): -3.759 ----- 0.607 2.966 ----- -2.207 RESID 153 (K): 4.972 -0.343 -1.071 0.974 0.080 0.357 RESID 154 (L): 9.201 -0.358 0.750 0.222 0.013 -0.176 RESID 155 (G): 8.129 ----- -1.771 -1.324 ----- 0.663 RESID 156 (R): 0.667 -0.797 -0.442 2.921 0.803 0.632 RESID 157 (K): -1.855 -0.289 1.493 0.341 -0.625 0.207 RESID 158 (D): 0.535 0.149 0.375 -1.480 0.814 -0.763 RESID 159 (A): 0.516 -0.372 -0.266 0.490 -0.226 0.234 RESID 160 (E): -2.263 -0.201 -2.000 1.270 -1.269 0.325 RESID 161 (R): -1.265 -0.079 0.451 0.217 0.033 -0.640 RESID 162 (Q): -2.615 -0.009 1.509 1.056 0.364 -0.624 RESID 163 (L): 1.025 -0.291 2.751 1.280 1.096 0.219 RESID 164 (L): 4.027 -0.176 -1.186 1.600 -2.283 0.886 RESID 165 (S): 0.586 0.219 -1.704 -1.083 1.045 -0.309 RESID 166 (F): 5.850 -0.293 -0.136 1.851 0.021 1.572 RESID 167 (G): 7.718 ----- -0.314 -0.030 ----- -0.155 RESID 168 (N): 0.808 0.460 ----- -0.565 1.639 -1.348 RESID 169 (P): ----- -0.036 1.142 -1.074 0.463 ----- RESID 170 (R): 3.361 -0.194 -0.125 1.694 0.359 0.291 RESID 171 (G): 3.970 ----- 2.009 1.741 ----- 1.372 RESID 172 (T): 0.457 0.846 1.072 1.574 -0.155 0.651 RESID 173 (F): -2.680 0.585 -1.993 0.693 1.945 0.437 RESID 174 (L): -3.738 -0.392 -0.054 0.544 -0.351 -0.239 RESID 175 (I): -0.557 1.080 -3.058 0.330 3.165 0.861 RESID 176 (R): -2.657 0.255 0.289 -0.929 1.459 0.699 RESID 177 (E): 0.928 -0.220 0.483 1.772 -0.368 0.154 RESID 178 (S): -0.780 0.226 1.539 -0.312 0.167 -0.624 RESID 179 (E): 3.929 -0.046 1.162 -0.085 1.351 1.839 RESID 180 (T): -2.608 -0.203 2.287 1.678 0.931 0.648 RESID 181 (T): 0.278 -0.133 0.232 -0.279 -0.777 0.628 RESID 182 (K): 0.575 -0.365 0.443 1.534 -0.940 0.066 RESID 183 (G): 3.612 ----- -0.492 0.286 ----- 0.036 RESID 184 (A): -0.563 -0.035 1.155 -0.794 -1.154 0.206 RESID 185 (Y): 0.901 0.289 0.957 1.028 1.395 0.999 RESID 186 (S): 2.201 0.525 -0.070 -0.283 -1.199 0.580 RESID 187 (L): 2.363 0.433 -0.351 -0.234 0.936 0.604 RESID 188 (S): 1.229 0.086 -1.585 -0.053 1.285 0.415 RESID 189 (I): 4.043 0.150 0.270 1.356 2.764 0.081 RESID 190 (R): 1.975 0.040 -1.833 0.078 1.834 0.552 RESID 191 (D): 4.884 0.935 -0.119 -0.562 1.772 1.385 RESID 192 (W): -1.648 -0.128 -0.851 2.908 1.443 0.855 RESID 193 (D): 4.335 -0.766 -2.651 -1.617 1.884 -2.370 RESID 194 (D): -1.164 0.426 0.325 0.111 0.605 -0.524 RESID 195 (M): 2.443 0.047 0.035 -0.394 -0.451 -0.573 RESID 196 (K): 0.126 -0.179 -0.213 0.258 1.030 0.302 RESID 197 (G): 1.453 ----- 2.474 0.063 ----- -0.775 RESID 198 (D): 9.083 0.260 1.843 1.335 -0.758 0.879 RESID 199 (H): -0.940 -0.119 -1.896 0.174 -4.039 0.208 RESID 200 (V): 0.642 0.170 1.230 -0.407 -0.296 0.104 RESID 201 (K): 1.996 0.023 0.211 1.696 1.675 -0.125 RESID 202 (H): -2.163 0.336 -0.311 -0.109 1.880 0.271 RESID 203 (Y): -2.839 0.335 0.192 0.954 2.029 0.806 RESID 204 (K): -0.498 0.260 -0.247 0.189 0.332 0.909 RESID 205 (I): 1.577 0.446 0.960 0.703 -0.903 1.216 RESID 206 (R): 2.013 0.085 -0.587 0.109 0.353 -0.054 RESID 207 (K): -5.945 0.361 1.032 -0.961 2.357 -0.057 RESID 208 (L): 2.179 0.077 0.033 -0.805 0.289 -0.059 RESID 209 (D): 3.608 -0.125 0.522 0.356 -0.874 0.086 RESID 210 (N): 2.588 0.063 -0.795 -0.006 -0.615 0.258 RESID 211 (G): -0.157 ----- -1.065 0.936 ----- -0.790 RESID 212 (G): 2.737 ----- 1.226 1.264 ----- 0.586 RESID 213 (Y): 2.297 0.298 2.427 0.807 -1.457 0.510 RESID 214 (Y): 0.633 0.002 -1.061 0.922 0.336 1.059 RESID 215 (I): 1.017 0.276 0.803 2.186 1.866 1.287 RESID 216 (T): 1.061 0.387 ----- -2.773 -1.840 1.249 RESID 217 (T): ----- -0.816 0.328 1.503 0.181 ----- RESID 218 (R): -2.022 -0.215 -0.159 1.042 -0.372 0.278 RESID 219 (A): 1.753 -0.084 -2.216 -0.337 -0.500 0.441 RESID 220 (Q): 0.075 -0.106 1.711 -0.825 0.103 0.165 RESID 221 (F): -3.638 -0.077 0.334 0.767 0.644 0.060 RESID 222 (E): 3.800 -0.202 0.480 2.271 0.344 0.132 RESID 223 (T): -8.718 0.205 -0.093 -1.335 1.512 -0.201 RESID 224 (L): -0.620 -0.319 0.331 -0.444 1.239 0.311 RESID 225 (Q): -1.109 0.931 0.203 0.932 -0.350 0.375 RESID 226 (Q): 1.913 0.026 -0.233 0.663 1.239 -0.254 RESID 227 (L): 2.204 -0.687 -1.065 1.785 -0.137 0.020 RESID 228 (V): 1.107 -0.541 0.293 0.285 0.088 -0.058 RESID 229 (Q): 3.177 -0.151 0.239 0.441 -0.108 0.262 RESID 230 (H): -1.289 -0.510 0.230 1.346 0.694 0.174 RESID 231 (Y): -2.327 -0.183 -1.690 1.124 -0.313 -0.805 RESID 232 (S): -1.284 0.215 -0.720 0.133 0.007 0.151 RESID 233 (E): 1.785 0.002 -0.346 -0.163 0.347 -0.557 RESID 234 (R): 0.281 -0.314 -1.042 0.510 -0.007 0.169 RESID 235 (A): 0.348 -0.811 1.346 3.561 -1.492 -0.142 RESID 236 (A): -10.998 -0.410 -0.562 1.150 0.019 -0.674 RESID 237 (G): -0.281 ----- 1.972 0.216 ----- 0.155 RESID 238 (L): -0.073 -0.599 -0.400 1.292 -2.030 0.473 RESID 239 (C): -1.258 -0.144 -1.971 -2.048 0.496 -0.995 RESID 240 (C): -1.531 -0.177 -3.148 -1.814 -0.559 -0.470 RESID 241 (R): -3.926 -0.647 -0.544 1.170 0.586 -0.579 RESID 242 (L): -3.038 -0.450 0.980 -0.466 -2.680 -1.505 RESID 243 (V): 3.174 -0.614 ----- 4.525 3.349 0.644 RESID 244 (V): ----- 0.463 ----- -1.134 0.066 ----- RESID 245 (P): ----- -0.948 0.461 -0.428 -0.295 ----- RESID 246 (C): 4.326 -0.893 -1.357 1.552 0.149 -0.022 RESID 247 (H): 0.114 0.109 0.270 0.403 -0.454 -0.727 DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 94 Average Difference: -0.732 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 107 Average Difference: 0.004 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 94 Average Difference: 0.002 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 98 Average Difference: -0.477 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 89 Average Difference: -0.277 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 94 Average Difference: -0.131 +/- 0.726 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.508 4.452 RESID 150 (Y): HA 5.227 5.227 3.942 1.285 RESID 150 (Y): C 175.438 175.438 175.445 -0.007 RESID 150 (Y): CA 58.736 58.736 56.778 1.958 RESID 150 (Y): CB 38.144 38.144 38.196 -0.052 RESID 150 (Y): H 7.694 7.694 8.358 -0.664 RESID 151 (F): N 128.698 128.698 122.763 5.935 RESID 151 (F): HA 4.408 4.408 4.373 0.035 RESID 151 (F): C 175.543 175.543 176.114 -0.571 RESID 151 (F): CA 57.419 57.419 57.092 0.327 RESID 151 (F): CB 40.339 40.339 38.542 1.797 RESID 151 (F): H 9.252 9.252 8.086 1.166 RESID 152 (G): N 104.455 104.455 107.292 -2.837 RESID 152 (G): C 173.958 173.958 172.963 0.995 RESID 152 (G): CA 47.545 47.545 44.579 2.966 RESID 152 (G): H 5.553 5.553 7.757 -2.204 RESID 153 (K): N 127.586 127.586 122.616 4.970 RESID 153 (K): HA 4.209 4.209 4.546 -0.337 RESID 153 (K): C 174.488 174.488 175.444 -0.956 RESID 153 (K): CA 56.995 56.995 55.783 1.212 RESID 153 (K): CB 31.149 31.149 31.447 -0.298 RESID 153 (K): H 8.704 8.704 8.239 0.465 RESID 154 (L): N 128.976 128.976 120.845 8.131 RESID 154 (L): HA 4.400 4.400 4.850 -0.450 RESID 154 (L): C 175.738 175.738 175.266 0.472 RESID 154 (L): CA 54.836 54.836 54.355 0.481 RESID 154 (L): CB 44.584 44.584 44.217 0.367 RESID 154 (L): H 7.599 7.599 7.985 -0.386 RESID 155 (G): N 114.557 114.557 107.043 7.514 RESID 155 (G): C 173.229 173.229 174.758 -1.529 RESID 155 (G): CA 44.951 44.951 46.283 -1.332 RESID 155 (G): H 9.117 9.117 8.473 0.644 RESID 156 (R): N 121.869 121.869 120.231 1.638 RESID 156 (R): HA 3.441 3.441 4.261 -0.820 RESID 156 (R): C 177.951 177.951 178.423 -0.472 RESID 156 (R): CA 60.646 60.646 58.846 1.800 RESID 156 (R): CB 31.081 31.081 30.392 0.689 RESID 156 (R): H 8.583 8.583 8.320 0.263 RESID 157 (K): N 118.128 118.128 119.068 -0.940 RESID 157 (K): HA 3.952 3.952 4.222 -0.270 RESID 157 (K): C 179.835 179.835 178.525 1.310 RESID 157 (K): CA 59.567 59.567 59.428 0.139 RESID 157 (K): CB 31.338 31.338 31.852 -0.514 RESID 157 (K): H 8.716 8.716 8.189 0.527 RESID 158 (D): N 120.485 120.485 119.306 1.179 RESID 158 (D): HA 4.416 4.416 4.463 -0.047 RESID 158 (D): C 178.566 178.566 178.318 0.248 RESID 158 (D): CA 57.221 57.221 57.785 -0.564 RESID 158 (D): CB 40.631 40.631 40.626 0.005 RESID 158 (D): H 8.121 8.121 8.401 -0.280 RESID 159 (A): N 122.311 122.311 120.867 1.444 RESID 159 (A): HA 3.771 3.771 4.206 -0.435 RESID 159 (A): C 179.212 179.212 179.652 -0.440 RESID 159 (A): CA 55.347 55.347 55.066 0.281 RESID 159 (A): CB 18.347 18.347 18.371 -0.024 RESID 159 (A): H 8.555 8.555 8.272 0.283 RESID 160 (E): N 115.994 115.994 117.931 -1.937 RESID 160 (E): HA 3.768 3.768 3.924 -0.156 RESID 160 (E): C 177.305 177.305 179.160 -1.855 RESID 160 (E): CA 60.672 60.672 59.056 1.616 RESID 160 (E): CB 28.416 28.416 29.676 -1.260 RESID 160 (E): H 8.300 8.300 8.027 0.273 RESID 161 (R): N 117.450 117.450 117.679 -0.229 RESID 161 (R): HA 3.876 3.876 4.043 -0.167 RESID 161 (R): C 179.290 179.290 177.844 1.446 RESID 161 (R): CA 59.310 59.310 58.547 0.763 RESID 161 (R): CB 29.982 29.982 30.146 -0.164 RESID 161 (R): H 7.784 7.784 8.129 -0.345 RESID 162 (Q): N 117.113 117.113 118.470 -1.357 RESID 162 (Q): HA 3.867 3.867 4.185 -0.318 RESID 162 (Q): C 179.546 179.546 177.624 1.922 RESID 162 (Q): CA 59.001 59.001 57.865 1.136 RESID 162 (Q): CB 28.535 28.535 28.992 -0.457 RESID 162 (Q): H 7.816 7.816 7.859 -0.043 RESID 163 (L): N 119.516 119.516 120.242 -0.726 RESID 163 (L): HA 3.820 3.820 3.975 -0.155 RESID 163 (L): C 179.443 179.443 177.884 1.559 RESID 163 (L): CA 57.973 57.973 57.974 -0.001 RESID 163 (L): CB 43.303 43.303 42.222 1.081 RESID 163 (L): H 8.251 8.251 7.991 0.260 RESID 164 (L): N 117.732 117.732 115.644 2.088 RESID 164 (L): HA 4.204 4.204 4.291 -0.087 RESID 164 (L): C 175.694 175.694 177.289 -1.595 RESID 164 (L): CA 55.596 55.596 54.680 0.916 RESID 164 (L): CB 39.922 39.922 41.217 -1.295 RESID 164 (L): H 8.065 8.065 7.403 0.662 RESID 165 (S): N 116.327 116.327 116.752 -0.425 RESID 165 (S): HA 4.306 4.306 4.303 0.003 RESID 165 (S): C 173.599 173.599 175.730 -2.131 RESID 165 (S): CA 59.789 59.789 60.705 -0.916 RESID 165 (S): CB 64.024 64.024 63.701 0.323 RESID 165 (S): H 7.044 7.044 7.361 -0.317 RESID 166 (F): N 123.590 123.590 117.143 6.447 RESID 166 (F): HA 4.322 4.322 4.842 -0.520 RESID 166 (F): C 176.883 176.883 176.471 0.412 RESID 166 (F): CA 59.921 59.921 56.879 3.042 RESID 166 (F): CB 39.126 39.126 39.267 -0.141 RESID 166 (F): H 8.551 8.551 6.638 1.913 RESID 167 (G): N 113.780 113.780 109.222 4.558 RESID 167 (G): C 174.067 174.067 174.812 -0.745 RESID 167 (G): CA 44.712 44.712 44.814 -0.102 RESID 167 (G): H 8.274 8.274 7.857 0.417 RESID 168 (N): N 119.981 119.981 119.951 0.030 RESID 168 (N): HA 5.072 5.072 4.797 0.275 RESID 168 (N): CA 50.267 50.267 51.560 -1.293 RESID 168 (N): CB 38.625 38.625 37.698 0.927 RESID 168 (N): H 6.968 6.968 7.748 -0.780 RESID 169 (P): HA 4.495 4.495 4.651 -0.156 RESID 169 (P): C 177.812 177.812 176.713 1.099 RESID 169 (P): CA 61.606 61.606 62.558 -0.952 RESID 169 (P): CB 33.212 33.212 33.064 0.148 RESID 170 (R): N 123.256 123.256 119.084 4.172 RESID 170 (R): HA 3.827 3.827 3.893 -0.066 RESID 170 (R): C 176.996 176.996 177.135 -0.139 RESID 170 (R): CA 58.878 58.878 57.052 1.826 RESID 170 (R): CB 29.917 29.917 29.293 0.624 RESID 170 (R): H 8.706 8.706 8.549 0.157 RESID 171 (G): N 114.429 114.429 110.720 3.709 RESID 171 (G): C 176.003 176.003 174.680 1.323 RESID 171 (G): CA 45.797 45.797 44.961 0.836 RESID 171 (G): H 9.521 9.521 8.730 0.791 RESID 172 (T): N 120.873 120.873 120.708 0.165 RESID 172 (T): HA 5.278 5.278 4.677 0.601 RESID 172 (T): C 174.172 174.172 173.367 0.805 RESID 172 (T): CA 64.712 64.712 63.970 0.742 RESID 172 (T): CB 67.854 67.854 69.431 -1.577 RESID 172 (T): H 7.842 7.842 7.636 0.206 RESID 173 (F): N 122.731 122.731 122.045 0.686 RESID 173 (F): HA 6.031 6.031 5.825 0.206 RESID 173 (F): C 172.323 172.323 172.734 -0.411 RESID 173 (F): CA 55.355 55.355 55.252 0.103 RESID 173 (F): CB 44.674 44.674 42.875 1.799 RESID 173 (F): H 8.322 8.322 7.971 0.351 RESID 174 (L): N 114.345 114.345 114.076 0.269 RESID 174 (L): HA 4.789 4.789 4.547 0.242 RESID 174 (L): C 174.904 174.904 174.513 0.391 RESID 174 (L): CA 54.643 54.643 54.599 0.044 RESID 174 (L): CB 45.523 45.523 45.311 0.212 RESID 174 (L): H 8.963 8.963 8.632 0.331 RESID 175 (I): N 119.920 119.920 120.361 -0.441 RESID 175 (I): HA 5.622 5.622 4.476 1.146 RESID 175 (I): C 172.685 172.685 175.542 -2.857 RESID 175 (I): CA 60.470 60.470 59.947 0.523 RESID 175 (I): CB 40.167 40.167 37.573 2.594 RESID 175 (I): H 9.366 9.366 8.364 1.002 RESID 176 (R): N 124.071 124.071 126.835 -2.764 RESID 176 (R): HA 5.195 5.195 4.898 0.297 RESID 176 (R): C 175.314 175.314 174.501 0.813 RESID 176 (R): CA 52.515 52.515 53.543 -1.028 RESID 176 (R): CB 34.349 34.349 32.547 1.802 RESID 176 (R): H 9.102 9.102 8.441 0.661 RESID 177 (E): N 121.893 121.893 121.333 0.560 RESID 177 (E): HA 4.198 4.198 4.378 -0.180 RESID 177 (E): C 176.503 176.503 176.148 0.355 RESID 177 (E): CA 58.251 58.251 56.482 1.769 RESID 177 (E): CB 30.408 30.408 30.620 -0.212 RESID 177 (E): H 8.838 8.838 8.633 0.205 RESID 178 (S): N 115.898 115.898 116.475 -0.577 RESID 178 (S): HA 4.688 4.688 4.594 0.094 RESID 178 (S): C 176.500 176.500 174.436 2.064 RESID 178 (S): CA 57.187 57.187 57.309 -0.122 RESID 178 (S): CB 63.865 63.865 64.444 -0.579 RESID 178 (S): H 7.847 7.847 8.190 -0.343 RESID 179 (E): N 131.171 131.171 127.100 4.071 RESID 179 (E): HA 4.197 4.197 4.275 -0.078 RESID 179 (E): C 178.436 178.436 177.349 1.087 RESID 179 (E): CA 58.352 58.352 58.278 0.074 RESID 179 (E): CB 31.059 31.059 29.716 1.343 RESID 179 (E): H 10.901 10.901 9.151 1.750 RESID 180 (T): N 109.814 109.814 112.485 -2.671 RESID 180 (T): HA 4.239 4.239 4.290 -0.051 RESID 180 (T): C 175.768 175.768 174.641 1.127 RESID 180 (T): CA 63.440 63.440 62.786 0.654 RESID 180 (T): CB 70.734 70.734 69.103 1.631 RESID 180 (T): H 8.271 8.271 8.061 0.210 RESID 181 (T): N 119.865 119.865 118.508 1.357 RESID 181 (T): HA 4.389 4.389 4.556 -0.167 RESID 181 (T): C 173.086 173.086 172.755 0.331 RESID 181 (T): CA 61.269 61.269 61.565 -0.296 RESID 181 (T): CB 70.122 70.122 71.082 -0.960 RESID 181 (T): H 7.822 7.822 7.361 0.461 RESID 182 (K): N 128.057 128.057 126.629 1.428 RESID 182 (K): HA 4.115 4.115 4.441 -0.326 RESID 182 (K): C 178.198 178.198 177.748 0.450 RESID 182 (K): CA 57.662 57.662 56.483 1.179 RESID 182 (K): CB 31.598 31.598 32.428 -0.830 RESID 182 (K): H 8.541 8.541 8.235 0.306 RESID 183 (G): N 114.078 114.078 109.961 4.117 RESID 183 (G): C 173.097 173.097 173.709 -0.612 RESID 183 (G): CA 45.460 45.460 45.258 0.202 RESID 183 (G): H 8.795 8.795 8.755 0.040 RESID 184 (A): N 121.093 121.093 121.116 -0.023 RESID 184 (A): HA 4.915 4.915 5.128 -0.213 RESID 184 (A): C 176.073 176.073 174.711 1.362 RESID 184 (A): CA 49.746 49.746 51.121 -1.375 RESID 184 (A): CB 20.172 20.172 21.377 -1.205 RESID 184 (A): H 7.564 7.564 7.421 0.143 RESID 185 (Y): N 117.702 117.702 114.745 2.957 RESID 185 (Y): HA 5.180 5.180 4.743 0.437 RESID 185 (Y): C 174.304 174.304 172.882 1.422 RESID 185 (Y): CA 57.031 57.031 56.843 0.188 RESID 185 (Y): CB 42.523 42.523 39.863 2.660 RESID 185 (Y): H 8.936 8.936 7.844 1.092 RESID 186 (S): N 116.540 116.540 114.777 1.763 RESID 186 (S): HA 5.628 5.628 5.170 0.458 RESID 186 (S): C 172.810 172.810 173.119 -0.309 RESID 186 (S): CA 56.897 56.897 57.169 -0.272 RESID 186 (S): CB 65.317 65.317 65.767 -0.450 RESID 186 (S): H 9.777 9.777 8.894 0.883 RESID 187 (L): N 129.614 129.614 127.311 2.303 RESID 187 (L): HA 5.265 5.265 4.657 0.608 RESID 187 (L): C 174.969 174.969 175.438 -0.469 RESID 187 (L): CA 53.688 53.688 54.730 -1.042 RESID 187 (L): CB 43.853 43.853 43.854 -0.001 RESID 187 (L): H 9.657 9.657 8.844 0.813 RESID 188 (S): N 126.012 126.012 121.886 4.126 RESID 188 (S): HA 5.325 5.325 5.262 0.063 RESID 188 (S): C 172.258 172.258 173.562 -1.304 RESID 188 (S): CA 58.618 58.618 57.238 1.380 RESID 188 (S): CB 65.130 65.130 63.873 1.257 RESID 188 (S): H 9.166 9.166 8.608 0.558 RESID 189 (I): N 123.475 123.475 121.291 2.184 RESID 189 (I): HA 4.813 4.813 5.039 -0.226 RESID 189 (I): C 174.311 174.311 173.947 0.364 RESID 189 (I): CA 59.760 59.760 58.248 1.512 RESID 189 (I): CB 44.034 44.034 42.338 1.696 RESID 189 (I): H 9.047 9.047 8.502 0.545 RESID 190 (R): N 127.235 127.235 123.561 3.674 RESID 190 (R): HA 4.376 4.376 4.356 0.020 RESID 190 (R): C 172.691 172.691 174.275 -1.584 RESID 190 (R): CA 56.507 56.507 56.062 0.445 RESID 190 (R): CB 31.700 31.700 29.712 1.988 RESID 190 (R): H 9.005 9.005 7.961 1.044 RESID 191 (D): N 130.124 130.124 123.779 6.345 RESID 191 (D): HA 5.354 5.354 4.256 1.098 RESID 191 (D): C 174.454 174.454 174.168 0.286 RESID 191 (D): CA 51.797 51.797 52.469 -0.672 RESID 191 (D): CB 45.171 45.171 43.663 1.508 RESID 191 (D): H 9.150 9.150 7.647 1.503 RESID 192 (W): N 120.960 120.960 121.440 -0.480 RESID 192 (W): HA 4.891 4.891 5.004 -0.113 RESID 192 (W): C 174.992 174.992 174.789 0.203 RESID 192 (W): CA 57.815 57.815 55.096 2.719 RESID 192 (W): CB 33.061 33.061 31.930 1.131 RESID 192 (W): H 8.367 8.367 7.618 0.749 RESID 193 (D): N 122.767 122.767 120.509 2.258 RESID 193 (D): HA 3.870 3.870 4.749 -0.879 RESID 193 (D): C 173.852 173.852 176.335 -2.483 RESID 193 (D): CA 53.519 53.519 55.237 -1.718 RESID 193 (D): CB 43.310 43.310 40.199 3.111 RESID 193 (D): H 6.718 6.718 8.560 -1.842 RESID 194 (D): N 115.219 115.219 117.699 -2.480 RESID 194 (D): HA 3.850 3.850 3.644 0.206 RESID 194 (D): C 176.269 176.269 175.506 0.763 RESID 194 (D): CA 55.552 55.552 55.802 -0.250 RESID 194 (D): CB 40.575 40.575 40.697 -0.122 RESID 194 (D): H 7.862 7.862 8.697 -0.835 RESID 195 (M): N 118.867 118.867 116.708 2.159 RESID 195 (M): HA 4.367 4.367 4.317 0.050 RESID 195 (M): C 177.608 177.608 176.903 0.705 RESID 195 (M): CA 56.737 56.737 55.994 0.743 RESID 195 (M): CB 33.619 33.619 33.038 0.581 RESID 195 (M): H 8.164 8.164 7.652 0.512 RESID 196 (K): N 118.981 118.981 118.523 0.458 RESID 196 (K): HA 4.076 4.076 4.221 -0.145 RESID 196 (K): C 177.446 177.446 176.849 0.597 RESID 196 (K): CA 56.146 56.146 57.595 -1.449 RESID 196 (K): CB 33.482 33.482 32.041 1.441 RESID 196 (K): H 9.193 9.193 7.866 1.327 RESID 197 (G): N 108.873 108.873 109.816 -0.943 RESID 197 (G): C 175.457 175.457 173.217 2.240 RESID 197 (G): CA 45.187 45.187 45.069 0.118 RESID 197 (G): H 7.456 7.456 7.972 -0.516 RESID 198 (D): N 127.134 127.134 118.159 8.975 RESID 198 (D): HA 5.128 5.128 4.941 0.187 RESID 198 (D): C 175.202 175.202 173.845 1.357 RESID 198 (D): CA 55.502 55.502 54.533 0.969 RESID 198 (D): CB 41.519 41.519 42.231 -0.712 RESID 198 (D): H 8.860 8.860 7.947 0.913 RESID 199 (H): N 119.757 119.757 122.354 -2.597 RESID 199 (H): HA 4.730 4.730 4.749 -0.019 RESID 199 (H): C 171.030 171.030 172.710 -1.680 RESID 199 (H): CA 55.924 55.924 56.294 -0.370 RESID 199 (H): CB 29.531 29.531 32.896 -3.365 RESID 199 (H): H 8.507 8.507 7.999 0.508 RESID 200 (V): N 119.858 119.858 120.832 -0.974 RESID 200 (V): HA 4.785 4.785 4.534 0.251 RESID 200 (V): C 175.163 175.163 173.214 1.949 RESID 200 (V): CA 60.291 60.291 59.681 0.610 RESID 200 (V): CB 34.530 34.530 33.746 0.784 RESID 200 (V): H 8.705 8.705 7.916 0.789 RESID 201 (K): N 125.858 125.858 128.776 -2.918 RESID 201 (K): HA 4.414 4.414 4.700 -0.286 RESID 201 (K): C 173.985 173.985 174.506 -0.521 RESID 201 (K): CA 55.461 55.461 54.148 1.312 RESID 201 (K): CB 38.261 38.261 36.455 1.806 RESID 201 (K): H 8.653 8.653 8.833 -0.180 RESID 202 (H): N 118.633 118.633 123.759 -5.126 RESID 202 (H): HA 5.677 5.677 5.472 0.205 RESID 202 (H): C 174.457 174.457 175.263 -0.806 RESID 202 (H): CA 54.413 54.413 54.172 0.241 RESID 202 (H): CB 34.245 34.245 31.214 3.031 RESID 202 (H): H 8.506 8.506 8.644 -0.138 RESID 203 (Y): N 122.086 122.086 126.649 -4.563 RESID 203 (Y): HA 4.954 4.954 4.544 0.410 RESID 203 (Y): C 175.117 175.117 175.144 -0.027 RESID 203 (Y): CA 56.986 56.986 55.135 1.851 RESID 203 (Y): CB 41.477 41.477 37.884 3.593 RESID 203 (Y): H 9.882 9.882 9.219 0.663 RESID 204 (K): N 125.076 125.076 125.911 -0.835 RESID 204 (K): HA 4.538 4.538 4.277 0.261 RESID 204 (K): C 175.565 175.565 175.684 -0.119 RESID 204 (K): CA 56.260 56.260 55.910 0.349 RESID 204 (K): CB 32.482 32.482 31.788 0.694 RESID 204 (K): H 9.643 9.643 8.592 1.051 RESID 205 (I): N 127.477 127.477 128.269 -0.792 RESID 205 (I): HA 4.400 4.400 4.090 0.310 RESID 205 (I): C 175.288 175.288 174.784 0.504 RESID 205 (I): CA 60.355 60.355 60.219 0.136 RESID 205 (I): CB 39.420 39.420 40.234 -0.814 RESID 205 (I): H 9.119 9.119 8.210 0.909 RESID 206 (R): N 126.517 126.517 125.370 1.147 RESID 206 (R): HA 4.619 4.619 4.802 -0.183 RESID 206 (R): C 173.595 173.595 174.048 -0.453 RESID 206 (R): CA 54.119 54.119 52.979 1.140 RESID 206 (R): CB 33.001 33.001 31.411 1.590 RESID 206 (R): H 8.165 8.165 8.359 -0.194 RESID 207 (K): N 119.528 119.528 119.458 0.070 RESID 207 (K): HA 4.922 4.922 4.777 0.145 RESID 207 (K): C 177.308 177.308 176.362 0.946 RESID 207 (K): CA 54.149 54.149 54.510 -0.361 RESID 207 (K): CB 35.274 35.274 34.422 0.852 RESID 207 (K): H 8.464 8.464 8.246 0.218 RESID 208 (L): N 129.722 129.722 123.902 5.820 RESID 208 (L): HA 4.435 4.435 4.343 0.092 RESID 208 (L): C 178.250 178.250 177.665 0.585 RESID 208 (L): CA 54.456 54.456 53.906 0.550 RESID 208 (L): CB 43.001 43.001 43.433 -0.432 RESID 208 (L): H 8.645 8.645 8.740 -0.095 RESID 209 (D): N 124.604 124.604 122.174 2.430 RESID 209 (D): HA 4.272 4.272 4.395 -0.123 RESID 209 (D): C 176.929 176.929 176.392 0.537 RESID 209 (D): CA 56.874 56.874 56.309 0.565 RESID 209 (D): CB 40.172 40.172 40.907 -0.736 RESID 209 (D): H 8.824 8.824 8.777 0.047 RESID 210 (N): N 116.327 116.327 114.046 2.281 RESID 210 (N): HA 4.643 4.643 4.600 0.043 RESID 210 (N): C 174.877 174.877 175.577 -0.700 RESID 210 (N): CA 52.879 52.879 52.680 0.199 RESID 210 (N): CB 37.939 37.939 38.145 -0.207 RESID 210 (N): H 8.341 8.341 7.948 0.393 RESID 211 (G): N 107.738 107.738 106.646 1.092 RESID 211 (G): C 172.971 172.971 174.334 -1.363 RESID 211 (G): CA 45.442 45.442 44.744 0.698 RESID 211 (G): H 7.485 7.485 7.744 -0.259 RESID 212 (G): N 109.568 109.568 107.424 2.144 RESID 212 (G): C 173.174 173.174 172.523 0.651 RESID 212 (G): CA 44.363 44.363 43.609 0.754 RESID 212 (G): H 8.177 8.177 7.311 0.866 RESID 213 (Y): N 117.910 117.910 116.293 1.617 RESID 213 (Y): HA 5.575 5.575 5.309 0.266 RESID 213 (Y): C 177.165 177.165 175.073 2.092 RESID 213 (Y): CA 57.685 57.685 56.777 0.908 RESID 213 (Y): CB 41.612 41.612 42.503 -0.891 RESID 213 (Y): H 9.351 9.351 9.166 0.185 RESID 214 (Y): N 116.298 116.298 115.958 0.340 RESID 214 (Y): HA 5.245 5.245 5.207 0.038 RESID 214 (Y): C 172.594 172.594 174.049 -1.455 RESID 214 (Y): CA 57.892 57.892 56.315 1.577 RESID 214 (Y): CB 41.156 41.156 39.929 1.227 RESID 214 (Y): H 9.170 9.170 8.382 0.788 RESID 215 (I): N 120.631 120.631 121.677 -1.046 RESID 215 (I): HA 4.463 4.463 4.082 0.381 RESID 215 (I): C 176.853 176.853 176.378 0.475 RESID 215 (I): CA 63.389 63.389 62.618 0.771 RESID 215 (I): CB 40.382 40.382 38.573 1.809 RESID 215 (I): H 9.794 9.794 8.926 0.868 RESID 216 (T): N 114.647 114.647 112.611 2.036 RESID 216 (T): HA 5.135 5.135 4.666 0.469 RESID 216 (T): CA 58.086 58.086 59.442 -1.356 RESID 216 (T): CB 69.977 69.977 70.605 -0.628 RESID 216 (T): H 8.851 8.851 7.619 1.232 RESID 217 (T): HA 3.337 3.337 4.427 -1.090 RESID 217 (T): C 175.574 175.574 175.577 -0.003 RESID 217 (T): CA 64.861 64.861 63.873 0.988 RESID 217 (T): CB 68.837 68.837 68.719 0.117 RESID 218 (R): N 118.089 118.089 119.950 -1.861 RESID 218 (R): HA 4.099 4.099 4.321 -0.222 RESID 218 (R): C 175.508 175.508 175.802 -0.294 RESID 218 (R): CA 57.080 57.080 55.687 1.393 RESID 218 (R): CB 30.414 30.414 30.620 -0.206 RESID 218 (R): H 7.845 7.845 7.703 0.142 RESID 219 (A): N 124.301 124.301 122.415 1.886 RESID 219 (A): HA 4.329 4.329 4.359 -0.030 RESID 219 (A): C 172.715 172.715 174.800 -2.085 RESID 219 (A): CA 51.826 51.826 51.913 -0.087 RESID 219 (A): CB 19.726 19.726 20.296 -0.570 RESID 219 (A): H 7.795 7.795 7.271 0.524 RESID 220 (Q): N 119.702 119.702 119.730 -0.028 RESID 220 (Q): HA 5.053 5.053 5.118 -0.065 RESID 220 (Q): C 175.431 175.431 173.805 1.626 RESID 220 (Q): CA 53.347 53.347 54.308 -0.961 RESID 220 (Q): CB 31.406 31.406 31.618 -0.212 RESID 220 (Q): H 7.785 7.785 7.564 0.221 RESID 221 (F): N 118.122 118.122 121.030 -2.908 RESID 221 (F): HA 4.890 4.890 4.937 -0.047 RESID 221 (F): C 175.854 175.854 175.212 0.642 RESID 221 (F): CA 57.106 57.106 56.463 0.643 RESID 221 (F): CB 44.030 44.030 43.621 0.409 RESID 221 (F): H 9.237 9.237 8.931 0.306 RESID 222 (E): N 122.100 122.100 118.798 3.302 RESID 222 (E): HA 4.221 4.221 4.334 -0.113 RESID 222 (E): C 176.880 176.880 176.321 0.559 RESID 222 (E): CA 59.536 59.536 57.605 1.931 RESID 222 (E): CB 30.727 30.727 30.176 0.551 RESID 222 (E): H 9.104 9.104 8.698 0.406 RESID 223 (T): N 101.818 101.818 111.912 -10.094 RESID 223 (T): HA 4.924 4.924 4.635 0.289 RESID 223 (T): C 174.750 174.750 173.822 0.928 RESID 223 (T): CA 58.343 58.343 59.973 -1.630 RESID 223 (T): CB 73.230 73.230 71.393 1.837 RESID 223 (T): H 7.345 7.345 7.604 -0.259 RESID 224 (L): N 121.049 121.049 124.796 -3.747 RESID 224 (L): HA 3.641 3.641 3.879 -0.238 RESID 224 (L): C 178.340 178.340 177.622 0.718 RESID 224 (L): CA 57.040 57.040 55.814 1.226 RESID 224 (L): CB 41.998 41.998 40.145 1.853 RESID 224 (L): H 8.740 8.740 8.557 0.183 RESID 225 (Q): N 118.131 118.131 119.011 -0.880 RESID 225 (Q): HA 3.967 3.967 3.242 0.725 RESID 225 (Q): C 178.196 178.196 178.003 0.193 RESID 225 (Q): CA 59.804 59.804 58.691 1.113 RESID 225 (Q): CB 27.997 27.997 28.166 -0.169 RESID 225 (Q): H 8.762 8.762 7.619 1.143 RESID 226 (Q): N 119.113 119.113 117.253 1.860 RESID 226 (Q): HA 3.963 3.963 4.034 -0.071 RESID 226 (Q): C 177.938 177.938 178.053 -0.115 RESID 226 (Q): CA 58.794 58.794 57.565 1.229 RESID 226 (Q): CB 29.488 29.488 28.724 0.764 RESID 226 (Q): H 7.876 7.876 7.513 0.363 RESID 227 (L): N 123.782 123.782 121.693 2.089 RESID 227 (L): HA 2.130 2.130 2.551 -0.421 RESID 227 (L): C 177.375 177.375 178.052 -0.677 RESID 227 (L): CA 59.200 59.200 57.506 1.694 RESID 227 (L): CB 41.624 41.624 41.667 -0.043 RESID 227 (L): H 7.029 7.029 7.058 -0.029 RESID 228 (V): N 119.694 119.694 118.496 1.198 RESID 228 (V): HA 2.766 2.766 3.247 -0.481 RESID 228 (V): C 178.577 178.577 178.421 0.156 RESID 228 (V): CA 66.455 66.455 66.364 0.091 RESID 228 (V): CB 31.304 31.304 30.694 0.610 RESID 228 (V): H 7.972 7.972 8.074 -0.102 RESID 229 (Q): N 119.975 119.975 115.578 4.397 RESID 229 (Q): HA 3.736 3.736 4.046 -0.310 RESID 229 (Q): C 178.367 178.367 177.252 1.115 RESID 229 (Q): CA 59.162 59.162 57.907 1.255 RESID 229 (Q): CB 28.056 28.056 28.204 -0.148 RESID 229 (Q): H 8.106 8.106 7.705 0.401 RESID 230 (H): N 118.594 118.594 118.184 0.410 RESID 230 (H): HA 4.007 4.007 4.669 -0.662 RESID 230 (H): C 177.663 177.663 177.551 0.112 RESID 230 (H): CA 60.239 60.239 58.441 1.798 RESID 230 (H): CB 30.642 30.642 30.575 0.068 RESID 230 (H): H 7.629 7.629 7.375 0.254 RESID 231 (Y): N 114.527 114.527 120.078 -5.551 RESID 231 (Y): HA 4.877 4.877 4.868 0.009 RESID 231 (Y): C 175.464 175.464 177.834 -2.370 RESID 231 (Y): CA 60.105 60.105 59.929 0.176 RESID 231 (Y): CB 37.523 37.523 37.779 -0.256 RESID 231 (Y): H 7.451 7.451 8.623 -1.172 RESID 232 (S): N 114.292 114.292 115.263 -0.971 RESID 232 (S): HA 4.834 4.834 4.401 0.433 RESID 232 (S): C 175.106 175.106 176.198 -1.092 RESID 232 (S): CA 59.868 59.868 60.139 -0.271 RESID 232 (S): CB 63.342 63.342 62.795 0.547 RESID 232 (S): H 7.613 7.613 7.995 -0.382 RESID 233 (E): N 121.606 121.606 119.514 2.092 RESID 233 (E): HA 4.162 4.162 4.178 -0.016 RESID 233 (E): C 176.709 176.709 177.187 -0.478 RESID 233 (E): CA 57.553 57.553 58.199 -0.646 RESID 233 (E): CB 30.558 30.558 30.474 0.084 RESID 233 (E): H 7.257 7.257 7.674 -0.417 RESID 234 (R): N 115.876 115.876 115.029 0.847 RESID 234 (R): HA 4.222 4.222 4.463 -0.241 RESID 234 (R): C 172.677 172.677 173.543 -0.866 RESID 234 (R): CA 54.614 54.614 54.405 0.209 RESID 234 (R): CB 31.710 31.710 31.845 -0.135 RESID 234 (R): H 7.551 7.551 7.384 0.167 RESID 235 (A): N 121.840 121.840 121.155 0.685 RESID 235 (A): HA 3.863 3.863 4.591 -0.728 RESID 235 (A): C 177.987 177.987 176.638 1.349 RESID 235 (A): CA 54.768 54.768 51.270 3.498 RESID 235 (A): CB 18.026 18.026 19.885 -1.859 RESID 235 (A): H 8.388 8.388 8.378 0.010 RESID 236 (A): N 115.506 115.506 125.133 -9.627 RESID 236 (A): HA 3.977 3.977 4.227 -0.250 RESID 236 (A): C 176.713 176.713 176.891 -0.178 RESID 236 (A): CA 52.520 52.520 51.720 0.800 RESID 236 (A): CB 18.739 18.739 18.296 0.443 RESID 236 (A): H 8.231 8.231 8.553 -0.322 RESID 237 (G): N 105.045 105.045 104.720 0.325 RESID 237 (G): C 175.737 175.737 173.636 2.101 RESID 237 (G): CA 45.199 45.199 44.746 0.453 RESID 237 (G): H 8.229 8.229 7.830 0.399 RESID 238 (L): N 119.594 119.594 119.422 0.172 RESID 238 (L): HA 4.104 4.104 4.779 -0.675 RESID 238 (L): C 176.522 176.522 176.316 0.206 RESID 238 (L): CA 54.433 54.433 52.914 1.519 RESID 238 (L): CB 42.327 42.327 44.752 -2.425 RESID 238 (L): H 8.053 8.053 7.601 0.452 RESID 239 (C): N 117.044 117.044 119.491 -2.447 RESID 239 (C): HA 4.239 4.239 4.312 -0.073 RESID 239 (C): C 173.217 173.217 174.410 -1.193 RESID 239 (C): CA 58.368 58.368 60.171 -1.803 RESID 239 (C): CB 28.708 28.708 27.704 1.004 RESID 239 (C): H 7.375 7.375 8.917 -1.542 RESID 240 (C): N 114.944 114.944 115.605 -0.661 RESID 240 (C): HA 4.441 4.441 4.654 -0.213 RESID 240 (C): C 170.418 170.418 173.242 -2.824 RESID 240 (C): CA 56.236 56.236 56.723 -0.487 RESID 240 (C): CB 29.369 29.369 31.378 -2.010 RESID 240 (C): H 7.346 7.346 7.647 -0.301 RESID 241 (R): N 117.257 117.257 120.250 -2.993 RESID 241 (R): HA 4.058 4.058 4.393 -0.335 RESID 241 (R): C 174.896 174.896 175.196 -0.300 RESID 241 (R): CA 56.031 56.031 54.948 1.083 RESID 241 (R): CB 31.439 31.439 31.039 0.400 RESID 241 (R): H 7.880 7.880 8.396 -0.516 RESID 242 (L): N 120.246 120.246 122.637 -2.391 RESID 242 (L): HA 3.902 3.902 4.745 -0.843 RESID 242 (L): C 176.637 176.637 177.786 -1.149 RESID 242 (L): CA 54.528 54.528 54.131 0.397 RESID 242 (L): CB 38.338 38.338 39.341 -1.003 RESID 242 (L): H 7.667 7.667 8.845 -1.178 RESID 243 (V): N 123.817 123.817 119.079 4.738 RESID 243 (V): HA 3.936 3.936 4.119 -0.183 RESID 243 (V): CA 64.709 64.709 64.311 0.398 RESID 243 (V): CB 34.113 34.113 32.396 1.717 RESID 243 (V): H 8.345 8.345 8.135 0.210 RESID 244 (V): HA 4.922 4.922 4.719 0.203 RESID 244 (V): CA 58.000 58.000 58.749 -0.749 RESID 244 (V): CB 34.925 34.925 32.678 2.247 RESID 245 (P): HA 3.859 3.859 4.878 -1.019 RESID 245 (P): C 176.361 176.361 175.912 0.449 RESID 245 (P): CA 61.513 61.513 61.791 -0.278 RESID 245 (P): CB 32.193 32.193 33.138 -0.945 RESID 246 (C): N 123.122 123.122 119.440 3.682 RESID 246 (C): HA 3.788 3.788 4.472 -0.684 RESID 246 (C): C 172.963 172.963 174.608 -1.645 RESID 246 (C): CA 60.225 60.225 59.123 1.101 RESID 246 (C): CB 27.792 27.792 26.810 0.982 RESID 246 (C): H 8.277 8.277 8.326 -0.049 RESID 247 (H): N 125.838 125.838 124.850 0.988 RESID 247 (H): HA 4.623 4.623 4.783 -0.160 RESID 247 (H): C 174.280 174.280 173.975 0.305 RESID 247 (H): CA 56.225 56.225 55.470 0.755 RESID 247 (H): CB 29.394 29.394 33.687 -4.293 RESID 247 (H): H 8.367 8.367 8.611 -0.244 N HA C CA CB H RESID 151 (F): 5.935 0.035 -0.571 0.327 1.797 1.166 RESID 152 (G): -2.837 ----- 0.995 2.966 ----- -2.204 RESID 153 (K): 4.970 -0.337 -0.956 1.212 -0.298 0.465 RESID 154 (L): 8.131 -0.450 0.472 0.481 0.367 -0.386 RESID 155 (G): 7.514 ----- -1.529 -1.332 ----- 0.644 RESID 156 (R): 1.638 -0.820 -0.472 1.800 0.689 0.263 RESID 157 (K): -0.940 -0.270 1.310 0.139 -0.514 0.527 RESID 158 (D): 1.179 -0.047 0.248 -0.564 0.005 -0.280 RESID 159 (A): 1.444 -0.435 -0.440 0.281 -0.024 0.283 RESID 160 (E): -1.937 -0.156 -1.855 1.616 -1.260 0.273 RESID 161 (R): -0.229 -0.167 1.446 0.763 -0.164 -0.345 RESID 162 (Q): -1.357 -0.318 1.922 1.136 -0.457 -0.043 RESID 163 (L): -0.726 -0.155 1.559 -0.001 1.081 0.260 RESID 164 (L): 2.088 -0.087 -1.595 0.916 -1.295 0.662 RESID 165 (S): -0.425 0.003 -2.131 -0.916 0.323 -0.317 RESID 166 (F): 6.447 -0.520 0.412 3.042 -0.141 1.913 RESID 167 (G): 4.558 ----- -0.745 -0.102 ----- 0.417 RESID 168 (N): 0.030 0.275 ----- -1.293 0.927 -0.780 RESID 169 (P): ----- -0.156 1.099 -0.952 0.148 ----- RESID 170 (R): 4.172 -0.066 -0.139 1.826 0.624 0.157 RESID 171 (G): 3.709 ----- 1.323 0.836 ----- 0.791 RESID 172 (T): 0.165 0.601 0.805 0.742 -1.577 0.206 RESID 173 (F): 0.686 0.206 -0.411 0.103 1.799 0.351 RESID 174 (L): 0.269 0.242 0.391 0.044 0.212 0.331 RESID 175 (I): -0.441 1.146 -2.857 0.523 2.594 1.002 RESID 176 (R): -2.764 0.297 0.813 -1.028 1.802 0.661 RESID 177 (E): 0.560 -0.180 0.355 1.769 -0.212 0.205 RESID 178 (S): -0.577 0.094 2.064 -0.122 -0.579 -0.343 RESID 179 (E): 4.071 -0.078 1.087 0.074 1.343 1.750 RESID 180 (T): -2.671 -0.051 1.127 0.654 1.631 0.210 RESID 181 (T): 1.357 -0.167 0.331 -0.296 -0.960 0.461 RESID 182 (K): 1.428 -0.326 0.450 1.179 -0.830 0.306 RESID 183 (G): 4.117 ----- -0.612 0.202 ----- 0.040 RESID 184 (A): -0.023 -0.213 1.362 -1.375 -1.205 0.143 RESID 185 (Y): 2.957 0.437 1.422 0.188 2.660 1.092 RESID 186 (S): 1.763 0.458 -0.309 -0.272 -0.450 0.883 RESID 187 (L): 2.303 0.608 -0.469 -1.042 -0.001 0.813 RESID 188 (S): 4.126 0.063 -1.304 1.380 1.257 0.558 RESID 189 (I): 2.184 -0.226 0.364 1.512 1.696 0.545 RESID 190 (R): 3.674 0.020 -1.584 0.445 1.988 1.044 RESID 191 (D): 6.345 1.098 0.286 -0.672 1.508 1.503 RESID 192 (W): -0.480 -0.113 0.203 2.719 1.131 0.749 RESID 193 (D): 2.258 -0.879 -2.483 -1.718 3.111 -1.842 RESID 194 (D): -2.480 0.206 0.763 -0.250 -0.122 -0.835 RESID 195 (M): 2.159 0.050 0.705 0.743 0.581 0.512 RESID 196 (K): 0.458 -0.145 0.597 -1.449 1.441 1.327 RESID 197 (G): -0.943 ----- 2.240 0.118 ----- -0.516 RESID 198 (D): 8.975 0.187 1.357 0.969 -0.712 0.913 RESID 199 (H): -2.597 -0.019 -1.680 -0.370 -3.365 0.508 RESID 200 (V): -0.974 0.251 1.949 0.610 0.784 0.789 RESID 201 (K): -2.918 -0.286 -0.521 1.312 1.806 -0.180 RESID 202 (H): -5.126 0.205 -0.806 0.241 3.031 -0.138 RESID 203 (Y): -4.563 0.410 -0.027 1.851 3.593 0.663 RESID 204 (K): -0.835 0.261 -0.119 0.349 0.694 1.051 RESID 205 (I): -0.792 0.310 0.504 0.136 -0.814 0.909 RESID 206 (R): 1.147 -0.183 -0.453 1.140 1.590 -0.194 RESID 207 (K): 0.070 0.145 0.946 -0.361 0.852 0.218 RESID 208 (L): 5.820 0.092 0.585 0.550 -0.432 -0.095 RESID 209 (D): 2.430 -0.123 0.537 0.565 -0.736 0.047 RESID 210 (N): 2.281 0.043 -0.700 0.199 -0.207 0.393 RESID 211 (G): 1.092 ----- -1.363 0.698 ----- -0.259 RESID 212 (G): 2.144 ----- 0.651 0.754 ----- 0.866 RESID 213 (Y): 1.617 0.266 2.092 0.908 -0.891 0.185 RESID 214 (Y): 0.340 0.038 -1.455 1.577 1.227 0.788 RESID 215 (I): -1.046 0.381 0.475 0.771 1.809 0.868 RESID 216 (T): 2.036 0.469 ----- -1.356 -0.628 1.232 RESID 217 (T): ----- -1.090 -0.003 0.988 0.117 ----- RESID 218 (R): -1.861 -0.222 -0.294 1.393 -0.206 0.142 RESID 219 (A): 1.886 -0.030 -2.085 -0.087 -0.570 0.524 RESID 220 (Q): -0.028 -0.065 1.626 -0.961 -0.212 0.221 RESID 221 (F): -2.908 -0.047 0.642 0.643 0.409 0.306 RESID 222 (E): 3.302 -0.113 0.559 1.931 0.551 0.406 RESID 223 (T): -10.094 0.289 0.928 -1.630 1.837 -0.259 RESID 224 (L): -3.747 -0.238 0.718 1.226 1.853 0.183 RESID 225 (Q): -0.880 0.725 0.193 1.113 -0.169 1.143 RESID 226 (Q): 1.860 -0.071 -0.115 1.229 0.764 0.363 RESID 227 (L): 2.089 -0.421 -0.677 1.694 -0.043 -0.029 RESID 228 (V): 1.198 -0.481 0.156 0.091 0.610 -0.102 RESID 229 (Q): 4.397 -0.310 1.115 1.255 -0.148 0.401 RESID 230 (H): 0.410 -0.662 0.112 1.798 0.068 0.254 RESID 231 (Y): -5.551 0.009 -2.370 0.176 -0.256 -1.172 RESID 232 (S): -0.971 0.433 -1.092 -0.271 0.547 -0.382 RESID 233 (E): 2.092 -0.016 -0.478 -0.646 0.084 -0.417 RESID 234 (R): 0.847 -0.241 -0.866 0.209 -0.135 0.167 RESID 235 (A): 0.685 -0.728 1.349 3.498 -1.859 0.010 RESID 236 (A): -9.627 -0.250 -0.178 0.800 0.443 -0.322 RESID 237 (G): 0.325 ----- 2.101 0.453 ----- 0.399 RESID 238 (L): 0.172 -0.675 0.206 1.519 -2.425 0.452 RESID 239 (C): -2.447 -0.073 -1.193 -1.803 1.004 -1.542 RESID 240 (C): -0.661 -0.213 -2.824 -0.487 -2.010 -0.301 RESID 241 (R): -2.993 -0.335 -0.300 1.083 0.400 -0.516 RESID 242 (L): -2.391 -0.843 -1.149 0.397 -1.003 -1.178 RESID 243 (V): 4.738 -0.183 ----- 0.398 1.717 0.210 RESID 244 (V): ----- 0.203 ----- -0.749 2.247 ----- RESID 245 (P): ----- -1.019 0.449 -0.278 -0.945 ----- RESID 246 (C): 3.682 -0.684 -1.645 1.101 0.982 -0.049 RESID 247 (H): 0.988 -0.160 0.305 0.755 -4.293 -0.244 DATA CS_STAT_INFO N RMS: 3.343 ppm Count: 94 Average Difference: -0.765 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 107 Average Difference: 0.024 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 94 Average Difference: -0.030 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 98 Average Difference: -0.466 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 89 Average Difference: -0.309 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 94 Average Difference: -0.225 +/- 0.694 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 117.888 5.072 RESID 150 (Y): HA 5.227 5.227 4.221 1.006 RESID 150 (Y): C 175.438 175.438 174.909 0.529 RESID 150 (Y): CA 58.736 58.736 58.140 0.596 RESID 150 (Y): CB 38.144 38.144 38.178 -0.034 RESID 150 (Y): H 7.694 7.694 8.346 -0.652 RESID 151 (F): N 128.698 128.698 123.200 5.498 RESID 151 (F): HA 4.408 4.408 4.370 0.038 RESID 151 (F): C 175.543 175.543 175.791 -0.248 RESID 151 (F): CA 57.419 57.419 57.772 -0.353 RESID 151 (F): CB 40.339 40.339 39.281 1.058 RESID 151 (F): H 9.252 9.252 8.610 0.642 RESID 152 (G): N 104.455 104.455 108.329 -3.874 RESID 152 (G): C 173.958 173.958 172.427 1.531 RESID 152 (G): CA 47.545 47.545 45.028 2.517 RESID 152 (G): H 5.553 5.553 7.351 -1.798 RESID 153 (K): N 127.586 127.586 120.639 6.947 RESID 153 (K): HA 4.209 4.209 4.626 -0.417 RESID 153 (K): C 174.488 174.488 175.646 -1.158 RESID 153 (K): CA 56.995 56.995 55.679 1.316 RESID 153 (K): CB 31.149 31.149 31.925 -0.776 RESID 153 (K): H 8.704 8.704 8.313 0.391 RESID 154 (L): N 128.976 128.976 121.363 7.613 RESID 154 (L): HA 4.400 4.400 4.779 -0.379 RESID 154 (L): C 175.738 175.738 175.219 0.519 RESID 154 (L): CA 54.836 54.836 53.647 1.189 RESID 154 (L): CB 44.584 44.584 45.111 -0.527 RESID 154 (L): H 7.599 7.599 7.821 -0.222 RESID 155 (G): N 114.557 114.557 107.070 7.487 RESID 155 (G): C 173.229 173.229 175.338 -2.109 RESID 155 (G): CA 44.951 44.951 46.201 -1.250 RESID 155 (G): H 9.117 9.117 8.399 0.718 RESID 156 (R): N 121.869 121.869 122.105 -0.236 RESID 156 (R): HA 3.441 3.441 4.293 -0.852 RESID 156 (R): C 177.951 177.951 178.290 -0.339 RESID 156 (R): CA 60.646 60.646 58.792 1.854 RESID 156 (R): CB 31.081 31.081 30.376 0.705 RESID 156 (R): H 8.583 8.583 8.337 0.246 RESID 157 (K): N 118.128 118.128 119.415 -1.287 RESID 157 (K): HA 3.952 3.952 4.247 -0.295 RESID 157 (K): C 179.835 179.835 178.498 1.337 RESID 157 (K): CA 59.567 59.567 59.105 0.462 RESID 157 (K): CB 31.338 31.338 31.982 -0.644 RESID 157 (K): H 8.716 8.716 8.159 0.557 RESID 158 (D): N 120.485 120.485 119.185 1.300 RESID 158 (D): HA 4.416 4.416 4.467 -0.051 RESID 158 (D): C 178.566 178.566 178.249 0.317 RESID 158 (D): CA 57.221 57.221 57.413 -0.192 RESID 158 (D): CB 40.631 40.631 40.551 0.080 RESID 158 (D): H 8.121 8.121 8.374 -0.253 RESID 159 (A): N 122.311 122.311 121.106 1.205 RESID 159 (A): HA 3.771 3.771 4.225 -0.454 RESID 159 (A): C 179.212 179.212 179.659 -0.447 RESID 159 (A): CA 55.347 55.347 55.062 0.285 RESID 159 (A): CB 18.347 18.347 18.453 -0.105 RESID 159 (A): H 8.555 8.555 8.261 0.294 RESID 160 (E): N 115.994 115.994 118.447 -2.453 RESID 160 (E): HA 3.768 3.768 3.913 -0.145 RESID 160 (E): C 177.305 177.305 179.202 -1.897 RESID 160 (E): CA 60.672 60.672 59.343 1.329 RESID 160 (E): CB 28.416 28.416 29.666 -1.250 RESID 160 (E): H 8.300 8.300 7.946 0.354 RESID 161 (R): N 117.450 117.450 117.697 -0.247 RESID 161 (R): HA 3.876 3.876 3.969 -0.093 RESID 161 (R): C 179.290 179.290 178.296 0.994 RESID 161 (R): CA 59.310 59.310 59.046 0.264 RESID 161 (R): CB 29.982 29.982 30.117 -0.135 RESID 161 (R): H 7.784 7.784 8.286 -0.502 RESID 162 (Q): N 117.113 117.113 119.090 -1.977 RESID 162 (Q): HA 3.867 3.867 3.912 -0.045 RESID 162 (Q): C 179.546 179.546 178.186 1.360 RESID 162 (Q): CA 59.001 59.001 57.891 1.110 RESID 162 (Q): CB 28.535 28.535 28.212 0.324 RESID 162 (Q): H 7.816 7.816 7.581 0.235 RESID 163 (L): N 119.516 119.516 120.330 -0.814 RESID 163 (L): HA 3.820 3.820 4.121 -0.301 RESID 163 (L): C 179.443 179.443 178.281 1.162 RESID 163 (L): CA 57.973 57.973 57.568 0.405 RESID 163 (L): CB 43.303 43.303 41.658 1.645 RESID 163 (L): H 8.251 8.251 8.342 -0.091 RESID 164 (L): N 117.732 117.732 114.196 3.536 RESID 164 (L): HA 4.204 4.204 4.312 -0.108 RESID 164 (L): C 175.694 175.694 178.441 -2.747 RESID 164 (L): CA 55.596 55.596 55.240 0.356 RESID 164 (L): CB 39.922 39.922 41.722 -1.800 RESID 164 (L): H 8.065 8.065 7.301 0.764 RESID 165 (S): N 116.327 116.327 116.089 0.238 RESID 165 (S): HA 4.306 4.306 4.075 0.231 RESID 165 (S): C 173.599 173.599 175.451 -1.852 RESID 165 (S): CA 59.789 59.789 60.826 -1.037 RESID 165 (S): CB 64.024 64.024 62.694 1.330 RESID 165 (S): H 7.044 7.044 7.462 -0.418 RESID 166 (F): N 123.590 123.590 118.996 4.594 RESID 166 (F): HA 4.322 4.322 4.641 -0.319 RESID 166 (F): C 176.883 176.883 176.656 0.227 RESID 166 (F): CA 59.921 59.921 57.749 2.172 RESID 166 (F): CB 39.126 39.126 39.144 -0.018 RESID 166 (F): H 8.551 8.551 6.658 1.893 RESID 167 (G): N 113.780 113.780 107.284 6.496 RESID 167 (G): C 174.067 174.067 174.645 -0.578 RESID 167 (G): CA 44.712 44.712 44.729 -0.017 RESID 167 (G): H 8.274 8.274 8.160 0.114 RESID 168 (N): N 119.981 119.981 120.311 -0.330 RESID 168 (N): HA 5.072 5.072 4.786 0.286 RESID 168 (N): CA 50.267 50.267 52.175 -1.908 RESID 168 (N): CB 38.625 38.625 38.058 0.567 RESID 168 (N): H 6.968 6.968 8.098 -1.130 RESID 169 (P): HA 4.495 4.495 4.645 -0.150 RESID 169 (P): C 177.812 177.812 176.671 1.141 RESID 169 (P): CA 61.606 61.606 62.701 -1.095 RESID 169 (P): CB 33.212 33.212 32.825 0.387 RESID 170 (R): N 123.256 123.256 119.536 3.720 RESID 170 (R): HA 3.827 3.827 4.065 -0.238 RESID 170 (R): C 176.996 176.996 177.509 -0.513 RESID 170 (R): CA 58.878 58.878 57.231 1.647 RESID 170 (R): CB 29.917 29.917 29.721 0.196 RESID 170 (R): H 8.706 8.706 8.583 0.123 RESID 171 (G): N 114.429 114.429 111.179 3.250 RESID 171 (G): C 176.003 176.003 174.779 1.224 RESID 171 (G): CA 45.797 45.797 44.962 0.835 RESID 171 (G): H 9.521 9.521 8.972 0.549 RESID 172 (T): N 120.873 120.873 121.270 -0.397 RESID 172 (T): HA 5.278 5.278 4.654 0.624 RESID 172 (T): C 174.172 174.172 173.392 0.780 RESID 172 (T): CA 64.712 64.712 63.996 0.716 RESID 172 (T): CB 67.854 67.854 68.887 -1.033 RESID 172 (T): H 7.842 7.842 7.806 0.036 RESID 173 (F): N 122.731 122.731 123.086 -0.355 RESID 173 (F): HA 6.031 6.031 5.912 0.119 RESID 173 (F): C 172.323 172.323 172.864 -0.541 RESID 173 (F): CA 55.355 55.355 55.121 0.234 RESID 173 (F): CB 44.674 44.674 42.688 1.986 RESID 173 (F): H 8.322 8.322 7.878 0.444 RESID 174 (L): N 114.345 114.345 114.105 0.240 RESID 174 (L): HA 4.789 4.789 4.942 -0.153 RESID 174 (L): C 174.904 174.904 174.600 0.304 RESID 174 (L): CA 54.643 54.643 54.727 -0.084 RESID 174 (L): CB 45.523 45.523 45.245 0.278 RESID 174 (L): H 8.963 8.963 9.172 -0.209 RESID 175 (I): N 119.920 119.920 119.468 0.452 RESID 175 (I): HA 5.622 5.622 5.040 0.582 RESID 175 (I): C 172.685 172.685 175.243 -2.558 RESID 175 (I): CA 60.470 60.470 59.694 0.777 RESID 175 (I): CB 40.167 40.167 39.848 0.319 RESID 175 (I): H 9.366 9.366 8.861 0.505 RESID 176 (R): N 124.071 124.071 125.231 -1.160 RESID 176 (R): HA 5.195 5.195 4.926 0.269 RESID 176 (R): C 175.314 175.314 174.129 1.185 RESID 176 (R): CA 52.515 52.515 53.837 -1.323 RESID 176 (R): CB 34.349 34.349 33.296 1.053 RESID 176 (R): H 9.102 9.102 9.159 -0.057 RESID 177 (E): N 121.893 121.893 122.045 -0.152 RESID 177 (E): HA 4.198 4.198 4.518 -0.320 RESID 177 (E): C 176.503 176.503 175.892 0.611 RESID 177 (E): CA 58.251 58.251 55.728 2.523 RESID 177 (E): CB 30.408 30.408 31.508 -1.100 RESID 177 (E): H 8.838 8.838 8.738 0.100 RESID 178 (S): N 115.898 115.898 120.037 -4.139 RESID 178 (S): HA 4.688 4.688 4.452 0.236 RESID 178 (S): C 176.500 176.500 174.793 1.707 RESID 178 (S): CA 57.187 57.187 58.713 -1.526 RESID 178 (S): CB 63.865 63.865 63.792 0.073 RESID 178 (S): H 7.847 7.847 8.174 -0.327 RESID 179 (E): N 131.171 131.171 126.558 4.613 RESID 179 (E): HA 4.197 4.197 4.101 0.096 RESID 179 (E): C 178.436 178.436 178.245 0.191 RESID 179 (E): CA 58.352 58.352 59.496 -1.144 RESID 179 (E): CB 31.059 31.059 29.552 1.507 RESID 179 (E): H 10.901 10.901 8.850 2.051 RESID 180 (T): N 109.814 109.814 113.722 -3.908 RESID 180 (T): HA 4.239 4.239 4.148 0.091 RESID 180 (T): C 175.768 175.768 173.992 1.776 RESID 180 (T): CA 63.440 63.440 64.095 -0.655 RESID 180 (T): CB 70.734 70.734 68.728 2.006 RESID 180 (T): H 8.271 8.271 8.377 -0.106 RESID 181 (T): N 119.865 119.865 119.825 0.040 RESID 181 (T): HA 4.389 4.389 4.430 -0.041 RESID 181 (T): C 173.086 173.086 173.348 -0.262 RESID 181 (T): CA 61.269 61.269 61.281 -0.012 RESID 181 (T): CB 70.122 70.122 69.582 0.540 RESID 181 (T): H 7.822 7.822 7.820 0.002 RESID 182 (K): N 128.057 128.057 127.169 0.888 RESID 182 (K): HA 4.115 4.115 4.199 -0.084 RESID 182 (K): C 178.198 178.198 177.722 0.476 RESID 182 (K): CA 57.662 57.662 56.187 1.475 RESID 182 (K): CB 31.598 31.598 31.570 0.028 RESID 182 (K): H 8.541 8.541 8.697 -0.156 RESID 183 (G): N 114.078 114.078 112.289 1.789 RESID 183 (G): C 173.097 173.097 173.156 -0.059 RESID 183 (G): CA 45.460 45.460 45.226 0.234 RESID 183 (G): H 8.795 8.795 9.013 -0.218 RESID 184 (A): N 121.093 121.093 120.075 1.018 RESID 184 (A): HA 4.915 4.915 4.914 0.001 RESID 184 (A): C 176.073 176.073 174.688 1.385 RESID 184 (A): CA 49.746 49.746 51.155 -1.409 RESID 184 (A): CB 20.172 20.172 21.457 -1.285 RESID 184 (A): H 7.564 7.564 7.464 0.100 RESID 185 (Y): N 117.702 117.702 115.450 2.252 RESID 185 (Y): HA 5.180 5.180 4.816 0.364 RESID 185 (Y): C 174.304 174.304 172.885 1.419 RESID 185 (Y): CA 57.031 57.031 56.809 0.223 RESID 185 (Y): CB 42.523 42.523 40.144 2.379 RESID 185 (Y): H 8.936 8.936 7.899 1.037 RESID 186 (S): N 116.540 116.540 113.938 2.602 RESID 186 (S): HA 5.628 5.628 5.386 0.242 RESID 186 (S): C 172.810 172.810 173.008 -0.198 RESID 186 (S): CA 56.897 56.897 56.908 -0.011 RESID 186 (S): CB 65.317 65.317 66.655 -1.338 RESID 186 (S): H 9.777 9.777 9.089 0.688 RESID 187 (L): N 129.614 129.614 125.680 3.934 RESID 187 (L): HA 5.265 5.265 4.806 0.459 RESID 187 (L): C 174.969 174.969 175.478 -0.509 RESID 187 (L): CA 53.688 53.688 54.323 -0.635 RESID 187 (L): CB 43.853 43.853 44.479 -0.626 RESID 187 (L): H 9.657 9.657 8.687 0.970 RESID 188 (S): N 126.012 126.012 122.145 3.867 RESID 188 (S): HA 5.325 5.325 5.907 -0.582 RESID 188 (S): C 172.258 172.258 173.683 -1.425 RESID 188 (S): CA 58.618 58.618 56.793 1.825 RESID 188 (S): CB 65.130 65.130 64.500 0.630 RESID 188 (S): H 9.166 9.166 9.168 -0.002 RESID 189 (I): N 123.475 123.475 125.627 -2.152 RESID 189 (I): HA 4.813 4.813 4.990 -0.177 RESID 189 (I): C 174.311 174.311 174.397 -0.086 RESID 189 (I): CA 59.760 59.760 59.351 0.409 RESID 189 (I): CB 44.034 44.034 43.112 0.922 RESID 189 (I): H 9.047 9.047 8.937 0.110 RESID 190 (R): N 127.235 127.235 124.061 3.174 RESID 190 (R): HA 4.376 4.376 4.342 0.034 RESID 190 (R): C 172.691 172.691 174.271 -1.580 RESID 190 (R): CA 56.507 56.507 56.431 0.076 RESID 190 (R): CB 31.700 31.700 29.715 1.986 RESID 190 (R): H 9.005 9.005 8.065 0.940 RESID 191 (D): N 130.124 130.124 124.132 5.992 RESID 191 (D): HA 5.354 5.354 4.240 1.114 RESID 191 (D): C 174.454 174.454 174.281 0.173 RESID 191 (D): CA 51.797 51.797 52.860 -1.063 RESID 191 (D): CB 45.171 45.171 43.773 1.398 RESID 191 (D): H 9.150 9.150 7.666 1.484 RESID 192 (W): N 120.960 120.960 120.614 0.346 RESID 192 (W): HA 4.891 4.891 5.143 -0.252 RESID 192 (W): C 174.992 174.992 175.654 -0.662 RESID 192 (W): CA 57.815 57.815 55.195 2.620 RESID 192 (W): CB 33.061 33.061 31.901 1.160 RESID 192 (W): H 8.367 8.367 7.367 1.000 RESID 193 (D): N 122.767 122.767 118.088 4.679 RESID 193 (D): HA 3.870 3.870 4.418 -0.548 RESID 193 (D): C 173.852 173.852 176.482 -2.630 RESID 193 (D): CA 53.519 53.519 55.313 -1.794 RESID 193 (D): CB 43.310 43.310 40.733 2.577 RESID 193 (D): H 6.718 6.718 8.716 -1.998 RESID 194 (D): N 115.219 115.219 116.119 -0.900 RESID 194 (D): HA 3.850 3.850 3.616 0.234 RESID 194 (D): C 176.269 176.269 175.565 0.704 RESID 194 (D): CA 55.552 55.552 54.601 0.951 RESID 194 (D): CB 40.575 40.575 39.976 0.599 RESID 194 (D): H 7.862 7.862 8.469 -0.607 RESID 195 (M): N 118.867 118.867 118.460 0.407 RESID 195 (M): HA 4.367 4.367 4.316 0.051 RESID 195 (M): C 177.608 177.608 177.450 0.158 RESID 195 (M): CA 56.737 56.737 58.007 -1.270 RESID 195 (M): CB 33.619 33.619 33.782 -0.163 RESID 195 (M): H 8.164 8.164 8.700 -0.536 RESID 196 (K): N 118.981 118.981 116.601 2.380 RESID 196 (K): HA 4.076 4.076 4.370 -0.294 RESID 196 (K): C 177.446 177.446 177.765 -0.319 RESID 196 (K): CA 56.146 56.146 55.670 0.476 RESID 196 (K): CB 33.482 33.482 33.235 0.247 RESID 196 (K): H 9.193 9.193 8.197 0.996 RESID 197 (G): N 108.873 108.873 109.996 -1.123 RESID 197 (G): C 175.457 175.457 172.212 3.245 RESID 197 (G): CA 45.187 45.187 45.268 -0.081 RESID 197 (G): H 7.456 7.456 8.055 -0.599 RESID 198 (D): N 127.134 127.134 119.407 7.727 RESID 198 (D): HA 5.128 5.128 5.035 0.093 RESID 198 (D): C 175.202 175.202 173.993 1.209 RESID 198 (D): CA 55.502 55.502 54.143 1.359 RESID 198 (D): CB 41.519 41.519 43.113 -1.594 RESID 198 (D): H 8.860 8.860 7.859 1.001 RESID 199 (H): N 119.757 119.757 122.872 -3.115 RESID 199 (H): HA 4.730 4.730 4.842 -0.112 RESID 199 (H): C 171.030 171.030 172.725 -1.695 RESID 199 (H): CA 55.924 55.924 56.390 -0.466 RESID 199 (H): CB 29.531 29.531 32.998 -3.467 RESID 199 (H): H 8.507 8.507 8.492 0.015 RESID 200 (V): N 119.858 119.858 121.028 -1.170 RESID 200 (V): HA 4.785 4.785 4.431 0.354 RESID 200 (V): C 175.163 175.163 173.269 1.894 RESID 200 (V): CA 60.291 60.291 59.590 0.701 RESID 200 (V): CB 34.530 34.530 34.204 0.326 RESID 200 (V): H 8.705 8.705 7.561 1.144 RESID 201 (K): N 125.858 125.858 127.188 -1.330 RESID 201 (K): HA 4.414 4.414 4.481 -0.067 RESID 201 (K): C 173.985 173.985 174.491 -0.506 RESID 201 (K): CA 55.461 55.461 53.485 1.976 RESID 201 (K): CB 38.261 38.261 35.922 2.339 RESID 201 (K): H 8.653 8.653 8.879 -0.226 RESID 202 (H): N 118.633 118.633 122.981 -4.348 RESID 202 (H): HA 5.677 5.677 5.469 0.208 RESID 202 (H): C 174.457 174.457 174.713 -0.256 RESID 202 (H): CA 54.413 54.413 54.304 0.109 RESID 202 (H): CB 34.245 34.245 31.183 3.062 RESID 202 (H): H 8.506 8.506 8.355 0.151 RESID 203 (Y): N 122.086 122.086 126.246 -4.160 RESID 203 (Y): HA 4.954 4.954 4.471 0.483 RESID 203 (Y): C 175.117 175.117 175.350 -0.233 RESID 203 (Y): CA 56.986 56.986 57.392 -0.405 RESID 203 (Y): CB 41.477 41.477 39.389 2.088 RESID 203 (Y): H 9.882 9.882 9.225 0.657 RESID 204 (K): N 125.076 125.076 125.660 -0.584 RESID 204 (K): HA 4.538 4.538 4.390 0.148 RESID 204 (K): C 175.565 175.565 175.569 -0.004 RESID 204 (K): CA 56.260 56.260 55.719 0.541 RESID 204 (K): CB 32.482 32.482 32.026 0.456 RESID 204 (K): H 9.643 9.643 8.685 0.958 RESID 205 (I): N 127.477 127.477 127.416 0.061 RESID 205 (I): HA 4.400 4.400 4.042 0.358 RESID 205 (I): C 175.288 175.288 175.327 -0.039 RESID 205 (I): CA 60.355 60.355 60.447 -0.092 RESID 205 (I): CB 39.420 39.420 40.159 -0.739 RESID 205 (I): H 9.119 9.119 7.687 1.432 RESID 206 (R): N 126.517 126.517 123.030 3.487 RESID 206 (R): HA 4.619 4.619 4.698 -0.079 RESID 206 (R): C 173.595 173.595 174.489 -0.894 RESID 206 (R): CA 54.119 54.119 52.481 1.638 RESID 206 (R): CB 33.001 33.001 32.091 0.910 RESID 206 (R): H 8.165 8.165 7.637 0.528 RESID 207 (K): N 119.528 119.528 120.774 -1.246 RESID 207 (K): HA 4.922 4.922 4.743 0.179 RESID 207 (K): C 177.308 177.308 176.529 0.779 RESID 207 (K): CA 54.149 54.149 55.075 -0.926 RESID 207 (K): CB 35.274 35.274 33.598 1.676 RESID 207 (K): H 8.464 8.464 8.471 -0.007 RESID 208 (L): N 129.722 129.722 126.600 3.122 RESID 208 (L): HA 4.435 4.435 4.367 0.068 RESID 208 (L): C 178.250 178.250 178.412 -0.162 RESID 208 (L): CA 54.456 54.456 54.973 -0.517 RESID 208 (L): CB 43.001 43.001 42.936 0.065 RESID 208 (L): H 8.645 8.645 8.624 0.021 RESID 209 (D): N 124.604 124.604 121.430 3.174 RESID 209 (D): HA 4.272 4.272 4.415 -0.143 RESID 209 (D): C 176.929 176.929 176.653 0.276 RESID 209 (D): CA 56.874 56.874 56.573 0.301 RESID 209 (D): CB 40.172 40.172 41.103 -0.931 RESID 209 (D): H 8.824 8.824 8.840 -0.016 RESID 210 (N): N 116.327 116.327 115.348 0.979 RESID 210 (N): HA 4.643 4.643 4.621 0.022 RESID 210 (N): C 174.877 174.877 175.966 -1.089 RESID 210 (N): CA 52.879 52.879 52.902 -0.023 RESID 210 (N): CB 37.939 37.939 38.359 -0.420 RESID 210 (N): H 8.341 8.341 8.026 0.315 RESID 211 (G): N 107.738 107.738 106.623 1.115 RESID 211 (G): C 172.971 172.971 174.547 -1.576 RESID 211 (G): CA 45.442 45.442 44.808 0.634 RESID 211 (G): H 7.485 7.485 7.907 -0.422 RESID 212 (G): N 109.568 109.568 108.563 1.005 RESID 212 (G): C 173.174 173.174 172.605 0.569 RESID 212 (G): CA 44.363 44.363 43.671 0.692 RESID 212 (G): H 8.177 8.177 7.341 0.836 RESID 213 (Y): N 117.910 117.910 115.576 2.334 RESID 213 (Y): HA 5.575 5.575 5.428 0.147 RESID 213 (Y): C 177.165 177.165 174.659 2.506 RESID 213 (Y): CA 57.685 57.685 57.054 0.631 RESID 213 (Y): CB 41.612 41.612 43.404 -1.792 RESID 213 (Y): H 9.351 9.351 9.070 0.281 RESID 214 (Y): N 116.298 116.298 114.714 1.584 RESID 214 (Y): HA 5.245 5.245 5.186 0.059 RESID 214 (Y): C 172.594 172.594 173.812 -1.218 RESID 214 (Y): CA 57.892 57.892 56.869 1.023 RESID 214 (Y): CB 41.156 41.156 40.539 0.617 RESID 214 (Y): H 9.170 9.170 8.232 0.938 RESID 215 (I): N 120.631 120.631 120.220 0.411 RESID 215 (I): HA 4.463 4.463 4.211 0.252 RESID 215 (I): C 176.853 176.853 176.307 0.546 RESID 215 (I): CA 63.389 63.389 62.169 1.220 RESID 215 (I): CB 40.382 40.382 38.763 1.619 RESID 215 (I): H 9.794 9.794 8.639 1.155 RESID 216 (T): N 114.647 114.647 113.328 1.319 RESID 216 (T): HA 5.135 5.135 4.797 0.338 RESID 216 (T): CA 58.086 58.086 60.535 -2.450 RESID 216 (T): CB 69.977 69.977 71.839 -1.862 RESID 216 (T): H 8.851 8.851 7.653 1.198 RESID 217 (T): HA 3.337 3.337 4.063 -0.726 RESID 217 (T): C 175.574 175.574 175.245 0.329 RESID 217 (T): CA 64.861 64.861 64.049 0.812 RESID 217 (T): CB 68.837 68.837 68.649 0.188 RESID 218 (R): N 118.089 118.089 119.859 -1.770 RESID 218 (R): HA 4.099 4.099 4.241 -0.142 RESID 218 (R): C 175.508 175.508 175.724 -0.216 RESID 218 (R): CA 57.080 57.080 56.388 0.692 RESID 218 (R): CB 30.414 30.414 30.724 -0.310 RESID 218 (R): H 7.845 7.845 7.456 0.389 RESID 219 (A): N 124.301 124.301 122.158 2.143 RESID 219 (A): HA 4.329 4.329 4.325 0.004 RESID 219 (A): C 172.715 172.715 174.777 -2.062 RESID 219 (A): CA 51.826 51.826 51.773 0.053 RESID 219 (A): CB 19.726 19.726 20.410 -0.683 RESID 219 (A): H 7.795 7.795 7.466 0.329 RESID 220 (Q): N 119.702 119.702 119.216 0.486 RESID 220 (Q): HA 5.053 5.053 5.153 -0.100 RESID 220 (Q): C 175.431 175.431 173.474 1.957 RESID 220 (Q): CA 53.347 53.347 53.621 -0.274 RESID 220 (Q): CB 31.406 31.406 31.805 -0.400 RESID 220 (Q): H 7.785 7.785 7.566 0.219 RESID 221 (F): N 118.122 118.122 119.170 -1.048 RESID 221 (F): HA 4.890 4.890 4.915 -0.025 RESID 221 (F): C 175.854 175.854 175.064 0.790 RESID 221 (F): CA 57.106 57.106 56.555 0.551 RESID 221 (F): CB 44.030 44.030 43.609 0.420 RESID 221 (F): H 9.237 9.237 8.833 0.404 RESID 222 (E): N 122.100 122.100 118.379 3.721 RESID 222 (E): HA 4.221 4.221 4.409 -0.188 RESID 222 (E): C 176.880 176.880 176.389 0.491 RESID 222 (E): CA 59.536 59.536 57.092 2.444 RESID 222 (E): CB 30.727 30.727 30.404 0.323 RESID 222 (E): H 9.104 9.104 8.708 0.396 RESID 223 (T): N 101.818 101.818 111.673 -9.855 RESID 223 (T): HA 4.924 4.924 4.608 0.316 RESID 223 (T): C 174.750 174.750 174.143 0.607 RESID 223 (T): CA 58.343 58.343 59.937 -1.594 RESID 223 (T): CB 73.230 73.230 71.041 2.189 RESID 223 (T): H 7.345 7.345 7.511 -0.166 RESID 224 (L): N 121.049 121.049 126.027 -4.978 RESID 224 (L): HA 3.641 3.641 3.826 -0.185 RESID 224 (L): C 178.340 178.340 177.648 0.692 RESID 224 (L): CA 57.040 57.040 57.134 -0.094 RESID 224 (L): CB 41.998 41.998 40.923 1.075 RESID 224 (L): H 8.740 8.740 8.619 0.121 RESID 225 (Q): N 118.131 118.131 118.310 -0.179 RESID 225 (Q): HA 3.967 3.967 3.249 0.718 RESID 225 (Q): C 178.196 178.196 178.063 0.133 RESID 225 (Q): CA 59.804 59.804 59.050 0.754 RESID 225 (Q): CB 27.997 27.997 28.462 -0.465 RESID 225 (Q): H 8.762 8.762 7.742 1.020 RESID 226 (Q): N 119.113 119.113 117.604 1.509 RESID 226 (Q): HA 3.963 3.963 4.044 -0.081 RESID 226 (Q): C 177.938 177.938 178.103 -0.165 RESID 226 (Q): CA 58.794 58.794 57.602 1.192 RESID 226 (Q): CB 29.488 29.488 28.530 0.958 RESID 226 (Q): H 7.876 7.876 7.382 0.494 RESID 227 (L): N 123.782 123.782 122.138 1.644 RESID 227 (L): HA 2.130 2.130 2.466 -0.336 RESID 227 (L): C 177.375 177.375 178.243 -0.868 RESID 227 (L): CA 59.200 59.200 57.586 1.614 RESID 227 (L): CB 41.624 41.624 41.660 -0.036 RESID 227 (L): H 7.029 7.029 7.483 -0.454 RESID 228 (V): N 119.694 119.694 118.238 1.456 RESID 228 (V): HA 2.766 2.766 3.259 -0.493 RESID 228 (V): C 178.577 178.577 178.322 0.255 RESID 228 (V): CA 66.455 66.455 66.337 0.118 RESID 228 (V): CB 31.304 31.304 30.623 0.681 RESID 228 (V): H 7.972 7.972 8.128 -0.156 RESID 229 (Q): N 119.975 119.975 116.997 2.978 RESID 229 (Q): HA 3.736 3.736 3.927 -0.191 RESID 229 (Q): C 178.367 178.367 178.377 -0.010 RESID 229 (Q): CA 59.162 59.162 58.362 0.800 RESID 229 (Q): CB 28.056 28.056 27.978 0.078 RESID 229 (Q): H 8.106 8.106 7.637 0.469 RESID 230 (H): N 118.594 118.594 120.193 -1.599 RESID 230 (H): HA 4.007 4.007 4.243 -0.236 RESID 230 (H): C 177.663 177.663 177.484 0.179 RESID 230 (H): CA 60.239 60.239 59.395 0.844 RESID 230 (H): CB 30.642 30.642 30.177 0.465 RESID 230 (H): H 7.629 7.629 7.439 0.190 RESID 231 (Y): N 114.527 114.527 118.907 -4.380 RESID 231 (Y): HA 4.877 4.877 5.013 -0.136 RESID 231 (Y): C 175.464 175.464 178.464 -3.000 RESID 231 (Y): CA 60.105 60.105 60.150 -0.045 RESID 231 (Y): CB 37.523 37.523 38.005 -0.482 RESID 231 (Y): H 7.451 7.451 8.209 -0.758 RESID 232 (S): N 114.292 114.292 113.530 0.762 RESID 232 (S): HA 4.834 4.834 4.359 0.475 RESID 232 (S): C 175.106 175.106 175.278 -0.172 RESID 232 (S): CA 59.868 59.868 60.539 -0.671 RESID 232 (S): CB 63.342 63.342 62.828 0.514 RESID 232 (S): H 7.613 7.613 7.884 -0.271 RESID 233 (E): N 121.606 121.606 118.928 2.678 RESID 233 (E): HA 4.162 4.162 4.231 -0.069 RESID 233 (E): C 176.709 176.709 176.784 -0.075 RESID 233 (E): CA 57.553 57.553 57.816 -0.263 RESID 233 (E): CB 30.558 30.558 30.551 0.007 RESID 233 (E): H 7.257 7.257 7.648 -0.391 RESID 234 (R): N 115.876 115.876 114.984 0.892 RESID 234 (R): HA 4.222 4.222 4.466 -0.244 RESID 234 (R): C 172.677 172.677 173.636 -0.959 RESID 234 (R): CA 54.614 54.614 54.664 -0.050 RESID 234 (R): CB 31.710 31.710 31.617 0.093 RESID 234 (R): H 7.551 7.551 7.678 -0.127 RESID 235 (A): N 121.840 121.840 121.379 0.461 RESID 235 (A): HA 3.863 3.863 4.678 -0.815 RESID 235 (A): C 177.987 177.987 176.729 1.258 RESID 235 (A): CA 54.768 54.768 51.433 3.335 RESID 235 (A): CB 18.026 18.026 19.370 -1.344 RESID 235 (A): H 8.388 8.388 8.433 -0.045 RESID 236 (A): N 115.506 115.506 125.945 -10.439 RESID 236 (A): HA 3.977 3.977 4.222 -0.245 RESID 236 (A): C 176.713 176.713 177.226 -0.513 RESID 236 (A): CA 52.520 52.520 52.176 0.344 RESID 236 (A): CB 18.739 18.739 18.131 0.608 RESID 236 (A): H 8.231 8.231 8.662 -0.431 RESID 237 (G): N 105.045 105.045 105.445 -0.400 RESID 237 (G): C 175.737 175.737 173.629 2.108 RESID 237 (G): CA 45.199 45.199 44.802 0.397 RESID 237 (G): H 8.229 8.229 7.688 0.541 RESID 238 (L): N 119.594 119.594 118.743 0.851 RESID 238 (L): HA 4.104 4.104 4.634 -0.530 RESID 238 (L): C 176.522 176.522 176.827 -0.305 RESID 238 (L): CA 54.433 54.433 52.771 1.662 RESID 238 (L): CB 42.327 42.327 43.855 -1.528 RESID 238 (L): H 8.053 8.053 7.687 0.366 RESID 239 (C): N 117.044 117.044 119.880 -2.836 RESID 239 (C): HA 4.239 4.239 4.392 -0.153 RESID 239 (C): C 173.217 173.217 174.740 -1.523 RESID 239 (C): CA 58.368 58.368 59.591 -1.223 RESID 239 (C): CB 28.708 28.708 28.290 0.418 RESID 239 (C): H 7.375 7.375 8.933 -1.558 RESID 240 (C): N 114.944 114.944 117.740 -2.796 RESID 240 (C): HA 4.441 4.441 4.733 -0.292 RESID 240 (C): C 170.418 170.418 173.599 -3.181 RESID 240 (C): CA 56.236 56.236 57.673 -1.438 RESID 240 (C): CB 29.369 29.369 30.661 -1.292 RESID 240 (C): H 7.346 7.346 7.927 -0.581 RESID 241 (R): N 117.257 117.257 122.202 -4.945 RESID 241 (R): HA 4.058 4.058 4.338 -0.280 RESID 241 (R): C 174.896 174.896 174.947 -0.051 RESID 241 (R): CA 56.031 56.031 54.726 1.305 RESID 241 (R): CB 31.439 31.439 30.562 0.876 RESID 241 (R): H 7.880 7.880 8.348 -0.468 RESID 242 (L): N 120.246 120.246 122.269 -2.023 RESID 242 (L): HA 3.902 3.902 4.384 -0.482 RESID 242 (L): C 176.637 176.637 175.188 1.449 RESID 242 (L): CA 54.528 54.528 54.133 0.395 RESID 242 (L): CB 38.338 38.338 40.033 -1.695 RESID 242 (L): H 7.667 7.667 8.865 -1.198 RESID 243 (V): N 123.817 123.817 123.705 0.112 RESID 243 (V): HA 3.936 3.936 4.500 -0.564 RESID 243 (V): CA 64.709 64.709 61.188 3.521 RESID 243 (V): CB 34.113 34.113 32.197 1.916 RESID 243 (V): H 8.345 8.345 7.991 0.354 RESID 244 (V): HA 4.922 4.922 4.518 0.404 RESID 244 (V): CA 58.000 58.000 59.325 -1.325 RESID 244 (V): CB 34.925 34.925 36.292 -1.367 RESID 245 (P): HA 3.859 3.859 4.812 -0.953 RESID 245 (P): C 176.361 176.361 175.655 0.706 RESID 245 (P): CA 61.513 61.513 62.130 -0.617 RESID 245 (P): CB 32.193 32.193 31.290 0.903 RESID 246 (C): N 123.122 123.122 127.014 -3.892 RESID 246 (C): HA 3.788 3.788 4.394 -0.606 RESID 246 (C): C 172.963 172.963 174.133 -1.170 RESID 246 (C): CA 60.225 60.225 58.740 1.484 RESID 246 (C): CB 27.792 27.792 27.094 0.698 RESID 246 (C): H 8.277 8.277 8.391 -0.114 RESID 247 (H): N 125.838 125.838 121.179 4.659 RESID 247 (H): HA 4.623 4.623 5.257 -0.634 RESID 247 (H): C 174.280 174.280 173.592 0.688 RESID 247 (H): CA 56.225 56.225 54.490 1.735 RESID 247 (H): CB 29.394 29.394 31.643 -2.249 RESID 247 (H): H 8.367 8.367 7.990 0.377 N HA C CA CB H RESID 151 (F): 5.498 0.038 -0.248 -0.353 1.058 0.642 RESID 152 (G): -3.874 ----- 1.531 2.517 ----- -1.798 RESID 153 (K): 6.947 -0.417 -1.158 1.316 -0.776 0.391 RESID 154 (L): 7.613 -0.379 0.519 1.189 -0.527 -0.222 RESID 155 (G): 7.487 ----- -2.109 -1.250 ----- 0.718 RESID 156 (R): -0.236 -0.852 -0.339 1.854 0.705 0.246 RESID 157 (K): -1.287 -0.295 1.337 0.462 -0.644 0.557 RESID 158 (D): 1.300 -0.051 0.317 -0.192 0.080 -0.253 RESID 159 (A): 1.205 -0.454 -0.447 0.285 -0.105 0.294 RESID 160 (E): -2.453 -0.145 -1.897 1.329 -1.250 0.354 RESID 161 (R): -0.247 -0.093 0.994 0.264 -0.135 -0.502 RESID 162 (Q): -1.977 -0.045 1.360 1.110 0.324 0.235 RESID 163 (L): -0.814 -0.301 1.162 0.405 1.645 -0.091 RESID 164 (L): 3.536 -0.108 -2.747 0.356 -1.800 0.764 RESID 165 (S): 0.238 0.231 -1.852 -1.037 1.330 -0.418 RESID 166 (F): 4.594 -0.319 0.227 2.172 -0.018 1.893 RESID 167 (G): 6.496 ----- -0.578 -0.017 ----- 0.114 RESID 168 (N): -0.330 0.286 ----- -1.908 0.567 -1.130 RESID 169 (P): ----- -0.150 1.141 -1.095 0.387 ----- RESID 170 (R): 3.720 -0.238 -0.513 1.647 0.196 0.123 RESID 171 (G): 3.250 ----- 1.224 0.835 ----- 0.549 RESID 172 (T): -0.397 0.624 0.780 0.716 -1.033 0.036 RESID 173 (F): -0.355 0.119 -0.541 0.234 1.986 0.444 RESID 174 (L): 0.240 -0.153 0.304 -0.084 0.278 -0.209 RESID 175 (I): 0.452 0.582 -2.558 0.777 0.319 0.505 RESID 176 (R): -1.160 0.269 1.185 -1.323 1.053 -0.057 RESID 177 (E): -0.152 -0.320 0.611 2.523 -1.100 0.100 RESID 178 (S): -4.139 0.236 1.707 -1.526 0.073 -0.327 RESID 179 (E): 4.613 0.096 0.191 -1.144 1.507 2.051 RESID 180 (T): -3.908 0.091 1.776 -0.655 2.006 -0.106 RESID 181 (T): 0.040 -0.041 -0.262 -0.012 0.540 0.002 RESID 182 (K): 0.888 -0.084 0.476 1.475 0.028 -0.156 RESID 183 (G): 1.789 ----- -0.059 0.234 ----- -0.218 RESID 184 (A): 1.018 0.001 1.385 -1.409 -1.285 0.100 RESID 185 (Y): 2.252 0.364 1.419 0.223 2.379 1.037 RESID 186 (S): 2.602 0.242 -0.198 -0.011 -1.338 0.688 RESID 187 (L): 3.934 0.459 -0.509 -0.635 -0.626 0.970 RESID 188 (S): 3.867 -0.582 -1.425 1.825 0.630 -0.002 RESID 189 (I): -2.152 -0.177 -0.086 0.409 0.922 0.110 RESID 190 (R): 3.174 0.034 -1.580 0.076 1.986 0.940 RESID 191 (D): 5.992 1.114 0.173 -1.063 1.398 1.484 RESID 192 (W): 0.346 -0.252 -0.662 2.620 1.160 1.000 RESID 193 (D): 4.679 -0.548 -2.630 -1.794 2.577 -1.998 RESID 194 (D): -0.900 0.234 0.704 0.951 0.599 -0.607 RESID 195 (M): 0.407 0.051 0.158 -1.270 -0.163 -0.536 RESID 196 (K): 2.380 -0.294 -0.319 0.476 0.247 0.996 RESID 197 (G): -1.123 ----- 3.245 -0.081 ----- -0.599 RESID 198 (D): 7.727 0.093 1.209 1.359 -1.594 1.001 RESID 199 (H): -3.115 -0.112 -1.695 -0.466 -3.467 0.015 RESID 200 (V): -1.170 0.354 1.894 0.701 0.326 1.144 RESID 201 (K): -1.330 -0.067 -0.506 1.976 2.339 -0.226 RESID 202 (H): -4.348 0.208 -0.256 0.109 3.062 0.151 RESID 203 (Y): -4.160 0.483 -0.233 -0.405 2.088 0.657 RESID 204 (K): -0.584 0.148 -0.004 0.541 0.456 0.958 RESID 205 (I): 0.061 0.358 -0.039 -0.092 -0.739 1.432 RESID 206 (R): 3.487 -0.079 -0.894 1.638 0.910 0.528 RESID 207 (K): -1.246 0.179 0.779 -0.926 1.676 -0.007 RESID 208 (L): 3.122 0.068 -0.162 -0.517 0.065 0.021 RESID 209 (D): 3.174 -0.143 0.276 0.301 -0.931 -0.016 RESID 210 (N): 0.979 0.022 -1.089 -0.023 -0.420 0.315 RESID 211 (G): 1.115 ----- -1.576 0.634 ----- -0.422 RESID 212 (G): 1.005 ----- 0.569 0.692 ----- 0.836 RESID 213 (Y): 2.334 0.147 2.506 0.631 -1.792 0.281 RESID 214 (Y): 1.584 0.059 -1.218 1.023 0.617 0.938 RESID 215 (I): 0.411 0.252 0.546 1.220 1.619 1.155 RESID 216 (T): 1.319 0.338 ----- -2.450 -1.862 1.198 RESID 217 (T): ----- -0.726 0.329 0.812 0.188 ----- RESID 218 (R): -1.770 -0.142 -0.216 0.692 -0.310 0.389 RESID 219 (A): 2.143 0.004 -2.062 0.053 -0.683 0.329 RESID 220 (Q): 0.486 -0.100 1.957 -0.274 -0.400 0.219 RESID 221 (F): -1.048 -0.025 0.790 0.551 0.420 0.404 RESID 222 (E): 3.721 -0.188 0.491 2.444 0.323 0.396 RESID 223 (T): -9.855 0.316 0.607 -1.594 2.189 -0.166 RESID 224 (L): -4.978 -0.185 0.692 -0.094 1.075 0.121 RESID 225 (Q): -0.179 0.718 0.133 0.754 -0.465 1.020 RESID 226 (Q): 1.509 -0.081 -0.165 1.192 0.958 0.494 RESID 227 (L): 1.644 -0.336 -0.868 1.614 -0.036 -0.454 RESID 228 (V): 1.456 -0.493 0.255 0.118 0.681 -0.156 RESID 229 (Q): 2.978 -0.191 -0.010 0.800 0.078 0.469 RESID 230 (H): -1.599 -0.236 0.179 0.844 0.465 0.190 RESID 231 (Y): -4.380 -0.136 -3.000 -0.045 -0.482 -0.758 RESID 232 (S): 0.762 0.475 -0.172 -0.671 0.514 -0.271 RESID 233 (E): 2.678 -0.069 -0.075 -0.263 0.007 -0.391 RESID 234 (R): 0.892 -0.244 -0.959 -0.050 0.093 -0.127 RESID 235 (A): 0.461 -0.815 1.258 3.335 -1.344 -0.045 RESID 236 (A): -10.439 -0.245 -0.513 0.344 0.608 -0.431 RESID 237 (G): -0.400 ----- 2.108 0.397 ----- 0.541 RESID 238 (L): 0.851 -0.530 -0.305 1.662 -1.528 0.366 RESID 239 (C): -2.836 -0.153 -1.523 -1.223 0.418 -1.558 RESID 240 (C): -2.796 -0.292 -3.181 -1.438 -1.292 -0.581 RESID 241 (R): -4.945 -0.280 -0.051 1.305 0.876 -0.468 RESID 242 (L): -2.023 -0.482 1.449 0.395 -1.695 -1.198 RESID 243 (V): 0.112 -0.564 ----- 3.521 1.916 0.354 RESID 244 (V): ----- 0.404 ----- -1.325 -1.367 ----- RESID 245 (P): ----- -0.953 0.706 -0.617 0.903 ----- RESID 246 (C): -3.892 -0.606 -1.170 1.484 0.698 -0.114 RESID 247 (H): 4.659 -0.634 0.688 1.735 -2.249 0.377 DATA CS_STAT_INFO N RMS: 3.375 ppm Count: 94 Average Difference: -0.571 +/- 3.344 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 107 Average Difference: 0.030 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 94 Average Difference: 0.008 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 98 Average Difference: -0.351 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 89 Average Difference: -0.203 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 94 Average Difference: -0.174 +/- 0.701 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.735 4.225 RESID 150 (Y): HA 5.227 5.227 3.743 1.484 RESID 150 (Y): C 175.438 175.438 174.696 0.742 RESID 150 (Y): CA 58.736 58.736 58.100 0.636 RESID 150 (Y): CB 38.144 38.144 37.829 0.315 RESID 150 (Y): H 7.694 7.694 8.311 -0.617 RESID 151 (F): N 128.698 128.698 122.294 6.404 RESID 151 (F): HA 4.408 4.408 4.298 0.110 RESID 151 (F): C 175.543 175.543 175.922 -0.379 RESID 151 (F): CA 57.419 57.419 58.007 -0.588 RESID 151 (F): CB 40.339 40.339 39.468 0.871 RESID 151 (F): H 9.252 9.252 8.191 1.061 RESID 152 (G): N 104.455 104.455 108.065 -3.610 RESID 152 (G): C 173.958 173.958 172.825 1.133 RESID 152 (G): CA 47.545 47.545 44.869 2.676 RESID 152 (G): H 5.553 5.553 7.435 -1.882 RESID 153 (K): N 127.586 127.586 122.132 5.454 RESID 153 (K): HA 4.209 4.209 4.518 -0.309 RESID 153 (K): C 174.488 174.488 175.664 -1.176 RESID 153 (K): CA 56.995 56.995 56.195 0.800 RESID 153 (K): CB 31.149 31.149 31.637 -0.488 RESID 153 (K): H 8.704 8.704 8.278 0.426 RESID 154 (L): N 128.976 128.976 120.289 8.687 RESID 154 (L): HA 4.400 4.400 4.891 -0.491 RESID 154 (L): C 175.738 175.738 175.301 0.437 RESID 154 (L): CA 54.836 54.836 54.112 0.724 RESID 154 (L): CB 44.584 44.584 44.457 0.127 RESID 154 (L): H 7.599 7.599 7.900 -0.301 RESID 155 (G): N 114.557 114.557 106.836 7.721 RESID 155 (G): C 173.229 173.229 175.163 -1.934 RESID 155 (G): CA 44.951 44.951 46.383 -1.432 RESID 155 (G): H 9.117 9.117 8.502 0.615 RESID 156 (R): N 121.869 121.869 120.280 1.589 RESID 156 (R): HA 3.441 3.441 4.307 -0.866 RESID 156 (R): C 177.951 177.951 178.246 -0.295 RESID 156 (R): CA 60.646 60.646 59.137 1.509 RESID 156 (R): CB 31.081 31.081 30.318 0.763 RESID 156 (R): H 8.583 8.583 8.299 0.284 RESID 157 (K): N 118.128 118.128 119.205 -1.077 RESID 157 (K): HA 3.952 3.952 4.205 -0.253 RESID 157 (K): C 179.835 179.835 178.399 1.436 RESID 157 (K): CA 59.567 59.567 59.051 0.516 RESID 157 (K): CB 31.338 31.338 31.385 -0.047 RESID 157 (K): H 8.716 8.716 8.330 0.386 RESID 158 (D): N 120.485 120.485 119.360 1.125 RESID 158 (D): HA 4.416 4.416 4.302 0.114 RESID 158 (D): C 178.566 178.566 177.981 0.585 RESID 158 (D): CA 57.221 57.221 57.790 -0.569 RESID 158 (D): CB 40.631 40.631 40.709 -0.078 RESID 158 (D): H 8.121 8.121 8.785 -0.664 RESID 159 (A): N 122.311 122.311 121.748 0.563 RESID 159 (A): HA 3.771 3.771 4.074 -0.303 RESID 159 (A): C 179.212 179.212 179.163 0.049 RESID 159 (A): CA 55.347 55.347 54.956 0.390 RESID 159 (A): CB 18.347 18.347 18.614 -0.268 RESID 159 (A): H 8.555 8.555 8.379 0.176 RESID 160 (E): N 115.994 115.994 117.877 -1.883 RESID 160 (E): HA 3.768 3.768 3.930 -0.162 RESID 160 (E): C 177.305 177.305 179.058 -1.753 RESID 160 (E): CA 60.672 60.672 59.039 1.633 RESID 160 (E): CB 28.416 28.416 29.628 -1.212 RESID 160 (E): H 8.300 8.300 7.844 0.456 RESID 161 (R): N 117.450 117.450 118.184 -0.734 RESID 161 (R): HA 3.876 3.876 4.044 -0.168 RESID 161 (R): C 179.290 179.290 178.603 0.687 RESID 161 (R): CA 59.310 59.310 58.912 0.398 RESID 161 (R): CB 29.982 29.982 30.153 -0.171 RESID 161 (R): H 7.784 7.784 8.352 -0.568 RESID 162 (Q): N 117.113 117.113 120.936 -3.823 RESID 162 (Q): HA 3.867 3.867 3.784 0.083 RESID 162 (Q): C 179.546 179.546 177.902 1.644 RESID 162 (Q): CA 59.001 59.001 58.169 0.832 RESID 162 (Q): CB 28.535 28.535 27.785 0.750 RESID 162 (Q): H 7.816 7.816 7.854 -0.038 RESID 163 (L): N 119.516 119.516 118.907 0.609 RESID 163 (L): HA 3.820 3.820 4.391 -0.571 RESID 163 (L): C 179.443 179.443 177.739 1.704 RESID 163 (L): CA 57.973 57.973 56.857 1.116 RESID 163 (L): CB 43.303 43.303 42.141 1.162 RESID 163 (L): H 8.251 8.251 7.863 0.388 RESID 164 (L): N 117.732 117.732 115.096 2.636 RESID 164 (L): HA 4.204 4.204 4.358 -0.154 RESID 164 (L): C 175.694 175.694 177.724 -2.030 RESID 164 (L): CA 55.596 55.596 55.047 0.549 RESID 164 (L): CB 39.922 39.922 42.239 -2.317 RESID 164 (L): H 8.065 8.065 7.330 0.735 RESID 165 (S): N 116.327 116.327 115.861 0.466 RESID 165 (S): HA 4.306 4.306 4.168 0.138 RESID 165 (S): C 173.599 173.599 175.589 -1.990 RESID 165 (S): CA 59.789 59.789 60.935 -1.146 RESID 165 (S): CB 64.024 64.024 62.965 1.059 RESID 165 (S): H 7.044 7.044 7.514 -0.470 RESID 166 (F): N 123.590 123.590 117.516 6.074 RESID 166 (F): HA 4.322 4.322 4.635 -0.313 RESID 166 (F): C 176.883 176.883 176.829 0.054 RESID 166 (F): CA 59.921 59.921 57.240 2.681 RESID 166 (F): CB 39.126 39.126 39.339 -0.213 RESID 166 (F): H 8.551 8.551 6.563 1.988 RESID 167 (G): N 113.780 113.780 107.088 6.692 RESID 167 (G): C 174.067 174.067 174.618 -0.551 RESID 167 (G): CA 44.712 44.712 44.888 -0.175 RESID 167 (G): H 8.274 8.274 8.350 -0.076 RESID 168 (N): N 119.981 119.981 119.365 0.616 RESID 168 (N): HA 5.072 5.072 4.875 0.197 RESID 168 (N): CA 50.267 50.267 51.251 -0.984 RESID 168 (N): CB 38.625 38.625 37.609 1.016 RESID 168 (N): H 6.968 6.968 8.444 -1.476 RESID 169 (P): HA 4.495 4.495 4.601 -0.106 RESID 169 (P): C 177.812 177.812 176.690 1.122 RESID 169 (P): CA 61.606 61.606 62.638 -1.032 RESID 169 (P): CB 33.212 33.212 32.949 0.263 RESID 170 (R): N 123.256 123.256 118.942 4.314 RESID 170 (R): HA 3.827 3.827 3.906 -0.079 RESID 170 (R): C 176.996 176.996 176.887 0.109 RESID 170 (R): CA 58.878 58.878 57.109 1.769 RESID 170 (R): CB 29.917 29.917 29.068 0.849 RESID 170 (R): H 8.706 8.706 8.572 0.134 RESID 171 (G): N 114.429 114.429 110.327 4.102 RESID 171 (G): C 176.003 176.003 174.628 1.375 RESID 171 (G): CA 45.797 45.797 45.015 0.782 RESID 171 (G): H 9.521 9.521 8.667 0.854 RESID 172 (T): N 120.873 120.873 120.864 0.009 RESID 172 (T): HA 5.278 5.278 4.746 0.532 RESID 172 (T): C 174.172 174.172 173.007 1.165 RESID 172 (T): CA 64.712 64.712 63.729 0.983 RESID 172 (T): CB 67.854 67.854 69.014 -1.160 RESID 172 (T): H 7.842 7.842 7.694 0.148 RESID 173 (F): N 122.731 122.731 124.015 -1.284 RESID 173 (F): HA 6.031 6.031 5.516 0.515 RESID 173 (F): C 172.323 172.323 174.310 -1.987 RESID 173 (F): CA 55.355 55.355 55.967 -0.612 RESID 173 (F): CB 44.674 44.674 43.433 1.241 RESID 173 (F): H 8.322 8.322 8.710 -0.388 RESID 174 (L): N 114.345 114.345 115.505 -1.160 RESID 174 (L): HA 4.789 4.789 4.896 -0.107 RESID 174 (L): C 174.904 174.904 174.419 0.485 RESID 174 (L): CA 54.643 54.643 54.515 0.128 RESID 174 (L): CB 45.523 45.523 45.626 -0.103 RESID 174 (L): H 8.963 8.963 9.124 -0.161 RESID 175 (I): N 119.920 119.920 120.511 -0.591 RESID 175 (I): HA 5.622 5.622 4.447 1.175 RESID 175 (I): C 172.685 172.685 175.363 -2.678 RESID 175 (I): CA 60.470 60.470 59.797 0.673 RESID 175 (I): CB 40.167 40.167 37.253 2.914 RESID 175 (I): H 9.366 9.366 8.756 0.610 RESID 176 (R): N 124.071 124.071 127.131 -3.060 RESID 176 (R): HA 5.195 5.195 4.902 0.293 RESID 176 (R): C 175.314 175.314 174.423 0.891 RESID 176 (R): CA 52.515 52.515 53.506 -0.991 RESID 176 (R): CB 34.349 34.349 32.715 1.634 RESID 176 (R): H 9.102 9.102 8.625 0.477 RESID 177 (E): N 121.893 121.893 121.396 0.497 RESID 177 (E): HA 4.198 4.198 4.410 -0.212 RESID 177 (E): C 176.503 176.503 176.097 0.406 RESID 177 (E): CA 58.251 58.251 56.306 1.945 RESID 177 (E): CB 30.408 30.408 30.806 -0.398 RESID 177 (E): H 8.838 8.838 8.637 0.201 RESID 178 (S): N 115.898 115.898 116.557 -0.659 RESID 178 (S): HA 4.688 4.688 4.541 0.147 RESID 178 (S): C 176.500 176.500 174.809 1.691 RESID 178 (S): CA 57.187 57.187 57.260 -0.073 RESID 178 (S): CB 63.865 63.865 63.936 -0.071 RESID 178 (S): H 7.847 7.847 8.104 -0.257 RESID 179 (E): N 131.171 131.171 127.077 4.094 RESID 179 (E): HA 4.197 4.197 4.238 -0.041 RESID 179 (E): C 178.436 178.436 177.501 0.935 RESID 179 (E): CA 58.352 58.352 58.640 -0.288 RESID 179 (E): CB 31.059 31.059 29.622 1.437 RESID 179 (E): H 10.901 10.901 8.990 1.911 RESID 180 (T): N 109.814 109.814 112.304 -2.490 RESID 180 (T): HA 4.239 4.239 4.345 -0.106 RESID 180 (T): C 175.768 175.768 173.968 1.800 RESID 180 (T): CA 63.440 63.440 62.770 0.670 RESID 180 (T): CB 70.734 70.734 69.458 1.276 RESID 180 (T): H 8.271 8.271 7.948 0.323 RESID 181 (T): N 119.865 119.865 119.103 0.762 RESID 181 (T): HA 4.389 4.389 4.468 -0.079 RESID 181 (T): C 173.086 173.086 173.180 -0.094 RESID 181 (T): CA 61.269 61.269 61.334 -0.065 RESID 181 (T): CB 70.122 70.122 70.168 -0.046 RESID 181 (T): H 7.822 7.822 7.231 0.591 RESID 182 (K): N 128.057 128.057 127.080 0.977 RESID 182 (K): HA 4.115 4.115 4.254 -0.139 RESID 182 (K): C 178.198 178.198 177.833 0.365 RESID 182 (K): CA 57.662 57.662 56.689 0.973 RESID 182 (K): CB 31.598 31.598 31.649 -0.051 RESID 182 (K): H 8.541 8.541 8.742 -0.201 RESID 183 (G): N 114.078 114.078 111.247 2.831 RESID 183 (G): C 173.097 173.097 173.246 -0.149 RESID 183 (G): CA 45.460 45.460 45.086 0.374 RESID 183 (G): H 8.795 8.795 8.973 -0.178 RESID 184 (A): N 121.093 121.093 121.409 -0.316 RESID 184 (A): HA 4.915 4.915 5.102 -0.187 RESID 184 (A): C 176.073 176.073 174.762 1.311 RESID 184 (A): CA 49.746 49.746 51.118 -1.372 RESID 184 (A): CB 20.172 20.172 21.468 -1.296 RESID 184 (A): H 7.564 7.564 7.447 0.117 RESID 185 (Y): N 117.702 117.702 114.804 2.898 RESID 185 (Y): HA 5.180 5.180 4.843 0.337 RESID 185 (Y): C 174.304 174.304 172.982 1.322 RESID 185 (Y): CA 57.031 57.031 56.517 0.514 RESID 185 (Y): CB 42.523 42.523 40.112 2.410 RESID 185 (Y): H 8.936 8.936 7.781 1.155 RESID 186 (S): N 116.540 116.540 115.069 1.471 RESID 186 (S): HA 5.628 5.628 5.221 0.407 RESID 186 (S): C 172.810 172.810 173.079 -0.269 RESID 186 (S): CA 56.897 56.897 57.018 -0.121 RESID 186 (S): CB 65.317 65.317 65.599 -0.282 RESID 186 (S): H 9.777 9.777 9.139 0.638 RESID 187 (L): N 129.614 129.614 129.053 0.561 RESID 187 (L): HA 5.265 5.265 4.963 0.302 RESID 187 (L): C 174.969 174.969 175.628 -0.659 RESID 187 (L): CA 53.688 53.688 54.065 -0.377 RESID 187 (L): CB 43.853 43.853 43.560 0.292 RESID 187 (L): H 9.657 9.657 8.886 0.771 RESID 188 (S): N 126.012 126.012 124.589 1.423 RESID 188 (S): HA 5.325 5.325 5.553 -0.228 RESID 188 (S): C 172.258 172.258 173.699 -1.441 RESID 188 (S): CA 58.618 58.618 58.775 -0.157 RESID 188 (S): CB 65.130 65.130 63.678 1.452 RESID 188 (S): H 9.166 9.166 8.621 0.545 RESID 189 (I): N 123.475 123.475 122.457 1.018 RESID 189 (I): HA 4.813 4.813 4.400 0.413 RESID 189 (I): C 174.311 174.311 174.209 0.102 RESID 189 (I): CA 59.760 59.760 59.087 0.673 RESID 189 (I): CB 44.034 44.034 42.103 1.931 RESID 189 (I): H 9.047 9.047 8.564 0.483 RESID 190 (R): N 127.235 127.235 124.097 3.138 RESID 190 (R): HA 4.376 4.376 4.376 0.000 RESID 190 (R): C 172.691 172.691 174.258 -1.567 RESID 190 (R): CA 56.507 56.507 56.007 0.500 RESID 190 (R): CB 31.700 31.700 29.898 1.802 RESID 190 (R): H 9.005 9.005 7.665 1.340 RESID 191 (D): N 130.124 130.124 125.009 5.115 RESID 191 (D): HA 5.354 5.354 4.435 0.919 RESID 191 (D): C 174.454 174.454 174.697 -0.243 RESID 191 (D): CA 51.797 51.797 52.458 -0.660 RESID 191 (D): CB 45.171 45.171 42.856 2.315 RESID 191 (D): H 9.150 9.150 7.735 1.415 RESID 192 (W): N 120.960 120.960 121.170 -0.210 RESID 192 (W): HA 4.891 4.891 5.053 -0.162 RESID 192 (W): C 174.992 174.992 175.500 -0.508 RESID 192 (W): CA 57.815 57.815 55.199 2.616 RESID 192 (W): CB 33.061 33.061 31.191 1.870 RESID 192 (W): H 8.367 8.367 7.509 0.858 RESID 193 (D): N 122.767 122.767 119.994 2.773 RESID 193 (D): HA 3.870 3.870 4.601 -0.731 RESID 193 (D): C 173.852 173.852 176.218 -2.366 RESID 193 (D): CA 53.519 53.519 55.041 -1.522 RESID 193 (D): CB 43.310 43.310 41.175 2.135 RESID 193 (D): H 6.718 6.718 8.749 -2.031 RESID 194 (D): N 115.219 115.219 117.757 -2.538 RESID 194 (D): HA 3.850 3.850 3.626 0.224 RESID 194 (D): C 176.269 176.269 175.320 0.949 RESID 194 (D): CA 55.552 55.552 55.444 0.108 RESID 194 (D): CB 40.575 40.575 40.057 0.518 RESID 194 (D): H 7.862 7.862 8.631 -0.769 RESID 195 (M): N 118.867 118.867 116.379 2.488 RESID 195 (M): HA 4.367 4.367 4.334 0.033 RESID 195 (M): C 177.608 177.608 176.155 1.453 RESID 195 (M): CA 56.737 56.737 57.387 -0.650 RESID 195 (M): CB 33.619 33.619 33.407 0.211 RESID 195 (M): H 8.164 8.164 8.067 0.097 RESID 196 (K): N 118.981 118.981 119.569 -0.588 RESID 196 (K): HA 4.076 4.076 4.339 -0.263 RESID 196 (K): C 177.446 177.446 177.579 -0.133 RESID 196 (K): CA 56.146 56.146 56.576 -0.430 RESID 196 (K): CB 33.482 33.482 32.388 1.094 RESID 196 (K): H 9.193 9.193 7.756 1.437 RESID 197 (G): N 108.873 108.873 108.401 0.472 RESID 197 (G): C 175.457 175.457 172.518 2.939 RESID 197 (G): CA 45.187 45.187 45.256 -0.069 RESID 197 (G): H 7.456 7.456 7.800 -0.344 RESID 198 (D): N 127.134 127.134 117.515 9.619 RESID 198 (D): HA 5.128 5.128 5.095 0.033 RESID 198 (D): C 175.202 175.202 174.394 0.808 RESID 198 (D): CA 55.502 55.502 53.966 1.536 RESID 198 (D): CB 41.519 41.519 44.022 -2.503 RESID 198 (D): H 8.860 8.860 7.825 1.035 RESID 199 (H): N 119.757 119.757 121.355 -1.598 RESID 199 (H): HA 4.730 4.730 4.844 -0.114 RESID 199 (H): C 171.030 171.030 172.611 -1.581 RESID 199 (H): CA 55.924 55.924 56.452 -0.528 RESID 199 (H): CB 29.531 29.531 32.746 -3.215 RESID 199 (H): H 8.507 8.507 8.462 0.045 RESID 200 (V): N 119.858 119.858 119.822 0.036 RESID 200 (V): HA 4.785 4.785 4.866 -0.081 RESID 200 (V): C 175.163 175.163 173.409 1.754 RESID 200 (V): CA 60.291 60.291 59.558 0.733 RESID 200 (V): CB 34.530 34.530 34.118 0.412 RESID 200 (V): H 8.705 8.705 7.764 0.941 RESID 201 (K): N 125.858 125.858 126.594 -0.736 RESID 201 (K): HA 4.414 4.414 4.762 -0.348 RESID 201 (K): C 173.985 173.985 174.942 -0.957 RESID 201 (K): CA 55.461 55.461 53.215 2.246 RESID 201 (K): CB 38.261 38.261 36.231 2.030 RESID 201 (K): H 8.653 8.653 8.751 -0.098 RESID 202 (H): N 118.633 118.633 119.739 -1.106 RESID 202 (H): HA 5.677 5.677 5.224 0.453 RESID 202 (H): C 174.457 174.457 175.134 -0.677 RESID 202 (H): CA 54.413 54.413 54.847 -0.434 RESID 202 (H): CB 34.245 34.245 31.431 2.814 RESID 202 (H): H 8.506 8.506 8.582 -0.076 RESID 203 (Y): N 122.086 122.086 126.517 -4.431 RESID 203 (Y): HA 4.954 4.954 4.523 0.431 RESID 203 (Y): C 175.117 175.117 175.234 -0.117 RESID 203 (Y): CA 56.986 56.986 55.870 1.117 RESID 203 (Y): CB 41.477 41.477 38.676 2.801 RESID 203 (Y): H 9.882 9.882 9.278 0.604 RESID 204 (K): N 125.076 125.076 126.320 -1.244 RESID 204 (K): HA 4.538 4.538 4.288 0.250 RESID 204 (K): C 175.565 175.565 175.553 0.012 RESID 204 (K): CA 56.260 56.260 56.098 0.162 RESID 204 (K): CB 32.482 32.482 31.847 0.635 RESID 204 (K): H 9.643 9.643 8.647 0.996 RESID 205 (I): N 127.477 127.477 128.128 -0.651 RESID 205 (I): HA 4.400 4.400 4.106 0.294 RESID 205 (I): C 175.288 175.288 174.823 0.465 RESID 205 (I): CA 60.355 60.355 60.246 0.109 RESID 205 (I): CB 39.420 39.420 40.184 -0.764 RESID 205 (I): H 9.119 9.119 7.975 1.144 RESID 206 (R): N 126.517 126.517 126.603 -0.086 RESID 206 (R): HA 4.619 4.619 4.777 -0.158 RESID 206 (R): C 173.595 173.595 174.105 -0.510 RESID 206 (R): CA 54.119 54.119 53.151 0.968 RESID 206 (R): CB 33.001 33.001 31.358 1.643 RESID 206 (R): H 8.165 8.165 8.168 -0.003 RESID 207 (K): N 119.528 119.528 119.838 -0.310 RESID 207 (K): HA 4.922 4.922 4.776 0.146 RESID 207 (K): C 177.308 177.308 176.311 0.997 RESID 207 (K): CA 54.149 54.149 54.652 -0.503 RESID 207 (K): CB 35.274 35.274 34.288 0.986 RESID 207 (K): H 8.464 8.464 8.277 0.187 RESID 208 (L): N 129.722 129.722 125.261 4.461 RESID 208 (L): HA 4.435 4.435 4.519 -0.084 RESID 208 (L): C 178.250 178.250 177.893 0.357 RESID 208 (L): CA 54.456 54.456 54.344 0.112 RESID 208 (L): CB 43.001 43.001 43.540 -0.539 RESID 208 (L): H 8.645 8.645 8.836 -0.191 RESID 209 (D): N 124.604 124.604 122.576 2.028 RESID 209 (D): HA 4.272 4.272 4.489 -0.217 RESID 209 (D): C 176.929 176.929 176.338 0.591 RESID 209 (D): CA 56.874 56.874 56.249 0.625 RESID 209 (D): CB 40.172 40.172 40.702 -0.530 RESID 209 (D): H 8.824 8.824 8.845 -0.021 RESID 210 (N): N 116.327 116.327 114.219 2.108 RESID 210 (N): HA 4.643 4.643 4.673 -0.030 RESID 210 (N): C 174.877 174.877 175.493 -0.616 RESID 210 (N): CA 52.879 52.879 52.749 0.130 RESID 210 (N): CB 37.939 37.939 38.358 -0.419 RESID 210 (N): H 8.341 8.341 8.103 0.238 RESID 211 (G): N 107.738 107.738 107.395 0.343 RESID 211 (G): C 172.971 172.971 174.099 -1.128 RESID 211 (G): CA 45.442 45.442 45.126 0.316 RESID 211 (G): H 7.485 7.485 8.191 -0.706 RESID 212 (G): N 109.568 109.568 108.608 0.960 RESID 212 (G): C 173.174 173.174 172.742 0.432 RESID 212 (G): CA 44.363 44.363 43.231 1.132 RESID 212 (G): H 8.177 8.177 7.654 0.523 RESID 213 (Y): N 117.910 117.910 115.371 2.539 RESID 213 (Y): HA 5.575 5.575 5.344 0.231 RESID 213 (Y): C 177.165 177.165 174.805 2.360 RESID 213 (Y): CA 57.685 57.685 56.900 0.785 RESID 213 (Y): CB 41.612 41.612 43.321 -1.708 RESID 213 (Y): H 9.351 9.351 8.661 0.690 RESID 214 (Y): N 116.298 116.298 115.166 1.132 RESID 214 (Y): HA 5.245 5.245 5.195 0.050 RESID 214 (Y): C 172.594 172.594 173.723 -1.129 RESID 214 (Y): CA 57.892 57.892 56.877 1.016 RESID 214 (Y): CB 41.156 41.156 39.820 1.336 RESID 214 (Y): H 9.170 9.170 8.358 0.812 RESID 215 (I): N 120.631 120.631 120.311 0.320 RESID 215 (I): HA 4.463 4.463 4.108 0.355 RESID 215 (I): C 176.853 176.853 175.985 0.868 RESID 215 (I): CA 63.389 63.389 62.616 0.773 RESID 215 (I): CB 40.382 40.382 38.767 1.615 RESID 215 (I): H 9.794 9.794 8.905 0.889 RESID 216 (T): N 114.647 114.647 112.749 1.898 RESID 216 (T): HA 5.135 5.135 4.700 0.435 RESID 216 (T): CA 58.086 58.086 59.794 -1.708 RESID 216 (T): CB 69.977 69.977 71.276 -1.299 RESID 216 (T): H 8.851 8.851 7.679 1.172 RESID 217 (T): HA 3.337 3.337 4.462 -1.125 RESID 217 (T): C 175.574 175.574 175.261 0.313 RESID 217 (T): CA 64.861 64.861 63.671 1.190 RESID 217 (T): CB 68.837 68.837 68.731 0.106 RESID 218 (R): N 118.089 118.089 120.150 -2.061 RESID 218 (R): HA 4.099 4.099 4.303 -0.204 RESID 218 (R): C 175.508 175.508 175.668 -0.160 RESID 218 (R): CA 57.080 57.080 56.216 0.864 RESID 218 (R): CB 30.414 30.414 30.882 -0.468 RESID 218 (R): H 7.845 7.845 7.573 0.272 RESID 219 (A): N 124.301 124.301 122.408 1.893 RESID 219 (A): HA 4.329 4.329 4.256 0.073 RESID 219 (A): C 172.715 172.715 174.684 -1.969 RESID 219 (A): CA 51.826 51.826 51.909 -0.083 RESID 219 (A): CB 19.726 19.726 20.443 -0.717 RESID 219 (A): H 7.795 7.795 7.221 0.574 RESID 220 (Q): N 119.702 119.702 119.294 0.408 RESID 220 (Q): HA 5.053 5.053 4.824 0.229 RESID 220 (Q): C 175.431 175.431 173.432 1.999 RESID 220 (Q): CA 53.347 53.347 53.802 -0.455 RESID 220 (Q): CB 31.406 31.406 31.246 0.160 RESID 220 (Q): H 7.785 7.785 7.408 0.377 RESID 221 (F): N 118.122 118.122 121.639 -3.517 RESID 221 (F): HA 4.890 4.890 4.890 0.000 RESID 221 (F): C 175.854 175.854 175.112 0.742 RESID 221 (F): CA 57.106 57.106 56.301 0.805 RESID 221 (F): CB 44.030 44.030 43.260 0.770 RESID 221 (F): H 9.237 9.237 8.784 0.453 RESID 222 (E): N 122.100 122.100 118.369 3.731 RESID 222 (E): HA 4.221 4.221 4.390 -0.169 RESID 222 (E): C 176.880 176.880 176.287 0.593 RESID 222 (E): CA 59.536 59.536 57.059 2.477 RESID 222 (E): CB 30.727 30.727 30.441 0.286 RESID 222 (E): H 9.104 9.104 8.746 0.358 RESID 223 (T): N 101.818 101.818 111.210 -9.392 RESID 223 (T): HA 4.924 4.924 4.668 0.256 RESID 223 (T): C 174.750 174.750 174.615 0.135 RESID 223 (T): CA 58.343 58.343 59.788 -1.446 RESID 223 (T): CB 73.230 73.230 71.326 1.904 RESID 223 (T): H 7.345 7.345 7.563 -0.218 RESID 224 (L): N 121.049 121.049 123.028 -1.979 RESID 224 (L): HA 3.641 3.641 3.916 -0.275 RESID 224 (L): C 178.340 178.340 177.805 0.535 RESID 224 (L): CA 57.040 57.040 57.147 -0.107 RESID 224 (L): CB 41.998 41.998 41.316 0.683 RESID 224 (L): H 8.740 8.740 8.605 0.135 RESID 225 (Q): N 118.131 118.131 119.740 -1.609 RESID 225 (Q): HA 3.967 3.967 3.262 0.705 RESID 225 (Q): C 178.196 178.196 178.038 0.158 RESID 225 (Q): CA 59.804 59.804 58.730 1.074 RESID 225 (Q): CB 27.997 27.997 28.322 -0.325 RESID 225 (Q): H 8.762 8.762 8.402 0.360 RESID 226 (Q): N 119.113 119.113 117.812 1.301 RESID 226 (Q): HA 3.963 3.963 3.924 0.039 RESID 226 (Q): C 177.938 177.938 178.200 -0.262 RESID 226 (Q): CA 58.794 58.794 57.983 0.811 RESID 226 (Q): CB 29.488 29.488 28.411 1.077 RESID 226 (Q): H 7.876 7.876 7.897 -0.021 RESID 227 (L): N 123.782 123.782 121.558 2.224 RESID 227 (L): HA 2.130 2.130 2.522 -0.392 RESID 227 (L): C 177.375 177.375 178.233 -0.858 RESID 227 (L): CA 59.200 59.200 57.648 1.552 RESID 227 (L): CB 41.624 41.624 41.753 -0.129 RESID 227 (L): H 7.029 7.029 7.269 -0.240 RESID 228 (V): N 119.694 119.694 118.613 1.081 RESID 228 (V): HA 2.766 2.766 3.350 -0.584 RESID 228 (V): C 178.577 178.577 178.291 0.286 RESID 228 (V): CA 66.455 66.455 66.569 -0.114 RESID 228 (V): CB 31.304 31.304 31.141 0.163 RESID 228 (V): H 7.972 7.972 7.979 -0.007 RESID 229 (Q): N 119.975 119.975 115.124 4.851 RESID 229 (Q): HA 3.736 3.736 3.977 -0.241 RESID 229 (Q): C 178.367 178.367 177.317 1.050 RESID 229 (Q): CA 59.162 59.162 57.466 1.696 RESID 229 (Q): CB 28.056 28.056 28.103 -0.047 RESID 229 (Q): H 8.106 8.106 7.528 0.578 RESID 230 (H): N 118.594 118.594 119.639 -1.045 RESID 230 (H): HA 4.007 4.007 4.300 -0.293 RESID 230 (H): C 177.663 177.663 177.318 0.345 RESID 230 (H): CA 60.239 60.239 58.841 1.398 RESID 230 (H): CB 30.642 30.642 29.994 0.648 RESID 230 (H): H 7.629 7.629 7.236 0.393 RESID 231 (Y): N 114.527 114.527 119.020 -4.493 RESID 231 (Y): HA 4.877 4.877 4.895 -0.018 RESID 231 (Y): C 175.464 175.464 178.055 -2.591 RESID 231 (Y): CA 60.105 60.105 59.793 0.312 RESID 231 (Y): CB 37.523 37.523 37.550 -0.027 RESID 231 (Y): H 7.451 7.451 8.097 -0.646 RESID 232 (S): N 114.292 114.292 115.560 -1.268 RESID 232 (S): HA 4.834 4.834 4.376 0.458 RESID 232 (S): C 175.106 175.106 175.918 -0.812 RESID 232 (S): CA 59.868 59.868 60.041 -0.173 RESID 232 (S): CB 63.342 63.342 62.689 0.653 RESID 232 (S): H 7.613 7.613 7.689 -0.076 RESID 233 (E): N 121.606 121.606 119.041 2.565 RESID 233 (E): HA 4.162 4.162 4.181 -0.019 RESID 233 (E): C 176.709 176.709 177.142 -0.433 RESID 233 (E): CA 57.553 57.553 57.941 -0.388 RESID 233 (E): CB 30.558 30.558 30.539 0.019 RESID 233 (E): H 7.257 7.257 7.563 -0.306 RESID 234 (R): N 115.876 115.876 114.825 1.051 RESID 234 (R): HA 4.222 4.222 4.504 -0.282 RESID 234 (R): C 172.677 172.677 173.698 -1.021 RESID 234 (R): CA 54.614 54.614 54.632 -0.018 RESID 234 (R): CB 31.710 31.710 31.775 -0.065 RESID 234 (R): H 7.551 7.551 7.368 0.183 RESID 235 (A): N 121.840 121.840 121.713 0.127 RESID 235 (A): HA 3.863 3.863 4.746 -0.883 RESID 235 (A): C 177.987 177.987 176.986 1.001 RESID 235 (A): CA 54.768 54.768 51.768 3.000 RESID 235 (A): CB 18.026 18.026 19.315 -1.289 RESID 235 (A): H 8.388 8.388 8.477 -0.089 RESID 236 (A): N 115.506 115.506 125.596 -10.090 RESID 236 (A): HA 3.977 3.977 4.441 -0.464 RESID 236 (A): C 176.713 176.713 177.531 -0.818 RESID 236 (A): CA 52.520 52.520 52.075 0.445 RESID 236 (A): CB 18.739 18.739 18.834 -0.095 RESID 236 (A): H 8.231 8.231 8.997 -0.766 RESID 237 (G): N 105.045 105.045 105.673 -0.628 RESID 237 (G): C 175.737 175.737 173.597 2.140 RESID 237 (G): CA 45.199 45.199 44.907 0.292 RESID 237 (G): H 8.229 8.229 7.976 0.253 RESID 238 (L): N 119.594 119.594 118.298 1.296 RESID 238 (L): HA 4.104 4.104 5.091 -0.987 RESID 238 (L): C 176.522 176.522 176.698 -0.176 RESID 238 (L): CA 54.433 54.433 53.235 1.198 RESID 238 (L): CB 42.327 42.327 44.661 -2.334 RESID 238 (L): H 8.053 8.053 7.664 0.389 RESID 239 (C): N 117.044 117.044 119.781 -2.737 RESID 239 (C): HA 4.239 4.239 4.317 -0.078 RESID 239 (C): C 173.217 173.217 174.683 -1.466 RESID 239 (C): CA 58.368 58.368 60.350 -1.982 RESID 239 (C): CB 28.708 28.708 28.472 0.236 RESID 239 (C): H 7.375 7.375 8.678 -1.303 RESID 240 (C): N 114.944 114.944 117.671 -2.727 RESID 240 (C): HA 4.441 4.441 4.751 -0.310 RESID 240 (C): C 170.418 170.418 173.670 -3.252 RESID 240 (C): CA 56.236 56.236 56.916 -0.680 RESID 240 (C): CB 29.369 29.369 31.765 -2.397 RESID 240 (C): H 7.346 7.346 7.844 -0.498 RESID 241 (R): N 117.257 117.257 120.001 -2.744 RESID 241 (R): HA 4.058 4.058 4.367 -0.309 RESID 241 (R): C 174.896 174.896 175.149 -0.253 RESID 241 (R): CA 56.031 56.031 54.342 1.689 RESID 241 (R): CB 31.439 31.439 31.312 0.127 RESID 241 (R): H 7.880 7.880 8.526 -0.646 RESID 242 (L): N 120.246 120.246 123.609 -3.363 RESID 242 (L): HA 3.902 3.902 4.340 -0.438 RESID 242 (L): C 176.637 176.637 177.039 -0.402 RESID 242 (L): CA 54.528 54.528 54.670 -0.142 RESID 242 (L): CB 38.338 38.338 38.885 -0.547 RESID 242 (L): H 7.667 7.667 8.627 -0.960 RESID 243 (V): N 123.817 123.817 125.718 -1.901 RESID 243 (V): HA 3.936 3.936 3.956 -0.020 RESID 243 (V): CA 64.709 64.709 66.026 -1.317 RESID 243 (V): CB 34.113 34.113 32.375 1.738 RESID 243 (V): H 8.345 8.345 8.335 0.010 RESID 244 (V): HA 4.922 4.922 4.647 0.275 RESID 244 (V): CA 58.000 58.000 59.024 -1.024 RESID 244 (V): CB 34.925 34.925 32.461 2.464 RESID 245 (P): HA 3.859 3.859 4.770 -0.911 RESID 245 (P): C 176.361 176.361 176.001 0.360 RESID 245 (P): CA 61.513 61.513 61.638 -0.124 RESID 245 (P): CB 32.193 32.193 33.052 -0.859 RESID 246 (C): N 123.122 123.122 120.534 2.588 RESID 246 (C): HA 3.788 3.788 4.528 -0.740 RESID 246 (C): C 172.963 172.963 174.549 -1.586 RESID 246 (C): CA 60.225 60.225 59.320 0.905 RESID 246 (C): CB 27.792 27.792 27.785 0.007 RESID 246 (C): H 8.277 8.277 8.414 -0.137 RESID 247 (H): N 125.838 125.838 124.559 1.279 RESID 247 (H): HA 4.623 4.623 5.011 -0.388 RESID 247 (H): C 174.280 174.280 173.389 0.891 RESID 247 (H): CA 56.225 56.225 54.895 1.330 RESID 247 (H): CB 29.394 29.394 32.650 -3.256 RESID 247 (H): H 8.367 8.367 8.044 0.323 N HA C CA CB H RESID 151 (F): 6.404 0.110 -0.379 -0.588 0.871 1.061 RESID 152 (G): -3.610 ----- 1.133 2.676 ----- -1.882 RESID 153 (K): 5.454 -0.309 -1.176 0.800 -0.488 0.426 RESID 154 (L): 8.687 -0.491 0.437 0.724 0.127 -0.301 RESID 155 (G): 7.721 ----- -1.934 -1.432 ----- 0.615 RESID 156 (R): 1.589 -0.866 -0.295 1.509 0.763 0.284 RESID 157 (K): -1.077 -0.253 1.436 0.516 -0.047 0.386 RESID 158 (D): 1.125 0.114 0.585 -0.569 -0.078 -0.664 RESID 159 (A): 0.563 -0.303 0.049 0.390 -0.268 0.176 RESID 160 (E): -1.883 -0.162 -1.753 1.633 -1.212 0.456 RESID 161 (R): -0.734 -0.168 0.687 0.398 -0.171 -0.568 RESID 162 (Q): -3.823 0.083 1.644 0.832 0.750 -0.038 RESID 163 (L): 0.609 -0.571 1.704 1.116 1.162 0.388 RESID 164 (L): 2.636 -0.154 -2.030 0.549 -2.317 0.735 RESID 165 (S): 0.466 0.138 -1.990 -1.146 1.059 -0.470 RESID 166 (F): 6.074 -0.313 0.054 2.681 -0.213 1.988 RESID 167 (G): 6.692 ----- -0.551 -0.175 ----- -0.076 RESID 168 (N): 0.616 0.197 ----- -0.984 1.016 -1.476 RESID 169 (P): ----- -0.106 1.122 -1.032 0.263 ----- RESID 170 (R): 4.314 -0.079 0.109 1.769 0.849 0.134 RESID 171 (G): 4.102 ----- 1.375 0.782 ----- 0.854 RESID 172 (T): 0.009 0.532 1.165 0.983 -1.160 0.148 RESID 173 (F): -1.284 0.515 -1.987 -0.612 1.241 -0.388 RESID 174 (L): -1.160 -0.107 0.485 0.128 -0.103 -0.161 RESID 175 (I): -0.591 1.175 -2.678 0.673 2.914 0.610 RESID 176 (R): -3.060 0.293 0.891 -0.991 1.634 0.477 RESID 177 (E): 0.497 -0.212 0.406 1.945 -0.398 0.201 RESID 178 (S): -0.659 0.147 1.691 -0.073 -0.071 -0.257 RESID 179 (E): 4.094 -0.041 0.935 -0.288 1.437 1.911 RESID 180 (T): -2.490 -0.106 1.800 0.670 1.276 0.323 RESID 181 (T): 0.762 -0.079 -0.094 -0.065 -0.046 0.591 RESID 182 (K): 0.977 -0.139 0.365 0.973 -0.051 -0.201 RESID 183 (G): 2.831 ----- -0.149 0.374 ----- -0.178 RESID 184 (A): -0.316 -0.187 1.311 -1.372 -1.296 0.117 RESID 185 (Y): 2.898 0.337 1.322 0.514 2.410 1.155 RESID 186 (S): 1.471 0.407 -0.269 -0.121 -0.282 0.638 RESID 187 (L): 0.561 0.302 -0.659 -0.377 0.292 0.771 RESID 188 (S): 1.423 -0.228 -1.441 -0.157 1.452 0.545 RESID 189 (I): 1.018 0.413 0.102 0.673 1.931 0.483 RESID 190 (R): 3.138 0.000 -1.567 0.500 1.802 1.340 RESID 191 (D): 5.115 0.919 -0.243 -0.660 2.315 1.415 RESID 192 (W): -0.210 -0.162 -0.508 2.616 1.870 0.858 RESID 193 (D): 2.773 -0.731 -2.366 -1.522 2.135 -2.031 RESID 194 (D): -2.538 0.224 0.949 0.108 0.518 -0.769 RESID 195 (M): 2.488 0.033 1.453 -0.650 0.211 0.097 RESID 196 (K): -0.588 -0.263 -0.133 -0.430 1.094 1.437 RESID 197 (G): 0.472 ----- 2.939 -0.069 ----- -0.344 RESID 198 (D): 9.619 0.033 0.808 1.536 -2.503 1.035 RESID 199 (H): -1.598 -0.114 -1.581 -0.528 -3.215 0.045 RESID 200 (V): 0.036 -0.081 1.754 0.733 0.412 0.941 RESID 201 (K): -0.736 -0.348 -0.957 2.246 2.030 -0.098 RESID 202 (H): -1.106 0.453 -0.677 -0.434 2.814 -0.076 RESID 203 (Y): -4.431 0.431 -0.117 1.117 2.801 0.604 RESID 204 (K): -1.244 0.250 0.012 0.162 0.635 0.996 RESID 205 (I): -0.651 0.294 0.465 0.109 -0.764 1.144 RESID 206 (R): -0.086 -0.158 -0.510 0.968 1.643 -0.003 RESID 207 (K): -0.310 0.146 0.997 -0.503 0.986 0.187 RESID 208 (L): 4.461 -0.084 0.357 0.112 -0.539 -0.191 RESID 209 (D): 2.028 -0.217 0.591 0.625 -0.530 -0.021 RESID 210 (N): 2.108 -0.030 -0.616 0.130 -0.419 0.238 RESID 211 (G): 0.343 ----- -1.128 0.316 ----- -0.706 RESID 212 (G): 0.960 ----- 0.432 1.132 ----- 0.523 RESID 213 (Y): 2.539 0.231 2.360 0.785 -1.708 0.690 RESID 214 (Y): 1.132 0.050 -1.129 1.016 1.336 0.812 RESID 215 (I): 0.320 0.355 0.868 0.773 1.615 0.889 RESID 216 (T): 1.898 0.435 ----- -1.708 -1.299 1.172 RESID 217 (T): ----- -1.125 0.313 1.190 0.106 ----- RESID 218 (R): -2.061 -0.204 -0.160 0.864 -0.468 0.272 RESID 219 (A): 1.893 0.073 -1.969 -0.083 -0.717 0.574 RESID 220 (Q): 0.408 0.229 1.999 -0.455 0.160 0.377 RESID 221 (F): -3.517 0.000 0.742 0.805 0.770 0.453 RESID 222 (E): 3.731 -0.169 0.593 2.477 0.286 0.358 RESID 223 (T): -9.392 0.256 0.135 -1.446 1.904 -0.218 RESID 224 (L): -1.979 -0.275 0.535 -0.107 0.683 0.135 RESID 225 (Q): -1.609 0.705 0.158 1.074 -0.325 0.360 RESID 226 (Q): 1.301 0.039 -0.262 0.811 1.077 -0.021 RESID 227 (L): 2.224 -0.392 -0.858 1.552 -0.129 -0.240 RESID 228 (V): 1.081 -0.584 0.286 -0.114 0.163 -0.007 RESID 229 (Q): 4.851 -0.241 1.050 1.696 -0.047 0.578 RESID 230 (H): -1.045 -0.293 0.345 1.398 0.648 0.393 RESID 231 (Y): -4.493 -0.018 -2.591 0.312 -0.027 -0.646 RESID 232 (S): -1.268 0.458 -0.812 -0.173 0.653 -0.076 RESID 233 (E): 2.565 -0.019 -0.433 -0.388 0.019 -0.306 RESID 234 (R): 1.051 -0.282 -1.021 -0.018 -0.065 0.183 RESID 235 (A): 0.127 -0.883 1.001 3.000 -1.289 -0.089 RESID 236 (A): -10.090 -0.464 -0.818 0.445 -0.095 -0.766 RESID 237 (G): -0.628 ----- 2.140 0.292 ----- 0.253 RESID 238 (L): 1.296 -0.987 -0.176 1.198 -2.334 0.389 RESID 239 (C): -2.737 -0.078 -1.466 -1.982 0.236 -1.303 RESID 240 (C): -2.727 -0.310 -3.252 -0.680 -2.397 -0.498 RESID 241 (R): -2.744 -0.309 -0.253 1.689 0.127 -0.646 RESID 242 (L): -3.363 -0.438 -0.402 -0.142 -0.547 -0.960 RESID 243 (V): -1.901 -0.020 ----- -1.317 1.738 0.010 RESID 244 (V): ----- 0.275 ----- -1.024 2.464 ----- RESID 245 (P): ----- -0.911 0.360 -0.124 -0.859 ----- RESID 246 (C): 2.588 -0.740 -1.586 0.905 0.007 -0.137 RESID 247 (H): 1.279 -0.388 0.891 1.330 -3.256 0.323 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 94 Average Difference: -0.616 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 107 Average Difference: 0.031 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 94 Average Difference: -0.012 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 98 Average Difference: -0.362 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 89 Average Difference: -0.284 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 94 Average Difference: -0.182 +/- 0.705 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 150 (Y): N 122.960 122.960 118.123 4.837 RESID 150 (Y): HA 5.227 5.227 4.349 0.878 RESID 150 (Y): C 175.438 175.438 175.261 0.177 RESID 150 (Y): CA 58.736 58.736 57.932 0.804 RESID 150 (Y): CB 38.144 38.144 38.037 0.107 RESID 150 (Y): H 7.694 7.694 8.335 -0.641 RESID 151 (F): N 128.698 128.698 122.873 5.825 RESID 151 (F): HA 4.408 4.408 4.127 0.281 RESID 151 (F): C 175.543 175.543 175.975 -0.432 RESID 151 (F): CA 57.419 57.419 58.135 -0.716 RESID 151 (F): CB 40.339 40.339 39.383 0.957 RESID 151 (F): H 9.252 9.252 8.642 0.610 RESID 152 (G): N 104.455 104.455 106.345 -1.890 RESID 152 (G): C 173.958 173.958 172.756 1.202 RESID 152 (G): CA 47.545 47.545 44.951 2.594 RESID 152 (G): H 5.553 5.553 7.427 -1.874 RESID 153 (K): N 127.586 127.586 121.562 6.024 RESID 153 (K): HA 4.209 4.209 4.470 -0.261 RESID 153 (K): C 174.488 174.488 175.798 -1.310 RESID 153 (K): CA 56.995 56.995 56.287 0.708 RESID 153 (K): CB 31.149 31.149 31.752 -0.603 RESID 153 (K): H 8.704 8.704 8.292 0.412 RESID 154 (L): N 128.976 128.976 121.265 7.711 RESID 154 (L): HA 4.400 4.400 4.861 -0.461 RESID 154 (L): C 175.738 175.738 175.259 0.479 RESID 154 (L): CA 54.836 54.836 54.111 0.725 RESID 154 (L): CB 44.584 44.584 44.489 0.095 RESID 154 (L): H 7.599 7.599 7.958 -0.359 RESID 155 (G): N 114.557 114.557 106.395 8.162 RESID 155 (G): C 173.229 173.229 175.354 -2.125 RESID 155 (G): CA 44.951 44.951 46.461 -1.510 RESID 155 (G): H 9.117 9.117 8.474 0.643 RESID 156 (R): N 121.869 121.869 120.423 1.446 RESID 156 (R): HA 3.441 3.441 4.438 -0.997 RESID 156 (R): C 177.951 177.951 178.813 -0.862 RESID 156 (R): CA 60.646 60.646 57.876 2.770 RESID 156 (R): CB 31.081 31.081 29.962 1.119 RESID 156 (R): H 8.583 8.583 8.453 0.130 RESID 157 (K): N 118.128 118.128 119.799 -1.671 RESID 157 (K): HA 3.952 3.952 4.251 -0.299 RESID 157 (K): C 179.835 179.835 178.564 1.271 RESID 157 (K): CA 59.567 59.567 59.320 0.247 RESID 157 (K): CB 31.338 31.338 32.250 -0.912 RESID 157 (K): H 8.716 8.716 8.155 0.561 RESID 158 (D): N 120.485 120.485 119.390 1.095 RESID 158 (D): HA 4.416 4.416 4.396 0.020 RESID 158 (D): C 178.566 178.566 178.222 0.344 RESID 158 (D): CA 57.221 57.221 57.642 -0.421 RESID 158 (D): CB 40.631 40.631 40.530 0.101 RESID 158 (D): H 8.121 8.121 8.396 -0.275 RESID 159 (A): N 122.311 122.311 120.632 1.679 RESID 159 (A): HA 3.771 3.771 4.173 -0.402 RESID 159 (A): C 179.212 179.212 179.571 -0.359 RESID 159 (A): CA 55.347 55.347 54.911 0.436 RESID 159 (A): CB 18.347 18.347 18.443 -0.096 RESID 159 (A): H 8.555 8.555 8.211 0.344 RESID 160 (E): N 115.994 115.994 118.375 -2.381 RESID 160 (E): HA 3.768 3.768 3.908 -0.140 RESID 160 (E): C 177.305 177.305 179.053 -1.748 RESID 160 (E): CA 60.672 60.672 59.241 1.431 RESID 160 (E): CB 28.416 28.416 29.680 -1.264 RESID 160 (E): H 8.300 8.300 7.942 0.358 RESID 161 (R): N 117.450 117.450 118.943 -1.493 RESID 161 (R): HA 3.876 3.876 3.919 -0.043 RESID 161 (R): C 179.290 179.290 178.621 0.669 RESID 161 (R): CA 59.310 59.310 59.109 0.201 RESID 161 (R): CB 29.982 29.982 29.998 -0.016 RESID 161 (R): H 7.784 7.784 8.560 -0.776 RESID 162 (Q): N 117.113 117.113 118.090 -0.977 RESID 162 (Q): HA 3.867 3.867 4.076 -0.209 RESID 162 (Q): C 179.546 179.546 177.913 1.633 RESID 162 (Q): CA 59.001 59.001 57.768 1.233 RESID 162 (Q): CB 28.535 28.535 28.128 0.407 RESID 162 (Q): H 7.816 7.816 7.718 0.098 RESID 163 (L): N 119.516 119.516 120.505 -0.989 RESID 163 (L): HA 3.820 3.820 4.265 -0.445 RESID 163 (L): C 179.443 179.443 177.349 2.094 RESID 163 (L): CA 57.973 57.973 56.242 1.731 RESID 163 (L): CB 43.303 43.303 42.563 0.740 RESID 163 (L): H 8.251 8.251 7.582 0.669 RESID 164 (L): N 117.732 117.732 116.261 1.471 RESID 164 (L): HA 4.204 4.204 4.435 -0.231 RESID 164 (L): C 175.694 175.694 177.692 -1.998 RESID 164 (L): CA 55.596 55.596 54.589 1.007 RESID 164 (L): CB 39.922 39.922 41.589 -1.667 RESID 164 (L): H 8.065 8.065 7.866 0.199 RESID 165 (S): N 116.327 116.327 116.364 -0.037 RESID 165 (S): HA 4.306 4.306 4.180 0.126 RESID 165 (S): C 173.599 173.599 175.253 -1.654 RESID 165 (S): CA 59.789 59.789 60.975 -1.186 RESID 165 (S): CB 64.024 64.024 63.348 0.676 RESID 165 (S): H 7.044 7.044 7.461 -0.417 RESID 166 (F): N 123.590 123.590 116.983 6.607 RESID 166 (F): HA 4.322 4.322 4.862 -0.540 RESID 166 (F): C 176.883 176.883 175.594 1.289 RESID 166 (F): CA 59.921 59.921 56.066 3.854 RESID 166 (F): CB 39.126 39.126 39.218 -0.092 RESID 166 (F): H 8.551 8.551 6.854 1.697 RESID 167 (G): N 113.780 113.780 109.419 4.361 RESID 167 (G): C 174.067 174.067 175.211 -1.144 RESID 167 (G): CA 44.712 44.712 45.137 -0.425 RESID 167 (G): H 8.274 8.274 8.035 0.239 RESID 168 (N): N 119.981 119.981 119.608 0.373 RESID 168 (N): HA 5.072 5.072 4.832 0.240 RESID 168 (N): CA 50.267 50.267 52.063 -1.796 RESID 168 (N): CB 38.625 38.625 38.976 -0.351 RESID 168 (N): H 6.968 6.968 8.024 -1.056 RESID 169 (P): HA 4.495 4.495 4.417 0.078 RESID 169 (P): C 177.812 177.812 176.374 1.438 RESID 169 (P): CA 61.606 61.606 62.863 -1.257 RESID 169 (P): CB 33.212 33.212 32.678 0.534 RESID 170 (R): N 123.256 123.256 120.298 2.958 RESID 170 (R): HA 3.827 3.827 3.852 -0.025 RESID 170 (R): C 176.996 176.996 176.817 0.179 RESID 170 (R): CA 58.878 58.878 56.336 2.542 RESID 170 (R): CB 29.917 29.917 29.628 0.289 RESID 170 (R): H 8.706 8.706 8.239 0.467 RESID 171 (G): N 114.429 114.429 108.933 5.496 RESID 171 (G): C 176.003 176.003 174.583 1.420 RESID 171 (G): CA 45.797 45.797 45.092 0.705 RESID 171 (G): H 9.521 9.521 8.704 0.817 RESID 172 (T): N 120.873 120.873 121.229 -0.356 RESID 172 (T): HA 5.278 5.278 4.587 0.691 RESID 172 (T): C 174.172 174.172 173.262 0.910 RESID 172 (T): CA 64.712 64.712 64.575 0.137 RESID 172 (T): CB 67.854 67.854 69.097 -1.243 RESID 172 (T): H 7.842 7.842 7.433 0.409 RESID 173 (F): N 122.731 122.731 123.322 -0.591 RESID 173 (F): HA 6.031 6.031 5.881 0.150 RESID 173 (F): C 172.323 172.323 173.015 -0.692 RESID 173 (F): CA 55.355 55.355 55.331 0.024 RESID 173 (F): CB 44.674 44.674 42.985 1.689 RESID 173 (F): H 8.322 8.322 7.839 0.483 RESID 174 (L): N 114.345 114.345 115.292 -0.947 RESID 174 (L): HA 4.789 4.789 4.796 -0.007 RESID 174 (L): C 174.904 174.904 174.938 -0.034 RESID 174 (L): CA 54.643 54.643 54.673 -0.030 RESID 174 (L): CB 45.523 45.523 45.774 -0.251 RESID 174 (L): H 8.963 8.963 8.969 -0.006 RESID 175 (I): N 119.920 119.920 120.887 -0.967 RESID 175 (I): HA 5.622 5.622 4.605 1.017 RESID 175 (I): C 172.685 172.685 175.575 -2.890 RESID 175 (I): CA 60.470 60.470 59.864 0.606 RESID 175 (I): CB 40.167 40.167 37.032 3.135 RESID 175 (I): H 9.366 9.366 8.748 0.618 RESID 176 (R): N 124.071 124.071 127.320 -3.249 RESID 176 (R): HA 5.195 5.195 4.855 0.340 RESID 176 (R): C 175.314 175.314 175.059 0.255 RESID 176 (R): CA 52.515 52.515 54.018 -1.503 RESID 176 (R): CB 34.349 34.349 32.327 2.022 RESID 176 (R): H 9.102 9.102 8.209 0.893 RESID 177 (E): N 121.893 121.893 121.550 0.343 RESID 177 (E): HA 4.198 4.198 4.468 -0.270 RESID 177 (E): C 176.503 176.503 176.027 0.476 RESID 177 (E): CA 58.251 58.251 55.933 2.318 RESID 177 (E): CB 30.408 30.408 31.195 -0.787 RESID 177 (E): H 8.838 8.838 8.629 0.209 RESID 178 (S): N 115.898 115.898 116.522 -0.624 RESID 178 (S): HA 4.688 4.688 4.573 0.115 RESID 178 (S): C 176.500 176.500 175.265 1.235 RESID 178 (S): CA 57.187 57.187 57.753 -0.566 RESID 178 (S): CB 63.865 63.865 63.915 -0.050 RESID 178 (S): H 7.847 7.847 8.390 -0.543 RESID 179 (E): N 131.171 131.171 126.695 4.476 RESID 179 (E): HA 4.197 4.197 4.078 0.119 RESID 179 (E): C 178.436 178.436 178.628 -0.192 RESID 179 (E): CA 58.352 58.352 60.001 -1.649 RESID 179 (E): CB 31.059 31.059 29.417 1.642 RESID 179 (E): H 10.901 10.901 9.125 1.776 RESID 180 (T): N 109.814 109.814 110.890 -1.076 RESID 180 (T): HA 4.239 4.239 4.392 -0.153 RESID 180 (T): C 175.768 175.768 173.739 2.029 RESID 180 (T): CA 63.440 63.440 61.499 1.941 RESID 180 (T): CB 70.734 70.734 68.707 2.027 RESID 180 (T): H 8.271 8.271 7.857 0.414 RESID 181 (T): N 119.865 119.865 118.977 0.888 RESID 181 (T): HA 4.389 4.389 4.493 -0.104 RESID 181 (T): C 173.086 173.086 173.424 -0.338 RESID 181 (T): CA 61.269 61.269 61.084 0.185 RESID 181 (T): CB 70.122 70.122 69.969 0.153 RESID 181 (T): H 7.822 7.822 7.660 0.162 RESID 182 (K): N 128.057 128.057 127.374 0.683 RESID 182 (K): HA 4.115 4.115 4.347 -0.232 RESID 182 (K): C 178.198 178.198 177.926 0.272 RESID 182 (K): CA 57.662 57.662 56.594 1.068 RESID 182 (K): CB 31.598 31.598 32.544 -0.945 RESID 182 (K): H 8.541 8.541 8.669 -0.128 RESID 183 (G): N 114.078 114.078 110.757 3.321 RESID 183 (G): C 173.097 173.097 173.356 -0.259 RESID 183 (G): CA 45.460 45.460 45.290 0.170 RESID 183 (G): H 8.795 8.795 8.862 -0.067 RESID 184 (A): N 121.093 121.093 121.198 -0.105 RESID 184 (A): HA 4.915 4.915 4.932 -0.017 RESID 184 (A): C 176.073 176.073 174.854 1.219 RESID 184 (A): CA 49.746 49.746 50.715 -0.969 RESID 184 (A): CB 20.172 20.172 21.350 -1.178 RESID 184 (A): H 7.564 7.564 7.357 0.207 RESID 185 (Y): N 117.702 117.702 115.565 2.137 RESID 185 (Y): HA 5.180 5.180 4.963 0.217 RESID 185 (Y): C 174.304 174.304 173.184 1.120 RESID 185 (Y): CA 57.031 57.031 56.088 0.943 RESID 185 (Y): CB 42.523 42.523 40.518 2.005 RESID 185 (Y): H 8.936 8.936 7.810 1.126 RESID 186 (S): N 116.540 116.540 114.218 2.322 RESID 186 (S): HA 5.628 5.628 5.283 0.345 RESID 186 (S): C 172.810 172.810 173.013 -0.203 RESID 186 (S): CA 56.897 56.897 57.378 -0.481 RESID 186 (S): CB 65.317 65.317 66.375 -1.058 RESID 186 (S): H 9.777 9.777 9.132 0.645 RESID 187 (L): N 129.614 129.614 125.902 3.712 RESID 187 (L): HA 5.265 5.265 4.657 0.608 RESID 187 (L): C 174.969 174.969 175.709 -0.740 RESID 187 (L): CA 53.688 53.688 54.782 -1.094 RESID 187 (L): CB 43.853 43.853 43.958 -0.104 RESID 187 (L): H 9.657 9.657 8.433 1.224 RESID 188 (S): N 126.012 126.012 120.948 5.064 RESID 188 (S): HA 5.325 5.325 5.243 0.082 RESID 188 (S): C 172.258 172.258 173.603 -1.345 RESID 188 (S): CA 58.618 58.618 57.105 1.513 RESID 188 (S): CB 65.130 65.130 63.957 1.173 RESID 188 (S): H 9.166 9.166 8.729 0.437 RESID 189 (I): N 123.475 123.475 120.985 2.490 RESID 189 (I): HA 4.813 4.813 5.156 -0.343 RESID 189 (I): C 174.311 174.311 173.831 0.480 RESID 189 (I): CA 59.760 59.760 58.167 1.593 RESID 189 (I): CB 44.034 44.034 42.701 1.333 RESID 189 (I): H 9.047 9.047 8.099 0.948 RESID 190 (R): N 127.235 127.235 122.277 4.958 RESID 190 (R): HA 4.376 4.376 4.062 0.314 RESID 190 (R): C 172.691 172.691 173.982 -1.291 RESID 190 (R): CA 56.507 56.507 56.916 -0.409 RESID 190 (R): CB 31.700 31.700 29.990 1.710 RESID 190 (R): H 9.005 9.005 8.208 0.797 RESID 191 (D): N 130.124 130.124 126.873 3.251 RESID 191 (D): HA 5.354 5.354 4.696 0.658 RESID 191 (D): C 174.454 174.454 173.857 0.597 RESID 191 (D): CA 51.797 51.797 53.447 -1.650 RESID 191 (D): CB 45.171 45.171 43.700 1.472 RESID 191 (D): H 9.150 9.150 8.829 0.321 RESID 192 (W): N 120.960 120.960 121.922 -0.962 RESID 192 (W): HA 4.891 4.891 5.135 -0.244 RESID 192 (W): C 174.992 174.992 175.065 -0.073 RESID 192 (W): CA 57.815 57.815 54.999 2.816 RESID 192 (W): CB 33.061 33.061 31.707 1.354 RESID 192 (W): H 8.367 8.367 7.929 0.438 RESID 193 (D): N 122.767 122.767 120.795 1.972 RESID 193 (D): HA 3.870 3.870 4.777 -0.907 RESID 193 (D): C 173.852 173.852 176.196 -2.344 RESID 193 (D): CA 53.519 53.519 55.388 -1.869 RESID 193 (D): CB 43.310 43.310 41.095 2.215 RESID 193 (D): H 6.718 6.718 8.976 -2.258 RESID 194 (D): N 115.219 115.219 115.384 -0.165 RESID 194 (D): HA 3.850 3.850 3.495 0.355 RESID 194 (D): C 176.269 176.269 175.206 1.063 RESID 194 (D): CA 55.552 55.552 55.967 -0.415 RESID 194 (D): CB 40.575 40.575 39.627 0.948 RESID 194 (D): H 7.862 7.862 8.792 -0.930 RESID 195 (M): N 118.867 118.867 116.718 2.149 RESID 195 (M): HA 4.367 4.367 4.335 0.032 RESID 195 (M): C 177.608 177.608 176.962 0.646 RESID 195 (M): CA 56.737 56.737 57.222 -0.485 RESID 195 (M): CB 33.619 33.619 33.382 0.237 RESID 195 (M): H 8.164 8.164 8.128 0.036 RESID 196 (K): N 118.981 118.981 118.738 0.243 RESID 196 (K): HA 4.076 4.076 4.346 -0.270 RESID 196 (K): C 177.446 177.446 176.362 1.084 RESID 196 (K): CA 56.146 56.146 55.970 0.176 RESID 196 (K): CB 33.482 33.482 32.650 0.832 RESID 196 (K): H 9.193 9.193 7.982 1.211 RESID 197 (G): N 108.873 108.873 109.852 -0.979 RESID 197 (G): C 175.457 175.457 174.058 1.399 RESID 197 (G): CA 45.187 45.187 45.576 -0.389 RESID 197 (G): H 7.456 7.456 7.921 -0.465 RESID 198 (D): N 127.134 127.134 119.345 7.789 RESID 198 (D): HA 5.128 5.128 4.564 0.564 RESID 198 (D): C 175.202 175.202 176.554 -1.352 RESID 198 (D): CA 55.502 55.502 52.365 3.137 RESID 198 (D): CB 41.519 41.519 41.077 0.442 RESID 198 (D): H 8.860 8.860 8.463 0.397 RESID 199 (H): N 119.757 119.757 116.866 2.891 RESID 199 (H): HA 4.730 4.730 3.932 0.798 RESID 199 (H): C 171.030 171.030 174.864 -3.834 RESID 199 (H): CA 55.924 55.924 58.567 -2.643 RESID 199 (H): CB 29.531 29.531 29.247 0.284 RESID 199 (H): H 8.507 8.507 8.517 -0.010 RESID 200 (V): N 119.858 119.858 121.481 -1.623 RESID 200 (V): HA 4.785 4.785 4.506 0.279 RESID 200 (V): C 175.163 175.163 175.107 0.056 RESID 200 (V): CA 60.291 60.291 62.337 -2.046 RESID 200 (V): CB 34.530 34.530 32.192 2.338 RESID 200 (V): H 8.705 8.705 7.940 0.765 RESID 201 (K): N 125.858 125.858 127.748 -1.890 RESID 201 (K): HA 4.414 4.414 4.418 -0.004 RESID 201 (K): C 173.985 173.985 173.818 0.167 RESID 201 (K): CA 55.461 55.461 53.940 1.521 RESID 201 (K): CB 38.261 38.261 35.831 2.430 RESID 201 (K): H 8.653 8.653 8.462 0.191 RESID 202 (H): N 118.633 118.633 121.207 -2.574 RESID 202 (H): HA 5.677 5.677 5.637 0.040 RESID 202 (H): C 174.457 174.457 175.288 -0.831 RESID 202 (H): CA 54.413 54.413 54.314 0.099 RESID 202 (H): CB 34.245 34.245 31.741 2.504 RESID 202 (H): H 8.506 8.506 8.415 0.091 RESID 203 (Y): N 122.086 122.086 125.024 -2.938 RESID 203 (Y): HA 4.954 4.954 4.622 0.332 RESID 203 (Y): C 175.117 175.117 174.858 0.259 RESID 203 (Y): CA 56.986 56.986 55.540 1.446 RESID 203 (Y): CB 41.477 41.477 38.883 2.594 RESID 203 (Y): H 9.882 9.882 8.730 1.152 RESID 204 (K): N 125.076 125.076 125.805 -0.729 RESID 204 (K): HA 4.538 4.538 4.248 0.290 RESID 204 (K): C 175.565 175.565 175.847 -0.282 RESID 204 (K): CA 56.260 56.260 56.116 0.144 RESID 204 (K): CB 32.482 32.482 31.889 0.593 RESID 204 (K): H 9.643 9.643 8.642 1.001 RESID 205 (I): N 127.477 127.477 127.763 -0.286 RESID 205 (I): HA 4.400 4.400 4.036 0.364 RESID 205 (I): C 175.288 175.288 174.828 0.460 RESID 205 (I): CA 60.355 60.355 59.718 0.637 RESID 205 (I): CB 39.420 39.420 39.992 -0.572 RESID 205 (I): H 9.119 9.119 8.454 0.665 RESID 206 (R): N 126.517 126.517 124.009 2.508 RESID 206 (R): HA 4.619 4.619 4.676 -0.057 RESID 206 (R): C 173.595 173.595 174.332 -0.737 RESID 206 (R): CA 54.119 54.119 54.181 -0.062 RESID 206 (R): CB 33.001 33.001 32.762 0.239 RESID 206 (R): H 8.165 8.165 8.205 -0.040 RESID 207 (K): N 119.528 119.528 121.164 -1.636 RESID 207 (K): HA 4.922 4.922 4.905 0.017 RESID 207 (K): C 177.308 177.308 176.360 0.948 RESID 207 (K): CA 54.149 54.149 55.132 -0.983 RESID 207 (K): CB 35.274 35.274 33.540 1.734 RESID 207 (K): H 8.464 8.464 8.385 0.079 RESID 208 (L): N 129.722 129.722 127.328 2.394 RESID 208 (L): HA 4.435 4.435 4.315 0.120 RESID 208 (L): C 178.250 178.250 178.520 -0.270 RESID 208 (L): CA 54.456 54.456 54.758 -0.302 RESID 208 (L): CB 43.001 43.001 43.061 -0.060 RESID 208 (L): H 8.645 8.645 8.975 -0.330 RESID 209 (D): N 124.604 124.604 122.438 2.166 RESID 209 (D): HA 4.272 4.272 4.397 -0.125 RESID 209 (D): C 176.929 176.929 176.409 0.520 RESID 209 (D): CA 56.874 56.874 56.419 0.455 RESID 209 (D): CB 40.172 40.172 40.827 -0.655 RESID 209 (D): H 8.824 8.824 8.757 0.067 RESID 210 (N): N 116.327 116.327 113.809 2.518 RESID 210 (N): HA 4.643 4.643 4.664 -0.021 RESID 210 (N): C 174.877 174.877 175.287 -0.410 RESID 210 (N): CA 52.879 52.879 52.831 0.048 RESID 210 (N): CB 37.939 37.939 38.415 -0.476 RESID 210 (N): H 8.341 8.341 8.166 0.175 RESID 211 (G): N 107.738 107.738 107.399 0.339 RESID 211 (G): C 172.971 172.971 174.320 -1.349 RESID 211 (G): CA 45.442 45.442 44.920 0.521 RESID 211 (G): H 7.485 7.485 8.132 -0.647 RESID 212 (G): N 109.568 109.568 107.072 2.496 RESID 212 (G): C 173.174 173.174 172.587 0.587 RESID 212 (G): CA 44.363 44.363 43.514 0.849 RESID 212 (G): H 8.177 8.177 7.447 0.730 RESID 213 (Y): N 117.910 117.910 116.352 1.558 RESID 213 (Y): HA 5.575 5.575 5.301 0.274 RESID 213 (Y): C 177.165 177.165 175.071 2.094 RESID 213 (Y): CA 57.685 57.685 56.563 1.122 RESID 213 (Y): CB 41.612 41.612 42.312 -0.700 RESID 213 (Y): H 9.351 9.351 8.702 0.649 RESID 214 (Y): N 116.298 116.298 116.443 -0.145 RESID 214 (Y): HA 5.245 5.245 5.339 -0.094 RESID 214 (Y): C 172.594 172.594 173.667 -1.073 RESID 214 (Y): CA 57.892 57.892 56.721 1.171 RESID 214 (Y): CB 41.156 41.156 40.503 0.653 RESID 214 (Y): H 9.170 9.170 8.197 0.973 RESID 215 (I): N 120.631 120.631 121.417 -0.786 RESID 215 (I): HA 4.463 4.463 4.188 0.275 RESID 215 (I): C 176.853 176.853 176.159 0.694 RESID 215 (I): CA 63.389 63.389 61.910 1.479 RESID 215 (I): CB 40.382 40.382 38.745 1.637 RESID 215 (I): H 9.794 9.794 8.764 1.030 RESID 216 (T): N 114.647 114.647 113.877 0.770 RESID 216 (T): HA 5.135 5.135 4.599 0.536 RESID 216 (T): CA 58.086 58.086 60.762 -2.676 RESID 216 (T): CB 69.977 69.977 70.446 -0.469 RESID 216 (T): H 8.851 8.851 7.638 1.213 RESID 217 (T): HA 3.337 3.337 4.383 -1.046 RESID 217 (T): C 175.574 175.574 175.307 0.267 RESID 217 (T): CA 64.861 64.861 63.730 1.131 RESID 217 (T): CB 68.837 68.837 68.501 0.336 RESID 218 (R): N 118.089 118.089 120.362 -2.273 RESID 218 (R): HA 4.099 4.099 4.366 -0.267 RESID 218 (R): C 175.508 175.508 175.692 -0.184 RESID 218 (R): CA 57.080 57.080 55.635 1.445 RESID 218 (R): CB 30.414 30.414 30.759 -0.345 RESID 218 (R): H 7.845 7.845 7.544 0.301 RESID 219 (A): N 124.301 124.301 122.759 1.542 RESID 219 (A): HA 4.329 4.329 4.413 -0.084 RESID 219 (A): C 172.715 172.715 174.624 -1.909 RESID 219 (A): CA 51.826 51.826 52.027 -0.201 RESID 219 (A): CB 19.726 19.726 20.375 -0.649 RESID 219 (A): H 7.795 7.795 7.333 0.462 RESID 220 (Q): N 119.702 119.702 119.977 -0.275 RESID 220 (Q): HA 5.053 5.053 5.202 -0.149 RESID 220 (Q): C 175.431 175.431 173.821 1.610 RESID 220 (Q): CA 53.347 53.347 54.184 -0.837 RESID 220 (Q): CB 31.406 31.406 31.157 0.249 RESID 220 (Q): H 7.785 7.785 7.636 0.149 RESID 221 (F): N 118.122 118.122 122.536 -4.414 RESID 221 (F): HA 4.890 4.890 4.976 -0.086 RESID 221 (F): C 175.854 175.854 175.466 0.388 RESID 221 (F): CA 57.106 57.106 56.267 0.838 RESID 221 (F): CB 44.030 44.030 43.396 0.634 RESID 221 (F): H 9.237 9.237 9.135 0.102 RESID 222 (E): N 122.100 122.100 118.514 3.586 RESID 222 (E): HA 4.221 4.221 4.378 -0.157 RESID 222 (E): C 176.880 176.880 176.552 0.328 RESID 222 (E): CA 59.536 59.536 56.891 2.645 RESID 222 (E): CB 30.727 30.727 30.576 0.151 RESID 222 (E): H 9.104 9.104 8.746 0.358 RESID 223 (T): N 101.818 101.818 109.820 -8.002 RESID 223 (T): HA 4.924 4.924 4.831 0.093 RESID 223 (T): C 174.750 174.750 174.817 -0.067 RESID 223 (T): CA 58.343 58.343 59.397 -1.054 RESID 223 (T): CB 73.230 73.230 71.855 1.375 RESID 223 (T): H 7.345 7.345 7.566 -0.221 RESID 224 (L): N 121.049 121.049 124.565 -3.516 RESID 224 (L): HA 3.641 3.641 3.812 -0.171 RESID 224 (L): C 178.340 178.340 178.602 -0.262 RESID 224 (L): CA 57.040 57.040 58.233 -1.193 RESID 224 (L): CB 41.998 41.998 41.552 0.446 RESID 224 (L): H 8.740 8.740 8.962 -0.222 RESID 225 (Q): N 118.131 118.131 118.490 -0.359 RESID 225 (Q): HA 3.967 3.967 3.366 0.601 RESID 225 (Q): C 178.196 178.196 178.108 0.088 RESID 225 (Q): CA 59.804 59.804 58.805 0.999 RESID 225 (Q): CB 27.997 27.997 28.352 -0.354 RESID 225 (Q): H 8.762 8.762 8.444 0.318 RESID 226 (Q): N 119.113 119.113 118.137 0.976 RESID 226 (Q): HA 3.963 3.963 3.965 -0.002 RESID 226 (Q): C 177.938 177.938 178.297 -0.359 RESID 226 (Q): CA 58.794 58.794 58.089 0.705 RESID 226 (Q): CB 29.488 29.488 28.349 1.139 RESID 226 (Q): H 7.876 7.876 8.165 -0.289 RESID 227 (L): N 123.782 123.782 121.408 2.374 RESID 227 (L): HA 2.130 2.130 2.925 -0.795 RESID 227 (L): C 177.375 177.375 178.404 -1.029 RESID 227 (L): CA 59.200 59.200 57.714 1.486 RESID 227 (L): CB 41.624 41.624 41.858 -0.234 RESID 227 (L): H 7.029 7.029 7.474 -0.445 RESID 228 (V): N 119.694 119.694 119.105 0.589 RESID 228 (V): HA 2.766 2.766 3.273 -0.507 RESID 228 (V): C 178.577 178.577 178.311 0.266 RESID 228 (V): CA 66.455 66.455 66.653 -0.198 RESID 228 (V): CB 31.304 31.304 31.182 0.122 RESID 228 (V): H 7.972 7.972 7.726 0.246 RESID 229 (Q): N 119.975 119.975 116.662 3.313 RESID 229 (Q): HA 3.736 3.736 3.981 -0.245 RESID 229 (Q): C 178.367 178.367 178.177 0.190 RESID 229 (Q): CA 59.162 59.162 58.043 1.119 RESID 229 (Q): CB 28.056 28.056 28.059 -0.003 RESID 229 (Q): H 8.106 8.106 7.809 0.297 RESID 230 (H): N 118.594 118.594 119.034 -0.440 RESID 230 (H): HA 4.007 4.007 4.545 -0.538 RESID 230 (H): C 177.663 177.663 177.861 -0.198 RESID 230 (H): CA 60.239 60.239 58.653 1.586 RESID 230 (H): CB 30.642 30.642 29.881 0.761 RESID 230 (H): H 7.629 7.629 7.443 0.186 RESID 231 (Y): N 114.527 114.527 119.344 -4.817 RESID 231 (Y): HA 4.877 4.877 4.778 0.099 RESID 231 (Y): C 175.464 175.464 177.730 -2.266 RESID 231 (Y): CA 60.105 60.105 59.956 0.149 RESID 231 (Y): CB 37.523 37.523 37.672 -0.149 RESID 231 (Y): H 7.451 7.451 8.072 -0.621 RESID 232 (S): N 114.292 114.292 114.556 -0.264 RESID 232 (S): HA 4.834 4.834 4.414 0.420 RESID 232 (S): C 175.106 175.106 175.343 -0.237 RESID 232 (S): CA 59.868 59.868 60.475 -0.607 RESID 232 (S): CB 63.342 63.342 62.604 0.738 RESID 232 (S): H 7.613 7.613 7.672 -0.059 RESID 233 (E): N 121.606 121.606 119.169 2.437 RESID 233 (E): HA 4.162 4.162 4.216 -0.054 RESID 233 (E): C 176.709 176.709 176.609 0.100 RESID 233 (E): CA 57.553 57.553 58.065 -0.512 RESID 233 (E): CB 30.558 30.558 30.670 -0.112 RESID 233 (E): H 7.257 7.257 7.758 -0.501 RESID 234 (R): N 115.876 115.876 114.837 1.039 RESID 234 (R): HA 4.222 4.222 4.412 -0.190 RESID 234 (R): C 172.677 172.677 173.543 -0.866 RESID 234 (R): CA 54.614 54.614 54.603 0.011 RESID 234 (R): CB 31.710 31.710 31.449 0.261 RESID 234 (R): H 7.551 7.551 7.315 0.236 RESID 235 (A): N 121.840 121.840 121.201 0.639 RESID 235 (A): HA 3.863 3.863 4.583 -0.720 RESID 235 (A): C 177.987 177.987 176.764 1.223 RESID 235 (A): CA 54.768 54.768 51.362 3.406 RESID 235 (A): CB 18.026 18.026 19.176 -1.150 RESID 235 (A): H 8.388 8.388 8.393 -0.005 RESID 236 (A): N 115.506 115.506 124.885 -9.379 RESID 236 (A): HA 3.977 3.977 4.217 -0.240 RESID 236 (A): C 176.713 176.713 177.205 -0.492 RESID 236 (A): CA 52.520 52.520 51.828 0.693 RESID 236 (A): CB 18.739 18.739 18.006 0.733 RESID 236 (A): H 8.231 8.231 8.345 -0.114 RESID 237 (G): N 105.045 105.045 105.663 -0.618 RESID 237 (G): C 175.737 175.737 173.406 2.331 RESID 237 (G): CA 45.199 45.199 44.639 0.560 RESID 237 (G): H 8.229 8.229 7.714 0.515 RESID 238 (L): N 119.594 119.594 118.362 1.232 RESID 238 (L): HA 4.104 4.104 4.759 -0.655 RESID 238 (L): C 176.522 176.522 177.309 -0.787 RESID 238 (L): CA 54.433 54.433 53.295 1.137 RESID 238 (L): CB 42.327 42.327 45.066 -2.740 RESID 238 (L): H 8.053 8.053 7.570 0.483 RESID 239 (C): N 117.044 117.044 119.739 -2.695 RESID 239 (C): HA 4.239 4.239 4.270 -0.031 RESID 239 (C): C 173.217 173.217 174.351 -1.134 RESID 239 (C): CA 58.368 58.368 60.617 -2.249 RESID 239 (C): CB 28.708 28.708 27.524 1.184 RESID 239 (C): H 7.375 7.375 8.938 -1.563 RESID 240 (C): N 114.944 114.944 114.892 0.052 RESID 240 (C): HA 4.441 4.441 4.656 -0.215 RESID 240 (C): C 170.418 170.418 173.212 -2.794 RESID 240 (C): CA 56.236 56.236 57.057 -0.821 RESID 240 (C): CB 29.369 29.369 29.978 -0.609 RESID 240 (C): H 7.346 7.346 7.654 -0.308 RESID 241 (R): N 117.257 117.257 119.574 -2.317 RESID 241 (R): HA 4.058 4.058 4.305 -0.247 RESID 241 (R): C 174.896 174.896 174.722 0.174 RESID 241 (R): CA 56.031 56.031 54.928 1.103 RESID 241 (R): CB 31.439 31.439 30.793 0.646 RESID 241 (R): H 7.880 7.880 8.366 -0.486 RESID 242 (L): N 120.246 120.246 122.968 -2.722 RESID 242 (L): HA 3.902 3.902 4.290 -0.388 RESID 242 (L): C 176.637 176.637 176.341 0.296 RESID 242 (L): CA 54.528 54.528 54.038 0.490 RESID 242 (L): CB 38.338 38.338 39.453 -1.115 RESID 242 (L): H 7.667 7.667 8.798 -1.131 RESID 243 (V): N 123.817 123.817 117.148 6.669 RESID 243 (V): HA 3.936 3.936 4.496 -0.560 RESID 243 (V): CA 64.709 64.709 61.760 2.949 RESID 243 (V): CB 34.113 34.113 32.449 1.664 RESID 243 (V): H 8.345 8.345 7.921 0.424 RESID 244 (V): HA 4.922 4.922 4.663 0.259 RESID 244 (V): CA 58.000 58.000 58.818 -0.818 RESID 244 (V): CB 34.925 34.925 34.705 0.220 RESID 245 (P): HA 3.859 3.859 4.811 -0.952 RESID 245 (P): C 176.361 176.361 175.642 0.719 RESID 245 (P): CA 61.513 61.513 61.755 -0.242 RESID 245 (P): CB 32.193 32.193 32.764 -0.571 RESID 246 (C): N 123.122 123.122 119.664 3.458 RESID 246 (C): HA 3.788 3.788 4.677 -0.889 RESID 246 (C): C 172.963 172.963 173.830 -0.867 RESID 246 (C): CA 60.225 60.225 57.990 2.235 RESID 246 (C): CB 27.792 27.792 27.180 0.612 RESID 246 (C): H 8.277 8.277 8.120 0.157 RESID 247 (H): N 125.838 125.838 123.725 2.113 RESID 247 (H): HA 4.623 4.623 4.914 -0.291 RESID 247 (H): C 174.280 174.280 174.069 0.211 RESID 247 (H): CA 56.225 56.225 55.912 0.313 RESID 247 (H): CB 29.394 29.394 32.689 -3.295 RESID 247 (H): H 8.367 8.367 8.734 -0.367 N HA C CA CB H RESID 151 (F): 5.825 0.281 -0.432 -0.716 0.957 0.610 RESID 152 (G): -1.890 ----- 1.202 2.594 ----- -1.874 RESID 153 (K): 6.024 -0.261 -1.310 0.708 -0.603 0.412 RESID 154 (L): 7.711 -0.461 0.479 0.725 0.095 -0.359 RESID 155 (G): 8.162 ----- -2.125 -1.510 ----- 0.643 RESID 156 (R): 1.446 -0.997 -0.862 2.770 1.119 0.130 RESID 157 (K): -1.671 -0.299 1.271 0.247 -0.912 0.561 RESID 158 (D): 1.095 0.020 0.344 -0.421 0.101 -0.275 RESID 159 (A): 1.679 -0.402 -0.359 0.436 -0.096 0.344 RESID 160 (E): -2.381 -0.140 -1.748 1.431 -1.264 0.358 RESID 161 (R): -1.493 -0.043 0.669 0.201 -0.016 -0.776 RESID 162 (Q): -0.977 -0.209 1.633 1.233 0.407 0.098 RESID 163 (L): -0.989 -0.445 2.094 1.731 0.740 0.669 RESID 164 (L): 1.471 -0.231 -1.998 1.007 -1.667 0.199 RESID 165 (S): -0.037 0.126 -1.654 -1.186 0.676 -0.417 RESID 166 (F): 6.607 -0.540 1.289 3.854 -0.092 1.697 RESID 167 (G): 4.361 ----- -1.144 -0.425 ----- 0.239 RESID 168 (N): 0.373 0.240 ----- -1.796 -0.351 -1.056 RESID 169 (P): ----- 0.078 1.438 -1.257 0.534 ----- RESID 170 (R): 2.958 -0.025 0.179 2.542 0.289 0.467 RESID 171 (G): 5.496 ----- 1.420 0.705 ----- 0.817 RESID 172 (T): -0.356 0.691 0.910 0.137 -1.243 0.409 RESID 173 (F): -0.591 0.150 -0.692 0.024 1.689 0.483 RESID 174 (L): -0.947 -0.007 -0.034 -0.030 -0.251 -0.006 RESID 175 (I): -0.967 1.017 -2.890 0.606 3.135 0.618 RESID 176 (R): -3.249 0.340 0.255 -1.503 2.022 0.893 RESID 177 (E): 0.343 -0.270 0.476 2.318 -0.787 0.209 RESID 178 (S): -0.624 0.115 1.235 -0.566 -0.050 -0.543 RESID 179 (E): 4.476 0.119 -0.192 -1.649 1.642 1.776 RESID 180 (T): -1.076 -0.153 2.029 1.941 2.027 0.414 RESID 181 (T): 0.888 -0.104 -0.338 0.185 0.153 0.162 RESID 182 (K): 0.683 -0.232 0.272 1.068 -0.945 -0.128 RESID 183 (G): 3.321 ----- -0.259 0.170 ----- -0.067 RESID 184 (A): -0.105 -0.017 1.219 -0.969 -1.178 0.207 RESID 185 (Y): 2.137 0.217 1.120 0.943 2.005 1.126 RESID 186 (S): 2.322 0.345 -0.203 -0.481 -1.058 0.645 RESID 187 (L): 3.712 0.608 -0.740 -1.094 -0.104 1.224 RESID 188 (S): 5.064 0.082 -1.345 1.513 1.173 0.437 RESID 189 (I): 2.490 -0.343 0.480 1.593 1.333 0.948 RESID 190 (R): 4.958 0.314 -1.291 -0.409 1.710 0.797 RESID 191 (D): 3.251 0.658 0.597 -1.650 1.472 0.321 RESID 192 (W): -0.962 -0.244 -0.073 2.816 1.354 0.438 RESID 193 (D): 1.972 -0.907 -2.344 -1.869 2.215 -2.258 RESID 194 (D): -0.165 0.355 1.063 -0.415 0.948 -0.930 RESID 195 (M): 2.149 0.032 0.646 -0.485 0.237 0.036 RESID 196 (K): 0.243 -0.270 1.084 0.176 0.832 1.211 RESID 197 (G): -0.979 ----- 1.399 -0.389 ----- -0.465 RESID 198 (D): 7.789 0.564 -1.352 3.137 0.442 0.397 RESID 199 (H): 2.891 0.798 -3.834 -2.643 0.284 -0.010 RESID 200 (V): -1.623 0.279 0.056 -2.046 2.338 0.765 RESID 201 (K): -1.890 -0.004 0.167 1.521 2.430 0.191 RESID 202 (H): -2.574 0.040 -0.831 0.099 2.504 0.091 RESID 203 (Y): -2.938 0.332 0.259 1.446 2.594 1.152 RESID 204 (K): -0.729 0.290 -0.282 0.144 0.593 1.001 RESID 205 (I): -0.286 0.364 0.460 0.637 -0.572 0.665 RESID 206 (R): 2.508 -0.057 -0.737 -0.062 0.239 -0.040 RESID 207 (K): -1.636 0.017 0.948 -0.983 1.734 0.079 RESID 208 (L): 2.394 0.120 -0.270 -0.302 -0.060 -0.330 RESID 209 (D): 2.166 -0.125 0.520 0.455 -0.655 0.067 RESID 210 (N): 2.518 -0.021 -0.410 0.048 -0.476 0.175 RESID 211 (G): 0.339 ----- -1.349 0.521 ----- -0.647 RESID 212 (G): 2.496 ----- 0.587 0.849 ----- 0.730 RESID 213 (Y): 1.558 0.274 2.094 1.122 -0.700 0.649 RESID 214 (Y): -0.145 -0.094 -1.073 1.171 0.653 0.973 RESID 215 (I): -0.786 0.275 0.694 1.479 1.637 1.030 RESID 216 (T): 0.770 0.536 ----- -2.676 -0.469 1.213 RESID 217 (T): ----- -1.046 0.267 1.131 0.336 ----- RESID 218 (R): -2.273 -0.267 -0.184 1.445 -0.345 0.301 RESID 219 (A): 1.542 -0.084 -1.909 -0.201 -0.649 0.462 RESID 220 (Q): -0.275 -0.149 1.610 -0.837 0.249 0.149 RESID 221 (F): -4.414 -0.086 0.388 0.838 0.634 0.102 RESID 222 (E): 3.586 -0.157 0.328 2.645 0.151 0.358 RESID 223 (T): -8.002 0.093 -0.067 -1.054 1.375 -0.221 RESID 224 (L): -3.516 -0.171 -0.262 -1.193 0.446 -0.222 RESID 225 (Q): -0.359 0.601 0.088 0.999 -0.354 0.318 RESID 226 (Q): 0.976 -0.002 -0.359 0.705 1.139 -0.289 RESID 227 (L): 2.374 -0.795 -1.029 1.486 -0.234 -0.445 RESID 228 (V): 0.589 -0.507 0.266 -0.198 0.122 0.246 RESID 229 (Q): 3.313 -0.245 0.190 1.119 -0.003 0.297 RESID 230 (H): -0.440 -0.538 -0.198 1.586 0.761 0.186 RESID 231 (Y): -4.817 0.099 -2.266 0.149 -0.149 -0.621 RESID 232 (S): -0.264 0.420 -0.237 -0.607 0.738 -0.059 RESID 233 (E): 2.437 -0.054 0.100 -0.512 -0.112 -0.501 RESID 234 (R): 1.039 -0.190 -0.866 0.011 0.261 0.236 RESID 235 (A): 0.639 -0.720 1.223 3.406 -1.150 -0.005 RESID 236 (A): -9.379 -0.240 -0.492 0.693 0.733 -0.114 RESID 237 (G): -0.618 ----- 2.331 0.560 ----- 0.515 RESID 238 (L): 1.232 -0.655 -0.787 1.137 -2.740 0.483 RESID 239 (C): -2.695 -0.031 -1.134 -2.249 1.184 -1.563 RESID 240 (C): 0.052 -0.215 -2.794 -0.821 -0.609 -0.308 RESID 241 (R): -2.317 -0.247 0.174 1.103 0.646 -0.486 RESID 242 (L): -2.722 -0.388 0.296 0.490 -1.115 -1.131 RESID 243 (V): 6.669 -0.560 ----- 2.949 1.664 0.424 RESID 244 (V): ----- 0.259 ----- -0.818 0.220 ----- RESID 245 (P): ----- -0.952 0.719 -0.242 -0.571 ----- RESID 246 (C): 3.458 -0.889 -0.867 2.235 0.612 0.157 RESID 247 (H): 2.113 -0.291 0.211 0.313 -3.295 -0.367 DATA CS_STAT_INFO N RMS: 3.191 ppm Count: 94 Average Difference: -0.823 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 107 Average Difference: 0.036 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 94 Average Difference: 0.071 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 98 Average Difference: -0.366 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 89 Average Difference: -0.346 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 94 Average Difference: -0.169 +/- 0.677 ppm