For BMRB entry 19268: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 122.659 -3.035 RESID 121 (V): HA 4.111 4.111 4.365 -0.254 RESID 121 (V): CA 62.163 62.163 62.254 -0.091 RESID 121 (V): CB 32.473 32.473 33.947 -1.474 RESID 121 (V): H 8.091 8.091 8.426 -0.335 RESID 122 (V): N 124.582 124.582 127.014 -2.432 RESID 122 (V): HA 4.070 4.070 4.096 -0.026 RESID 122 (V): CA 62.427 62.427 63.325 -0.898 RESID 122 (V): CB 32.655 32.655 31.906 0.749 RESID 122 (V): H 8.224 8.224 8.598 -0.374 RESID 123 (G): N 113.420 113.420 114.502 -1.082 RESID 123 (G): CA 45.376 45.376 45.471 -0.095 RESID 123 (G): H 8.528 8.528 8.868 -0.340 RESID 124 (G): N 108.438 108.438 110.270 -1.832 RESID 124 (G): CA 45.342 45.342 44.899 0.443 RESID 124 (G): H 8.228 8.228 8.347 -0.119 RESID 125 (L): N 121.917 121.917 120.274 1.643 RESID 125 (L): HA 4.344 4.344 4.071 0.273 RESID 125 (L): CA 54.900 54.900 55.064 -0.164 RESID 125 (L): CB 42.609 42.609 41.284 1.325 RESID 125 (L): H 8.171 8.171 7.972 0.199 RESID 126 (G): N 109.965 109.965 108.896 1.069 RESID 126 (G): CA 46.197 46.197 44.871 1.326 RESID 126 (G): H 8.468 8.468 8.976 -0.508 RESID 127 (G): N 108.830 108.830 109.126 -0.296 RESID 127 (G): CA 45.163 45.163 44.738 0.425 RESID 127 (G): H 8.282 8.282 7.659 0.623 RESID 128 (Y): N 117.667 117.667 119.339 -1.672 RESID 128 (Y): HA 4.468 4.468 4.758 -0.290 RESID 128 (Y): CA 58.046 58.046 56.439 1.607 RESID 128 (Y): CB 40.257 40.257 41.284 -1.027 RESID 128 (Y): H 7.700 7.700 7.742 -0.042 RESID 129 (M): N 120.799 120.799 120.852 -0.053 RESID 129 (M): HA 4.501 4.501 4.660 -0.159 RESID 129 (M): CA 53.699 53.699 53.977 -0.279 RESID 129 (M): CB 34.459 34.459 34.190 0.269 RESID 129 (M): H 8.984 8.984 9.008 -0.024 RESID 130 (L): N 121.559 121.559 124.204 -2.645 RESID 130 (L): HA 4.460 4.460 4.795 -0.335 RESID 130 (L): CA 53.104 53.104 53.080 0.024 RESID 130 (L): CB 43.706 43.706 44.540 -0.834 RESID 130 (L): H 8.037 8.037 8.509 -0.472 RESID 131 (G): N 114.981 114.981 113.669 1.312 RESID 131 (G): CA 44.810 44.810 44.753 0.057 RESID 131 (G): H 9.293 9.293 8.885 0.408 RESID 132 (S): N 113.682 113.682 116.722 -3.040 RESID 132 (S): HA 4.391 4.391 4.414 -0.023 RESID 132 (S): CA 58.520 58.520 58.739 -0.219 RESID 132 (S): CB 64.166 64.166 62.991 1.175 RESID 132 (S): H 8.348 8.348 8.598 -0.250 RESID 133 (A): N 125.770 125.770 121.481 4.289 RESID 133 (A): HA 4.384 4.384 4.219 0.165 RESID 133 (A): CA 52.931 52.931 52.487 0.444 RESID 133 (A): CB 18.465 18.465 18.977 -0.512 RESID 133 (A): H 8.755 8.755 7.581 1.174 RESID 134 (M): N 120.750 120.750 119.618 1.132 RESID 134 (M): HA 4.734 4.734 4.830 -0.096 RESID 134 (M): CA 53.845 53.845 54.168 -0.323 RESID 134 (M): CB 37.222 37.222 35.216 2.006 RESID 134 (M): H 8.676 8.676 8.293 0.383 RESID 135 (S): N 116.137 116.137 119.385 -3.248 RESID 135 (S): HA 4.309 4.309 4.313 -0.004 RESID 135 (S): CA 59.074 59.074 60.090 -1.016 RESID 135 (S): CB 63.575 63.575 63.394 0.181 RESID 135 (S): H 8.416 8.416 8.639 -0.223 RESID 136 (R): N 126.711 126.711 118.870 7.841 RESID 136 (R): CA 54.895 54.895 53.641 1.254 RESID 136 (R): H 8.580 8.580 7.710 0.870 RESID 137 (P): HA 4.413 4.413 4.577 -0.164 RESID 137 (P): CA 62.145 62.145 62.748 -0.603 RESID 137 (P): CB 32.271 32.271 32.044 0.227 RESID 138 (I): N 122.330 122.330 125.085 -2.755 RESID 138 (I): HA 4.139 4.139 4.748 -0.609 RESID 138 (I): CA 60.892 60.892 58.919 1.973 RESID 138 (I): CB 36.300 36.300 41.208 -4.908 RESID 138 (I): H 8.670 8.670 8.156 0.514 RESID 139 (I): N 126.938 126.938 124.536 2.402 RESID 139 (I): HA 3.890 3.890 4.267 -0.377 RESID 139 (I): CA 58.520 58.520 60.010 -1.490 RESID 139 (I): CB 38.829 38.829 39.501 -0.672 RESID 139 (I): H 6.219 6.219 8.500 -2.281 RESID 140 (H): N 121.930 121.930 127.018 -5.088 RESID 140 (H): HA 4.935 4.935 5.195 -0.260 RESID 140 (H): CA 54.082 54.082 55.299 -1.217 RESID 140 (H): CB 29.585 29.585 31.334 -1.749 RESID 140 (H): H 8.180 8.180 8.556 -0.376 RESID 141 (F): N 124.229 124.229 124.707 -0.478 RESID 141 (F): HA 4.302 4.302 4.468 -0.166 RESID 141 (F): CA 59.367 59.367 58.838 0.529 RESID 141 (F): CB 41.594 41.594 40.498 1.096 RESID 141 (F): H 10.365 10.365 9.249 1.116 RESID 142 (G): N 108.824 108.824 106.194 2.630 RESID 142 (G): CA 45.714 45.714 44.955 0.759 RESID 142 (G): H 8.965 8.965 7.535 1.430 RESID 143 (S): N 111.850 111.850 118.516 -6.666 RESID 143 (S): HA 4.770 4.770 4.614 0.156 RESID 143 (S): CA 56.657 56.657 58.125 -1.468 RESID 143 (S): CB 66.165 66.165 64.255 1.910 RESID 143 (S): H 7.257 7.257 7.984 -0.727 RESID 144 (D): N 124.733 124.733 128.956 -4.223 RESID 144 (D): HA 4.470 4.470 4.449 0.021 RESID 144 (D): CA 57.549 57.549 57.404 0.145 RESID 144 (D): CB 40.505 40.505 40.914 -0.409 RESID 144 (D): H 9.003 9.003 9.207 -0.204 RESID 145 (Y): N 118.819 118.819 119.800 -0.981 RESID 145 (Y): HA 4.168 4.168 4.110 0.058 RESID 145 (Y): CA 61.468 61.468 61.663 -0.195 RESID 145 (Y): CB 37.912 37.912 38.512 -0.600 RESID 145 (Y): H 8.534 8.534 8.236 0.298 RESID 146 (E): N 119.247 119.247 118.760 0.487 RESID 146 (E): HA 3.565 3.565 4.011 -0.446 RESID 146 (E): CA 59.808 59.808 60.027 -0.219 RESID 146 (E): CB 30.059 30.059 29.041 1.018 RESID 146 (E): H 7.675 7.675 8.142 -0.467 RESID 147 (D): N 119.643 119.643 120.225 -0.582 RESID 147 (D): HA 4.646 4.646 4.709 -0.063 RESID 147 (D): CA 58.503 58.503 56.963 1.540 RESID 147 (D): CB 40.171 40.171 40.615 -0.444 RESID 147 (D): H 8.200 8.200 7.918 0.282 RESID 148 (R): N 120.244 120.244 120.468 -0.224 RESID 148 (R): HA 4.000 4.000 4.146 -0.146 RESID 148 (R): CA 59.636 59.636 58.361 1.275 RESID 148 (R): CB 30.059 30.059 29.930 0.129 RESID 148 (R): H 8.178 8.178 8.293 -0.115 RESID 149 (Y): N 121.408 121.408 120.171 1.237 RESID 149 (Y): HA 3.803 3.803 3.996 -0.193 RESID 149 (Y): CA 62.247 62.247 61.784 0.463 RESID 149 (Y): CB 38.118 38.118 38.352 -0.234 RESID 149 (Y): H 8.283 8.283 8.291 -0.008 RESID 150 (Y): N 120.797 120.797 119.777 1.020 RESID 150 (Y): HA 4.068 4.068 4.167 -0.099 RESID 150 (Y): CA 63.117 63.117 61.657 1.460 RESID 150 (Y): CB 38.257 38.257 38.722 -0.465 RESID 150 (Y): H 8.948 8.948 8.442 0.506 RESID 151 (R): N 118.057 118.057 117.091 0.966 RESID 151 (R): HA 3.909 3.909 3.972 -0.063 RESID 151 (R): CA 60.050 60.050 58.153 1.897 RESID 151 (R): CB 29.901 29.901 29.306 0.595 RESID 151 (R): H 7.976 7.976 7.562 0.414 RESID 152 (E): N 116.916 116.916 116.373 0.543 RESID 152 (E): HA 4.049 4.049 4.082 -0.033 RESID 152 (E): CA 58.125 58.125 57.771 0.354 RESID 152 (E): CB 29.743 29.743 29.688 0.055 RESID 152 (E): H 8.162 8.162 7.385 0.777 RESID 153 (N): N 114.867 114.867 118.989 -4.122 RESID 153 (N): HA 4.231 4.231 4.137 0.094 RESID 153 (N): CA 54.800 54.800 55.213 -0.413 RESID 153 (N): CB 41.041 41.041 38.020 3.021 RESID 153 (N): H 7.602 7.602 7.477 0.125 RESID 154 (M): N 119.633 119.633 116.865 2.768 RESID 154 (M): HA 3.339 3.339 4.009 -0.670 RESID 154 (M): CA 59.333 59.333 58.315 1.018 RESID 154 (M): CB 30.533 30.533 31.622 -1.089 RESID 154 (M): H 8.105 8.105 7.755 0.350 RESID 155 (H): N 115.385 115.385 116.157 -0.772 RESID 155 (H): HA 4.088 4.088 4.273 -0.185 RESID 155 (H): CA 57.809 57.809 58.479 -0.670 RESID 155 (H): CB 27.373 27.373 30.049 -2.676 RESID 155 (H): H 8.026 8.026 7.624 0.402 RESID 156 (R): N 118.115 118.115 116.218 1.897 RESID 156 (R): HA 4.094 4.094 4.395 -0.301 RESID 156 (R): CA 56.183 56.183 56.488 -0.305 RESID 156 (R): CB 30.770 30.770 31.724 -0.954 RESID 156 (R): H 7.540 7.540 7.447 0.093 RESID 157 (Y): N 121.930 121.930 120.993 0.937 RESID 157 (Y): HA 4.922 4.922 4.493 0.429 RESID 157 (Y): CA 52.388 52.388 55.572 -3.184 RESID 157 (Y): CB 35.150 35.150 37.106 -1.956 RESID 157 (Y): H 7.513 7.513 7.699 -0.186 RESID 158 (P): HA 4.315 4.315 4.482 -0.167 RESID 158 (P): CA 63.737 63.737 62.573 1.164 RESID 158 (P): CB 32.388 32.388 32.483 -0.095 RESID 159 (N): N 114.595 114.595 116.106 -1.511 RESID 159 (N): HA 4.655 4.655 4.741 -0.086 RESID 159 (N): CA 51.711 51.711 52.619 -0.908 RESID 159 (N): CB 38.355 38.355 39.426 -1.071 RESID 159 (N): H 8.330 8.330 8.704 -0.374 RESID 160 (Q): N 113.853 113.853 114.427 -0.574 RESID 160 (Q): HA 4.479 4.479 4.467 0.012 RESID 160 (Q): CA 54.184 54.184 54.108 0.076 RESID 160 (Q): CB 34.167 34.167 31.605 2.562 RESID 160 (Q): H 7.193 7.193 7.632 -0.439 RESID 161 (V): N 113.073 113.073 113.474 -0.401 RESID 161 (V): HA 4.872 4.872 4.153 0.719 RESID 161 (V): CA 58.974 58.974 59.171 -0.197 RESID 161 (V): CB 33.405 33.405 34.897 -1.492 RESID 161 (V): H 8.483 8.483 7.659 0.824 RESID 162 (Y): N 121.506 121.506 118.270 3.236 RESID 162 (Y): HA 5.497 5.497 5.301 0.196 RESID 162 (Y): CA 57.041 57.041 55.708 1.333 RESID 162 (Y): CB 42.147 42.147 40.239 1.908 RESID 162 (Y): H 8.442 8.442 8.112 0.330 RESID 163 (Y): N 111.147 111.147 118.502 -7.355 RESID 163 (Y): CA 56.213 56.213 54.900 1.313 RESID 163 (Y): CB 40.270 40.270 41.038 -0.768 RESID 163 (Y): H 8.533 8.533 8.865 -0.332 RESID 164 (R): N 121.055 121.055 121.344 -0.289 RESID 164 (R): HA 4.592 4.592 4.805 -0.213 RESID 164 (R): CA 53.140 53.140 53.651 -0.511 RESID 164 (R): CB 29.971 29.971 30.932 -0.961 RESID 164 (R): H 7.999 7.999 8.624 -0.625 RESID 165 (P): HA 4.490 4.490 4.600 -0.110 RESID 165 (P): CA 63.264 63.264 63.197 0.067 RESID 165 (P): CB 32.587 32.587 30.506 2.081 RESID 166 (M): N 120.703 120.703 120.671 0.032 RESID 166 (M): H 8.846 8.846 7.967 0.879 RESID 170 (S): HA 4.557 4.557 4.258 0.299 RESID 170 (S): CA 59.140 59.140 58.855 0.285 RESID 170 (S): CB 64.140 64.140 63.084 1.056 RESID 171 (N): HA 4.751 4.751 4.975 -0.224 RESID 171 (N): CA 52.388 52.388 51.778 0.610 RESID 171 (N): CB 39.935 39.935 40.092 -0.157 RESID 172 (Q): N 120.384 120.384 119.442 0.942 RESID 172 (Q): CA 59.367 59.367 60.315 -0.948 RESID 172 (Q): CB 29.065 29.065 28.811 0.254 RESID 172 (Q): H 8.644 8.644 8.837 -0.193 RESID 173 (N): N 116.790 116.790 116.730 0.060 RESID 173 (N): HA 4.222 4.222 4.383 -0.161 RESID 173 (N): CA 56.650 56.650 56.699 -0.049 RESID 173 (N): CB 37.912 37.912 37.855 0.057 RESID 173 (N): H 8.343 8.343 8.686 -0.343 RESID 174 (N): N 118.443 118.443 119.575 -1.132 RESID 174 (N): CA 56.013 56.013 56.185 -0.172 RESID 174 (N): H 8.573 8.573 7.684 0.889 RESID 175 (F): CA 60.988 60.988 61.244 -0.256 RESID 175 (F): CB 39.335 39.335 39.194 0.140 RESID 176 (V): N 120.397 120.397 120.054 0.343 RESID 176 (V): HA 3.482 3.482 3.512 -0.030 RESID 176 (V): CA 67.760 67.760 67.272 0.488 RESID 176 (V): CB 32.042 32.042 31.416 0.625 RESID 176 (V): H 8.872 8.872 8.027 0.845 RESID 177 (H): N 116.896 116.896 118.633 -1.737 RESID 177 (H): HA 4.267 4.267 4.567 -0.300 RESID 177 (H): CA 59.401 59.401 58.424 0.977 RESID 177 (H): CB 28.400 28.400 29.747 -1.347 RESID 177 (H): H 8.325 8.325 8.330 -0.005 RESID 178 (D): N 118.617 118.617 120.783 -2.166 RESID 178 (D): HA 4.507 4.507 4.334 0.173 RESID 178 (D): CA 57.373 57.373 57.911 -0.538 RESID 178 (D): CB 41.219 41.219 40.825 0.394 RESID 178 (D): H 7.690 7.690 8.121 -0.431 RESID 179 (C): N 119.193 119.193 117.661 1.532 RESID 179 (C): HA 4.714 4.714 4.534 0.180 RESID 179 (C): CA 58.690 58.690 62.369 -3.679 RESID 179 (C): CB 40.804 40.804 25.847 14.957 RESID 179 (C): H 8.014 8.014 7.544 0.470 RESID 180 (V): N 124.999 124.999 121.094 3.905 RESID 180 (V): HA 3.616 3.616 3.490 0.126 RESID 180 (V): CA 66.078 66.078 67.345 -1.267 RESID 180 (V): CB 31.912 31.912 31.380 0.532 RESID 180 (V): H 9.061 9.061 7.396 1.665 RESID 181 (N): N 116.182 116.182 117.530 -1.348 RESID 181 (N): HA 4.280 4.280 4.266 0.014 RESID 181 (N): CA 56.556 56.556 56.423 0.133 RESID 181 (N): CB 38.908 38.908 38.454 0.454 RESID 181 (N): H 7.596 7.596 8.034 -0.438 RESID 182 (I): N 118.815 118.815 119.674 -0.859 RESID 182 (I): HA 3.714 3.714 3.701 0.013 RESID 182 (I): CA 62.304 62.304 64.279 -1.975 RESID 182 (I): CB 36.703 36.703 36.530 0.173 RESID 182 (I): H 8.678 8.678 8.307 0.371 RESID 183 (T): N 118.111 118.111 116.930 1.181 RESID 183 (T): HA 4.023 4.023 4.018 0.005 RESID 183 (T): CA 68.647 68.647 66.703 1.944 RESID 183 (T): CB 68.680 68.680 68.608 0.073 RESID 183 (T): H 8.106 8.106 7.800 0.306 RESID 184 (I): N 120.492 120.492 121.286 -0.794 RESID 184 (I): HA 3.664 3.664 3.765 -0.101 RESID 184 (I): CA 65.418 65.418 63.760 1.658 RESID 184 (I): CB 36.531 36.531 36.609 -0.078 RESID 184 (I): H 8.430 8.430 8.501 -0.071 RESID 185 (K): N 123.000 123.000 120.139 2.861 RESID 185 (K): CA 60.147 60.147 58.389 1.758 RESID 185 (K): CB 32.429 32.429 32.080 0.349 RESID 185 (K): H 8.008 8.008 8.071 -0.063 RESID 186 (Q): N 116.514 116.514 117.779 -1.265 RESID 186 (Q): HA 3.995 3.995 4.047 -0.052 RESID 186 (Q): CA 57.741 57.741 58.015 -0.274 RESID 186 (Q): CB 28.187 28.187 28.327 -0.140 RESID 186 (Q): H 8.353 8.353 8.182 0.171 RESID 187 (H): N 117.714 117.714 119.657 -1.943 RESID 187 (H): HA 4.593 4.593 4.355 0.238 RESID 187 (H): CA 58.904 58.904 59.039 -0.136 RESID 187 (H): CB 31.026 31.026 30.499 0.527 RESID 187 (H): H 8.131 8.131 7.855 0.276 RESID 188 (T): N 112.803 112.803 114.140 -1.337 RESID 188 (T): HA 4.179 4.179 3.876 0.303 RESID 188 (T): CA 65.160 65.160 66.406 -1.246 RESID 188 (T): CB 69.167 69.167 68.284 0.883 RESID 188 (T): H 8.208 8.208 7.786 0.422 RESID 189 (V): N 122.231 122.231 121.950 0.281 RESID 189 (V): HA 3.983 3.983 3.604 0.379 RESID 189 (V): CA 65.189 65.189 66.468 -1.279 RESID 189 (V): CB 31.981 31.981 31.067 0.915 RESID 189 (V): H 7.961 7.961 7.380 0.581 RESID 190 (T): N 115.336 115.336 115.216 0.120 RESID 190 (T): HA 4.206 4.206 3.988 0.218 RESID 190 (T): CA 64.314 64.314 66.739 -2.425 RESID 190 (T): CB 69.159 69.159 68.242 0.917 RESID 190 (T): H 8.064 8.064 7.685 0.379 RESID 191 (T): N 114.576 114.576 115.330 -0.754 RESID 191 (T): HA 4.170 4.170 4.205 -0.035 RESID 191 (T): CA 64.189 64.189 65.255 -1.066 RESID 191 (T): CB 69.009 69.009 69.033 -0.024 RESID 191 (T): H 7.996 7.996 7.498 0.498 RESID 192 (T): N 116.916 116.916 118.761 -1.845 RESID 192 (T): HA 4.359 4.359 4.169 0.190 RESID 192 (T): CA 64.201 64.201 66.975 -2.774 RESID 192 (T): CB 69.159 69.159 68.700 0.459 RESID 192 (T): H 8.139 8.139 8.486 -0.347 RESID 193 (T): N 115.788 115.788 116.858 -1.070 RESID 193 (T): HA 4.217 4.217 4.239 -0.022 RESID 193 (T): CA 63.839 63.839 65.104 -1.265 RESID 193 (T): CB 69.002 69.002 68.733 0.269 RESID 193 (T): H 7.843 7.843 7.699 0.144 RESID 194 (K): N 120.872 120.872 119.395 1.477 RESID 194 (K): HA 4.339 4.339 4.508 -0.169 RESID 194 (K): CA 56.454 56.454 55.632 0.822 RESID 194 (K): CB 32.636 32.636 33.211 -0.575 RESID 194 (K): H 7.739 7.739 7.562 0.177 RESID 195 (G): N 108.815 108.815 109.454 -0.639 RESID 195 (G): CA 45.511 45.511 44.980 0.531 RESID 195 (G): H 8.041 8.041 7.594 0.447 RESID 196 (E): N 120.018 120.018 120.395 -0.377 RESID 196 (E): HA 4.209 4.209 4.063 0.146 RESID 196 (E): CA 55.742 55.742 56.674 -0.932 RESID 196 (E): CB 30.673 30.673 30.635 0.038 RESID 196 (E): H 7.605 7.605 8.070 -0.465 RESID 197 (N): N 119.624 119.624 123.349 -3.725 RESID 197 (N): HA 4.621 4.621 4.688 -0.067 RESID 197 (N): CA 52.828 52.828 53.258 -0.430 RESID 197 (N): CB 40.491 40.491 39.693 0.798 RESID 197 (N): H 8.389 8.389 8.675 -0.286 RESID 198 (F): N 121.886 121.886 120.220 1.666 RESID 198 (F): HA 5.266 5.266 5.048 0.218 RESID 198 (F): CA 56.827 56.827 57.020 -0.193 RESID 198 (F): CB 40.098 40.098 40.771 -0.673 RESID 198 (F): H 8.604 8.604 7.638 0.966 RESID 199 (T): N 116.137 116.137 112.396 3.741 RESID 199 (T): HA 4.604 4.604 4.637 -0.033 RESID 199 (T): CA 60.455 60.455 60.262 0.193 RESID 199 (T): CB 72.222 72.222 71.504 0.718 RESID 199 (T): H 9.532 9.532 9.703 -0.171 RESID 200 (E): N 119.964 119.964 121.105 -1.141 RESID 200 (E): HA 4.051 4.051 4.280 -0.229 RESID 200 (E): CA 59.877 59.877 60.055 -0.178 RESID 200 (E): CB 28.787 28.787 29.093 -0.306 RESID 200 (E): H 9.094 9.094 9.091 0.003 RESID 201 (T): N 116.175 116.175 116.315 -0.140 RESID 201 (T): HA 3.777 3.777 4.085 -0.308 RESID 201 (T): CA 66.979 66.979 66.371 0.608 RESID 201 (T): CB 68.609 68.609 68.445 0.164 RESID 201 (T): H 7.908 7.908 8.263 -0.355 RESID 202 (D): N 119.979 119.979 122.901 -2.922 RESID 202 (D): HA 4.606 4.606 4.799 -0.193 RESID 202 (D): CA 58.057 58.057 58.096 -0.039 RESID 202 (D): CB 41.747 41.747 40.952 0.795 RESID 202 (D): H 7.440 7.440 7.758 -0.318 RESID 203 (V): N 119.217 119.217 119.608 -0.391 RESID 203 (V): HA 3.235 3.235 3.509 -0.274 RESID 203 (V): CA 67.951 67.951 66.373 1.578 RESID 203 (V): CB 31.269 31.269 31.499 -0.230 RESID 203 (V): H 8.181 8.181 7.732 0.449 RESID 204 (K): N 119.368 119.368 119.959 -0.591 RESID 204 (K): HA 4.053 4.053 4.056 -0.003 RESID 204 (K): CA 59.526 59.526 59.469 0.057 RESID 204 (K): CB 32.165 32.165 32.291 -0.126 RESID 204 (K): H 7.766 7.766 7.853 -0.087 RESID 205 (M): N 118.449 118.449 119.373 -0.924 RESID 205 (M): HA 4.212 4.212 4.362 -0.150 RESID 205 (M): CA 59.932 59.932 57.829 2.103 RESID 205 (M): CB 33.078 33.078 32.460 0.618 RESID 205 (M): H 8.208 8.208 8.476 -0.268 RESID 206 (M): N 118.457 118.457 115.746 2.711 RESID 206 (M): HA 3.628 3.628 3.876 -0.248 RESID 206 (M): CA 60.147 60.147 58.572 1.575 RESID 206 (M): CB 32.777 32.777 31.309 1.468 RESID 206 (M): H 8.731 8.731 8.113 0.618 RESID 207 (E): N 119.394 119.394 121.446 -2.052 RESID 207 (E): HA 3.672 3.672 3.935 -0.263 RESID 207 (E): CA 60.742 60.742 59.273 1.469 RESID 207 (E): CB 28.448 28.448 29.751 -1.303 RESID 207 (E): H 8.650 8.650 8.277 0.373 RESID 208 (R): N 117.131 117.131 120.060 -2.929 RESID 208 (R): HA 4.163 4.163 4.092 0.071 RESID 208 (R): CA 58.283 58.283 58.669 -0.386 RESID 208 (R): CB 30.101 30.101 30.003 0.098 RESID 208 (R): H 7.205 7.205 8.297 -1.092 RESID 209 (M): N 120.120 120.120 116.252 3.868 RESID 209 (M): HA 3.852 3.852 4.146 -0.294 RESID 209 (M): CA 59.571 59.571 59.164 0.407 RESID 209 (M): CB 32.042 32.042 32.448 -0.406 RESID 209 (M): H 8.377 8.377 8.033 0.344 RESID 210 (V): N 119.588 119.588 116.743 2.845 RESID 210 (V): HA 3.687 3.687 3.717 -0.030 RESID 210 (V): CA 66.016 66.016 65.099 0.917 RESID 210 (V): CB 31.497 31.497 30.649 0.848 RESID 210 (V): H 9.566 9.566 7.452 2.114 RESID 211 (E): N 121.174 121.174 120.773 0.401 RESID 211 (E): HA 3.566 3.566 4.000 -0.434 RESID 211 (E): CA 61.072 61.072 59.442 1.630 RESID 211 (E): CB 28.921 28.921 29.521 -0.600 RESID 211 (E): H 7.856 7.856 8.447 -0.591 RESID 212 (Q): N 114.809 114.809 118.412 -3.603 RESID 212 (Q): HA 3.964 3.964 4.074 -0.110 RESID 212 (Q): CA 58.927 58.927 58.002 0.924 RESID 212 (Q): CB 27.583 27.583 28.233 -0.650 RESID 212 (Q): H 7.004 7.004 7.921 -0.917 RESID 213 (M): N 119.613 119.613 119.953 -0.340 RESID 213 (M): HA 4.146 4.146 4.097 0.049 RESID 213 (M): CA 59.842 59.842 59.108 0.733 RESID 213 (M): CB 31.911 31.911 31.565 0.346 RESID 213 (M): H 8.015 8.015 8.146 -0.131 RESID 214 (C): N 119.258 119.258 117.423 1.835 RESID 214 (C): HA 4.259 4.259 4.190 0.069 RESID 214 (C): CA 60.011 60.011 62.796 -2.785 RESID 214 (C): CB 42.063 42.063 25.707 16.356 RESID 214 (C): H 9.279 9.279 7.787 1.492 RESID 215 (I): N 123.891 123.891 121.047 2.844 RESID 215 (I): HA 3.546 3.546 3.637 -0.091 RESID 215 (I): CA 66.428 66.428 65.638 0.790 RESID 215 (I): CB 37.814 37.814 37.515 0.299 RESID 215 (I): H 8.195 8.195 7.680 0.515 RESID 216 (T): N 118.815 118.815 116.361 2.454 RESID 216 (T): HA 3.918 3.918 4.011 -0.093 RESID 216 (T): CA 67.400 67.400 67.067 0.333 RESID 216 (T): CB 69.608 69.608 68.464 1.144 RESID 216 (T): H 8.091 8.091 8.609 -0.518 RESID 217 (Q): N 122.330 122.330 122.215 0.115 RESID 217 (Q): HA 3.625 3.625 4.093 -0.468 RESID 217 (Q): CA 58.622 58.622 58.368 0.254 RESID 217 (Q): CB 28.134 28.134 27.943 0.191 RESID 217 (Q): H 8.742 8.742 8.389 0.353 RESID 218 (Y): N 121.548 121.548 121.392 0.156 RESID 218 (Y): HA 4.532 4.532 4.014 0.518 RESID 218 (Y): CA 61.976 61.976 62.076 -0.100 RESID 218 (Y): CB 37.912 37.912 38.422 -0.510 RESID 218 (Y): H 8.565 8.565 8.656 -0.091 RESID 219 (E): N 120.789 120.789 117.832 2.957 RESID 219 (E): HA 3.746 3.746 4.076 -0.330 RESID 219 (E): CA 59.356 59.356 59.803 -0.447 RESID 219 (E): CB 28.324 28.324 29.091 -0.767 RESID 219 (E): H 8.273 8.273 7.979 0.294 RESID 220 (R): N 119.196 119.196 119.038 0.158 RESID 220 (R): HA 3.960 3.960 4.291 -0.331 RESID 220 (R): CA 59.266 59.266 59.280 -0.014 RESID 220 (R): CB 30.337 30.337 30.256 0.081 RESID 220 (R): H 7.953 7.953 8.243 -0.290 RESID 221 (E): N 118.869 118.869 119.044 -0.175 RESID 221 (E): HA 4.008 4.008 4.114 -0.106 RESID 221 (E): CA 57.967 57.967 58.924 -0.957 RESID 221 (E): CB 29.708 29.708 28.896 0.812 RESID 221 (E): H 8.319 8.319 8.614 -0.295 RESID 222 (S): N 115.760 115.760 114.015 1.745 RESID 222 (S): HA 3.902 3.902 4.256 -0.354 RESID 222 (S): CA 61.231 61.231 61.483 -0.252 RESID 222 (S): CB 62.761 62.761 63.237 -0.476 RESID 222 (S): H 8.364 8.364 7.402 0.962 RESID 223 (Q): N 120.369 120.369 121.005 -0.636 RESID 223 (Q): HA 4.099 4.099 4.344 -0.245 RESID 223 (Q): CA 58.114 58.114 58.418 -0.304 RESID 223 (Q): CB 28.370 28.370 28.438 -0.068 RESID 223 (Q): H 7.604 7.604 8.208 -0.604 RESID 224 (A): N 120.824 120.824 121.822 -0.998 RESID 224 (A): HA 4.152 4.152 4.167 -0.015 RESID 224 (A): CA 54.154 54.154 53.498 0.656 RESID 224 (A): CB 18.645 18.645 18.213 0.432 RESID 224 (A): H 7.505 7.505 7.884 -0.379 RESID 225 (Y): N 119.164 119.164 117.879 1.285 RESID 225 (Y): HA 4.172 4.172 4.126 0.046 RESID 225 (Y): CA 60.252 60.252 60.269 -0.017 RESID 225 (Y): CB 38.994 38.994 38.617 0.376 RESID 225 (Y): H 7.990 7.990 7.358 0.632 RESID 226 (Y): N 118.218 118.218 118.759 -0.541 RESID 226 (Y): HA 4.355 4.355 4.379 -0.024 RESID 226 (Y): CA 59.120 59.120 57.677 1.443 RESID 226 (Y): CB 38.207 38.207 38.593 -0.386 RESID 226 (Y): H 7.897 7.897 7.493 0.404 RESID 227 (Q): N 119.608 119.608 124.041 -4.433 RESID 227 (Q): HA 4.213 4.213 4.374 -0.161 RESID 227 (Q): CA 56.350 56.350 56.611 -0.261 RESID 227 (Q): CB 28.912 28.912 29.028 -0.116 RESID 227 (Q): H 7.847 7.847 8.632 -0.785 RESID 228 (R): N 120.799 120.799 121.644 -0.845 RESID 228 (R): HA 4.244 4.244 3.818 0.426 RESID 228 (R): CA 56.793 56.793 57.734 -0.941 RESID 228 (R): CB 30.731 30.731 29.076 1.655 RESID 228 (R): H 7.947 7.947 9.042 -1.095 RESID 229 (G): N 109.550 109.550 106.149 3.401 RESID 229 (G): CA 45.296 45.296 44.760 0.537 RESID 229 (G): H 8.244 8.244 8.382 -0.138 RESID 230 (S): N 115.760 115.760 117.559 -1.799 RESID 230 (S): HA 4.471 4.471 4.898 -0.427 RESID 230 (S): CA 58.249 58.249 57.484 0.765 RESID 230 (S): CB 64.256 64.256 64.183 0.072 RESID 230 (S): H 8.117 8.117 8.043 0.074 N HA C CA CB H RESID 122 (V): -2.432 -0.026 ----- -0.898 0.749 -0.374 RESID 123 (G): -1.082 ----- ----- -0.095 ----- -0.340 RESID 124 (G): -1.832 ----- ----- 0.443 ----- -0.119 RESID 125 (L): 1.643 0.273 ----- -0.164 1.325 0.199 RESID 126 (G): 1.069 ----- ----- 1.326 ----- -0.508 RESID 127 (G): -0.296 ----- ----- 0.425 ----- 0.623 RESID 128 (Y): -1.672 -0.290 ----- 1.607 -1.027 -0.042 RESID 129 (M): -0.053 -0.159 ----- -0.279 0.269 -0.024 RESID 130 (L): -2.645 -0.335 ----- 0.024 -0.834 -0.472 RESID 131 (G): 1.312 ----- ----- 0.057 ----- 0.408 RESID 132 (S): -3.040 -0.023 ----- -0.219 1.175 -0.250 RESID 133 (A): 4.289 0.165 ----- 0.444 -0.512 1.174 RESID 134 (M): 1.132 -0.096 ----- -0.323 2.006 0.383 RESID 135 (S): -3.248 -0.004 ----- -1.016 0.181 -0.223 RESID 136 (R): 7.841 ----- ----- 1.254 ----- 0.870 RESID 137 (P): ----- -0.164 ----- -0.603 0.227 ----- RESID 138 (I): -2.755 -0.609 ----- 1.973 -4.908 0.514 RESID 139 (I): 2.402 -0.377 ----- -1.490 -0.672 -2.281 RESID 140 (H): -5.088 -0.260 ----- -1.217 -1.749 -0.376 RESID 141 (F): -0.478 -0.166 ----- 0.529 1.096 1.116 RESID 142 (G): 2.630 ----- ----- 0.759 ----- 1.430 RESID 143 (S): -6.666 0.156 ----- -1.468 1.910 -0.727 RESID 144 (D): -4.223 0.021 ----- 0.145 -0.409 -0.204 RESID 145 (Y): -0.981 0.058 ----- -0.195 -0.600 0.298 RESID 146 (E): 0.487 -0.446 ----- -0.219 1.018 -0.467 RESID 147 (D): -0.582 -0.063 ----- 1.540 -0.444 0.282 RESID 148 (R): -0.224 -0.146 ----- 1.275 0.129 -0.115 RESID 149 (Y): 1.237 -0.193 ----- 0.463 -0.234 -0.008 RESID 150 (Y): 1.020 -0.099 ----- 1.460 -0.465 0.506 RESID 151 (R): 0.966 -0.063 ----- 1.897 0.595 0.414 RESID 152 (E): 0.543 -0.033 ----- 0.354 0.055 0.777 RESID 153 (N): -4.122 0.094 ----- -0.413 3.021 0.125 RESID 154 (M): 2.768 -0.670 ----- 1.018 -1.089 0.350 RESID 155 (H): -0.772 -0.185 ----- -0.670 -2.676 0.402 RESID 156 (R): 1.897 -0.301 ----- -0.305 -0.954 0.093 RESID 157 (Y): 0.937 0.429 ----- -3.184 -1.956 -0.186 RESID 158 (P): ----- -0.167 ----- 1.164 -0.095 ----- RESID 159 (N): -1.511 -0.086 ----- -0.908 -1.071 -0.374 RESID 160 (Q): -0.574 0.012 ----- 0.076 2.562 -0.439 RESID 161 (V): -0.401 0.719 ----- -0.197 -1.492 0.824 RESID 162 (Y): 3.236 0.196 ----- 1.333 1.908 0.330 RESID 163 (Y): -7.355 ----- ----- 1.313 -0.768 -0.332 RESID 164 (R): -0.289 -0.213 ----- -0.511 -0.961 -0.625 RESID 165 (P): ----- -0.110 ----- 0.067 2.081 ----- RESID 166 (M): 0.032 ----- ----- ----- ----- 0.879 RESID 170 (S): ----- 0.299 ----- 0.285 1.056 ----- RESID 171 (N): ----- -0.224 ----- 0.610 -0.157 ----- RESID 172 (Q): 0.942 ----- ----- -0.948 0.254 -0.193 RESID 173 (N): 0.060 -0.161 ----- -0.049 0.057 -0.343 RESID 174 (N): -1.132 ----- ----- -0.172 ----- 0.889 RESID 175 (F): ----- ----- ----- -0.256 0.140 ----- RESID 176 (V): 0.343 -0.030 ----- 0.488 0.625 0.845 RESID 177 (H): -1.737 -0.300 ----- 0.977 -1.347 -0.005 RESID 178 (D): -2.166 0.173 ----- -0.538 0.394 -0.431 RESID 179 (C): 1.532 0.180 ----- -3.679 14.957 0.470 RESID 180 (V): 3.905 0.126 ----- -1.267 0.532 1.665 RESID 181 (N): -1.348 0.014 ----- 0.133 0.454 -0.438 RESID 182 (I): -0.859 0.013 ----- -1.975 0.173 0.371 RESID 183 (T): 1.181 0.005 ----- 1.944 0.073 0.306 RESID 184 (I): -0.794 -0.101 ----- 1.658 -0.078 -0.071 RESID 185 (K): 2.861 ----- ----- 1.758 0.349 -0.063 RESID 186 (Q): -1.265 -0.052 ----- -0.274 -0.140 0.171 RESID 187 (H): -1.943 0.238 ----- -0.136 0.527 0.276 RESID 188 (T): -1.337 0.303 ----- -1.246 0.883 0.422 RESID 189 (V): 0.281 0.379 ----- -1.279 0.915 0.581 RESID 190 (T): 0.120 0.218 ----- -2.425 0.917 0.379 RESID 191 (T): -0.754 -0.035 ----- -1.066 -0.024 0.498 RESID 192 (T): -1.845 0.190 ----- -2.774 0.459 -0.347 RESID 193 (T): -1.070 -0.022 ----- -1.265 0.269 0.144 RESID 194 (K): 1.477 -0.169 ----- 0.822 -0.575 0.177 RESID 195 (G): -0.639 ----- ----- 0.531 ----- 0.447 RESID 196 (E): -0.377 0.146 ----- -0.932 0.038 -0.465 RESID 197 (N): -3.725 -0.067 ----- -0.430 0.798 -0.286 RESID 198 (F): 1.666 0.218 ----- -0.193 -0.673 0.966 RESID 199 (T): 3.741 -0.033 ----- 0.193 0.718 -0.171 RESID 200 (E): -1.141 -0.229 ----- -0.178 -0.306 0.003 RESID 201 (T): -0.140 -0.308 ----- 0.608 0.164 -0.355 RESID 202 (D): -2.922 -0.193 ----- -0.039 0.795 -0.318 RESID 203 (V): -0.391 -0.274 ----- 1.578 -0.230 0.449 RESID 204 (K): -0.591 -0.003 ----- 0.057 -0.126 -0.087 RESID 205 (M): -0.924 -0.150 ----- 2.103 0.618 -0.268 RESID 206 (M): 2.711 -0.248 ----- 1.575 1.468 0.618 RESID 207 (E): -2.052 -0.263 ----- 1.469 -1.303 0.373 RESID 208 (R): -2.929 0.071 ----- -0.386 0.098 -1.092 RESID 209 (M): 3.868 -0.294 ----- 0.407 -0.406 0.344 RESID 210 (V): 2.845 -0.030 ----- 0.917 0.848 2.114 RESID 211 (E): 0.401 -0.434 ----- 1.630 -0.600 -0.591 RESID 212 (Q): -3.603 -0.110 ----- 0.924 -0.650 -0.917 RESID 213 (M): -0.340 0.049 ----- 0.733 0.346 -0.131 RESID 214 (C): 1.835 0.069 ----- -2.785 16.356 1.492 RESID 215 (I): 2.844 -0.091 ----- 0.790 0.299 0.515 RESID 216 (T): 2.454 -0.093 ----- 0.333 1.144 -0.518 RESID 217 (Q): 0.115 -0.468 ----- 0.254 0.191 0.353 RESID 218 (Y): 0.156 0.518 ----- -0.100 -0.510 -0.091 RESID 219 (E): 2.957 -0.330 ----- -0.447 -0.767 0.294 RESID 220 (R): 0.158 -0.331 ----- -0.014 0.081 -0.290 RESID 221 (E): -0.175 -0.106 ----- -0.957 0.812 -0.295 RESID 222 (S): 1.745 -0.354 ----- -0.252 -0.476 0.962 RESID 223 (Q): -0.636 -0.245 ----- -0.304 -0.068 -0.604 RESID 224 (A): -0.998 -0.015 ----- 0.656 0.432 -0.379 RESID 225 (Y): 1.285 0.046 ----- -0.017 0.376 0.632 RESID 226 (Y): -0.541 -0.024 ----- 1.443 -0.386 0.404 RESID 227 (Q): -4.433 -0.161 ----- -0.261 -0.116 -0.785 RESID 228 (R): -0.845 0.426 ----- -0.941 1.655 -1.095 RESID 229 (G): 3.401 ----- ----- 0.537 ----- -0.138 RESID 230 (S): -1.799 -0.427 ----- 0.765 0.072 0.074 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 101 Average Difference: 0.203 +/- 2.376 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 108 Average Difference: 0.050 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 106 Average Difference: -0.048 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 2.505 ppm Count: 96 Average Difference: -0.389 +/- 2.487 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 101 Average Difference: -0.095 +/- 0.628 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 123.401 -3.777 RESID 121 (V): HA 4.111 4.111 4.467 -0.356 RESID 121 (V): CA 62.163 62.163 61.750 0.413 RESID 121 (V): CB 32.473 32.473 34.637 -2.164 RESID 121 (V): H 8.091 8.091 8.181 -0.090 RESID 122 (V): N 124.582 124.582 126.782 -2.200 RESID 122 (V): HA 4.070 4.070 4.106 -0.036 RESID 122 (V): CA 62.427 62.427 63.205 -0.778 RESID 122 (V): CB 32.655 32.655 31.711 0.944 RESID 122 (V): H 8.224 8.224 8.536 -0.312 RESID 123 (G): N 113.420 113.420 114.713 -1.293 RESID 123 (G): CA 45.376 45.376 44.950 0.426 RESID 123 (G): H 8.528 8.528 9.004 -0.476 RESID 124 (G): N 108.438 108.438 110.832 -2.394 RESID 124 (G): CA 45.342 45.342 45.622 -0.280 RESID 124 (G): H 8.228 8.228 8.511 -0.283 RESID 125 (L): N 121.917 121.917 124.962 -3.045 RESID 125 (L): HA 4.344 4.344 4.681 -0.337 RESID 125 (L): CA 54.900 54.900 54.571 0.329 RESID 125 (L): CB 42.609 42.609 41.213 1.396 RESID 125 (L): H 8.171 8.171 7.782 0.389 RESID 126 (G): N 109.965 109.965 111.452 -1.487 RESID 126 (G): CA 46.197 46.197 45.179 1.018 RESID 126 (G): H 8.468 8.468 8.027 0.441 RESID 127 (G): N 108.830 108.830 109.705 -0.875 RESID 127 (G): CA 45.163 45.163 44.612 0.551 RESID 127 (G): H 8.282 8.282 8.594 -0.312 RESID 128 (Y): N 117.667 117.667 118.608 -0.941 RESID 128 (Y): HA 4.468 4.468 4.501 -0.033 RESID 128 (Y): CA 58.046 58.046 57.092 0.954 RESID 128 (Y): CB 40.257 40.257 40.466 -0.209 RESID 128 (Y): H 7.700 7.700 7.783 -0.083 RESID 129 (M): N 120.799 120.799 122.616 -1.817 RESID 129 (M): HA 4.501 4.501 4.724 -0.223 RESID 129 (M): CA 53.699 53.699 53.667 0.032 RESID 129 (M): CB 34.459 34.459 34.004 0.455 RESID 129 (M): H 8.984 8.984 8.721 0.263 RESID 130 (L): N 121.559 121.559 129.003 -7.444 RESID 130 (L): HA 4.460 4.460 4.778 -0.318 RESID 130 (L): CA 53.104 53.104 54.025 -0.921 RESID 130 (L): CB 43.706 43.706 43.227 0.479 RESID 130 (L): H 8.037 8.037 8.688 -0.651 RESID 131 (G): N 114.981 114.981 114.135 0.846 RESID 131 (G): CA 44.810 44.810 45.677 -0.867 RESID 131 (G): H 9.293 9.293 8.632 0.661 RESID 132 (S): N 113.682 113.682 118.649 -4.967 RESID 132 (S): HA 4.391 4.391 4.209 0.182 RESID 132 (S): CA 58.520 58.520 59.575 -1.056 RESID 132 (S): CB 64.166 64.166 63.241 0.925 RESID 132 (S): H 8.348 8.348 8.409 -0.061 RESID 133 (A): N 125.770 125.770 127.983 -2.213 RESID 133 (A): HA 4.384 4.384 5.144 -0.760 RESID 133 (A): CA 52.931 52.931 50.305 2.626 RESID 133 (A): CB 18.465 18.465 23.041 -4.576 RESID 133 (A): H 8.755 8.755 8.140 0.615 RESID 134 (M): N 120.750 120.750 119.391 1.359 RESID 134 (M): HA 4.734 4.734 4.847 -0.113 RESID 134 (M): CA 53.845 53.845 54.792 -0.947 RESID 134 (M): CB 37.222 37.222 35.357 1.865 RESID 134 (M): H 8.676 8.676 8.187 0.489 RESID 135 (S): N 116.137 116.137 119.308 -3.171 RESID 135 (S): HA 4.309 4.309 4.390 -0.081 RESID 135 (S): CA 59.074 59.074 60.381 -1.307 RESID 135 (S): CB 63.575 63.575 63.642 -0.068 RESID 135 (S): H 8.416 8.416 8.646 -0.230 RESID 136 (R): N 126.711 126.711 120.743 5.968 RESID 136 (R): CA 54.895 54.895 53.528 1.367 RESID 136 (R): H 8.580 8.580 7.883 0.697 RESID 137 (P): HA 4.413 4.413 4.582 -0.169 RESID 137 (P): CA 62.145 62.145 62.542 -0.397 RESID 137 (P): CB 32.271 32.271 32.059 0.213 RESID 138 (I): N 122.330 122.330 124.618 -2.288 RESID 138 (I): HA 4.139 4.139 4.520 -0.381 RESID 138 (I): CA 60.892 60.892 58.762 2.130 RESID 138 (I): CB 36.300 36.300 40.546 -4.246 RESID 138 (I): H 8.670 8.670 8.150 0.520 RESID 139 (I): N 126.938 126.938 126.440 0.498 RESID 139 (I): HA 3.890 3.890 4.221 -0.331 RESID 139 (I): CA 58.520 58.520 60.094 -1.574 RESID 139 (I): CB 38.829 38.829 39.597 -0.768 RESID 139 (I): H 6.219 6.219 8.539 -2.320 RESID 140 (H): N 121.930 121.930 126.184 -4.254 RESID 140 (H): HA 4.935 4.935 4.796 0.139 RESID 140 (H): CA 54.082 54.082 55.606 -1.524 RESID 140 (H): CB 29.585 29.585 31.475 -1.890 RESID 140 (H): H 8.180 8.180 8.433 -0.253 RESID 141 (F): N 124.229 124.229 124.652 -0.423 RESID 141 (F): HA 4.302 4.302 4.414 -0.112 RESID 141 (F): CA 59.367 59.367 59.362 0.005 RESID 141 (F): CB 41.594 41.594 40.020 1.574 RESID 141 (F): H 10.365 10.365 8.631 1.734 RESID 142 (G): N 108.824 108.824 103.466 5.358 RESID 142 (G): CA 45.714 45.714 45.004 0.710 RESID 142 (G): H 8.965 8.965 7.849 1.116 RESID 143 (S): N 111.850 111.850 116.597 -4.747 RESID 143 (S): HA 4.770 4.770 4.840 -0.070 RESID 143 (S): CA 56.657 56.657 57.374 -0.717 RESID 143 (S): CB 66.165 66.165 65.998 0.167 RESID 143 (S): H 7.257 7.257 8.670 -1.413 RESID 144 (D): N 124.733 124.733 123.850 0.883 RESID 144 (D): HA 4.470 4.470 4.504 -0.034 RESID 144 (D): CA 57.549 57.549 56.658 0.891 RESID 144 (D): CB 40.505 40.505 40.864 -0.359 RESID 144 (D): H 9.003 9.003 9.100 -0.097 RESID 145 (Y): N 118.819 118.819 119.943 -1.124 RESID 145 (Y): HA 4.168 4.168 4.113 0.055 RESID 145 (Y): CA 61.468 61.468 61.800 -0.332 RESID 145 (Y): CB 37.912 37.912 38.455 -0.543 RESID 145 (Y): H 8.534 8.534 8.361 0.173 RESID 146 (E): N 119.247 119.247 117.883 1.364 RESID 146 (E): HA 3.565 3.565 4.005 -0.440 RESID 146 (E): CA 59.808 59.808 59.986 -0.178 RESID 146 (E): CB 30.059 30.059 29.183 0.876 RESID 146 (E): H 7.675 7.675 8.358 -0.683 RESID 147 (D): N 119.643 119.643 121.323 -1.680 RESID 147 (D): HA 4.646 4.646 4.627 0.019 RESID 147 (D): CA 58.503 58.503 57.382 1.121 RESID 147 (D): CB 40.171 40.171 41.288 -1.117 RESID 147 (D): H 8.200 8.200 7.671 0.529 RESID 148 (R): N 120.244 120.244 119.973 0.271 RESID 148 (R): HA 4.000 4.000 4.008 -0.008 RESID 148 (R): CA 59.636 59.636 59.190 0.446 RESID 148 (R): CB 30.059 30.059 30.081 -0.022 RESID 148 (R): H 8.178 8.178 8.436 -0.258 RESID 149 (Y): N 121.408 121.408 119.712 1.696 RESID 149 (Y): HA 3.803 3.803 3.963 -0.160 RESID 149 (Y): CA 62.247 62.247 61.859 0.388 RESID 149 (Y): CB 38.118 38.118 38.361 -0.243 RESID 149 (Y): H 8.283 8.283 8.316 -0.033 RESID 150 (Y): N 120.797 120.797 119.029 1.768 RESID 150 (Y): HA 4.068 4.068 4.049 0.019 RESID 150 (Y): CA 63.117 63.117 61.353 1.764 RESID 150 (Y): CB 38.257 38.257 38.586 -0.328 RESID 150 (Y): H 8.948 8.948 8.194 0.754 RESID 151 (R): N 118.057 118.057 117.092 0.965 RESID 151 (R): HA 3.909 3.909 3.558 0.351 RESID 151 (R): CA 60.050 60.050 59.052 0.998 RESID 151 (R): CB 29.901 29.901 30.089 -0.188 RESID 151 (R): H 7.976 7.976 7.998 -0.022 RESID 152 (E): N 116.916 116.916 116.638 0.278 RESID 152 (E): HA 4.049 4.049 4.050 -0.001 RESID 152 (E): CA 58.125 58.125 58.246 -0.121 RESID 152 (E): CB 29.743 29.743 29.629 0.114 RESID 152 (E): H 8.162 8.162 7.830 0.332 RESID 153 (N): N 114.867 114.867 117.196 -2.329 RESID 153 (N): HA 4.231 4.231 4.434 -0.203 RESID 153 (N): CA 54.800 54.800 54.140 0.660 RESID 153 (N): CB 41.041 41.041 38.950 2.091 RESID 153 (N): H 7.602 7.602 7.218 0.384 RESID 154 (M): N 119.633 119.633 117.739 1.894 RESID 154 (M): HA 3.339 3.339 3.666 -0.327 RESID 154 (M): CA 59.333 59.333 58.464 0.869 RESID 154 (M): CB 30.533 30.533 31.380 -0.846 RESID 154 (M): H 8.105 8.105 7.708 0.397 RESID 155 (H): N 115.385 115.385 115.723 -0.338 RESID 155 (H): HA 4.088 4.088 4.352 -0.264 RESID 155 (H): CA 57.809 57.809 58.024 -0.215 RESID 155 (H): CB 27.373 27.373 29.533 -2.160 RESID 155 (H): H 8.026 8.026 7.831 0.195 RESID 156 (R): N 118.115 118.115 117.194 0.921 RESID 156 (R): HA 4.094 4.094 4.500 -0.406 RESID 156 (R): CA 56.183 56.183 56.233 -0.050 RESID 156 (R): CB 30.770 30.770 31.363 -0.593 RESID 156 (R): H 7.540 7.540 7.917 -0.377 RESID 157 (Y): N 121.930 121.930 120.203 1.727 RESID 157 (Y): HA 4.922 4.922 4.532 0.390 RESID 157 (Y): CA 52.388 52.388 54.138 -1.750 RESID 157 (Y): CB 35.150 35.150 37.448 -2.298 RESID 157 (Y): H 7.513 7.513 7.220 0.293 RESID 158 (P): HA 4.315 4.315 4.614 -0.299 RESID 158 (P): CA 63.737 63.737 62.670 1.067 RESID 158 (P): CB 32.388 32.388 32.724 -0.336 RESID 159 (N): N 114.595 114.595 115.746 -1.151 RESID 159 (N): HA 4.655 4.655 4.672 -0.017 RESID 159 (N): CA 51.711 51.711 53.812 -2.100 RESID 159 (N): CB 38.355 38.355 39.540 -1.185 RESID 159 (N): H 8.330 8.330 8.577 -0.247 RESID 160 (Q): N 113.853 113.853 115.920 -2.067 RESID 160 (Q): HA 4.479 4.479 5.182 -0.703 RESID 160 (Q): CA 54.184 54.184 54.583 -0.399 RESID 160 (Q): CB 34.167 34.167 32.627 1.540 RESID 160 (Q): H 7.193 7.193 7.385 -0.192 RESID 161 (V): N 113.073 113.073 113.234 -0.161 RESID 161 (V): HA 4.872 4.872 4.700 0.172 RESID 161 (V): CA 58.974 58.974 59.015 -0.041 RESID 161 (V): CB 33.405 33.405 34.687 -1.282 RESID 161 (V): H 8.483 8.483 8.725 -0.242 RESID 162 (Y): N 121.506 121.506 118.789 2.717 RESID 162 (Y): HA 5.497 5.497 5.270 0.227 RESID 162 (Y): CA 57.041 57.041 56.367 0.674 RESID 162 (Y): CB 42.147 42.147 39.944 2.203 RESID 162 (Y): H 8.442 8.442 8.621 -0.179 RESID 163 (Y): N 111.147 111.147 116.001 -4.854 RESID 163 (Y): CA 56.213 56.213 56.287 -0.074 RESID 163 (Y): CB 40.270 40.270 40.608 -0.337 RESID 163 (Y): H 8.533 8.533 9.033 -0.500 RESID 164 (R): N 121.055 121.055 119.800 1.255 RESID 164 (R): HA 4.592 4.592 4.822 -0.230 RESID 164 (R): CA 53.140 53.140 53.167 -0.027 RESID 164 (R): CB 29.971 29.971 32.703 -2.732 RESID 164 (R): H 7.999 7.999 8.839 -0.840 RESID 165 (P): HA 4.490 4.490 4.635 -0.145 RESID 165 (P): CA 63.264 63.264 63.415 -0.151 RESID 165 (P): CB 32.587 32.587 32.156 0.432 RESID 166 (M): N 120.703 120.703 122.676 -1.973 RESID 166 (M): H 8.846 8.846 8.030 0.816 RESID 170 (S): HA 4.557 4.557 4.355 0.202 RESID 170 (S): CA 59.140 59.140 57.865 1.275 RESID 170 (S): CB 64.140 64.140 63.659 0.481 RESID 171 (N): HA 4.751 4.751 4.471 0.280 RESID 171 (N): CA 52.388 52.388 53.877 -1.489 RESID 171 (N): CB 39.935 39.935 39.371 0.564 RESID 172 (Q): N 120.384 120.384 119.330 1.054 RESID 172 (Q): CA 59.367 59.367 57.600 1.766 RESID 172 (Q): CB 29.065 29.065 28.878 0.188 RESID 172 (Q): H 8.644 8.644 8.843 -0.199 RESID 173 (N): N 116.790 116.790 119.956 -3.166 RESID 173 (N): HA 4.222 4.222 4.401 -0.179 RESID 173 (N): CA 56.650 56.650 57.514 -0.864 RESID 173 (N): CB 37.912 37.912 37.929 -0.017 RESID 173 (N): H 8.343 8.343 8.760 -0.417 RESID 174 (N): N 118.443 118.443 118.710 -0.267 RESID 174 (N): CA 56.013 56.013 56.780 -0.767 RESID 174 (N): H 8.573 8.573 8.146 0.427 RESID 175 (F): CA 60.988 60.988 61.182 -0.195 RESID 175 (F): CB 39.335 39.335 39.151 0.184 RESID 176 (V): N 120.397 120.397 119.530 0.867 RESID 176 (V): HA 3.482 3.482 3.430 0.052 RESID 176 (V): CA 67.760 67.760 66.660 1.100 RESID 176 (V): CB 32.042 32.042 30.862 1.180 RESID 176 (V): H 8.872 8.872 8.689 0.183 RESID 177 (H): N 116.896 116.896 117.847 -0.951 RESID 177 (H): HA 4.267 4.267 4.251 0.016 RESID 177 (H): CA 59.401 59.401 60.063 -0.662 RESID 177 (H): CB 28.400 28.400 30.162 -1.762 RESID 177 (H): H 8.325 8.325 8.204 0.121 RESID 178 (D): N 118.617 118.617 120.700 -2.083 RESID 178 (D): HA 4.507 4.507 4.514 -0.007 RESID 178 (D): CA 57.373 57.373 57.261 0.112 RESID 178 (D): CB 41.219 41.219 40.792 0.427 RESID 178 (D): H 7.690 7.690 8.347 -0.657 RESID 179 (C): N 119.193 119.193 118.961 0.232 RESID 179 (C): HA 4.714 4.714 4.495 0.219 RESID 179 (C): CA 58.690 58.690 62.531 -3.841 RESID 179 (C): CB 40.804 40.804 25.882 14.922 RESID 179 (C): H 8.014 8.014 8.049 -0.035 RESID 180 (V): N 124.999 124.999 120.237 4.762 RESID 180 (V): HA 3.616 3.616 3.567 0.049 RESID 180 (V): CA 66.078 66.078 66.527 -0.449 RESID 180 (V): CB 31.912 31.912 30.662 1.250 RESID 180 (V): H 9.061 9.061 7.551 1.510 RESID 181 (N): N 116.182 116.182 118.756 -2.574 RESID 181 (N): HA 4.280 4.280 4.385 -0.105 RESID 181 (N): CA 56.556 56.556 56.304 0.252 RESID 181 (N): CB 38.908 38.908 38.360 0.548 RESID 181 (N): H 7.596 7.596 8.175 -0.579 RESID 182 (I): N 118.815 118.815 118.948 -0.133 RESID 182 (I): HA 3.714 3.714 3.785 -0.071 RESID 182 (I): CA 62.304 62.304 63.992 -1.688 RESID 182 (I): CB 36.703 36.703 36.829 -0.126 RESID 182 (I): H 8.678 8.678 8.585 0.093 RESID 183 (T): N 118.111 118.111 117.669 0.442 RESID 183 (T): HA 4.023 4.023 3.974 0.049 RESID 183 (T): CA 68.647 68.647 67.219 1.428 RESID 183 (T): CB 68.680 68.680 68.923 -0.243 RESID 183 (T): H 8.106 8.106 7.848 0.258 RESID 184 (I): N 120.492 120.492 121.063 -0.571 RESID 184 (I): HA 3.664 3.664 3.735 -0.071 RESID 184 (I): CA 65.418 65.418 63.504 1.914 RESID 184 (I): CB 36.531 36.531 36.579 -0.048 RESID 184 (I): H 8.430 8.430 8.616 -0.186 RESID 185 (K): N 123.000 123.000 121.053 1.947 RESID 185 (K): CA 60.147 60.147 59.449 0.698 RESID 185 (K): CB 32.429 32.429 32.056 0.373 RESID 185 (K): H 8.008 8.008 7.822 0.186 RESID 186 (Q): N 116.514 116.514 117.709 -1.195 RESID 186 (Q): HA 3.995 3.995 3.922 0.073 RESID 186 (Q): CA 57.741 57.741 58.709 -0.968 RESID 186 (Q): CB 28.187 28.187 28.645 -0.458 RESID 186 (Q): H 8.353 8.353 7.825 0.528 RESID 187 (H): N 117.714 117.714 118.054 -0.340 RESID 187 (H): HA 4.593 4.593 4.317 0.276 RESID 187 (H): CA 58.904 58.904 59.491 -0.587 RESID 187 (H): CB 31.026 31.026 30.250 0.776 RESID 187 (H): H 8.131 8.131 8.051 0.080 RESID 188 (T): N 112.803 112.803 113.521 -0.718 RESID 188 (T): HA 4.179 4.179 3.936 0.243 RESID 188 (T): CA 65.160 65.160 65.786 -0.626 RESID 188 (T): CB 69.167 69.167 68.409 0.758 RESID 188 (T): H 8.208 8.208 7.549 0.659 RESID 189 (V): N 122.231 122.231 122.521 -0.290 RESID 189 (V): HA 3.983 3.983 3.668 0.315 RESID 189 (V): CA 65.189 65.189 66.414 -1.225 RESID 189 (V): CB 31.981 31.981 31.269 0.712 RESID 189 (V): H 7.961 7.961 7.455 0.506 RESID 190 (T): N 115.336 115.336 116.066 -0.730 RESID 190 (T): HA 4.206 4.206 3.942 0.264 RESID 190 (T): CA 64.314 64.314 67.118 -2.804 RESID 190 (T): CB 69.159 69.159 68.263 0.896 RESID 190 (T): H 8.064 8.064 7.750 0.314 RESID 191 (T): N 114.576 114.576 114.724 -0.148 RESID 191 (T): HA 4.170 4.170 4.124 0.046 RESID 191 (T): CA 64.189 64.189 66.492 -2.303 RESID 191 (T): CB 69.009 69.009 68.470 0.539 RESID 191 (T): H 7.996 7.996 7.577 0.418 RESID 192 (T): N 116.916 116.916 119.223 -2.307 RESID 192 (T): HA 4.359 4.359 4.243 0.116 RESID 192 (T): CA 64.201 64.201 66.794 -2.594 RESID 192 (T): CB 69.159 69.159 68.331 0.828 RESID 192 (T): H 8.139 8.139 8.402 -0.263 RESID 193 (T): N 115.788 115.788 117.604 -1.816 RESID 193 (T): HA 4.217 4.217 4.141 0.076 RESID 193 (T): CA 63.839 63.839 65.469 -1.630 RESID 193 (T): CB 69.002 69.002 68.607 0.395 RESID 193 (T): H 7.843 7.843 8.161 -0.318 RESID 194 (K): N 120.872 120.872 119.083 1.789 RESID 194 (K): HA 4.339 4.339 4.392 -0.053 RESID 194 (K): CA 56.454 56.454 55.085 1.369 RESID 194 (K): CB 32.636 32.636 32.009 0.627 RESID 194 (K): H 7.739 7.739 7.445 0.294 RESID 195 (G): N 108.815 108.815 107.793 1.022 RESID 195 (G): CA 45.511 45.511 45.625 -0.114 RESID 195 (G): H 8.041 8.041 7.601 0.440 RESID 196 (E): N 120.018 120.018 119.894 0.124 RESID 196 (E): HA 4.209 4.209 4.590 -0.381 RESID 196 (E): CA 55.742 55.742 54.657 1.085 RESID 196 (E): CB 30.673 30.673 31.925 -1.252 RESID 196 (E): H 7.605 7.605 8.322 -0.717 RESID 197 (N): N 119.624 119.624 118.155 1.469 RESID 197 (N): HA 4.621 4.621 4.571 0.050 RESID 197 (N): CA 52.828 52.828 52.112 0.716 RESID 197 (N): CB 40.491 40.491 40.053 0.438 RESID 197 (N): H 8.389 8.389 8.424 -0.035 RESID 198 (F): N 121.886 121.886 118.092 3.794 RESID 198 (F): HA 5.266 5.266 5.113 0.153 RESID 198 (F): CA 56.827 56.827 57.011 -0.184 RESID 198 (F): CB 40.098 40.098 41.483 -1.385 RESID 198 (F): H 8.604 8.604 7.809 0.795 RESID 199 (T): N 116.137 116.137 112.589 3.548 RESID 199 (T): HA 4.604 4.604 4.783 -0.179 RESID 199 (T): CA 60.455 60.455 60.147 0.308 RESID 199 (T): CB 72.222 72.222 71.143 1.079 RESID 199 (T): H 9.532 9.532 9.662 -0.130 RESID 200 (E): N 119.964 119.964 119.889 0.075 RESID 200 (E): HA 4.051 4.051 4.212 -0.161 RESID 200 (E): CA 59.877 59.877 59.759 0.118 RESID 200 (E): CB 28.787 28.787 29.420 -0.633 RESID 200 (E): H 9.094 9.094 9.061 0.033 RESID 201 (T): N 116.175 116.175 116.233 -0.058 RESID 201 (T): HA 3.777 3.777 4.090 -0.313 RESID 201 (T): CA 66.979 66.979 66.617 0.362 RESID 201 (T): CB 68.609 68.609 68.156 0.453 RESID 201 (T): H 7.908 7.908 7.639 0.269 RESID 202 (D): N 119.979 119.979 122.953 -2.974 RESID 202 (D): HA 4.606 4.606 4.845 -0.239 RESID 202 (D): CA 58.057 58.057 57.949 0.108 RESID 202 (D): CB 41.747 41.747 40.786 0.961 RESID 202 (D): H 7.440 7.440 8.002 -0.562 RESID 203 (V): N 119.217 119.217 120.834 -1.617 RESID 203 (V): HA 3.235 3.235 3.488 -0.253 RESID 203 (V): CA 67.951 67.951 66.196 1.755 RESID 203 (V): CB 31.269 31.269 31.592 -0.323 RESID 203 (V): H 8.181 8.181 7.772 0.409 RESID 204 (K): N 119.368 119.368 120.166 -0.798 RESID 204 (K): HA 4.053 4.053 4.029 0.024 RESID 204 (K): CA 59.526 59.526 59.548 -0.022 RESID 204 (K): CB 32.165 32.165 32.412 -0.247 RESID 204 (K): H 7.766 7.766 7.977 -0.211 RESID 205 (M): N 118.449 118.449 118.549 -0.100 RESID 205 (M): HA 4.212 4.212 4.338 -0.126 RESID 205 (M): CA 59.932 59.932 58.204 1.728 RESID 205 (M): CB 33.078 33.078 32.532 0.546 RESID 205 (M): H 8.208 8.208 8.532 -0.324 RESID 206 (M): N 118.457 118.457 116.343 2.114 RESID 206 (M): HA 3.628 3.628 4.213 -0.585 RESID 206 (M): CA 60.147 60.147 58.954 1.193 RESID 206 (M): CB 32.777 32.777 31.373 1.404 RESID 206 (M): H 8.731 8.731 7.915 0.816 RESID 207 (E): N 119.394 119.394 121.632 -2.238 RESID 207 (E): HA 3.672 3.672 3.884 -0.212 RESID 207 (E): CA 60.742 60.742 59.401 1.341 RESID 207 (E): CB 28.448 28.448 29.774 -1.326 RESID 207 (E): H 8.650 8.650 8.599 0.051 RESID 208 (R): N 117.131 117.131 119.974 -2.843 RESID 208 (R): HA 4.163 4.163 4.075 0.088 RESID 208 (R): CA 58.283 58.283 58.704 -0.421 RESID 208 (R): CB 30.101 30.101 29.909 0.192 RESID 208 (R): H 7.205 7.205 8.379 -1.174 RESID 209 (M): N 120.120 120.120 116.660 3.460 RESID 209 (M): HA 3.852 3.852 4.032 -0.180 RESID 209 (M): CA 59.571 59.571 59.152 0.419 RESID 209 (M): CB 32.042 32.042 32.245 -0.203 RESID 209 (M): H 8.377 8.377 7.787 0.590 RESID 210 (V): N 119.588 119.588 120.640 -1.052 RESID 210 (V): HA 3.687 3.687 3.549 0.138 RESID 210 (V): CA 66.016 66.016 66.590 -0.574 RESID 210 (V): CB 31.497 31.497 31.311 0.186 RESID 210 (V): H 9.566 9.566 7.415 2.151 RESID 211 (E): N 121.174 121.174 120.558 0.616 RESID 211 (E): HA 3.566 3.566 3.780 -0.214 RESID 211 (E): CA 61.072 61.072 59.649 1.423 RESID 211 (E): CB 28.921 28.921 29.541 -0.620 RESID 211 (E): H 7.856 7.856 8.220 -0.364 RESID 212 (Q): N 114.809 114.809 117.535 -2.726 RESID 212 (Q): HA 3.964 3.964 4.064 -0.100 RESID 212 (Q): CA 58.927 58.927 57.918 1.009 RESID 212 (Q): CB 27.583 27.583 28.398 -0.815 RESID 212 (Q): H 7.004 7.004 8.322 -1.318 RESID 213 (M): N 119.613 119.613 122.167 -2.554 RESID 213 (M): HA 4.146 4.146 4.079 0.067 RESID 213 (M): CA 59.842 59.842 58.941 0.901 RESID 213 (M): CB 31.911 31.911 32.272 -0.361 RESID 213 (M): H 8.015 8.015 8.108 -0.093 RESID 214 (C): N 119.258 119.258 117.492 1.766 RESID 214 (C): HA 4.259 4.259 4.092 0.167 RESID 214 (C): CA 60.011 60.011 62.940 -2.929 RESID 214 (C): CB 42.063 42.063 25.733 16.330 RESID 214 (C): H 9.279 9.279 7.723 1.556 RESID 215 (I): N 123.891 123.891 120.792 3.099 RESID 215 (I): HA 3.546 3.546 3.612 -0.066 RESID 215 (I): CA 66.428 66.428 65.631 0.797 RESID 215 (I): CB 37.814 37.814 37.489 0.325 RESID 215 (I): H 8.195 8.195 7.605 0.590 RESID 216 (T): N 118.815 118.815 115.796 3.019 RESID 216 (T): HA 3.918 3.918 4.012 -0.094 RESID 216 (T): CA 67.400 67.400 66.599 0.801 RESID 216 (T): CB 69.608 69.608 68.407 1.201 RESID 216 (T): H 8.091 8.091 8.452 -0.361 RESID 217 (Q): N 122.330 122.330 122.357 -0.027 RESID 217 (Q): HA 3.625 3.625 4.045 -0.420 RESID 217 (Q): CA 58.622 58.622 58.428 0.194 RESID 217 (Q): CB 28.134 28.134 27.851 0.283 RESID 217 (Q): H 8.742 8.742 8.531 0.211 RESID 218 (Y): N 121.548 121.548 120.645 0.903 RESID 218 (Y): HA 4.532 4.532 4.098 0.434 RESID 218 (Y): CA 61.976 61.976 61.902 0.074 RESID 218 (Y): CB 37.912 37.912 38.617 -0.705 RESID 218 (Y): H 8.565 8.565 8.011 0.554 RESID 219 (E): N 120.789 120.789 118.359 2.430 RESID 219 (E): HA 3.746 3.746 4.094 -0.348 RESID 219 (E): CA 59.356 59.356 59.136 0.220 RESID 219 (E): CB 28.324 28.324 29.041 -0.717 RESID 219 (E): H 8.273 8.273 7.724 0.549 RESID 220 (R): N 119.196 119.196 119.529 -0.333 RESID 220 (R): HA 3.960 3.960 4.193 -0.233 RESID 220 (R): CA 59.266 59.266 59.282 -0.016 RESID 220 (R): CB 30.337 30.337 30.073 0.264 RESID 220 (R): H 7.953 7.953 8.237 -0.284 RESID 221 (E): N 118.869 118.869 119.644 -0.775 RESID 221 (E): HA 4.008 4.008 3.792 0.216 RESID 221 (E): CA 57.967 57.967 59.026 -1.059 RESID 221 (E): CB 29.708 29.708 28.754 0.954 RESID 221 (E): H 8.319 8.319 8.308 0.011 RESID 222 (S): N 115.760 115.760 114.913 0.847 RESID 222 (S): HA 3.902 3.902 4.328 -0.426 RESID 222 (S): CA 61.231 61.231 61.397 -0.166 RESID 222 (S): CB 62.761 62.761 62.980 -0.219 RESID 222 (S): H 8.364 8.364 7.541 0.823 RESID 223 (Q): N 120.369 120.369 119.695 0.674 RESID 223 (Q): HA 4.099 4.099 4.332 -0.233 RESID 223 (Q): CA 58.114 58.114 58.152 -0.038 RESID 223 (Q): CB 28.370 28.370 28.363 0.007 RESID 223 (Q): H 7.604 7.604 7.888 -0.284 RESID 224 (A): N 120.824 120.824 122.115 -1.291 RESID 224 (A): HA 4.152 4.152 4.068 0.084 RESID 224 (A): CA 54.154 54.154 54.043 0.111 RESID 224 (A): CB 18.645 18.645 18.217 0.428 RESID 224 (A): H 7.505 7.505 7.929 -0.424 RESID 225 (Y): N 119.164 119.164 115.114 4.050 RESID 225 (Y): HA 4.172 4.172 4.211 -0.039 RESID 225 (Y): CA 60.252 60.252 58.739 1.513 RESID 225 (Y): CB 38.994 38.994 38.114 0.880 RESID 225 (Y): H 7.990 7.990 7.189 0.801 RESID 226 (Y): N 118.218 118.218 120.087 -1.869 RESID 226 (Y): HA 4.355 4.355 4.487 -0.132 RESID 226 (Y): CA 59.120 59.120 57.553 1.567 RESID 226 (Y): CB 38.207 38.207 36.767 1.440 RESID 226 (Y): H 7.897 7.897 7.533 0.364 RESID 227 (Q): N 119.608 119.608 123.082 -3.474 RESID 227 (Q): HA 4.213 4.213 4.406 -0.193 RESID 227 (Q): CA 56.350 56.350 55.936 0.414 RESID 227 (Q): CB 28.912 28.912 29.307 -0.395 RESID 227 (Q): H 7.847 7.847 8.293 -0.446 RESID 228 (R): N 120.799 120.799 121.505 -0.706 RESID 228 (R): HA 4.244 4.244 4.017 0.227 RESID 228 (R): CA 56.793 56.793 56.228 0.564 RESID 228 (R): CB 30.731 30.731 29.629 1.102 RESID 228 (R): H 7.947 7.947 8.775 -0.828 RESID 229 (G): N 109.550 109.550 107.663 1.887 RESID 229 (G): CA 45.296 45.296 45.372 -0.076 RESID 229 (G): H 8.244 8.244 8.635 -0.391 RESID 230 (S): N 115.760 115.760 118.136 -2.376 RESID 230 (S): HA 4.471 4.471 4.960 -0.489 RESID 230 (S): CA 58.249 58.249 58.786 -0.537 RESID 230 (S): CB 64.256 64.256 63.012 1.244 RESID 230 (S): H 8.117 8.117 8.332 -0.215 N HA C CA CB H RESID 122 (V): -2.200 -0.036 ----- -0.778 0.944 -0.312 RESID 123 (G): -1.293 ----- ----- 0.426 ----- -0.476 RESID 124 (G): -2.394 ----- ----- -0.280 ----- -0.283 RESID 125 (L): -3.045 -0.337 ----- 0.329 1.396 0.389 RESID 126 (G): -1.487 ----- ----- 1.018 ----- 0.441 RESID 127 (G): -0.875 ----- ----- 0.551 ----- -0.312 RESID 128 (Y): -0.941 -0.033 ----- 0.954 -0.209 -0.083 RESID 129 (M): -1.817 -0.223 ----- 0.032 0.455 0.263 RESID 130 (L): -7.444 -0.318 ----- -0.921 0.479 -0.651 RESID 131 (G): 0.846 ----- ----- -0.867 ----- 0.661 RESID 132 (S): -4.967 0.182 ----- -1.056 0.925 -0.061 RESID 133 (A): -2.213 -0.760 ----- 2.626 -4.576 0.615 RESID 134 (M): 1.359 -0.113 ----- -0.947 1.865 0.489 RESID 135 (S): -3.171 -0.081 ----- -1.307 -0.068 -0.230 RESID 136 (R): 5.968 ----- ----- 1.367 ----- 0.697 RESID 137 (P): ----- -0.169 ----- -0.397 0.213 ----- RESID 138 (I): -2.288 -0.381 ----- 2.130 -4.246 0.520 RESID 139 (I): 0.498 -0.331 ----- -1.574 -0.768 -2.320 RESID 140 (H): -4.254 0.139 ----- -1.524 -1.890 -0.253 RESID 141 (F): -0.423 -0.112 ----- 0.005 1.574 1.734 RESID 142 (G): 5.358 ----- ----- 0.710 ----- 1.116 RESID 143 (S): -4.747 -0.070 ----- -0.717 0.167 -1.413 RESID 144 (D): 0.883 -0.034 ----- 0.891 -0.359 -0.097 RESID 145 (Y): -1.124 0.055 ----- -0.332 -0.543 0.173 RESID 146 (E): 1.364 -0.440 ----- -0.178 0.876 -0.683 RESID 147 (D): -1.680 0.019 ----- 1.121 -1.117 0.529 RESID 148 (R): 0.271 -0.008 ----- 0.446 -0.022 -0.258 RESID 149 (Y): 1.696 -0.160 ----- 0.388 -0.243 -0.033 RESID 150 (Y): 1.768 0.019 ----- 1.764 -0.328 0.754 RESID 151 (R): 0.965 0.351 ----- 0.998 -0.188 -0.022 RESID 152 (E): 0.278 -0.001 ----- -0.121 0.114 0.332 RESID 153 (N): -2.329 -0.203 ----- 0.660 2.091 0.384 RESID 154 (M): 1.894 -0.327 ----- 0.869 -0.846 0.397 RESID 155 (H): -0.338 -0.264 ----- -0.215 -2.160 0.195 RESID 156 (R): 0.921 -0.406 ----- -0.050 -0.593 -0.377 RESID 157 (Y): 1.727 0.390 ----- -1.750 -2.298 0.293 RESID 158 (P): ----- -0.299 ----- 1.067 -0.336 ----- RESID 159 (N): -1.151 -0.017 ----- -2.100 -1.185 -0.247 RESID 160 (Q): -2.067 -0.703 ----- -0.399 1.540 -0.192 RESID 161 (V): -0.161 0.172 ----- -0.041 -1.282 -0.242 RESID 162 (Y): 2.717 0.227 ----- 0.674 2.203 -0.179 RESID 163 (Y): -4.854 ----- ----- -0.074 -0.337 -0.500 RESID 164 (R): 1.255 -0.230 ----- -0.027 -2.732 -0.840 RESID 165 (P): ----- -0.145 ----- -0.151 0.432 ----- RESID 166 (M): -1.973 ----- ----- ----- ----- 0.816 RESID 170 (S): ----- 0.202 ----- 1.275 0.481 ----- RESID 171 (N): ----- 0.280 ----- -1.489 0.564 ----- RESID 172 (Q): 1.054 ----- ----- 1.766 0.188 -0.199 RESID 173 (N): -3.166 -0.179 ----- -0.864 -0.017 -0.417 RESID 174 (N): -0.267 ----- ----- -0.767 ----- 0.427 RESID 175 (F): ----- ----- ----- -0.195 0.184 ----- RESID 176 (V): 0.867 0.052 ----- 1.100 1.180 0.183 RESID 177 (H): -0.951 0.016 ----- -0.662 -1.762 0.121 RESID 178 (D): -2.083 -0.007 ----- 0.112 0.427 -0.657 RESID 179 (C): 0.232 0.219 ----- -3.841 14.922 -0.035 RESID 180 (V): 4.762 0.049 ----- -0.449 1.250 1.510 RESID 181 (N): -2.574 -0.105 ----- 0.252 0.548 -0.579 RESID 182 (I): -0.133 -0.071 ----- -1.688 -0.126 0.093 RESID 183 (T): 0.442 0.049 ----- 1.428 -0.243 0.258 RESID 184 (I): -0.571 -0.071 ----- 1.914 -0.048 -0.186 RESID 185 (K): 1.947 ----- ----- 0.698 0.373 0.186 RESID 186 (Q): -1.195 0.073 ----- -0.968 -0.458 0.528 RESID 187 (H): -0.340 0.276 ----- -0.587 0.776 0.080 RESID 188 (T): -0.718 0.243 ----- -0.626 0.758 0.659 RESID 189 (V): -0.290 0.315 ----- -1.225 0.712 0.506 RESID 190 (T): -0.730 0.264 ----- -2.804 0.896 0.314 RESID 191 (T): -0.148 0.046 ----- -2.303 0.539 0.418 RESID 192 (T): -2.307 0.116 ----- -2.594 0.828 -0.263 RESID 193 (T): -1.816 0.076 ----- -1.630 0.395 -0.318 RESID 194 (K): 1.789 -0.053 ----- 1.369 0.627 0.294 RESID 195 (G): 1.022 ----- ----- -0.114 ----- 0.440 RESID 196 (E): 0.124 -0.381 ----- 1.085 -1.252 -0.717 RESID 197 (N): 1.469 0.050 ----- 0.716 0.438 -0.035 RESID 198 (F): 3.794 0.153 ----- -0.184 -1.385 0.795 RESID 199 (T): 3.548 -0.179 ----- 0.308 1.079 -0.130 RESID 200 (E): 0.075 -0.161 ----- 0.118 -0.633 0.033 RESID 201 (T): -0.058 -0.313 ----- 0.362 0.453 0.269 RESID 202 (D): -2.974 -0.239 ----- 0.108 0.961 -0.562 RESID 203 (V): -1.617 -0.253 ----- 1.755 -0.323 0.409 RESID 204 (K): -0.798 0.024 ----- -0.022 -0.247 -0.211 RESID 205 (M): -0.100 -0.126 ----- 1.728 0.546 -0.324 RESID 206 (M): 2.114 -0.585 ----- 1.193 1.404 0.816 RESID 207 (E): -2.238 -0.212 ----- 1.341 -1.326 0.051 RESID 208 (R): -2.843 0.088 ----- -0.421 0.192 -1.174 RESID 209 (M): 3.460 -0.180 ----- 0.419 -0.203 0.590 RESID 210 (V): -1.052 0.138 ----- -0.574 0.186 2.151 RESID 211 (E): 0.616 -0.214 ----- 1.423 -0.620 -0.364 RESID 212 (Q): -2.726 -0.100 ----- 1.009 -0.815 -1.318 RESID 213 (M): -2.554 0.067 ----- 0.901 -0.361 -0.093 RESID 214 (C): 1.766 0.167 ----- -2.929 16.330 1.556 RESID 215 (I): 3.099 -0.066 ----- 0.797 0.325 0.590 RESID 216 (T): 3.019 -0.094 ----- 0.801 1.201 -0.361 RESID 217 (Q): -0.027 -0.420 ----- 0.194 0.283 0.211 RESID 218 (Y): 0.903 0.434 ----- 0.074 -0.705 0.554 RESID 219 (E): 2.430 -0.348 ----- 0.220 -0.717 0.549 RESID 220 (R): -0.333 -0.233 ----- -0.016 0.264 -0.284 RESID 221 (E): -0.775 0.216 ----- -1.059 0.954 0.011 RESID 222 (S): 0.847 -0.426 ----- -0.166 -0.219 0.823 RESID 223 (Q): 0.674 -0.233 ----- -0.038 0.007 -0.284 RESID 224 (A): -1.291 0.084 ----- 0.111 0.428 -0.424 RESID 225 (Y): 4.050 -0.039 ----- 1.513 0.880 0.801 RESID 226 (Y): -1.869 -0.132 ----- 1.567 1.440 0.364 RESID 227 (Q): -3.474 -0.193 ----- 0.414 -0.395 -0.446 RESID 228 (R): -0.706 0.227 ----- 0.564 1.102 -0.828 RESID 229 (G): 1.887 ----- ----- -0.076 ----- -0.391 RESID 230 (S): -2.376 -0.489 ----- -0.537 1.244 -0.215 DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 101 Average Difference: 0.320 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 108 Average Difference: 0.078 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 106 Average Difference: -0.032 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 2.534 ppm Count: 96 Average Difference: -0.316 +/- 2.528 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 101 Average Difference: -0.064 +/- 0.640 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 122.698 -3.074 RESID 121 (V): HA 4.111 4.111 4.601 -0.490 RESID 121 (V): CA 62.163 62.163 62.586 -0.423 RESID 121 (V): CB 32.473 32.473 31.723 0.750 RESID 121 (V): H 8.091 8.091 8.342 -0.251 RESID 122 (V): N 124.582 124.582 125.828 -1.246 RESID 122 (V): HA 4.070 4.070 4.355 -0.285 RESID 122 (V): CA 62.427 62.427 61.382 1.045 RESID 122 (V): CB 32.655 32.655 34.583 -1.928 RESID 122 (V): H 8.224 8.224 8.226 -0.002 RESID 123 (G): N 113.420 113.420 109.971 3.449 RESID 123 (G): CA 45.376 45.376 45.347 0.028 RESID 123 (G): H 8.528 8.528 8.677 -0.149 RESID 124 (G): N 108.438 108.438 107.188 1.250 RESID 124 (G): CA 45.342 45.342 44.963 0.379 RESID 124 (G): H 8.228 8.228 7.558 0.670 RESID 125 (L): N 121.917 121.917 118.921 2.996 RESID 125 (L): HA 4.344 4.344 4.599 -0.255 RESID 125 (L): CA 54.900 54.900 54.655 0.245 RESID 125 (L): CB 42.609 42.609 42.508 0.101 RESID 125 (L): H 8.171 8.171 7.449 0.722 RESID 126 (G): N 109.965 109.965 110.023 -0.058 RESID 126 (G): CA 46.197 46.197 45.416 0.781 RESID 126 (G): H 8.468 8.468 8.888 -0.420 RESID 127 (G): N 108.830 108.830 107.509 1.321 RESID 127 (G): CA 45.163 45.163 44.948 0.215 RESID 127 (G): H 8.282 8.282 7.965 0.317 RESID 128 (Y): N 117.667 117.667 118.781 -1.114 RESID 128 (Y): HA 4.468 4.468 4.827 -0.359 RESID 128 (Y): CA 58.046 58.046 56.556 1.490 RESID 128 (Y): CB 40.257 40.257 41.101 -0.844 RESID 128 (Y): H 7.700 7.700 7.739 -0.039 RESID 129 (M): N 120.799 120.799 123.923 -3.124 RESID 129 (M): HA 4.501 4.501 4.839 -0.338 RESID 129 (M): CA 53.699 53.699 53.964 -0.265 RESID 129 (M): CB 34.459 34.459 36.416 -1.957 RESID 129 (M): H 8.984 8.984 9.123 -0.139 RESID 130 (L): N 121.559 121.559 128.144 -6.585 RESID 130 (L): HA 4.460 4.460 5.022 -0.562 RESID 130 (L): CA 53.104 53.104 54.338 -1.234 RESID 130 (L): CB 43.706 43.706 42.031 1.675 RESID 130 (L): H 8.037 8.037 8.676 -0.639 RESID 131 (G): N 114.981 114.981 114.290 0.691 RESID 131 (G): CA 44.810 44.810 45.151 -0.341 RESID 131 (G): H 9.293 9.293 8.522 0.771 RESID 132 (S): N 113.682 113.682 119.979 -6.297 RESID 132 (S): HA 4.391 4.391 4.416 -0.025 RESID 132 (S): CA 58.520 58.520 59.148 -0.628 RESID 132 (S): CB 64.166 64.166 63.763 0.403 RESID 132 (S): H 8.348 8.348 8.407 -0.059 RESID 133 (A): N 125.770 125.770 128.128 -2.358 RESID 133 (A): HA 4.384 4.384 4.878 -0.494 RESID 133 (A): CA 52.931 52.931 50.493 2.438 RESID 133 (A): CB 18.465 18.465 21.657 -3.192 RESID 133 (A): H 8.755 8.755 8.340 0.415 RESID 134 (M): N 120.750 120.750 117.542 3.208 RESID 134 (M): HA 4.734 4.734 4.786 -0.052 RESID 134 (M): CA 53.845 53.845 54.508 -0.663 RESID 134 (M): CB 37.222 37.222 35.642 1.580 RESID 134 (M): H 8.676 8.676 8.036 0.640 RESID 135 (S): N 116.137 116.137 117.503 -1.366 RESID 135 (S): HA 4.309 4.309 4.304 0.005 RESID 135 (S): CA 59.074 59.074 60.614 -1.540 RESID 135 (S): CB 63.575 63.575 63.504 0.071 RESID 135 (S): H 8.416 8.416 8.597 -0.181 RESID 136 (R): N 126.711 126.711 118.922 7.789 RESID 136 (R): CA 54.895 54.895 53.820 1.075 RESID 136 (R): H 8.580 8.580 7.697 0.883 RESID 137 (P): HA 4.413 4.413 4.572 -0.159 RESID 137 (P): CA 62.145 62.145 62.722 -0.577 RESID 137 (P): CB 32.271 32.271 32.322 -0.051 RESID 138 (I): N 122.330 122.330 125.102 -2.772 RESID 138 (I): HA 4.139 4.139 4.759 -0.620 RESID 138 (I): CA 60.892 60.892 59.279 1.613 RESID 138 (I): CB 36.300 36.300 41.000 -4.700 RESID 138 (I): H 8.670 8.670 8.373 0.297 RESID 139 (I): N 126.938 126.938 125.381 1.557 RESID 139 (I): HA 3.890 3.890 4.282 -0.392 RESID 139 (I): CA 58.520 58.520 60.163 -1.643 RESID 139 (I): CB 38.829 38.829 40.129 -1.300 RESID 139 (I): H 6.219 6.219 8.795 -2.576 RESID 140 (H): N 121.930 121.930 126.014 -4.084 RESID 140 (H): HA 4.935 4.935 4.835 0.100 RESID 140 (H): CA 54.082 54.082 55.972 -1.890 RESID 140 (H): CB 29.585 29.585 31.736 -2.151 RESID 140 (H): H 8.180 8.180 8.377 -0.197 RESID 141 (F): N 124.229 124.229 125.289 -1.060 RESID 141 (F): HA 4.302 4.302 4.550 -0.248 RESID 141 (F): CA 59.367 59.367 59.185 0.182 RESID 141 (F): CB 41.594 41.594 39.834 1.760 RESID 141 (F): H 10.365 10.365 8.658 1.707 RESID 142 (G): N 108.824 108.824 102.581 6.243 RESID 142 (G): CA 45.714 45.714 45.571 0.144 RESID 142 (G): H 8.965 8.965 8.433 0.532 RESID 143 (S): N 111.850 111.850 115.910 -4.060 RESID 143 (S): HA 4.770 4.770 4.857 -0.087 RESID 143 (S): CA 56.657 56.657 56.707 -0.050 RESID 143 (S): CB 66.165 66.165 65.894 0.271 RESID 143 (S): H 7.257 7.257 8.321 -1.064 RESID 144 (D): N 124.733 124.733 123.042 1.691 RESID 144 (D): HA 4.470 4.470 4.526 -0.056 RESID 144 (D): CA 57.549 57.549 56.888 0.661 RESID 144 (D): CB 40.505 40.505 41.010 -0.505 RESID 144 (D): H 9.003 9.003 8.901 0.102 RESID 145 (Y): N 118.819 118.819 121.054 -2.235 RESID 145 (Y): HA 4.168 4.168 4.099 0.069 RESID 145 (Y): CA 61.468 61.468 62.138 -0.670 RESID 145 (Y): CB 37.912 37.912 38.355 -0.443 RESID 145 (Y): H 8.534 8.534 8.210 0.324 RESID 146 (E): N 119.247 119.247 117.690 1.557 RESID 146 (E): HA 3.565 3.565 4.029 -0.464 RESID 146 (E): CA 59.808 59.808 60.033 -0.225 RESID 146 (E): CB 30.059 30.059 29.059 1.000 RESID 146 (E): H 7.675 7.675 8.566 -0.891 RESID 147 (D): N 119.643 119.643 120.518 -0.875 RESID 147 (D): HA 4.646 4.646 4.814 -0.168 RESID 147 (D): CA 58.503 58.503 56.839 1.665 RESID 147 (D): CB 40.171 40.171 41.147 -0.976 RESID 147 (D): H 8.200 8.200 7.629 0.571 RESID 148 (R): N 120.244 120.244 119.647 0.597 RESID 148 (R): HA 4.000 4.000 4.187 -0.187 RESID 148 (R): CA 59.636 59.636 58.730 0.906 RESID 148 (R): CB 30.059 30.059 30.482 -0.423 RESID 148 (R): H 8.178 8.178 8.312 -0.134 RESID 149 (Y): N 121.408 121.408 121.105 0.303 RESID 149 (Y): HA 3.803 3.803 3.950 -0.147 RESID 149 (Y): CA 62.247 62.247 61.973 0.274 RESID 149 (Y): CB 38.118 38.118 38.299 -0.181 RESID 149 (Y): H 8.283 8.283 8.503 -0.220 RESID 150 (Y): N 120.797 120.797 119.011 1.786 RESID 150 (Y): HA 4.068 4.068 4.097 -0.029 RESID 150 (Y): CA 63.117 63.117 60.969 2.147 RESID 150 (Y): CB 38.257 38.257 38.398 -0.141 RESID 150 (Y): H 8.948 8.948 8.249 0.699 RESID 151 (R): N 118.057 118.057 119.947 -1.890 RESID 151 (R): HA 3.909 3.909 3.909 0.000 RESID 151 (R): CA 60.050 60.050 58.313 1.737 RESID 151 (R): CB 29.901 29.901 29.564 0.337 RESID 151 (R): H 7.976 7.976 7.495 0.481 RESID 152 (E): N 116.916 116.916 115.701 1.215 RESID 152 (E): HA 4.049 4.049 3.867 0.182 RESID 152 (E): CA 58.125 58.125 57.622 0.503 RESID 152 (E): CB 29.743 29.743 29.620 0.123 RESID 152 (E): H 8.162 8.162 7.560 0.602 RESID 153 (N): N 114.867 114.867 119.533 -4.666 RESID 153 (N): HA 4.231 4.231 4.118 0.113 RESID 153 (N): CA 54.800 54.800 55.484 -0.684 RESID 153 (N): CB 41.041 41.041 38.189 2.852 RESID 153 (N): H 7.602 7.602 7.946 -0.344 RESID 154 (M): N 119.633 119.633 116.397 3.236 RESID 154 (M): HA 3.339 3.339 4.111 -0.772 RESID 154 (M): CA 59.333 59.333 58.298 1.035 RESID 154 (M): CB 30.533 30.533 31.720 -1.187 RESID 154 (M): H 8.105 8.105 7.909 0.196 RESID 155 (H): N 115.385 115.385 115.927 -0.542 RESID 155 (H): HA 4.088 4.088 4.315 -0.227 RESID 155 (H): CA 57.809 57.809 58.097 -0.288 RESID 155 (H): CB 27.373 27.373 30.026 -2.653 RESID 155 (H): H 8.026 8.026 7.597 0.429 RESID 156 (R): N 118.115 118.115 116.847 1.268 RESID 156 (R): HA 4.094 4.094 4.336 -0.242 RESID 156 (R): CA 56.183 56.183 56.908 -0.725 RESID 156 (R): CB 30.770 30.770 31.609 -0.839 RESID 156 (R): H 7.540 7.540 7.485 0.055 RESID 157 (Y): N 121.930 121.930 119.704 2.226 RESID 157 (Y): HA 4.922 4.922 4.474 0.448 RESID 157 (Y): CA 52.388 52.388 55.510 -3.122 RESID 157 (Y): CB 35.150 35.150 37.152 -2.002 RESID 157 (Y): H 7.513 7.513 7.653 -0.140 RESID 158 (P): HA 4.315 4.315 4.613 -0.298 RESID 158 (P): CA 63.737 63.737 62.413 1.324 RESID 158 (P): CB 32.388 32.388 32.809 -0.421 RESID 159 (N): N 114.595 114.595 114.437 0.158 RESID 159 (N): HA 4.655 4.655 4.774 -0.119 RESID 159 (N): CA 51.711 51.711 53.570 -1.859 RESID 159 (N): CB 38.355 38.355 39.451 -1.096 RESID 159 (N): H 8.330 8.330 8.523 -0.193 RESID 160 (Q): N 113.853 113.853 115.067 -1.214 RESID 160 (Q): HA 4.479 4.479 4.694 -0.215 RESID 160 (Q): CA 54.184 54.184 53.747 0.437 RESID 160 (Q): CB 34.167 34.167 31.899 2.268 RESID 160 (Q): H 7.193 7.193 7.458 -0.265 RESID 161 (V): N 113.073 113.073 112.023 1.050 RESID 161 (V): HA 4.872 4.872 4.453 0.419 RESID 161 (V): CA 58.974 58.974 59.449 -0.475 RESID 161 (V): CB 33.405 33.405 34.365 -0.960 RESID 161 (V): H 8.483 8.483 7.895 0.588 RESID 162 (Y): N 121.506 121.506 118.387 3.119 RESID 162 (Y): HA 5.497 5.497 5.451 0.046 RESID 162 (Y): CA 57.041 57.041 56.527 0.514 RESID 162 (Y): CB 42.147 42.147 38.693 3.454 RESID 162 (Y): H 8.442 8.442 8.239 0.203 RESID 163 (Y): N 111.147 111.147 117.608 -6.461 RESID 163 (Y): CA 56.213 56.213 55.455 0.758 RESID 163 (Y): CB 40.270 40.270 40.583 -0.313 RESID 163 (Y): H 8.533 8.533 8.994 -0.461 RESID 164 (R): N 121.055 121.055 118.598 2.457 RESID 164 (R): HA 4.592 4.592 4.817 -0.225 RESID 164 (R): CA 53.140 53.140 53.107 0.033 RESID 164 (R): CB 29.971 29.971 31.841 -1.871 RESID 164 (R): H 7.999 7.999 9.115 -1.116 RESID 165 (P): HA 4.490 4.490 4.556 -0.066 RESID 165 (P): CA 63.264 63.264 63.054 0.210 RESID 165 (P): CB 32.587 32.587 30.184 2.402 RESID 166 (M): N 120.703 120.703 121.120 -0.417 RESID 166 (M): H 8.846 8.846 8.200 0.646 RESID 170 (S): HA 4.557 4.557 4.486 0.071 RESID 170 (S): CA 59.140 59.140 59.270 -0.130 RESID 170 (S): CB 64.140 64.140 64.211 -0.071 RESID 171 (N): HA 4.751 4.751 4.924 -0.173 RESID 171 (N): CA 52.388 52.388 52.110 0.278 RESID 171 (N): CB 39.935 39.935 40.593 -0.658 RESID 172 (Q): N 120.384 120.384 121.883 -1.499 RESID 172 (Q): CA 59.367 59.367 58.147 1.220 RESID 172 (Q): CB 29.065 29.065 28.479 0.586 RESID 172 (Q): H 8.644 8.644 8.632 0.012 RESID 173 (N): N 116.790 116.790 120.100 -3.310 RESID 173 (N): HA 4.222 4.222 4.427 -0.205 RESID 173 (N): CA 56.650 56.650 55.840 0.810 RESID 173 (N): CB 37.912 37.912 38.108 -0.196 RESID 173 (N): H 8.343 8.343 8.149 0.194 RESID 174 (N): N 118.443 118.443 117.784 0.659 RESID 174 (N): CA 56.013 56.013 56.313 -0.300 RESID 174 (N): H 8.573 8.573 8.563 0.010 RESID 175 (F): CA 60.988 60.988 61.120 -0.132 RESID 175 (F): CB 39.335 39.335 39.383 -0.048 RESID 176 (V): N 120.397 120.397 118.114 2.283 RESID 176 (V): HA 3.482 3.482 3.585 -0.103 RESID 176 (V): CA 67.760 67.760 65.463 2.297 RESID 176 (V): CB 32.042 32.042 30.836 1.206 RESID 176 (V): H 8.872 8.872 8.163 0.709 RESID 177 (H): N 116.896 116.896 117.667 -0.771 RESID 177 (H): HA 4.267 4.267 4.229 0.038 RESID 177 (H): CA 59.401 59.401 60.170 -0.770 RESID 177 (H): CB 28.400 28.400 29.970 -1.570 RESID 177 (H): H 8.325 8.325 7.692 0.633 RESID 178 (D): N 118.617 118.617 120.560 -1.943 RESID 178 (D): HA 4.507 4.507 4.475 0.032 RESID 178 (D): CA 57.373 57.373 57.061 0.312 RESID 178 (D): CB 41.219 41.219 40.743 0.476 RESID 178 (D): H 7.690 7.690 7.692 -0.002 RESID 179 (C): N 119.193 119.193 118.087 1.106 RESID 179 (C): HA 4.714 4.714 4.458 0.256 RESID 179 (C): CA 58.690 58.690 62.095 -3.405 RESID 179 (C): CB 40.804 40.804 25.794 15.010 RESID 179 (C): H 8.014 8.014 7.735 0.279 RESID 180 (V): N 124.999 124.999 121.353 3.646 RESID 180 (V): HA 3.616 3.616 3.639 -0.023 RESID 180 (V): CA 66.078 66.078 66.753 -0.675 RESID 180 (V): CB 31.912 31.912 31.027 0.885 RESID 180 (V): H 9.061 9.061 7.504 1.557 RESID 181 (N): N 116.182 116.182 118.390 -2.208 RESID 181 (N): HA 4.280 4.280 4.409 -0.129 RESID 181 (N): CA 56.556 56.556 56.291 0.265 RESID 181 (N): CB 38.908 38.908 38.308 0.600 RESID 181 (N): H 7.596 7.596 7.757 -0.161 RESID 182 (I): N 118.815 118.815 118.934 -0.119 RESID 182 (I): HA 3.714 3.714 3.687 0.027 RESID 182 (I): CA 62.304 62.304 64.357 -2.053 RESID 182 (I): CB 36.703 36.703 36.736 -0.033 RESID 182 (I): H 8.678 8.678 7.852 0.826 RESID 183 (T): N 118.111 118.111 117.028 1.083 RESID 183 (T): HA 4.023 4.023 4.088 -0.065 RESID 183 (T): CA 68.647 68.647 67.235 1.412 RESID 183 (T): CB 68.680 68.680 68.856 -0.176 RESID 183 (T): H 8.106 8.106 7.847 0.259 RESID 184 (I): N 120.492 120.492 121.664 -1.172 RESID 184 (I): HA 3.664 3.664 3.718 -0.054 RESID 184 (I): CA 65.418 65.418 63.754 1.664 RESID 184 (I): CB 36.531 36.531 36.855 -0.324 RESID 184 (I): H 8.430 8.430 8.558 -0.128 RESID 185 (K): N 123.000 123.000 121.371 1.629 RESID 185 (K): CA 60.147 60.147 59.394 0.753 RESID 185 (K): CB 32.429 32.429 32.313 0.116 RESID 185 (K): H 8.008 8.008 8.159 -0.151 RESID 186 (Q): N 116.514 116.514 118.428 -1.914 RESID 186 (Q): HA 3.995 3.995 3.804 0.191 RESID 186 (Q): CA 57.741 57.741 58.809 -1.069 RESID 186 (Q): CB 28.187 28.187 28.101 0.086 RESID 186 (Q): H 8.353 8.353 7.903 0.450 RESID 187 (H): N 117.714 117.714 117.133 0.581 RESID 187 (H): HA 4.593 4.593 4.281 0.312 RESID 187 (H): CA 58.904 58.904 60.105 -1.201 RESID 187 (H): CB 31.026 31.026 30.410 0.616 RESID 187 (H): H 8.131 8.131 7.735 0.396 RESID 188 (T): N 112.803 112.803 115.124 -2.321 RESID 188 (T): HA 4.179 4.179 3.559 0.620 RESID 188 (T): CA 65.160 65.160 65.385 -0.225 RESID 188 (T): CB 69.167 69.167 68.443 0.724 RESID 188 (T): H 8.208 8.208 8.084 0.124 RESID 189 (V): N 122.231 122.231 121.475 0.756 RESID 189 (V): HA 3.983 3.983 3.718 0.265 RESID 189 (V): CA 65.189 65.189 66.297 -1.108 RESID 189 (V): CB 31.981 31.981 30.582 1.399 RESID 189 (V): H 7.961 7.961 7.897 0.064 RESID 190 (T): N 115.336 115.336 115.897 -0.561 RESID 190 (T): HA 4.206 4.206 4.030 0.176 RESID 190 (T): CA 64.314 64.314 67.204 -2.890 RESID 190 (T): CB 69.159 69.159 68.428 0.731 RESID 190 (T): H 8.064 8.064 7.665 0.399 RESID 191 (T): N 114.576 114.576 115.342 -0.766 RESID 191 (T): HA 4.170 4.170 4.118 0.052 RESID 191 (T): CA 64.189 64.189 66.199 -2.010 RESID 191 (T): CB 69.009 69.009 67.983 1.026 RESID 191 (T): H 7.996 7.996 7.834 0.162 RESID 192 (T): N 116.916 116.916 119.177 -2.261 RESID 192 (T): HA 4.359 4.359 4.313 0.046 RESID 192 (T): CA 64.201 64.201 66.987 -2.786 RESID 192 (T): CB 69.159 69.159 68.278 0.881 RESID 192 (T): H 8.139 8.139 8.509 -0.370 RESID 193 (T): N 115.788 115.788 117.577 -1.789 RESID 193 (T): HA 4.217 4.217 4.126 0.091 RESID 193 (T): CA 63.839 63.839 65.362 -1.522 RESID 193 (T): CB 69.002 69.002 68.858 0.144 RESID 193 (T): H 7.843 7.843 7.763 0.080 RESID 194 (K): N 120.872 120.872 120.396 0.476 RESID 194 (K): HA 4.339 4.339 4.333 0.006 RESID 194 (K): CA 56.454 56.454 56.130 0.324 RESID 194 (K): CB 32.636 32.636 32.880 -0.244 RESID 194 (K): H 7.739 7.739 7.507 0.232 RESID 195 (G): N 108.815 108.815 109.006 -0.191 RESID 195 (G): CA 45.511 45.511 45.645 -0.134 RESID 195 (G): H 8.041 8.041 7.362 0.679 RESID 196 (E): N 120.018 120.018 119.724 0.294 RESID 196 (E): HA 4.209 4.209 4.250 -0.041 RESID 196 (E): CA 55.742 55.742 55.679 0.063 RESID 196 (E): CB 30.673 30.673 31.198 -0.524 RESID 196 (E): H 7.605 7.605 8.471 -0.866 RESID 197 (N): N 119.624 119.624 119.393 0.231 RESID 197 (N): HA 4.621 4.621 4.953 -0.332 RESID 197 (N): CA 52.828 52.828 52.753 0.075 RESID 197 (N): CB 40.491 40.491 39.163 1.328 RESID 197 (N): H 8.389 8.389 8.556 -0.167 RESID 198 (F): N 121.886 121.886 122.358 -0.472 RESID 198 (F): HA 5.266 5.266 5.124 0.142 RESID 198 (F): CA 56.827 56.827 55.565 1.262 RESID 198 (F): CB 40.098 40.098 40.832 -0.734 RESID 198 (F): H 8.604 8.604 7.957 0.647 RESID 199 (T): N 116.137 116.137 112.703 3.434 RESID 199 (T): HA 4.604 4.604 4.563 0.041 RESID 199 (T): CA 60.455 60.455 60.299 0.156 RESID 199 (T): CB 72.222 72.222 71.803 0.419 RESID 199 (T): H 9.532 9.532 9.242 0.290 RESID 200 (E): N 119.964 119.964 121.208 -1.244 RESID 200 (E): HA 4.051 4.051 4.137 -0.086 RESID 200 (E): CA 59.877 59.877 60.450 -0.573 RESID 200 (E): CB 28.787 28.787 29.057 -0.270 RESID 200 (E): H 9.094 9.094 9.000 0.094 RESID 201 (T): N 116.175 116.175 115.147 1.028 RESID 201 (T): HA 3.777 3.777 4.110 -0.333 RESID 201 (T): CA 66.979 66.979 66.301 0.678 RESID 201 (T): CB 68.609 68.609 68.055 0.554 RESID 201 (T): H 7.908 7.908 8.216 -0.308 RESID 202 (D): N 119.979 119.979 123.289 -3.310 RESID 202 (D): HA 4.606 4.606 4.797 -0.191 RESID 202 (D): CA 58.057 58.057 58.325 -0.268 RESID 202 (D): CB 41.747 41.747 40.971 0.776 RESID 202 (D): H 7.440 7.440 7.995 -0.555 RESID 203 (V): N 119.217 119.217 120.103 -0.886 RESID 203 (V): HA 3.235 3.235 3.572 -0.337 RESID 203 (V): CA 67.951 67.951 66.484 1.467 RESID 203 (V): CB 31.269 31.269 31.672 -0.404 RESID 203 (V): H 8.181 8.181 7.965 0.216 RESID 204 (K): N 119.368 119.368 119.689 -0.321 RESID 204 (K): HA 4.053 4.053 4.067 -0.014 RESID 204 (K): CA 59.526 59.526 59.391 0.135 RESID 204 (K): CB 32.165 32.165 32.502 -0.337 RESID 204 (K): H 7.766 7.766 7.788 -0.022 RESID 205 (M): N 118.449 118.449 118.724 -0.275 RESID 205 (M): HA 4.212 4.212 4.258 -0.046 RESID 205 (M): CA 59.932 59.932 58.064 1.868 RESID 205 (M): CB 33.078 33.078 32.516 0.562 RESID 205 (M): H 8.208 8.208 8.472 -0.264 RESID 206 (M): N 118.457 118.457 115.836 2.621 RESID 206 (M): HA 3.628 3.628 3.886 -0.258 RESID 206 (M): CA 60.147 60.147 59.003 1.144 RESID 206 (M): CB 32.777 32.777 31.297 1.480 RESID 206 (M): H 8.731 8.731 8.364 0.367 RESID 207 (E): N 119.394 119.394 121.078 -1.684 RESID 207 (E): HA 3.672 3.672 3.971 -0.299 RESID 207 (E): CA 60.742 60.742 59.356 1.386 RESID 207 (E): CB 28.448 28.448 29.638 -1.190 RESID 207 (E): H 8.650 8.650 8.342 0.308 RESID 208 (R): N 117.131 117.131 119.181 -2.050 RESID 208 (R): HA 4.163 4.163 4.187 -0.024 RESID 208 (R): CA 58.283 58.283 58.415 -0.132 RESID 208 (R): CB 30.101 30.101 30.092 0.009 RESID 208 (R): H 7.205 7.205 7.836 -0.631 RESID 209 (M): N 120.120 120.120 117.133 2.987 RESID 209 (M): HA 3.852 3.852 4.217 -0.365 RESID 209 (M): CA 59.571 59.571 59.179 0.391 RESID 209 (M): CB 32.042 32.042 32.486 -0.444 RESID 209 (M): H 8.377 8.377 7.842 0.535 RESID 210 (V): N 119.588 119.588 117.116 2.472 RESID 210 (V): HA 3.687 3.687 3.825 -0.138 RESID 210 (V): CA 66.016 66.016 65.317 0.699 RESID 210 (V): CB 31.497 31.497 30.672 0.826 RESID 210 (V): H 9.566 9.566 7.770 1.796 RESID 211 (E): N 121.174 121.174 121.597 -0.423 RESID 211 (E): HA 3.566 3.566 3.863 -0.297 RESID 211 (E): CA 61.072 61.072 59.545 1.526 RESID 211 (E): CB 28.921 28.921 29.577 -0.656 RESID 211 (E): H 7.856 7.856 7.998 -0.142 RESID 212 (Q): N 114.809 114.809 117.893 -3.084 RESID 212 (Q): HA 3.964 3.964 4.045 -0.081 RESID 212 (Q): CA 58.927 58.927 57.836 1.091 RESID 212 (Q): CB 27.583 27.583 28.308 -0.725 RESID 212 (Q): H 7.004 7.004 7.808 -0.804 RESID 213 (M): N 119.613 119.613 121.562 -1.949 RESID 213 (M): HA 4.146 4.146 4.116 0.030 RESID 213 (M): CA 59.842 59.842 59.032 0.810 RESID 213 (M): CB 31.911 31.911 32.230 -0.319 RESID 213 (M): H 8.015 8.015 8.098 -0.083 RESID 214 (C): N 119.258 119.258 117.748 1.510 RESID 214 (C): HA 4.259 4.259 4.196 0.063 RESID 214 (C): CA 60.011 60.011 61.973 -1.962 RESID 214 (C): CB 42.063 42.063 25.763 16.300 RESID 214 (C): H 9.279 9.279 7.620 1.659 RESID 215 (I): N 123.891 123.891 121.243 2.648 RESID 215 (I): HA 3.546 3.546 3.637 -0.091 RESID 215 (I): CA 66.428 66.428 65.527 0.901 RESID 215 (I): CB 37.814 37.814 37.735 0.079 RESID 215 (I): H 8.195 8.195 7.603 0.592 RESID 216 (T): N 118.815 118.815 115.801 3.014 RESID 216 (T): HA 3.918 3.918 3.997 -0.079 RESID 216 (T): CA 67.400 67.400 66.597 0.803 RESID 216 (T): CB 69.608 69.608 68.174 1.433 RESID 216 (T): H 8.091 8.091 8.610 -0.519 RESID 217 (Q): N 122.330 122.330 122.514 -0.184 RESID 217 (Q): HA 3.625 3.625 3.999 -0.374 RESID 217 (Q): CA 58.622 58.622 59.346 -0.724 RESID 217 (Q): CB 28.134 28.134 28.167 -0.033 RESID 217 (Q): H 8.742 8.742 8.230 0.512 RESID 218 (Y): N 121.548 121.548 120.822 0.726 RESID 218 (Y): HA 4.532 4.532 4.050 0.482 RESID 218 (Y): CA 61.976 61.976 61.756 0.220 RESID 218 (Y): CB 37.912 37.912 38.326 -0.414 RESID 218 (Y): H 8.565 8.565 8.017 0.548 RESID 219 (E): N 120.789 120.789 118.593 2.196 RESID 219 (E): HA 3.746 3.746 3.760 -0.014 RESID 219 (E): CA 59.356 59.356 59.761 -0.405 RESID 219 (E): CB 28.324 28.324 28.998 -0.674 RESID 219 (E): H 8.273 8.273 7.823 0.450 RESID 220 (R): N 119.196 119.196 119.806 -0.610 RESID 220 (R): HA 3.960 3.960 3.960 -0.000 RESID 220 (R): CA 59.266 59.266 59.748 -0.482 RESID 220 (R): CB 30.337 30.337 30.139 0.198 RESID 220 (R): H 7.953 7.953 8.474 -0.521 RESID 221 (E): N 118.869 118.869 118.642 0.227 RESID 221 (E): HA 4.008 4.008 4.104 -0.096 RESID 221 (E): CA 57.967 57.967 58.676 -0.709 RESID 221 (E): CB 29.708 29.708 28.778 0.930 RESID 221 (E): H 8.319 8.319 8.059 0.260 RESID 222 (S): N 115.760 115.760 115.772 -0.012 RESID 222 (S): HA 3.902 3.902 4.068 -0.166 RESID 222 (S): CA 61.231 61.231 61.787 -0.556 RESID 222 (S): CB 62.761 62.761 62.852 -0.091 RESID 222 (S): H 8.364 8.364 7.748 0.616 RESID 223 (Q): N 120.369 120.369 119.909 0.460 RESID 223 (Q): HA 4.099 4.099 4.216 -0.117 RESID 223 (Q): CA 58.114 58.114 58.102 0.012 RESID 223 (Q): CB 28.370 28.370 28.637 -0.267 RESID 223 (Q): H 7.604 7.604 8.130 -0.526 RESID 224 (A): N 120.824 120.824 121.842 -1.018 RESID 224 (A): HA 4.152 4.152 4.375 -0.223 RESID 224 (A): CA 54.154 54.154 53.696 0.458 RESID 224 (A): CB 18.645 18.645 18.386 0.259 RESID 224 (A): H 7.505 7.505 8.368 -0.863 RESID 225 (Y): N 119.164 119.164 119.955 -0.791 RESID 225 (Y): HA 4.172 4.172 4.269 -0.097 RESID 225 (Y): CA 60.252 60.252 60.232 0.020 RESID 225 (Y): CB 38.994 38.994 38.931 0.063 RESID 225 (Y): H 7.990 7.990 7.589 0.401 RESID 226 (Y): N 118.218 118.218 118.094 0.124 RESID 226 (Y): HA 4.355 4.355 4.525 -0.170 RESID 226 (Y): CA 59.120 59.120 56.407 2.713 RESID 226 (Y): CB 38.207 38.207 38.671 -0.464 RESID 226 (Y): H 7.897 7.897 7.605 0.292 RESID 227 (Q): N 119.608 119.608 119.300 0.308 RESID 227 (Q): HA 4.213 4.213 4.170 0.043 RESID 227 (Q): CA 56.350 56.350 56.715 -0.365 RESID 227 (Q): CB 28.912 28.912 29.157 -0.245 RESID 227 (Q): H 7.847 7.847 7.203 0.644 RESID 228 (R): N 120.799 120.799 119.387 1.412 RESID 228 (R): HA 4.244 4.244 3.902 0.342 RESID 228 (R): CA 56.793 56.793 56.501 0.292 RESID 228 (R): CB 30.731 30.731 28.167 2.564 RESID 228 (R): H 7.947 7.947 8.739 -0.792 RESID 229 (G): N 109.550 109.550 108.568 0.982 RESID 229 (G): CA 45.296 45.296 44.283 1.013 RESID 229 (G): H 8.244 8.244 8.142 0.102 RESID 230 (S): N 115.760 115.760 115.450 0.310 RESID 230 (S): HA 4.471 4.471 4.140 0.331 RESID 230 (S): CA 58.249 58.249 58.637 -0.388 RESID 230 (S): CB 64.256 64.256 63.059 1.197 RESID 230 (S): H 8.117 8.117 7.925 0.192 N HA C CA CB H RESID 122 (V): -1.246 -0.285 ----- 1.045 -1.928 -0.002 RESID 123 (G): 3.449 ----- ----- 0.028 ----- -0.149 RESID 124 (G): 1.250 ----- ----- 0.379 ----- 0.670 RESID 125 (L): 2.996 -0.255 ----- 0.245 0.101 0.722 RESID 126 (G): -0.058 ----- ----- 0.781 ----- -0.420 RESID 127 (G): 1.321 ----- ----- 0.215 ----- 0.317 RESID 128 (Y): -1.114 -0.359 ----- 1.490 -0.844 -0.039 RESID 129 (M): -3.124 -0.338 ----- -0.265 -1.957 -0.139 RESID 130 (L): -6.585 -0.562 ----- -1.234 1.675 -0.639 RESID 131 (G): 0.691 ----- ----- -0.341 ----- 0.771 RESID 132 (S): -6.297 -0.025 ----- -0.628 0.403 -0.059 RESID 133 (A): -2.358 -0.494 ----- 2.438 -3.192 0.415 RESID 134 (M): 3.208 -0.052 ----- -0.663 1.580 0.640 RESID 135 (S): -1.366 0.005 ----- -1.540 0.071 -0.181 RESID 136 (R): 7.789 ----- ----- 1.075 ----- 0.883 RESID 137 (P): ----- -0.159 ----- -0.577 -0.051 ----- RESID 138 (I): -2.772 -0.620 ----- 1.613 -4.700 0.297 RESID 139 (I): 1.557 -0.392 ----- -1.643 -1.300 -2.576 RESID 140 (H): -4.084 0.100 ----- -1.890 -2.151 -0.197 RESID 141 (F): -1.060 -0.248 ----- 0.182 1.760 1.707 RESID 142 (G): 6.243 ----- ----- 0.144 ----- 0.532 RESID 143 (S): -4.060 -0.087 ----- -0.050 0.271 -1.064 RESID 144 (D): 1.691 -0.056 ----- 0.661 -0.505 0.102 RESID 145 (Y): -2.235 0.069 ----- -0.670 -0.443 0.324 RESID 146 (E): 1.557 -0.464 ----- -0.225 1.000 -0.891 RESID 147 (D): -0.875 -0.168 ----- 1.665 -0.976 0.571 RESID 148 (R): 0.597 -0.187 ----- 0.906 -0.423 -0.134 RESID 149 (Y): 0.303 -0.147 ----- 0.274 -0.181 -0.220 RESID 150 (Y): 1.786 -0.029 ----- 2.147 -0.141 0.699 RESID 151 (R): -1.890 0.000 ----- 1.737 0.337 0.481 RESID 152 (E): 1.215 0.182 ----- 0.503 0.123 0.602 RESID 153 (N): -4.666 0.113 ----- -0.684 2.852 -0.344 RESID 154 (M): 3.236 -0.772 ----- 1.035 -1.187 0.196 RESID 155 (H): -0.542 -0.227 ----- -0.288 -2.653 0.429 RESID 156 (R): 1.268 -0.242 ----- -0.725 -0.839 0.055 RESID 157 (Y): 2.226 0.448 ----- -3.122 -2.002 -0.140 RESID 158 (P): ----- -0.298 ----- 1.324 -0.421 ----- RESID 159 (N): 0.158 -0.119 ----- -1.859 -1.096 -0.193 RESID 160 (Q): -1.214 -0.215 ----- 0.437 2.268 -0.265 RESID 161 (V): 1.050 0.419 ----- -0.475 -0.960 0.588 RESID 162 (Y): 3.119 0.046 ----- 0.514 3.454 0.203 RESID 163 (Y): -6.461 ----- ----- 0.758 -0.313 -0.461 RESID 164 (R): 2.457 -0.225 ----- 0.033 -1.871 -1.116 RESID 165 (P): ----- -0.066 ----- 0.210 2.402 ----- RESID 166 (M): -0.417 ----- ----- ----- ----- 0.646 RESID 170 (S): ----- 0.071 ----- -0.130 -0.071 ----- RESID 171 (N): ----- -0.173 ----- 0.278 -0.658 ----- RESID 172 (Q): -1.499 ----- ----- 1.220 0.586 0.012 RESID 173 (N): -3.310 -0.205 ----- 0.810 -0.196 0.194 RESID 174 (N): 0.659 ----- ----- -0.300 ----- 0.010 RESID 175 (F): ----- ----- ----- -0.132 -0.048 ----- RESID 176 (V): 2.283 -0.103 ----- 2.297 1.206 0.709 RESID 177 (H): -0.771 0.038 ----- -0.770 -1.570 0.633 RESID 178 (D): -1.943 0.032 ----- 0.312 0.476 -0.002 RESID 179 (C): 1.106 0.256 ----- -3.405 15.010 0.279 RESID 180 (V): 3.646 -0.023 ----- -0.675 0.885 1.557 RESID 181 (N): -2.208 -0.129 ----- 0.265 0.600 -0.161 RESID 182 (I): -0.119 0.027 ----- -2.053 -0.033 0.826 RESID 183 (T): 1.083 -0.065 ----- 1.412 -0.176 0.259 RESID 184 (I): -1.172 -0.054 ----- 1.664 -0.324 -0.128 RESID 185 (K): 1.629 ----- ----- 0.753 0.116 -0.151 RESID 186 (Q): -1.914 0.191 ----- -1.069 0.086 0.450 RESID 187 (H): 0.581 0.312 ----- -1.201 0.616 0.396 RESID 188 (T): -2.321 0.620 ----- -0.225 0.724 0.124 RESID 189 (V): 0.756 0.265 ----- -1.108 1.399 0.064 RESID 190 (T): -0.561 0.176 ----- -2.890 0.731 0.399 RESID 191 (T): -0.766 0.052 ----- -2.010 1.026 0.162 RESID 192 (T): -2.261 0.046 ----- -2.786 0.881 -0.370 RESID 193 (T): -1.789 0.091 ----- -1.522 0.144 0.080 RESID 194 (K): 0.476 0.006 ----- 0.324 -0.244 0.232 RESID 195 (G): -0.191 ----- ----- -0.134 ----- 0.679 RESID 196 (E): 0.294 -0.041 ----- 0.063 -0.524 -0.866 RESID 197 (N): 0.231 -0.332 ----- 0.075 1.328 -0.167 RESID 198 (F): -0.472 0.142 ----- 1.262 -0.734 0.647 RESID 199 (T): 3.434 0.041 ----- 0.156 0.419 0.290 RESID 200 (E): -1.244 -0.086 ----- -0.573 -0.270 0.094 RESID 201 (T): 1.028 -0.333 ----- 0.678 0.554 -0.308 RESID 202 (D): -3.310 -0.191 ----- -0.268 0.776 -0.555 RESID 203 (V): -0.886 -0.337 ----- 1.467 -0.404 0.216 RESID 204 (K): -0.321 -0.014 ----- 0.135 -0.337 -0.022 RESID 205 (M): -0.275 -0.046 ----- 1.868 0.562 -0.264 RESID 206 (M): 2.621 -0.258 ----- 1.144 1.480 0.367 RESID 207 (E): -1.684 -0.299 ----- 1.386 -1.190 0.308 RESID 208 (R): -2.050 -0.024 ----- -0.132 0.009 -0.631 RESID 209 (M): 2.987 -0.365 ----- 0.391 -0.444 0.535 RESID 210 (V): 2.472 -0.138 ----- 0.699 0.826 1.796 RESID 211 (E): -0.423 -0.297 ----- 1.526 -0.656 -0.142 RESID 212 (Q): -3.084 -0.081 ----- 1.091 -0.725 -0.804 RESID 213 (M): -1.949 0.030 ----- 0.810 -0.319 -0.083 RESID 214 (C): 1.510 0.063 ----- -1.962 16.300 1.659 RESID 215 (I): 2.648 -0.091 ----- 0.901 0.079 0.592 RESID 216 (T): 3.014 -0.079 ----- 0.803 1.433 -0.519 RESID 217 (Q): -0.184 -0.374 ----- -0.724 -0.033 0.512 RESID 218 (Y): 0.726 0.482 ----- 0.220 -0.414 0.548 RESID 219 (E): 2.196 -0.014 ----- -0.405 -0.674 0.450 RESID 220 (R): -0.610 -0.000 ----- -0.482 0.198 -0.521 RESID 221 (E): 0.227 -0.096 ----- -0.709 0.930 0.260 RESID 222 (S): -0.012 -0.166 ----- -0.556 -0.091 0.616 RESID 223 (Q): 0.460 -0.117 ----- 0.012 -0.267 -0.526 RESID 224 (A): -1.018 -0.223 ----- 0.458 0.259 -0.863 RESID 225 (Y): -0.791 -0.097 ----- 0.020 0.063 0.401 RESID 226 (Y): 0.124 -0.170 ----- 2.713 -0.464 0.292 RESID 227 (Q): 0.308 0.043 ----- -0.365 -0.245 0.644 RESID 228 (R): 1.412 0.342 ----- 0.292 2.564 -0.792 RESID 229 (G): 0.982 ----- ----- 1.013 ----- 0.102 RESID 230 (S): 0.310 0.331 ----- -0.388 1.197 0.192 DATA CS_STAT_INFO N RMS: 2.388 ppm Count: 101 Average Difference: 0.062 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 108 Average Difference: 0.074 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 106 Average Difference: -0.057 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 2.569 ppm Count: 96 Average Difference: -0.326 +/- 2.561 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 101 Average Difference: -0.120 +/- 0.615 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 121.322 -1.698 RESID 121 (V): HA 4.111 4.111 4.499 -0.388 RESID 121 (V): CA 62.163 62.163 61.890 0.273 RESID 121 (V): CB 32.473 32.473 33.919 -1.446 RESID 121 (V): H 8.091 8.091 8.000 0.091 RESID 122 (V): N 124.582 124.582 124.215 0.367 RESID 122 (V): HA 4.070 4.070 4.324 -0.254 RESID 122 (V): CA 62.427 62.427 62.279 0.148 RESID 122 (V): CB 32.655 32.655 32.459 0.196 RESID 122 (V): H 8.224 8.224 8.510 -0.286 RESID 123 (G): N 113.420 113.420 112.471 0.949 RESID 123 (G): CA 45.376 45.376 45.623 -0.248 RESID 123 (G): H 8.528 8.528 8.812 -0.284 RESID 124 (G): N 108.438 108.438 108.706 -0.268 RESID 124 (G): CA 45.342 45.342 44.710 0.632 RESID 124 (G): H 8.228 8.228 8.253 -0.025 RESID 125 (L): N 121.917 121.917 124.003 -2.086 RESID 125 (L): HA 4.344 4.344 4.843 -0.499 RESID 125 (L): CA 54.900 54.900 54.791 0.110 RESID 125 (L): CB 42.609 42.609 42.073 0.536 RESID 125 (L): H 8.171 8.171 8.026 0.145 RESID 126 (G): N 109.965 109.965 111.507 -1.542 RESID 126 (G): CA 46.197 46.197 45.182 1.015 RESID 126 (G): H 8.468 8.468 8.112 0.356 RESID 127 (G): N 108.830 108.830 109.202 -0.372 RESID 127 (G): CA 45.163 45.163 44.385 0.778 RESID 127 (G): H 8.282 8.282 8.340 -0.058 RESID 128 (Y): N 117.667 117.667 119.440 -1.773 RESID 128 (Y): HA 4.468 4.468 4.780 -0.312 RESID 128 (Y): CA 58.046 58.046 56.520 1.526 RESID 128 (Y): CB 40.257 40.257 39.845 0.412 RESID 128 (Y): H 7.700 7.700 7.649 0.051 RESID 129 (M): N 120.799 120.799 121.806 -1.007 RESID 129 (M): HA 4.501 4.501 4.584 -0.083 RESID 129 (M): CA 53.699 53.699 53.617 0.082 RESID 129 (M): CB 34.459 34.459 34.839 -0.380 RESID 129 (M): H 8.984 8.984 8.943 0.041 RESID 130 (L): N 121.559 121.559 124.637 -3.078 RESID 130 (L): HA 4.460 4.460 5.016 -0.556 RESID 130 (L): CA 53.104 53.104 54.166 -1.062 RESID 130 (L): CB 43.706 43.706 42.910 0.796 RESID 130 (L): H 8.037 8.037 8.455 -0.418 RESID 131 (G): N 114.981 114.981 113.907 1.074 RESID 131 (G): CA 44.810 44.810 45.056 -0.245 RESID 131 (G): H 9.293 9.293 8.470 0.823 RESID 132 (S): N 113.682 113.682 120.063 -6.381 RESID 132 (S): HA 4.391 4.391 4.334 0.057 RESID 132 (S): CA 58.520 58.520 58.911 -0.391 RESID 132 (S): CB 64.166 64.166 63.421 0.745 RESID 132 (S): H 8.348 8.348 8.473 -0.125 RESID 133 (A): N 125.770 125.770 127.207 -1.437 RESID 133 (A): HA 4.384 4.384 4.965 -0.581 RESID 133 (A): CA 52.931 52.931 50.397 2.534 RESID 133 (A): CB 18.465 18.465 22.126 -3.661 RESID 133 (A): H 8.755 8.755 8.124 0.631 RESID 134 (M): N 120.750 120.750 118.466 2.284 RESID 134 (M): HA 4.734 4.734 4.690 0.044 RESID 134 (M): CA 53.845 53.845 54.949 -1.103 RESID 134 (M): CB 37.222 37.222 35.183 2.039 RESID 134 (M): H 8.676 8.676 8.112 0.564 RESID 135 (S): N 116.137 116.137 118.399 -2.262 RESID 135 (S): HA 4.309 4.309 4.365 -0.056 RESID 135 (S): CA 59.074 59.074 60.017 -0.942 RESID 135 (S): CB 63.575 63.575 63.539 0.036 RESID 135 (S): H 8.416 8.416 8.472 -0.056 RESID 136 (R): N 126.711 126.711 120.277 6.434 RESID 136 (R): CA 54.895 54.895 53.634 1.261 RESID 136 (R): H 8.580 8.580 7.779 0.801 RESID 137 (P): HA 4.413 4.413 4.552 -0.139 RESID 137 (P): CA 62.145 62.145 62.576 -0.431 RESID 137 (P): CB 32.271 32.271 32.164 0.107 RESID 138 (I): N 122.330 122.330 122.997 -0.667 RESID 138 (I): HA 4.139 4.139 4.643 -0.504 RESID 138 (I): CA 60.892 60.892 58.849 2.043 RESID 138 (I): CB 36.300 36.300 41.417 -5.117 RESID 138 (I): H 8.670 8.670 8.392 0.278 RESID 139 (I): N 126.938 126.938 125.523 1.415 RESID 139 (I): HA 3.890 3.890 4.213 -0.323 RESID 139 (I): CA 58.520 58.520 60.133 -1.613 RESID 139 (I): CB 38.829 38.829 39.249 -0.420 RESID 139 (I): H 6.219 6.219 8.682 -2.463 RESID 140 (H): N 121.930 121.930 126.583 -4.653 RESID 140 (H): HA 4.935 4.935 4.763 0.172 RESID 140 (H): CA 54.082 54.082 55.643 -1.561 RESID 140 (H): CB 29.585 29.585 31.583 -1.998 RESID 140 (H): H 8.180 8.180 8.546 -0.366 RESID 141 (F): N 124.229 124.229 125.211 -0.982 RESID 141 (F): HA 4.302 4.302 4.633 -0.331 RESID 141 (F): CA 59.367 59.367 59.537 -0.170 RESID 141 (F): CB 41.594 41.594 40.101 1.493 RESID 141 (F): H 10.365 10.365 7.992 2.373 RESID 142 (G): N 108.824 108.824 102.910 5.914 RESID 142 (G): CA 45.714 45.714 45.542 0.172 RESID 142 (G): H 8.965 8.965 9.088 -0.123 RESID 143 (S): N 111.850 111.850 114.956 -3.106 RESID 143 (S): HA 4.770 4.770 4.839 -0.069 RESID 143 (S): CA 56.657 56.657 56.574 0.083 RESID 143 (S): CB 66.165 66.165 65.885 0.280 RESID 143 (S): H 7.257 7.257 8.463 -1.206 RESID 144 (D): N 124.733 124.733 121.647 3.086 RESID 144 (D): HA 4.470 4.470 4.426 0.044 RESID 144 (D): CA 57.549 57.549 57.482 0.067 RESID 144 (D): CB 40.505 40.505 40.730 -0.225 RESID 144 (D): H 9.003 9.003 8.934 0.069 RESID 145 (Y): N 118.819 118.819 121.158 -2.339 RESID 145 (Y): HA 4.168 4.168 4.040 0.128 RESID 145 (Y): CA 61.468 61.468 62.257 -0.789 RESID 145 (Y): CB 37.912 37.912 38.341 -0.429 RESID 145 (Y): H 8.534 8.534 8.415 0.119 RESID 146 (E): N 119.247 119.247 117.535 1.712 RESID 146 (E): HA 3.565 3.565 3.966 -0.401 RESID 146 (E): CA 59.808 59.808 59.911 -0.103 RESID 146 (E): CB 30.059 30.059 28.989 1.070 RESID 146 (E): H 7.675 7.675 8.439 -0.764 RESID 147 (D): N 119.643 119.643 120.998 -1.355 RESID 147 (D): HA 4.646 4.646 4.749 -0.103 RESID 147 (D): CA 58.503 58.503 57.172 1.331 RESID 147 (D): CB 40.171 40.171 41.164 -0.993 RESID 147 (D): H 8.200 8.200 7.427 0.773 RESID 148 (R): N 120.244 120.244 119.591 0.653 RESID 148 (R): HA 4.000 4.000 4.074 -0.074 RESID 148 (R): CA 59.636 59.636 59.327 0.309 RESID 148 (R): CB 30.059 30.059 30.479 -0.420 RESID 148 (R): H 8.178 8.178 8.412 -0.234 RESID 149 (Y): N 121.408 121.408 121.025 0.383 RESID 149 (Y): HA 3.803 3.803 4.038 -0.235 RESID 149 (Y): CA 62.247 62.247 61.510 0.737 RESID 149 (Y): CB 38.118 38.118 38.242 -0.124 RESID 149 (Y): H 8.283 8.283 8.432 -0.149 RESID 150 (Y): N 120.797 120.797 119.475 1.322 RESID 150 (Y): HA 4.068 4.068 4.123 -0.055 RESID 150 (Y): CA 63.117 63.117 60.914 2.203 RESID 150 (Y): CB 38.257 38.257 38.444 -0.187 RESID 150 (Y): H 8.948 8.948 8.411 0.537 RESID 151 (R): N 118.057 118.057 116.644 1.413 RESID 151 (R): HA 3.909 3.909 3.731 0.178 RESID 151 (R): CA 60.050 60.050 57.885 2.165 RESID 151 (R): CB 29.901 29.901 29.635 0.266 RESID 151 (R): H 7.976 7.976 7.688 0.288 RESID 152 (E): N 116.916 116.916 116.714 0.202 RESID 152 (E): HA 4.049 4.049 4.223 -0.174 RESID 152 (E): CA 58.125 58.125 58.126 -0.001 RESID 152 (E): CB 29.743 29.743 30.189 -0.446 RESID 152 (E): H 8.162 8.162 7.653 0.509 RESID 153 (N): N 114.867 114.867 117.292 -2.425 RESID 153 (N): HA 4.231 4.231 4.482 -0.251 RESID 153 (N): CA 54.800 54.800 54.390 0.410 RESID 153 (N): CB 41.041 41.041 39.003 2.038 RESID 153 (N): H 7.602 7.602 7.418 0.184 RESID 154 (M): N 119.633 119.633 117.763 1.870 RESID 154 (M): HA 3.339 3.339 3.518 -0.179 RESID 154 (M): CA 59.333 59.333 58.868 0.465 RESID 154 (M): CB 30.533 30.533 31.222 -0.689 RESID 154 (M): H 8.105 8.105 7.915 0.190 RESID 155 (H): N 115.385 115.385 117.229 -1.844 RESID 155 (H): HA 4.088 4.088 4.213 -0.125 RESID 155 (H): CA 57.809 57.809 58.238 -0.429 RESID 155 (H): CB 27.373 27.373 29.438 -2.065 RESID 155 (H): H 8.026 8.026 7.451 0.575 RESID 156 (R): N 118.115 118.115 116.772 1.343 RESID 156 (R): HA 4.094 4.094 4.495 -0.401 RESID 156 (R): CA 56.183 56.183 54.920 1.263 RESID 156 (R): CB 30.770 30.770 29.988 0.781 RESID 156 (R): H 7.540 7.540 7.507 0.033 RESID 157 (Y): N 121.930 121.930 121.233 0.697 RESID 157 (Y): HA 4.922 4.922 4.441 0.481 RESID 157 (Y): CA 52.388 52.388 54.379 -1.991 RESID 157 (Y): CB 35.150 35.150 37.360 -2.210 RESID 157 (Y): H 7.513 7.513 7.573 -0.060 RESID 158 (P): HA 4.315 4.315 4.486 -0.171 RESID 158 (P): CA 63.737 63.737 62.607 1.130 RESID 158 (P): CB 32.388 32.388 32.770 -0.382 RESID 159 (N): N 114.595 114.595 114.802 -0.207 RESID 159 (N): HA 4.655 4.655 4.690 -0.035 RESID 159 (N): CA 51.711 51.711 53.543 -1.832 RESID 159 (N): CB 38.355 38.355 39.998 -1.643 RESID 159 (N): H 8.330 8.330 8.422 -0.092 RESID 160 (Q): N 113.853 113.853 115.826 -1.973 RESID 160 (Q): HA 4.479 4.479 4.551 -0.072 RESID 160 (Q): CA 54.184 54.184 54.049 0.135 RESID 160 (Q): CB 34.167 34.167 31.524 2.643 RESID 160 (Q): H 7.193 7.193 7.430 -0.237 RESID 161 (V): N 113.073 113.073 112.867 0.206 RESID 161 (V): HA 4.872 4.872 4.317 0.555 RESID 161 (V): CA 58.974 58.974 59.164 -0.190 RESID 161 (V): CB 33.405 33.405 34.086 -0.681 RESID 161 (V): H 8.483 8.483 8.269 0.214 RESID 162 (Y): N 121.506 121.506 119.027 2.479 RESID 162 (Y): HA 5.497 5.497 5.421 0.076 RESID 162 (Y): CA 57.041 57.041 56.057 0.984 RESID 162 (Y): CB 42.147 42.147 39.015 3.132 RESID 162 (Y): H 8.442 8.442 7.876 0.566 RESID 163 (Y): N 111.147 111.147 116.970 -5.823 RESID 163 (Y): CA 56.213 56.213 55.354 0.859 RESID 163 (Y): CB 40.270 40.270 41.694 -1.424 RESID 163 (Y): H 8.533 8.533 8.862 -0.329 RESID 164 (R): N 121.055 121.055 122.388 -1.333 RESID 164 (R): HA 4.592 4.592 5.184 -0.592 RESID 164 (R): CA 53.140 53.140 52.685 0.455 RESID 164 (R): CB 29.971 29.971 30.295 -0.324 RESID 164 (R): H 7.999 7.999 8.797 -0.798 RESID 165 (P): HA 4.490 4.490 4.634 -0.144 RESID 165 (P): CA 63.264 63.264 63.601 -0.337 RESID 165 (P): CB 32.587 32.587 31.531 1.056 RESID 166 (M): N 120.703 120.703 124.482 -3.779 RESID 166 (M): H 8.846 8.846 8.164 0.682 RESID 170 (S): HA 4.557 4.557 4.106 0.451 RESID 170 (S): CA 59.140 59.140 58.934 0.206 RESID 170 (S): CB 64.140 64.140 62.413 1.727 RESID 171 (N): HA 4.751 4.751 4.949 -0.198 RESID 171 (N): CA 52.388 52.388 52.799 -0.411 RESID 171 (N): CB 39.935 39.935 39.932 0.003 RESID 172 (Q): N 120.384 120.384 124.598 -4.214 RESID 172 (Q): CA 59.367 59.367 56.973 2.394 RESID 172 (Q): CB 29.065 29.065 29.567 -0.502 RESID 172 (Q): H 8.644 8.644 8.733 -0.089 RESID 173 (N): N 116.790 116.790 118.469 -1.679 RESID 173 (N): HA 4.222 4.222 4.514 -0.292 RESID 173 (N): CA 56.650 56.650 55.874 0.776 RESID 173 (N): CB 37.912 37.912 38.080 -0.168 RESID 173 (N): H 8.343 8.343 8.878 -0.535 RESID 174 (N): N 118.443 118.443 117.443 1.000 RESID 174 (N): CA 56.013 56.013 57.009 -0.996 RESID 174 (N): H 8.573 8.573 8.646 -0.073 RESID 175 (F): CA 60.988 60.988 61.321 -0.333 RESID 175 (F): CB 39.335 39.335 39.292 0.043 RESID 176 (V): N 120.397 120.397 120.067 0.330 RESID 176 (V): HA 3.482 3.482 3.615 -0.133 RESID 176 (V): CA 67.760 67.760 66.930 0.830 RESID 176 (V): CB 32.042 32.042 31.814 0.228 RESID 176 (V): H 8.872 8.872 7.702 1.170 RESID 177 (H): N 116.896 116.896 117.149 -0.253 RESID 177 (H): HA 4.267 4.267 4.298 -0.031 RESID 177 (H): CA 59.401 59.401 59.978 -0.577 RESID 177 (H): CB 28.400 28.400 30.181 -1.781 RESID 177 (H): H 8.325 8.325 7.856 0.469 RESID 178 (D): N 118.617 118.617 120.778 -2.161 RESID 178 (D): HA 4.507 4.507 4.467 0.040 RESID 178 (D): CA 57.373 57.373 57.867 -0.494 RESID 178 (D): CB 41.219 41.219 41.061 0.158 RESID 178 (D): H 7.690 7.690 8.219 -0.529 RESID 179 (C): N 119.193 119.193 116.838 2.355 RESID 179 (C): HA 4.714 4.714 4.635 0.079 RESID 179 (C): CA 58.690 58.690 60.370 -1.680 RESID 179 (C): CB 40.804 40.804 25.832 14.972 RESID 179 (C): H 8.014 8.014 7.710 0.304 RESID 180 (V): N 124.999 124.999 122.860 2.139 RESID 180 (V): HA 3.616 3.616 3.543 0.073 RESID 180 (V): CA 66.078 66.078 66.720 -0.642 RESID 180 (V): CB 31.912 31.912 30.655 1.257 RESID 180 (V): H 9.061 9.061 7.447 1.614 RESID 181 (N): N 116.182 116.182 118.625 -2.443 RESID 181 (N): HA 4.280 4.280 4.372 -0.092 RESID 181 (N): CA 56.556 56.556 56.316 0.240 RESID 181 (N): CB 38.908 38.908 38.247 0.661 RESID 181 (N): H 7.596 7.596 8.195 -0.599 RESID 182 (I): N 118.815 118.815 118.675 0.140 RESID 182 (I): HA 3.714 3.714 3.698 0.016 RESID 182 (I): CA 62.304 62.304 63.963 -1.659 RESID 182 (I): CB 36.703 36.703 36.277 0.426 RESID 182 (I): H 8.678 8.678 8.264 0.414 RESID 183 (T): N 118.111 118.111 117.388 0.723 RESID 183 (T): HA 4.023 4.023 4.198 -0.175 RESID 183 (T): CA 68.647 68.647 67.326 1.321 RESID 183 (T): CB 68.680 68.680 68.707 -0.027 RESID 183 (T): H 8.106 8.106 7.888 0.218 RESID 184 (I): N 120.492 120.492 122.038 -1.546 RESID 184 (I): HA 3.664 3.664 3.741 -0.077 RESID 184 (I): CA 65.418 65.418 63.684 1.734 RESID 184 (I): CB 36.531 36.531 36.581 -0.050 RESID 184 (I): H 8.430 8.430 8.661 -0.231 RESID 185 (K): N 123.000 123.000 121.591 1.409 RESID 185 (K): CA 60.147 60.147 60.001 0.146 RESID 185 (K): CB 32.429 32.429 32.228 0.201 RESID 185 (K): H 8.008 8.008 8.395 -0.387 RESID 186 (Q): N 116.514 116.514 119.259 -2.745 RESID 186 (Q): HA 3.995 3.995 3.865 0.130 RESID 186 (Q): CA 57.741 57.741 58.707 -0.966 RESID 186 (Q): CB 28.187 28.187 28.027 0.160 RESID 186 (Q): H 8.353 8.353 8.071 0.282 RESID 187 (H): N 117.714 117.714 117.958 -0.244 RESID 187 (H): HA 4.593 4.593 4.337 0.256 RESID 187 (H): CA 58.904 58.904 60.188 -1.284 RESID 187 (H): CB 31.026 31.026 30.485 0.541 RESID 187 (H): H 8.131 8.131 8.432 -0.301 RESID 188 (T): N 112.803 112.803 115.184 -2.381 RESID 188 (T): HA 4.179 4.179 4.344 -0.165 RESID 188 (T): CA 65.160 65.160 66.427 -1.266 RESID 188 (T): CB 69.167 69.167 68.631 0.536 RESID 188 (T): H 8.208 8.208 8.210 -0.002 RESID 189 (V): N 122.231 122.231 122.394 -0.163 RESID 189 (V): HA 3.983 3.983 3.721 0.262 RESID 189 (V): CA 65.189 65.189 66.939 -1.750 RESID 189 (V): CB 31.981 31.981 31.270 0.711 RESID 189 (V): H 7.961 7.961 8.259 -0.298 RESID 190 (T): N 115.336 115.336 114.890 0.446 RESID 190 (T): HA 4.206 4.206 4.104 0.102 RESID 190 (T): CA 64.314 64.314 66.413 -2.099 RESID 190 (T): CB 69.159 69.159 68.415 0.744 RESID 190 (T): H 8.064 8.064 7.686 0.378 RESID 191 (T): N 114.576 114.576 116.993 -2.417 RESID 191 (T): HA 4.170 4.170 4.088 0.082 RESID 191 (T): CA 64.189 64.189 66.417 -2.228 RESID 191 (T): CB 69.009 69.009 68.424 0.585 RESID 191 (T): H 7.996 7.996 7.817 0.179 RESID 192 (T): N 116.916 116.916 118.668 -1.752 RESID 192 (T): HA 4.359 4.359 4.396 -0.037 RESID 192 (T): CA 64.201 64.201 65.906 -1.705 RESID 192 (T): CB 69.159 69.159 68.283 0.876 RESID 192 (T): H 8.139 8.139 8.323 -0.184 RESID 193 (T): N 115.788 115.788 118.609 -2.821 RESID 193 (T): HA 4.217 4.217 4.082 0.135 RESID 193 (T): CA 63.839 63.839 65.137 -1.298 RESID 193 (T): CB 69.002 69.002 68.653 0.349 RESID 193 (T): H 7.843 7.843 7.934 -0.091 RESID 194 (K): N 120.872 120.872 118.713 2.159 RESID 194 (K): HA 4.339 4.339 4.301 0.038 RESID 194 (K): CA 56.454 56.454 56.223 0.231 RESID 194 (K): CB 32.636 32.636 32.781 -0.145 RESID 194 (K): H 7.739 7.739 7.543 0.196 RESID 195 (G): N 108.815 108.815 107.279 1.536 RESID 195 (G): CA 45.511 45.511 44.984 0.527 RESID 195 (G): H 8.041 8.041 7.919 0.122 RESID 196 (E): N 120.018 120.018 121.937 -1.919 RESID 196 (E): HA 4.209 4.209 4.216 -0.007 RESID 196 (E): CA 55.742 55.742 56.197 -0.455 RESID 196 (E): CB 30.673 30.673 30.333 0.340 RESID 196 (E): H 7.605 7.605 7.796 -0.191 RESID 197 (N): N 119.624 119.624 120.801 -1.177 RESID 197 (N): HA 4.621 4.621 4.703 -0.082 RESID 197 (N): CA 52.828 52.828 51.977 0.851 RESID 197 (N): CB 40.491 40.491 40.966 -0.475 RESID 197 (N): H 8.389 8.389 8.288 0.101 RESID 198 (F): N 121.886 121.886 119.468 2.418 RESID 198 (F): HA 5.266 5.266 4.797 0.469 RESID 198 (F): CA 56.827 56.827 56.850 -0.023 RESID 198 (F): CB 40.098 40.098 40.911 -0.813 RESID 198 (F): H 8.604 8.604 8.579 0.025 RESID 199 (T): N 116.137 116.137 114.171 1.966 RESID 199 (T): HA 4.604 4.604 4.589 0.015 RESID 199 (T): CA 60.455 60.455 60.919 -0.464 RESID 199 (T): CB 72.222 72.222 71.500 0.722 RESID 199 (T): H 9.532 9.532 8.921 0.611 RESID 200 (E): N 119.964 119.964 122.228 -2.264 RESID 200 (E): HA 4.051 4.051 4.016 0.035 RESID 200 (E): CA 59.877 59.877 61.127 -1.250 RESID 200 (E): CB 28.787 28.787 28.960 -0.173 RESID 200 (E): H 9.094 9.094 8.995 0.099 RESID 201 (T): N 116.175 116.175 114.924 1.251 RESID 201 (T): HA 3.777 3.777 4.105 -0.328 RESID 201 (T): CA 66.979 66.979 66.337 0.642 RESID 201 (T): CB 68.609 68.609 68.009 0.600 RESID 201 (T): H 7.908 7.908 8.125 -0.217 RESID 202 (D): N 119.979 119.979 123.267 -3.288 RESID 202 (D): HA 4.606 4.606 4.741 -0.135 RESID 202 (D): CA 58.057 58.057 57.973 0.084 RESID 202 (D): CB 41.747 41.747 40.680 1.067 RESID 202 (D): H 7.440 7.440 7.935 -0.495 RESID 203 (V): N 119.217 119.217 119.380 -0.163 RESID 203 (V): HA 3.235 3.235 3.485 -0.250 RESID 203 (V): CA 67.951 67.951 66.285 1.666 RESID 203 (V): CB 31.269 31.269 31.506 -0.237 RESID 203 (V): H 8.181 8.181 8.001 0.180 RESID 204 (K): N 119.368 119.368 119.964 -0.596 RESID 204 (K): HA 4.053 4.053 4.088 -0.035 RESID 204 (K): CA 59.526 59.526 58.774 0.752 RESID 204 (K): CB 32.165 32.165 32.043 0.122 RESID 204 (K): H 7.766 7.766 7.499 0.267 RESID 205 (M): N 118.449 118.449 119.352 -0.903 RESID 205 (M): HA 4.212 4.212 4.245 -0.033 RESID 205 (M): CA 59.932 59.932 57.871 2.061 RESID 205 (M): CB 33.078 33.078 32.173 0.905 RESID 205 (M): H 8.208 8.208 8.587 -0.379 RESID 206 (M): N 118.457 118.457 115.137 3.320 RESID 206 (M): HA 3.628 3.628 3.926 -0.298 RESID 206 (M): CA 60.147 60.147 58.516 1.631 RESID 206 (M): CB 32.777 32.777 31.219 1.558 RESID 206 (M): H 8.731 8.731 8.367 0.364 RESID 207 (E): N 119.394 119.394 121.666 -2.272 RESID 207 (E): HA 3.672 3.672 3.936 -0.264 RESID 207 (E): CA 60.742 60.742 59.181 1.561 RESID 207 (E): CB 28.448 28.448 29.762 -1.314 RESID 207 (E): H 8.650 8.650 8.078 0.572 RESID 208 (R): N 117.131 117.131 120.235 -3.104 RESID 208 (R): HA 4.163 4.163 4.102 0.061 RESID 208 (R): CA 58.283 58.283 58.397 -0.113 RESID 208 (R): CB 30.101 30.101 29.887 0.214 RESID 208 (R): H 7.205 7.205 8.408 -1.203 RESID 209 (M): N 120.120 120.120 116.635 3.485 RESID 209 (M): HA 3.852 3.852 4.059 -0.207 RESID 209 (M): CA 59.571 59.571 59.207 0.364 RESID 209 (M): CB 32.042 32.042 32.206 -0.164 RESID 209 (M): H 8.377 8.377 7.950 0.427 RESID 210 (V): N 119.588 119.588 116.882 2.706 RESID 210 (V): HA 3.687 3.687 3.628 0.059 RESID 210 (V): CA 66.016 66.016 66.223 -0.207 RESID 210 (V): CB 31.497 31.497 30.909 0.588 RESID 210 (V): H 9.566 9.566 7.384 2.182 RESID 211 (E): N 121.174 121.174 120.451 0.723 RESID 211 (E): HA 3.566 3.566 3.778 -0.212 RESID 211 (E): CA 61.072 61.072 59.767 1.304 RESID 211 (E): CB 28.921 28.921 29.378 -0.458 RESID 211 (E): H 7.856 7.856 8.355 -0.499 RESID 212 (Q): N 114.809 114.809 118.775 -3.966 RESID 212 (Q): HA 3.964 3.964 4.058 -0.094 RESID 212 (Q): CA 58.927 58.927 58.300 0.627 RESID 212 (Q): CB 27.583 27.583 28.433 -0.851 RESID 212 (Q): H 7.004 7.004 7.978 -0.974 RESID 213 (M): N 119.613 119.613 119.596 0.017 RESID 213 (M): HA 4.146 4.146 4.031 0.115 RESID 213 (M): CA 59.842 59.842 59.825 0.017 RESID 213 (M): CB 31.911 31.911 32.512 -0.601 RESID 213 (M): H 8.015 8.015 8.298 -0.283 RESID 214 (C): N 119.258 119.258 118.280 0.978 RESID 214 (C): HA 4.259 4.259 4.131 0.128 RESID 214 (C): CA 60.011 60.011 63.289 -3.278 RESID 214 (C): CB 42.063 42.063 25.881 16.183 RESID 214 (C): H 9.279 9.279 7.898 1.381 RESID 215 (I): N 123.891 123.891 120.232 3.659 RESID 215 (I): HA 3.546 3.546 3.806 -0.260 RESID 215 (I): CA 66.428 66.428 65.744 0.684 RESID 215 (I): CB 37.814 37.814 37.624 0.190 RESID 215 (I): H 8.195 8.195 7.766 0.429 RESID 216 (T): N 118.815 118.815 115.835 2.980 RESID 216 (T): HA 3.918 3.918 3.958 -0.040 RESID 216 (T): CA 67.400 67.400 66.641 0.759 RESID 216 (T): CB 69.608 69.608 68.028 1.580 RESID 216 (T): H 8.091 8.091 8.361 -0.270 RESID 217 (Q): N 122.330 122.330 122.300 0.030 RESID 217 (Q): HA 3.625 3.625 3.877 -0.252 RESID 217 (Q): CA 58.622 58.622 59.329 -0.707 RESID 217 (Q): CB 28.134 28.134 28.052 0.082 RESID 217 (Q): H 8.742 8.742 8.242 0.500 RESID 218 (Y): N 121.548 121.548 118.610 2.938 RESID 218 (Y): HA 4.532 4.532 4.257 0.275 RESID 218 (Y): CA 61.976 61.976 61.248 0.728 RESID 218 (Y): CB 37.912 37.912 38.002 -0.090 RESID 218 (Y): H 8.565 8.565 7.529 1.036 RESID 219 (E): N 120.789 120.789 119.191 1.598 RESID 219 (E): HA 3.746 3.746 4.007 -0.261 RESID 219 (E): CA 59.356 59.356 59.392 -0.035 RESID 219 (E): CB 28.324 28.324 29.422 -1.098 RESID 219 (E): H 8.273 8.273 7.746 0.527 RESID 220 (R): N 119.196 119.196 118.586 0.610 RESID 220 (R): HA 3.960 3.960 4.046 -0.086 RESID 220 (R): CA 59.266 59.266 59.251 0.015 RESID 220 (R): CB 30.337 30.337 30.213 0.124 RESID 220 (R): H 7.953 7.953 8.280 -0.327 RESID 221 (E): N 118.869 118.869 118.986 -0.117 RESID 221 (E): HA 4.008 4.008 3.809 0.199 RESID 221 (E): CA 57.967 57.967 58.949 -0.982 RESID 221 (E): CB 29.708 29.708 29.093 0.615 RESID 221 (E): H 8.319 8.319 7.846 0.473 RESID 222 (S): N 115.760 115.760 114.288 1.472 RESID 222 (S): HA 3.902 3.902 4.266 -0.364 RESID 222 (S): CA 61.231 61.231 61.154 0.077 RESID 222 (S): CB 62.761 62.761 63.243 -0.482 RESID 222 (S): H 8.364 8.364 7.443 0.921 RESID 223 (Q): N 120.369 120.369 120.878 -0.509 RESID 223 (Q): HA 4.099 4.099 4.289 -0.190 RESID 223 (Q): CA 58.114 58.114 58.374 -0.261 RESID 223 (Q): CB 28.370 28.370 28.389 -0.019 RESID 223 (Q): H 7.604 7.604 7.863 -0.259 RESID 224 (A): N 120.824 120.824 122.060 -1.236 RESID 224 (A): HA 4.152 4.152 4.080 0.072 RESID 224 (A): CA 54.154 54.154 53.879 0.275 RESID 224 (A): CB 18.645 18.645 18.180 0.465 RESID 224 (A): H 7.505 7.505 7.881 -0.376 RESID 225 (Y): N 119.164 119.164 115.717 3.447 RESID 225 (Y): HA 4.172 4.172 4.130 0.042 RESID 225 (Y): CA 60.252 60.252 60.271 -0.019 RESID 225 (Y): CB 38.994 38.994 37.859 1.135 RESID 225 (Y): H 7.990 7.990 7.152 0.838 RESID 226 (Y): N 118.218 118.218 116.879 1.339 RESID 226 (Y): HA 4.355 4.355 4.659 -0.304 RESID 226 (Y): CA 59.120 59.120 57.398 1.722 RESID 226 (Y): CB 38.207 38.207 39.324 -1.117 RESID 226 (Y): H 7.897 7.897 7.396 0.501 RESID 227 (Q): N 119.608 119.608 121.681 -2.073 RESID 227 (Q): HA 4.213 4.213 4.609 -0.396 RESID 227 (Q): CA 56.350 56.350 55.664 0.685 RESID 227 (Q): CB 28.912 28.912 30.216 -1.304 RESID 227 (Q): H 7.847 7.847 8.610 -0.763 RESID 228 (R): N 120.799 120.799 122.814 -2.015 RESID 228 (R): HA 4.244 4.244 4.719 -0.475 RESID 228 (R): CA 56.793 56.793 55.091 1.702 RESID 228 (R): CB 30.731 30.731 31.296 -0.565 RESID 228 (R): H 7.947 7.947 8.556 -0.609 RESID 229 (G): N 109.550 109.550 108.443 1.107 RESID 229 (G): CA 45.296 45.296 45.007 0.289 RESID 229 (G): H 8.244 8.244 8.675 -0.431 RESID 230 (S): N 115.760 115.760 117.996 -2.236 RESID 230 (S): HA 4.471 4.471 4.757 -0.286 RESID 230 (S): CA 58.249 58.249 58.354 -0.105 RESID 230 (S): CB 64.256 64.256 62.539 1.717 RESID 230 (S): H 8.117 8.117 8.168 -0.051 N HA C CA CB H RESID 122 (V): 0.367 -0.254 ----- 0.148 0.196 -0.286 RESID 123 (G): 0.949 ----- ----- -0.248 ----- -0.284 RESID 124 (G): -0.268 ----- ----- 0.632 ----- -0.025 RESID 125 (L): -2.086 -0.499 ----- 0.110 0.536 0.145 RESID 126 (G): -1.542 ----- ----- 1.015 ----- 0.356 RESID 127 (G): -0.372 ----- ----- 0.778 ----- -0.058 RESID 128 (Y): -1.773 -0.312 ----- 1.526 0.412 0.051 RESID 129 (M): -1.007 -0.083 ----- 0.082 -0.380 0.041 RESID 130 (L): -3.078 -0.556 ----- -1.062 0.796 -0.418 RESID 131 (G): 1.074 ----- ----- -0.245 ----- 0.823 RESID 132 (S): -6.381 0.057 ----- -0.391 0.745 -0.125 RESID 133 (A): -1.437 -0.581 ----- 2.534 -3.661 0.631 RESID 134 (M): 2.284 0.044 ----- -1.103 2.039 0.564 RESID 135 (S): -2.262 -0.056 ----- -0.942 0.036 -0.056 RESID 136 (R): 6.434 ----- ----- 1.261 ----- 0.801 RESID 137 (P): ----- -0.139 ----- -0.431 0.107 ----- RESID 138 (I): -0.667 -0.504 ----- 2.043 -5.117 0.278 RESID 139 (I): 1.415 -0.323 ----- -1.613 -0.420 -2.463 RESID 140 (H): -4.653 0.172 ----- -1.561 -1.998 -0.366 RESID 141 (F): -0.982 -0.331 ----- -0.170 1.493 2.373 RESID 142 (G): 5.914 ----- ----- 0.172 ----- -0.123 RESID 143 (S): -3.106 -0.069 ----- 0.083 0.280 -1.206 RESID 144 (D): 3.086 0.044 ----- 0.067 -0.225 0.069 RESID 145 (Y): -2.339 0.128 ----- -0.789 -0.429 0.119 RESID 146 (E): 1.712 -0.401 ----- -0.103 1.070 -0.764 RESID 147 (D): -1.355 -0.103 ----- 1.331 -0.993 0.773 RESID 148 (R): 0.653 -0.074 ----- 0.309 -0.420 -0.234 RESID 149 (Y): 0.383 -0.235 ----- 0.737 -0.124 -0.149 RESID 150 (Y): 1.322 -0.055 ----- 2.203 -0.187 0.537 RESID 151 (R): 1.413 0.178 ----- 2.165 0.266 0.288 RESID 152 (E): 0.202 -0.174 ----- -0.001 -0.446 0.509 RESID 153 (N): -2.425 -0.251 ----- 0.410 2.038 0.184 RESID 154 (M): 1.870 -0.179 ----- 0.465 -0.689 0.190 RESID 155 (H): -1.844 -0.125 ----- -0.429 -2.065 0.575 RESID 156 (R): 1.343 -0.401 ----- 1.263 0.781 0.033 RESID 157 (Y): 0.697 0.481 ----- -1.991 -2.210 -0.060 RESID 158 (P): ----- -0.171 ----- 1.130 -0.382 ----- RESID 159 (N): -0.207 -0.035 ----- -1.832 -1.643 -0.092 RESID 160 (Q): -1.973 -0.072 ----- 0.135 2.643 -0.237 RESID 161 (V): 0.206 0.555 ----- -0.190 -0.681 0.214 RESID 162 (Y): 2.479 0.076 ----- 0.984 3.132 0.566 RESID 163 (Y): -5.823 ----- ----- 0.859 -1.424 -0.329 RESID 164 (R): -1.333 -0.592 ----- 0.455 -0.324 -0.798 RESID 165 (P): ----- -0.144 ----- -0.337 1.056 ----- RESID 166 (M): -3.779 ----- ----- ----- ----- 0.682 RESID 170 (S): ----- 0.451 ----- 0.206 1.727 ----- RESID 171 (N): ----- -0.198 ----- -0.411 0.003 ----- RESID 172 (Q): -4.214 ----- ----- 2.394 -0.502 -0.089 RESID 173 (N): -1.679 -0.292 ----- 0.776 -0.168 -0.535 RESID 174 (N): 1.000 ----- ----- -0.996 ----- -0.073 RESID 175 (F): ----- ----- ----- -0.333 0.043 ----- RESID 176 (V): 0.330 -0.133 ----- 0.830 0.228 1.170 RESID 177 (H): -0.253 -0.031 ----- -0.577 -1.781 0.469 RESID 178 (D): -2.161 0.040 ----- -0.494 0.158 -0.529 RESID 179 (C): 2.355 0.079 ----- -1.680 14.972 0.304 RESID 180 (V): 2.139 0.073 ----- -0.642 1.257 1.614 RESID 181 (N): -2.443 -0.092 ----- 0.240 0.661 -0.599 RESID 182 (I): 0.140 0.016 ----- -1.659 0.426 0.414 RESID 183 (T): 0.723 -0.175 ----- 1.321 -0.027 0.218 RESID 184 (I): -1.546 -0.077 ----- 1.734 -0.050 -0.231 RESID 185 (K): 1.409 ----- ----- 0.146 0.201 -0.387 RESID 186 (Q): -2.745 0.130 ----- -0.966 0.160 0.282 RESID 187 (H): -0.244 0.256 ----- -1.284 0.541 -0.301 RESID 188 (T): -2.381 -0.165 ----- -1.266 0.536 -0.002 RESID 189 (V): -0.163 0.262 ----- -1.750 0.711 -0.298 RESID 190 (T): 0.446 0.102 ----- -2.099 0.744 0.378 RESID 191 (T): -2.417 0.082 ----- -2.228 0.585 0.179 RESID 192 (T): -1.752 -0.037 ----- -1.705 0.876 -0.184 RESID 193 (T): -2.821 0.135 ----- -1.298 0.349 -0.091 RESID 194 (K): 2.159 0.038 ----- 0.231 -0.145 0.196 RESID 195 (G): 1.536 ----- ----- 0.527 ----- 0.122 RESID 196 (E): -1.919 -0.007 ----- -0.455 0.340 -0.191 RESID 197 (N): -1.177 -0.082 ----- 0.851 -0.475 0.101 RESID 198 (F): 2.418 0.469 ----- -0.023 -0.813 0.025 RESID 199 (T): 1.966 0.015 ----- -0.464 0.722 0.611 RESID 200 (E): -2.264 0.035 ----- -1.250 -0.173 0.099 RESID 201 (T): 1.251 -0.328 ----- 0.642 0.600 -0.217 RESID 202 (D): -3.288 -0.135 ----- 0.084 1.067 -0.495 RESID 203 (V): -0.163 -0.250 ----- 1.666 -0.237 0.180 RESID 204 (K): -0.596 -0.035 ----- 0.752 0.122 0.267 RESID 205 (M): -0.903 -0.033 ----- 2.061 0.905 -0.379 RESID 206 (M): 3.320 -0.298 ----- 1.631 1.558 0.364 RESID 207 (E): -2.272 -0.264 ----- 1.561 -1.314 0.572 RESID 208 (R): -3.104 0.061 ----- -0.113 0.214 -1.203 RESID 209 (M): 3.485 -0.207 ----- 0.364 -0.164 0.427 RESID 210 (V): 2.706 0.059 ----- -0.207 0.588 2.182 RESID 211 (E): 0.723 -0.212 ----- 1.304 -0.458 -0.499 RESID 212 (Q): -3.966 -0.094 ----- 0.627 -0.851 -0.974 RESID 213 (M): 0.017 0.115 ----- 0.017 -0.601 -0.283 RESID 214 (C): 0.978 0.128 ----- -3.278 16.183 1.381 RESID 215 (I): 3.659 -0.260 ----- 0.684 0.190 0.429 RESID 216 (T): 2.980 -0.040 ----- 0.759 1.580 -0.270 RESID 217 (Q): 0.030 -0.252 ----- -0.707 0.082 0.500 RESID 218 (Y): 2.938 0.275 ----- 0.728 -0.090 1.036 RESID 219 (E): 1.598 -0.261 ----- -0.035 -1.098 0.527 RESID 220 (R): 0.610 -0.086 ----- 0.015 0.124 -0.327 RESID 221 (E): -0.117 0.199 ----- -0.982 0.615 0.473 RESID 222 (S): 1.472 -0.364 ----- 0.077 -0.482 0.921 RESID 223 (Q): -0.509 -0.190 ----- -0.261 -0.019 -0.259 RESID 224 (A): -1.236 0.072 ----- 0.275 0.465 -0.376 RESID 225 (Y): 3.447 0.042 ----- -0.019 1.135 0.838 RESID 226 (Y): 1.339 -0.304 ----- 1.722 -1.117 0.501 RESID 227 (Q): -2.073 -0.396 ----- 0.685 -1.304 -0.763 RESID 228 (R): -2.015 -0.475 ----- 1.702 -0.565 -0.609 RESID 229 (G): 1.107 ----- ----- 0.289 ----- -0.431 RESID 230 (S): -2.236 -0.286 ----- -0.105 1.717 -0.051 DATA CS_STAT_INFO N RMS: 2.304 ppm Count: 101 Average Difference: 0.227 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 108 Average Difference: 0.099 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 106 Average Difference: -0.088 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 2.530 ppm Count: 96 Average Difference: -0.337 +/- 2.520 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 101 Average Difference: -0.089 +/- 0.645 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 124.551 -4.927 RESID 121 (V): HA 4.111 4.111 4.345 -0.234 RESID 121 (V): CA 62.163 62.163 62.580 -0.416 RESID 121 (V): CB 32.473 32.473 32.052 0.421 RESID 121 (V): H 8.091 8.091 8.249 -0.158 RESID 122 (V): N 124.582 124.582 127.700 -3.118 RESID 122 (V): HA 4.070 4.070 4.451 -0.381 RESID 122 (V): CA 62.427 62.427 62.663 -0.236 RESID 122 (V): CB 32.655 32.655 32.865 -0.210 RESID 122 (V): H 8.224 8.224 8.458 -0.234 RESID 123 (G): N 113.420 113.420 115.534 -2.114 RESID 123 (G): CA 45.376 45.376 45.030 0.346 RESID 123 (G): H 8.528 8.528 8.493 0.035 RESID 124 (G): N 108.438 108.438 109.196 -0.758 RESID 124 (G): CA 45.342 45.342 44.674 0.668 RESID 124 (G): H 8.228 8.228 8.116 0.112 RESID 125 (L): N 121.917 121.917 121.759 0.158 RESID 125 (L): HA 4.344 4.344 4.732 -0.388 RESID 125 (L): CA 54.900 54.900 54.500 0.400 RESID 125 (L): CB 42.609 42.609 42.029 0.580 RESID 125 (L): H 8.171 8.171 8.107 0.064 RESID 126 (G): N 109.965 109.965 109.414 0.551 RESID 126 (G): CA 46.197 46.197 44.523 1.674 RESID 126 (G): H 8.468 8.468 8.711 -0.243 RESID 127 (G): N 108.830 108.830 111.214 -2.384 RESID 127 (G): CA 45.163 45.163 44.785 0.378 RESID 127 (G): H 8.282 8.282 8.721 -0.439 RESID 128 (Y): N 117.667 117.667 118.743 -1.076 RESID 128 (Y): HA 4.468 4.468 4.733 -0.265 RESID 128 (Y): CA 58.046 58.046 56.865 1.181 RESID 128 (Y): CB 40.257 40.257 40.292 -0.035 RESID 128 (Y): H 7.700 7.700 7.442 0.258 RESID 129 (M): N 120.799 120.799 122.266 -1.467 RESID 129 (M): HA 4.501 4.501 4.689 -0.188 RESID 129 (M): CA 53.699 53.699 53.401 0.298 RESID 129 (M): CB 34.459 34.459 34.489 -0.030 RESID 129 (M): H 8.984 8.984 9.009 -0.025 RESID 130 (L): N 121.559 121.559 125.490 -3.931 RESID 130 (L): HA 4.460 4.460 4.907 -0.447 RESID 130 (L): CA 53.104 53.104 54.123 -1.019 RESID 130 (L): CB 43.706 43.706 43.826 -0.120 RESID 130 (L): H 8.037 8.037 8.561 -0.524 RESID 131 (G): N 114.981 114.981 113.379 1.602 RESID 131 (G): CA 44.810 44.810 46.148 -1.338 RESID 131 (G): H 9.293 9.293 8.227 1.066 RESID 132 (S): N 113.682 113.682 120.873 -7.191 RESID 132 (S): HA 4.391 4.391 4.352 0.039 RESID 132 (S): CA 58.520 58.520 59.188 -0.668 RESID 132 (S): CB 64.166 64.166 63.203 0.963 RESID 132 (S): H 8.348 8.348 8.690 -0.342 RESID 133 (A): N 125.770 125.770 128.549 -2.779 RESID 133 (A): HA 4.384 4.384 5.119 -0.735 RESID 133 (A): CA 52.931 52.931 50.197 2.734 RESID 133 (A): CB 18.465 18.465 22.198 -3.733 RESID 133 (A): H 8.755 8.755 8.155 0.600 RESID 134 (M): N 120.750 120.750 116.736 4.014 RESID 134 (M): HA 4.734 4.734 4.818 -0.084 RESID 134 (M): CA 53.845 53.845 54.095 -0.250 RESID 134 (M): CB 37.222 37.222 35.974 1.248 RESID 134 (M): H 8.676 8.676 8.019 0.657 RESID 135 (S): N 116.137 116.137 119.706 -3.569 RESID 135 (S): HA 4.309 4.309 4.357 -0.048 RESID 135 (S): CA 59.074 59.074 60.341 -1.267 RESID 135 (S): CB 63.575 63.575 63.568 0.007 RESID 135 (S): H 8.416 8.416 8.463 -0.047 RESID 136 (R): N 126.711 126.711 119.941 6.770 RESID 136 (R): CA 54.895 54.895 54.085 0.810 RESID 136 (R): H 8.580 8.580 7.791 0.789 RESID 137 (P): HA 4.413 4.413 4.515 -0.102 RESID 137 (P): CA 62.145 62.145 62.759 -0.614 RESID 137 (P): CB 32.271 32.271 32.031 0.240 RESID 138 (I): N 122.330 122.330 124.222 -1.892 RESID 138 (I): HA 4.139 4.139 4.606 -0.467 RESID 138 (I): CA 60.892 60.892 58.839 2.054 RESID 138 (I): CB 36.300 36.300 41.241 -4.941 RESID 138 (I): H 8.670 8.670 8.174 0.496 RESID 139 (I): N 126.938 126.938 126.077 0.861 RESID 139 (I): HA 3.890 3.890 4.090 -0.200 RESID 139 (I): CA 58.520 58.520 59.968 -1.448 RESID 139 (I): CB 38.829 38.829 38.872 -0.043 RESID 139 (I): H 6.219 6.219 8.592 -2.373 RESID 140 (H): N 121.930 121.930 126.209 -4.279 RESID 140 (H): HA 4.935 4.935 4.741 0.194 RESID 140 (H): CA 54.082 54.082 56.008 -1.926 RESID 140 (H): CB 29.585 29.585 30.828 -1.243 RESID 140 (H): H 8.180 8.180 8.321 -0.141 RESID 141 (F): N 124.229 124.229 124.914 -0.685 RESID 141 (F): HA 4.302 4.302 4.555 -0.253 RESID 141 (F): CA 59.367 59.367 58.284 1.083 RESID 141 (F): CB 41.594 41.594 39.343 2.251 RESID 141 (F): H 10.365 10.365 8.670 1.695 RESID 142 (G): N 108.824 108.824 105.943 2.881 RESID 142 (G): CA 45.714 45.714 44.806 0.908 RESID 142 (G): H 8.965 8.965 8.075 0.890 RESID 143 (S): N 111.850 111.850 116.752 -4.902 RESID 143 (S): HA 4.770 4.770 4.593 0.177 RESID 143 (S): CA 56.657 56.657 57.296 -0.639 RESID 143 (S): CB 66.165 66.165 64.611 1.554 RESID 143 (S): H 7.257 7.257 7.832 -0.575 RESID 144 (D): N 124.733 124.733 125.909 -1.176 RESID 144 (D): HA 4.470 4.470 4.418 0.052 RESID 144 (D): CA 57.549 57.549 57.029 0.520 RESID 144 (D): CB 40.505 40.505 41.117 -0.612 RESID 144 (D): H 9.003 9.003 9.085 -0.082 RESID 145 (Y): N 118.819 118.819 120.663 -1.844 RESID 145 (Y): HA 4.168 4.168 4.296 -0.128 RESID 145 (Y): CA 61.468 61.468 61.630 -0.162 RESID 145 (Y): CB 37.912 37.912 38.299 -0.387 RESID 145 (Y): H 8.534 8.534 8.189 0.345 RESID 146 (E): N 119.247 119.247 118.735 0.512 RESID 146 (E): HA 3.565 3.565 3.895 -0.330 RESID 146 (E): CA 59.808 59.808 60.214 -0.406 RESID 146 (E): CB 30.059 30.059 29.161 0.898 RESID 146 (E): H 7.675 7.675 8.732 -1.057 RESID 147 (D): N 119.643 119.643 120.477 -0.834 RESID 147 (D): HA 4.646 4.646 4.688 -0.042 RESID 147 (D): CA 58.503 58.503 56.933 1.570 RESID 147 (D): CB 40.171 40.171 41.288 -1.117 RESID 147 (D): H 8.200 8.200 7.777 0.423 RESID 148 (R): N 120.244 120.244 120.344 -0.100 RESID 148 (R): HA 4.000 4.000 4.095 -0.095 RESID 148 (R): CA 59.636 59.636 58.595 1.041 RESID 148 (R): CB 30.059 30.059 29.997 0.062 RESID 148 (R): H 8.178 8.178 8.112 0.066 RESID 149 (Y): N 121.408 121.408 120.370 1.038 RESID 149 (Y): HA 3.803 3.803 4.146 -0.343 RESID 149 (Y): CA 62.247 62.247 61.583 0.664 RESID 149 (Y): CB 38.118 38.118 38.435 -0.318 RESID 149 (Y): H 8.283 8.283 8.477 -0.194 RESID 150 (Y): N 120.797 120.797 119.489 1.308 RESID 150 (Y): HA 4.068 4.068 4.271 -0.203 RESID 150 (Y): CA 63.117 63.117 61.149 1.968 RESID 150 (Y): CB 38.257 38.257 38.525 -0.268 RESID 150 (Y): H 8.948 8.948 7.878 1.070 RESID 151 (R): N 118.057 118.057 117.078 0.979 RESID 151 (R): HA 3.909 3.909 3.842 0.067 RESID 151 (R): CA 60.050 60.050 58.286 1.764 RESID 151 (R): CB 29.901 29.901 29.579 0.322 RESID 151 (R): H 7.976 7.976 7.661 0.315 RESID 152 (E): N 116.916 116.916 117.168 -0.252 RESID 152 (E): HA 4.049 4.049 4.326 -0.277 RESID 152 (E): CA 58.125 58.125 58.410 -0.285 RESID 152 (E): CB 29.743 29.743 30.157 -0.413 RESID 152 (E): H 8.162 8.162 7.466 0.696 RESID 153 (N): N 114.867 114.867 117.882 -3.015 RESID 153 (N): HA 4.231 4.231 4.310 -0.079 RESID 153 (N): CA 54.800 54.800 55.212 -0.412 RESID 153 (N): CB 41.041 41.041 38.408 2.633 RESID 153 (N): H 7.602 7.602 7.848 -0.246 RESID 154 (M): N 119.633 119.633 117.829 1.804 RESID 154 (M): HA 3.339 3.339 3.921 -0.582 RESID 154 (M): CA 59.333 59.333 58.555 0.778 RESID 154 (M): CB 30.533 30.533 31.246 -0.713 RESID 154 (M): H 8.105 8.105 7.754 0.351 RESID 155 (H): N 115.385 115.385 117.726 -2.341 RESID 155 (H): HA 4.088 4.088 4.357 -0.269 RESID 155 (H): CA 57.809 57.809 58.550 -0.741 RESID 155 (H): CB 27.373 27.373 29.613 -2.240 RESID 155 (H): H 8.026 8.026 7.217 0.809 RESID 156 (R): N 118.115 118.115 116.669 1.446 RESID 156 (R): HA 4.094 4.094 4.557 -0.463 RESID 156 (R): CA 56.183 56.183 54.784 1.399 RESID 156 (R): CB 30.770 30.770 31.303 -0.533 RESID 156 (R): H 7.540 7.540 7.443 0.097 RESID 157 (Y): N 121.930 121.930 120.410 1.520 RESID 157 (Y): HA 4.922 4.922 4.518 0.404 RESID 157 (Y): CA 52.388 52.388 54.994 -2.606 RESID 157 (Y): CB 35.150 35.150 37.234 -2.084 RESID 157 (Y): H 7.513 7.513 7.149 0.364 RESID 158 (P): HA 4.315 4.315 4.460 -0.145 RESID 158 (P): CA 63.737 63.737 62.916 0.821 RESID 158 (P): CB 32.388 32.388 32.529 -0.141 RESID 159 (N): N 114.595 114.595 116.373 -1.778 RESID 159 (N): HA 4.655 4.655 4.749 -0.094 RESID 159 (N): CA 51.711 51.711 53.514 -1.803 RESID 159 (N): CB 38.355 38.355 40.327 -1.972 RESID 159 (N): H 8.330 8.330 8.764 -0.434 RESID 160 (Q): N 113.853 113.853 115.077 -1.224 RESID 160 (Q): HA 4.479 4.479 4.913 -0.434 RESID 160 (Q): CA 54.184 54.184 54.031 0.153 RESID 160 (Q): CB 34.167 34.167 32.730 1.437 RESID 160 (Q): H 7.193 7.193 7.354 -0.161 RESID 161 (V): N 113.073 113.073 114.443 -1.370 RESID 161 (V): HA 4.872 4.872 4.167 0.705 RESID 161 (V): CA 58.974 58.974 59.390 -0.416 RESID 161 (V): CB 33.405 33.405 34.346 -0.941 RESID 161 (V): H 8.483 8.483 8.738 -0.255 RESID 162 (Y): N 121.506 121.506 118.862 2.644 RESID 162 (Y): HA 5.497 5.497 5.252 0.245 RESID 162 (Y): CA 57.041 57.041 55.939 1.102 RESID 162 (Y): CB 42.147 42.147 39.373 2.774 RESID 162 (Y): H 8.442 8.442 7.801 0.641 RESID 163 (Y): N 111.147 111.147 118.644 -7.497 RESID 163 (Y): CA 56.213 56.213 55.668 0.545 RESID 163 (Y): CB 40.270 40.270 41.228 -0.958 RESID 163 (Y): H 8.533 8.533 8.986 -0.453 RESID 164 (R): N 121.055 121.055 119.978 1.077 RESID 164 (R): HA 4.592 4.592 4.958 -0.366 RESID 164 (R): CA 53.140 53.140 52.597 0.542 RESID 164 (R): CB 29.971 29.971 31.903 -1.932 RESID 164 (R): H 7.999 7.999 9.030 -1.031 RESID 165 (P): HA 4.490 4.490 4.446 0.044 RESID 165 (P): CA 63.264 63.264 63.161 0.103 RESID 165 (P): CB 32.587 32.587 31.790 0.797 RESID 166 (M): N 120.703 120.703 124.728 -4.025 RESID 166 (M): H 8.846 8.846 8.520 0.326 RESID 170 (S): HA 4.557 4.557 4.374 0.183 RESID 170 (S): CA 59.140 59.140 57.259 1.881 RESID 170 (S): CB 64.140 64.140 61.664 2.475 RESID 171 (N): HA 4.751 4.751 4.520 0.231 RESID 171 (N): CA 52.388 52.388 54.199 -1.811 RESID 171 (N): CB 39.935 39.935 38.966 0.969 RESID 172 (Q): N 120.384 120.384 120.346 0.038 RESID 172 (Q): CA 59.367 59.367 59.047 0.320 RESID 172 (Q): CB 29.065 29.065 28.766 0.299 RESID 172 (Q): H 8.644 8.644 8.847 -0.203 RESID 173 (N): N 116.790 116.790 118.565 -1.775 RESID 173 (N): HA 4.222 4.222 4.517 -0.295 RESID 173 (N): CA 56.650 56.650 56.136 0.514 RESID 173 (N): CB 37.912 37.912 38.675 -0.763 RESID 173 (N): H 8.343 8.343 9.011 -0.668 RESID 174 (N): N 118.443 118.443 118.681 -0.238 RESID 174 (N): CA 56.013 56.013 55.542 0.471 RESID 174 (N): H 8.573 8.573 7.981 0.592 RESID 175 (F): CA 60.988 60.988 61.632 -0.644 RESID 175 (F): CB 39.335 39.335 39.060 0.275 RESID 176 (V): N 120.397 120.397 119.869 0.528 RESID 176 (V): HA 3.482 3.482 3.501 -0.019 RESID 176 (V): CA 67.760 67.760 66.712 1.048 RESID 176 (V): CB 32.042 32.042 31.309 0.733 RESID 176 (V): H 8.872 8.872 7.873 0.999 RESID 177 (H): N 116.896 116.896 117.560 -0.664 RESID 177 (H): HA 4.267 4.267 4.299 -0.032 RESID 177 (H): CA 59.401 59.401 60.356 -0.955 RESID 177 (H): CB 28.400 28.400 29.613 -1.213 RESID 177 (H): H 8.325 8.325 7.672 0.653 RESID 178 (D): N 118.617 118.617 121.178 -2.561 RESID 178 (D): HA 4.507 4.507 4.441 0.066 RESID 178 (D): CA 57.373 57.373 57.654 -0.281 RESID 178 (D): CB 41.219 41.219 40.712 0.507 RESID 178 (D): H 7.690 7.690 8.488 -0.798 RESID 179 (C): N 119.193 119.193 118.391 0.802 RESID 179 (C): HA 4.714 4.714 4.383 0.331 RESID 179 (C): CA 58.690 58.690 62.654 -3.964 RESID 179 (C): CB 40.804 40.804 25.947 14.857 RESID 179 (C): H 8.014 8.014 7.887 0.127 RESID 180 (V): N 124.999 124.999 120.643 4.356 RESID 180 (V): HA 3.616 3.616 3.466 0.150 RESID 180 (V): CA 66.078 66.078 66.941 -0.862 RESID 180 (V): CB 31.912 31.912 31.367 0.545 RESID 180 (V): H 9.061 9.061 7.456 1.605 RESID 181 (N): N 116.182 116.182 118.787 -2.605 RESID 181 (N): HA 4.280 4.280 4.317 -0.037 RESID 181 (N): CA 56.556 56.556 56.509 0.047 RESID 181 (N): CB 38.908 38.908 38.544 0.365 RESID 181 (N): H 7.596 7.596 8.150 -0.554 RESID 182 (I): N 118.815 118.815 120.313 -1.498 RESID 182 (I): HA 3.714 3.714 3.816 -0.102 RESID 182 (I): CA 62.304 62.304 64.431 -2.127 RESID 182 (I): CB 36.703 36.703 36.685 0.018 RESID 182 (I): H 8.678 8.678 8.672 0.006 RESID 183 (T): N 118.111 118.111 117.179 0.932 RESID 183 (T): HA 4.023 4.023 4.185 -0.162 RESID 183 (T): CA 68.647 68.647 66.988 1.659 RESID 183 (T): CB 68.680 68.680 68.722 -0.041 RESID 183 (T): H 8.106 8.106 7.931 0.175 RESID 184 (I): N 120.492 120.492 121.078 -0.586 RESID 184 (I): HA 3.664 3.664 3.821 -0.157 RESID 184 (I): CA 65.418 65.418 63.675 1.743 RESID 184 (I): CB 36.531 36.531 36.647 -0.116 RESID 184 (I): H 8.430 8.430 8.769 -0.339 RESID 185 (K): N 123.000 123.000 121.323 1.677 RESID 185 (K): CA 60.147 60.147 59.584 0.563 RESID 185 (K): CB 32.429 32.429 32.418 0.011 RESID 185 (K): H 8.008 8.008 7.952 0.056 RESID 186 (Q): N 116.514 116.514 117.539 -1.025 RESID 186 (Q): HA 3.995 3.995 4.009 -0.014 RESID 186 (Q): CA 57.741 57.741 58.115 -0.374 RESID 186 (Q): CB 28.187 28.187 28.093 0.094 RESID 186 (Q): H 8.353 8.353 8.236 0.117 RESID 187 (H): N 117.714 117.714 118.985 -1.271 RESID 187 (H): HA 4.593 4.593 4.463 0.130 RESID 187 (H): CA 58.904 58.904 59.711 -0.807 RESID 187 (H): CB 31.026 31.026 30.507 0.519 RESID 187 (H): H 8.131 8.131 8.133 -0.002 RESID 188 (T): N 112.803 112.803 113.385 -0.582 RESID 188 (T): HA 4.179 4.179 3.733 0.446 RESID 188 (T): CA 65.160 65.160 66.074 -0.914 RESID 188 (T): CB 69.167 69.167 68.699 0.468 RESID 188 (T): H 8.208 8.208 7.941 0.267 RESID 189 (V): N 122.231 122.231 122.474 -0.243 RESID 189 (V): HA 3.983 3.983 3.672 0.311 RESID 189 (V): CA 65.189 65.189 66.422 -1.233 RESID 189 (V): CB 31.981 31.981 31.375 0.606 RESID 189 (V): H 7.961 7.961 7.528 0.433 RESID 190 (T): N 115.336 115.336 117.032 -1.696 RESID 190 (T): HA 4.206 4.206 3.881 0.325 RESID 190 (T): CA 64.314 64.314 67.232 -2.918 RESID 190 (T): CB 69.159 69.159 68.599 0.560 RESID 190 (T): H 8.064 8.064 7.905 0.159 RESID 191 (T): N 114.576 114.576 114.617 -0.041 RESID 191 (T): HA 4.170 4.170 4.218 -0.048 RESID 191 (T): CA 64.189 64.189 66.249 -2.060 RESID 191 (T): CB 69.009 69.009 68.386 0.623 RESID 191 (T): H 7.996 7.996 7.918 0.078 RESID 192 (T): N 116.916 116.916 120.052 -3.136 RESID 192 (T): HA 4.359 4.359 4.279 0.080 RESID 192 (T): CA 64.201 64.201 66.722 -2.521 RESID 192 (T): CB 69.159 69.159 68.433 0.726 RESID 192 (T): H 8.139 8.139 7.969 0.170 RESID 193 (T): N 115.788 115.788 117.853 -2.065 RESID 193 (T): HA 4.217 4.217 4.153 0.064 RESID 193 (T): CA 63.839 63.839 65.408 -1.569 RESID 193 (T): CB 69.002 69.002 68.902 0.100 RESID 193 (T): H 7.843 7.843 8.084 -0.241 RESID 194 (K): N 120.872 120.872 120.405 0.467 RESID 194 (K): HA 4.339 4.339 4.322 0.017 RESID 194 (K): CA 56.454 56.454 55.955 0.499 RESID 194 (K): CB 32.636 32.636 32.548 0.088 RESID 194 (K): H 7.739 7.739 7.491 0.248 RESID 195 (G): N 108.815 108.815 107.734 1.081 RESID 195 (G): CA 45.511 45.511 45.500 0.011 RESID 195 (G): H 8.041 8.041 7.695 0.346 RESID 196 (E): N 120.018 120.018 119.649 0.369 RESID 196 (E): HA 4.209 4.209 4.499 -0.290 RESID 196 (E): CA 55.742 55.742 55.375 0.367 RESID 196 (E): CB 30.673 30.673 31.558 -0.885 RESID 196 (E): H 7.605 7.605 8.195 -0.590 RESID 197 (N): N 119.624 119.624 118.185 1.439 RESID 197 (N): HA 4.621 4.621 4.834 -0.213 RESID 197 (N): CA 52.828 52.828 52.845 -0.017 RESID 197 (N): CB 40.491 40.491 39.521 0.970 RESID 197 (N): H 8.389 8.389 8.562 -0.173 RESID 198 (F): N 121.886 121.886 119.808 2.078 RESID 198 (F): HA 5.266 5.266 5.155 0.111 RESID 198 (F): CA 56.827 56.827 55.684 1.143 RESID 198 (F): CB 40.098 40.098 40.899 -0.801 RESID 198 (F): H 8.604 8.604 7.833 0.771 RESID 199 (T): N 116.137 116.137 113.141 2.996 RESID 199 (T): HA 4.604 4.604 4.603 0.001 RESID 199 (T): CA 60.455 60.455 60.346 0.109 RESID 199 (T): CB 72.222 72.222 70.536 1.686 RESID 199 (T): H 9.532 9.532 9.588 -0.056 RESID 200 (E): N 119.964 119.964 120.567 -0.603 RESID 200 (E): HA 4.051 4.051 4.246 -0.195 RESID 200 (E): CA 59.877 59.877 59.826 0.051 RESID 200 (E): CB 28.787 28.787 29.524 -0.737 RESID 200 (E): H 9.094 9.094 9.028 0.066 RESID 201 (T): N 116.175 116.175 115.699 0.476 RESID 201 (T): HA 3.777 3.777 4.122 -0.345 RESID 201 (T): CA 66.979 66.979 66.269 0.710 RESID 201 (T): CB 68.609 68.609 67.923 0.686 RESID 201 (T): H 7.908 7.908 8.106 -0.198 RESID 202 (D): N 119.979 119.979 123.132 -3.153 RESID 202 (D): HA 4.606 4.606 4.803 -0.197 RESID 202 (D): CA 58.057 58.057 58.076 -0.019 RESID 202 (D): CB 41.747 41.747 40.771 0.976 RESID 202 (D): H 7.440 7.440 8.048 -0.608 RESID 203 (V): N 119.217 119.217 119.896 -0.679 RESID 203 (V): HA 3.235 3.235 3.654 -0.419 RESID 203 (V): CA 67.951 67.951 66.356 1.595 RESID 203 (V): CB 31.269 31.269 31.304 -0.035 RESID 203 (V): H 8.181 8.181 7.774 0.407 RESID 204 (K): N 119.368 119.368 120.333 -0.965 RESID 204 (K): HA 4.053 4.053 4.096 -0.043 RESID 204 (K): CA 59.526 59.526 58.790 0.736 RESID 204 (K): CB 32.165 32.165 32.117 0.048 RESID 204 (K): H 7.766 7.766 7.969 -0.203 RESID 205 (M): N 118.449 118.449 118.727 -0.278 RESID 205 (M): HA 4.212 4.212 4.223 -0.011 RESID 205 (M): CA 59.932 59.932 57.686 2.246 RESID 205 (M): CB 33.078 33.078 32.300 0.778 RESID 205 (M): H 8.208 8.208 8.498 -0.290 RESID 206 (M): N 118.457 118.457 116.710 1.747 RESID 206 (M): HA 3.628 3.628 3.710 -0.082 RESID 206 (M): CA 60.147 60.147 58.899 1.248 RESID 206 (M): CB 32.777 32.777 31.429 1.348 RESID 206 (M): H 8.731 8.731 7.637 1.094 RESID 207 (E): N 119.394 119.394 121.452 -2.058 RESID 207 (E): HA 3.672 3.672 3.848 -0.176 RESID 207 (E): CA 60.742 60.742 59.612 1.130 RESID 207 (E): CB 28.448 28.448 29.664 -1.216 RESID 207 (E): H 8.650 8.650 8.414 0.236 RESID 208 (R): N 117.131 117.131 119.383 -2.252 RESID 208 (R): HA 4.163 4.163 4.050 0.113 RESID 208 (R): CA 58.283 58.283 58.553 -0.270 RESID 208 (R): CB 30.101 30.101 29.909 0.192 RESID 208 (R): H 7.205 7.205 8.059 -0.854 RESID 209 (M): N 120.120 120.120 116.678 3.442 RESID 209 (M): HA 3.852 3.852 4.107 -0.255 RESID 209 (M): CA 59.571 59.571 59.170 0.401 RESID 209 (M): CB 32.042 32.042 32.052 -0.010 RESID 209 (M): H 8.377 8.377 7.590 0.787 RESID 210 (V): N 119.588 119.588 121.181 -1.593 RESID 210 (V): HA 3.687 3.687 3.473 0.214 RESID 210 (V): CA 66.016 66.016 66.925 -0.909 RESID 210 (V): CB 31.497 31.497 31.308 0.189 RESID 210 (V): H 9.566 9.566 7.717 1.849 RESID 211 (E): N 121.174 121.174 119.831 1.343 RESID 211 (E): HA 3.566 3.566 3.811 -0.245 RESID 211 (E): CA 61.072 61.072 59.387 1.685 RESID 211 (E): CB 28.921 28.921 29.533 -0.612 RESID 211 (E): H 7.856 7.856 7.964 -0.108 RESID 212 (Q): N 114.809 114.809 119.215 -4.406 RESID 212 (Q): HA 3.964 3.964 4.023 -0.059 RESID 212 (Q): CA 58.927 58.927 58.537 0.390 RESID 212 (Q): CB 27.583 27.583 28.418 -0.835 RESID 212 (Q): H 7.004 7.004 7.863 -0.859 RESID 213 (M): N 119.613 119.613 118.211 1.402 RESID 213 (M): HA 4.146 4.146 4.081 0.065 RESID 213 (M): CA 59.842 59.842 59.511 0.331 RESID 213 (M): CB 31.911 31.911 32.417 -0.506 RESID 213 (M): H 8.015 8.015 8.580 -0.565 RESID 214 (C): N 119.258 119.258 119.210 0.048 RESID 214 (C): HA 4.259 4.259 4.087 0.172 RESID 214 (C): CA 60.011 60.011 61.907 -1.895 RESID 214 (C): CB 42.063 42.063 25.976 16.087 RESID 214 (C): H 9.279 9.279 7.658 1.621 RESID 215 (I): N 123.891 123.891 120.756 3.135 RESID 215 (I): HA 3.546 3.546 3.734 -0.188 RESID 215 (I): CA 66.428 66.428 65.440 0.988 RESID 215 (I): CB 37.814 37.814 37.890 -0.076 RESID 215 (I): H 8.195 8.195 7.993 0.202 RESID 216 (T): N 118.815 118.815 115.570 3.245 RESID 216 (T): HA 3.918 3.918 3.918 -0.000 RESID 216 (T): CA 67.400 67.400 66.504 0.896 RESID 216 (T): CB 69.608 69.608 68.492 1.117 RESID 216 (T): H 8.091 8.091 8.480 -0.389 RESID 217 (Q): N 122.330 122.330 121.296 1.034 RESID 217 (Q): HA 3.625 3.625 3.931 -0.306 RESID 217 (Q): CA 58.622 58.622 59.171 -0.549 RESID 217 (Q): CB 28.134 28.134 28.123 0.011 RESID 217 (Q): H 8.742 8.742 7.904 0.838 RESID 218 (Y): N 121.548 121.548 117.675 3.873 RESID 218 (Y): HA 4.532 4.532 4.294 0.238 RESID 218 (Y): CA 61.976 61.976 61.126 0.850 RESID 218 (Y): CB 37.912 37.912 38.175 -0.263 RESID 218 (Y): H 8.565 8.565 7.742 0.823 RESID 219 (E): N 120.789 120.789 119.337 1.452 RESID 219 (E): HA 3.746 3.746 4.156 -0.410 RESID 219 (E): CA 59.356 59.356 58.764 0.592 RESID 219 (E): CB 28.324 28.324 29.071 -0.747 RESID 219 (E): H 8.273 8.273 7.673 0.600 RESID 220 (R): N 119.196 119.196 119.388 -0.192 RESID 220 (R): HA 3.960 3.960 4.262 -0.302 RESID 220 (R): CA 59.266 59.266 59.441 -0.175 RESID 220 (R): CB 30.337 30.337 30.119 0.218 RESID 220 (R): H 7.953 7.953 8.512 -0.559 RESID 221 (E): N 118.869 118.869 119.556 -0.687 RESID 221 (E): HA 4.008 4.008 4.085 -0.077 RESID 221 (E): CA 57.967 57.967 59.336 -1.369 RESID 221 (E): CB 29.708 29.708 29.435 0.273 RESID 221 (E): H 8.319 8.319 7.717 0.602 RESID 222 (S): N 115.760 115.760 115.055 0.705 RESID 222 (S): HA 3.902 3.902 4.272 -0.370 RESID 222 (S): CA 61.231 61.231 61.509 -0.278 RESID 222 (S): CB 62.761 62.761 63.375 -0.614 RESID 222 (S): H 8.364 8.364 7.763 0.601 RESID 223 (Q): N 120.369 120.369 120.903 -0.534 RESID 223 (Q): HA 4.099 4.099 4.268 -0.169 RESID 223 (Q): CA 58.114 58.114 58.321 -0.207 RESID 223 (Q): CB 28.370 28.370 28.266 0.104 RESID 223 (Q): H 7.604 7.604 8.007 -0.403 RESID 224 (A): N 120.824 120.824 121.324 -0.500 RESID 224 (A): HA 4.152 4.152 4.164 -0.012 RESID 224 (A): CA 54.154 54.154 54.093 0.061 RESID 224 (A): CB 18.645 18.645 18.326 0.319 RESID 224 (A): H 7.505 7.505 7.868 -0.363 RESID 225 (Y): N 119.164 119.164 119.620 -0.456 RESID 225 (Y): HA 4.172 4.172 4.194 -0.022 RESID 225 (Y): CA 60.252 60.252 61.160 -0.908 RESID 225 (Y): CB 38.994 38.994 39.328 -0.334 RESID 225 (Y): H 7.990 7.990 7.557 0.433 RESID 226 (Y): N 118.218 118.218 118.768 -0.550 RESID 226 (Y): HA 4.355 4.355 4.689 -0.334 RESID 226 (Y): CA 59.120 59.120 56.687 2.433 RESID 226 (Y): CB 38.207 38.207 38.561 -0.354 RESID 226 (Y): H 7.897 7.897 7.775 0.122 RESID 227 (Q): N 119.608 119.608 121.909 -2.301 RESID 227 (Q): HA 4.213 4.213 4.561 -0.347 RESID 227 (Q): CA 56.350 56.350 55.793 0.557 RESID 227 (Q): CB 28.912 28.912 29.477 -0.564 RESID 227 (Q): H 7.847 7.847 8.249 -0.402 RESID 228 (R): N 120.799 120.799 122.790 -1.991 RESID 228 (R): HA 4.244 4.244 4.463 -0.219 RESID 228 (R): CA 56.793 56.793 56.400 0.393 RESID 228 (R): CB 30.731 30.731 30.392 0.339 RESID 228 (R): H 7.947 7.947 8.536 -0.589 RESID 229 (G): N 109.550 109.550 112.298 -2.748 RESID 229 (G): CA 45.296 45.296 44.724 0.572 RESID 229 (G): H 8.244 8.244 8.625 -0.381 RESID 230 (S): N 115.760 115.760 115.876 -0.116 RESID 230 (S): HA 4.471 4.471 4.629 -0.158 RESID 230 (S): CA 58.249 58.249 58.731 -0.482 RESID 230 (S): CB 64.256 64.256 63.893 0.363 RESID 230 (S): H 8.117 8.117 7.855 0.262 N HA C CA CB H RESID 122 (V): -3.118 -0.381 ----- -0.236 -0.210 -0.234 RESID 123 (G): -2.114 ----- ----- 0.346 ----- 0.035 RESID 124 (G): -0.758 ----- ----- 0.668 ----- 0.112 RESID 125 (L): 0.158 -0.388 ----- 0.400 0.580 0.064 RESID 126 (G): 0.551 ----- ----- 1.674 ----- -0.243 RESID 127 (G): -2.384 ----- ----- 0.378 ----- -0.439 RESID 128 (Y): -1.076 -0.265 ----- 1.181 -0.035 0.258 RESID 129 (M): -1.467 -0.188 ----- 0.298 -0.030 -0.025 RESID 130 (L): -3.931 -0.447 ----- -1.019 -0.120 -0.524 RESID 131 (G): 1.602 ----- ----- -1.338 ----- 1.066 RESID 132 (S): -7.191 0.039 ----- -0.668 0.963 -0.342 RESID 133 (A): -2.779 -0.735 ----- 2.734 -3.733 0.600 RESID 134 (M): 4.014 -0.084 ----- -0.250 1.248 0.657 RESID 135 (S): -3.569 -0.048 ----- -1.267 0.007 -0.047 RESID 136 (R): 6.770 ----- ----- 0.810 ----- 0.789 RESID 137 (P): ----- -0.102 ----- -0.614 0.240 ----- RESID 138 (I): -1.892 -0.467 ----- 2.054 -4.941 0.496 RESID 139 (I): 0.861 -0.200 ----- -1.448 -0.043 -2.373 RESID 140 (H): -4.279 0.194 ----- -1.926 -1.243 -0.141 RESID 141 (F): -0.685 -0.253 ----- 1.083 2.251 1.695 RESID 142 (G): 2.881 ----- ----- 0.908 ----- 0.890 RESID 143 (S): -4.902 0.177 ----- -0.639 1.554 -0.575 RESID 144 (D): -1.176 0.052 ----- 0.520 -0.612 -0.082 RESID 145 (Y): -1.844 -0.128 ----- -0.162 -0.387 0.345 RESID 146 (E): 0.512 -0.330 ----- -0.406 0.898 -1.057 RESID 147 (D): -0.834 -0.042 ----- 1.570 -1.117 0.423 RESID 148 (R): -0.100 -0.095 ----- 1.041 0.062 0.066 RESID 149 (Y): 1.038 -0.343 ----- 0.664 -0.318 -0.194 RESID 150 (Y): 1.308 -0.203 ----- 1.968 -0.268 1.070 RESID 151 (R): 0.979 0.067 ----- 1.764 0.322 0.315 RESID 152 (E): -0.252 -0.277 ----- -0.285 -0.413 0.696 RESID 153 (N): -3.015 -0.079 ----- -0.412 2.633 -0.246 RESID 154 (M): 1.804 -0.582 ----- 0.778 -0.713 0.351 RESID 155 (H): -2.341 -0.269 ----- -0.741 -2.240 0.809 RESID 156 (R): 1.446 -0.463 ----- 1.399 -0.533 0.097 RESID 157 (Y): 1.520 0.404 ----- -2.606 -2.084 0.364 RESID 158 (P): ----- -0.145 ----- 0.821 -0.141 ----- RESID 159 (N): -1.778 -0.094 ----- -1.803 -1.972 -0.434 RESID 160 (Q): -1.224 -0.434 ----- 0.153 1.437 -0.161 RESID 161 (V): -1.370 0.705 ----- -0.416 -0.941 -0.255 RESID 162 (Y): 2.644 0.245 ----- 1.102 2.774 0.641 RESID 163 (Y): -7.497 ----- ----- 0.545 -0.958 -0.453 RESID 164 (R): 1.077 -0.366 ----- 0.542 -1.932 -1.031 RESID 165 (P): ----- 0.044 ----- 0.103 0.797 ----- RESID 166 (M): -4.025 ----- ----- ----- ----- 0.326 RESID 170 (S): ----- 0.183 ----- 1.881 2.475 ----- RESID 171 (N): ----- 0.231 ----- -1.811 0.969 ----- RESID 172 (Q): 0.038 ----- ----- 0.320 0.299 -0.203 RESID 173 (N): -1.775 -0.295 ----- 0.514 -0.763 -0.668 RESID 174 (N): -0.238 ----- ----- 0.471 ----- 0.592 RESID 175 (F): ----- ----- ----- -0.644 0.275 ----- RESID 176 (V): 0.528 -0.019 ----- 1.048 0.733 0.999 RESID 177 (H): -0.664 -0.032 ----- -0.955 -1.213 0.653 RESID 178 (D): -2.561 0.066 ----- -0.281 0.507 -0.798 RESID 179 (C): 0.802 0.331 ----- -3.964 14.857 0.127 RESID 180 (V): 4.356 0.150 ----- -0.862 0.545 1.605 RESID 181 (N): -2.605 -0.037 ----- 0.047 0.365 -0.554 RESID 182 (I): -1.498 -0.102 ----- -2.127 0.018 0.006 RESID 183 (T): 0.932 -0.162 ----- 1.659 -0.041 0.175 RESID 184 (I): -0.586 -0.157 ----- 1.743 -0.116 -0.339 RESID 185 (K): 1.677 ----- ----- 0.563 0.011 0.056 RESID 186 (Q): -1.025 -0.014 ----- -0.374 0.094 0.117 RESID 187 (H): -1.271 0.130 ----- -0.807 0.519 -0.002 RESID 188 (T): -0.582 0.446 ----- -0.914 0.468 0.267 RESID 189 (V): -0.243 0.311 ----- -1.233 0.606 0.433 RESID 190 (T): -1.696 0.325 ----- -2.918 0.560 0.159 RESID 191 (T): -0.041 -0.048 ----- -2.060 0.623 0.078 RESID 192 (T): -3.136 0.080 ----- -2.521 0.726 0.170 RESID 193 (T): -2.065 0.064 ----- -1.569 0.100 -0.241 RESID 194 (K): 0.467 0.017 ----- 0.499 0.088 0.248 RESID 195 (G): 1.081 ----- ----- 0.011 ----- 0.346 RESID 196 (E): 0.369 -0.290 ----- 0.367 -0.885 -0.590 RESID 197 (N): 1.439 -0.213 ----- -0.017 0.970 -0.173 RESID 198 (F): 2.078 0.111 ----- 1.143 -0.801 0.771 RESID 199 (T): 2.996 0.001 ----- 0.109 1.686 -0.056 RESID 200 (E): -0.603 -0.195 ----- 0.051 -0.737 0.066 RESID 201 (T): 0.476 -0.345 ----- 0.710 0.686 -0.198 RESID 202 (D): -3.153 -0.197 ----- -0.019 0.976 -0.608 RESID 203 (V): -0.679 -0.419 ----- 1.595 -0.035 0.407 RESID 204 (K): -0.965 -0.043 ----- 0.736 0.048 -0.203 RESID 205 (M): -0.278 -0.011 ----- 2.246 0.778 -0.290 RESID 206 (M): 1.747 -0.082 ----- 1.248 1.348 1.094 RESID 207 (E): -2.058 -0.176 ----- 1.130 -1.216 0.236 RESID 208 (R): -2.252 0.113 ----- -0.270 0.192 -0.854 RESID 209 (M): 3.442 -0.255 ----- 0.401 -0.010 0.787 RESID 210 (V): -1.593 0.214 ----- -0.909 0.189 1.849 RESID 211 (E): 1.343 -0.245 ----- 1.685 -0.612 -0.108 RESID 212 (Q): -4.406 -0.059 ----- 0.390 -0.835 -0.859 RESID 213 (M): 1.402 0.065 ----- 0.331 -0.506 -0.565 RESID 214 (C): 0.048 0.172 ----- -1.895 16.087 1.621 RESID 215 (I): 3.135 -0.188 ----- 0.988 -0.076 0.202 RESID 216 (T): 3.245 -0.000 ----- 0.896 1.117 -0.389 RESID 217 (Q): 1.034 -0.306 ----- -0.549 0.011 0.838 RESID 218 (Y): 3.873 0.238 ----- 0.850 -0.263 0.823 RESID 219 (E): 1.452 -0.410 ----- 0.592 -0.747 0.600 RESID 220 (R): -0.192 -0.302 ----- -0.175 0.218 -0.559 RESID 221 (E): -0.687 -0.077 ----- -1.369 0.273 0.602 RESID 222 (S): 0.705 -0.370 ----- -0.278 -0.614 0.601 RESID 223 (Q): -0.534 -0.169 ----- -0.207 0.104 -0.403 RESID 224 (A): -0.500 -0.012 ----- 0.061 0.319 -0.363 RESID 225 (Y): -0.456 -0.022 ----- -0.908 -0.334 0.433 RESID 226 (Y): -0.550 -0.334 ----- 2.433 -0.354 0.122 RESID 227 (Q): -2.301 -0.347 ----- 0.557 -0.564 -0.402 RESID 228 (R): -1.991 -0.219 ----- 0.393 0.339 -0.589 RESID 229 (G): -2.748 ----- ----- 0.572 ----- -0.381 RESID 230 (S): -0.116 -0.158 ----- -0.482 0.363 0.262 DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 101 Average Difference: 0.483 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 108 Average Difference: 0.081 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 106 Average Difference: -0.066 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 2.497 ppm Count: 96 Average Difference: -0.323 +/- 2.489 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 101 Average Difference: -0.100 +/- 0.637 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 123.520 -3.896 RESID 121 (V): HA 4.111 4.111 4.368 -0.257 RESID 121 (V): CA 62.163 62.163 61.758 0.405 RESID 121 (V): CB 32.473 32.473 32.485 -0.012 RESID 121 (V): H 8.091 8.091 8.270 -0.179 RESID 122 (V): N 124.582 124.582 127.311 -2.729 RESID 122 (V): HA 4.070 4.070 4.326 -0.256 RESID 122 (V): CA 62.427 62.427 62.126 0.301 RESID 122 (V): CB 32.655 32.655 31.376 1.279 RESID 122 (V): H 8.224 8.224 8.544 -0.320 RESID 123 (G): N 113.420 113.420 115.227 -1.807 RESID 123 (G): CA 45.376 45.376 44.892 0.484 RESID 123 (G): H 8.528 8.528 8.527 0.001 RESID 124 (G): N 108.438 108.438 108.278 0.160 RESID 124 (G): CA 45.342 45.342 45.874 -0.532 RESID 124 (G): H 8.228 8.228 8.085 0.143 RESID 125 (L): N 121.917 121.917 122.257 -0.340 RESID 125 (L): HA 4.344 4.344 4.727 -0.383 RESID 125 (L): CA 54.900 54.900 53.932 0.968 RESID 125 (L): CB 42.609 42.609 43.093 -0.484 RESID 125 (L): H 8.171 8.171 8.173 -0.002 RESID 126 (G): N 109.965 109.965 108.735 1.230 RESID 126 (G): CA 46.197 46.197 45.273 0.923 RESID 126 (G): H 8.468 8.468 8.426 0.042 RESID 127 (G): N 108.830 108.830 109.896 -1.066 RESID 127 (G): CA 45.163 45.163 44.699 0.464 RESID 127 (G): H 8.282 8.282 8.455 -0.173 RESID 128 (Y): N 117.667 117.667 120.489 -2.822 RESID 128 (Y): HA 4.468 4.468 4.595 -0.127 RESID 128 (Y): CA 58.046 58.046 57.336 0.710 RESID 128 (Y): CB 40.257 40.257 40.005 0.252 RESID 128 (Y): H 7.700 7.700 7.563 0.137 RESID 129 (M): N 120.799 120.799 122.662 -1.863 RESID 129 (M): HA 4.501 4.501 4.487 0.014 RESID 129 (M): CA 53.699 53.699 54.627 -0.928 RESID 129 (M): CB 34.459 34.459 33.332 1.127 RESID 129 (M): H 8.984 8.984 8.793 0.191 RESID 130 (L): N 121.559 121.559 126.185 -4.626 RESID 130 (L): HA 4.460 4.460 4.961 -0.501 RESID 130 (L): CA 53.104 53.104 53.792 -0.688 RESID 130 (L): CB 43.706 43.706 43.992 -0.286 RESID 130 (L): H 8.037 8.037 8.458 -0.421 RESID 131 (G): N 114.981 114.981 112.465 2.516 RESID 131 (G): CA 44.810 44.810 44.752 0.058 RESID 131 (G): H 9.293 9.293 8.859 0.434 RESID 132 (S): N 113.682 113.682 116.396 -2.714 RESID 132 (S): HA 4.391 4.391 4.232 0.159 RESID 132 (S): CA 58.520 58.520 59.074 -0.554 RESID 132 (S): CB 64.166 64.166 63.070 1.096 RESID 132 (S): H 8.348 8.348 8.735 -0.387 RESID 133 (A): N 125.770 125.770 120.747 5.023 RESID 133 (A): HA 4.384 4.384 4.078 0.306 RESID 133 (A): CA 52.931 52.931 52.762 0.169 RESID 133 (A): CB 18.465 18.465 18.680 -0.215 RESID 133 (A): H 8.755 8.755 7.596 1.159 RESID 134 (M): N 120.750 120.750 117.881 2.869 RESID 134 (M): HA 4.734 4.734 4.931 -0.197 RESID 134 (M): CA 53.845 53.845 53.680 0.165 RESID 134 (M): CB 37.222 37.222 35.590 1.632 RESID 134 (M): H 8.676 8.676 8.017 0.659 RESID 135 (S): N 116.137 116.137 118.893 -2.756 RESID 135 (S): HA 4.309 4.309 4.348 -0.039 RESID 135 (S): CA 59.074 59.074 60.152 -1.078 RESID 135 (S): CB 63.575 63.575 63.633 -0.058 RESID 135 (S): H 8.416 8.416 8.458 -0.042 RESID 136 (R): N 126.711 126.711 121.015 5.696 RESID 136 (R): CA 54.895 54.895 53.922 0.973 RESID 136 (R): H 8.580 8.580 8.007 0.573 RESID 137 (P): HA 4.413 4.413 4.578 -0.165 RESID 137 (P): CA 62.145 62.145 62.782 -0.637 RESID 137 (P): CB 32.271 32.271 32.446 -0.174 RESID 138 (I): N 122.330 122.330 124.450 -2.120 RESID 138 (I): HA 4.139 4.139 4.747 -0.608 RESID 138 (I): CA 60.892 60.892 58.823 2.069 RESID 138 (I): CB 36.300 36.300 41.208 -4.908 RESID 138 (I): H 8.670 8.670 8.282 0.388 RESID 139 (I): N 126.938 126.938 123.718 3.220 RESID 139 (I): HA 3.890 3.890 4.171 -0.281 RESID 139 (I): CA 58.520 58.520 60.049 -1.529 RESID 139 (I): CB 38.829 38.829 39.460 -0.631 RESID 139 (I): H 6.219 6.219 8.451 -2.232 RESID 140 (H): N 121.930 121.930 126.634 -4.704 RESID 140 (H): HA 4.935 4.935 4.824 0.111 RESID 140 (H): CA 54.082 54.082 55.312 -1.230 RESID 140 (H): CB 29.585 29.585 31.078 -1.493 RESID 140 (H): H 8.180 8.180 8.558 -0.378 RESID 141 (F): N 124.229 124.229 125.339 -1.110 RESID 141 (F): HA 4.302 4.302 4.628 -0.326 RESID 141 (F): CA 59.367 59.367 59.385 -0.018 RESID 141 (F): CB 41.594 41.594 40.118 1.476 RESID 141 (F): H 10.365 10.365 8.143 2.222 RESID 142 (G): N 108.824 108.824 102.671 6.153 RESID 142 (G): CA 45.714 45.714 45.555 0.159 RESID 142 (G): H 8.965 8.965 8.995 -0.030 RESID 143 (S): N 111.850 111.850 114.917 -3.067 RESID 143 (S): HA 4.770 4.770 4.818 -0.048 RESID 143 (S): CA 56.657 56.657 56.169 0.488 RESID 143 (S): CB 66.165 66.165 65.014 1.151 RESID 143 (S): H 7.257 7.257 8.677 -1.420 RESID 144 (D): N 124.733 124.733 122.573 2.160 RESID 144 (D): HA 4.470 4.470 4.506 -0.036 RESID 144 (D): CA 57.549 57.549 56.175 1.375 RESID 144 (D): CB 40.505 40.505 40.842 -0.337 RESID 144 (D): H 9.003 9.003 8.890 0.113 RESID 145 (Y): N 118.819 118.819 120.496 -1.677 RESID 145 (Y): HA 4.168 4.168 4.020 0.148 RESID 145 (Y): CA 61.468 61.468 62.467 -0.999 RESID 145 (Y): CB 37.912 37.912 38.488 -0.576 RESID 145 (Y): H 8.534 8.534 7.669 0.865 RESID 146 (E): N 119.247 119.247 117.327 1.920 RESID 146 (E): HA 3.565 3.565 3.923 -0.358 RESID 146 (E): CA 59.808 59.808 60.227 -0.419 RESID 146 (E): CB 30.059 30.059 28.989 1.069 RESID 146 (E): H 7.675 7.675 8.557 -0.882 RESID 147 (D): N 119.643 119.643 120.768 -1.125 RESID 147 (D): HA 4.646 4.646 4.689 -0.043 RESID 147 (D): CA 58.503 58.503 57.092 1.411 RESID 147 (D): CB 40.171 40.171 41.023 -0.852 RESID 147 (D): H 8.200 8.200 7.588 0.612 RESID 148 (R): N 120.244 120.244 118.641 1.603 RESID 148 (R): HA 4.000 4.000 4.165 -0.165 RESID 148 (R): CA 59.636 59.636 57.959 1.677 RESID 148 (R): CB 30.059 30.059 29.977 0.082 RESID 148 (R): H 8.178 8.178 8.544 -0.366 RESID 149 (Y): N 121.408 121.408 122.040 -0.632 RESID 149 (Y): HA 3.803 3.803 3.988 -0.185 RESID 149 (Y): CA 62.247 62.247 62.011 0.236 RESID 149 (Y): CB 38.118 38.118 38.395 -0.277 RESID 149 (Y): H 8.283 8.283 8.348 -0.065 RESID 150 (Y): N 120.797 120.797 119.915 0.882 RESID 150 (Y): HA 4.068 4.068 4.170 -0.102 RESID 150 (Y): CA 63.117 63.117 61.510 1.607 RESID 150 (Y): CB 38.257 38.257 38.576 -0.319 RESID 150 (Y): H 8.948 8.948 8.730 0.218 RESID 151 (R): N 118.057 118.057 117.669 0.388 RESID 151 (R): HA 3.909 3.909 3.904 0.005 RESID 151 (R): CA 60.050 60.050 58.334 1.716 RESID 151 (R): CB 29.901 29.901 29.662 0.239 RESID 151 (R): H 7.976 7.976 8.184 -0.208 RESID 152 (E): N 116.916 116.916 115.410 1.506 RESID 152 (E): HA 4.049 4.049 4.127 -0.078 RESID 152 (E): CA 58.125 58.125 57.201 0.924 RESID 152 (E): CB 29.743 29.743 29.729 0.014 RESID 152 (E): H 8.162 8.162 7.498 0.664 RESID 153 (N): N 114.867 114.867 118.763 -3.896 RESID 153 (N): HA 4.231 4.231 4.225 0.006 RESID 153 (N): CA 54.800 54.800 54.898 -0.098 RESID 153 (N): CB 41.041 41.041 38.230 2.811 RESID 153 (N): H 7.602 7.602 7.968 -0.366 RESID 154 (M): N 119.633 119.633 117.277 2.356 RESID 154 (M): HA 3.339 3.339 3.934 -0.595 RESID 154 (M): CA 59.333 59.333 58.310 1.023 RESID 154 (M): CB 30.533 30.533 31.497 -0.964 RESID 154 (M): H 8.105 8.105 8.207 -0.102 RESID 155 (H): N 115.385 115.385 116.249 -0.864 RESID 155 (H): HA 4.088 4.088 4.260 -0.172 RESID 155 (H): CA 57.809 57.809 58.193 -0.384 RESID 155 (H): CB 27.373 27.373 30.085 -2.712 RESID 155 (H): H 8.026 8.026 7.441 0.585 RESID 156 (R): N 118.115 118.115 115.617 2.498 RESID 156 (R): HA 4.094 4.094 4.450 -0.356 RESID 156 (R): CA 56.183 56.183 56.057 0.126 RESID 156 (R): CB 30.770 30.770 31.392 -0.622 RESID 156 (R): H 7.540 7.540 7.627 -0.087 RESID 157 (Y): N 121.930 121.930 122.061 -0.131 RESID 157 (Y): HA 4.922 4.922 4.696 0.226 RESID 157 (Y): CA 52.388 52.388 54.935 -2.547 RESID 157 (Y): CB 35.150 35.150 37.206 -2.056 RESID 157 (Y): H 7.513 7.513 7.219 0.294 RESID 158 (P): HA 4.315 4.315 4.502 -0.187 RESID 158 (P): CA 63.737 63.737 62.266 1.471 RESID 158 (P): CB 32.388 32.388 32.573 -0.185 RESID 159 (N): N 114.595 114.595 115.417 -0.822 RESID 159 (N): HA 4.655 4.655 4.807 -0.152 RESID 159 (N): CA 51.711 51.711 52.762 -1.051 RESID 159 (N): CB 38.355 38.355 40.179 -1.824 RESID 159 (N): H 8.330 8.330 8.718 -0.388 RESID 160 (Q): N 113.853 113.853 115.467 -1.614 RESID 160 (Q): HA 4.479 4.479 4.571 -0.092 RESID 160 (Q): CA 54.184 54.184 54.036 0.148 RESID 160 (Q): CB 34.167 34.167 32.393 1.774 RESID 160 (Q): H 7.193 7.193 7.541 -0.348 RESID 161 (V): N 113.073 113.073 115.261 -2.188 RESID 161 (V): HA 4.872 4.872 4.166 0.706 RESID 161 (V): CA 58.974 58.974 59.734 -0.760 RESID 161 (V): CB 33.405 33.405 34.218 -0.813 RESID 161 (V): H 8.483 8.483 8.026 0.457 RESID 162 (Y): N 121.506 121.506 118.043 3.463 RESID 162 (Y): HA 5.497 5.497 5.545 -0.048 RESID 162 (Y): CA 57.041 57.041 56.000 1.041 RESID 162 (Y): CB 42.147 42.147 40.538 1.609 RESID 162 (Y): H 8.442 8.442 8.285 0.157 RESID 163 (Y): N 111.147 111.147 117.797 -6.650 RESID 163 (Y): CA 56.213 56.213 55.713 0.500 RESID 163 (Y): CB 40.270 40.270 41.293 -1.023 RESID 163 (Y): H 8.533 8.533 9.025 -0.492 RESID 164 (R): N 121.055 121.055 119.022 2.033 RESID 164 (R): HA 4.592 4.592 4.785 -0.193 RESID 164 (R): CA 53.140 53.140 52.898 0.242 RESID 164 (R): CB 29.971 29.971 33.044 -3.073 RESID 164 (R): H 7.999 7.999 8.421 -0.422 RESID 165 (P): HA 4.490 4.490 4.615 -0.125 RESID 165 (P): CA 63.264 63.264 63.434 -0.170 RESID 165 (P): CB 32.587 32.587 32.034 0.553 RESID 166 (M): N 120.703 120.703 124.999 -4.296 RESID 166 (M): H 8.846 8.846 8.563 0.283 RESID 170 (S): HA 4.557 4.557 4.348 0.209 RESID 170 (S): CA 59.140 59.140 58.240 0.900 RESID 170 (S): CB 64.140 64.140 63.099 1.041 RESID 171 (N): HA 4.751 4.751 4.750 0.001 RESID 171 (N): CA 52.388 52.388 52.340 0.048 RESID 171 (N): CB 39.935 39.935 40.481 -0.546 RESID 172 (Q): N 120.384 120.384 121.800 -1.416 RESID 172 (Q): CA 59.367 59.367 58.708 0.659 RESID 172 (Q): CB 29.065 29.065 28.558 0.507 RESID 172 (Q): H 8.644 8.644 8.703 -0.059 RESID 173 (N): N 116.790 116.790 117.364 -0.574 RESID 173 (N): HA 4.222 4.222 4.284 -0.062 RESID 173 (N): CA 56.650 56.650 55.898 0.752 RESID 173 (N): CB 37.912 37.912 38.725 -0.813 RESID 173 (N): H 8.343 8.343 8.337 0.006 RESID 174 (N): N 118.443 118.443 118.665 -0.222 RESID 174 (N): CA 56.013 56.013 55.812 0.201 RESID 174 (N): H 8.573 8.573 7.376 1.197 RESID 175 (F): CA 60.988 60.988 61.223 -0.235 RESID 175 (F): CB 39.335 39.335 39.188 0.147 RESID 176 (V): N 120.397 120.397 118.259 2.138 RESID 176 (V): HA 3.482 3.482 3.432 0.050 RESID 176 (V): CA 67.760 67.760 65.969 1.791 RESID 176 (V): CB 32.042 32.042 31.455 0.587 RESID 176 (V): H 8.872 8.872 7.409 1.463 RESID 177 (H): N 116.896 116.896 118.077 -1.181 RESID 177 (H): HA 4.267 4.267 4.260 0.007 RESID 177 (H): CA 59.401 59.401 58.517 0.884 RESID 177 (H): CB 28.400 28.400 29.803 -1.403 RESID 177 (H): H 8.325 8.325 7.392 0.933 RESID 178 (D): N 118.617 118.617 120.663 -2.046 RESID 178 (D): HA 4.507 4.507 4.415 0.092 RESID 178 (D): CA 57.373 57.373 57.993 -0.620 RESID 178 (D): CB 41.219 41.219 41.124 0.095 RESID 178 (D): H 7.690 7.690 8.416 -0.726 RESID 179 (C): N 119.193 119.193 117.795 1.398 RESID 179 (C): HA 4.714 4.714 4.525 0.189 RESID 179 (C): CA 58.690 58.690 62.370 -3.680 RESID 179 (C): CB 40.804 40.804 26.046 14.758 RESID 179 (C): H 8.014 8.014 7.563 0.451 RESID 180 (V): N 124.999 124.999 120.936 4.063 RESID 180 (V): HA 3.616 3.616 3.608 0.008 RESID 180 (V): CA 66.078 66.078 67.231 -1.153 RESID 180 (V): CB 31.912 31.912 31.632 0.280 RESID 180 (V): H 9.061 9.061 7.573 1.488 RESID 181 (N): N 116.182 116.182 118.168 -1.986 RESID 181 (N): HA 4.280 4.280 4.334 -0.054 RESID 181 (N): CA 56.556 56.556 56.391 0.166 RESID 181 (N): CB 38.908 38.908 38.724 0.184 RESID 181 (N): H 7.596 7.596 8.182 -0.586 RESID 182 (I): N 118.815 118.815 119.394 -0.579 RESID 182 (I): HA 3.714 3.714 3.825 -0.111 RESID 182 (I): CA 62.304 62.304 64.574 -2.270 RESID 182 (I): CB 36.703 36.703 36.910 -0.207 RESID 182 (I): H 8.678 8.678 8.168 0.511 RESID 183 (T): N 118.111 118.111 116.956 1.155 RESID 183 (T): HA 4.023 4.023 4.199 -0.176 RESID 183 (T): CA 68.647 68.647 66.763 1.884 RESID 183 (T): CB 68.680 68.680 68.665 0.015 RESID 183 (T): H 8.106 8.106 7.657 0.449 RESID 184 (I): N 120.492 120.492 121.485 -0.993 RESID 184 (I): HA 3.664 3.664 3.755 -0.091 RESID 184 (I): CA 65.418 65.418 64.202 1.216 RESID 184 (I): CB 36.531 36.531 36.710 -0.179 RESID 184 (I): H 8.430 8.430 8.630 -0.200 RESID 185 (K): N 123.000 123.000 120.538 2.462 RESID 185 (K): CA 60.147 60.147 59.557 0.590 RESID 185 (K): CB 32.429 32.429 32.409 0.020 RESID 185 (K): H 8.008 8.008 7.597 0.411 RESID 186 (Q): N 116.514 116.514 118.241 -1.727 RESID 186 (Q): HA 3.995 3.995 3.992 0.003 RESID 186 (Q): CA 57.741 57.741 58.465 -0.724 RESID 186 (Q): CB 28.187 28.187 28.291 -0.104 RESID 186 (Q): H 8.353 8.353 7.879 0.474 RESID 187 (H): N 117.714 117.714 118.469 -0.755 RESID 187 (H): HA 4.593 4.593 4.250 0.343 RESID 187 (H): CA 58.904 58.904 59.999 -1.095 RESID 187 (H): CB 31.026 31.026 30.487 0.539 RESID 187 (H): H 8.131 8.131 8.252 -0.121 RESID 188 (T): N 112.803 112.803 114.815 -2.012 RESID 188 (T): HA 4.179 4.179 3.901 0.278 RESID 188 (T): CA 65.160 65.160 65.946 -0.786 RESID 188 (T): CB 69.167 69.167 68.149 1.018 RESID 188 (T): H 8.208 8.208 7.679 0.529 RESID 189 (V): N 122.231 122.231 122.309 -0.078 RESID 189 (V): HA 3.983 3.983 3.719 0.264 RESID 189 (V): CA 65.189 65.189 67.352 -2.163 RESID 189 (V): CB 31.981 31.981 31.096 0.885 RESID 189 (V): H 7.961 7.961 7.500 0.461 RESID 190 (T): N 115.336 115.336 115.889 -0.553 RESID 190 (T): HA 4.206 4.206 4.048 0.158 RESID 190 (T): CA 64.314 64.314 66.615 -2.301 RESID 190 (T): CB 69.159 69.159 68.313 0.846 RESID 190 (T): H 8.064 8.064 7.851 0.213 RESID 191 (T): N 114.576 114.576 117.299 -2.723 RESID 191 (T): HA 4.170 4.170 3.998 0.172 RESID 191 (T): CA 64.189 64.189 66.147 -1.958 RESID 191 (T): CB 69.009 69.009 68.727 0.282 RESID 191 (T): H 7.996 7.996 7.635 0.361 RESID 192 (T): N 116.916 116.916 117.195 -0.279 RESID 192 (T): HA 4.359 4.359 4.616 -0.257 RESID 192 (T): CA 64.201 64.201 65.285 -1.084 RESID 192 (T): CB 69.159 69.159 68.774 0.385 RESID 192 (T): H 8.139 8.139 7.849 0.290 RESID 193 (T): N 115.788 115.788 118.999 -3.211 RESID 193 (T): HA 4.217 4.217 4.137 0.080 RESID 193 (T): CA 63.839 63.839 65.637 -1.798 RESID 193 (T): CB 69.002 69.002 68.634 0.368 RESID 193 (T): H 7.843 7.843 7.775 0.068 RESID 194 (K): N 120.872 120.872 119.579 1.293 RESID 194 (K): HA 4.339 4.339 4.391 -0.052 RESID 194 (K): CA 56.454 56.454 55.770 0.684 RESID 194 (K): CB 32.636 32.636 32.640 -0.004 RESID 194 (K): H 7.739 7.739 7.509 0.230 RESID 195 (G): N 108.815 108.815 106.939 1.876 RESID 195 (G): CA 45.511 45.511 45.267 0.244 RESID 195 (G): H 8.041 8.041 8.062 -0.021 RESID 196 (E): N 120.018 120.018 121.050 -1.032 RESID 196 (E): HA 4.209 4.209 4.248 -0.039 RESID 196 (E): CA 55.742 55.742 56.239 -0.497 RESID 196 (E): CB 30.673 30.673 30.725 -0.052 RESID 196 (E): H 7.605 7.605 8.178 -0.573 RESID 197 (N): N 119.624 119.624 119.082 0.542 RESID 197 (N): HA 4.621 4.621 4.756 -0.135 RESID 197 (N): CA 52.828 52.828 52.401 0.427 RESID 197 (N): CB 40.491 40.491 39.965 0.526 RESID 197 (N): H 8.389 8.389 8.427 -0.038 RESID 198 (F): N 121.886 121.886 119.539 2.347 RESID 198 (F): HA 5.266 5.266 5.126 0.140 RESID 198 (F): CA 56.827 56.827 55.628 1.199 RESID 198 (F): CB 40.098 40.098 40.606 -0.508 RESID 198 (F): H 8.604 8.604 7.837 0.767 RESID 199 (T): N 116.137 116.137 113.067 3.070 RESID 199 (T): HA 4.604 4.604 4.760 -0.156 RESID 199 (T): CA 60.455 60.455 59.995 0.460 RESID 199 (T): CB 72.222 72.222 71.091 1.131 RESID 199 (T): H 9.532 9.532 9.420 0.112 RESID 200 (E): N 119.964 119.964 120.747 -0.783 RESID 200 (E): HA 4.051 4.051 4.143 -0.092 RESID 200 (E): CA 59.877 59.877 60.361 -0.484 RESID 200 (E): CB 28.787 28.787 29.489 -0.702 RESID 200 (E): H 9.094 9.094 9.026 0.068 RESID 201 (T): N 116.175 116.175 115.361 0.814 RESID 201 (T): HA 3.777 3.777 4.051 -0.274 RESID 201 (T): CA 66.979 66.979 66.794 0.185 RESID 201 (T): CB 68.609 68.609 67.946 0.663 RESID 201 (T): H 7.908 7.908 8.203 -0.295 RESID 202 (D): N 119.979 119.979 123.089 -3.110 RESID 202 (D): HA 4.606 4.606 4.874 -0.268 RESID 202 (D): CA 58.057 58.057 57.845 0.212 RESID 202 (D): CB 41.747 41.747 40.933 0.814 RESID 202 (D): H 7.440 7.440 7.800 -0.360 RESID 203 (V): N 119.217 119.217 119.740 -0.523 RESID 203 (V): HA 3.235 3.235 3.374 -0.139 RESID 203 (V): CA 67.951 67.951 66.525 1.426 RESID 203 (V): CB 31.269 31.269 31.469 -0.200 RESID 203 (V): H 8.181 8.181 7.847 0.334 RESID 204 (K): N 119.368 119.368 119.485 -0.117 RESID 204 (K): HA 4.053 4.053 3.988 0.065 RESID 204 (K): CA 59.526 59.526 59.660 -0.134 RESID 204 (K): CB 32.165 32.165 32.247 -0.082 RESID 204 (K): H 7.766 7.766 7.706 0.060 RESID 205 (M): N 118.449 118.449 118.683 -0.234 RESID 205 (M): HA 4.212 4.212 4.333 -0.121 RESID 205 (M): CA 59.932 59.932 57.823 2.109 RESID 205 (M): CB 33.078 33.078 32.434 0.644 RESID 205 (M): H 8.208 8.208 8.409 -0.201 RESID 206 (M): N 118.457 118.457 116.020 2.437 RESID 206 (M): HA 3.628 3.628 4.013 -0.385 RESID 206 (M): CA 60.147 60.147 58.924 1.223 RESID 206 (M): CB 32.777 32.777 31.448 1.329 RESID 206 (M): H 8.731 8.731 8.076 0.655 RESID 207 (E): N 119.394 119.394 121.337 -1.943 RESID 207 (E): HA 3.672 3.672 3.978 -0.306 RESID 207 (E): CA 60.742 60.742 59.157 1.585 RESID 207 (E): CB 28.448 28.448 29.722 -1.274 RESID 207 (E): H 8.650 8.650 8.442 0.208 RESID 208 (R): N 117.131 117.131 119.923 -2.792 RESID 208 (R): HA 4.163 4.163 4.114 0.049 RESID 208 (R): CA 58.283 58.283 58.455 -0.172 RESID 208 (R): CB 30.101 30.101 29.954 0.147 RESID 208 (R): H 7.205 7.205 8.149 -0.944 RESID 209 (M): N 120.120 120.120 117.383 2.737 RESID 209 (M): HA 3.852 3.852 4.192 -0.340 RESID 209 (M): CA 59.571 59.571 59.167 0.404 RESID 209 (M): CB 32.042 32.042 32.566 -0.524 RESID 209 (M): H 8.377 8.377 7.992 0.385 RESID 210 (V): N 119.588 119.588 117.314 2.274 RESID 210 (V): HA 3.687 3.687 3.753 -0.066 RESID 210 (V): CA 66.016 66.016 65.651 0.365 RESID 210 (V): CB 31.497 31.497 30.629 0.868 RESID 210 (V): H 9.566 9.566 7.672 1.894 RESID 211 (E): N 121.174 121.174 121.008 0.166 RESID 211 (E): HA 3.566 3.566 4.003 -0.437 RESID 211 (E): CA 61.072 61.072 59.230 1.842 RESID 211 (E): CB 28.921 28.921 29.671 -0.750 RESID 211 (E): H 7.856 7.856 7.790 0.066 RESID 212 (Q): N 114.809 114.809 118.527 -3.718 RESID 212 (Q): HA 3.964 3.964 3.997 -0.033 RESID 212 (Q): CA 58.927 58.927 58.437 0.490 RESID 212 (Q): CB 27.583 27.583 28.288 -0.705 RESID 212 (Q): H 7.004 7.004 8.049 -1.045 RESID 213 (M): N 119.613 119.613 119.574 0.039 RESID 213 (M): HA 4.146 4.146 4.022 0.124 RESID 213 (M): CA 59.842 59.842 59.825 0.017 RESID 213 (M): CB 31.911 31.911 32.286 -0.375 RESID 213 (M): H 8.015 8.015 8.259 -0.244 RESID 214 (C): N 119.258 119.258 118.770 0.488 RESID 214 (C): HA 4.259 4.259 4.063 0.196 RESID 214 (C): CA 60.011 60.011 62.131 -2.120 RESID 214 (C): CB 42.063 42.063 25.672 16.391 RESID 214 (C): H 9.279 9.279 7.695 1.584 RESID 215 (I): N 123.891 123.891 119.930 3.961 RESID 215 (I): HA 3.546 3.546 3.629 -0.083 RESID 215 (I): CA 66.428 66.428 65.391 1.037 RESID 215 (I): CB 37.814 37.814 37.800 0.014 RESID 215 (I): H 8.195 8.195 7.829 0.366 RESID 216 (T): N 118.815 118.815 117.306 1.509 RESID 216 (T): HA 3.918 3.918 4.151 -0.233 RESID 216 (T): CA 67.400 67.400 65.947 1.453 RESID 216 (T): CB 69.608 69.608 68.310 1.298 RESID 216 (T): H 8.091 8.091 8.436 -0.345 RESID 217 (Q): N 122.330 122.330 121.202 1.128 RESID 217 (Q): HA 3.625 3.625 4.052 -0.427 RESID 217 (Q): CA 58.622 58.622 58.883 -0.261 RESID 217 (Q): CB 28.134 28.134 27.988 0.146 RESID 217 (Q): H 8.742 8.742 8.699 0.043 RESID 218 (Y): N 121.548 121.548 121.910 -0.362 RESID 218 (Y): HA 4.532 4.532 4.138 0.394 RESID 218 (Y): CA 61.976 61.976 61.793 0.183 RESID 218 (Y): CB 37.912 37.912 38.488 -0.576 RESID 218 (Y): H 8.565 8.565 7.828 0.737 RESID 219 (E): N 120.789 120.789 118.875 1.914 RESID 219 (E): HA 3.746 3.746 3.963 -0.217 RESID 219 (E): CA 59.356 59.356 59.686 -0.330 RESID 219 (E): CB 28.324 28.324 29.355 -1.031 RESID 219 (E): H 8.273 8.273 7.905 0.368 RESID 220 (R): N 119.196 119.196 120.191 -0.995 RESID 220 (R): HA 3.960 3.960 3.976 -0.016 RESID 220 (R): CA 59.266 59.266 59.959 -0.693 RESID 220 (R): CB 30.337 30.337 30.279 0.059 RESID 220 (R): H 7.953 7.953 8.615 -0.662 RESID 221 (E): N 118.869 118.869 118.557 0.312 RESID 221 (E): HA 4.008 4.008 4.041 -0.033 RESID 221 (E): CA 57.967 57.967 58.981 -1.014 RESID 221 (E): CB 29.708 29.708 29.226 0.482 RESID 221 (E): H 8.319 8.319 8.276 0.043 RESID 222 (S): N 115.760 115.760 115.349 0.411 RESID 222 (S): HA 3.902 3.902 4.053 -0.151 RESID 222 (S): CA 61.231 61.231 61.842 -0.611 RESID 222 (S): CB 62.761 62.761 63.046 -0.285 RESID 222 (S): H 8.364 8.364 7.576 0.788 RESID 223 (Q): N 120.369 120.369 119.773 0.596 RESID 223 (Q): HA 4.099 4.099 4.537 -0.438 RESID 223 (Q): CA 58.114 58.114 58.144 -0.030 RESID 223 (Q): CB 28.370 28.370 28.854 -0.484 RESID 223 (Q): H 7.604 7.604 8.120 -0.516 RESID 224 (A): N 120.824 120.824 121.768 -0.944 RESID 224 (A): HA 4.152 4.152 4.168 -0.016 RESID 224 (A): CA 54.154 54.154 53.749 0.405 RESID 224 (A): CB 18.645 18.645 18.341 0.304 RESID 224 (A): H 7.505 7.505 8.415 -0.910 RESID 225 (Y): N 119.164 119.164 118.208 0.956 RESID 225 (Y): HA 4.172 4.172 4.131 0.041 RESID 225 (Y): CA 60.252 60.252 60.041 0.211 RESID 225 (Y): CB 38.994 38.994 38.703 0.291 RESID 225 (Y): H 7.990 7.990 7.374 0.616 RESID 226 (Y): N 118.218 118.218 119.334 -1.116 RESID 226 (Y): HA 4.355 4.355 4.276 0.079 RESID 226 (Y): CA 59.120 59.120 57.808 1.312 RESID 226 (Y): CB 38.207 38.207 36.729 1.478 RESID 226 (Y): H 7.897 7.897 7.354 0.543 RESID 227 (Q): N 119.608 119.608 124.688 -5.080 RESID 227 (Q): HA 4.213 4.213 4.372 -0.159 RESID 227 (Q): CA 56.350 56.350 55.968 0.382 RESID 227 (Q): CB 28.912 28.912 28.622 0.290 RESID 227 (Q): H 7.847 7.847 8.487 -0.640 RESID 228 (R): N 120.799 120.799 127.032 -6.233 RESID 228 (R): HA 4.244 4.244 4.499 -0.255 RESID 228 (R): CA 56.793 56.793 55.342 1.451 RESID 228 (R): CB 30.731 30.731 29.631 1.101 RESID 228 (R): H 7.947 7.947 8.599 -0.652 RESID 229 (G): N 109.550 109.550 112.758 -3.208 RESID 229 (G): CA 45.296 45.296 44.601 0.695 RESID 229 (G): H 8.244 8.244 8.524 -0.280 RESID 230 (S): N 115.760 115.760 115.574 0.186 RESID 230 (S): HA 4.471 4.471 4.712 -0.241 RESID 230 (S): CA 58.249 58.249 57.691 0.558 RESID 230 (S): CB 64.256 64.256 64.221 0.035 RESID 230 (S): H 8.117 8.117 7.605 0.512 N HA C CA CB H RESID 122 (V): -2.729 -0.256 ----- 0.301 1.279 -0.320 RESID 123 (G): -1.807 ----- ----- 0.484 ----- 0.001 RESID 124 (G): 0.160 ----- ----- -0.532 ----- 0.143 RESID 125 (L): -0.340 -0.383 ----- 0.968 -0.484 -0.002 RESID 126 (G): 1.230 ----- ----- 0.923 ----- 0.042 RESID 127 (G): -1.066 ----- ----- 0.464 ----- -0.173 RESID 128 (Y): -2.822 -0.127 ----- 0.710 0.252 0.137 RESID 129 (M): -1.863 0.014 ----- -0.928 1.127 0.191 RESID 130 (L): -4.626 -0.501 ----- -0.688 -0.286 -0.421 RESID 131 (G): 2.516 ----- ----- 0.058 ----- 0.434 RESID 132 (S): -2.714 0.159 ----- -0.554 1.096 -0.387 RESID 133 (A): 5.023 0.306 ----- 0.169 -0.215 1.159 RESID 134 (M): 2.869 -0.197 ----- 0.165 1.632 0.659 RESID 135 (S): -2.756 -0.039 ----- -1.078 -0.058 -0.042 RESID 136 (R): 5.696 ----- ----- 0.973 ----- 0.573 RESID 137 (P): ----- -0.165 ----- -0.637 -0.174 ----- RESID 138 (I): -2.120 -0.608 ----- 2.069 -4.908 0.388 RESID 139 (I): 3.220 -0.281 ----- -1.529 -0.631 -2.232 RESID 140 (H): -4.704 0.111 ----- -1.230 -1.493 -0.378 RESID 141 (F): -1.110 -0.326 ----- -0.018 1.476 2.222 RESID 142 (G): 6.153 ----- ----- 0.159 ----- -0.030 RESID 143 (S): -3.067 -0.048 ----- 0.488 1.151 -1.420 RESID 144 (D): 2.160 -0.036 ----- 1.375 -0.337 0.113 RESID 145 (Y): -1.677 0.148 ----- -0.999 -0.576 0.865 RESID 146 (E): 1.920 -0.358 ----- -0.419 1.069 -0.882 RESID 147 (D): -1.125 -0.043 ----- 1.411 -0.852 0.612 RESID 148 (R): 1.603 -0.165 ----- 1.677 0.082 -0.366 RESID 149 (Y): -0.632 -0.185 ----- 0.236 -0.277 -0.065 RESID 150 (Y): 0.882 -0.102 ----- 1.607 -0.319 0.218 RESID 151 (R): 0.388 0.005 ----- 1.716 0.239 -0.208 RESID 152 (E): 1.506 -0.078 ----- 0.924 0.014 0.664 RESID 153 (N): -3.896 0.006 ----- -0.098 2.811 -0.366 RESID 154 (M): 2.356 -0.595 ----- 1.023 -0.964 -0.102 RESID 155 (H): -0.864 -0.172 ----- -0.384 -2.712 0.585 RESID 156 (R): 2.498 -0.356 ----- 0.126 -0.622 -0.087 RESID 157 (Y): -0.131 0.226 ----- -2.547 -2.056 0.294 RESID 158 (P): ----- -0.187 ----- 1.471 -0.185 ----- RESID 159 (N): -0.822 -0.152 ----- -1.051 -1.824 -0.388 RESID 160 (Q): -1.614 -0.092 ----- 0.148 1.774 -0.348 RESID 161 (V): -2.188 0.706 ----- -0.760 -0.813 0.457 RESID 162 (Y): 3.463 -0.048 ----- 1.041 1.609 0.157 RESID 163 (Y): -6.650 ----- ----- 0.500 -1.023 -0.492 RESID 164 (R): 2.033 -0.193 ----- 0.242 -3.073 -0.422 RESID 165 (P): ----- -0.125 ----- -0.170 0.553 ----- RESID 166 (M): -4.296 ----- ----- ----- ----- 0.283 RESID 170 (S): ----- 0.209 ----- 0.900 1.041 ----- RESID 171 (N): ----- 0.001 ----- 0.048 -0.546 ----- RESID 172 (Q): -1.416 ----- ----- 0.659 0.507 -0.059 RESID 173 (N): -0.574 -0.062 ----- 0.752 -0.813 0.006 RESID 174 (N): -0.222 ----- ----- 0.201 ----- 1.197 RESID 175 (F): ----- ----- ----- -0.235 0.147 ----- RESID 176 (V): 2.138 0.050 ----- 1.791 0.587 1.463 RESID 177 (H): -1.181 0.007 ----- 0.884 -1.403 0.933 RESID 178 (D): -2.046 0.092 ----- -0.620 0.095 -0.726 RESID 179 (C): 1.398 0.189 ----- -3.680 14.758 0.451 RESID 180 (V): 4.063 0.008 ----- -1.153 0.280 1.488 RESID 181 (N): -1.986 -0.054 ----- 0.166 0.184 -0.586 RESID 182 (I): -0.579 -0.111 ----- -2.270 -0.207 0.511 RESID 183 (T): 1.155 -0.176 ----- 1.884 0.015 0.449 RESID 184 (I): -0.993 -0.091 ----- 1.216 -0.179 -0.200 RESID 185 (K): 2.462 ----- ----- 0.590 0.020 0.411 RESID 186 (Q): -1.727 0.003 ----- -0.724 -0.104 0.474 RESID 187 (H): -0.755 0.343 ----- -1.095 0.539 -0.121 RESID 188 (T): -2.012 0.278 ----- -0.786 1.018 0.529 RESID 189 (V): -0.078 0.264 ----- -2.163 0.885 0.461 RESID 190 (T): -0.553 0.158 ----- -2.301 0.846 0.213 RESID 191 (T): -2.723 0.172 ----- -1.958 0.282 0.361 RESID 192 (T): -0.279 -0.257 ----- -1.084 0.385 0.290 RESID 193 (T): -3.211 0.080 ----- -1.798 0.368 0.068 RESID 194 (K): 1.293 -0.052 ----- 0.684 -0.004 0.230 RESID 195 (G): 1.876 ----- ----- 0.244 ----- -0.021 RESID 196 (E): -1.032 -0.039 ----- -0.497 -0.052 -0.573 RESID 197 (N): 0.542 -0.135 ----- 0.427 0.526 -0.038 RESID 198 (F): 2.347 0.140 ----- 1.199 -0.508 0.767 RESID 199 (T): 3.070 -0.156 ----- 0.460 1.131 0.112 RESID 200 (E): -0.783 -0.092 ----- -0.484 -0.702 0.068 RESID 201 (T): 0.814 -0.274 ----- 0.185 0.663 -0.295 RESID 202 (D): -3.110 -0.268 ----- 0.212 0.814 -0.360 RESID 203 (V): -0.523 -0.139 ----- 1.426 -0.200 0.334 RESID 204 (K): -0.117 0.065 ----- -0.134 -0.082 0.060 RESID 205 (M): -0.234 -0.121 ----- 2.109 0.644 -0.201 RESID 206 (M): 2.437 -0.385 ----- 1.223 1.329 0.655 RESID 207 (E): -1.943 -0.306 ----- 1.585 -1.274 0.208 RESID 208 (R): -2.792 0.049 ----- -0.172 0.147 -0.944 RESID 209 (M): 2.737 -0.340 ----- 0.404 -0.524 0.385 RESID 210 (V): 2.274 -0.066 ----- 0.365 0.868 1.894 RESID 211 (E): 0.166 -0.437 ----- 1.842 -0.750 0.066 RESID 212 (Q): -3.718 -0.033 ----- 0.490 -0.705 -1.045 RESID 213 (M): 0.039 0.124 ----- 0.017 -0.375 -0.244 RESID 214 (C): 0.488 0.196 ----- -2.120 16.391 1.584 RESID 215 (I): 3.961 -0.083 ----- 1.037 0.014 0.366 RESID 216 (T): 1.509 -0.233 ----- 1.453 1.298 -0.345 RESID 217 (Q): 1.128 -0.427 ----- -0.261 0.146 0.043 RESID 218 (Y): -0.362 0.394 ----- 0.183 -0.576 0.737 RESID 219 (E): 1.914 -0.217 ----- -0.330 -1.031 0.368 RESID 220 (R): -0.995 -0.016 ----- -0.693 0.059 -0.662 RESID 221 (E): 0.312 -0.033 ----- -1.014 0.482 0.043 RESID 222 (S): 0.411 -0.151 ----- -0.611 -0.285 0.788 RESID 223 (Q): 0.596 -0.438 ----- -0.030 -0.484 -0.516 RESID 224 (A): -0.944 -0.016 ----- 0.405 0.304 -0.910 RESID 225 (Y): 0.956 0.041 ----- 0.211 0.291 0.616 RESID 226 (Y): -1.116 0.079 ----- 1.312 1.478 0.543 RESID 227 (Q): -5.080 -0.159 ----- 0.382 0.290 -0.640 RESID 228 (R): -6.233 -0.255 ----- 1.451 1.101 -0.652 RESID 229 (G): -3.208 ----- ----- 0.695 ----- -0.280 RESID 230 (S): 0.186 -0.241 ----- 0.558 0.035 0.512 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 101 Average Difference: 0.258 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 108 Average Difference: 0.085 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 106 Average Difference: -0.110 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 2.485 ppm Count: 96 Average Difference: -0.327 +/- 2.476 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 101 Average Difference: -0.110 +/- 0.652 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 122.910 -3.286 RESID 121 (V): HA 4.111 4.111 4.527 -0.416 RESID 121 (V): CA 62.163 62.163 63.069 -0.906 RESID 121 (V): CB 32.473 32.473 31.363 1.110 RESID 121 (V): H 8.091 8.091 8.399 -0.308 RESID 122 (V): N 124.582 124.582 125.468 -0.886 RESID 122 (V): HA 4.070 4.070 4.346 -0.276 RESID 122 (V): CA 62.427 62.427 62.351 0.076 RESID 122 (V): CB 32.655 32.655 33.914 -1.259 RESID 122 (V): H 8.224 8.224 8.231 -0.007 RESID 123 (G): N 113.420 113.420 111.419 2.001 RESID 123 (G): CA 45.376 45.376 45.084 0.292 RESID 123 (G): H 8.528 8.528 9.004 -0.476 RESID 124 (G): N 108.438 108.438 108.080 0.358 RESID 124 (G): CA 45.342 45.342 44.464 0.878 RESID 124 (G): H 8.228 8.228 7.822 0.406 RESID 125 (L): N 121.917 121.917 120.275 1.642 RESID 125 (L): HA 4.344 4.344 4.059 0.285 RESID 125 (L): CA 54.900 54.900 55.386 -0.485 RESID 125 (L): CB 42.609 42.609 41.273 1.336 RESID 125 (L): H 8.171 8.171 8.573 -0.402 RESID 126 (G): N 109.965 109.965 108.007 1.958 RESID 126 (G): CA 46.197 46.197 45.923 0.274 RESID 126 (G): H 8.468 8.468 8.563 -0.095 RESID 127 (G): N 108.830 108.830 107.984 0.846 RESID 127 (G): CA 45.163 45.163 45.029 0.134 RESID 127 (G): H 8.282 8.282 7.470 0.812 RESID 128 (Y): N 117.667 117.667 120.766 -3.099 RESID 128 (Y): HA 4.468 4.468 4.892 -0.424 RESID 128 (Y): CA 58.046 58.046 56.711 1.335 RESID 128 (Y): CB 40.257 40.257 41.375 -1.118 RESID 128 (Y): H 7.700 7.700 7.642 0.058 RESID 129 (M): N 120.799 120.799 122.830 -2.031 RESID 129 (M): HA 4.501 4.501 4.729 -0.228 RESID 129 (M): CA 53.699 53.699 53.757 -0.058 RESID 129 (M): CB 34.459 34.459 34.625 -0.166 RESID 129 (M): H 8.984 8.984 9.184 -0.200 RESID 130 (L): N 121.559 121.559 127.330 -5.771 RESID 130 (L): HA 4.460 4.460 4.867 -0.407 RESID 130 (L): CA 53.104 53.104 53.689 -0.585 RESID 130 (L): CB 43.706 43.706 44.341 -0.635 RESID 130 (L): H 8.037 8.037 8.618 -0.581 RESID 131 (G): N 114.981 114.981 113.737 1.244 RESID 131 (G): CA 44.810 44.810 46.099 -1.289 RESID 131 (G): H 9.293 9.293 7.924 1.369 RESID 132 (S): N 113.682 113.682 119.445 -5.763 RESID 132 (S): HA 4.391 4.391 4.444 -0.053 RESID 132 (S): CA 58.520 58.520 58.928 -0.408 RESID 132 (S): CB 64.166 64.166 63.422 0.744 RESID 132 (S): H 8.348 8.348 8.410 -0.062 RESID 133 (A): N 125.770 125.770 127.613 -1.843 RESID 133 (A): HA 4.384 4.384 4.765 -0.381 RESID 133 (A): CA 52.931 52.931 50.602 2.329 RESID 133 (A): CB 18.465 18.465 21.675 -3.210 RESID 133 (A): H 8.755 8.755 8.206 0.549 RESID 134 (M): N 120.750 120.750 119.180 1.570 RESID 134 (M): HA 4.734 4.734 4.754 -0.020 RESID 134 (M): CA 53.845 53.845 54.791 -0.945 RESID 134 (M): CB 37.222 37.222 35.232 1.990 RESID 134 (M): H 8.676 8.676 8.376 0.300 RESID 135 (S): N 116.137 116.137 119.168 -3.031 RESID 135 (S): HA 4.309 4.309 4.313 -0.004 RESID 135 (S): CA 59.074 59.074 60.161 -1.087 RESID 135 (S): CB 63.575 63.575 63.716 -0.141 RESID 135 (S): H 8.416 8.416 8.582 -0.166 RESID 136 (R): N 126.711 126.711 119.011 7.700 RESID 136 (R): CA 54.895 54.895 53.629 1.266 RESID 136 (R): H 8.580 8.580 7.843 0.737 RESID 137 (P): HA 4.413 4.413 4.487 -0.074 RESID 137 (P): CA 62.145 62.145 62.694 -0.548 RESID 137 (P): CB 32.271 32.271 32.118 0.152 RESID 138 (I): N 122.330 122.330 124.912 -2.582 RESID 138 (I): HA 4.139 4.139 4.687 -0.548 RESID 138 (I): CA 60.892 60.892 58.990 1.902 RESID 138 (I): CB 36.300 36.300 40.904 -4.604 RESID 138 (I): H 8.670 8.670 8.277 0.393 RESID 139 (I): N 126.938 126.938 125.909 1.029 RESID 139 (I): HA 3.890 3.890 4.163 -0.273 RESID 139 (I): CA 58.520 58.520 59.674 -1.154 RESID 139 (I): CB 38.829 38.829 39.412 -0.583 RESID 139 (I): H 6.219 6.219 8.333 -2.114 RESID 140 (H): N 121.930 121.930 126.922 -4.992 RESID 140 (H): HA 4.935 4.935 4.783 0.152 RESID 140 (H): CA 54.082 54.082 55.828 -1.746 RESID 140 (H): CB 29.585 29.585 31.799 -2.214 RESID 140 (H): H 8.180 8.180 8.352 -0.172 RESID 141 (F): N 124.229 124.229 124.302 -0.073 RESID 141 (F): HA 4.302 4.302 4.348 -0.046 RESID 141 (F): CA 59.367 59.367 58.954 0.413 RESID 141 (F): CB 41.594 41.594 39.829 1.765 RESID 141 (F): H 10.365 10.365 8.511 1.854 RESID 142 (G): N 108.824 108.824 103.190 5.634 RESID 142 (G): CA 45.714 45.714 44.991 0.723 RESID 142 (G): H 8.965 8.965 7.850 1.115 RESID 143 (S): N 111.850 111.850 116.416 -4.566 RESID 143 (S): HA 4.770 4.770 4.810 -0.040 RESID 143 (S): CA 56.657 56.657 56.980 -0.323 RESID 143 (S): CB 66.165 66.165 65.010 1.155 RESID 143 (S): H 7.257 7.257 8.574 -1.317 RESID 144 (D): N 124.733 124.733 122.365 2.368 RESID 144 (D): HA 4.470 4.470 4.540 -0.070 RESID 144 (D): CA 57.549 57.549 56.966 0.583 RESID 144 (D): CB 40.505 40.505 41.097 -0.592 RESID 144 (D): H 9.003 9.003 8.963 0.040 RESID 145 (Y): N 118.819 118.819 121.446 -2.627 RESID 145 (Y): HA 4.168 4.168 4.227 -0.059 RESID 145 (Y): CA 61.468 61.468 62.030 -0.562 RESID 145 (Y): CB 37.912 37.912 38.190 -0.278 RESID 145 (Y): H 8.534 8.534 8.248 0.286 RESID 146 (E): N 119.247 119.247 117.734 1.513 RESID 146 (E): HA 3.565 3.565 4.032 -0.467 RESID 146 (E): CA 59.808 59.808 60.140 -0.332 RESID 146 (E): CB 30.059 30.059 28.920 1.139 RESID 146 (E): H 7.675 7.675 8.814 -1.139 RESID 147 (D): N 119.643 119.643 121.113 -1.470 RESID 147 (D): HA 4.646 4.646 4.700 -0.054 RESID 147 (D): CA 58.503 58.503 57.461 1.042 RESID 147 (D): CB 40.171 40.171 41.379 -1.208 RESID 147 (D): H 8.200 8.200 7.658 0.542 RESID 148 (R): N 120.244 120.244 119.694 0.550 RESID 148 (R): HA 4.000 4.000 4.062 -0.062 RESID 148 (R): CA 59.636 59.636 59.484 0.152 RESID 148 (R): CB 30.059 30.059 30.462 -0.403 RESID 148 (R): H 8.178 8.178 8.210 -0.032 RESID 149 (Y): N 121.408 121.408 119.730 1.678 RESID 149 (Y): HA 3.803 3.803 4.020 -0.217 RESID 149 (Y): CA 62.247 62.247 62.014 0.233 RESID 149 (Y): CB 38.118 38.118 38.311 -0.193 RESID 149 (Y): H 8.283 8.283 8.459 -0.176 RESID 150 (Y): N 120.797 120.797 119.605 1.192 RESID 150 (Y): HA 4.068 4.068 4.193 -0.125 RESID 150 (Y): CA 63.117 63.117 62.154 0.963 RESID 150 (Y): CB 38.257 38.257 38.594 -0.337 RESID 150 (Y): H 8.948 8.948 8.340 0.608 RESID 151 (R): N 118.057 118.057 116.273 1.784 RESID 151 (R): HA 3.909 3.909 3.828 0.081 RESID 151 (R): CA 60.050 60.050 59.023 1.027 RESID 151 (R): CB 29.901 29.901 30.162 -0.261 RESID 151 (R): H 7.976 7.976 7.817 0.159 RESID 152 (E): N 116.916 116.916 117.292 -0.376 RESID 152 (E): HA 4.049 4.049 4.200 -0.151 RESID 152 (E): CA 58.125 58.125 58.339 -0.214 RESID 152 (E): CB 29.743 29.743 30.186 -0.443 RESID 152 (E): H 8.162 8.162 7.584 0.578 RESID 153 (N): N 114.867 114.867 117.941 -3.074 RESID 153 (N): HA 4.231 4.231 4.274 -0.043 RESID 153 (N): CA 54.800 54.800 55.022 -0.222 RESID 153 (N): CB 41.041 41.041 38.278 2.763 RESID 153 (N): H 7.602 7.602 7.940 -0.338 RESID 154 (M): N 119.633 119.633 116.853 2.780 RESID 154 (M): HA 3.339 3.339 3.921 -0.582 RESID 154 (M): CA 59.333 59.333 58.133 1.200 RESID 154 (M): CB 30.533 30.533 31.208 -0.675 RESID 154 (M): H 8.105 8.105 8.064 0.041 RESID 155 (H): N 115.385 115.385 116.662 -1.277 RESID 155 (H): HA 4.088 4.088 4.315 -0.227 RESID 155 (H): CA 57.809 57.809 57.719 0.090 RESID 155 (H): CB 27.373 27.373 29.839 -2.466 RESID 155 (H): H 8.026 8.026 7.172 0.854 RESID 156 (R): N 118.115 118.115 116.779 1.336 RESID 156 (R): HA 4.094 4.094 4.501 -0.407 RESID 156 (R): CA 56.183 56.183 55.486 0.697 RESID 156 (R): CB 30.770 30.770 31.413 -0.643 RESID 156 (R): H 7.540 7.540 7.771 -0.231 RESID 157 (Y): N 121.930 121.930 120.669 1.261 RESID 157 (Y): HA 4.922 4.922 4.324 0.598 RESID 157 (Y): CA 52.388 52.388 55.724 -3.336 RESID 157 (Y): CB 35.150 35.150 36.703 -1.553 RESID 157 (Y): H 7.513 7.513 7.015 0.498 RESID 158 (P): HA 4.315 4.315 4.519 -0.204 RESID 158 (P): CA 63.737 63.737 62.735 1.002 RESID 158 (P): CB 32.388 32.388 32.419 -0.031 RESID 159 (N): N 114.595 114.595 116.183 -1.588 RESID 159 (N): HA 4.655 4.655 4.756 -0.101 RESID 159 (N): CA 51.711 51.711 53.041 -1.330 RESID 159 (N): CB 38.355 38.355 40.368 -2.013 RESID 159 (N): H 8.330 8.330 8.812 -0.482 RESID 160 (Q): N 113.853 113.853 114.228 -0.375 RESID 160 (Q): HA 4.479 4.479 4.615 -0.136 RESID 160 (Q): CA 54.184 54.184 54.095 0.089 RESID 160 (Q): CB 34.167 34.167 32.262 1.905 RESID 160 (Q): H 7.193 7.193 7.457 -0.264 RESID 161 (V): N 113.073 113.073 111.348 1.725 RESID 161 (V): HA 4.872 4.872 4.392 0.480 RESID 161 (V): CA 58.974 58.974 59.010 -0.036 RESID 161 (V): CB 33.405 33.405 34.673 -1.268 RESID 161 (V): H 8.483 8.483 7.816 0.667 RESID 162 (Y): N 121.506 121.506 117.390 4.116 RESID 162 (Y): HA 5.497 5.497 5.436 0.061 RESID 162 (Y): CA 57.041 57.041 55.909 1.132 RESID 162 (Y): CB 42.147 42.147 40.128 2.019 RESID 162 (Y): H 8.442 8.442 7.909 0.533 RESID 163 (Y): N 111.147 111.147 117.161 -6.014 RESID 163 (Y): CA 56.213 56.213 54.968 1.245 RESID 163 (Y): CB 40.270 40.270 40.805 -0.535 RESID 163 (Y): H 8.533 8.533 9.064 -0.531 RESID 164 (R): N 121.055 121.055 119.219 1.836 RESID 164 (R): HA 4.592 4.592 4.905 -0.313 RESID 164 (R): CA 53.140 53.140 53.397 -0.257 RESID 164 (R): CB 29.971 29.971 31.183 -1.212 RESID 164 (R): H 7.999 7.999 9.041 -1.042 RESID 165 (P): HA 4.490 4.490 4.522 -0.032 RESID 165 (P): CA 63.264 63.264 63.036 0.228 RESID 165 (P): CB 32.587 32.587 32.279 0.308 RESID 166 (M): N 120.703 120.703 123.143 -2.440 RESID 166 (M): H 8.846 8.846 8.360 0.486 RESID 170 (S): HA 4.557 4.557 4.689 -0.132 RESID 170 (S): CA 59.140 59.140 57.248 1.892 RESID 170 (S): CB 64.140 64.140 65.022 -0.882 RESID 171 (N): HA 4.751 4.751 4.392 0.359 RESID 171 (N): CA 52.388 52.388 54.613 -2.225 RESID 171 (N): CB 39.935 39.935 37.894 2.041 RESID 172 (Q): N 120.384 120.384 119.729 0.655 RESID 172 (Q): CA 59.367 59.367 58.443 0.924 RESID 172 (Q): CB 29.065 29.065 29.255 -0.190 RESID 172 (Q): H 8.644 8.644 8.683 -0.039 RESID 173 (N): N 116.790 116.790 117.909 -1.119 RESID 173 (N): HA 4.222 4.222 4.517 -0.295 RESID 173 (N): CA 56.650 56.650 55.734 0.916 RESID 173 (N): CB 37.912 37.912 37.690 0.222 RESID 173 (N): H 8.343 8.343 8.663 -0.320 RESID 174 (N): N 118.443 118.443 118.063 0.380 RESID 174 (N): CA 56.013 56.013 56.407 -0.394 RESID 174 (N): H 8.573 8.573 8.604 -0.031 RESID 175 (F): CA 60.988 60.988 61.686 -0.698 RESID 175 (F): CB 39.335 39.335 38.968 0.367 RESID 176 (V): N 120.397 120.397 119.564 0.833 RESID 176 (V): HA 3.482 3.482 3.411 0.071 RESID 176 (V): CA 67.760 67.760 67.021 0.739 RESID 176 (V): CB 32.042 32.042 31.320 0.723 RESID 176 (V): H 8.872 8.872 7.608 1.264 RESID 177 (H): N 116.896 116.896 117.857 -0.961 RESID 177 (H): HA 4.267 4.267 4.209 0.058 RESID 177 (H): CA 59.401 59.401 58.731 0.670 RESID 177 (H): CB 28.400 28.400 30.111 -1.711 RESID 177 (H): H 8.325 8.325 8.315 0.010 RESID 178 (D): N 118.617 118.617 120.921 -2.304 RESID 178 (D): HA 4.507 4.507 4.465 0.042 RESID 178 (D): CA 57.373 57.373 57.514 -0.141 RESID 178 (D): CB 41.219 41.219 40.843 0.376 RESID 178 (D): H 7.690 7.690 8.406 -0.716 RESID 179 (C): N 119.193 119.193 118.678 0.515 RESID 179 (C): HA 4.714 4.714 4.545 0.169 RESID 179 (C): CA 58.690 58.690 62.678 -3.989 RESID 179 (C): CB 40.804 40.804 25.799 15.005 RESID 179 (C): H 8.014 8.014 8.043 -0.029 RESID 180 (V): N 124.999 124.999 120.924 4.075 RESID 180 (V): HA 3.616 3.616 3.566 0.050 RESID 180 (V): CA 66.078 66.078 67.640 -1.562 RESID 180 (V): CB 31.912 31.912 31.559 0.353 RESID 180 (V): H 9.061 9.061 7.705 1.356 RESID 181 (N): N 116.182 116.182 118.410 -2.228 RESID 181 (N): HA 4.280 4.280 4.406 -0.126 RESID 181 (N): CA 56.556 56.556 56.307 0.249 RESID 181 (N): CB 38.908 38.908 38.316 0.592 RESID 181 (N): H 7.596 7.596 8.065 -0.469 RESID 182 (I): N 118.815 118.815 118.652 0.163 RESID 182 (I): HA 3.714 3.714 3.624 0.090 RESID 182 (I): CA 62.304 62.304 64.042 -1.738 RESID 182 (I): CB 36.703 36.703 35.967 0.736 RESID 182 (I): H 8.678 8.678 8.717 -0.039 RESID 183 (T): N 118.111 118.111 117.545 0.566 RESID 183 (T): HA 4.023 4.023 4.331 -0.308 RESID 183 (T): CA 68.647 68.647 66.883 1.764 RESID 183 (T): CB 68.680 68.680 68.841 -0.161 RESID 183 (T): H 8.106 8.106 7.766 0.340 RESID 184 (I): N 120.492 120.492 121.859 -1.367 RESID 184 (I): HA 3.664 3.664 3.792 -0.128 RESID 184 (I): CA 65.418 65.418 64.186 1.232 RESID 184 (I): CB 36.531 36.531 36.518 0.013 RESID 184 (I): H 8.430 8.430 8.721 -0.291 RESID 185 (K): N 123.000 123.000 120.872 2.128 RESID 185 (K): CA 60.147 60.147 58.872 1.275 RESID 185 (K): CB 32.429 32.429 31.703 0.726 RESID 185 (K): H 8.008 8.008 8.545 -0.537 RESID 186 (Q): N 116.514 116.514 119.416 -2.902 RESID 186 (Q): HA 3.995 3.995 3.856 0.139 RESID 186 (Q): CA 57.741 57.741 58.983 -1.242 RESID 186 (Q): CB 28.187 28.187 28.361 -0.174 RESID 186 (Q): H 8.353 8.353 8.376 -0.023 RESID 187 (H): N 117.714 117.714 116.303 1.411 RESID 187 (H): HA 4.593 4.593 4.494 0.099 RESID 187 (H): CA 58.904 58.904 59.588 -0.684 RESID 187 (H): CB 31.026 31.026 30.546 0.480 RESID 187 (H): H 8.131 8.131 8.203 -0.072 RESID 188 (T): N 112.803 112.803 115.003 -2.200 RESID 188 (T): HA 4.179 4.179 4.445 -0.266 RESID 188 (T): CA 65.160 65.160 66.125 -0.965 RESID 188 (T): CB 69.167 69.167 68.799 0.368 RESID 188 (T): H 8.208 8.208 7.901 0.307 RESID 189 (V): N 122.231 122.231 123.152 -0.921 RESID 189 (V): HA 3.983 3.983 3.567 0.416 RESID 189 (V): CA 65.189 65.189 67.019 -1.831 RESID 189 (V): CB 31.981 31.981 31.343 0.638 RESID 189 (V): H 7.961 7.961 8.667 -0.706 RESID 190 (T): N 115.336 115.336 115.607 -0.271 RESID 190 (T): HA 4.206 4.206 4.027 0.179 RESID 190 (T): CA 64.314 64.314 66.934 -2.620 RESID 190 (T): CB 69.159 69.159 68.565 0.594 RESID 190 (T): H 8.064 8.064 8.157 -0.093 RESID 191 (T): N 114.576 114.576 114.645 -0.069 RESID 191 (T): HA 4.170 4.170 4.003 0.167 RESID 191 (T): CA 64.189 64.189 65.752 -1.563 RESID 191 (T): CB 69.009 69.009 68.202 0.807 RESID 191 (T): H 7.996 7.996 7.632 0.364 RESID 192 (T): N 116.916 116.916 119.556 -2.640 RESID 192 (T): HA 4.359 4.359 4.299 0.060 RESID 192 (T): CA 64.201 64.201 66.144 -1.943 RESID 192 (T): CB 69.159 69.159 68.676 0.483 RESID 192 (T): H 8.139 8.139 8.078 0.061 RESID 193 (T): N 115.788 115.788 117.465 -1.677 RESID 193 (T): HA 4.217 4.217 4.105 0.112 RESID 193 (T): CA 63.839 63.839 65.052 -1.213 RESID 193 (T): CB 69.002 69.002 68.787 0.215 RESID 193 (T): H 7.843 7.843 7.867 -0.024 RESID 194 (K): N 120.872 120.872 119.320 1.552 RESID 194 (K): HA 4.339 4.339 4.381 -0.042 RESID 194 (K): CA 56.454 56.454 55.063 1.391 RESID 194 (K): CB 32.636 32.636 32.337 0.299 RESID 194 (K): H 7.739 7.739 7.477 0.262 RESID 195 (G): N 108.815 108.815 108.136 0.679 RESID 195 (G): CA 45.511 45.511 45.633 -0.122 RESID 195 (G): H 8.041 8.041 7.741 0.300 RESID 196 (E): N 120.018 120.018 118.518 1.500 RESID 196 (E): HA 4.209 4.209 4.648 -0.439 RESID 196 (E): CA 55.742 55.742 54.509 1.233 RESID 196 (E): CB 30.673 30.673 33.649 -2.976 RESID 196 (E): H 7.605 7.605 8.216 -0.611 RESID 197 (N): N 119.624 119.624 115.612 4.012 RESID 197 (N): HA 4.621 4.621 4.659 -0.038 RESID 197 (N): CA 52.828 52.828 52.780 0.048 RESID 197 (N): CB 40.491 40.491 39.713 0.778 RESID 197 (N): H 8.389 8.389 8.225 0.164 RESID 198 (F): N 121.886 121.886 118.167 3.719 RESID 198 (F): HA 5.266 5.266 4.817 0.449 RESID 198 (F): CA 56.827 56.827 56.534 0.293 RESID 198 (F): CB 40.098 40.098 41.951 -1.853 RESID 198 (F): H 8.604 8.604 8.528 0.076 RESID 199 (T): N 116.137 116.137 114.755 1.382 RESID 199 (T): HA 4.604 4.604 4.584 0.020 RESID 199 (T): CA 60.455 60.455 60.841 -0.386 RESID 199 (T): CB 72.222 72.222 70.928 1.294 RESID 199 (T): H 9.532 9.532 9.035 0.497 RESID 200 (E): N 119.964 119.964 121.302 -1.338 RESID 200 (E): HA 4.051 4.051 4.035 0.016 RESID 200 (E): CA 59.877 59.877 60.791 -0.915 RESID 200 (E): CB 28.787 28.787 29.395 -0.608 RESID 200 (E): H 9.094 9.094 9.009 0.085 RESID 201 (T): N 116.175 116.175 115.671 0.504 RESID 201 (T): HA 3.777 3.777 4.084 -0.307 RESID 201 (T): CA 66.979 66.979 66.199 0.780 RESID 201 (T): CB 68.609 68.609 68.345 0.264 RESID 201 (T): H 7.908 7.908 8.001 -0.093 RESID 202 (D): N 119.979 119.979 123.384 -3.405 RESID 202 (D): HA 4.606 4.606 4.751 -0.145 RESID 202 (D): CA 58.057 58.057 58.029 0.028 RESID 202 (D): CB 41.747 41.747 40.892 0.855 RESID 202 (D): H 7.440 7.440 8.158 -0.718 RESID 203 (V): N 119.217 119.217 119.991 -0.774 RESID 203 (V): HA 3.235 3.235 3.552 -0.317 RESID 203 (V): CA 67.951 67.951 66.655 1.296 RESID 203 (V): CB 31.269 31.269 31.497 -0.228 RESID 203 (V): H 8.181 8.181 8.340 -0.159 RESID 204 (K): N 119.368 119.368 119.713 -0.345 RESID 204 (K): HA 4.053 4.053 4.073 -0.020 RESID 204 (K): CA 59.526 59.526 58.724 0.802 RESID 204 (K): CB 32.165 32.165 31.998 0.167 RESID 204 (K): H 7.766 7.766 7.724 0.042 RESID 205 (M): N 118.449 118.449 119.345 -0.896 RESID 205 (M): HA 4.212 4.212 4.282 -0.070 RESID 205 (M): CA 59.932 59.932 57.786 2.146 RESID 205 (M): CB 33.078 33.078 32.198 0.880 RESID 205 (M): H 8.208 8.208 8.443 -0.235 RESID 206 (M): N 118.457 118.457 116.026 2.431 RESID 206 (M): HA 3.628 3.628 3.918 -0.290 RESID 206 (M): CA 60.147 60.147 58.917 1.230 RESID 206 (M): CB 32.777 32.777 31.393 1.384 RESID 206 (M): H 8.731 8.731 8.065 0.666 RESID 207 (E): N 119.394 119.394 121.452 -2.058 RESID 207 (E): HA 3.672 3.672 3.915 -0.243 RESID 207 (E): CA 60.742 60.742 59.394 1.348 RESID 207 (E): CB 28.448 28.448 29.634 -1.186 RESID 207 (E): H 8.650 8.650 8.270 0.380 RESID 208 (R): N 117.131 117.131 119.289 -2.158 RESID 208 (R): HA 4.163 4.163 4.075 0.088 RESID 208 (R): CA 58.283 58.283 58.536 -0.253 RESID 208 (R): CB 30.101 30.101 30.006 0.095 RESID 208 (R): H 7.205 7.205 8.123 -0.918 RESID 209 (M): N 120.120 120.120 117.071 3.049 RESID 209 (M): HA 3.852 3.852 4.159 -0.307 RESID 209 (M): CA 59.571 59.571 59.217 0.354 RESID 209 (M): CB 32.042 32.042 32.386 -0.344 RESID 209 (M): H 8.377 8.377 7.855 0.522 RESID 210 (V): N 119.588 119.588 117.263 2.325 RESID 210 (V): HA 3.687 3.687 3.751 -0.064 RESID 210 (V): CA 66.016 66.016 65.663 0.353 RESID 210 (V): CB 31.497 31.497 30.505 0.992 RESID 210 (V): H 9.566 9.566 7.759 1.807 RESID 211 (E): N 121.174 121.174 121.155 0.019 RESID 211 (E): HA 3.566 3.566 3.966 -0.400 RESID 211 (E): CA 61.072 61.072 59.836 1.236 RESID 211 (E): CB 28.921 28.921 29.664 -0.743 RESID 211 (E): H 7.856 7.856 7.638 0.218 RESID 212 (Q): N 114.809 114.809 118.529 -3.720 RESID 212 (Q): HA 3.964 3.964 4.047 -0.083 RESID 212 (Q): CA 58.927 58.927 58.293 0.634 RESID 212 (Q): CB 27.583 27.583 28.416 -0.833 RESID 212 (Q): H 7.004 7.004 7.755 -0.751 RESID 213 (M): N 119.613 119.613 119.248 0.365 RESID 213 (M): HA 4.146 4.146 4.071 0.075 RESID 213 (M): CA 59.842 59.842 59.822 0.021 RESID 213 (M): CB 31.911 31.911 32.433 -0.522 RESID 213 (M): H 8.015 8.015 8.672 -0.657 RESID 214 (C): N 119.258 119.258 117.995 1.263 RESID 214 (C): HA 4.259 4.259 4.123 0.136 RESID 214 (C): CA 60.011 60.011 62.801 -2.790 RESID 214 (C): CB 42.063 42.063 26.040 16.023 RESID 214 (C): H 9.279 9.279 7.603 1.676 RESID 215 (I): N 123.891 123.891 120.576 3.315 RESID 215 (I): HA 3.546 3.546 3.792 -0.246 RESID 215 (I): CA 66.428 66.428 65.454 0.974 RESID 215 (I): CB 37.814 37.814 37.610 0.204 RESID 215 (I): H 8.195 8.195 7.860 0.335 RESID 216 (T): N 118.815 118.815 116.033 2.782 RESID 216 (T): HA 3.918 3.918 3.933 -0.015 RESID 216 (T): CA 67.400 67.400 66.627 0.773 RESID 216 (T): CB 69.608 69.608 68.110 1.498 RESID 216 (T): H 8.091 8.091 8.596 -0.505 RESID 217 (Q): N 122.330 122.330 121.090 1.240 RESID 217 (Q): HA 3.625 3.625 3.892 -0.267 RESID 217 (Q): CA 58.622 58.622 59.058 -0.436 RESID 217 (Q): CB 28.134 28.134 27.965 0.169 RESID 217 (Q): H 8.742 8.742 7.948 0.794 RESID 218 (Y): N 121.548 121.548 118.404 3.144 RESID 218 (Y): HA 4.532 4.532 4.250 0.282 RESID 218 (Y): CA 61.976 61.976 60.941 1.035 RESID 218 (Y): CB 37.912 37.912 37.908 0.003 RESID 218 (Y): H 8.565 8.565 7.525 1.040 RESID 219 (E): N 120.789 120.789 119.330 1.459 RESID 219 (E): HA 3.746 3.746 4.026 -0.280 RESID 219 (E): CA 59.356 59.356 59.693 -0.337 RESID 219 (E): CB 28.324 28.324 29.027 -0.703 RESID 219 (E): H 8.273 8.273 7.816 0.457 RESID 220 (R): N 119.196 119.196 118.286 0.910 RESID 220 (R): HA 3.960 3.960 4.092 -0.132 RESID 220 (R): CA 59.266 59.266 59.061 0.205 RESID 220 (R): CB 30.337 30.337 30.087 0.250 RESID 220 (R): H 7.953 7.953 8.031 -0.078 RESID 221 (E): N 118.869 118.869 120.330 -1.461 RESID 221 (E): HA 4.008 4.008 3.793 0.215 RESID 221 (E): CA 57.967 57.967 59.160 -1.193 RESID 221 (E): CB 29.708 29.708 29.029 0.679 RESID 221 (E): H 8.319 8.319 7.639 0.680 RESID 222 (S): N 115.760 115.760 115.680 0.080 RESID 222 (S): HA 3.902 3.902 4.205 -0.303 RESID 222 (S): CA 61.231 61.231 61.691 -0.460 RESID 222 (S): CB 62.761 62.761 63.092 -0.330 RESID 222 (S): H 8.364 8.364 8.180 0.184 RESID 223 (Q): N 120.369 120.369 118.551 1.818 RESID 223 (Q): HA 4.099 4.099 4.231 -0.133 RESID 223 (Q): CA 58.114 58.114 57.822 0.292 RESID 223 (Q): CB 28.370 28.370 28.602 -0.232 RESID 223 (Q): H 7.604 7.604 7.461 0.143 RESID 224 (A): N 120.824 120.824 121.818 -0.994 RESID 224 (A): HA 4.152 4.152 4.109 0.043 RESID 224 (A): CA 54.154 54.154 54.214 -0.060 RESID 224 (A): CB 18.645 18.645 18.545 0.100 RESID 224 (A): H 7.505 7.505 7.827 -0.322 RESID 225 (Y): N 119.164 119.164 115.226 3.938 RESID 225 (Y): HA 4.172 4.172 4.356 -0.184 RESID 225 (Y): CA 60.252 60.252 59.154 1.098 RESID 225 (Y): CB 38.994 38.994 38.664 0.330 RESID 225 (Y): H 7.990 7.990 7.599 0.391 RESID 226 (Y): N 118.218 118.218 118.482 -0.264 RESID 226 (Y): HA 4.355 4.355 4.167 0.188 RESID 226 (Y): CA 59.120 59.120 58.835 0.285 RESID 226 (Y): CB 38.207 38.207 36.261 1.946 RESID 226 (Y): H 7.897 7.897 7.653 0.244 RESID 227 (Q): N 119.608 119.608 121.703 -2.095 RESID 227 (Q): HA 4.213 4.213 4.508 -0.295 RESID 227 (Q): CA 56.350 56.350 54.543 1.807 RESID 227 (Q): CB 28.912 28.912 30.411 -1.499 RESID 227 (Q): H 7.847 7.847 8.337 -0.490 RESID 228 (R): N 120.799 120.799 120.276 0.523 RESID 228 (R): HA 4.244 4.244 4.145 0.099 RESID 228 (R): CA 56.793 56.793 56.608 0.184 RESID 228 (R): CB 30.731 30.731 29.337 1.394 RESID 228 (R): H 7.947 7.947 8.492 -0.545 RESID 229 (G): N 109.550 109.550 113.064 -3.514 RESID 229 (G): CA 45.296 45.296 45.183 0.113 RESID 229 (G): H 8.244 8.244 8.736 -0.492 RESID 230 (S): N 115.760 115.760 116.145 -0.385 RESID 230 (S): HA 4.471 4.471 4.568 -0.097 RESID 230 (S): CA 58.249 58.249 59.620 -1.371 RESID 230 (S): CB 64.256 64.256 63.177 1.079 RESID 230 (S): H 8.117 8.117 8.540 -0.423 N HA C CA CB H RESID 122 (V): -0.886 -0.276 ----- 0.076 -1.259 -0.007 RESID 123 (G): 2.001 ----- ----- 0.292 ----- -0.476 RESID 124 (G): 0.358 ----- ----- 0.878 ----- 0.406 RESID 125 (L): 1.642 0.285 ----- -0.485 1.336 -0.402 RESID 126 (G): 1.958 ----- ----- 0.274 ----- -0.095 RESID 127 (G): 0.846 ----- ----- 0.134 ----- 0.812 RESID 128 (Y): -3.099 -0.424 ----- 1.335 -1.118 0.058 RESID 129 (M): -2.031 -0.228 ----- -0.058 -0.166 -0.200 RESID 130 (L): -5.771 -0.407 ----- -0.585 -0.635 -0.581 RESID 131 (G): 1.244 ----- ----- -1.289 ----- 1.369 RESID 132 (S): -5.763 -0.053 ----- -0.408 0.744 -0.062 RESID 133 (A): -1.843 -0.381 ----- 2.329 -3.210 0.549 RESID 134 (M): 1.570 -0.020 ----- -0.945 1.990 0.300 RESID 135 (S): -3.031 -0.004 ----- -1.087 -0.141 -0.166 RESID 136 (R): 7.700 ----- ----- 1.266 ----- 0.737 RESID 137 (P): ----- -0.074 ----- -0.548 0.152 ----- RESID 138 (I): -2.582 -0.548 ----- 1.902 -4.604 0.393 RESID 139 (I): 1.029 -0.273 ----- -1.154 -0.583 -2.114 RESID 140 (H): -4.992 0.152 ----- -1.746 -2.214 -0.172 RESID 141 (F): -0.073 -0.046 ----- 0.413 1.765 1.854 RESID 142 (G): 5.634 ----- ----- 0.723 ----- 1.115 RESID 143 (S): -4.566 -0.040 ----- -0.323 1.155 -1.317 RESID 144 (D): 2.368 -0.070 ----- 0.583 -0.592 0.040 RESID 145 (Y): -2.627 -0.059 ----- -0.562 -0.278 0.286 RESID 146 (E): 1.513 -0.467 ----- -0.332 1.139 -1.139 RESID 147 (D): -1.470 -0.054 ----- 1.042 -1.208 0.542 RESID 148 (R): 0.550 -0.062 ----- 0.152 -0.403 -0.032 RESID 149 (Y): 1.678 -0.217 ----- 0.233 -0.193 -0.176 RESID 150 (Y): 1.192 -0.125 ----- 0.963 -0.337 0.608 RESID 151 (R): 1.784 0.081 ----- 1.027 -0.261 0.159 RESID 152 (E): -0.376 -0.151 ----- -0.214 -0.443 0.578 RESID 153 (N): -3.074 -0.043 ----- -0.222 2.763 -0.338 RESID 154 (M): 2.780 -0.582 ----- 1.200 -0.675 0.041 RESID 155 (H): -1.277 -0.227 ----- 0.090 -2.466 0.854 RESID 156 (R): 1.336 -0.407 ----- 0.697 -0.643 -0.231 RESID 157 (Y): 1.261 0.598 ----- -3.336 -1.553 0.498 RESID 158 (P): ----- -0.204 ----- 1.002 -0.031 ----- RESID 159 (N): -1.588 -0.101 ----- -1.330 -2.013 -0.482 RESID 160 (Q): -0.375 -0.136 ----- 0.089 1.905 -0.264 RESID 161 (V): 1.725 0.480 ----- -0.036 -1.268 0.667 RESID 162 (Y): 4.116 0.061 ----- 1.132 2.019 0.533 RESID 163 (Y): -6.014 ----- ----- 1.245 -0.535 -0.531 RESID 164 (R): 1.836 -0.313 ----- -0.257 -1.212 -1.042 RESID 165 (P): ----- -0.032 ----- 0.228 0.308 ----- RESID 166 (M): -2.440 ----- ----- ----- ----- 0.486 RESID 170 (S): ----- -0.132 ----- 1.892 -0.882 ----- RESID 171 (N): ----- 0.359 ----- -2.225 2.041 ----- RESID 172 (Q): 0.655 ----- ----- 0.924 -0.190 -0.039 RESID 173 (N): -1.119 -0.295 ----- 0.916 0.222 -0.320 RESID 174 (N): 0.380 ----- ----- -0.394 ----- -0.031 RESID 175 (F): ----- ----- ----- -0.698 0.367 ----- RESID 176 (V): 0.833 0.071 ----- 0.739 0.723 1.264 RESID 177 (H): -0.961 0.058 ----- 0.670 -1.711 0.010 RESID 178 (D): -2.304 0.042 ----- -0.141 0.376 -0.716 RESID 179 (C): 0.515 0.169 ----- -3.989 15.005 -0.029 RESID 180 (V): 4.075 0.050 ----- -1.562 0.353 1.356 RESID 181 (N): -2.228 -0.126 ----- 0.249 0.592 -0.469 RESID 182 (I): 0.163 0.090 ----- -1.738 0.736 -0.039 RESID 183 (T): 0.566 -0.308 ----- 1.764 -0.161 0.340 RESID 184 (I): -1.367 -0.128 ----- 1.232 0.013 -0.291 RESID 185 (K): 2.128 ----- ----- 1.275 0.726 -0.537 RESID 186 (Q): -2.902 0.139 ----- -1.242 -0.174 -0.023 RESID 187 (H): 1.411 0.099 ----- -0.684 0.480 -0.072 RESID 188 (T): -2.200 -0.266 ----- -0.965 0.368 0.307 RESID 189 (V): -0.921 0.416 ----- -1.831 0.638 -0.706 RESID 190 (T): -0.271 0.179 ----- -2.620 0.594 -0.093 RESID 191 (T): -0.069 0.167 ----- -1.563 0.807 0.364 RESID 192 (T): -2.640 0.060 ----- -1.943 0.483 0.061 RESID 193 (T): -1.677 0.112 ----- -1.213 0.215 -0.024 RESID 194 (K): 1.552 -0.042 ----- 1.391 0.299 0.262 RESID 195 (G): 0.679 ----- ----- -0.122 ----- 0.300 RESID 196 (E): 1.500 -0.439 ----- 1.233 -2.976 -0.611 RESID 197 (N): 4.012 -0.038 ----- 0.048 0.778 0.164 RESID 198 (F): 3.719 0.449 ----- 0.293 -1.853 0.076 RESID 199 (T): 1.382 0.020 ----- -0.386 1.294 0.497 RESID 200 (E): -1.338 0.016 ----- -0.915 -0.608 0.085 RESID 201 (T): 0.504 -0.307 ----- 0.780 0.264 -0.093 RESID 202 (D): -3.405 -0.145 ----- 0.028 0.855 -0.718 RESID 203 (V): -0.774 -0.317 ----- 1.296 -0.228 -0.159 RESID 204 (K): -0.345 -0.020 ----- 0.802 0.167 0.042 RESID 205 (M): -0.896 -0.070 ----- 2.146 0.880 -0.235 RESID 206 (M): 2.431 -0.290 ----- 1.230 1.384 0.666 RESID 207 (E): -2.058 -0.243 ----- 1.348 -1.186 0.380 RESID 208 (R): -2.158 0.088 ----- -0.253 0.095 -0.918 RESID 209 (M): 3.049 -0.307 ----- 0.354 -0.344 0.522 RESID 210 (V): 2.325 -0.064 ----- 0.353 0.992 1.807 RESID 211 (E): 0.019 -0.400 ----- 1.236 -0.743 0.218 RESID 212 (Q): -3.720 -0.083 ----- 0.634 -0.833 -0.751 RESID 213 (M): 0.365 0.075 ----- 0.021 -0.522 -0.657 RESID 214 (C): 1.263 0.136 ----- -2.790 16.023 1.676 RESID 215 (I): 3.315 -0.246 ----- 0.974 0.204 0.335 RESID 216 (T): 2.782 -0.015 ----- 0.773 1.498 -0.505 RESID 217 (Q): 1.240 -0.267 ----- -0.436 0.169 0.794 RESID 218 (Y): 3.144 0.282 ----- 1.035 0.003 1.040 RESID 219 (E): 1.459 -0.280 ----- -0.337 -0.703 0.457 RESID 220 (R): 0.910 -0.132 ----- 0.205 0.250 -0.078 RESID 221 (E): -1.461 0.215 ----- -1.193 0.679 0.680 RESID 222 (S): 0.080 -0.303 ----- -0.460 -0.330 0.184 RESID 223 (Q): 1.818 -0.133 ----- 0.292 -0.232 0.143 RESID 224 (A): -0.994 0.043 ----- -0.060 0.100 -0.322 RESID 225 (Y): 3.938 -0.184 ----- 1.098 0.330 0.391 RESID 226 (Y): -0.264 0.188 ----- 0.285 1.946 0.244 RESID 227 (Q): -2.095 -0.295 ----- 1.807 -1.499 -0.490 RESID 228 (R): 0.523 0.099 ----- 0.184 1.394 -0.545 RESID 229 (G): -3.514 ----- ----- 0.113 ----- -0.492 RESID 230 (S): -0.385 -0.097 ----- -1.371 1.079 -0.423 DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 101 Average Difference: 0.004 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 108 Average Difference: 0.062 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 106 Average Difference: -0.019 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 2.537 ppm Count: 96 Average Difference: -0.298 +/- 2.532 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 101 Average Difference: -0.070 +/- 0.642 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 124.568 -4.944 RESID 121 (V): HA 4.111 4.111 4.159 -0.048 RESID 121 (V): CA 62.163 62.163 62.267 -0.104 RESID 121 (V): CB 32.473 32.473 31.890 0.584 RESID 121 (V): H 8.091 8.091 8.312 -0.221 RESID 122 (V): N 124.582 124.582 128.671 -4.089 RESID 122 (V): HA 4.070 4.070 4.185 -0.115 RESID 122 (V): CA 62.427 62.427 62.610 -0.183 RESID 122 (V): CB 32.655 32.655 32.248 0.407 RESID 122 (V): H 8.224 8.224 8.480 -0.256 RESID 123 (G): N 113.420 113.420 112.629 0.791 RESID 123 (G): CA 45.376 45.376 44.896 0.480 RESID 123 (G): H 8.528 8.528 8.651 -0.123 RESID 124 (G): N 108.438 108.438 109.185 -0.747 RESID 124 (G): CA 45.342 45.342 44.830 0.512 RESID 124 (G): H 8.228 8.228 8.257 -0.029 RESID 125 (L): N 121.917 121.917 119.200 2.717 RESID 125 (L): HA 4.344 4.344 4.126 0.218 RESID 125 (L): CA 54.900 54.900 55.541 -0.641 RESID 125 (L): CB 42.609 42.609 41.762 0.847 RESID 125 (L): H 8.171 8.171 8.356 -0.185 RESID 126 (G): N 109.965 109.965 107.364 2.601 RESID 126 (G): CA 46.197 46.197 45.730 0.467 RESID 126 (G): H 8.468 8.468 8.532 -0.064 RESID 127 (G): N 108.830 108.830 112.121 -3.291 RESID 127 (G): CA 45.163 45.163 44.716 0.447 RESID 127 (G): H 8.282 8.282 8.627 -0.345 RESID 128 (Y): N 117.667 117.667 118.259 -0.592 RESID 128 (Y): HA 4.468 4.468 5.343 -0.875 RESID 128 (Y): CA 58.046 58.046 56.548 1.498 RESID 128 (Y): CB 40.257 40.257 41.467 -1.210 RESID 128 (Y): H 7.700 7.700 7.608 0.092 RESID 129 (M): N 120.799 120.799 119.751 1.048 RESID 129 (M): HA 4.501 4.501 4.726 -0.225 RESID 129 (M): CA 53.699 53.699 53.168 0.531 RESID 129 (M): CB 34.459 34.459 36.938 -2.479 RESID 129 (M): H 8.984 8.984 8.990 -0.006 RESID 130 (L): N 121.559 121.559 125.720 -4.161 RESID 130 (L): HA 4.460 4.460 4.857 -0.397 RESID 130 (L): CA 53.104 53.104 54.170 -1.066 RESID 130 (L): CB 43.706 43.706 42.201 1.505 RESID 130 (L): H 8.037 8.037 8.590 -0.553 RESID 131 (G): N 114.981 114.981 114.092 0.889 RESID 131 (G): CA 44.810 44.810 45.650 -0.840 RESID 131 (G): H 9.293 9.293 8.242 1.051 RESID 132 (S): N 113.682 113.682 120.082 -6.400 RESID 132 (S): HA 4.391 4.391 4.325 0.066 RESID 132 (S): CA 58.520 58.520 59.602 -1.082 RESID 132 (S): CB 64.166 64.166 63.504 0.662 RESID 132 (S): H 8.348 8.348 8.583 -0.235 RESID 133 (A): N 125.770 125.770 127.485 -1.715 RESID 133 (A): HA 4.384 4.384 5.180 -0.796 RESID 133 (A): CA 52.931 52.931 50.498 2.433 RESID 133 (A): CB 18.465 18.465 22.563 -4.098 RESID 133 (A): H 8.755 8.755 8.167 0.588 RESID 134 (M): N 120.750 120.750 118.846 1.904 RESID 134 (M): HA 4.734 4.734 4.711 0.023 RESID 134 (M): CA 53.845 53.845 54.825 -0.980 RESID 134 (M): CB 37.222 37.222 35.442 1.780 RESID 134 (M): H 8.676 8.676 8.197 0.479 RESID 135 (S): N 116.137 116.137 119.275 -3.138 RESID 135 (S): HA 4.309 4.309 4.346 -0.037 RESID 135 (S): CA 59.074 59.074 60.422 -1.348 RESID 135 (S): CB 63.575 63.575 63.516 0.060 RESID 135 (S): H 8.416 8.416 8.637 -0.221 RESID 136 (R): N 126.711 126.711 120.677 6.034 RESID 136 (R): CA 54.895 54.895 54.001 0.894 RESID 136 (R): H 8.580 8.580 7.785 0.795 RESID 137 (P): HA 4.413 4.413 4.547 -0.134 RESID 137 (P): CA 62.145 62.145 62.640 -0.495 RESID 137 (P): CB 32.271 32.271 32.220 0.051 RESID 138 (I): N 122.330 122.330 123.746 -1.416 RESID 138 (I): HA 4.139 4.139 4.573 -0.434 RESID 138 (I): CA 60.892 60.892 59.118 1.774 RESID 138 (I): CB 36.300 36.300 40.368 -4.069 RESID 138 (I): H 8.670 8.670 8.385 0.285 RESID 139 (I): N 126.938 126.938 126.783 0.155 RESID 139 (I): HA 3.890 3.890 4.208 -0.318 RESID 139 (I): CA 58.520 58.520 59.824 -1.304 RESID 139 (I): CB 38.829 38.829 39.520 -0.691 RESID 139 (I): H 6.219 6.219 8.531 -2.312 RESID 140 (H): N 121.930 121.930 126.559 -4.629 RESID 140 (H): HA 4.935 4.935 4.769 0.166 RESID 140 (H): CA 54.082 54.082 55.852 -1.770 RESID 140 (H): CB 29.585 29.585 31.770 -2.185 RESID 140 (H): H 8.180 8.180 8.402 -0.222 RESID 141 (F): N 124.229 124.229 125.046 -0.817 RESID 141 (F): HA 4.302 4.302 4.705 -0.403 RESID 141 (F): CA 59.367 59.367 58.682 0.685 RESID 141 (F): CB 41.594 41.594 40.322 1.272 RESID 141 (F): H 10.365 10.365 8.054 2.311 RESID 142 (G): N 108.824 108.824 102.823 6.001 RESID 142 (G): CA 45.714 45.714 45.642 0.071 RESID 142 (G): H 8.965 8.965 8.699 0.266 RESID 143 (S): N 111.850 111.850 115.270 -3.420 RESID 143 (S): HA 4.770 4.770 4.848 -0.078 RESID 143 (S): CA 56.657 56.657 56.647 0.010 RESID 143 (S): CB 66.165 66.165 65.958 0.207 RESID 143 (S): H 7.257 7.257 8.597 -1.340 RESID 144 (D): N 124.733 124.733 123.306 1.427 RESID 144 (D): HA 4.470 4.470 4.464 0.006 RESID 144 (D): CA 57.549 57.549 56.794 0.755 RESID 144 (D): CB 40.505 40.505 41.091 -0.586 RESID 144 (D): H 9.003 9.003 8.883 0.120 RESID 145 (Y): N 118.819 118.819 120.389 -1.570 RESID 145 (Y): HA 4.168 4.168 4.125 0.043 RESID 145 (Y): CA 61.468 61.468 62.097 -0.629 RESID 145 (Y): CB 37.912 37.912 38.441 -0.529 RESID 145 (Y): H 8.534 8.534 8.263 0.271 RESID 146 (E): N 119.247 119.247 117.793 1.454 RESID 146 (E): HA 3.565 3.565 4.088 -0.523 RESID 146 (E): CA 59.808 59.808 59.710 0.098 RESID 146 (E): CB 30.059 30.059 29.115 0.944 RESID 146 (E): H 7.675 7.675 8.453 -0.778 RESID 147 (D): N 119.643 119.643 120.974 -1.331 RESID 147 (D): HA 4.646 4.646 4.515 0.131 RESID 147 (D): CA 58.503 58.503 57.480 1.023 RESID 147 (D): CB 40.171 40.171 40.887 -0.716 RESID 147 (D): H 8.200 8.200 7.602 0.598 RESID 148 (R): N 120.244 120.244 120.327 -0.083 RESID 148 (R): HA 4.000 4.000 4.101 -0.101 RESID 148 (R): CA 59.636 59.636 59.516 0.121 RESID 148 (R): CB 30.059 30.059 30.510 -0.451 RESID 148 (R): H 8.178 8.178 8.417 -0.239 RESID 149 (Y): N 121.408 121.408 119.721 1.687 RESID 149 (Y): HA 3.803 3.803 4.030 -0.227 RESID 149 (Y): CA 62.247 62.247 62.014 0.233 RESID 149 (Y): CB 38.118 38.118 38.482 -0.364 RESID 149 (Y): H 8.283 8.283 8.239 0.044 RESID 150 (Y): N 120.797 120.797 119.639 1.158 RESID 150 (Y): HA 4.068 4.068 4.351 -0.283 RESID 150 (Y): CA 63.117 63.117 61.944 1.173 RESID 150 (Y): CB 38.257 38.257 38.723 -0.466 RESID 150 (Y): H 8.948 8.948 8.226 0.723 RESID 151 (R): N 118.057 118.057 116.594 1.463 RESID 151 (R): HA 3.909 3.909 3.847 0.062 RESID 151 (R): CA 60.050 60.050 59.150 0.900 RESID 151 (R): CB 29.901 29.901 29.994 -0.093 RESID 151 (R): H 7.976 7.976 8.080 -0.104 RESID 152 (E): N 116.916 116.916 117.605 -0.689 RESID 152 (E): HA 4.049 4.049 4.205 -0.156 RESID 152 (E): CA 58.125 58.125 58.690 -0.565 RESID 152 (E): CB 29.743 29.743 29.789 -0.046 RESID 152 (E): H 8.162 8.162 7.581 0.581 RESID 153 (N): N 114.867 114.867 117.453 -2.586 RESID 153 (N): HA 4.231 4.231 4.368 -0.137 RESID 153 (N): CA 54.800 54.800 54.659 0.141 RESID 153 (N): CB 41.041 41.041 38.373 2.668 RESID 153 (N): H 7.602 7.602 7.414 0.188 RESID 154 (M): N 119.633 119.633 117.329 2.304 RESID 154 (M): HA 3.339 3.339 3.931 -0.592 RESID 154 (M): CA 59.333 59.333 58.373 0.960 RESID 154 (M): CB 30.533 30.533 31.427 -0.894 RESID 154 (M): H 8.105 8.105 7.890 0.215 RESID 155 (H): N 115.385 115.385 114.834 0.551 RESID 155 (H): HA 4.088 4.088 4.346 -0.258 RESID 155 (H): CA 57.809 57.809 57.777 0.032 RESID 155 (H): CB 27.373 27.373 29.532 -2.159 RESID 155 (H): H 8.026 8.026 7.175 0.851 RESID 156 (R): N 118.115 118.115 116.955 1.160 RESID 156 (R): HA 4.094 4.094 4.319 -0.225 RESID 156 (R): CA 56.183 56.183 56.362 -0.179 RESID 156 (R): CB 30.770 30.770 31.561 -0.791 RESID 156 (R): H 7.540 7.540 7.683 -0.143 RESID 157 (Y): N 121.930 121.930 121.071 0.859 RESID 157 (Y): HA 4.922 4.922 4.367 0.555 RESID 157 (Y): CA 52.388 52.388 55.642 -3.254 RESID 157 (Y): CB 35.150 35.150 37.019 -1.869 RESID 157 (Y): H 7.513 7.513 7.224 0.289 RESID 158 (P): HA 4.315 4.315 4.345 -0.030 RESID 158 (P): CA 63.737 63.737 63.576 0.161 RESID 158 (P): CB 32.388 32.388 31.545 0.843 RESID 159 (N): N 114.595 114.595 120.473 -5.878 RESID 159 (N): HA 4.655 4.655 4.438 0.217 RESID 159 (N): CA 51.711 51.711 54.811 -3.100 RESID 159 (N): CB 38.355 38.355 38.999 -0.644 RESID 159 (N): H 8.330 8.330 8.574 -0.244 RESID 160 (Q): N 113.853 113.853 113.434 0.419 RESID 160 (Q): HA 4.479 4.479 4.997 -0.518 RESID 160 (Q): CA 54.184 54.184 54.261 -0.077 RESID 160 (Q): CB 34.167 34.167 32.754 1.413 RESID 160 (Q): H 7.193 7.193 7.421 -0.228 RESID 161 (V): N 113.073 113.073 114.032 -0.959 RESID 161 (V): HA 4.872 4.872 4.537 0.335 RESID 161 (V): CA 58.974 58.974 59.156 -0.182 RESID 161 (V): CB 33.405 33.405 34.413 -1.008 RESID 161 (V): H 8.483 8.483 8.220 0.263 RESID 162 (Y): N 121.506 121.506 118.700 2.806 RESID 162 (Y): HA 5.497 5.497 5.293 0.204 RESID 162 (Y): CA 57.041 57.041 56.352 0.688 RESID 162 (Y): CB 42.147 42.147 39.124 3.023 RESID 162 (Y): H 8.442 8.442 7.975 0.467 RESID 163 (Y): N 111.147 111.147 117.571 -6.424 RESID 163 (Y): CA 56.213 56.213 54.912 1.301 RESID 163 (Y): CB 40.270 40.270 41.306 -1.036 RESID 163 (Y): H 8.533 8.533 8.794 -0.261 RESID 164 (R): N 121.055 121.055 121.569 -0.514 RESID 164 (R): HA 4.592 4.592 4.887 -0.295 RESID 164 (R): CA 53.140 53.140 53.679 -0.539 RESID 164 (R): CB 29.971 29.971 30.572 -0.601 RESID 164 (R): H 7.999 7.999 9.015 -1.016 RESID 165 (P): HA 4.490 4.490 4.668 -0.178 RESID 165 (P): CA 63.264 63.264 63.326 -0.062 RESID 165 (P): CB 32.587 32.587 31.817 0.771 RESID 166 (M): N 120.703 120.703 119.255 1.448 RESID 166 (M): H 8.846 8.846 7.336 1.510 RESID 170 (S): HA 4.557 4.557 4.506 0.051 RESID 170 (S): CA 59.140 59.140 58.718 0.422 RESID 170 (S): CB 64.140 64.140 64.947 -0.807 RESID 171 (N): HA 4.751 4.751 4.813 -0.062 RESID 171 (N): CA 52.388 52.388 54.224 -1.836 RESID 171 (N): CB 39.935 39.935 39.547 0.388 RESID 172 (Q): N 120.384 120.384 119.286 1.098 RESID 172 (Q): CA 59.367 59.367 56.518 2.849 RESID 172 (Q): CB 29.065 29.065 29.169 -0.104 RESID 172 (Q): H 8.644 8.644 8.621 0.023 RESID 173 (N): N 116.790 116.790 120.291 -3.501 RESID 173 (N): HA 4.222 4.222 4.460 -0.238 RESID 173 (N): CA 56.650 56.650 55.142 1.508 RESID 173 (N): CB 37.912 37.912 38.051 -0.139 RESID 173 (N): H 8.343 8.343 8.508 -0.165 RESID 174 (N): N 118.443 118.443 119.041 -0.598 RESID 174 (N): CA 56.013 56.013 56.578 -0.565 RESID 174 (N): H 8.573 8.573 8.709 -0.136 RESID 175 (F): CA 60.988 60.988 61.333 -0.345 RESID 175 (F): CB 39.335 39.335 38.955 0.380 RESID 176 (V): N 120.397 120.397 118.863 1.534 RESID 176 (V): HA 3.482 3.482 3.647 -0.165 RESID 176 (V): CA 67.760 67.760 65.926 1.834 RESID 176 (V): CB 32.042 32.042 30.935 1.107 RESID 176 (V): H 8.872 8.872 7.586 1.286 RESID 177 (H): N 116.896 116.896 117.138 -0.242 RESID 177 (H): HA 4.267 4.267 4.538 -0.271 RESID 177 (H): CA 59.401 59.401 58.317 1.084 RESID 177 (H): CB 28.400 28.400 29.264 -0.864 RESID 177 (H): H 8.325 8.325 7.271 1.054 RESID 178 (D): N 118.617 118.617 120.814 -2.197 RESID 178 (D): HA 4.507 4.507 4.536 -0.029 RESID 178 (D): CA 57.373 57.373 57.446 -0.073 RESID 178 (D): CB 41.219 41.219 40.932 0.287 RESID 178 (D): H 7.690 7.690 8.190 -0.500 RESID 179 (C): N 119.193 119.193 118.729 0.464 RESID 179 (C): HA 4.714 4.714 4.447 0.267 RESID 179 (C): CA 58.690 58.690 62.599 -3.909 RESID 179 (C): CB 40.804 40.804 25.891 14.913 RESID 179 (C): H 8.014 8.014 7.857 0.157 RESID 180 (V): N 124.999 124.999 120.578 4.421 RESID 180 (V): HA 3.616 3.616 3.583 0.033 RESID 180 (V): CA 66.078 66.078 66.662 -0.584 RESID 180 (V): CB 31.912 31.912 30.856 1.056 RESID 180 (V): H 9.061 9.061 7.490 1.571 RESID 181 (N): N 116.182 116.182 118.571 -2.389 RESID 181 (N): HA 4.280 4.280 4.344 -0.064 RESID 181 (N): CA 56.556 56.556 56.810 -0.254 RESID 181 (N): CB 38.908 38.908 38.468 0.440 RESID 181 (N): H 7.596 7.596 7.863 -0.267 RESID 182 (I): N 118.815 118.815 119.723 -0.908 RESID 182 (I): HA 3.714 3.714 3.875 -0.161 RESID 182 (I): CA 62.304 62.304 64.238 -1.934 RESID 182 (I): CB 36.703 36.703 36.620 0.083 RESID 182 (I): H 8.678 8.678 8.306 0.372 RESID 183 (T): N 118.111 118.111 116.779 1.332 RESID 183 (T): HA 4.023 4.023 4.034 -0.011 RESID 183 (T): CA 68.647 68.647 66.748 1.900 RESID 183 (T): CB 68.680 68.680 68.727 -0.047 RESID 183 (T): H 8.106 8.106 7.793 0.313 RESID 184 (I): N 120.492 120.492 122.070 -1.578 RESID 184 (I): HA 3.664 3.664 3.877 -0.213 RESID 184 (I): CA 65.418 65.418 63.733 1.685 RESID 184 (I): CB 36.531 36.531 36.723 -0.192 RESID 184 (I): H 8.430 8.430 8.623 -0.193 RESID 185 (K): N 123.000 123.000 121.200 1.800 RESID 185 (K): CA 60.147 60.147 59.696 0.452 RESID 185 (K): CB 32.429 32.429 32.313 0.116 RESID 185 (K): H 8.008 8.008 8.168 -0.160 RESID 186 (Q): N 116.514 116.514 117.376 -0.862 RESID 186 (Q): HA 3.995 3.995 3.884 0.111 RESID 186 (Q): CA 57.741 57.741 58.417 -0.676 RESID 186 (Q): CB 28.187 28.187 27.832 0.355 RESID 186 (Q): H 8.353 8.353 7.974 0.379 RESID 187 (H): N 117.714 117.714 118.045 -0.331 RESID 187 (H): HA 4.593 4.593 4.227 0.366 RESID 187 (H): CA 58.904 58.904 60.213 -1.309 RESID 187 (H): CB 31.026 31.026 30.057 0.969 RESID 187 (H): H 8.131 8.131 7.641 0.490 RESID 188 (T): N 112.803 112.803 114.652 -1.849 RESID 188 (T): HA 4.179 4.179 3.445 0.734 RESID 188 (T): CA 65.160 65.160 66.095 -0.935 RESID 188 (T): CB 69.167 69.167 68.149 1.018 RESID 188 (T): H 8.208 8.208 7.707 0.501 RESID 189 (V): N 122.231 122.231 122.071 0.160 RESID 189 (V): HA 3.983 3.983 3.764 0.219 RESID 189 (V): CA 65.189 65.189 66.885 -1.696 RESID 189 (V): CB 31.981 31.981 31.220 0.761 RESID 189 (V): H 7.961 7.961 7.695 0.266 RESID 190 (T): N 115.336 115.336 115.492 -0.156 RESID 190 (T): HA 4.206 4.206 4.053 0.153 RESID 190 (T): CA 64.314 64.314 66.397 -2.083 RESID 190 (T): CB 69.159 69.159 68.404 0.755 RESID 190 (T): H 8.064 8.064 7.513 0.551 RESID 191 (T): N 114.576 114.576 115.721 -1.145 RESID 191 (T): HA 4.170 4.170 4.236 -0.066 RESID 191 (T): CA 64.189 64.189 65.628 -1.439 RESID 191 (T): CB 69.009 69.009 68.817 0.192 RESID 191 (T): H 7.996 7.996 8.100 -0.104 RESID 192 (T): N 116.916 116.916 116.476 0.440 RESID 192 (T): HA 4.359 4.359 4.625 -0.266 RESID 192 (T): CA 64.201 64.201 65.290 -1.089 RESID 192 (T): CB 69.159 69.159 68.867 0.292 RESID 192 (T): H 8.139 8.139 7.342 0.797 RESID 193 (T): N 115.788 115.788 118.554 -2.766 RESID 193 (T): HA 4.217 4.217 4.162 0.055 RESID 193 (T): CA 63.839 63.839 65.126 -1.287 RESID 193 (T): CB 69.002 69.002 68.840 0.162 RESID 193 (T): H 7.843 7.843 7.437 0.406 RESID 194 (K): N 120.872 120.872 119.489 1.383 RESID 194 (K): HA 4.339 4.339 4.364 -0.025 RESID 194 (K): CA 56.454 56.454 55.924 0.530 RESID 194 (K): CB 32.636 32.636 32.208 0.428 RESID 194 (K): H 7.739 7.739 7.648 0.091 RESID 195 (G): N 108.815 108.815 107.888 0.927 RESID 195 (G): CA 45.511 45.511 45.565 -0.054 RESID 195 (G): H 8.041 8.041 7.781 0.260 RESID 196 (E): N 120.018 120.018 120.320 -0.302 RESID 196 (E): HA 4.209 4.209 4.486 -0.277 RESID 196 (E): CA 55.742 55.742 55.708 0.035 RESID 196 (E): CB 30.673 30.673 31.326 -0.653 RESID 196 (E): H 7.605 7.605 7.888 -0.283 RESID 197 (N): N 119.624 119.624 119.278 0.346 RESID 197 (N): HA 4.621 4.621 4.862 -0.241 RESID 197 (N): CA 52.828 52.828 52.542 0.286 RESID 197 (N): CB 40.491 40.491 40.106 0.385 RESID 197 (N): H 8.389 8.389 8.501 -0.112 RESID 198 (F): N 121.886 121.886 120.399 1.487 RESID 198 (F): HA 5.266 5.266 5.018 0.248 RESID 198 (F): CA 56.827 56.827 55.884 0.943 RESID 198 (F): CB 40.098 40.098 39.763 0.335 RESID 198 (F): H 8.604 8.604 8.127 0.477 RESID 199 (T): N 116.137 116.137 113.105 3.032 RESID 199 (T): HA 4.604 4.604 4.587 0.017 RESID 199 (T): CA 60.455 60.455 60.135 0.320 RESID 199 (T): CB 72.222 72.222 71.446 0.776 RESID 199 (T): H 9.532 9.532 8.092 1.440 RESID 200 (E): N 119.964 119.964 120.858 -0.894 RESID 200 (E): HA 4.051 4.051 4.136 -0.085 RESID 200 (E): CA 59.877 59.877 59.777 0.100 RESID 200 (E): CB 28.787 28.787 29.539 -0.752 RESID 200 (E): H 9.094 9.094 9.048 0.046 RESID 201 (T): N 116.175 116.175 115.500 0.675 RESID 201 (T): HA 3.777 3.777 4.139 -0.362 RESID 201 (T): CA 66.979 66.979 66.278 0.701 RESID 201 (T): CB 68.609 68.609 68.059 0.550 RESID 201 (T): H 7.908 7.908 8.042 -0.134 RESID 202 (D): N 119.979 119.979 123.506 -3.527 RESID 202 (D): HA 4.606 4.606 4.863 -0.257 RESID 202 (D): CA 58.057 58.057 58.445 -0.388 RESID 202 (D): CB 41.747 41.747 41.077 0.670 RESID 202 (D): H 7.440 7.440 8.618 -1.178 RESID 203 (V): N 119.217 119.217 119.352 -0.135 RESID 203 (V): HA 3.235 3.235 3.776 -0.541 RESID 203 (V): CA 67.951 67.951 66.509 1.442 RESID 203 (V): CB 31.269 31.269 31.191 0.078 RESID 203 (V): H 8.181 8.181 7.978 0.203 RESID 204 (K): N 119.368 119.368 120.595 -1.227 RESID 204 (K): HA 4.053 4.053 4.153 -0.100 RESID 204 (K): CA 59.526 59.526 58.727 0.799 RESID 204 (K): CB 32.165 32.165 32.068 0.097 RESID 204 (K): H 7.766 7.766 7.690 0.076 RESID 205 (M): N 118.449 118.449 119.086 -0.637 RESID 205 (M): HA 4.212 4.212 4.187 0.025 RESID 205 (M): CA 59.932 59.932 57.873 2.059 RESID 205 (M): CB 33.078 33.078 32.071 1.007 RESID 205 (M): H 8.208 8.208 8.685 -0.477 RESID 206 (M): N 118.457 118.457 119.989 -1.532 RESID 206 (M): HA 3.628 3.628 3.745 -0.117 RESID 206 (M): CA 60.147 60.147 59.461 0.686 RESID 206 (M): CB 32.777 32.777 32.106 0.671 RESID 206 (M): H 8.731 8.731 7.817 0.914 RESID 207 (E): N 119.394 119.394 120.562 -1.168 RESID 207 (E): HA 3.672 3.672 3.871 -0.199 RESID 207 (E): CA 60.742 60.742 59.726 1.016 RESID 207 (E): CB 28.448 28.448 29.610 -1.162 RESID 207 (E): H 8.650 8.650 8.680 -0.030 RESID 208 (R): N 117.131 117.131 119.105 -1.974 RESID 208 (R): HA 4.163 4.163 4.125 0.038 RESID 208 (R): CA 58.283 58.283 58.798 -0.515 RESID 208 (R): CB 30.101 30.101 30.112 -0.011 RESID 208 (R): H 7.205 7.205 8.288 -1.083 RESID 209 (M): N 120.120 120.120 116.558 3.562 RESID 209 (M): HA 3.852 3.852 4.231 -0.379 RESID 209 (M): CA 59.571 59.571 59.047 0.524 RESID 209 (M): CB 32.042 32.042 32.343 -0.301 RESID 209 (M): H 8.377 8.377 7.938 0.439 RESID 210 (V): N 119.588 119.588 121.711 -2.123 RESID 210 (V): HA 3.687 3.687 3.552 0.135 RESID 210 (V): CA 66.016 66.016 66.948 -0.932 RESID 210 (V): CB 31.497 31.497 31.596 -0.099 RESID 210 (V): H 9.566 9.566 8.427 1.139 RESID 211 (E): N 121.174 121.174 119.988 1.186 RESID 211 (E): HA 3.566 3.566 4.008 -0.442 RESID 211 (E): CA 61.072 61.072 59.316 1.756 RESID 211 (E): CB 28.921 28.921 29.777 -0.856 RESID 211 (E): H 7.856 7.856 8.042 -0.186 RESID 212 (Q): N 114.809 114.809 118.383 -3.574 RESID 212 (Q): HA 3.964 3.964 4.055 -0.091 RESID 212 (Q): CA 58.927 58.927 58.173 0.754 RESID 212 (Q): CB 27.583 27.583 28.395 -0.812 RESID 212 (Q): H 7.004 7.004 8.041 -1.037 RESID 213 (M): N 119.613 119.613 121.786 -2.173 RESID 213 (M): HA 4.146 4.146 4.102 0.044 RESID 213 (M): CA 59.842 59.842 58.921 0.921 RESID 213 (M): CB 31.911 31.911 32.190 -0.279 RESID 213 (M): H 8.015 8.015 8.341 -0.326 RESID 214 (C): N 119.258 119.258 118.026 1.232 RESID 214 (C): HA 4.259 4.259 3.904 0.355 RESID 214 (C): CA 60.011 60.011 61.832 -1.821 RESID 214 (C): CB 42.063 42.063 25.720 16.343 RESID 214 (C): H 9.279 9.279 7.660 1.619 RESID 215 (I): N 123.891 123.891 120.324 3.567 RESID 215 (I): HA 3.546 3.546 3.788 -0.242 RESID 215 (I): CA 66.428 66.428 65.551 0.877 RESID 215 (I): CB 37.814 37.814 37.715 0.099 RESID 215 (I): H 8.195 8.195 7.779 0.416 RESID 216 (T): N 118.815 118.815 115.880 2.935 RESID 216 (T): HA 3.918 3.918 3.952 -0.034 RESID 216 (T): CA 67.400 67.400 66.687 0.713 RESID 216 (T): CB 69.608 69.608 68.207 1.401 RESID 216 (T): H 8.091 8.091 8.467 -0.376 RESID 217 (Q): N 122.330 122.330 122.050 0.280 RESID 217 (Q): HA 3.625 3.625 3.925 -0.300 RESID 217 (Q): CA 58.622 58.622 59.155 -0.533 RESID 217 (Q): CB 28.134 28.134 28.058 0.076 RESID 217 (Q): H 8.742 8.742 8.234 0.508 RESID 218 (Y): N 121.548 121.548 118.731 2.817 RESID 218 (Y): HA 4.532 4.532 4.206 0.326 RESID 218 (Y): CA 61.976 61.976 60.567 1.409 RESID 218 (Y): CB 37.912 37.912 37.617 0.294 RESID 218 (Y): H 8.565 8.565 7.612 0.953 RESID 219 (E): N 120.789 120.789 119.248 1.541 RESID 219 (E): HA 3.746 3.746 4.012 -0.266 RESID 219 (E): CA 59.356 59.356 59.723 -0.367 RESID 219 (E): CB 28.324 28.324 28.907 -0.583 RESID 219 (E): H 8.273 8.273 7.923 0.350 RESID 220 (R): N 119.196 119.196 119.149 0.047 RESID 220 (R): HA 3.960 3.960 4.295 -0.335 RESID 220 (R): CA 59.266 59.266 59.513 -0.247 RESID 220 (R): CB 30.337 30.337 30.307 0.030 RESID 220 (R): H 7.953 7.953 8.295 -0.342 RESID 221 (E): N 118.869 118.869 119.648 -0.779 RESID 221 (E): HA 4.008 4.008 4.127 -0.119 RESID 221 (E): CA 57.967 57.967 59.123 -1.157 RESID 221 (E): CB 29.708 29.708 29.460 0.247 RESID 221 (E): H 8.319 8.319 8.183 0.136 RESID 222 (S): N 115.760 115.760 115.964 -0.204 RESID 222 (S): HA 3.902 3.902 4.226 -0.324 RESID 222 (S): CA 61.231 61.231 62.182 -0.951 RESID 222 (S): CB 62.761 62.761 63.130 -0.369 RESID 222 (S): H 8.364 8.364 8.199 0.165 RESID 223 (Q): N 120.369 120.369 120.498 -0.129 RESID 223 (Q): HA 4.099 4.099 4.212 -0.113 RESID 223 (Q): CA 58.114 58.114 58.432 -0.318 RESID 223 (Q): CB 28.370 28.370 28.647 -0.277 RESID 223 (Q): H 7.604 7.604 8.480 -0.876 RESID 224 (A): N 120.824 120.824 120.980 -0.156 RESID 224 (A): HA 4.152 4.152 4.184 -0.032 RESID 224 (A): CA 54.154 54.154 53.725 0.429 RESID 224 (A): CB 18.645 18.645 18.174 0.471 RESID 224 (A): H 7.505 7.505 7.869 -0.364 RESID 225 (Y): N 119.164 119.164 119.593 -0.429 RESID 225 (Y): HA 4.172 4.172 4.278 -0.106 RESID 225 (Y): CA 60.252 60.252 61.391 -1.139 RESID 225 (Y): CB 38.994 38.994 39.507 -0.513 RESID 225 (Y): H 7.990 7.990 7.480 0.510 RESID 226 (Y): N 118.218 118.218 119.912 -1.694 RESID 226 (Y): HA 4.355 4.355 4.795 -0.440 RESID 226 (Y): CA 59.120 59.120 56.845 2.275 RESID 226 (Y): CB 38.207 38.207 39.472 -1.265 RESID 226 (Y): H 7.897 7.897 7.688 0.209 RESID 227 (Q): N 119.608 119.608 124.531 -4.923 RESID 227 (Q): HA 4.213 4.213 4.702 -0.489 RESID 227 (Q): CA 56.350 56.350 56.268 0.082 RESID 227 (Q): CB 28.912 28.912 29.574 -0.662 RESID 227 (Q): H 7.847 7.847 8.410 -0.563 RESID 228 (R): N 120.799 120.799 125.071 -4.272 RESID 228 (R): HA 4.244 4.244 4.392 -0.148 RESID 228 (R): CA 56.793 56.793 55.878 0.915 RESID 228 (R): CB 30.731 30.731 30.140 0.592 RESID 228 (R): H 7.947 7.947 8.651 -0.704 RESID 229 (G): N 109.550 109.550 108.519 1.031 RESID 229 (G): CA 45.296 45.296 45.154 0.142 RESID 229 (G): H 8.244 8.244 8.343 -0.099 RESID 230 (S): N 115.760 115.760 115.114 0.646 RESID 230 (S): HA 4.471 4.471 4.454 0.017 RESID 230 (S): CA 58.249 58.249 58.187 0.062 RESID 230 (S): CB 64.256 64.256 64.339 -0.083 RESID 230 (S): H 8.117 8.117 7.938 0.179 N HA C CA CB H RESID 122 (V): -4.089 -0.115 ----- -0.183 0.407 -0.256 RESID 123 (G): 0.791 ----- ----- 0.480 ----- -0.123 RESID 124 (G): -0.747 ----- ----- 0.512 ----- -0.029 RESID 125 (L): 2.717 0.218 ----- -0.641 0.847 -0.185 RESID 126 (G): 2.601 ----- ----- 0.467 ----- -0.064 RESID 127 (G): -3.291 ----- ----- 0.447 ----- -0.345 RESID 128 (Y): -0.592 -0.875 ----- 1.498 -1.210 0.092 RESID 129 (M): 1.048 -0.225 ----- 0.531 -2.479 -0.006 RESID 130 (L): -4.161 -0.397 ----- -1.066 1.505 -0.553 RESID 131 (G): 0.889 ----- ----- -0.840 ----- 1.051 RESID 132 (S): -6.400 0.066 ----- -1.082 0.662 -0.235 RESID 133 (A): -1.715 -0.796 ----- 2.433 -4.098 0.588 RESID 134 (M): 1.904 0.023 ----- -0.980 1.780 0.479 RESID 135 (S): -3.138 -0.037 ----- -1.348 0.060 -0.221 RESID 136 (R): 6.034 ----- ----- 0.894 ----- 0.795 RESID 137 (P): ----- -0.134 ----- -0.495 0.051 ----- RESID 138 (I): -1.416 -0.434 ----- 1.774 -4.069 0.285 RESID 139 (I): 0.155 -0.318 ----- -1.304 -0.691 -2.312 RESID 140 (H): -4.629 0.166 ----- -1.770 -2.185 -0.222 RESID 141 (F): -0.817 -0.403 ----- 0.685 1.272 2.311 RESID 142 (G): 6.001 ----- ----- 0.071 ----- 0.266 RESID 143 (S): -3.420 -0.078 ----- 0.010 0.207 -1.340 RESID 144 (D): 1.427 0.006 ----- 0.755 -0.586 0.120 RESID 145 (Y): -1.570 0.043 ----- -0.629 -0.529 0.271 RESID 146 (E): 1.454 -0.523 ----- 0.098 0.944 -0.778 RESID 147 (D): -1.331 0.131 ----- 1.023 -0.716 0.598 RESID 148 (R): -0.083 -0.101 ----- 0.121 -0.451 -0.239 RESID 149 (Y): 1.687 -0.227 ----- 0.233 -0.364 0.044 RESID 150 (Y): 1.158 -0.283 ----- 1.173 -0.466 0.723 RESID 151 (R): 1.463 0.062 ----- 0.900 -0.093 -0.104 RESID 152 (E): -0.689 -0.156 ----- -0.565 -0.046 0.581 RESID 153 (N): -2.586 -0.137 ----- 0.141 2.668 0.188 RESID 154 (M): 2.304 -0.592 ----- 0.960 -0.894 0.215 RESID 155 (H): 0.551 -0.258 ----- 0.032 -2.159 0.851 RESID 156 (R): 1.160 -0.225 ----- -0.179 -0.791 -0.143 RESID 157 (Y): 0.859 0.555 ----- -3.254 -1.869 0.289 RESID 158 (P): ----- -0.030 ----- 0.161 0.843 ----- RESID 159 (N): -5.878 0.217 ----- -3.100 -0.644 -0.244 RESID 160 (Q): 0.419 -0.518 ----- -0.077 1.413 -0.228 RESID 161 (V): -0.959 0.335 ----- -0.182 -1.008 0.263 RESID 162 (Y): 2.806 0.204 ----- 0.688 3.023 0.467 RESID 163 (Y): -6.424 ----- ----- 1.301 -1.036 -0.261 RESID 164 (R): -0.514 -0.295 ----- -0.539 -0.601 -1.016 RESID 165 (P): ----- -0.178 ----- -0.062 0.771 ----- RESID 166 (M): 1.448 ----- ----- ----- ----- 1.510 RESID 170 (S): ----- 0.051 ----- 0.422 -0.807 ----- RESID 171 (N): ----- -0.062 ----- -1.836 0.388 ----- RESID 172 (Q): 1.098 ----- ----- 2.849 -0.104 0.023 RESID 173 (N): -3.501 -0.238 ----- 1.508 -0.139 -0.165 RESID 174 (N): -0.598 ----- ----- -0.565 ----- -0.136 RESID 175 (F): ----- ----- ----- -0.345 0.380 ----- RESID 176 (V): 1.534 -0.165 ----- 1.834 1.107 1.286 RESID 177 (H): -0.242 -0.271 ----- 1.084 -0.864 1.054 RESID 178 (D): -2.197 -0.029 ----- -0.073 0.287 -0.500 RESID 179 (C): 0.464 0.267 ----- -3.909 14.913 0.157 RESID 180 (V): 4.421 0.033 ----- -0.584 1.056 1.571 RESID 181 (N): -2.389 -0.064 ----- -0.254 0.440 -0.267 RESID 182 (I): -0.908 -0.161 ----- -1.934 0.083 0.372 RESID 183 (T): 1.332 -0.011 ----- 1.900 -0.047 0.313 RESID 184 (I): -1.578 -0.213 ----- 1.685 -0.192 -0.193 RESID 185 (K): 1.800 ----- ----- 0.452 0.116 -0.160 RESID 186 (Q): -0.862 0.111 ----- -0.676 0.355 0.379 RESID 187 (H): -0.331 0.366 ----- -1.309 0.969 0.490 RESID 188 (T): -1.849 0.734 ----- -0.935 1.018 0.501 RESID 189 (V): 0.160 0.219 ----- -1.696 0.761 0.266 RESID 190 (T): -0.156 0.153 ----- -2.083 0.755 0.551 RESID 191 (T): -1.145 -0.066 ----- -1.439 0.192 -0.104 RESID 192 (T): 0.440 -0.266 ----- -1.089 0.292 0.797 RESID 193 (T): -2.766 0.055 ----- -1.287 0.162 0.406 RESID 194 (K): 1.383 -0.025 ----- 0.530 0.428 0.091 RESID 195 (G): 0.927 ----- ----- -0.054 ----- 0.260 RESID 196 (E): -0.302 -0.277 ----- 0.035 -0.653 -0.283 RESID 197 (N): 0.346 -0.241 ----- 0.286 0.385 -0.112 RESID 198 (F): 1.487 0.248 ----- 0.943 0.335 0.477 RESID 199 (T): 3.032 0.017 ----- 0.320 0.776 1.440 RESID 200 (E): -0.894 -0.085 ----- 0.100 -0.752 0.046 RESID 201 (T): 0.675 -0.362 ----- 0.701 0.550 -0.134 RESID 202 (D): -3.527 -0.257 ----- -0.388 0.670 -1.178 RESID 203 (V): -0.135 -0.541 ----- 1.442 0.078 0.203 RESID 204 (K): -1.227 -0.100 ----- 0.799 0.097 0.076 RESID 205 (M): -0.637 0.025 ----- 2.059 1.007 -0.477 RESID 206 (M): -1.532 -0.117 ----- 0.686 0.671 0.914 RESID 207 (E): -1.168 -0.199 ----- 1.016 -1.162 -0.030 RESID 208 (R): -1.974 0.038 ----- -0.515 -0.011 -1.083 RESID 209 (M): 3.562 -0.379 ----- 0.524 -0.301 0.439 RESID 210 (V): -2.123 0.135 ----- -0.932 -0.099 1.139 RESID 211 (E): 1.186 -0.442 ----- 1.756 -0.856 -0.186 RESID 212 (Q): -3.574 -0.091 ----- 0.754 -0.812 -1.037 RESID 213 (M): -2.173 0.044 ----- 0.921 -0.279 -0.326 RESID 214 (C): 1.232 0.355 ----- -1.821 16.343 1.619 RESID 215 (I): 3.567 -0.242 ----- 0.877 0.099 0.416 RESID 216 (T): 2.935 -0.034 ----- 0.713 1.401 -0.376 RESID 217 (Q): 0.280 -0.300 ----- -0.533 0.076 0.508 RESID 218 (Y): 2.817 0.326 ----- 1.409 0.294 0.953 RESID 219 (E): 1.541 -0.266 ----- -0.367 -0.583 0.350 RESID 220 (R): 0.047 -0.335 ----- -0.247 0.030 -0.342 RESID 221 (E): -0.779 -0.119 ----- -1.157 0.247 0.136 RESID 222 (S): -0.204 -0.324 ----- -0.951 -0.369 0.165 RESID 223 (Q): -0.129 -0.113 ----- -0.318 -0.277 -0.876 RESID 224 (A): -0.156 -0.032 ----- 0.429 0.471 -0.364 RESID 225 (Y): -0.429 -0.106 ----- -1.139 -0.513 0.510 RESID 226 (Y): -1.694 -0.440 ----- 2.275 -1.265 0.209 RESID 227 (Q): -4.923 -0.489 ----- 0.082 -0.662 -0.563 RESID 228 (R): -4.272 -0.148 ----- 0.915 0.592 -0.704 RESID 229 (G): 1.031 ----- ----- 0.142 ----- -0.099 RESID 230 (S): 0.646 0.017 ----- 0.062 -0.083 0.179 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 101 Average Difference: 0.326 +/- 2.411 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 108 Average Difference: 0.093 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 106 Average Difference: -0.019 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 2.499 ppm Count: 96 Average Difference: -0.282 +/- 2.496 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 101 Average Difference: -0.113 +/- 0.664 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 122.379 -2.755 RESID 121 (V): HA 4.111 4.111 4.378 -0.267 RESID 121 (V): CA 62.163 62.163 61.962 0.201 RESID 121 (V): CB 32.473 32.473 32.375 0.098 RESID 121 (V): H 8.091 8.091 8.161 -0.070 RESID 122 (V): N 124.582 124.582 127.141 -2.559 RESID 122 (V): HA 4.070 4.070 4.217 -0.147 RESID 122 (V): CA 62.427 62.427 62.055 0.372 RESID 122 (V): CB 32.655 32.655 31.884 0.771 RESID 122 (V): H 8.224 8.224 8.547 -0.323 RESID 123 (G): N 113.420 113.420 114.881 -1.461 RESID 123 (G): CA 45.376 45.376 46.031 -0.655 RESID 123 (G): H 8.528 8.528 8.765 -0.237 RESID 124 (G): N 108.438 108.438 108.160 0.278 RESID 124 (G): CA 45.342 45.342 44.516 0.826 RESID 124 (G): H 8.228 8.228 7.880 0.348 RESID 125 (L): N 121.917 121.917 125.524 -3.607 RESID 125 (L): HA 4.344 4.344 4.465 -0.121 RESID 125 (L): CA 54.900 54.900 54.384 0.516 RESID 125 (L): CB 42.609 42.609 42.047 0.562 RESID 125 (L): H 8.171 8.171 8.563 -0.392 RESID 126 (G): N 109.965 109.965 111.332 -1.367 RESID 126 (G): CA 46.197 46.197 45.550 0.647 RESID 126 (G): H 8.468 8.468 8.935 -0.467 RESID 127 (G): N 108.830 108.830 112.322 -3.492 RESID 127 (G): CA 45.163 45.163 44.580 0.583 RESID 127 (G): H 8.282 8.282 7.891 0.391 RESID 128 (Y): N 117.667 117.667 119.158 -1.491 RESID 128 (Y): HA 4.468 4.468 4.677 -0.209 RESID 128 (Y): CA 58.046 58.046 57.304 0.742 RESID 128 (Y): CB 40.257 40.257 40.255 0.002 RESID 128 (Y): H 7.700 7.700 7.738 -0.038 RESID 129 (M): N 120.799 120.799 121.813 -1.014 RESID 129 (M): HA 4.501 4.501 4.661 -0.160 RESID 129 (M): CA 53.699 53.699 53.111 0.588 RESID 129 (M): CB 34.459 34.459 35.506 -1.047 RESID 129 (M): H 8.984 8.984 8.892 0.092 RESID 130 (L): N 121.559 121.559 123.442 -1.883 RESID 130 (L): HA 4.460 4.460 4.764 -0.304 RESID 130 (L): CA 53.104 53.104 53.376 -0.272 RESID 130 (L): CB 43.706 43.706 44.479 -0.773 RESID 130 (L): H 8.037 8.037 8.249 -0.212 RESID 131 (G): N 114.981 114.981 113.206 1.775 RESID 131 (G): CA 44.810 44.810 44.489 0.321 RESID 131 (G): H 9.293 9.293 8.148 1.145 RESID 132 (S): N 113.682 113.682 118.307 -4.625 RESID 132 (S): HA 4.391 4.391 4.397 -0.006 RESID 132 (S): CA 58.520 58.520 57.154 1.365 RESID 132 (S): CB 64.166 64.166 62.241 1.925 RESID 132 (S): H 8.348 8.348 8.584 -0.236 RESID 133 (A): N 125.770 125.770 121.692 4.078 RESID 133 (A): HA 4.384 4.384 4.143 0.241 RESID 133 (A): CA 52.931 52.931 52.886 0.045 RESID 133 (A): CB 18.465 18.465 18.723 -0.258 RESID 133 (A): H 8.755 8.755 7.282 1.473 RESID 134 (M): N 120.750 120.750 119.272 1.478 RESID 134 (M): HA 4.734 4.734 4.761 -0.027 RESID 134 (M): CA 53.845 53.845 54.391 -0.546 RESID 134 (M): CB 37.222 37.222 35.169 2.053 RESID 134 (M): H 8.676 8.676 8.225 0.451 RESID 135 (S): N 116.137 116.137 117.802 -1.665 RESID 135 (S): HA 4.309 4.309 4.303 0.006 RESID 135 (S): CA 59.074 59.074 60.511 -1.437 RESID 135 (S): CB 63.575 63.575 63.479 0.096 RESID 135 (S): H 8.416 8.416 8.582 -0.166 RESID 136 (R): N 126.711 126.711 119.902 6.809 RESID 136 (R): CA 54.895 54.895 54.642 0.253 RESID 136 (R): H 8.580 8.580 7.817 0.763 RESID 137 (P): HA 4.413 4.413 4.577 -0.164 RESID 137 (P): CA 62.145 62.145 62.706 -0.561 RESID 137 (P): CB 32.271 32.271 32.179 0.091 RESID 138 (I): N 122.330 122.330 124.478 -2.148 RESID 138 (I): HA 4.139 4.139 4.717 -0.578 RESID 138 (I): CA 60.892 60.892 58.945 1.947 RESID 138 (I): CB 36.300 36.300 41.344 -5.044 RESID 138 (I): H 8.670 8.670 8.261 0.409 RESID 139 (I): N 126.938 126.938 124.305 2.633 RESID 139 (I): HA 3.890 3.890 4.174 -0.284 RESID 139 (I): CA 58.520 58.520 60.193 -1.673 RESID 139 (I): CB 38.829 38.829 38.944 -0.115 RESID 139 (I): H 6.219 6.219 8.378 -2.159 RESID 140 (H): N 121.930 121.930 127.226 -5.296 RESID 140 (H): HA 4.935 4.935 4.786 0.149 RESID 140 (H): CA 54.082 54.082 55.337 -1.255 RESID 140 (H): CB 29.585 29.585 31.031 -1.446 RESID 140 (H): H 8.180 8.180 8.481 -0.301 RESID 141 (F): N 124.229 124.229 124.413 -0.184 RESID 141 (F): HA 4.302 4.302 4.716 -0.414 RESID 141 (F): CA 59.367 59.367 58.071 1.296 RESID 141 (F): CB 41.594 41.594 40.465 1.129 RESID 141 (F): H 10.365 10.365 8.451 1.914 RESID 142 (G): N 108.824 108.824 103.752 5.072 RESID 142 (G): CA 45.714 45.714 45.526 0.188 RESID 142 (G): H 8.965 8.965 9.038 -0.073 RESID 143 (S): N 111.850 111.850 115.525 -3.675 RESID 143 (S): HA 4.770 4.770 4.828 -0.058 RESID 143 (S): CA 56.657 56.657 56.864 -0.207 RESID 143 (S): CB 66.165 66.165 65.869 0.296 RESID 143 (S): H 7.257 7.257 8.448 -1.191 RESID 144 (D): N 124.733 124.733 121.763 2.970 RESID 144 (D): HA 4.470 4.470 4.445 0.025 RESID 144 (D): CA 57.549 57.549 57.966 -0.417 RESID 144 (D): CB 40.505 40.505 40.656 -0.151 RESID 144 (D): H 9.003 9.003 8.932 0.071 RESID 145 (Y): N 118.819 118.819 120.199 -1.380 RESID 145 (Y): HA 4.168 4.168 4.080 0.088 RESID 145 (Y): CA 61.468 61.468 61.585 -0.117 RESID 145 (Y): CB 37.912 37.912 38.457 -0.545 RESID 145 (Y): H 8.534 8.534 8.294 0.240 RESID 146 (E): N 119.247 119.247 117.721 1.526 RESID 146 (E): HA 3.565 3.565 3.943 -0.378 RESID 146 (E): CA 59.808 59.808 59.651 0.157 RESID 146 (E): CB 30.059 30.059 29.153 0.906 RESID 146 (E): H 7.675 7.675 8.122 -0.447 RESID 147 (D): N 119.643 119.643 121.055 -1.412 RESID 147 (D): HA 4.646 4.646 4.518 0.128 RESID 147 (D): CA 58.503 58.503 57.202 1.301 RESID 147 (D): CB 40.171 40.171 41.269 -1.098 RESID 147 (D): H 8.200 8.200 7.568 0.632 RESID 148 (R): N 120.244 120.244 119.812 0.432 RESID 148 (R): HA 4.000 4.000 4.016 -0.016 RESID 148 (R): CA 59.636 59.636 58.809 0.827 RESID 148 (R): CB 30.059 30.059 29.870 0.189 RESID 148 (R): H 8.178 8.178 8.682 -0.504 RESID 149 (Y): N 121.408 121.408 120.611 0.797 RESID 149 (Y): HA 3.803 3.803 4.038 -0.235 RESID 149 (Y): CA 62.247 62.247 61.980 0.268 RESID 149 (Y): CB 38.118 38.118 38.404 -0.286 RESID 149 (Y): H 8.283 8.283 7.794 0.489 RESID 150 (Y): N 120.797 120.797 119.272 1.525 RESID 150 (Y): HA 4.068 4.068 4.185 -0.117 RESID 150 (Y): CA 63.117 63.117 61.439 1.678 RESID 150 (Y): CB 38.257 38.257 38.585 -0.328 RESID 150 (Y): H 8.948 8.948 8.099 0.849 RESID 151 (R): N 118.057 118.057 118.869 -0.812 RESID 151 (R): HA 3.909 3.909 3.778 0.131 RESID 151 (R): CA 60.050 60.050 58.732 1.318 RESID 151 (R): CB 29.901 29.901 29.950 -0.049 RESID 151 (R): H 7.976 7.976 8.346 -0.370 RESID 152 (E): N 116.916 116.916 116.545 0.371 RESID 152 (E): HA 4.049 4.049 4.066 -0.017 RESID 152 (E): CA 58.125 58.125 58.418 -0.293 RESID 152 (E): CB 29.743 29.743 29.765 -0.022 RESID 152 (E): H 8.162 8.162 7.887 0.275 RESID 153 (N): N 114.867 114.867 116.996 -2.129 RESID 153 (N): HA 4.231 4.231 4.267 -0.036 RESID 153 (N): CA 54.800 54.800 54.507 0.293 RESID 153 (N): CB 41.041 41.041 38.399 2.642 RESID 153 (N): H 7.602 7.602 7.497 0.105 RESID 154 (M): N 119.633 119.633 116.909 2.724 RESID 154 (M): HA 3.339 3.339 3.733 -0.394 RESID 154 (M): CA 59.333 59.333 58.130 1.203 RESID 154 (M): CB 30.533 30.533 31.290 -0.757 RESID 154 (M): H 8.105 8.105 7.719 0.386 RESID 155 (H): N 115.385 115.385 115.392 -0.007 RESID 155 (H): HA 4.088 4.088 4.348 -0.260 RESID 155 (H): CA 57.809 57.809 57.945 -0.136 RESID 155 (H): CB 27.373 27.373 29.820 -2.447 RESID 155 (H): H 8.026 8.026 7.122 0.904 RESID 156 (R): N 118.115 118.115 117.172 0.943 RESID 156 (R): HA 4.094 4.094 4.334 -0.240 RESID 156 (R): CA 56.183 56.183 56.816 -0.633 RESID 156 (R): CB 30.770 30.770 30.968 -0.198 RESID 156 (R): H 7.540 7.540 7.724 -0.184 RESID 157 (Y): N 121.930 121.930 119.753 2.177 RESID 157 (Y): HA 4.922 4.922 4.669 0.253 RESID 157 (Y): CA 52.388 52.388 54.216 -1.828 RESID 157 (Y): CB 35.150 35.150 37.344 -2.194 RESID 157 (Y): H 7.513 7.513 7.223 0.290 RESID 158 (P): HA 4.315 4.315 4.598 -0.283 RESID 158 (P): CA 63.737 63.737 62.553 1.184 RESID 158 (P): CB 32.388 32.388 32.929 -0.541 RESID 159 (N): N 114.595 114.595 115.390 -0.795 RESID 159 (N): HA 4.655 4.655 4.778 -0.123 RESID 159 (N): CA 51.711 51.711 54.105 -2.394 RESID 159 (N): CB 38.355 38.355 40.304 -1.949 RESID 159 (N): H 8.330 8.330 8.756 -0.426 RESID 160 (Q): N 113.853 113.853 114.840 -0.987 RESID 160 (Q): HA 4.479 4.479 4.465 0.014 RESID 160 (Q): CA 54.184 54.184 54.055 0.129 RESID 160 (Q): CB 34.167 34.167 31.613 2.554 RESID 160 (Q): H 7.193 7.193 7.574 -0.381 RESID 161 (V): N 113.073 113.073 111.739 1.334 RESID 161 (V): HA 4.872 4.872 4.461 0.411 RESID 161 (V): CA 58.974 58.974 59.148 -0.173 RESID 161 (V): CB 33.405 33.405 34.360 -0.955 RESID 161 (V): H 8.483 8.483 7.928 0.555 RESID 162 (Y): N 121.506 121.506 118.801 2.705 RESID 162 (Y): HA 5.497 5.497 5.437 0.060 RESID 162 (Y): CA 57.041 57.041 55.948 1.093 RESID 162 (Y): CB 42.147 42.147 40.353 1.794 RESID 162 (Y): H 8.442 8.442 8.149 0.293 RESID 163 (Y): N 111.147 111.147 118.971 -7.824 RESID 163 (Y): CA 56.213 56.213 55.367 0.846 RESID 163 (Y): CB 40.270 40.270 41.539 -1.269 RESID 163 (Y): H 8.533 8.533 9.162 -0.629 RESID 164 (R): N 121.055 121.055 120.678 0.377 RESID 164 (R): HA 4.592 4.592 4.896 -0.304 RESID 164 (R): CA 53.140 53.140 52.574 0.566 RESID 164 (R): CB 29.971 29.971 30.628 -0.657 RESID 164 (R): H 7.999 7.999 8.393 -0.394 RESID 165 (P): HA 4.490 4.490 4.781 -0.291 RESID 165 (P): CA 63.264 63.264 63.299 -0.035 RESID 165 (P): CB 32.587 32.587 30.468 2.119 RESID 166 (M): N 120.703 120.703 122.015 -1.312 RESID 166 (M): H 8.846 8.846 8.426 0.420 RESID 170 (S): HA 4.557 4.557 4.428 0.129 RESID 170 (S): CA 59.140 59.140 58.379 0.761 RESID 170 (S): CB 64.140 64.140 64.652 -0.512 RESID 171 (N): HA 4.751 4.751 4.803 -0.052 RESID 171 (N): CA 52.388 52.388 52.920 -0.533 RESID 171 (N): CB 39.935 39.935 39.934 0.001 RESID 172 (Q): N 120.384 120.384 118.979 1.405 RESID 172 (Q): CA 59.367 59.367 57.090 2.277 RESID 172 (Q): CB 29.065 29.065 29.976 -0.911 RESID 172 (Q): H 8.644 8.644 8.721 -0.077 RESID 173 (N): N 116.790 116.790 119.226 -2.436 RESID 173 (N): HA 4.222 4.222 4.450 -0.228 RESID 173 (N): CA 56.650 56.650 56.615 0.035 RESID 173 (N): CB 37.912 37.912 38.468 -0.556 RESID 173 (N): H 8.343 8.343 8.479 -0.136 RESID 174 (N): N 118.443 118.443 117.868 0.575 RESID 174 (N): CA 56.013 56.013 56.547 -0.534 RESID 174 (N): H 8.573 8.573 8.664 -0.091 RESID 175 (F): CA 60.988 60.988 61.467 -0.479 RESID 175 (F): CB 39.335 39.335 39.316 0.019 RESID 176 (V): N 120.397 120.397 118.915 1.482 RESID 176 (V): HA 3.482 3.482 3.450 0.032 RESID 176 (V): CA 67.760 67.760 66.579 1.181 RESID 176 (V): CB 32.042 32.042 31.695 0.347 RESID 176 (V): H 8.872 8.872 8.097 0.775 RESID 177 (H): N 116.896 116.896 117.554 -0.658 RESID 177 (H): HA 4.267 4.267 4.290 -0.023 RESID 177 (H): CA 59.401 59.401 59.358 0.043 RESID 177 (H): CB 28.400 28.400 29.846 -1.446 RESID 177 (H): H 8.325 8.325 7.971 0.354 RESID 178 (D): N 118.617 118.617 120.841 -2.224 RESID 178 (D): HA 4.507 4.507 4.389 0.118 RESID 178 (D): CA 57.373 57.373 57.802 -0.429 RESID 178 (D): CB 41.219 41.219 41.035 0.184 RESID 178 (D): H 7.690 7.690 8.083 -0.393 RESID 179 (C): N 119.193 119.193 116.331 2.862 RESID 179 (C): HA 4.714 4.714 4.749 -0.035 RESID 179 (C): CA 58.690 58.690 60.800 -2.111 RESID 179 (C): CB 40.804 40.804 26.059 14.745 RESID 179 (C): H 8.014 8.014 7.583 0.431 RESID 180 (V): N 124.999 124.999 122.801 2.198 RESID 180 (V): HA 3.616 3.616 3.507 0.109 RESID 180 (V): CA 66.078 66.078 67.310 -1.232 RESID 180 (V): CB 31.912 31.912 31.259 0.653 RESID 180 (V): H 9.061 9.061 7.530 1.531 RESID 181 (N): N 116.182 116.182 118.155 -1.973 RESID 181 (N): HA 4.280 4.280 4.417 -0.137 RESID 181 (N): CA 56.556 56.556 56.325 0.231 RESID 181 (N): CB 38.908 38.908 38.347 0.561 RESID 181 (N): H 7.596 7.596 7.827 -0.231 RESID 182 (I): N 118.815 118.815 119.170 -0.355 RESID 182 (I): HA 3.714 3.714 3.769 -0.055 RESID 182 (I): CA 62.304 62.304 64.198 -1.894 RESID 182 (I): CB 36.703 36.703 36.651 0.052 RESID 182 (I): H 8.678 8.678 8.074 0.604 RESID 183 (T): N 118.111 118.111 116.923 1.188 RESID 183 (T): HA 4.023 4.023 4.046 -0.023 RESID 183 (T): CA 68.647 68.647 67.103 1.544 RESID 183 (T): CB 68.680 68.680 68.629 0.050 RESID 183 (T): H 8.106 8.106 8.366 -0.260 RESID 184 (I): N 120.492 120.492 121.748 -1.256 RESID 184 (I): HA 3.664 3.664 3.674 -0.010 RESID 184 (I): CA 65.418 65.418 64.205 1.213 RESID 184 (I): CB 36.531 36.531 36.637 -0.106 RESID 184 (I): H 8.430 8.430 8.666 -0.236 RESID 185 (K): N 123.000 123.000 120.852 2.148 RESID 185 (K): CA 60.147 60.147 58.369 1.778 RESID 185 (K): CB 32.429 32.429 31.635 0.794 RESID 185 (K): H 8.008 8.008 8.067 -0.059 RESID 186 (Q): N 116.514 116.514 119.470 -2.956 RESID 186 (Q): HA 3.995 3.995 3.840 0.155 RESID 186 (Q): CA 57.741 57.741 58.914 -1.173 RESID 186 (Q): CB 28.187 28.187 28.216 -0.029 RESID 186 (Q): H 8.353 8.353 8.214 0.139 RESID 187 (H): N 117.714 117.714 117.846 -0.132 RESID 187 (H): HA 4.593 4.593 4.274 0.319 RESID 187 (H): CA 58.904 58.904 60.324 -1.420 RESID 187 (H): CB 31.026 31.026 30.388 0.638 RESID 187 (H): H 8.131 8.131 8.065 0.066 RESID 188 (T): N 112.803 112.803 116.166 -3.363 RESID 188 (T): HA 4.179 4.179 3.699 0.480 RESID 188 (T): CA 65.160 65.160 66.198 -1.038 RESID 188 (T): CB 69.167 69.167 68.144 1.023 RESID 188 (T): H 8.208 8.208 8.144 0.064 RESID 189 (V): N 122.231 122.231 122.165 0.066 RESID 189 (V): HA 3.983 3.983 3.664 0.319 RESID 189 (V): CA 65.189 65.189 67.204 -2.015 RESID 189 (V): CB 31.981 31.981 31.095 0.886 RESID 189 (V): H 7.961 7.961 8.333 -0.372 RESID 190 (T): N 115.336 115.336 116.245 -0.909 RESID 190 (T): HA 4.206 4.206 3.957 0.249 RESID 190 (T): CA 64.314 64.314 67.163 -2.849 RESID 190 (T): CB 69.159 69.159 68.238 0.921 RESID 190 (T): H 8.064 8.064 7.586 0.478 RESID 191 (T): N 114.576 114.576 118.857 -4.281 RESID 191 (T): HA 4.170 4.170 3.946 0.224 RESID 191 (T): CA 64.189 64.189 67.239 -3.050 RESID 191 (T): CB 69.009 69.009 68.691 0.318 RESID 191 (T): H 7.996 7.996 8.108 -0.112 RESID 192 (T): N 116.916 116.916 117.650 -0.734 RESID 192 (T): HA 4.359 4.359 4.343 0.016 RESID 192 (T): CA 64.201 64.201 66.665 -2.464 RESID 192 (T): CB 69.159 69.159 68.769 0.390 RESID 192 (T): H 8.139 8.139 8.401 -0.262 RESID 193 (T): N 115.788 115.788 117.748 -1.960 RESID 193 (T): HA 4.217 4.217 4.184 0.032 RESID 193 (T): CA 63.839 63.839 65.432 -1.593 RESID 193 (T): CB 69.002 69.002 68.659 0.342 RESID 193 (T): H 7.843 7.843 8.150 -0.307 RESID 194 (K): N 120.872 120.872 120.477 0.395 RESID 194 (K): HA 4.339 4.339 4.349 -0.010 RESID 194 (K): CA 56.454 56.454 54.934 1.520 RESID 194 (K): CB 32.636 32.636 32.452 0.184 RESID 194 (K): H 7.739 7.739 7.636 0.103 RESID 195 (G): N 108.815 108.815 107.216 1.599 RESID 195 (G): CA 45.511 45.511 45.516 -0.005 RESID 195 (G): H 8.041 8.041 7.673 0.368 RESID 196 (E): N 120.018 120.018 120.553 -0.535 RESID 196 (E): HA 4.209 4.209 4.483 -0.274 RESID 196 (E): CA 55.742 55.742 55.448 0.294 RESID 196 (E): CB 30.673 30.673 31.690 -1.017 RESID 196 (E): H 7.605 7.605 7.759 -0.154 RESID 197 (N): N 119.624 119.624 122.177 -2.553 RESID 197 (N): HA 4.621 4.621 4.925 -0.304 RESID 197 (N): CA 52.828 52.828 53.047 -0.219 RESID 197 (N): CB 40.491 40.491 39.760 0.731 RESID 197 (N): H 8.389 8.389 8.640 -0.251 RESID 198 (F): N 121.886 121.886 121.460 0.426 RESID 198 (F): HA 5.266 5.266 5.137 0.129 RESID 198 (F): CA 56.827 56.827 55.256 1.571 RESID 198 (F): CB 40.098 40.098 40.689 -0.591 RESID 198 (F): H 8.604 8.604 8.055 0.549 RESID 199 (T): N 116.137 116.137 112.636 3.501 RESID 199 (T): HA 4.604 4.604 4.612 -0.008 RESID 199 (T): CA 60.455 60.455 60.481 -0.026 RESID 199 (T): CB 72.222 72.222 71.212 1.010 RESID 199 (T): H 9.532 9.532 9.740 -0.208 RESID 200 (E): N 119.964 119.964 120.284 -0.320 RESID 200 (E): HA 4.051 4.051 4.257 -0.206 RESID 200 (E): CA 59.877 59.877 59.769 0.108 RESID 200 (E): CB 28.787 28.787 29.567 -0.780 RESID 200 (E): H 9.094 9.094 9.032 0.062 RESID 201 (T): N 116.175 116.175 115.418 0.757 RESID 201 (T): HA 3.777 3.777 4.147 -0.370 RESID 201 (T): CA 66.979 66.979 66.216 0.763 RESID 201 (T): CB 68.609 68.609 68.044 0.565 RESID 201 (T): H 7.908 7.908 8.091 -0.183 RESID 202 (D): N 119.979 119.979 123.444 -3.465 RESID 202 (D): HA 4.606 4.606 4.819 -0.213 RESID 202 (D): CA 58.057 58.057 58.081 -0.024 RESID 202 (D): CB 41.747 41.747 40.687 1.060 RESID 202 (D): H 7.440 7.440 8.009 -0.569 RESID 203 (V): N 119.217 119.217 120.260 -1.043 RESID 203 (V): HA 3.235 3.235 3.478 -0.243 RESID 203 (V): CA 67.951 67.951 66.430 1.521 RESID 203 (V): CB 31.269 31.269 31.699 -0.430 RESID 203 (V): H 8.181 8.181 7.750 0.431 RESID 204 (K): N 119.368 119.368 119.725 -0.357 RESID 204 (K): HA 4.053 4.053 4.080 -0.027 RESID 204 (K): CA 59.526 59.526 58.732 0.794 RESID 204 (K): CB 32.165 32.165 32.024 0.141 RESID 204 (K): H 7.766 7.766 7.729 0.037 RESID 205 (M): N 118.449 118.449 118.529 -0.080 RESID 205 (M): HA 4.212 4.212 4.300 -0.088 RESID 205 (M): CA 59.932 59.932 57.481 2.451 RESID 205 (M): CB 33.078 33.078 32.402 0.676 RESID 205 (M): H 8.208 8.208 8.323 -0.115 RESID 206 (M): N 118.457 118.457 116.886 1.571 RESID 206 (M): HA 3.628 3.628 3.910 -0.282 RESID 206 (M): CA 60.147 60.147 58.918 1.229 RESID 206 (M): CB 32.777 32.777 31.277 1.500 RESID 206 (M): H 8.731 8.731 7.926 0.805 RESID 207 (E): N 119.394 119.394 121.002 -1.608 RESID 207 (E): HA 3.672 3.672 3.887 -0.215 RESID 207 (E): CA 60.742 60.742 59.350 1.392 RESID 207 (E): CB 28.448 28.448 29.656 -1.208 RESID 207 (E): H 8.650 8.650 8.606 0.044 RESID 208 (R): N 117.131 117.131 119.383 -2.252 RESID 208 (R): HA 4.163 4.163 4.091 0.072 RESID 208 (R): CA 58.283 58.283 58.492 -0.209 RESID 208 (R): CB 30.101 30.101 29.904 0.197 RESID 208 (R): H 7.205 7.205 7.690 -0.485 RESID 209 (M): N 120.120 120.120 117.069 3.051 RESID 209 (M): HA 3.852 3.852 4.174 -0.322 RESID 209 (M): CA 59.571 59.571 59.104 0.467 RESID 209 (M): CB 32.042 32.042 32.563 -0.521 RESID 209 (M): H 8.377 8.377 7.858 0.519 RESID 210 (V): N 119.588 119.588 116.015 3.573 RESID 210 (V): HA 3.687 3.687 3.724 -0.037 RESID 210 (V): CA 66.016 66.016 65.421 0.594 RESID 210 (V): CB 31.497 31.497 30.354 1.143 RESID 210 (V): H 9.566 9.566 7.566 2.000 RESID 211 (E): N 121.174 121.174 121.206 -0.032 RESID 211 (E): HA 3.566 3.566 3.920 -0.354 RESID 211 (E): CA 61.072 61.072 59.397 1.675 RESID 211 (E): CB 28.921 28.921 29.638 -0.717 RESID 211 (E): H 7.856 7.856 7.503 0.353 RESID 212 (Q): N 114.809 114.809 118.089 -3.280 RESID 212 (Q): HA 3.964 3.964 4.050 -0.086 RESID 212 (Q): CA 58.927 58.927 57.670 1.257 RESID 212 (Q): CB 27.583 27.583 28.205 -0.622 RESID 212 (Q): H 7.004 7.004 7.617 -0.613 RESID 213 (M): N 119.613 119.613 121.412 -1.799 RESID 213 (M): HA 4.146 4.146 4.120 0.026 RESID 213 (M): CA 59.842 59.842 59.311 0.531 RESID 213 (M): CB 31.911 31.911 32.180 -0.269 RESID 213 (M): H 8.015 8.015 8.407 -0.392 RESID 214 (C): N 119.258 119.258 117.861 1.397 RESID 214 (C): HA 4.259 4.259 4.058 0.201 RESID 214 (C): CA 60.011 60.011 62.685 -2.674 RESID 214 (C): CB 42.063 42.063 26.061 16.002 RESID 214 (C): H 9.279 9.279 7.710 1.569 RESID 215 (I): N 123.891 123.891 120.660 3.231 RESID 215 (I): HA 3.546 3.546 3.653 -0.107 RESID 215 (I): CA 66.428 66.428 66.081 0.347 RESID 215 (I): CB 37.814 37.814 37.745 0.069 RESID 215 (I): H 8.195 8.195 7.741 0.454 RESID 216 (T): N 118.815 118.815 116.150 2.665 RESID 216 (T): HA 3.918 3.918 3.887 0.031 RESID 216 (T): CA 67.400 67.400 66.762 0.638 RESID 216 (T): CB 69.608 69.608 68.559 1.049 RESID 216 (T): H 8.091 8.091 8.484 -0.393 RESID 217 (Q): N 122.330 122.330 122.156 0.174 RESID 217 (Q): HA 3.625 3.625 3.936 -0.311 RESID 217 (Q): CA 58.622 58.622 58.699 -0.077 RESID 217 (Q): CB 28.134 28.134 27.755 0.379 RESID 217 (Q): H 8.742 8.742 7.936 0.806 RESID 218 (Y): N 121.548 121.548 118.329 3.219 RESID 218 (Y): HA 4.532 4.532 4.224 0.308 RESID 218 (Y): CA 61.976 61.976 61.235 0.741 RESID 218 (Y): CB 37.912 37.912 37.997 -0.085 RESID 218 (Y): H 8.565 8.565 7.978 0.587 RESID 219 (E): N 120.789 120.789 120.041 0.748 RESID 219 (E): HA 3.746 3.746 4.023 -0.277 RESID 219 (E): CA 59.356 59.356 59.575 -0.219 RESID 219 (E): CB 28.324 28.324 29.266 -0.942 RESID 219 (E): H 8.273 8.273 8.092 0.181 RESID 220 (R): N 119.196 119.196 118.795 0.401 RESID 220 (R): HA 3.960 3.960 4.078 -0.118 RESID 220 (R): CA 59.266 59.266 59.576 -0.310 RESID 220 (R): CB 30.337 30.337 30.232 0.105 RESID 220 (R): H 7.953 7.953 8.257 -0.304 RESID 221 (E): N 118.869 118.869 119.525 -0.656 RESID 221 (E): HA 4.008 4.008 4.133 -0.125 RESID 221 (E): CA 57.967 57.967 59.107 -1.140 RESID 221 (E): CB 29.708 29.708 28.974 0.734 RESID 221 (E): H 8.319 8.319 8.050 0.270 RESID 222 (S): N 115.760 115.760 114.835 0.925 RESID 222 (S): HA 3.902 3.902 4.244 -0.342 RESID 222 (S): CA 61.231 61.231 61.448 -0.217 RESID 222 (S): CB 62.761 62.761 63.141 -0.380 RESID 222 (S): H 8.364 8.364 8.272 0.092 RESID 223 (Q): N 120.369 120.369 118.982 1.387 RESID 223 (Q): HA 4.099 4.099 4.315 -0.216 RESID 223 (Q): CA 58.114 58.114 58.025 0.089 RESID 223 (Q): CB 28.370 28.370 28.775 -0.405 RESID 223 (Q): H 7.604 7.604 7.699 -0.095 RESID 224 (A): N 120.824 120.824 121.956 -1.132 RESID 224 (A): HA 4.152 4.152 4.220 -0.068 RESID 224 (A): CA 54.154 54.154 54.173 -0.019 RESID 224 (A): CB 18.645 18.645 18.314 0.332 RESID 224 (A): H 7.505 7.505 8.330 -0.825 RESID 225 (Y): N 119.164 119.164 117.883 1.281 RESID 225 (Y): HA 4.172 4.172 4.275 -0.103 RESID 225 (Y): CA 60.252 60.252 60.391 -0.139 RESID 225 (Y): CB 38.994 38.994 38.859 0.135 RESID 225 (Y): H 7.990 7.990 7.874 0.116 RESID 226 (Y): N 118.218 118.218 114.688 3.530 RESID 226 (Y): HA 4.355 4.355 4.199 0.156 RESID 226 (Y): CA 59.120 59.120 59.384 -0.264 RESID 226 (Y): CB 38.207 38.207 36.591 1.616 RESID 226 (Y): H 7.897 7.897 7.536 0.361 RESID 227 (Q): N 119.608 119.608 118.044 1.564 RESID 227 (Q): HA 4.213 4.213 4.109 0.104 RESID 227 (Q): CA 56.350 56.350 57.959 -1.609 RESID 227 (Q): CB 28.912 28.912 28.380 0.532 RESID 227 (Q): H 7.847 7.847 8.688 -0.841 RESID 228 (R): N 120.799 120.799 117.023 3.776 RESID 228 (R): HA 4.244 4.244 4.415 -0.171 RESID 228 (R): CA 56.793 56.793 55.519 1.274 RESID 228 (R): CB 30.731 30.731 30.672 0.059 RESID 228 (R): H 7.947 7.947 8.036 -0.089 RESID 229 (G): N 109.550 109.550 109.471 0.079 RESID 229 (G): CA 45.296 45.296 44.199 1.097 RESID 229 (G): H 8.244 8.244 7.394 0.850 RESID 230 (S): N 115.760 115.760 117.154 -1.394 RESID 230 (S): HA 4.471 4.471 4.223 0.248 RESID 230 (S): CA 58.249 58.249 59.525 -1.276 RESID 230 (S): CB 64.256 64.256 63.410 0.846 RESID 230 (S): H 8.117 8.117 7.711 0.406 N HA C CA CB H RESID 122 (V): -2.559 -0.147 ----- 0.372 0.771 -0.323 RESID 123 (G): -1.461 ----- ----- -0.655 ----- -0.237 RESID 124 (G): 0.278 ----- ----- 0.826 ----- 0.348 RESID 125 (L): -3.607 -0.121 ----- 0.516 0.562 -0.392 RESID 126 (G): -1.367 ----- ----- 0.647 ----- -0.467 RESID 127 (G): -3.492 ----- ----- 0.583 ----- 0.391 RESID 128 (Y): -1.491 -0.209 ----- 0.742 0.002 -0.038 RESID 129 (M): -1.014 -0.160 ----- 0.588 -1.047 0.092 RESID 130 (L): -1.883 -0.304 ----- -0.272 -0.773 -0.212 RESID 131 (G): 1.775 ----- ----- 0.321 ----- 1.145 RESID 132 (S): -4.625 -0.006 ----- 1.365 1.925 -0.236 RESID 133 (A): 4.078 0.241 ----- 0.045 -0.258 1.473 RESID 134 (M): 1.478 -0.027 ----- -0.546 2.053 0.451 RESID 135 (S): -1.665 0.006 ----- -1.437 0.096 -0.166 RESID 136 (R): 6.809 ----- ----- 0.253 ----- 0.763 RESID 137 (P): ----- -0.164 ----- -0.561 0.091 ----- RESID 138 (I): -2.148 -0.578 ----- 1.947 -5.044 0.409 RESID 139 (I): 2.633 -0.284 ----- -1.673 -0.115 -2.159 RESID 140 (H): -5.296 0.149 ----- -1.255 -1.446 -0.301 RESID 141 (F): -0.184 -0.414 ----- 1.296 1.129 1.914 RESID 142 (G): 5.072 ----- ----- 0.188 ----- -0.073 RESID 143 (S): -3.675 -0.058 ----- -0.207 0.296 -1.191 RESID 144 (D): 2.970 0.025 ----- -0.417 -0.151 0.071 RESID 145 (Y): -1.380 0.088 ----- -0.117 -0.545 0.240 RESID 146 (E): 1.526 -0.378 ----- 0.157 0.906 -0.447 RESID 147 (D): -1.412 0.128 ----- 1.301 -1.098 0.632 RESID 148 (R): 0.432 -0.016 ----- 0.827 0.189 -0.504 RESID 149 (Y): 0.797 -0.235 ----- 0.268 -0.286 0.489 RESID 150 (Y): 1.525 -0.117 ----- 1.678 -0.328 0.849 RESID 151 (R): -0.812 0.131 ----- 1.318 -0.049 -0.370 RESID 152 (E): 0.371 -0.017 ----- -0.293 -0.022 0.275 RESID 153 (N): -2.129 -0.036 ----- 0.293 2.642 0.105 RESID 154 (M): 2.724 -0.394 ----- 1.203 -0.757 0.386 RESID 155 (H): -0.007 -0.260 ----- -0.136 -2.447 0.904 RESID 156 (R): 0.943 -0.240 ----- -0.633 -0.198 -0.184 RESID 157 (Y): 2.177 0.253 ----- -1.828 -2.194 0.290 RESID 158 (P): ----- -0.283 ----- 1.184 -0.541 ----- RESID 159 (N): -0.795 -0.123 ----- -2.394 -1.949 -0.426 RESID 160 (Q): -0.987 0.014 ----- 0.129 2.554 -0.381 RESID 161 (V): 1.334 0.411 ----- -0.173 -0.955 0.555 RESID 162 (Y): 2.705 0.060 ----- 1.093 1.794 0.293 RESID 163 (Y): -7.824 ----- ----- 0.846 -1.269 -0.629 RESID 164 (R): 0.377 -0.304 ----- 0.566 -0.657 -0.394 RESID 165 (P): ----- -0.291 ----- -0.035 2.119 ----- RESID 166 (M): -1.312 ----- ----- ----- ----- 0.420 RESID 170 (S): ----- 0.129 ----- 0.761 -0.512 ----- RESID 171 (N): ----- -0.052 ----- -0.533 0.001 ----- RESID 172 (Q): 1.405 ----- ----- 2.277 -0.911 -0.077 RESID 173 (N): -2.436 -0.228 ----- 0.035 -0.556 -0.136 RESID 174 (N): 0.575 ----- ----- -0.534 ----- -0.091 RESID 175 (F): ----- ----- ----- -0.479 0.019 ----- RESID 176 (V): 1.482 0.032 ----- 1.181 0.347 0.775 RESID 177 (H): -0.658 -0.023 ----- 0.043 -1.446 0.354 RESID 178 (D): -2.224 0.118 ----- -0.429 0.184 -0.393 RESID 179 (C): 2.862 -0.035 ----- -2.111 14.745 0.431 RESID 180 (V): 2.198 0.109 ----- -1.232 0.653 1.531 RESID 181 (N): -1.973 -0.137 ----- 0.231 0.561 -0.231 RESID 182 (I): -0.355 -0.055 ----- -1.894 0.052 0.604 RESID 183 (T): 1.188 -0.023 ----- 1.544 0.050 -0.260 RESID 184 (I): -1.256 -0.010 ----- 1.213 -0.106 -0.236 RESID 185 (K): 2.148 ----- ----- 1.778 0.794 -0.059 RESID 186 (Q): -2.956 0.155 ----- -1.173 -0.029 0.139 RESID 187 (H): -0.132 0.319 ----- -1.420 0.638 0.066 RESID 188 (T): -3.363 0.480 ----- -1.038 1.023 0.064 RESID 189 (V): 0.066 0.319 ----- -2.015 0.886 -0.372 RESID 190 (T): -0.909 0.249 ----- -2.849 0.921 0.478 RESID 191 (T): -4.281 0.224 ----- -3.050 0.318 -0.112 RESID 192 (T): -0.734 0.016 ----- -2.464 0.390 -0.262 RESID 193 (T): -1.960 0.032 ----- -1.593 0.342 -0.307 RESID 194 (K): 0.395 -0.010 ----- 1.520 0.184 0.103 RESID 195 (G): 1.599 ----- ----- -0.005 ----- 0.368 RESID 196 (E): -0.535 -0.274 ----- 0.294 -1.017 -0.154 RESID 197 (N): -2.553 -0.304 ----- -0.219 0.731 -0.251 RESID 198 (F): 0.426 0.129 ----- 1.571 -0.591 0.549 RESID 199 (T): 3.501 -0.008 ----- -0.026 1.010 -0.208 RESID 200 (E): -0.320 -0.206 ----- 0.108 -0.780 0.062 RESID 201 (T): 0.757 -0.370 ----- 0.763 0.565 -0.183 RESID 202 (D): -3.465 -0.213 ----- -0.024 1.060 -0.569 RESID 203 (V): -1.043 -0.243 ----- 1.521 -0.430 0.431 RESID 204 (K): -0.357 -0.027 ----- 0.794 0.141 0.037 RESID 205 (M): -0.080 -0.088 ----- 2.451 0.676 -0.115 RESID 206 (M): 1.571 -0.282 ----- 1.229 1.500 0.805 RESID 207 (E): -1.608 -0.215 ----- 1.392 -1.208 0.044 RESID 208 (R): -2.252 0.072 ----- -0.209 0.197 -0.485 RESID 209 (M): 3.051 -0.322 ----- 0.467 -0.521 0.519 RESID 210 (V): 3.573 -0.037 ----- 0.594 1.143 2.000 RESID 211 (E): -0.032 -0.354 ----- 1.675 -0.717 0.353 RESID 212 (Q): -3.280 -0.086 ----- 1.257 -0.622 -0.613 RESID 213 (M): -1.799 0.026 ----- 0.531 -0.269 -0.392 RESID 214 (C): 1.397 0.201 ----- -2.674 16.002 1.569 RESID 215 (I): 3.231 -0.107 ----- 0.347 0.069 0.454 RESID 216 (T): 2.665 0.031 ----- 0.638 1.049 -0.393 RESID 217 (Q): 0.174 -0.311 ----- -0.077 0.379 0.806 RESID 218 (Y): 3.219 0.308 ----- 0.741 -0.085 0.587 RESID 219 (E): 0.748 -0.277 ----- -0.219 -0.942 0.181 RESID 220 (R): 0.401 -0.118 ----- -0.310 0.105 -0.304 RESID 221 (E): -0.656 -0.125 ----- -1.140 0.734 0.270 RESID 222 (S): 0.925 -0.342 ----- -0.217 -0.380 0.092 RESID 223 (Q): 1.387 -0.216 ----- 0.089 -0.405 -0.095 RESID 224 (A): -1.132 -0.068 ----- -0.019 0.332 -0.825 RESID 225 (Y): 1.281 -0.103 ----- -0.139 0.135 0.116 RESID 226 (Y): 3.530 0.156 ----- -0.264 1.616 0.361 RESID 227 (Q): 1.564 0.104 ----- -1.609 0.532 -0.841 RESID 228 (R): 3.776 -0.171 ----- 1.274 0.059 -0.089 RESID 229 (G): 0.079 ----- ----- 1.097 ----- 0.850 RESID 230 (S): -1.394 0.248 ----- -1.276 0.846 0.406 DATA CS_STAT_INFO N RMS: 2.367 ppm Count: 101 Average Difference: 0.064 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 108 Average Difference: 0.048 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 106 Average Difference: -0.059 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 2.463 ppm Count: 96 Average Difference: -0.360 +/- 2.450 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 101 Average Difference: -0.105 +/- 0.606 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 124.496 -4.872 RESID 121 (V): HA 4.111 4.111 4.194 -0.083 RESID 121 (V): CA 62.163 62.163 62.317 -0.154 RESID 121 (V): CB 32.473 32.473 32.470 0.003 RESID 121 (V): H 8.091 8.091 8.405 -0.314 RESID 122 (V): N 124.582 124.582 128.489 -3.907 RESID 122 (V): HA 4.070 4.070 4.167 -0.097 RESID 122 (V): CA 62.427 62.427 62.852 -0.425 RESID 122 (V): CB 32.655 32.655 31.875 0.780 RESID 122 (V): H 8.224 8.224 8.538 -0.314 RESID 123 (G): N 113.420 113.420 115.178 -1.758 RESID 123 (G): CA 45.376 45.376 44.929 0.447 RESID 123 (G): H 8.528 8.528 8.939 -0.411 RESID 124 (G): N 108.438 108.438 108.020 0.418 RESID 124 (G): CA 45.342 45.342 44.730 0.612 RESID 124 (G): H 8.228 8.228 8.158 0.070 RESID 125 (L): N 121.917 121.917 120.898 1.019 RESID 125 (L): HA 4.344 4.344 4.823 -0.479 RESID 125 (L): CA 54.900 54.900 53.461 1.439 RESID 125 (L): CB 42.609 42.609 43.053 -0.444 RESID 125 (L): H 8.171 8.171 7.955 0.216 RESID 126 (G): N 109.965 109.965 108.876 1.089 RESID 126 (G): CA 46.197 46.197 45.355 0.842 RESID 126 (G): H 8.468 8.468 8.621 -0.153 RESID 127 (G): N 108.830 108.830 108.245 0.585 RESID 127 (G): CA 45.163 45.163 44.742 0.421 RESID 127 (G): H 8.282 8.282 7.765 0.517 RESID 128 (Y): N 117.667 117.667 120.837 -3.170 RESID 128 (Y): HA 4.468 4.468 4.988 -0.520 RESID 128 (Y): CA 58.046 58.046 56.461 1.585 RESID 128 (Y): CB 40.257 40.257 41.843 -1.587 RESID 128 (Y): H 7.700 7.700 8.017 -0.317 RESID 129 (M): N 120.799 120.799 121.804 -1.005 RESID 129 (M): HA 4.501 4.501 4.667 -0.166 RESID 129 (M): CA 53.699 53.699 53.535 0.164 RESID 129 (M): CB 34.459 34.459 34.743 -0.284 RESID 129 (M): H 8.984 8.984 8.956 0.028 RESID 130 (L): N 121.559 121.559 126.237 -4.678 RESID 130 (L): HA 4.460 4.460 4.883 -0.423 RESID 130 (L): CA 53.104 53.104 54.388 -1.284 RESID 130 (L): CB 43.706 43.706 42.582 1.124 RESID 130 (L): H 8.037 8.037 8.675 -0.638 RESID 131 (G): N 114.981 114.981 113.527 1.454 RESID 131 (G): CA 44.810 44.810 46.150 -1.340 RESID 131 (G): H 9.293 9.293 8.361 0.932 RESID 132 (S): N 113.682 113.682 121.406 -7.724 RESID 132 (S): HA 4.391 4.391 4.250 0.141 RESID 132 (S): CA 58.520 58.520 59.361 -0.841 RESID 132 (S): CB 64.166 64.166 62.034 2.132 RESID 132 (S): H 8.348 8.348 8.432 -0.084 RESID 133 (A): N 125.770 125.770 128.244 -2.474 RESID 133 (A): HA 4.384 4.384 5.182 -0.798 RESID 133 (A): CA 52.931 52.931 50.569 2.362 RESID 133 (A): CB 18.465 18.465 21.778 -3.313 RESID 133 (A): H 8.755 8.755 7.953 0.802 RESID 134 (M): N 120.750 120.750 117.898 2.852 RESID 134 (M): HA 4.734 4.734 4.760 -0.026 RESID 134 (M): CA 53.845 53.845 53.912 -0.067 RESID 134 (M): CB 37.222 37.222 36.213 1.009 RESID 134 (M): H 8.676 8.676 8.006 0.670 RESID 135 (S): N 116.137 116.137 119.045 -2.908 RESID 135 (S): HA 4.309 4.309 4.559 -0.250 RESID 135 (S): CA 59.074 59.074 59.439 -0.365 RESID 135 (S): CB 63.575 63.575 63.744 -0.169 RESID 135 (S): H 8.416 8.416 8.496 -0.080 RESID 136 (R): N 126.711 126.711 122.142 4.569 RESID 136 (R): CA 54.895 54.895 53.938 0.957 RESID 136 (R): H 8.580 8.580 8.008 0.572 RESID 137 (P): HA 4.413 4.413 4.537 -0.124 RESID 137 (P): CA 62.145 62.145 62.297 -0.152 RESID 137 (P): CB 32.271 32.271 30.798 1.473 RESID 138 (I): N 122.330 122.330 121.650 0.680 RESID 138 (I): HA 4.139 4.139 3.960 0.179 RESID 138 (I): CA 60.892 60.892 60.853 0.039 RESID 138 (I): CB 36.300 36.300 38.027 -1.727 RESID 138 (I): H 8.670 8.670 7.543 1.127 RESID 139 (I): N 126.938 126.938 126.455 0.483 RESID 139 (I): HA 3.890 3.890 4.099 -0.209 RESID 139 (I): CA 58.520 58.520 60.210 -1.690 RESID 139 (I): CB 38.829 38.829 38.605 0.224 RESID 139 (I): H 6.219 6.219 7.973 -1.754 RESID 140 (H): N 121.930 121.930 126.295 -4.365 RESID 140 (H): HA 4.935 4.935 4.773 0.162 RESID 140 (H): CA 54.082 54.082 55.723 -1.641 RESID 140 (H): CB 29.585 29.585 31.928 -2.343 RESID 140 (H): H 8.180 8.180 8.418 -0.238 RESID 141 (F): N 124.229 124.229 125.056 -0.827 RESID 141 (F): HA 4.302 4.302 4.743 -0.441 RESID 141 (F): CA 59.367 59.367 58.527 0.840 RESID 141 (F): CB 41.594 41.594 40.542 1.052 RESID 141 (F): H 10.365 10.365 7.960 2.405 RESID 142 (G): N 108.824 108.824 103.604 5.220 RESID 142 (G): CA 45.714 45.714 45.480 0.234 RESID 142 (G): H 8.965 8.965 8.919 0.046 RESID 143 (S): N 111.850 111.850 115.155 -3.305 RESID 143 (S): HA 4.770 4.770 4.857 -0.087 RESID 143 (S): CA 56.657 56.657 56.580 0.077 RESID 143 (S): CB 66.165 66.165 65.871 0.294 RESID 143 (S): H 7.257 7.257 8.477 -1.220 RESID 144 (D): N 124.733 124.733 122.427 2.306 RESID 144 (D): HA 4.470 4.470 4.646 -0.176 RESID 144 (D): CA 57.549 57.549 57.449 0.100 RESID 144 (D): CB 40.505 40.505 40.795 -0.290 RESID 144 (D): H 9.003 9.003 8.946 0.057 RESID 145 (Y): N 118.819 118.819 121.274 -2.455 RESID 145 (Y): HA 4.168 4.168 4.088 0.080 RESID 145 (Y): CA 61.468 61.468 61.790 -0.322 RESID 145 (Y): CB 37.912 37.912 38.380 -0.468 RESID 145 (Y): H 8.534 8.534 8.278 0.256 RESID 146 (E): N 119.247 119.247 117.895 1.352 RESID 146 (E): HA 3.565 3.565 3.999 -0.434 RESID 146 (E): CA 59.808 59.808 59.758 0.050 RESID 146 (E): CB 30.059 30.059 29.159 0.900 RESID 146 (E): H 7.675 7.675 7.963 -0.288 RESID 147 (D): N 119.643 119.643 120.904 -1.261 RESID 147 (D): HA 4.646 4.646 4.570 0.076 RESID 147 (D): CA 58.503 58.503 57.854 0.649 RESID 147 (D): CB 40.171 40.171 40.907 -0.736 RESID 147 (D): H 8.200 8.200 7.549 0.651 RESID 148 (R): N 120.244 120.244 119.992 0.252 RESID 148 (R): HA 4.000 4.000 4.123 -0.123 RESID 148 (R): CA 59.636 59.636 59.372 0.264 RESID 148 (R): CB 30.059 30.059 30.530 -0.471 RESID 148 (R): H 8.178 8.178 8.470 -0.292 RESID 149 (Y): N 121.408 121.408 120.580 0.828 RESID 149 (Y): HA 3.803 3.803 4.051 -0.248 RESID 149 (Y): CA 62.247 62.247 61.651 0.596 RESID 149 (Y): CB 38.118 38.118 38.274 -0.156 RESID 149 (Y): H 8.283 8.283 8.243 0.040 RESID 150 (Y): N 120.797 120.797 119.436 1.361 RESID 150 (Y): HA 4.068 4.068 4.173 -0.105 RESID 150 (Y): CA 63.117 63.117 61.702 1.415 RESID 150 (Y): CB 38.257 38.257 38.708 -0.451 RESID 150 (Y): H 8.948 8.948 8.104 0.844 RESID 151 (R): N 118.057 118.057 117.088 0.969 RESID 151 (R): HA 3.909 3.909 3.638 0.271 RESID 151 (R): CA 60.050 60.050 58.598 1.452 RESID 151 (R): CB 29.901 29.901 30.228 -0.327 RESID 151 (R): H 7.976 7.976 7.752 0.224 RESID 152 (E): N 116.916 116.916 116.757 0.159 RESID 152 (E): HA 4.049 4.049 4.084 -0.035 RESID 152 (E): CA 58.125 58.125 58.376 -0.251 RESID 152 (E): CB 29.743 29.743 29.656 0.087 RESID 152 (E): H 8.162 8.162 8.041 0.121 RESID 153 (N): N 114.867 114.867 116.530 -1.663 RESID 153 (N): HA 4.231 4.231 4.454 -0.223 RESID 153 (N): CA 54.800 54.800 53.878 0.922 RESID 153 (N): CB 41.041 41.041 39.104 1.937 RESID 153 (N): H 7.602 7.602 7.338 0.264 RESID 154 (M): N 119.633 119.633 117.495 2.138 RESID 154 (M): HA 3.339 3.339 3.824 -0.485 RESID 154 (M): CA 59.333 59.333 58.645 0.688 RESID 154 (M): CB 30.533 30.533 31.433 -0.900 RESID 154 (M): H 8.105 8.105 7.774 0.331 RESID 155 (H): N 115.385 115.385 115.034 0.351 RESID 155 (H): HA 4.088 4.088 4.408 -0.320 RESID 155 (H): CA 57.809 57.809 57.649 0.160 RESID 155 (H): CB 27.373 27.373 29.596 -2.223 RESID 155 (H): H 8.026 8.026 7.681 0.345 RESID 156 (R): N 118.115 118.115 117.874 0.241 RESID 156 (R): HA 4.094 4.094 4.343 -0.249 RESID 156 (R): CA 56.183 56.183 56.628 -0.445 RESID 156 (R): CB 30.770 30.770 31.323 -0.553 RESID 156 (R): H 7.540 7.540 7.765 -0.225 RESID 157 (Y): N 121.930 121.930 119.162 2.768 RESID 157 (Y): HA 4.922 4.922 4.449 0.473 RESID 157 (Y): CA 52.388 52.388 53.920 -1.532 RESID 157 (Y): CB 35.150 35.150 37.004 -1.854 RESID 157 (Y): H 7.513 7.513 6.941 0.572 RESID 158 (P): HA 4.315 4.315 4.473 -0.158 RESID 158 (P): CA 63.737 63.737 62.702 1.035 RESID 158 (P): CB 32.388 32.388 32.914 -0.526 RESID 159 (N): N 114.595 114.595 115.251 -0.656 RESID 159 (N): HA 4.655 4.655 4.798 -0.143 RESID 159 (N): CA 51.711 51.711 53.081 -1.370 RESID 159 (N): CB 38.355 38.355 40.252 -1.897 RESID 159 (N): H 8.330 8.330 8.552 -0.222 RESID 160 (Q): N 113.853 113.853 113.816 0.037 RESID 160 (Q): HA 4.479 4.479 4.978 -0.499 RESID 160 (Q): CA 54.184 54.184 54.407 -0.223 RESID 160 (Q): CB 34.167 34.167 32.515 1.652 RESID 160 (Q): H 7.193 7.193 7.403 -0.210 RESID 161 (V): N 113.073 113.073 114.298 -1.225 RESID 161 (V): HA 4.872 4.872 4.353 0.519 RESID 161 (V): CA 58.974 58.974 59.688 -0.714 RESID 161 (V): CB 33.405 33.405 34.489 -1.084 RESID 161 (V): H 8.483 8.483 8.267 0.216 RESID 162 (Y): N 121.506 121.506 117.648 3.858 RESID 162 (Y): HA 5.497 5.497 5.586 -0.089 RESID 162 (Y): CA 57.041 57.041 55.867 1.174 RESID 162 (Y): CB 42.147 42.147 39.808 2.339 RESID 162 (Y): H 8.442 8.442 8.496 -0.054 RESID 163 (Y): N 111.147 111.147 118.138 -6.991 RESID 163 (Y): CA 56.213 56.213 55.277 0.936 RESID 163 (Y): CB 40.270 40.270 41.365 -1.095 RESID 163 (Y): H 8.533 8.533 9.062 -0.529 RESID 164 (R): N 121.055 121.055 120.599 0.456 RESID 164 (R): HA 4.592 4.592 5.108 -0.516 RESID 164 (R): CA 53.140 53.140 52.669 0.471 RESID 164 (R): CB 29.971 29.971 30.690 -0.719 RESID 164 (R): H 7.999 7.999 9.165 -1.166 RESID 165 (P): HA 4.490 4.490 4.583 -0.093 RESID 165 (P): CA 63.264 63.264 62.891 0.373 RESID 165 (P): CB 32.587 32.587 30.049 2.538 RESID 166 (M): N 120.703 120.703 122.110 -1.407 RESID 166 (M): H 8.846 8.846 8.207 0.639 RESID 170 (S): HA 4.557 4.557 4.582 -0.025 RESID 170 (S): CA 59.140 59.140 57.631 1.509 RESID 170 (S): CB 64.140 64.140 63.513 0.627 RESID 171 (N): HA 4.751 4.751 4.792 -0.041 RESID 171 (N): CA 52.388 52.388 53.291 -0.903 RESID 171 (N): CB 39.935 39.935 38.439 1.496 RESID 172 (Q): N 120.384 120.384 122.472 -2.088 RESID 172 (Q): CA 59.367 59.367 57.583 1.784 RESID 172 (Q): CB 29.065 29.065 30.740 -1.675 RESID 172 (Q): H 8.644 8.644 8.602 0.042 RESID 173 (N): N 116.790 116.790 118.441 -1.651 RESID 173 (N): HA 4.222 4.222 4.432 -0.210 RESID 173 (N): CA 56.650 56.650 56.050 0.600 RESID 173 (N): CB 37.912 37.912 37.471 0.441 RESID 173 (N): H 8.343 8.343 8.843 -0.500 RESID 174 (N): N 118.443 118.443 119.262 -0.819 RESID 174 (N): CA 56.013 56.013 56.091 -0.078 RESID 174 (N): H 8.573 8.573 8.412 0.161 RESID 175 (F): CA 60.988 60.988 60.433 0.555 RESID 175 (F): CB 39.335 39.335 39.367 -0.032 RESID 176 (V): N 120.397 120.397 115.582 4.815 RESID 176 (V): HA 3.482 3.482 3.590 -0.108 RESID 176 (V): CA 67.760 67.760 66.036 1.724 RESID 176 (V): CB 32.042 32.042 31.248 0.794 RESID 176 (V): H 8.872 8.872 8.081 0.791 RESID 177 (H): N 116.896 116.896 118.220 -1.324 RESID 177 (H): HA 4.267 4.267 4.273 -0.006 RESID 177 (H): CA 59.401 59.401 60.545 -1.145 RESID 177 (H): CB 28.400 28.400 29.796 -1.396 RESID 177 (H): H 8.325 8.325 7.680 0.645 RESID 178 (D): N 118.617 118.617 120.664 -2.047 RESID 178 (D): HA 4.507 4.507 4.511 -0.004 RESID 178 (D): CA 57.373 57.373 56.825 0.548 RESID 178 (D): CB 41.219 41.219 40.648 0.571 RESID 178 (D): H 7.690 7.690 7.714 -0.024 RESID 179 (C): N 119.193 119.193 118.864 0.329 RESID 179 (C): HA 4.714 4.714 4.417 0.297 RESID 179 (C): CA 58.690 58.690 62.304 -3.614 RESID 179 (C): CB 40.804 40.804 25.917 14.887 RESID 179 (C): H 8.014 8.014 7.634 0.380 RESID 180 (V): N 124.999 124.999 120.938 4.061 RESID 180 (V): HA 3.616 3.616 3.585 0.031 RESID 180 (V): CA 66.078 66.078 66.737 -0.659 RESID 180 (V): CB 31.912 31.912 31.051 0.861 RESID 180 (V): H 9.061 9.061 8.066 0.995 RESID 181 (N): N 116.182 116.182 118.067 -1.885 RESID 181 (N): HA 4.280 4.280 4.366 -0.086 RESID 181 (N): CA 56.556 56.556 56.399 0.157 RESID 181 (N): CB 38.908 38.908 38.437 0.471 RESID 181 (N): H 7.596 7.596 8.174 -0.578 RESID 182 (I): N 118.815 118.815 119.321 -0.506 RESID 182 (I): HA 3.714 3.714 3.629 0.085 RESID 182 (I): CA 62.304 62.304 64.422 -2.118 RESID 182 (I): CB 36.703 36.703 36.091 0.612 RESID 182 (I): H 8.678 8.678 8.556 0.122 RESID 183 (T): N 118.111 118.111 115.874 2.237 RESID 183 (T): HA 4.023 4.023 4.117 -0.094 RESID 183 (T): CA 68.647 68.647 66.086 2.561 RESID 183 (T): CB 68.680 68.680 68.840 -0.160 RESID 183 (T): H 8.106 8.106 7.498 0.608 RESID 184 (I): N 120.492 120.492 122.670 -2.178 RESID 184 (I): HA 3.664 3.664 3.729 -0.065 RESID 184 (I): CA 65.418 65.418 64.337 1.081 RESID 184 (I): CB 36.531 36.531 36.566 -0.035 RESID 184 (I): H 8.430 8.430 8.540 -0.110 RESID 185 (K): N 123.000 123.000 121.105 1.895 RESID 185 (K): CA 60.147 60.147 59.796 0.351 RESID 185 (K): CB 32.429 32.429 32.284 0.145 RESID 185 (K): H 8.008 8.008 8.388 -0.380 RESID 186 (Q): N 116.514 116.514 118.422 -1.908 RESID 186 (Q): HA 3.995 3.995 3.940 0.055 RESID 186 (Q): CA 57.741 57.741 58.653 -0.912 RESID 186 (Q): CB 28.187 28.187 28.339 -0.152 RESID 186 (Q): H 8.353 8.353 7.969 0.384 RESID 187 (H): N 117.714 117.714 118.681 -0.967 RESID 187 (H): HA 4.593 4.593 4.283 0.310 RESID 187 (H): CA 58.904 58.904 60.678 -1.774 RESID 187 (H): CB 31.026 31.026 30.500 0.526 RESID 187 (H): H 8.131 8.131 8.315 -0.184 RESID 188 (T): N 112.803 112.803 115.258 -2.455 RESID 188 (T): HA 4.179 4.179 3.958 0.221 RESID 188 (T): CA 65.160 65.160 66.565 -1.405 RESID 188 (T): CB 69.167 69.167 68.208 0.959 RESID 188 (T): H 8.208 8.208 8.020 0.188 RESID 189 (V): N 122.231 122.231 122.235 -0.004 RESID 189 (V): HA 3.983 3.983 3.688 0.295 RESID 189 (V): CA 65.189 65.189 66.416 -1.227 RESID 189 (V): CB 31.981 31.981 31.312 0.669 RESID 189 (V): H 7.961 7.961 7.488 0.473 RESID 190 (T): N 115.336 115.336 115.750 -0.414 RESID 190 (T): HA 4.206 4.206 4.117 0.089 RESID 190 (T): CA 64.314 64.314 66.565 -2.251 RESID 190 (T): CB 69.159 69.159 68.434 0.725 RESID 190 (T): H 8.064 8.064 7.637 0.427 RESID 191 (T): N 114.576 114.576 118.161 -3.585 RESID 191 (T): HA 4.170 4.170 4.047 0.123 RESID 191 (T): CA 64.189 64.189 66.982 -2.793 RESID 191 (T): CB 69.009 69.009 68.836 0.173 RESID 191 (T): H 7.996 7.996 8.175 -0.179 RESID 192 (T): N 116.916 116.916 116.986 -0.070 RESID 192 (T): HA 4.359 4.359 4.372 -0.013 RESID 192 (T): CA 64.201 64.201 66.377 -2.176 RESID 192 (T): CB 69.159 69.159 68.650 0.509 RESID 192 (T): H 8.139 8.139 8.290 -0.151 RESID 193 (T): N 115.788 115.788 117.478 -1.690 RESID 193 (T): HA 4.217 4.217 4.187 0.030 RESID 193 (T): CA 63.839 63.839 65.281 -1.442 RESID 193 (T): CB 69.002 69.002 68.646 0.356 RESID 193 (T): H 7.843 7.843 7.469 0.374 RESID 194 (K): N 120.872 120.872 119.847 1.025 RESID 194 (K): HA 4.339 4.339 4.364 -0.025 RESID 194 (K): CA 56.454 56.454 55.851 0.603 RESID 194 (K): CB 32.636 32.636 32.480 0.156 RESID 194 (K): H 7.739 7.739 7.411 0.328 RESID 195 (G): N 108.815 108.815 108.063 0.752 RESID 195 (G): CA 45.511 45.511 45.434 0.077 RESID 195 (G): H 8.041 8.041 7.805 0.236 RESID 196 (E): N 120.018 120.018 120.890 -0.872 RESID 196 (E): HA 4.209 4.209 4.404 -0.195 RESID 196 (E): CA 55.742 55.742 55.766 -0.024 RESID 196 (E): CB 30.673 30.673 31.804 -1.131 RESID 196 (E): H 7.605 7.605 7.713 -0.108 RESID 197 (N): N 119.624 119.624 120.684 -1.060 RESID 197 (N): HA 4.621 4.621 4.622 -0.001 RESID 197 (N): CA 52.828 52.828 52.573 0.255 RESID 197 (N): CB 40.491 40.491 39.020 1.471 RESID 197 (N): H 8.389 8.389 8.558 -0.169 RESID 198 (F): N 121.886 121.886 121.651 0.235 RESID 198 (F): HA 5.266 5.266 5.025 0.241 RESID 198 (F): CA 56.827 56.827 56.027 0.800 RESID 198 (F): CB 40.098 40.098 39.715 0.383 RESID 198 (F): H 8.604 8.604 7.661 0.943 RESID 199 (T): N 116.137 116.137 112.247 3.890 RESID 199 (T): HA 4.604 4.604 4.700 -0.096 RESID 199 (T): CA 60.455 60.455 60.545 -0.090 RESID 199 (T): CB 72.222 72.222 71.152 1.070 RESID 199 (T): H 9.532 9.532 9.623 -0.091 RESID 200 (E): N 119.964 119.964 120.372 -0.408 RESID 200 (E): HA 4.051 4.051 4.212 -0.161 RESID 200 (E): CA 59.877 59.877 60.078 -0.201 RESID 200 (E): CB 28.787 28.787 29.515 -0.728 RESID 200 (E): H 9.094 9.094 9.110 -0.016 RESID 201 (T): N 116.175 116.175 115.444 0.731 RESID 201 (T): HA 3.777 3.777 4.079 -0.302 RESID 201 (T): CA 66.979 66.979 66.356 0.623 RESID 201 (T): CB 68.609 68.609 67.915 0.694 RESID 201 (T): H 7.908 7.908 8.223 -0.315 RESID 202 (D): N 119.979 119.979 122.790 -2.811 RESID 202 (D): HA 4.606 4.606 4.722 -0.116 RESID 202 (D): CA 58.057 58.057 57.951 0.106 RESID 202 (D): CB 41.747 41.747 40.785 0.962 RESID 202 (D): H 7.440 7.440 7.816 -0.376 RESID 203 (V): N 119.217 119.217 119.739 -0.522 RESID 203 (V): HA 3.235 3.235 3.537 -0.301 RESID 203 (V): CA 67.951 67.951 66.105 1.846 RESID 203 (V): CB 31.269 31.269 30.995 0.274 RESID 203 (V): H 8.181 8.181 7.689 0.492 RESID 204 (K): N 119.368 119.368 120.267 -0.899 RESID 204 (K): HA 4.053 4.053 4.061 -0.008 RESID 204 (K): CA 59.526 59.526 59.555 -0.029 RESID 204 (K): CB 32.165 32.165 32.443 -0.278 RESID 204 (K): H 7.766 7.766 8.079 -0.313 RESID 205 (M): N 118.449 118.449 118.957 -0.508 RESID 205 (M): HA 4.212 4.212 4.287 -0.075 RESID 205 (M): CA 59.932 59.932 57.880 2.051 RESID 205 (M): CB 33.078 33.078 32.469 0.608 RESID 205 (M): H 8.208 8.208 8.269 -0.061 RESID 206 (M): N 118.457 118.457 116.711 1.746 RESID 206 (M): HA 3.628 3.628 3.811 -0.183 RESID 206 (M): CA 60.147 60.147 59.092 1.055 RESID 206 (M): CB 32.777 32.777 31.226 1.551 RESID 206 (M): H 8.731 8.731 8.274 0.457 RESID 207 (E): N 119.394 119.394 121.077 -1.683 RESID 207 (E): HA 3.672 3.672 3.897 -0.225 RESID 207 (E): CA 60.742 60.742 59.394 1.349 RESID 207 (E): CB 28.448 28.448 29.703 -1.255 RESID 207 (E): H 8.650 8.650 8.431 0.219 RESID 208 (R): N 117.131 117.131 119.886 -2.755 RESID 208 (R): HA 4.163 4.163 4.116 0.047 RESID 208 (R): CA 58.283 58.283 58.629 -0.346 RESID 208 (R): CB 30.101 30.101 29.931 0.170 RESID 208 (R): H 7.205 7.205 7.970 -0.765 RESID 209 (M): N 120.120 120.120 117.776 2.344 RESID 209 (M): HA 3.852 3.852 4.193 -0.341 RESID 209 (M): CA 59.571 59.571 59.169 0.402 RESID 209 (M): CB 32.042 32.042 32.526 -0.484 RESID 209 (M): H 8.377 8.377 8.126 0.251 RESID 210 (V): N 119.588 119.588 117.192 2.396 RESID 210 (V): HA 3.687 3.687 3.699 -0.012 RESID 210 (V): CA 66.016 66.016 65.535 0.481 RESID 210 (V): CB 31.497 31.497 30.741 0.756 RESID 210 (V): H 9.566 9.566 7.804 1.762 RESID 211 (E): N 121.174 121.174 121.307 -0.133 RESID 211 (E): HA 3.566 3.566 3.782 -0.216 RESID 211 (E): CA 61.072 61.072 59.818 1.254 RESID 211 (E): CB 28.921 28.921 29.471 -0.550 RESID 211 (E): H 7.856 7.856 8.254 -0.398 RESID 212 (Q): N 114.809 114.809 118.070 -3.261 RESID 212 (Q): HA 3.964 3.964 4.020 -0.056 RESID 212 (Q): CA 58.927 58.927 58.313 0.614 RESID 212 (Q): CB 27.583 27.583 28.351 -0.768 RESID 212 (Q): H 7.004 7.004 8.031 -1.027 RESID 213 (M): N 119.613 119.613 119.648 -0.035 RESID 213 (M): HA 4.146 4.146 3.970 0.176 RESID 213 (M): CA 59.842 59.842 59.688 0.154 RESID 213 (M): CB 31.911 31.911 32.396 -0.485 RESID 213 (M): H 8.015 8.015 8.374 -0.359 RESID 214 (C): N 119.258 119.258 118.166 1.092 RESID 214 (C): HA 4.259 4.259 4.092 0.167 RESID 214 (C): CA 60.011 60.011 62.939 -2.928 RESID 214 (C): CB 42.063 42.063 26.019 16.044 RESID 214 (C): H 9.279 9.279 7.706 1.573 RESID 215 (I): N 123.891 123.891 120.897 2.994 RESID 215 (I): HA 3.546 3.546 3.795 -0.249 RESID 215 (I): CA 66.428 66.428 65.245 1.183 RESID 215 (I): CB 37.814 37.814 37.717 0.097 RESID 215 (I): H 8.195 8.195 7.978 0.217 RESID 216 (T): N 118.815 118.815 116.293 2.522 RESID 216 (T): HA 3.918 3.918 3.863 0.055 RESID 216 (T): CA 67.400 67.400 66.772 0.628 RESID 216 (T): CB 69.608 69.608 68.381 1.227 RESID 216 (T): H 8.091 8.091 8.531 -0.440 RESID 217 (Q): N 122.330 122.330 121.555 0.775 RESID 217 (Q): HA 3.625 3.625 3.792 -0.167 RESID 217 (Q): CA 58.622 58.622 59.463 -0.841 RESID 217 (Q): CB 28.134 28.134 28.297 -0.163 RESID 217 (Q): H 8.742 8.742 8.005 0.737 RESID 218 (Y): N 121.548 121.548 118.346 3.202 RESID 218 (Y): HA 4.532 4.532 4.143 0.389 RESID 218 (Y): CA 61.976 61.976 61.087 0.889 RESID 218 (Y): CB 37.912 37.912 37.986 -0.074 RESID 218 (Y): H 8.565 8.565 7.624 0.941 RESID 219 (E): N 120.789 120.789 119.365 1.424 RESID 219 (E): HA 3.746 3.746 4.069 -0.323 RESID 219 (E): CA 59.356 59.356 59.140 0.216 RESID 219 (E): CB 28.324 28.324 28.975 -0.651 RESID 219 (E): H 8.273 8.273 7.657 0.616 RESID 220 (R): N 119.196 119.196 119.925 -0.729 RESID 220 (R): HA 3.960 3.960 3.955 0.005 RESID 220 (R): CA 59.266 59.266 59.574 -0.308 RESID 220 (R): CB 30.337 30.337 30.151 0.186 RESID 220 (R): H 7.953 7.953 8.466 -0.512 RESID 221 (E): N 118.869 118.869 119.035 -0.166 RESID 221 (E): HA 4.008 4.008 3.626 0.382 RESID 221 (E): CA 57.967 57.967 58.941 -0.974 RESID 221 (E): CB 29.708 29.708 28.783 0.925 RESID 221 (E): H 8.319 8.319 8.366 -0.047 RESID 222 (S): N 115.760 115.760 114.505 1.255 RESID 222 (S): HA 3.902 3.902 4.061 -0.159 RESID 222 (S): CA 61.231 61.231 61.412 -0.181 RESID 222 (S): CB 62.761 62.761 63.166 -0.405 RESID 222 (S): H 8.364 8.364 7.775 0.589 RESID 223 (Q): N 120.369 120.369 118.931 1.438 RESID 223 (Q): HA 4.099 4.099 4.245 -0.146 RESID 223 (Q): CA 58.114 58.114 57.980 0.134 RESID 223 (Q): CB 28.370 28.370 28.741 -0.371 RESID 223 (Q): H 7.604 7.604 7.727 -0.123 RESID 224 (A): N 120.824 120.824 121.617 -0.793 RESID 224 (A): HA 4.152 4.152 4.101 0.051 RESID 224 (A): CA 54.154 54.154 54.018 0.136 RESID 224 (A): CB 18.645 18.645 18.395 0.250 RESID 224 (A): H 7.505 7.505 7.804 -0.299 RESID 225 (Y): N 119.164 119.164 115.569 3.595 RESID 225 (Y): HA 4.172 4.172 4.207 -0.035 RESID 225 (Y): CA 60.252 60.252 58.535 1.717 RESID 225 (Y): CB 38.994 38.994 38.072 0.922 RESID 225 (Y): H 7.990 7.990 7.279 0.711 RESID 226 (Y): N 118.218 118.218 116.378 1.840 RESID 226 (Y): HA 4.355 4.355 4.705 -0.350 RESID 226 (Y): CA 59.120 59.120 56.450 2.671 RESID 226 (Y): CB 38.207 38.207 40.007 -1.800 RESID 226 (Y): H 7.897 7.897 7.148 0.749 RESID 227 (Q): N 119.608 119.608 121.040 -1.432 RESID 227 (Q): HA 4.213 4.213 4.468 -0.255 RESID 227 (Q): CA 56.350 56.350 55.686 0.664 RESID 227 (Q): CB 28.912 28.912 29.156 -0.244 RESID 227 (Q): H 7.847 7.847 8.651 -0.804 RESID 228 (R): N 120.799 120.799 125.187 -4.388 RESID 228 (R): HA 4.244 4.244 4.362 -0.118 RESID 228 (R): CA 56.793 56.793 55.749 1.044 RESID 228 (R): CB 30.731 30.731 30.554 0.177 RESID 228 (R): H 7.947 7.947 8.736 -0.789 RESID 229 (G): N 109.550 109.550 113.628 -4.078 RESID 229 (G): CA 45.296 45.296 45.029 0.267 RESID 229 (G): H 8.244 8.244 8.694 -0.450 RESID 230 (S): N 115.760 115.760 117.208 -1.448 RESID 230 (S): HA 4.471 4.471 4.729 -0.258 RESID 230 (S): CA 58.249 58.249 57.879 0.370 RESID 230 (S): CB 64.256 64.256 64.020 0.236 RESID 230 (S): H 8.117 8.117 7.981 0.136 N HA C CA CB H RESID 122 (V): -3.907 -0.097 ----- -0.425 0.780 -0.314 RESID 123 (G): -1.758 ----- ----- 0.447 ----- -0.411 RESID 124 (G): 0.418 ----- ----- 0.612 ----- 0.070 RESID 125 (L): 1.019 -0.479 ----- 1.439 -0.444 0.216 RESID 126 (G): 1.089 ----- ----- 0.842 ----- -0.153 RESID 127 (G): 0.585 ----- ----- 0.421 ----- 0.517 RESID 128 (Y): -3.170 -0.520 ----- 1.585 -1.587 -0.317 RESID 129 (M): -1.005 -0.166 ----- 0.164 -0.284 0.028 RESID 130 (L): -4.678 -0.423 ----- -1.284 1.124 -0.638 RESID 131 (G): 1.454 ----- ----- -1.340 ----- 0.932 RESID 132 (S): -7.724 0.141 ----- -0.841 2.132 -0.084 RESID 133 (A): -2.474 -0.798 ----- 2.362 -3.313 0.802 RESID 134 (M): 2.852 -0.026 ----- -0.067 1.009 0.670 RESID 135 (S): -2.908 -0.250 ----- -0.365 -0.169 -0.080 RESID 136 (R): 4.569 ----- ----- 0.957 ----- 0.572 RESID 137 (P): ----- -0.124 ----- -0.152 1.473 ----- RESID 138 (I): 0.680 0.179 ----- 0.039 -1.727 1.127 RESID 139 (I): 0.483 -0.209 ----- -1.690 0.224 -1.754 RESID 140 (H): -4.365 0.162 ----- -1.641 -2.343 -0.238 RESID 141 (F): -0.827 -0.441 ----- 0.840 1.052 2.405 RESID 142 (G): 5.220 ----- ----- 0.234 ----- 0.046 RESID 143 (S): -3.305 -0.087 ----- 0.077 0.294 -1.220 RESID 144 (D): 2.306 -0.176 ----- 0.100 -0.290 0.057 RESID 145 (Y): -2.455 0.080 ----- -0.322 -0.468 0.256 RESID 146 (E): 1.352 -0.434 ----- 0.050 0.900 -0.288 RESID 147 (D): -1.261 0.076 ----- 0.649 -0.736 0.651 RESID 148 (R): 0.252 -0.123 ----- 0.264 -0.471 -0.292 RESID 149 (Y): 0.828 -0.248 ----- 0.596 -0.156 0.040 RESID 150 (Y): 1.361 -0.105 ----- 1.415 -0.451 0.844 RESID 151 (R): 0.969 0.271 ----- 1.452 -0.327 0.224 RESID 152 (E): 0.159 -0.035 ----- -0.251 0.087 0.121 RESID 153 (N): -1.663 -0.223 ----- 0.922 1.937 0.264 RESID 154 (M): 2.138 -0.485 ----- 0.688 -0.900 0.331 RESID 155 (H): 0.351 -0.320 ----- 0.160 -2.223 0.345 RESID 156 (R): 0.241 -0.249 ----- -0.445 -0.553 -0.225 RESID 157 (Y): 2.768 0.473 ----- -1.532 -1.854 0.572 RESID 158 (P): ----- -0.158 ----- 1.035 -0.526 ----- RESID 159 (N): -0.656 -0.143 ----- -1.370 -1.897 -0.222 RESID 160 (Q): 0.037 -0.499 ----- -0.223 1.652 -0.210 RESID 161 (V): -1.225 0.519 ----- -0.714 -1.084 0.216 RESID 162 (Y): 3.858 -0.089 ----- 1.174 2.339 -0.054 RESID 163 (Y): -6.991 ----- ----- 0.936 -1.095 -0.529 RESID 164 (R): 0.456 -0.516 ----- 0.471 -0.719 -1.166 RESID 165 (P): ----- -0.093 ----- 0.373 2.538 ----- RESID 166 (M): -1.407 ----- ----- ----- ----- 0.639 RESID 170 (S): ----- -0.025 ----- 1.509 0.627 ----- RESID 171 (N): ----- -0.041 ----- -0.903 1.496 ----- RESID 172 (Q): -2.088 ----- ----- 1.784 -1.675 0.042 RESID 173 (N): -1.651 -0.210 ----- 0.600 0.441 -0.500 RESID 174 (N): -0.819 ----- ----- -0.078 ----- 0.161 RESID 175 (F): ----- ----- ----- 0.555 -0.032 ----- RESID 176 (V): 4.815 -0.108 ----- 1.724 0.794 0.791 RESID 177 (H): -1.324 -0.006 ----- -1.145 -1.396 0.645 RESID 178 (D): -2.047 -0.004 ----- 0.548 0.571 -0.024 RESID 179 (C): 0.329 0.297 ----- -3.614 14.887 0.380 RESID 180 (V): 4.061 0.031 ----- -0.659 0.861 0.995 RESID 181 (N): -1.885 -0.086 ----- 0.157 0.471 -0.578 RESID 182 (I): -0.506 0.085 ----- -2.118 0.612 0.122 RESID 183 (T): 2.237 -0.094 ----- 2.561 -0.160 0.608 RESID 184 (I): -2.178 -0.065 ----- 1.081 -0.035 -0.110 RESID 185 (K): 1.895 ----- ----- 0.351 0.145 -0.380 RESID 186 (Q): -1.908 0.055 ----- -0.912 -0.152 0.384 RESID 187 (H): -0.967 0.310 ----- -1.774 0.526 -0.184 RESID 188 (T): -2.455 0.221 ----- -1.405 0.959 0.188 RESID 189 (V): -0.004 0.295 ----- -1.227 0.669 0.473 RESID 190 (T): -0.414 0.089 ----- -2.251 0.725 0.427 RESID 191 (T): -3.585 0.123 ----- -2.793 0.173 -0.179 RESID 192 (T): -0.070 -0.013 ----- -2.176 0.509 -0.151 RESID 193 (T): -1.690 0.030 ----- -1.442 0.356 0.374 RESID 194 (K): 1.025 -0.025 ----- 0.603 0.156 0.328 RESID 195 (G): 0.752 ----- ----- 0.077 ----- 0.236 RESID 196 (E): -0.872 -0.195 ----- -0.024 -1.131 -0.108 RESID 197 (N): -1.060 -0.001 ----- 0.255 1.471 -0.169 RESID 198 (F): 0.235 0.241 ----- 0.800 0.383 0.943 RESID 199 (T): 3.890 -0.096 ----- -0.090 1.070 -0.091 RESID 200 (E): -0.408 -0.161 ----- -0.201 -0.728 -0.016 RESID 201 (T): 0.731 -0.302 ----- 0.623 0.694 -0.315 RESID 202 (D): -2.811 -0.116 ----- 0.106 0.962 -0.376 RESID 203 (V): -0.522 -0.301 ----- 1.846 0.274 0.492 RESID 204 (K): -0.899 -0.008 ----- -0.029 -0.278 -0.313 RESID 205 (M): -0.508 -0.075 ----- 2.051 0.608 -0.061 RESID 206 (M): 1.746 -0.183 ----- 1.055 1.551 0.457 RESID 207 (E): -1.683 -0.225 ----- 1.349 -1.255 0.219 RESID 208 (R): -2.755 0.047 ----- -0.346 0.170 -0.765 RESID 209 (M): 2.344 -0.341 ----- 0.402 -0.484 0.251 RESID 210 (V): 2.396 -0.012 ----- 0.481 0.756 1.762 RESID 211 (E): -0.133 -0.216 ----- 1.254 -0.550 -0.398 RESID 212 (Q): -3.261 -0.056 ----- 0.614 -0.768 -1.027 RESID 213 (M): -0.035 0.176 ----- 0.154 -0.485 -0.359 RESID 214 (C): 1.092 0.167 ----- -2.928 16.044 1.573 RESID 215 (I): 2.994 -0.249 ----- 1.183 0.097 0.217 RESID 216 (T): 2.522 0.055 ----- 0.628 1.227 -0.440 RESID 217 (Q): 0.775 -0.167 ----- -0.841 -0.163 0.737 RESID 218 (Y): 3.202 0.389 ----- 0.889 -0.074 0.941 RESID 219 (E): 1.424 -0.323 ----- 0.216 -0.651 0.616 RESID 220 (R): -0.729 0.005 ----- -0.308 0.186 -0.512 RESID 221 (E): -0.166 0.382 ----- -0.974 0.925 -0.047 RESID 222 (S): 1.255 -0.159 ----- -0.181 -0.405 0.589 RESID 223 (Q): 1.438 -0.146 ----- 0.134 -0.371 -0.123 RESID 224 (A): -0.793 0.051 ----- 0.136 0.250 -0.299 RESID 225 (Y): 3.595 -0.035 ----- 1.717 0.922 0.711 RESID 226 (Y): 1.840 -0.350 ----- 2.671 -1.800 0.749 RESID 227 (Q): -1.432 -0.255 ----- 0.664 -0.244 -0.804 RESID 228 (R): -4.388 -0.118 ----- 1.044 0.177 -0.789 RESID 229 (G): -4.078 ----- ----- 0.267 ----- -0.450 RESID 230 (S): -1.448 -0.258 ----- 0.370 0.236 0.136 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 101 Average Difference: 0.259 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 108 Average Difference: 0.079 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 106 Average Difference: -0.109 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 2.463 ppm Count: 96 Average Difference: -0.355 +/- 2.450 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 101 Average Difference: -0.103 +/- 0.612 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 126.090 -6.466 RESID 121 (V): HA 4.111 4.111 4.208 -0.097 RESID 121 (V): CA 62.163 62.163 62.158 0.005 RESID 121 (V): CB 32.473 32.473 31.458 1.015 RESID 121 (V): H 8.091 8.091 8.377 -0.286 RESID 122 (V): N 124.582 124.582 127.227 -2.645 RESID 122 (V): HA 4.070 4.070 4.166 -0.096 RESID 122 (V): CA 62.427 62.427 62.783 -0.356 RESID 122 (V): CB 32.655 32.655 31.514 1.141 RESID 122 (V): H 8.224 8.224 8.101 0.123 RESID 123 (G): N 113.420 113.420 116.446 -3.026 RESID 123 (G): CA 45.376 45.376 45.117 0.259 RESID 123 (G): H 8.528 8.528 8.508 0.020 RESID 124 (G): N 108.438 108.438 108.207 0.231 RESID 124 (G): CA 45.342 45.342 44.006 1.336 RESID 124 (G): H 8.228 8.228 7.893 0.335 RESID 125 (L): N 121.917 121.917 121.000 0.917 RESID 125 (L): HA 4.344 4.344 4.424 -0.080 RESID 125 (L): CA 54.900 54.900 54.247 0.653 RESID 125 (L): CB 42.609 42.609 42.416 0.193 RESID 125 (L): H 8.171 8.171 8.531 -0.360 RESID 126 (G): N 109.965 109.965 110.905 -0.940 RESID 126 (G): CA 46.197 46.197 45.659 0.538 RESID 126 (G): H 8.468 8.468 8.975 -0.507 RESID 127 (G): N 108.830 108.830 112.543 -3.713 RESID 127 (G): CA 45.163 45.163 44.587 0.576 RESID 127 (G): H 8.282 8.282 7.960 0.322 RESID 128 (Y): N 117.667 117.667 118.725 -1.058 RESID 128 (Y): HA 4.468 4.468 4.855 -0.387 RESID 128 (Y): CA 58.046 58.046 56.968 1.078 RESID 128 (Y): CB 40.257 40.257 40.922 -0.666 RESID 128 (Y): H 7.700 7.700 7.825 -0.125 RESID 129 (M): N 120.799 120.799 119.604 1.195 RESID 129 (M): HA 4.501 4.501 4.742 -0.241 RESID 129 (M): CA 53.699 53.699 54.136 -0.437 RESID 129 (M): CB 34.459 34.459 35.968 -1.509 RESID 129 (M): H 8.984 8.984 9.018 -0.034 RESID 130 (L): N 121.559 121.559 121.228 0.331 RESID 130 (L): HA 4.460 4.460 5.000 -0.540 RESID 130 (L): CA 53.104 53.104 53.309 -0.206 RESID 130 (L): CB 43.706 43.706 44.451 -0.745 RESID 130 (L): H 8.037 8.037 8.288 -0.251 RESID 131 (G): N 114.981 114.981 113.002 1.979 RESID 131 (G): CA 44.810 44.810 45.146 -0.336 RESID 131 (G): H 9.293 9.293 8.657 0.636 RESID 132 (S): N 113.682 113.682 115.133 -1.451 RESID 132 (S): HA 4.391 4.391 4.387 0.004 RESID 132 (S): CA 58.520 58.520 58.885 -0.365 RESID 132 (S): CB 64.166 64.166 63.145 1.021 RESID 132 (S): H 8.348 8.348 8.534 -0.186 RESID 133 (A): N 125.770 125.770 121.451 4.319 RESID 133 (A): HA 4.384 4.384 4.044 0.340 RESID 133 (A): CA 52.931 52.931 52.950 -0.019 RESID 133 (A): CB 18.465 18.465 18.295 0.170 RESID 133 (A): H 8.755 8.755 7.728 1.027 RESID 134 (M): N 120.750 120.750 118.820 1.930 RESID 134 (M): HA 4.734 4.734 4.781 -0.047 RESID 134 (M): CA 53.845 53.845 54.228 -0.383 RESID 134 (M): CB 37.222 37.222 35.889 1.333 RESID 134 (M): H 8.676 8.676 8.243 0.433 RESID 135 (S): N 116.137 116.137 118.092 -1.955 RESID 135 (S): HA 4.309 4.309 4.359 -0.050 RESID 135 (S): CA 59.074 59.074 60.114 -1.040 RESID 135 (S): CB 63.575 63.575 63.679 -0.104 RESID 135 (S): H 8.416 8.416 8.467 -0.051 RESID 136 (R): N 126.711 126.711 118.886 7.825 RESID 136 (R): CA 54.895 54.895 53.439 1.456 RESID 136 (R): H 8.580 8.580 7.765 0.815 RESID 137 (P): HA 4.413 4.413 4.564 -0.151 RESID 137 (P): CA 62.145 62.145 62.945 -0.800 RESID 137 (P): CB 32.271 32.271 31.824 0.447 RESID 138 (I): N 122.330 122.330 124.407 -2.077 RESID 138 (I): HA 4.139 4.139 4.556 -0.417 RESID 138 (I): CA 60.892 60.892 58.660 2.232 RESID 138 (I): CB 36.300 36.300 40.900 -4.599 RESID 138 (I): H 8.670 8.670 7.976 0.694 RESID 139 (I): N 126.938 126.938 125.860 1.078 RESID 139 (I): HA 3.890 3.890 4.186 -0.296 RESID 139 (I): CA 58.520 58.520 59.680 -1.160 RESID 139 (I): CB 38.829 38.829 39.282 -0.453 RESID 139 (I): H 6.219 6.219 8.584 -2.365 RESID 140 (H): N 121.930 121.930 126.635 -4.705 RESID 140 (H): HA 4.935 4.935 5.085 -0.150 RESID 140 (H): CA 54.082 54.082 55.292 -1.210 RESID 140 (H): CB 29.585 29.585 30.870 -1.285 RESID 140 (H): H 8.180 8.180 8.286 -0.105 RESID 141 (F): N 124.229 124.229 124.898 -0.669 RESID 141 (F): HA 4.302 4.302 4.548 -0.246 RESID 141 (F): CA 59.367 59.367 58.445 0.922 RESID 141 (F): CB 41.594 41.594 39.785 1.809 RESID 141 (F): H 10.365 10.365 9.183 1.182 RESID 142 (G): N 108.824 108.824 107.188 1.636 RESID 142 (G): CA 45.714 45.714 45.056 0.658 RESID 142 (G): H 8.965 8.965 7.778 1.187 RESID 143 (S): N 111.850 111.850 117.691 -5.841 RESID 143 (S): HA 4.770 4.770 4.659 0.111 RESID 143 (S): CA 56.657 56.657 56.833 -0.176 RESID 143 (S): CB 66.165 66.165 64.470 1.695 RESID 143 (S): H 7.257 7.257 7.910 -0.653 RESID 144 (D): N 124.733 124.733 127.015 -2.282 RESID 144 (D): HA 4.470 4.470 4.319 0.151 RESID 144 (D): CA 57.549 57.549 57.401 0.147 RESID 144 (D): CB 40.505 40.505 40.815 -0.310 RESID 144 (D): H 9.003 9.003 9.310 -0.307 RESID 145 (Y): N 118.819 118.819 119.821 -1.002 RESID 145 (Y): HA 4.168 4.168 4.214 -0.046 RESID 145 (Y): CA 61.468 61.468 61.673 -0.205 RESID 145 (Y): CB 37.912 37.912 38.504 -0.592 RESID 145 (Y): H 8.534 8.534 8.213 0.321 RESID 146 (E): N 119.247 119.247 119.004 0.243 RESID 146 (E): HA 3.565 3.565 4.082 -0.517 RESID 146 (E): CA 59.808 59.808 59.948 -0.140 RESID 146 (E): CB 30.059 30.059 29.296 0.763 RESID 146 (E): H 7.675 7.675 8.349 -0.674 RESID 147 (D): N 119.643 119.643 120.190 -0.547 RESID 147 (D): HA 4.646 4.646 4.717 -0.071 RESID 147 (D): CA 58.503 58.503 57.106 1.397 RESID 147 (D): CB 40.171 40.171 40.755 -0.584 RESID 147 (D): H 8.200 8.200 8.307 -0.107 RESID 148 (R): N 120.244 120.244 119.576 0.668 RESID 148 (R): HA 4.000 4.000 4.236 -0.236 RESID 148 (R): CA 59.636 59.636 58.749 0.887 RESID 148 (R): CB 30.059 30.059 30.800 -0.741 RESID 148 (R): H 8.178 8.178 8.038 0.140 RESID 149 (Y): N 121.408 121.408 120.919 0.489 RESID 149 (Y): HA 3.803 3.803 3.996 -0.193 RESID 149 (Y): CA 62.247 62.247 62.177 0.070 RESID 149 (Y): CB 38.118 38.118 38.271 -0.153 RESID 149 (Y): H 8.283 8.283 8.635 -0.352 RESID 150 (Y): N 120.797 120.797 119.362 1.435 RESID 150 (Y): HA 4.068 4.068 4.211 -0.143 RESID 150 (Y): CA 63.117 63.117 61.443 1.674 RESID 150 (Y): CB 38.257 38.257 38.435 -0.178 RESID 150 (Y): H 8.948 8.948 8.087 0.861 RESID 151 (R): N 118.057 118.057 119.833 -1.776 RESID 151 (R): HA 3.909 3.909 3.736 0.173 RESID 151 (R): CA 60.050 60.050 58.230 1.820 RESID 151 (R): CB 29.901 29.901 29.602 0.299 RESID 151 (R): H 7.976 7.976 7.880 0.096 RESID 152 (E): N 116.916 116.916 116.624 0.292 RESID 152 (E): HA 4.049 4.049 4.025 0.024 RESID 152 (E): CA 58.125 58.125 58.383 -0.258 RESID 152 (E): CB 29.743 29.743 29.900 -0.157 RESID 152 (E): H 8.162 8.162 7.770 0.392 RESID 153 (N): N 114.867 114.867 118.371 -3.504 RESID 153 (N): HA 4.231 4.231 4.360 -0.129 RESID 153 (N): CA 54.800 54.800 55.185 -0.385 RESID 153 (N): CB 41.041 41.041 38.703 2.338 RESID 153 (N): H 7.602 7.602 7.985 -0.383 RESID 154 (M): N 119.633 119.633 118.082 1.551 RESID 154 (M): HA 3.339 3.339 3.924 -0.585 RESID 154 (M): CA 59.333 59.333 58.884 0.449 RESID 154 (M): CB 30.533 30.533 31.204 -0.671 RESID 154 (M): H 8.105 8.105 7.844 0.261 RESID 155 (H): N 115.385 115.385 117.101 -1.716 RESID 155 (H): HA 4.088 4.088 4.278 -0.190 RESID 155 (H): CA 57.809 57.809 57.827 -0.018 RESID 155 (H): CB 27.373 27.373 29.442 -2.069 RESID 155 (H): H 8.026 8.026 7.001 1.025 RESID 156 (R): N 118.115 118.115 116.327 1.788 RESID 156 (R): HA 4.094 4.094 4.346 -0.252 RESID 156 (R): CA 56.183 56.183 56.732 -0.549 RESID 156 (R): CB 30.770 30.770 30.829 -0.059 RESID 156 (R): H 7.540 7.540 7.575 -0.035 RESID 157 (Y): N 121.930 121.930 119.085 2.845 RESID 157 (Y): HA 4.922 4.922 4.865 0.057 RESID 157 (Y): CA 52.388 52.388 54.409 -2.021 RESID 157 (Y): CB 35.150 35.150 37.563 -2.413 RESID 157 (Y): H 7.513 7.513 7.479 0.034 RESID 158 (P): HA 4.315 4.315 4.580 -0.265 RESID 158 (P): CA 63.737 63.737 62.276 1.461 RESID 158 (P): CB 32.388 32.388 33.030 -0.642 RESID 159 (N): N 114.595 114.595 115.988 -1.393 RESID 159 (N): HA 4.655 4.655 4.783 -0.128 RESID 159 (N): CA 51.711 51.711 52.271 -0.560 RESID 159 (N): CB 38.355 38.355 39.737 -1.382 RESID 159 (N): H 8.330 8.330 8.721 -0.391 RESID 160 (Q): N 113.853 113.853 114.616 -0.763 RESID 160 (Q): HA 4.479 4.479 4.751 -0.272 RESID 160 (Q): CA 54.184 54.184 54.306 -0.122 RESID 160 (Q): CB 34.167 34.167 32.279 1.888 RESID 160 (Q): H 7.193 7.193 7.411 -0.218 RESID 161 (V): N 113.073 113.073 112.913 0.160 RESID 161 (V): HA 4.872 4.872 4.175 0.697 RESID 161 (V): CA 58.974 58.974 60.023 -1.049 RESID 161 (V): CB 33.405 33.405 34.542 -1.137 RESID 161 (V): H 8.483 8.483 7.886 0.597 RESID 162 (Y): N 121.506 121.506 117.273 4.233 RESID 162 (Y): HA 5.497 5.497 5.620 -0.123 RESID 162 (Y): CA 57.041 57.041 55.577 1.464 RESID 162 (Y): CB 42.147 42.147 41.511 0.636 RESID 162 (Y): H 8.442 8.442 7.962 0.480 RESID 163 (Y): N 111.147 111.147 115.422 -4.275 RESID 163 (Y): CA 56.213 56.213 55.975 0.238 RESID 163 (Y): CB 40.270 40.270 41.776 -1.506 RESID 163 (Y): H 8.533 8.533 9.107 -0.574 RESID 164 (R): N 121.055 121.055 119.284 1.771 RESID 164 (R): HA 4.592 4.592 4.945 -0.353 RESID 164 (R): CA 53.140 53.140 52.842 0.298 RESID 164 (R): CB 29.971 29.971 32.051 -2.080 RESID 164 (R): H 7.999 7.999 8.377 -0.378 RESID 165 (P): HA 4.490 4.490 4.652 -0.162 RESID 165 (P): CA 63.264 63.264 63.121 0.143 RESID 165 (P): CB 32.587 32.587 31.738 0.849 RESID 166 (M): N 120.703 120.703 123.466 -2.763 RESID 166 (M): H 8.846 8.846 8.546 0.300 RESID 170 (S): HA 4.557 4.557 4.536 0.021 RESID 170 (S): CA 59.140 59.140 58.583 0.557 RESID 170 (S): CB 64.140 64.140 61.907 2.233 RESID 171 (N): HA 4.751 4.751 4.827 -0.076 RESID 171 (N): CA 52.388 52.388 53.094 -0.706 RESID 171 (N): CB 39.935 39.935 40.531 -0.595 RESID 172 (Q): N 120.384 120.384 123.838 -3.454 RESID 172 (Q): CA 59.367 59.367 59.093 0.274 RESID 172 (Q): CB 29.065 29.065 28.412 0.653 RESID 172 (Q): H 8.644 8.644 8.770 -0.126 RESID 173 (N): N 116.790 116.790 118.526 -1.736 RESID 173 (N): HA 4.222 4.222 4.574 -0.352 RESID 173 (N): CA 56.650 56.650 55.855 0.795 RESID 173 (N): CB 37.912 37.912 38.544 -0.632 RESID 173 (N): H 8.343 8.343 8.894 -0.551 RESID 174 (N): N 118.443 118.443 119.156 -0.713 RESID 174 (N): CA 56.013 56.013 55.655 0.358 RESID 174 (N): H 8.573 8.573 7.851 0.722 RESID 175 (F): CA 60.988 60.988 61.732 -0.744 RESID 175 (F): CB 39.335 39.335 39.121 0.214 RESID 176 (V): N 120.397 120.397 118.641 1.756 RESID 176 (V): HA 3.482 3.482 3.437 0.045 RESID 176 (V): CA 67.760 67.760 66.323 1.437 RESID 176 (V): CB 32.042 32.042 31.175 0.867 RESID 176 (V): H 8.872 8.872 7.750 1.122 RESID 177 (H): N 116.896 116.896 117.947 -1.051 RESID 177 (H): HA 4.267 4.267 4.282 -0.015 RESID 177 (H): CA 59.401 59.401 60.228 -0.827 RESID 177 (H): CB 28.400 28.400 29.601 -1.201 RESID 177 (H): H 8.325 8.325 7.579 0.746 RESID 178 (D): N 118.617 118.617 121.304 -2.687 RESID 178 (D): HA 4.507 4.507 4.392 0.115 RESID 178 (D): CA 57.373 57.373 58.077 -0.704 RESID 178 (D): CB 41.219 41.219 40.810 0.409 RESID 178 (D): H 7.690 7.690 8.184 -0.494 RESID 179 (C): N 119.193 119.193 117.637 1.556 RESID 179 (C): HA 4.714 4.714 4.683 0.031 RESID 179 (C): CA 58.690 58.690 62.198 -3.508 RESID 179 (C): CB 40.804 40.804 25.911 14.893 RESID 179 (C): H 8.014 8.014 7.556 0.458 RESID 180 (V): N 124.999 124.999 121.370 3.629 RESID 180 (V): HA 3.616 3.616 3.624 -0.008 RESID 180 (V): CA 66.078 66.078 66.543 -0.465 RESID 180 (V): CB 31.912 31.912 31.057 0.855 RESID 180 (V): H 9.061 9.061 7.477 1.584 RESID 181 (N): N 116.182 116.182 118.891 -2.709 RESID 181 (N): HA 4.280 4.280 4.427 -0.147 RESID 181 (N): CA 56.556 56.556 56.687 -0.131 RESID 181 (N): CB 38.908 38.908 38.364 0.544 RESID 181 (N): H 7.596 7.596 8.609 -1.013 RESID 182 (I): N 118.815 118.815 119.499 -0.684 RESID 182 (I): HA 3.714 3.714 3.856 -0.142 RESID 182 (I): CA 62.304 62.304 64.087 -1.783 RESID 182 (I): CB 36.703 36.703 37.080 -0.377 RESID 182 (I): H 8.678 8.678 7.973 0.705 RESID 183 (T): N 118.111 118.111 117.134 0.977 RESID 183 (T): HA 4.023 4.023 4.167 -0.144 RESID 183 (T): CA 68.647 68.647 67.066 1.581 RESID 183 (T): CB 68.680 68.680 68.644 0.036 RESID 183 (T): H 8.106 8.106 7.792 0.314 RESID 184 (I): N 120.492 120.492 121.022 -0.530 RESID 184 (I): HA 3.664 3.664 3.781 -0.117 RESID 184 (I): CA 65.418 65.418 63.999 1.419 RESID 184 (I): CB 36.531 36.531 36.695 -0.164 RESID 184 (I): H 8.430 8.430 8.717 -0.287 RESID 185 (K): N 123.000 123.000 119.765 3.235 RESID 185 (K): CA 60.147 60.147 58.221 1.925 RESID 185 (K): CB 32.429 32.429 31.697 0.732 RESID 185 (K): H 8.008 8.008 7.503 0.504 RESID 186 (Q): N 116.514 116.514 119.966 -3.452 RESID 186 (Q): HA 3.995 3.995 3.917 0.078 RESID 186 (Q): CA 57.741 57.741 58.777 -1.036 RESID 186 (Q): CB 28.187 28.187 28.247 -0.060 RESID 186 (Q): H 8.353 8.353 8.011 0.342 RESID 187 (H): N 117.714 117.714 118.904 -1.190 RESID 187 (H): HA 4.593 4.593 4.190 0.403 RESID 187 (H): CA 58.904 58.904 60.410 -1.506 RESID 187 (H): CB 31.026 31.026 29.997 1.029 RESID 187 (H): H 8.131 8.131 8.041 0.090 RESID 188 (T): N 112.803 112.803 114.370 -1.567 RESID 188 (T): HA 4.179 4.179 3.465 0.714 RESID 188 (T): CA 65.160 65.160 65.702 -0.542 RESID 188 (T): CB 69.167 69.167 68.133 1.034 RESID 188 (T): H 8.208 8.208 7.586 0.622 RESID 189 (V): N 122.231 122.231 123.014 -0.783 RESID 189 (V): HA 3.983 3.983 3.689 0.294 RESID 189 (V): CA 65.189 65.189 66.810 -1.621 RESID 189 (V): CB 31.981 31.981 31.195 0.786 RESID 189 (V): H 7.961 7.961 8.050 -0.089 RESID 190 (T): N 115.336 115.336 116.667 -1.331 RESID 190 (T): HA 4.206 4.206 3.902 0.304 RESID 190 (T): CA 64.314 64.314 67.077 -2.763 RESID 190 (T): CB 69.159 69.159 68.616 0.543 RESID 190 (T): H 8.064 8.064 7.965 0.099 RESID 191 (T): N 114.576 114.576 114.691 -0.115 RESID 191 (T): HA 4.170 4.170 4.002 0.168 RESID 191 (T): CA 64.189 64.189 66.180 -1.991 RESID 191 (T): CB 69.009 69.009 68.347 0.662 RESID 191 (T): H 7.996 7.996 8.004 -0.008 RESID 192 (T): N 116.916 116.916 119.098 -2.182 RESID 192 (T): HA 4.359 4.359 4.099 0.260 RESID 192 (T): CA 64.201 64.201 66.870 -2.669 RESID 192 (T): CB 69.159 69.159 68.230 0.929 RESID 192 (T): H 8.139 8.139 7.781 0.358 RESID 193 (T): N 115.788 115.788 116.899 -1.111 RESID 193 (T): HA 4.217 4.217 4.076 0.141 RESID 193 (T): CA 63.839 63.839 65.139 -1.300 RESID 193 (T): CB 69.002 69.002 68.885 0.117 RESID 193 (T): H 7.843 7.843 7.910 -0.067 RESID 194 (K): N 120.872 120.872 120.877 -0.005 RESID 194 (K): HA 4.339 4.339 4.283 0.056 RESID 194 (K): CA 56.454 56.454 56.632 -0.178 RESID 194 (K): CB 32.636 32.636 33.428 -0.792 RESID 194 (K): H 7.739 7.739 7.570 0.169 RESID 195 (G): N 108.815 108.815 107.763 1.052 RESID 195 (G): CA 45.511 45.511 44.922 0.589 RESID 195 (G): H 8.041 8.041 7.830 0.211 RESID 196 (E): N 120.018 120.018 120.188 -0.170 RESID 196 (E): HA 4.209 4.209 4.441 -0.232 RESID 196 (E): CA 55.742 55.742 56.020 -0.278 RESID 196 (E): CB 30.673 30.673 31.413 -0.740 RESID 196 (E): H 7.605 7.605 8.404 -0.799 RESID 197 (N): N 119.624 119.624 119.774 -0.150 RESID 197 (N): HA 4.621 4.621 4.830 -0.209 RESID 197 (N): CA 52.828 52.828 53.051 -0.223 RESID 197 (N): CB 40.491 40.491 39.726 0.765 RESID 197 (N): H 8.389 8.389 8.602 -0.213 RESID 198 (F): N 121.886 121.886 119.331 2.555 RESID 198 (F): HA 5.266 5.266 5.244 0.022 RESID 198 (F): CA 56.827 56.827 55.841 0.986 RESID 198 (F): CB 40.098 40.098 41.492 -1.395 RESID 198 (F): H 8.604 8.604 8.179 0.425 RESID 199 (T): N 116.137 116.137 114.055 2.082 RESID 199 (T): HA 4.604 4.604 4.457 0.147 RESID 199 (T): CA 60.455 60.455 59.770 0.685 RESID 199 (T): CB 72.222 72.222 71.174 1.048 RESID 199 (T): H 9.532 9.532 8.180 1.352 RESID 200 (E): N 119.964 119.964 120.896 -0.932 RESID 200 (E): HA 4.051 4.051 4.155 -0.104 RESID 200 (E): CA 59.877 59.877 60.211 -0.334 RESID 200 (E): CB 28.787 28.787 29.291 -0.504 RESID 200 (E): H 9.094 9.094 9.021 0.073 RESID 201 (T): N 116.175 116.175 115.356 0.819 RESID 201 (T): HA 3.777 3.777 4.165 -0.388 RESID 201 (T): CA 66.979 66.979 66.369 0.610 RESID 201 (T): CB 68.609 68.609 68.280 0.329 RESID 201 (T): H 7.908 7.908 8.144 -0.236 RESID 202 (D): N 119.979 119.979 123.065 -3.086 RESID 202 (D): HA 4.606 4.606 4.684 -0.078 RESID 202 (D): CA 58.057 58.057 57.621 0.436 RESID 202 (D): CB 41.747 41.747 41.042 0.705 RESID 202 (D): H 7.440 7.440 7.878 -0.438 RESID 203 (V): N 119.217 119.217 119.550 -0.333 RESID 203 (V): HA 3.235 3.235 3.602 -0.367 RESID 203 (V): CA 67.951 67.951 66.415 1.536 RESID 203 (V): CB 31.269 31.269 31.770 -0.501 RESID 203 (V): H 8.181 8.181 8.163 0.018 RESID 204 (K): N 119.368 119.368 120.235 -0.867 RESID 204 (K): HA 4.053 4.053 4.045 0.008 RESID 204 (K): CA 59.526 59.526 59.499 0.027 RESID 204 (K): CB 32.165 32.165 32.374 -0.209 RESID 204 (K): H 7.766 7.766 7.942 -0.176 RESID 205 (M): N 118.449 118.449 118.513 -0.064 RESID 205 (M): HA 4.212 4.212 4.125 0.087 RESID 205 (M): CA 59.932 59.932 58.077 1.855 RESID 205 (M): CB 33.078 33.078 32.230 0.848 RESID 205 (M): H 8.208 8.208 8.423 -0.215 RESID 206 (M): N 118.457 118.457 115.953 2.504 RESID 206 (M): HA 3.628 3.628 3.895 -0.267 RESID 206 (M): CA 60.147 60.147 58.517 1.629 RESID 206 (M): CB 32.777 32.777 31.396 1.381 RESID 206 (M): H 8.731 8.731 7.323 1.408 RESID 207 (E): N 119.394 119.394 121.569 -2.175 RESID 207 (E): HA 3.672 3.672 3.878 -0.206 RESID 207 (E): CA 60.742 60.742 59.797 0.945 RESID 207 (E): CB 28.448 28.448 29.527 -1.079 RESID 207 (E): H 8.650 8.650 8.408 0.242 RESID 208 (R): N 117.131 117.131 118.829 -1.698 RESID 208 (R): HA 4.163 4.163 4.087 0.076 RESID 208 (R): CA 58.283 58.283 58.460 -0.177 RESID 208 (R): CB 30.101 30.101 30.003 0.097 RESID 208 (R): H 7.205 7.205 8.144 -0.939 RESID 209 (M): N 120.120 120.120 117.543 2.577 RESID 209 (M): HA 3.852 3.852 3.985 -0.133 RESID 209 (M): CA 59.571 59.571 59.099 0.472 RESID 209 (M): CB 32.042 32.042 31.994 0.048 RESID 209 (M): H 8.377 8.377 7.437 0.940 RESID 210 (V): N 119.588 119.588 120.717 -1.129 RESID 210 (V): HA 3.687 3.687 3.579 0.108 RESID 210 (V): CA 66.016 66.016 66.984 -0.967 RESID 210 (V): CB 31.497 31.497 30.797 0.700 RESID 210 (V): H 9.566 9.566 8.166 1.400 RESID 211 (E): N 121.174 121.174 119.736 1.438 RESID 211 (E): HA 3.566 3.566 3.863 -0.297 RESID 211 (E): CA 61.072 61.072 59.337 1.735 RESID 211 (E): CB 28.921 28.921 29.540 -0.619 RESID 211 (E): H 7.856 7.856 7.646 0.210 RESID 212 (Q): N 114.809 114.809 118.254 -3.445 RESID 212 (Q): HA 3.964 3.964 4.016 -0.052 RESID 212 (Q): CA 58.927 58.927 58.189 0.738 RESID 212 (Q): CB 27.583 27.583 28.211 -0.628 RESID 212 (Q): H 7.004 7.004 8.127 -1.123 RESID 213 (M): N 119.613 119.613 120.340 -0.727 RESID 213 (M): HA 4.146 4.146 4.009 0.137 RESID 213 (M): CA 59.842 59.842 60.023 -0.181 RESID 213 (M): CB 31.911 31.911 32.348 -0.437 RESID 213 (M): H 8.015 8.015 8.493 -0.478 RESID 214 (C): N 119.258 119.258 119.700 -0.442 RESID 214 (C): HA 4.259 4.259 4.151 0.108 RESID 214 (C): CA 60.011 60.011 62.558 -2.547 RESID 214 (C): CB 42.063 42.063 25.943 16.120 RESID 214 (C): H 9.279 9.279 7.687 1.592 RESID 215 (I): N 123.891 123.891 120.008 3.883 RESID 215 (I): HA 3.546 3.546 3.619 -0.073 RESID 215 (I): CA 66.428 66.428 65.696 0.732 RESID 215 (I): CB 37.814 37.814 37.792 0.022 RESID 215 (I): H 8.195 8.195 8.234 -0.039 RESID 216 (T): N 118.815 118.815 116.031 2.784 RESID 216 (T): HA 3.918 3.918 3.984 -0.066 RESID 216 (T): CA 67.400 67.400 66.729 0.671 RESID 216 (T): CB 69.608 69.608 68.372 1.236 RESID 216 (T): H 8.091 8.091 8.399 -0.308 RESID 217 (Q): N 122.330 122.330 122.777 -0.447 RESID 217 (Q): HA 3.625 3.625 3.937 -0.312 RESID 217 (Q): CA 58.622 58.622 59.516 -0.894 RESID 217 (Q): CB 28.134 28.134 28.497 -0.362 RESID 217 (Q): H 8.742 8.742 8.847 -0.105 RESID 218 (Y): N 121.548 121.548 120.812 0.736 RESID 218 (Y): HA 4.532 4.532 4.096 0.436 RESID 218 (Y): CA 61.976 61.976 61.528 0.448 RESID 218 (Y): CB 37.912 37.912 38.385 -0.473 RESID 218 (Y): H 8.565 8.565 8.280 0.285 RESID 219 (E): N 120.789 120.789 118.285 2.504 RESID 219 (E): HA 3.746 3.746 3.875 -0.129 RESID 219 (E): CA 59.356 59.356 59.407 -0.051 RESID 219 (E): CB 28.324 28.324 29.079 -0.755 RESID 219 (E): H 8.273 8.273 7.811 0.462 RESID 220 (R): N 119.196 119.196 120.047 -0.851 RESID 220 (R): HA 3.960 3.960 4.135 -0.175 RESID 220 (R): CA 59.266 59.266 59.638 -0.372 RESID 220 (R): CB 30.337 30.337 30.094 0.243 RESID 220 (R): H 7.953 7.953 8.578 -0.625 RESID 221 (E): N 118.869 118.869 118.912 -0.043 RESID 221 (E): HA 4.008 4.008 3.879 0.129 RESID 221 (E): CA 57.967 57.967 58.828 -0.861 RESID 221 (E): CB 29.708 29.708 28.969 0.739 RESID 221 (E): H 8.319 8.319 8.501 -0.182 RESID 222 (S): N 115.760 115.760 114.976 0.784 RESID 222 (S): HA 3.902 3.902 4.240 -0.338 RESID 222 (S): CA 61.231 61.231 61.406 -0.175 RESID 222 (S): CB 62.761 62.761 63.140 -0.379 RESID 222 (S): H 8.364 8.364 7.735 0.629 RESID 223 (Q): N 120.369 120.369 120.378 -0.009 RESID 223 (Q): HA 4.099 4.099 4.442 -0.343 RESID 223 (Q): CA 58.114 58.114 58.376 -0.262 RESID 223 (Q): CB 28.370 28.370 28.475 -0.105 RESID 223 (Q): H 7.604 7.604 8.451 -0.847 RESID 224 (A): N 120.824 120.824 122.601 -1.777 RESID 224 (A): HA 4.152 4.152 4.072 0.080 RESID 224 (A): CA 54.154 54.154 54.129 0.025 RESID 224 (A): CB 18.645 18.645 18.082 0.563 RESID 224 (A): H 7.505 7.505 7.764 -0.259 RESID 225 (Y): N 119.164 119.164 115.217 3.947 RESID 225 (Y): HA 4.172 4.172 4.202 -0.030 RESID 225 (Y): CA 60.252 60.252 60.331 -0.079 RESID 225 (Y): CB 38.994 38.994 38.072 0.922 RESID 225 (Y): H 7.990 7.990 7.253 0.737 RESID 226 (Y): N 118.218 118.218 116.490 1.728 RESID 226 (Y): HA 4.355 4.355 4.473 -0.118 RESID 226 (Y): CA 59.120 59.120 59.422 -0.302 RESID 226 (Y): CB 38.207 38.207 38.691 -0.484 RESID 226 (Y): H 7.897 7.897 7.593 0.304 RESID 227 (Q): N 119.608 119.608 118.712 0.896 RESID 227 (Q): HA 4.213 4.213 4.723 -0.510 RESID 227 (Q): CA 56.350 56.350 54.377 1.973 RESID 227 (Q): CB 28.912 28.912 30.550 -1.638 RESID 227 (Q): H 7.847 7.847 7.223 0.624 RESID 228 (R): N 120.799 120.799 119.486 1.313 RESID 228 (R): HA 4.244 4.244 4.574 -0.330 RESID 228 (R): CA 56.793 56.793 54.917 1.876 RESID 228 (R): CB 30.731 30.731 31.241 -0.510 RESID 228 (R): H 7.947 7.947 8.348 -0.401 RESID 229 (G): N 109.550 109.550 111.855 -2.305 RESID 229 (G): CA 45.296 45.296 46.216 -0.920 RESID 229 (G): H 8.244 8.244 8.737 -0.493 RESID 230 (S): N 115.760 115.760 114.705 1.055 RESID 230 (S): HA 4.471 4.471 4.664 -0.193 RESID 230 (S): CA 58.249 58.249 58.422 -0.173 RESID 230 (S): CB 64.256 64.256 63.800 0.456 RESID 230 (S): H 8.117 8.117 8.259 -0.142 N HA C CA CB H RESID 122 (V): -2.645 -0.096 ----- -0.356 1.141 0.123 RESID 123 (G): -3.026 ----- ----- 0.259 ----- 0.020 RESID 124 (G): 0.231 ----- ----- 1.336 ----- 0.335 RESID 125 (L): 0.917 -0.080 ----- 0.653 0.193 -0.360 RESID 126 (G): -0.940 ----- ----- 0.538 ----- -0.507 RESID 127 (G): -3.713 ----- ----- 0.576 ----- 0.322 RESID 128 (Y): -1.058 -0.387 ----- 1.078 -0.666 -0.125 RESID 129 (M): 1.195 -0.241 ----- -0.437 -1.509 -0.034 RESID 130 (L): 0.331 -0.540 ----- -0.206 -0.745 -0.251 RESID 131 (G): 1.979 ----- ----- -0.336 ----- 0.636 RESID 132 (S): -1.451 0.004 ----- -0.365 1.021 -0.186 RESID 133 (A): 4.319 0.340 ----- -0.019 0.170 1.027 RESID 134 (M): 1.930 -0.047 ----- -0.383 1.333 0.433 RESID 135 (S): -1.955 -0.050 ----- -1.040 -0.104 -0.051 RESID 136 (R): 7.825 ----- ----- 1.456 ----- 0.815 RESID 137 (P): ----- -0.151 ----- -0.800 0.447 ----- RESID 138 (I): -2.077 -0.417 ----- 2.232 -4.599 0.694 RESID 139 (I): 1.078 -0.296 ----- -1.160 -0.453 -2.365 RESID 140 (H): -4.705 -0.150 ----- -1.210 -1.285 -0.105 RESID 141 (F): -0.669 -0.246 ----- 0.922 1.809 1.182 RESID 142 (G): 1.636 ----- ----- 0.658 ----- 1.187 RESID 143 (S): -5.841 0.111 ----- -0.176 1.695 -0.653 RESID 144 (D): -2.282 0.151 ----- 0.147 -0.310 -0.307 RESID 145 (Y): -1.002 -0.046 ----- -0.205 -0.592 0.321 RESID 146 (E): 0.243 -0.517 ----- -0.140 0.763 -0.674 RESID 147 (D): -0.547 -0.071 ----- 1.397 -0.584 -0.107 RESID 148 (R): 0.668 -0.236 ----- 0.887 -0.741 0.140 RESID 149 (Y): 0.489 -0.193 ----- 0.070 -0.153 -0.352 RESID 150 (Y): 1.435 -0.143 ----- 1.674 -0.178 0.861 RESID 151 (R): -1.776 0.173 ----- 1.820 0.299 0.096 RESID 152 (E): 0.292 0.024 ----- -0.258 -0.157 0.392 RESID 153 (N): -3.504 -0.129 ----- -0.385 2.338 -0.383 RESID 154 (M): 1.551 -0.585 ----- 0.449 -0.671 0.261 RESID 155 (H): -1.716 -0.190 ----- -0.018 -2.069 1.025 RESID 156 (R): 1.788 -0.252 ----- -0.549 -0.059 -0.035 RESID 157 (Y): 2.845 0.057 ----- -2.021 -2.413 0.034 RESID 158 (P): ----- -0.265 ----- 1.461 -0.642 ----- RESID 159 (N): -1.393 -0.128 ----- -0.560 -1.382 -0.391 RESID 160 (Q): -0.763 -0.272 ----- -0.122 1.888 -0.218 RESID 161 (V): 0.160 0.697 ----- -1.049 -1.137 0.597 RESID 162 (Y): 4.233 -0.123 ----- 1.464 0.636 0.480 RESID 163 (Y): -4.275 ----- ----- 0.238 -1.506 -0.574 RESID 164 (R): 1.771 -0.353 ----- 0.298 -2.080 -0.378 RESID 165 (P): ----- -0.162 ----- 0.143 0.849 ----- RESID 166 (M): -2.763 ----- ----- ----- ----- 0.300 RESID 170 (S): ----- 0.021 ----- 0.557 2.233 ----- RESID 171 (N): ----- -0.076 ----- -0.706 -0.595 ----- RESID 172 (Q): -3.454 ----- ----- 0.274 0.653 -0.126 RESID 173 (N): -1.736 -0.352 ----- 0.795 -0.632 -0.551 RESID 174 (N): -0.713 ----- ----- 0.358 ----- 0.722 RESID 175 (F): ----- ----- ----- -0.744 0.214 ----- RESID 176 (V): 1.756 0.045 ----- 1.437 0.867 1.122 RESID 177 (H): -1.051 -0.015 ----- -0.827 -1.201 0.746 RESID 178 (D): -2.687 0.115 ----- -0.704 0.409 -0.494 RESID 179 (C): 1.556 0.031 ----- -3.508 14.893 0.458 RESID 180 (V): 3.629 -0.008 ----- -0.465 0.855 1.584 RESID 181 (N): -2.709 -0.147 ----- -0.131 0.544 -1.013 RESID 182 (I): -0.684 -0.142 ----- -1.783 -0.377 0.705 RESID 183 (T): 0.977 -0.144 ----- 1.581 0.036 0.314 RESID 184 (I): -0.530 -0.117 ----- 1.419 -0.164 -0.287 RESID 185 (K): 3.235 ----- ----- 1.925 0.732 0.504 RESID 186 (Q): -3.452 0.078 ----- -1.036 -0.060 0.342 RESID 187 (H): -1.190 0.403 ----- -1.506 1.029 0.090 RESID 188 (T): -1.567 0.714 ----- -0.542 1.034 0.622 RESID 189 (V): -0.783 0.294 ----- -1.621 0.786 -0.089 RESID 190 (T): -1.331 0.304 ----- -2.763 0.543 0.099 RESID 191 (T): -0.115 0.168 ----- -1.991 0.662 -0.008 RESID 192 (T): -2.182 0.260 ----- -2.669 0.929 0.358 RESID 193 (T): -1.111 0.141 ----- -1.300 0.117 -0.067 RESID 194 (K): -0.005 0.056 ----- -0.178 -0.792 0.169 RESID 195 (G): 1.052 ----- ----- 0.589 ----- 0.211 RESID 196 (E): -0.170 -0.232 ----- -0.278 -0.740 -0.799 RESID 197 (N): -0.150 -0.209 ----- -0.223 0.765 -0.213 RESID 198 (F): 2.555 0.022 ----- 0.986 -1.395 0.425 RESID 199 (T): 2.082 0.147 ----- 0.685 1.048 1.352 RESID 200 (E): -0.932 -0.104 ----- -0.334 -0.504 0.073 RESID 201 (T): 0.819 -0.388 ----- 0.610 0.329 -0.236 RESID 202 (D): -3.086 -0.078 ----- 0.436 0.705 -0.438 RESID 203 (V): -0.333 -0.367 ----- 1.536 -0.501 0.018 RESID 204 (K): -0.867 0.008 ----- 0.027 -0.209 -0.176 RESID 205 (M): -0.064 0.087 ----- 1.855 0.848 -0.215 RESID 206 (M): 2.504 -0.267 ----- 1.629 1.381 1.408 RESID 207 (E): -2.175 -0.206 ----- 0.945 -1.079 0.242 RESID 208 (R): -1.698 0.076 ----- -0.177 0.097 -0.939 RESID 209 (M): 2.577 -0.133 ----- 0.472 0.048 0.940 RESID 210 (V): -1.129 0.108 ----- -0.967 0.700 1.400 RESID 211 (E): 1.438 -0.297 ----- 1.735 -0.619 0.210 RESID 212 (Q): -3.445 -0.052 ----- 0.738 -0.628 -1.123 RESID 213 (M): -0.727 0.137 ----- -0.181 -0.437 -0.478 RESID 214 (C): -0.442 0.108 ----- -2.547 16.120 1.592 RESID 215 (I): 3.883 -0.073 ----- 0.732 0.022 -0.039 RESID 216 (T): 2.784 -0.066 ----- 0.671 1.236 -0.308 RESID 217 (Q): -0.447 -0.312 ----- -0.894 -0.362 -0.105 RESID 218 (Y): 0.736 0.436 ----- 0.448 -0.473 0.285 RESID 219 (E): 2.504 -0.129 ----- -0.051 -0.755 0.462 RESID 220 (R): -0.851 -0.175 ----- -0.372 0.243 -0.625 RESID 221 (E): -0.043 0.129 ----- -0.861 0.739 -0.182 RESID 222 (S): 0.784 -0.338 ----- -0.175 -0.379 0.629 RESID 223 (Q): -0.009 -0.343 ----- -0.262 -0.105 -0.847 RESID 224 (A): -1.777 0.080 ----- 0.025 0.563 -0.259 RESID 225 (Y): 3.947 -0.030 ----- -0.079 0.922 0.737 RESID 226 (Y): 1.728 -0.118 ----- -0.302 -0.484 0.304 RESID 227 (Q): 0.896 -0.510 ----- 1.973 -1.638 0.624 RESID 228 (R): 1.313 -0.330 ----- 1.876 -0.510 -0.401 RESID 229 (G): -2.305 ----- ----- -0.920 ----- -0.493 RESID 230 (S): 1.055 -0.193 ----- -0.173 0.456 -0.142 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 101 Average Difference: 0.196 +/- 2.302 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 108 Average Difference: 0.060 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 106 Average Difference: -0.028 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 2.471 ppm Count: 96 Average Difference: -0.309 +/- 2.464 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 101 Average Difference: -0.109 +/- 0.634 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 122.164 -2.540 RESID 121 (V): HA 4.111 4.111 4.286 -0.175 RESID 121 (V): CA 62.163 62.163 61.858 0.305 RESID 121 (V): CB 32.473 32.473 32.563 -0.090 RESID 121 (V): H 8.091 8.091 8.289 -0.198 RESID 122 (V): N 124.582 124.582 127.647 -3.065 RESID 122 (V): HA 4.070 4.070 3.945 0.125 RESID 122 (V): CA 62.427 62.427 63.213 -0.786 RESID 122 (V): CB 32.655 32.655 31.215 1.440 RESID 122 (V): H 8.224 8.224 8.708 -0.484 RESID 123 (G): N 113.420 113.420 114.748 -1.328 RESID 123 (G): CA 45.376 45.376 44.933 0.443 RESID 123 (G): H 8.528 8.528 8.673 -0.145 RESID 124 (G): N 108.438 108.438 108.473 -0.035 RESID 124 (G): CA 45.342 45.342 44.229 1.113 RESID 124 (G): H 8.228 8.228 7.738 0.490 RESID 125 (L): N 121.917 121.917 122.585 -0.668 RESID 125 (L): HA 4.344 4.344 4.414 -0.070 RESID 125 (L): CA 54.900 54.900 54.649 0.251 RESID 125 (L): CB 42.609 42.609 42.119 0.490 RESID 125 (L): H 8.171 8.171 8.369 -0.198 RESID 126 (G): N 109.965 109.965 111.159 -1.194 RESID 126 (G): CA 46.197 46.197 45.478 0.719 RESID 126 (G): H 8.468 8.468 8.931 -0.463 RESID 127 (G): N 108.830 108.830 114.465 -5.635 RESID 127 (G): CA 45.163 45.163 44.657 0.506 RESID 127 (G): H 8.282 8.282 8.518 -0.236 RESID 128 (Y): N 117.667 117.667 120.047 -2.380 RESID 128 (Y): HA 4.468 4.468 4.552 -0.084 RESID 128 (Y): CA 58.046 58.046 57.398 0.648 RESID 128 (Y): CB 40.257 40.257 39.215 1.042 RESID 128 (Y): H 7.700 7.700 7.668 0.032 RESID 129 (M): N 120.799 120.799 122.348 -1.549 RESID 129 (M): HA 4.501 4.501 4.631 -0.130 RESID 129 (M): CA 53.699 53.699 53.827 -0.127 RESID 129 (M): CB 34.459 34.459 33.279 1.180 RESID 129 (M): H 8.984 8.984 8.778 0.206 RESID 130 (L): N 121.559 121.559 129.575 -8.016 RESID 130 (L): HA 4.460 4.460 5.175 -0.715 RESID 130 (L): CA 53.104 53.104 53.966 -0.862 RESID 130 (L): CB 43.706 43.706 42.716 0.990 RESID 130 (L): H 8.037 8.037 8.743 -0.706 RESID 131 (G): N 114.981 114.981 112.097 2.884 RESID 131 (G): CA 44.810 44.810 45.503 -0.693 RESID 131 (G): H 9.293 9.293 8.283 1.010 RESID 132 (S): N 113.682 113.682 116.183 -2.501 RESID 132 (S): HA 4.391 4.391 3.951 0.440 RESID 132 (S): CA 58.520 58.520 60.934 -2.414 RESID 132 (S): CB 64.166 64.166 62.720 1.446 RESID 132 (S): H 8.348 8.348 8.750 -0.402 RESID 133 (A): N 125.770 125.770 123.836 1.934 RESID 133 (A): HA 4.384 4.384 4.095 0.289 RESID 133 (A): CA 52.931 52.931 53.054 -0.123 RESID 133 (A): CB 18.465 18.465 18.671 -0.205 RESID 133 (A): H 8.755 8.755 8.045 0.710 RESID 134 (M): N 120.750 120.750 116.810 3.940 RESID 134 (M): HA 4.734 4.734 4.731 0.003 RESID 134 (M): CA 53.845 53.845 54.178 -0.333 RESID 134 (M): CB 37.222 37.222 36.078 1.144 RESID 134 (M): H 8.676 8.676 8.232 0.444 RESID 135 (S): N 116.137 116.137 117.368 -1.231 RESID 135 (S): HA 4.309 4.309 4.390 -0.081 RESID 135 (S): CA 59.074 59.074 60.065 -0.991 RESID 135 (S): CB 63.575 63.575 63.708 -0.133 RESID 135 (S): H 8.416 8.416 8.341 0.075 RESID 136 (R): N 126.711 126.711 121.011 5.700 RESID 136 (R): CA 54.895 54.895 53.812 1.083 RESID 136 (R): H 8.580 8.580 7.743 0.837 RESID 137 (P): HA 4.413 4.413 4.574 -0.161 RESID 137 (P): CA 62.145 62.145 62.841 -0.696 RESID 137 (P): CB 32.271 32.271 32.118 0.153 RESID 138 (I): N 122.330 122.330 123.962 -1.632 RESID 138 (I): HA 4.139 4.139 4.611 -0.472 RESID 138 (I): CA 60.892 60.892 58.930 1.962 RESID 138 (I): CB 36.300 36.300 41.097 -4.797 RESID 138 (I): H 8.670 8.670 8.300 0.370 RESID 139 (I): N 126.938 126.938 125.178 1.760 RESID 139 (I): HA 3.890 3.890 4.155 -0.265 RESID 139 (I): CA 58.520 58.520 59.630 -1.111 RESID 139 (I): CB 38.829 38.829 38.915 -0.086 RESID 139 (I): H 6.219 6.219 8.564 -2.345 RESID 140 (H): N 121.930 121.930 127.635 -5.705 RESID 140 (H): HA 4.935 4.935 4.796 0.139 RESID 140 (H): CA 54.082 54.082 55.069 -0.987 RESID 140 (H): CB 29.585 29.585 31.175 -1.590 RESID 140 (H): H 8.180 8.180 8.590 -0.410 RESID 141 (F): N 124.229 124.229 126.730 -2.501 RESID 141 (F): HA 4.302 4.302 4.517 -0.215 RESID 141 (F): CA 59.367 59.367 59.100 0.267 RESID 141 (F): CB 41.594 41.594 40.287 1.307 RESID 141 (F): H 10.365 10.365 8.024 2.341 RESID 142 (G): N 108.824 108.824 103.168 5.656 RESID 142 (G): CA 45.714 45.714 45.395 0.319 RESID 142 (G): H 8.965 8.965 9.048 -0.083 RESID 143 (S): N 111.850 111.850 115.146 -3.296 RESID 143 (S): HA 4.770 4.770 4.806 -0.036 RESID 143 (S): CA 56.657 56.657 57.137 -0.480 RESID 143 (S): CB 66.165 66.165 65.517 0.647 RESID 143 (S): H 7.257 7.257 8.664 -1.407 RESID 144 (D): N 124.733 124.733 121.235 3.498 RESID 144 (D): HA 4.470 4.470 4.490 -0.020 RESID 144 (D): CA 57.549 57.549 56.648 0.901 RESID 144 (D): CB 40.505 40.505 40.846 -0.341 RESID 144 (D): H 9.003 9.003 8.971 0.032 RESID 145 (Y): N 118.819 118.819 119.937 -1.118 RESID 145 (Y): HA 4.168 4.168 4.083 0.085 RESID 145 (Y): CA 61.468 61.468 61.954 -0.486 RESID 145 (Y): CB 37.912 37.912 38.587 -0.675 RESID 145 (Y): H 8.534 8.534 7.691 0.843 RESID 146 (E): N 119.247 119.247 117.791 1.456 RESID 146 (E): HA 3.565 3.565 4.083 -0.518 RESID 146 (E): CA 59.808 59.808 59.667 0.141 RESID 146 (E): CB 30.059 30.059 29.155 0.904 RESID 146 (E): H 7.675 7.675 8.296 -0.621 RESID 147 (D): N 119.643 119.643 121.079 -1.436 RESID 147 (D): HA 4.646 4.646 4.599 0.047 RESID 147 (D): CA 58.503 58.503 57.246 1.256 RESID 147 (D): CB 40.171 40.171 41.147 -0.976 RESID 147 (D): H 8.200 8.200 7.730 0.470 RESID 148 (R): N 120.244 120.244 119.017 1.227 RESID 148 (R): HA 4.000 4.000 4.048 -0.048 RESID 148 (R): CA 59.636 59.636 59.434 0.202 RESID 148 (R): CB 30.059 30.059 30.598 -0.539 RESID 148 (R): H 8.178 8.178 8.088 0.090 RESID 149 (Y): N 121.408 121.408 122.098 -0.690 RESID 149 (Y): HA 3.803 3.803 3.991 -0.188 RESID 149 (Y): CA 62.247 62.247 61.412 0.835 RESID 149 (Y): CB 38.118 38.118 38.263 -0.145 RESID 149 (Y): H 8.283 8.283 8.222 0.061 RESID 150 (Y): N 120.797 120.797 119.270 1.527 RESID 150 (Y): HA 4.068 4.068 3.817 0.251 RESID 150 (Y): CA 63.117 63.117 61.199 1.918 RESID 150 (Y): CB 38.257 38.257 38.521 -0.264 RESID 150 (Y): H 8.948 8.948 8.442 0.506 RESID 151 (R): N 118.057 118.057 119.278 -1.221 RESID 151 (R): HA 3.909 3.909 3.584 0.325 RESID 151 (R): CA 60.050 60.050 58.990 1.060 RESID 151 (R): CB 29.901 29.901 30.048 -0.147 RESID 151 (R): H 7.976 7.976 7.613 0.363 RESID 152 (E): N 116.916 116.916 116.945 -0.029 RESID 152 (E): HA 4.049 4.049 4.036 0.013 RESID 152 (E): CA 58.125 58.125 58.536 -0.411 RESID 152 (E): CB 29.743 29.743 29.353 0.390 RESID 152 (E): H 8.162 8.162 8.111 0.051 RESID 153 (N): N 114.867 114.867 116.422 -1.555 RESID 153 (N): HA 4.231 4.231 4.737 -0.506 RESID 153 (N): CA 54.800 54.800 54.031 0.769 RESID 153 (N): CB 41.041 41.041 39.547 1.494 RESID 153 (N): H 7.602 7.602 7.320 0.282 RESID 154 (M): N 119.633 119.633 118.057 1.576 RESID 154 (M): HA 3.339 3.339 3.571 -0.232 RESID 154 (M): CA 59.333 59.333 59.168 0.165 RESID 154 (M): CB 30.533 30.533 31.426 -0.893 RESID 154 (M): H 8.105 8.105 7.028 1.077 RESID 155 (H): N 115.385 115.385 117.574 -2.189 RESID 155 (H): HA 4.088 4.088 4.531 -0.443 RESID 155 (H): CA 57.809 57.809 56.781 1.028 RESID 155 (H): CB 27.373 27.373 29.511 -2.138 RESID 155 (H): H 8.026 8.026 8.054 -0.028 RESID 156 (R): N 118.115 118.115 116.324 1.791 RESID 156 (R): HA 4.094 4.094 4.599 -0.505 RESID 156 (R): CA 56.183 56.183 56.222 -0.039 RESID 156 (R): CB 30.770 30.770 31.154 -0.384 RESID 156 (R): H 7.540 7.540 8.248 -0.708 RESID 157 (Y): N 121.930 121.930 122.326 -0.396 RESID 157 (Y): HA 4.922 4.922 4.709 0.213 RESID 157 (Y): CA 52.388 52.388 55.107 -2.719 RESID 157 (Y): CB 35.150 35.150 38.961 -3.811 RESID 157 (Y): H 7.513 7.513 7.930 -0.417 RESID 158 (P): HA 4.315 4.315 4.532 -0.217 RESID 158 (P): CA 63.737 63.737 62.491 1.246 RESID 158 (P): CB 32.388 32.388 32.751 -0.362 RESID 159 (N): N 114.595 114.595 117.756 -3.161 RESID 159 (N): HA 4.655 4.655 4.632 0.023 RESID 159 (N): CA 51.711 51.711 53.754 -2.042 RESID 159 (N): CB 38.355 38.355 39.156 -0.800 RESID 159 (N): H 8.330 8.330 8.662 -0.332 RESID 160 (Q): N 113.853 113.853 114.262 -0.409 RESID 160 (Q): HA 4.479 4.479 4.764 -0.285 RESID 160 (Q): CA 54.184 54.184 53.933 0.251 RESID 160 (Q): CB 34.167 34.167 32.504 1.663 RESID 160 (Q): H 7.193 7.193 7.401 -0.208 RESID 161 (V): N 113.073 113.073 114.545 -1.472 RESID 161 (V): HA 4.872 4.872 4.273 0.599 RESID 161 (V): CA 58.974 58.974 59.550 -0.576 RESID 161 (V): CB 33.405 33.405 34.286 -0.881 RESID 161 (V): H 8.483 8.483 8.070 0.413 RESID 162 (Y): N 121.506 121.506 117.747 3.759 RESID 162 (Y): HA 5.497 5.497 5.248 0.249 RESID 162 (Y): CA 57.041 57.041 55.919 1.122 RESID 162 (Y): CB 42.147 42.147 39.475 2.672 RESID 162 (Y): H 8.442 8.442 7.872 0.570 RESID 163 (Y): N 111.147 111.147 118.356 -7.209 RESID 163 (Y): CA 56.213 56.213 55.385 0.828 RESID 163 (Y): CB 40.270 40.270 41.257 -0.987 RESID 163 (Y): H 8.533 8.533 9.021 -0.488 RESID 164 (R): N 121.055 121.055 121.278 -0.223 RESID 164 (R): HA 4.592 4.592 4.786 -0.194 RESID 164 (R): CA 53.140 53.140 53.153 -0.013 RESID 164 (R): CB 29.971 29.971 31.429 -1.458 RESID 164 (R): H 7.999 7.999 9.583 -1.584 RESID 165 (P): HA 4.490 4.490 4.921 -0.431 RESID 165 (P): CA 63.264 63.264 63.748 -0.484 RESID 165 (P): CB 32.587 32.587 31.062 1.525 RESID 166 (M): N 120.703 120.703 121.688 -0.985 RESID 166 (M): H 8.846 8.846 8.528 0.318 RESID 170 (S): HA 4.557 4.557 4.111 0.446 RESID 170 (S): CA 59.140 59.140 59.355 -0.215 RESID 170 (S): CB 64.140 64.140 62.958 1.182 RESID 171 (N): HA 4.751 4.751 4.685 0.066 RESID 171 (N): CA 52.388 52.388 52.460 -0.072 RESID 171 (N): CB 39.935 39.935 40.780 -0.845 RESID 172 (Q): N 120.384 120.384 119.856 0.528 RESID 172 (Q): CA 59.367 59.367 55.906 3.461 RESID 172 (Q): CB 29.065 29.065 30.818 -1.753 RESID 172 (Q): H 8.644 8.644 8.578 0.066 RESID 173 (N): N 116.790 116.790 125.505 -8.715 RESID 173 (N): HA 4.222 4.222 4.344 -0.122 RESID 173 (N): CA 56.650 56.650 55.955 0.695 RESID 173 (N): CB 37.912 37.912 38.464 -0.552 RESID 173 (N): H 8.343 8.343 8.916 -0.573 RESID 174 (N): N 118.443 118.443 117.735 0.708 RESID 174 (N): CA 56.013 56.013 56.325 -0.312 RESID 174 (N): H 8.573 8.573 8.294 0.279 RESID 175 (F): CA 60.988 60.988 60.937 0.051 RESID 175 (F): CB 39.335 39.335 39.226 0.109 RESID 176 (V): N 120.397 120.397 118.606 1.791 RESID 176 (V): HA 3.482 3.482 3.527 -0.045 RESID 176 (V): CA 67.760 67.760 65.661 2.099 RESID 176 (V): CB 32.042 32.042 30.988 1.054 RESID 176 (V): H 8.872 8.872 7.511 1.361 RESID 177 (H): N 116.896 116.896 117.921 -1.025 RESID 177 (H): HA 4.267 4.267 4.304 -0.037 RESID 177 (H): CA 59.401 59.401 59.087 0.314 RESID 177 (H): CB 28.400 28.400 29.921 -1.521 RESID 177 (H): H 8.325 8.325 7.445 0.880 RESID 178 (D): N 118.617 118.617 120.560 -1.943 RESID 178 (D): HA 4.507 4.507 4.273 0.234 RESID 178 (D): CA 57.373 57.373 57.959 -0.586 RESID 178 (D): CB 41.219 41.219 40.968 0.251 RESID 178 (D): H 7.690 7.690 8.345 -0.655 RESID 179 (C): N 119.193 119.193 115.927 3.266 RESID 179 (C): HA 4.714 4.714 4.853 -0.139 RESID 179 (C): CA 58.690 58.690 60.486 -1.796 RESID 179 (C): CB 40.804 40.804 25.952 14.852 RESID 179 (C): H 8.014 8.014 7.716 0.298 RESID 180 (V): N 124.999 124.999 123.235 1.764 RESID 180 (V): HA 3.616 3.616 3.682 -0.066 RESID 180 (V): CA 66.078 66.078 66.389 -0.311 RESID 180 (V): CB 31.912 31.912 31.059 0.853 RESID 180 (V): H 9.061 9.061 7.364 1.697 RESID 181 (N): N 116.182 116.182 118.637 -2.455 RESID 181 (N): HA 4.280 4.280 4.453 -0.173 RESID 181 (N): CA 56.556 56.556 56.379 0.177 RESID 181 (N): CB 38.908 38.908 38.442 0.466 RESID 181 (N): H 7.596 7.596 8.090 -0.494 RESID 182 (I): N 118.815 118.815 119.354 -0.539 RESID 182 (I): HA 3.714 3.714 3.775 -0.061 RESID 182 (I): CA 62.304 62.304 63.908 -1.604 RESID 182 (I): CB 36.703 36.703 36.652 0.051 RESID 182 (I): H 8.678 8.678 8.181 0.497 RESID 183 (T): N 118.111 118.111 117.510 0.601 RESID 183 (T): HA 4.023 4.023 4.107 -0.084 RESID 183 (T): CA 68.647 68.647 67.151 1.496 RESID 183 (T): CB 68.680 68.680 68.928 -0.248 RESID 183 (T): H 8.106 8.106 8.154 -0.048 RESID 184 (I): N 120.492 120.492 121.324 -0.832 RESID 184 (I): HA 3.664 3.664 3.813 -0.149 RESID 184 (I): CA 65.418 65.418 63.986 1.431 RESID 184 (I): CB 36.531 36.531 36.692 -0.161 RESID 184 (I): H 8.430 8.430 8.582 -0.152 RESID 185 (K): N 123.000 123.000 121.048 1.952 RESID 185 (K): CA 60.147 60.147 58.851 1.296 RESID 185 (K): CB 32.429 32.429 32.042 0.387 RESID 185 (K): H 8.008 8.008 7.645 0.363 RESID 186 (Q): N 116.514 116.514 119.260 -2.746 RESID 186 (Q): HA 3.995 3.995 3.888 0.107 RESID 186 (Q): CA 57.741 57.741 58.780 -1.039 RESID 186 (Q): CB 28.187 28.187 28.060 0.127 RESID 186 (Q): H 8.353 8.353 8.246 0.107 RESID 187 (H): N 117.714 117.714 117.701 0.013 RESID 187 (H): HA 4.593 4.593 4.197 0.396 RESID 187 (H): CA 58.904 58.904 59.808 -0.904 RESID 187 (H): CB 31.026 31.026 30.263 0.763 RESID 187 (H): H 8.131 8.131 8.331 -0.200 RESID 188 (T): N 112.803 112.803 114.727 -1.924 RESID 188 (T): HA 4.179 4.179 3.543 0.636 RESID 188 (T): CA 65.160 65.160 65.034 0.126 RESID 188 (T): CB 69.167 69.167 68.490 0.677 RESID 188 (T): H 8.208 8.208 7.639 0.569 RESID 189 (V): N 122.231 122.231 122.928 -0.697 RESID 189 (V): HA 3.983 3.983 3.650 0.333 RESID 189 (V): CA 65.189 65.189 67.318 -2.129 RESID 189 (V): CB 31.981 31.981 30.991 0.990 RESID 189 (V): H 7.961 7.961 7.979 -0.018 RESID 190 (T): N 115.336 115.336 115.107 0.229 RESID 190 (T): HA 4.206 4.206 3.994 0.212 RESID 190 (T): CA 64.314 64.314 66.700 -2.386 RESID 190 (T): CB 69.159 69.159 68.368 0.791 RESID 190 (T): H 8.064 8.064 7.631 0.433 RESID 191 (T): N 114.576 114.576 113.242 1.334 RESID 191 (T): HA 4.170 4.170 4.065 0.105 RESID 191 (T): CA 64.189 64.189 65.479 -1.290 RESID 191 (T): CB 69.009 69.009 68.374 0.635 RESID 191 (T): H 7.996 7.996 7.380 0.616 RESID 192 (T): N 116.916 116.916 118.887 -1.971 RESID 192 (T): HA 4.359 4.359 4.411 -0.052 RESID 192 (T): CA 64.201 64.201 66.422 -2.221 RESID 192 (T): CB 69.159 69.159 68.450 0.709 RESID 192 (T): H 8.139 8.139 7.772 0.367 RESID 193 (T): N 115.788 115.788 119.265 -3.477 RESID 193 (T): HA 4.217 4.217 4.079 0.138 RESID 193 (T): CA 63.839 63.839 66.010 -2.171 RESID 193 (T): CB 69.002 69.002 68.671 0.331 RESID 193 (T): H 7.843 7.843 7.971 -0.128 RESID 194 (K): N 120.872 120.872 118.182 2.690 RESID 194 (K): HA 4.339 4.339 4.483 -0.144 RESID 194 (K): CA 56.454 56.454 54.955 1.499 RESID 194 (K): CB 32.636 32.636 32.149 0.487 RESID 194 (K): H 7.739 7.739 7.567 0.172 RESID 195 (G): N 108.815 108.815 108.662 0.153 RESID 195 (G): CA 45.511 45.511 45.958 -0.447 RESID 195 (G): H 8.041 8.041 7.648 0.393 RESID 196 (E): N 120.018 120.018 119.294 0.724 RESID 196 (E): HA 4.209 4.209 4.418 -0.209 RESID 196 (E): CA 55.742 55.742 55.184 0.558 RESID 196 (E): CB 30.673 30.673 31.951 -1.278 RESID 196 (E): H 7.605 7.605 8.420 -0.815 RESID 197 (N): N 119.624 119.624 118.762 0.862 RESID 197 (N): HA 4.621 4.621 4.997 -0.376 RESID 197 (N): CA 52.828 52.828 52.615 0.212 RESID 197 (N): CB 40.491 40.491 39.865 0.626 RESID 197 (N): H 8.389 8.389 8.520 -0.131 RESID 198 (F): N 121.886 121.886 119.346 2.540 RESID 198 (F): HA 5.266 5.266 5.015 0.251 RESID 198 (F): CA 56.827 56.827 55.921 0.906 RESID 198 (F): CB 40.098 40.098 40.980 -0.882 RESID 198 (F): H 8.604 8.604 7.923 0.681 RESID 199 (T): N 116.137 116.137 113.082 3.055 RESID 199 (T): HA 4.604 4.604 4.546 0.058 RESID 199 (T): CA 60.455 60.455 60.185 0.270 RESID 199 (T): CB 72.222 72.222 71.460 0.762 RESID 199 (T): H 9.532 9.532 9.066 0.466 RESID 200 (E): N 119.964 119.964 121.620 -1.656 RESID 200 (E): HA 4.051 4.051 4.129 -0.078 RESID 200 (E): CA 59.877 59.877 60.345 -0.468 RESID 200 (E): CB 28.787 28.787 29.056 -0.269 RESID 200 (E): H 9.094 9.094 8.982 0.112 RESID 201 (T): N 116.175 116.175 116.677 -0.502 RESID 201 (T): HA 3.777 3.777 4.174 -0.397 RESID 201 (T): CA 66.979 66.979 66.271 0.708 RESID 201 (T): CB 68.609 68.609 68.434 0.175 RESID 201 (T): H 7.908 7.908 8.184 -0.276 RESID 202 (D): N 119.979 119.979 123.235 -3.256 RESID 202 (D): HA 4.606 4.606 4.808 -0.202 RESID 202 (D): CA 58.057 58.057 57.930 0.127 RESID 202 (D): CB 41.747 41.747 40.743 1.004 RESID 202 (D): H 7.440 7.440 8.102 -0.662 RESID 203 (V): N 119.217 119.217 119.755 -0.538 RESID 203 (V): HA 3.235 3.235 3.712 -0.476 RESID 203 (V): CA 67.951 67.951 66.514 1.437 RESID 203 (V): CB 31.269 31.269 31.624 -0.355 RESID 203 (V): H 8.181 8.181 7.917 0.264 RESID 204 (K): N 119.368 119.368 120.098 -0.730 RESID 204 (K): HA 4.053 4.053 4.152 -0.099 RESID 204 (K): CA 59.526 59.526 59.530 -0.004 RESID 204 (K): CB 32.165 32.165 32.483 -0.318 RESID 204 (K): H 7.766 7.766 7.529 0.237 RESID 205 (M): N 118.449 118.449 118.763 -0.314 RESID 205 (M): HA 4.212 4.212 4.372 -0.160 RESID 205 (M): CA 59.932 59.932 58.213 1.719 RESID 205 (M): CB 33.078 33.078 32.494 0.584 RESID 205 (M): H 8.208 8.208 8.570 -0.362 RESID 206 (M): N 118.457 118.457 116.039 2.418 RESID 206 (M): HA 3.628 3.628 4.439 -0.811 RESID 206 (M): CA 60.147 60.147 59.497 0.650 RESID 206 (M): CB 32.777 32.777 31.878 0.899 RESID 206 (M): H 8.731 8.731 8.918 -0.187 RESID 207 (E): N 119.394 119.394 121.137 -1.743 RESID 207 (E): HA 3.672 3.672 4.073 -0.401 RESID 207 (E): CA 60.742 60.742 59.306 1.436 RESID 207 (E): CB 28.448 28.448 29.727 -1.279 RESID 207 (E): H 8.650 8.650 8.411 0.239 RESID 208 (R): N 117.131 117.131 119.842 -2.711 RESID 208 (R): HA 4.163 4.163 4.212 -0.049 RESID 208 (R): CA 58.283 58.283 58.210 0.073 RESID 208 (R): CB 30.101 30.101 29.915 0.186 RESID 208 (R): H 7.205 7.205 7.837 -0.632 RESID 209 (M): N 120.120 120.120 118.093 2.027 RESID 209 (M): HA 3.852 3.852 4.021 -0.169 RESID 209 (M): CA 59.571 59.571 59.345 0.226 RESID 209 (M): CB 32.042 32.042 32.393 -0.351 RESID 209 (M): H 8.377 8.377 7.912 0.465 RESID 210 (V): N 119.588 119.588 115.486 4.102 RESID 210 (V): HA 3.687 3.687 3.646 0.041 RESID 210 (V): CA 66.016 66.016 65.928 0.088 RESID 210 (V): CB 31.497 31.497 31.270 0.227 RESID 210 (V): H 9.566 9.566 7.669 1.897 RESID 211 (E): N 121.174 121.174 120.948 0.226 RESID 211 (E): HA 3.566 3.566 3.947 -0.381 RESID 211 (E): CA 61.072 61.072 59.155 1.917 RESID 211 (E): CB 28.921 28.921 29.768 -0.847 RESID 211 (E): H 7.856 7.856 7.554 0.302 RESID 212 (Q): N 114.809 114.809 118.316 -3.507 RESID 212 (Q): HA 3.964 3.964 4.024 -0.060 RESID 212 (Q): CA 58.927 58.927 58.017 0.910 RESID 212 (Q): CB 27.583 27.583 28.309 -0.726 RESID 212 (Q): H 7.004 7.004 8.255 -1.251 RESID 213 (M): N 119.613 119.613 119.942 -0.329 RESID 213 (M): HA 4.146 4.146 3.997 0.149 RESID 213 (M): CA 59.842 59.842 59.952 -0.110 RESID 213 (M): CB 31.911 31.911 32.299 -0.388 RESID 213 (M): H 8.015 8.015 8.507 -0.492 RESID 214 (C): N 119.258 119.258 118.742 0.516 RESID 214 (C): HA 4.259 4.259 4.014 0.245 RESID 214 (C): CA 60.011 60.011 62.783 -2.772 RESID 214 (C): CB 42.063 42.063 25.873 16.189 RESID 214 (C): H 9.279 9.279 7.700 1.579 RESID 215 (I): N 123.891 123.891 119.877 4.014 RESID 215 (I): HA 3.546 3.546 3.563 -0.017 RESID 215 (I): CA 66.428 66.428 65.731 0.698 RESID 215 (I): CB 37.814 37.814 37.843 -0.029 RESID 215 (I): H 8.195 8.195 7.651 0.544 RESID 216 (T): N 118.815 118.815 116.103 2.712 RESID 216 (T): HA 3.918 3.918 4.008 -0.090 RESID 216 (T): CA 67.400 67.400 66.859 0.541 RESID 216 (T): CB 69.608 69.608 68.450 1.158 RESID 216 (T): H 8.091 8.091 8.474 -0.383 RESID 217 (Q): N 122.330 122.330 122.975 -0.645 RESID 217 (Q): HA 3.625 3.625 4.009 -0.384 RESID 217 (Q): CA 58.622 58.622 58.888 -0.266 RESID 217 (Q): CB 28.134 28.134 28.005 0.129 RESID 217 (Q): H 8.742 8.742 8.689 0.053 RESID 218 (Y): N 121.548 121.548 121.126 0.422 RESID 218 (Y): HA 4.532 4.532 4.042 0.490 RESID 218 (Y): CA 61.976 61.976 62.146 -0.170 RESID 218 (Y): CB 37.912 37.912 38.474 -0.562 RESID 218 (Y): H 8.565 8.565 8.264 0.301 RESID 219 (E): N 120.789 120.789 118.411 2.378 RESID 219 (E): HA 3.746 3.746 3.909 -0.163 RESID 219 (E): CA 59.356 59.356 59.759 -0.403 RESID 219 (E): CB 28.324 28.324 29.024 -0.700 RESID 219 (E): H 8.273 8.273 7.857 0.416 RESID 220 (R): N 119.196 119.196 119.872 -0.676 RESID 220 (R): HA 3.960 3.960 3.971 -0.011 RESID 220 (R): CA 59.266 59.266 59.809 -0.543 RESID 220 (R): CB 30.337 30.337 30.234 0.103 RESID 220 (R): H 7.953 7.953 8.574 -0.621 RESID 221 (E): N 118.869 118.869 118.468 0.401 RESID 221 (E): HA 4.008 4.008 4.085 -0.077 RESID 221 (E): CA 57.967 57.967 58.706 -0.739 RESID 221 (E): CB 29.708 29.708 29.350 0.358 RESID 221 (E): H 8.319 8.319 8.104 0.215 RESID 222 (S): N 115.760 115.760 116.218 -0.458 RESID 222 (S): HA 3.902 3.902 4.033 -0.131 RESID 222 (S): CA 61.231 61.231 61.948 -0.717 RESID 222 (S): CB 62.761 62.761 62.978 -0.217 RESID 222 (S): H 8.364 8.364 7.963 0.402 RESID 223 (Q): N 120.369 120.369 119.871 0.498 RESID 223 (Q): HA 4.099 4.099 4.156 -0.057 RESID 223 (Q): CA 58.114 58.114 58.065 0.049 RESID 223 (Q): CB 28.370 28.370 28.595 -0.225 RESID 223 (Q): H 7.604 7.604 8.291 -0.687 RESID 224 (A): N 120.824 120.824 121.331 -0.507 RESID 224 (A): HA 4.152 4.152 4.072 0.080 RESID 224 (A): CA 54.154 54.154 54.240 -0.086 RESID 224 (A): CB 18.645 18.645 18.163 0.482 RESID 224 (A): H 7.505 7.505 7.920 -0.415 RESID 225 (Y): N 119.164 119.164 119.140 0.024 RESID 225 (Y): HA 4.172 4.172 4.109 0.063 RESID 225 (Y): CA 60.252 60.252 60.914 -0.662 RESID 225 (Y): CB 38.994 38.994 39.431 -0.437 RESID 225 (Y): H 7.990 7.990 7.432 0.558 RESID 226 (Y): N 118.218 118.218 117.519 0.699 RESID 226 (Y): HA 4.355 4.355 4.642 -0.287 RESID 226 (Y): CA 59.120 59.120 57.159 1.961 RESID 226 (Y): CB 38.207 38.207 38.659 -0.452 RESID 226 (Y): H 7.897 7.897 7.639 0.258 RESID 227 (Q): N 119.608 119.608 121.946 -2.338 RESID 227 (Q): HA 4.213 4.213 4.430 -0.217 RESID 227 (Q): CA 56.350 56.350 56.361 -0.011 RESID 227 (Q): CB 28.912 28.912 29.704 -0.792 RESID 227 (Q): H 7.847 7.847 8.534 -0.687 RESID 228 (R): N 120.799 120.799 120.511 0.288 RESID 228 (R): HA 4.244 4.244 4.595 -0.351 RESID 228 (R): CA 56.793 56.793 55.271 1.522 RESID 228 (R): CB 30.731 30.731 30.129 0.602 RESID 228 (R): H 7.947 7.947 8.721 -0.774 RESID 229 (G): N 109.550 109.550 109.005 0.545 RESID 229 (G): CA 45.296 45.296 44.980 0.316 RESID 229 (G): H 8.244 8.244 8.465 -0.221 RESID 230 (S): N 115.760 115.760 114.919 0.841 RESID 230 (S): HA 4.471 4.471 4.557 -0.086 RESID 230 (S): CA 58.249 58.249 57.650 0.599 RESID 230 (S): CB 64.256 64.256 63.431 0.824 RESID 230 (S): H 8.117 8.117 8.399 -0.282 N HA C CA CB H RESID 122 (V): -3.065 0.125 ----- -0.786 1.440 -0.484 RESID 123 (G): -1.328 ----- ----- 0.443 ----- -0.145 RESID 124 (G): -0.035 ----- ----- 1.113 ----- 0.490 RESID 125 (L): -0.668 -0.070 ----- 0.251 0.490 -0.198 RESID 126 (G): -1.194 ----- ----- 0.719 ----- -0.463 RESID 127 (G): -5.635 ----- ----- 0.506 ----- -0.236 RESID 128 (Y): -2.380 -0.084 ----- 0.648 1.042 0.032 RESID 129 (M): -1.549 -0.130 ----- -0.127 1.180 0.206 RESID 130 (L): -8.016 -0.715 ----- -0.862 0.990 -0.706 RESID 131 (G): 2.884 ----- ----- -0.693 ----- 1.010 RESID 132 (S): -2.501 0.440 ----- -2.414 1.446 -0.402 RESID 133 (A): 1.934 0.289 ----- -0.123 -0.205 0.710 RESID 134 (M): 3.940 0.003 ----- -0.333 1.144 0.444 RESID 135 (S): -1.231 -0.081 ----- -0.991 -0.133 0.075 RESID 136 (R): 5.700 ----- ----- 1.083 ----- 0.837 RESID 137 (P): ----- -0.161 ----- -0.696 0.153 ----- RESID 138 (I): -1.632 -0.472 ----- 1.962 -4.797 0.370 RESID 139 (I): 1.760 -0.265 ----- -1.111 -0.086 -2.345 RESID 140 (H): -5.705 0.139 ----- -0.987 -1.590 -0.410 RESID 141 (F): -2.501 -0.215 ----- 0.267 1.307 2.341 RESID 142 (G): 5.656 ----- ----- 0.319 ----- -0.083 RESID 143 (S): -3.296 -0.036 ----- -0.480 0.647 -1.407 RESID 144 (D): 3.498 -0.020 ----- 0.901 -0.341 0.032 RESID 145 (Y): -1.118 0.085 ----- -0.486 -0.675 0.843 RESID 146 (E): 1.456 -0.518 ----- 0.141 0.904 -0.621 RESID 147 (D): -1.436 0.047 ----- 1.256 -0.976 0.470 RESID 148 (R): 1.227 -0.048 ----- 0.202 -0.539 0.090 RESID 149 (Y): -0.690 -0.188 ----- 0.835 -0.145 0.061 RESID 150 (Y): 1.527 0.251 ----- 1.918 -0.264 0.506 RESID 151 (R): -1.221 0.325 ----- 1.060 -0.147 0.363 RESID 152 (E): -0.029 0.013 ----- -0.411 0.390 0.051 RESID 153 (N): -1.555 -0.506 ----- 0.769 1.494 0.282 RESID 154 (M): 1.576 -0.232 ----- 0.165 -0.893 1.077 RESID 155 (H): -2.189 -0.443 ----- 1.028 -2.138 -0.028 RESID 156 (R): 1.791 -0.505 ----- -0.039 -0.384 -0.708 RESID 157 (Y): -0.396 0.213 ----- -2.719 -3.811 -0.417 RESID 158 (P): ----- -0.217 ----- 1.246 -0.362 ----- RESID 159 (N): -3.161 0.023 ----- -2.042 -0.800 -0.332 RESID 160 (Q): -0.409 -0.285 ----- 0.251 1.663 -0.208 RESID 161 (V): -1.472 0.599 ----- -0.576 -0.881 0.413 RESID 162 (Y): 3.759 0.249 ----- 1.122 2.672 0.570 RESID 163 (Y): -7.209 ----- ----- 0.828 -0.987 -0.488 RESID 164 (R): -0.223 -0.194 ----- -0.013 -1.458 -1.584 RESID 165 (P): ----- -0.431 ----- -0.484 1.525 ----- RESID 166 (M): -0.985 ----- ----- ----- ----- 0.318 RESID 170 (S): ----- 0.446 ----- -0.215 1.182 ----- RESID 171 (N): ----- 0.066 ----- -0.072 -0.845 ----- RESID 172 (Q): 0.528 ----- ----- 3.461 -1.753 0.066 RESID 173 (N): -8.715 -0.122 ----- 0.695 -0.552 -0.573 RESID 174 (N): 0.708 ----- ----- -0.312 ----- 0.279 RESID 175 (F): ----- ----- ----- 0.051 0.109 ----- RESID 176 (V): 1.791 -0.045 ----- 2.099 1.054 1.361 RESID 177 (H): -1.025 -0.037 ----- 0.314 -1.521 0.880 RESID 178 (D): -1.943 0.234 ----- -0.586 0.251 -0.655 RESID 179 (C): 3.266 -0.139 ----- -1.796 14.852 0.298 RESID 180 (V): 1.764 -0.066 ----- -0.311 0.853 1.697 RESID 181 (N): -2.455 -0.173 ----- 0.177 0.466 -0.494 RESID 182 (I): -0.539 -0.061 ----- -1.604 0.051 0.497 RESID 183 (T): 0.601 -0.084 ----- 1.496 -0.248 -0.048 RESID 184 (I): -0.832 -0.149 ----- 1.431 -0.161 -0.152 RESID 185 (K): 1.952 ----- ----- 1.296 0.387 0.363 RESID 186 (Q): -2.746 0.107 ----- -1.039 0.127 0.107 RESID 187 (H): 0.013 0.396 ----- -0.904 0.763 -0.200 RESID 188 (T): -1.924 0.636 ----- 0.126 0.677 0.569 RESID 189 (V): -0.697 0.333 ----- -2.129 0.990 -0.018 RESID 190 (T): 0.229 0.212 ----- -2.386 0.791 0.433 RESID 191 (T): 1.334 0.105 ----- -1.290 0.635 0.616 RESID 192 (T): -1.971 -0.052 ----- -2.221 0.709 0.367 RESID 193 (T): -3.477 0.138 ----- -2.171 0.331 -0.128 RESID 194 (K): 2.690 -0.144 ----- 1.499 0.487 0.172 RESID 195 (G): 0.153 ----- ----- -0.447 ----- 0.393 RESID 196 (E): 0.724 -0.209 ----- 0.558 -1.278 -0.815 RESID 197 (N): 0.862 -0.376 ----- 0.212 0.626 -0.131 RESID 198 (F): 2.540 0.251 ----- 0.906 -0.882 0.681 RESID 199 (T): 3.055 0.058 ----- 0.270 0.762 0.466 RESID 200 (E): -1.656 -0.078 ----- -0.468 -0.269 0.112 RESID 201 (T): -0.502 -0.397 ----- 0.708 0.175 -0.276 RESID 202 (D): -3.256 -0.202 ----- 0.127 1.004 -0.662 RESID 203 (V): -0.538 -0.476 ----- 1.437 -0.355 0.264 RESID 204 (K): -0.730 -0.099 ----- -0.004 -0.318 0.237 RESID 205 (M): -0.314 -0.160 ----- 1.719 0.584 -0.362 RESID 206 (M): 2.418 -0.811 ----- 0.650 0.899 -0.187 RESID 207 (E): -1.743 -0.401 ----- 1.436 -1.279 0.239 RESID 208 (R): -2.711 -0.049 ----- 0.073 0.186 -0.632 RESID 209 (M): 2.027 -0.169 ----- 0.226 -0.351 0.465 RESID 210 (V): 4.102 0.041 ----- 0.088 0.227 1.897 RESID 211 (E): 0.226 -0.381 ----- 1.917 -0.847 0.302 RESID 212 (Q): -3.507 -0.060 ----- 0.910 -0.726 -1.251 RESID 213 (M): -0.329 0.149 ----- -0.110 -0.388 -0.492 RESID 214 (C): 0.516 0.245 ----- -2.772 16.189 1.579 RESID 215 (I): 4.014 -0.017 ----- 0.698 -0.029 0.544 RESID 216 (T): 2.712 -0.090 ----- 0.541 1.158 -0.383 RESID 217 (Q): -0.645 -0.384 ----- -0.266 0.129 0.053 RESID 218 (Y): 0.422 0.490 ----- -0.170 -0.562 0.301 RESID 219 (E): 2.378 -0.163 ----- -0.403 -0.700 0.416 RESID 220 (R): -0.676 -0.011 ----- -0.543 0.103 -0.621 RESID 221 (E): 0.401 -0.077 ----- -0.739 0.358 0.215 RESID 222 (S): -0.458 -0.131 ----- -0.717 -0.217 0.402 RESID 223 (Q): 0.498 -0.057 ----- 0.049 -0.225 -0.687 RESID 224 (A): -0.507 0.080 ----- -0.086 0.482 -0.415 RESID 225 (Y): 0.024 0.063 ----- -0.662 -0.437 0.558 RESID 226 (Y): 0.699 -0.287 ----- 1.961 -0.452 0.258 RESID 227 (Q): -2.338 -0.217 ----- -0.011 -0.792 -0.687 RESID 228 (R): 0.288 -0.351 ----- 1.522 0.602 -0.774 RESID 229 (G): 0.545 ----- ----- 0.316 ----- -0.221 RESID 230 (S): 0.841 -0.086 ----- 0.599 0.824 -0.282 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 101 Average Difference: 0.303 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 108 Average Difference: 0.066 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 106 Average Difference: -0.076 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 2.478 ppm Count: 96 Average Difference: -0.319 +/- 2.470 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 101 Average Difference: -0.060 +/- 0.684 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 124.969 -5.345 RESID 121 (V): HA 4.111 4.111 4.357 -0.246 RESID 121 (V): CA 62.163 62.163 62.855 -0.692 RESID 121 (V): CB 32.473 32.473 31.201 1.272 RESID 121 (V): H 8.091 8.091 8.547 -0.456 RESID 122 (V): N 124.582 124.582 124.803 -0.221 RESID 122 (V): HA 4.070 4.070 4.337 -0.267 RESID 122 (V): CA 62.427 62.427 62.197 0.230 RESID 122 (V): CB 32.655 32.655 34.965 -2.311 RESID 122 (V): H 8.224 8.224 7.865 0.359 RESID 123 (G): N 113.420 113.420 116.578 -3.158 RESID 123 (G): CA 45.376 45.376 45.308 0.068 RESID 123 (G): H 8.528 8.528 8.901 -0.373 RESID 124 (G): N 108.438 108.438 108.667 -0.229 RESID 124 (G): CA 45.342 45.342 45.664 -0.322 RESID 124 (G): H 8.228 8.228 7.805 0.423 RESID 125 (L): N 121.917 121.917 121.303 0.614 RESID 125 (L): HA 4.344 4.344 4.798 -0.454 RESID 125 (L): CA 54.900 54.900 55.111 -0.211 RESID 125 (L): CB 42.609 42.609 42.732 -0.123 RESID 125 (L): H 8.171 8.171 7.984 0.187 RESID 126 (G): N 109.965 109.965 105.993 3.972 RESID 126 (G): CA 46.197 46.197 44.958 1.239 RESID 126 (G): H 8.468 8.468 8.902 -0.434 RESID 127 (G): N 108.830 108.830 108.813 0.017 RESID 127 (G): CA 45.163 45.163 44.567 0.596 RESID 127 (G): H 8.282 8.282 8.340 -0.058 RESID 128 (Y): N 117.667 117.667 119.361 -1.694 RESID 128 (Y): HA 4.468 4.468 4.577 -0.109 RESID 128 (Y): CA 58.046 58.046 57.035 1.011 RESID 128 (Y): CB 40.257 40.257 40.206 0.051 RESID 128 (Y): H 7.700 7.700 7.616 0.084 RESID 129 (M): N 120.799 120.799 121.196 -0.397 RESID 129 (M): HA 4.501 4.501 4.519 -0.018 RESID 129 (M): CA 53.699 53.699 53.317 0.382 RESID 129 (M): CB 34.459 34.459 32.722 1.737 RESID 129 (M): H 8.984 8.984 9.023 -0.039 RESID 130 (L): N 121.559 121.559 125.040 -3.481 RESID 130 (L): HA 4.460 4.460 4.839 -0.379 RESID 130 (L): CA 53.104 53.104 53.350 -0.246 RESID 130 (L): CB 43.706 43.706 44.280 -0.574 RESID 130 (L): H 8.037 8.037 8.503 -0.466 RESID 131 (G): N 114.981 114.981 112.921 2.060 RESID 131 (G): CA 44.810 44.810 44.760 0.050 RESID 131 (G): H 9.293 9.293 9.055 0.238 RESID 132 (S): N 113.682 113.682 116.168 -2.486 RESID 132 (S): HA 4.391 4.391 4.234 0.157 RESID 132 (S): CA 58.520 58.520 59.444 -0.924 RESID 132 (S): CB 64.166 64.166 63.253 0.913 RESID 132 (S): H 8.348 8.348 8.670 -0.322 RESID 133 (A): N 125.770 125.770 121.438 4.332 RESID 133 (A): HA 4.384 4.384 4.210 0.174 RESID 133 (A): CA 52.931 52.931 52.564 0.367 RESID 133 (A): CB 18.465 18.465 18.982 -0.517 RESID 133 (A): H 8.755 8.755 7.651 1.104 RESID 134 (M): N 120.750 120.750 120.135 0.615 RESID 134 (M): HA 4.734 4.734 4.786 -0.052 RESID 134 (M): CA 53.845 53.845 54.834 -0.989 RESID 134 (M): CB 37.222 37.222 35.004 2.218 RESID 134 (M): H 8.676 8.676 8.675 0.001 RESID 135 (S): N 116.137 116.137 119.382 -3.245 RESID 135 (S): HA 4.309 4.309 4.347 -0.038 RESID 135 (S): CA 59.074 59.074 59.772 -0.698 RESID 135 (S): CB 63.575 63.575 63.577 -0.002 RESID 135 (S): H 8.416 8.416 8.619 -0.203 RESID 136 (R): N 126.711 126.711 119.563 7.148 RESID 136 (R): CA 54.895 54.895 54.179 0.716 RESID 136 (R): H 8.580 8.580 7.995 0.585 RESID 137 (P): HA 4.413 4.413 4.596 -0.183 RESID 137 (P): CA 62.145 62.145 62.582 -0.437 RESID 137 (P): CB 32.271 32.271 32.487 -0.216 RESID 138 (I): N 122.330 122.330 122.704 -0.374 RESID 138 (I): HA 4.139 4.139 4.370 -0.231 RESID 138 (I): CA 60.892 60.892 58.994 1.898 RESID 138 (I): CB 36.300 36.300 41.330 -5.030 RESID 138 (I): H 8.670 8.670 8.332 0.338 RESID 139 (I): N 126.938 126.938 124.503 2.435 RESID 139 (I): HA 3.890 3.890 4.045 -0.155 RESID 139 (I): CA 58.520 58.520 59.873 -1.353 RESID 139 (I): CB 38.829 38.829 39.145 -0.317 RESID 139 (I): H 6.219 6.219 7.662 -1.443 RESID 140 (H): N 121.930 121.930 126.681 -4.751 RESID 140 (H): HA 4.935 4.935 4.760 0.175 RESID 140 (H): CA 54.082 54.082 55.658 -1.576 RESID 140 (H): CB 29.585 29.585 31.186 -1.601 RESID 140 (H): H 8.180 8.180 8.226 -0.046 RESID 141 (F): N 124.229 124.229 126.171 -1.942 RESID 141 (F): HA 4.302 4.302 4.845 -0.543 RESID 141 (F): CA 59.367 59.367 58.230 1.137 RESID 141 (F): CB 41.594 41.594 39.966 1.628 RESID 141 (F): H 10.365 10.365 8.589 1.776 RESID 142 (G): N 108.824 108.824 102.816 6.008 RESID 142 (G): CA 45.714 45.714 45.397 0.317 RESID 142 (G): H 8.965 8.965 8.313 0.652 RESID 143 (S): N 111.850 111.850 116.178 -4.328 RESID 143 (S): HA 4.770 4.770 4.743 0.027 RESID 143 (S): CA 56.657 56.657 57.184 -0.527 RESID 143 (S): CB 66.165 66.165 66.215 -0.050 RESID 143 (S): H 7.257 7.257 8.172 -0.915 RESID 144 (D): N 124.733 124.733 124.068 0.665 RESID 144 (D): HA 4.470 4.470 4.392 0.078 RESID 144 (D): CA 57.549 57.549 56.662 0.887 RESID 144 (D): CB 40.505 40.505 40.740 -0.235 RESID 144 (D): H 9.003 9.003 9.065 -0.062 RESID 145 (Y): N 118.819 118.819 119.917 -1.098 RESID 145 (Y): HA 4.168 4.168 4.097 0.071 RESID 145 (Y): CA 61.468 61.468 61.756 -0.288 RESID 145 (Y): CB 37.912 37.912 38.454 -0.542 RESID 145 (Y): H 8.534 8.534 8.270 0.264 RESID 146 (E): N 119.247 119.247 117.399 1.848 RESID 146 (E): HA 3.565 3.565 4.001 -0.436 RESID 146 (E): CA 59.808 59.808 59.808 -0.000 RESID 146 (E): CB 30.059 30.059 29.170 0.889 RESID 146 (E): H 7.675 7.675 8.321 -0.646 RESID 147 (D): N 119.643 119.643 120.926 -1.283 RESID 147 (D): HA 4.646 4.646 4.714 -0.068 RESID 147 (D): CA 58.503 58.503 56.785 1.718 RESID 147 (D): CB 40.171 40.171 41.307 -1.136 RESID 147 (D): H 8.200 8.200 7.533 0.667 RESID 148 (R): N 120.244 120.244 120.084 0.160 RESID 148 (R): HA 4.000 4.000 4.047 -0.047 RESID 148 (R): CA 59.636 59.636 58.641 0.995 RESID 148 (R): CB 30.059 30.059 29.852 0.206 RESID 148 (R): H 8.178 8.178 8.672 -0.494 RESID 149 (Y): N 121.408 121.408 120.514 0.894 RESID 149 (Y): HA 3.803 3.803 4.137 -0.334 RESID 149 (Y): CA 62.247 62.247 61.439 0.808 RESID 149 (Y): CB 38.118 38.118 38.405 -0.287 RESID 149 (Y): H 8.283 8.283 7.957 0.326 RESID 150 (Y): N 120.797 120.797 119.984 0.813 RESID 150 (Y): HA 4.068 4.068 4.144 -0.076 RESID 150 (Y): CA 63.117 63.117 61.952 1.165 RESID 150 (Y): CB 38.257 38.257 38.554 -0.297 RESID 150 (Y): H 8.948 8.948 7.928 1.020 RESID 151 (R): N 118.057 118.057 116.989 1.068 RESID 151 (R): HA 3.909 3.909 3.980 -0.071 RESID 151 (R): CA 60.050 60.050 58.137 1.913 RESID 151 (R): CB 29.901 29.901 29.288 0.613 RESID 151 (R): H 7.976 7.976 8.227 -0.251 RESID 152 (E): N 116.916 116.916 117.873 -0.957 RESID 152 (E): HA 4.049 4.049 4.182 -0.133 RESID 152 (E): CA 58.125 58.125 58.421 -0.296 RESID 152 (E): CB 29.743 29.743 29.813 -0.070 RESID 152 (E): H 8.162 8.162 7.459 0.703 RESID 153 (N): N 114.867 114.867 118.116 -3.249 RESID 153 (N): HA 4.231 4.231 4.245 -0.014 RESID 153 (N): CA 54.800 54.800 54.877 -0.076 RESID 153 (N): CB 41.041 41.041 38.299 2.742 RESID 153 (N): H 7.602 7.602 7.720 -0.118 RESID 154 (M): N 119.633 119.633 117.043 2.590 RESID 154 (M): HA 3.339 3.339 3.792 -0.453 RESID 154 (M): CA 59.333 59.333 58.293 1.040 RESID 154 (M): CB 30.533 30.533 31.347 -0.814 RESID 154 (M): H 8.105 8.105 8.054 0.051 RESID 155 (H): N 115.385 115.385 115.331 0.054 RESID 155 (H): HA 4.088 4.088 4.338 -0.250 RESID 155 (H): CA 57.809 57.809 57.882 -0.073 RESID 155 (H): CB 27.373 27.373 29.954 -2.581 RESID 155 (H): H 8.026 8.026 7.159 0.867 RESID 156 (R): N 118.115 118.115 117.326 0.789 RESID 156 (R): HA 4.094 4.094 4.272 -0.178 RESID 156 (R): CA 56.183 56.183 56.348 -0.165 RESID 156 (R): CB 30.770 30.770 31.393 -0.623 RESID 156 (R): H 7.540 7.540 7.493 0.047 RESID 157 (Y): N 121.930 121.930 120.167 1.763 RESID 157 (Y): HA 4.922 4.922 4.358 0.564 RESID 157 (Y): CA 52.388 52.388 54.952 -2.564 RESID 157 (Y): CB 35.150 35.150 36.908 -1.758 RESID 157 (Y): H 7.513 7.513 7.138 0.375 RESID 158 (P): HA 4.315 4.315 4.470 -0.155 RESID 158 (P): CA 63.737 63.737 62.923 0.814 RESID 158 (P): CB 32.388 32.388 32.602 -0.214 RESID 159 (N): N 114.595 114.595 115.405 -0.810 RESID 159 (N): HA 4.655 4.655 4.832 -0.177 RESID 159 (N): CA 51.711 51.711 53.616 -1.905 RESID 159 (N): CB 38.355 38.355 40.609 -2.254 RESID 159 (N): H 8.330 8.330 8.767 -0.437 RESID 160 (Q): N 113.853 113.853 114.317 -0.464 RESID 160 (Q): HA 4.479 4.479 4.908 -0.429 RESID 160 (Q): CA 54.184 54.184 54.417 -0.233 RESID 160 (Q): CB 34.167 34.167 32.498 1.669 RESID 160 (Q): H 7.193 7.193 7.506 -0.313 RESID 161 (V): N 113.073 113.073 112.118 0.955 RESID 161 (V): HA 4.872 4.872 4.367 0.505 RESID 161 (V): CA 58.974 58.974 58.782 0.192 RESID 161 (V): CB 33.405 33.405 34.160 -0.756 RESID 161 (V): H 8.483 8.483 8.160 0.323 RESID 162 (Y): N 121.506 121.506 117.424 4.082 RESID 162 (Y): HA 5.497 5.497 5.585 -0.088 RESID 162 (Y): CA 57.041 57.041 55.857 1.184 RESID 162 (Y): CB 42.147 42.147 40.630 1.517 RESID 162 (Y): H 8.442 8.442 7.918 0.524 RESID 163 (Y): N 111.147 111.147 115.972 -4.825 RESID 163 (Y): CA 56.213 56.213 55.408 0.805 RESID 163 (Y): CB 40.270 40.270 41.081 -0.811 RESID 163 (Y): H 8.533 8.533 9.052 -0.519 RESID 164 (R): N 121.055 121.055 119.460 1.595 RESID 164 (R): HA 4.592 4.592 4.898 -0.306 RESID 164 (R): CA 53.140 53.140 53.250 -0.110 RESID 164 (R): CB 29.971 29.971 31.356 -1.385 RESID 164 (R): H 7.999 7.999 9.016 -1.017 RESID 165 (P): HA 4.490 4.490 4.495 -0.005 RESID 165 (P): CA 63.264 63.264 63.401 -0.137 RESID 165 (P): CB 32.587 32.587 31.781 0.806 RESID 166 (M): N 120.703 120.703 125.326 -4.623 RESID 166 (M): H 8.846 8.846 8.449 0.397 RESID 170 (S): HA 4.557 4.557 4.469 0.088 RESID 170 (S): CA 59.140 59.140 57.818 1.322 RESID 170 (S): CB 64.140 64.140 64.962 -0.822 RESID 171 (N): HA 4.751 4.751 4.775 -0.024 RESID 171 (N): CA 52.388 52.388 52.550 -0.161 RESID 171 (N): CB 39.935 39.935 39.820 0.115 RESID 172 (Q): N 120.384 120.384 119.332 1.052 RESID 172 (Q): CA 59.367 59.367 57.398 1.969 RESID 172 (Q): CB 29.065 29.065 28.608 0.457 RESID 172 (Q): H 8.644 8.644 8.470 0.174 RESID 173 (N): N 116.790 116.790 118.715 -1.925 RESID 173 (N): HA 4.222 4.222 4.322 -0.100 RESID 173 (N): CA 56.650 56.650 55.670 0.980 RESID 173 (N): CB 37.912 37.912 38.006 -0.094 RESID 173 (N): H 8.343 8.343 8.372 -0.029 RESID 174 (N): N 118.443 118.443 117.298 1.145 RESID 174 (N): CA 56.013 56.013 55.042 0.971 RESID 174 (N): H 8.573 8.573 8.393 0.180 RESID 175 (F): CA 60.988 60.988 61.204 -0.216 RESID 175 (F): CB 39.335 39.335 39.149 0.186 RESID 176 (V): N 120.397 120.397 118.569 1.828 RESID 176 (V): HA 3.482 3.482 3.433 0.049 RESID 176 (V): CA 67.760 67.760 65.926 1.834 RESID 176 (V): CB 32.042 32.042 30.495 1.547 RESID 176 (V): H 8.872 8.872 7.487 1.385 RESID 177 (H): N 116.896 116.896 118.386 -1.490 RESID 177 (H): HA 4.267 4.267 4.158 0.109 RESID 177 (H): CA 59.401 59.401 59.201 0.200 RESID 177 (H): CB 28.400 28.400 29.736 -1.336 RESID 177 (H): H 8.325 8.325 7.190 1.135 RESID 178 (D): N 118.617 118.617 119.994 -1.377 RESID 178 (D): HA 4.507 4.507 4.457 0.050 RESID 178 (D): CA 57.373 57.373 57.406 -0.033 RESID 178 (D): CB 41.219 41.219 40.921 0.298 RESID 178 (D): H 7.690 7.690 7.953 -0.263 RESID 179 (C): N 119.193 119.193 118.837 0.356 RESID 179 (C): HA 4.714 4.714 4.494 0.220 RESID 179 (C): CA 58.690 58.690 62.543 -3.853 RESID 179 (C): CB 40.804 40.804 26.006 14.798 RESID 179 (C): H 8.014 8.014 7.699 0.315 RESID 180 (V): N 124.999 124.999 120.512 4.487 RESID 180 (V): HA 3.616 3.616 3.521 0.095 RESID 180 (V): CA 66.078 66.078 67.148 -1.070 RESID 180 (V): CB 31.912 31.912 31.363 0.549 RESID 180 (V): H 9.061 9.061 8.032 1.029 RESID 181 (N): N 116.182 116.182 118.757 -2.575 RESID 181 (N): HA 4.280 4.280 4.381 -0.101 RESID 181 (N): CA 56.556 56.556 56.756 -0.200 RESID 181 (N): CB 38.908 38.908 38.630 0.278 RESID 181 (N): H 7.596 7.596 7.795 -0.199 RESID 182 (I): N 118.815 118.815 119.632 -0.817 RESID 182 (I): HA 3.714 3.714 3.725 -0.011 RESID 182 (I): CA 62.304 62.304 64.282 -1.978 RESID 182 (I): CB 36.703 36.703 36.594 0.109 RESID 182 (I): H 8.678 8.678 8.501 0.177 RESID 183 (T): N 118.111 118.111 117.191 0.920 RESID 183 (T): HA 4.023 4.023 4.195 -0.172 RESID 183 (T): CA 68.647 68.647 67.393 1.254 RESID 183 (T): CB 68.680 68.680 69.025 -0.345 RESID 183 (T): H 8.106 8.106 7.824 0.282 RESID 184 (I): N 120.492 120.492 121.878 -1.386 RESID 184 (I): HA 3.664 3.664 3.957 -0.293 RESID 184 (I): CA 65.418 65.418 63.295 2.123 RESID 184 (I): CB 36.531 36.531 36.599 -0.068 RESID 184 (I): H 8.430 8.430 8.727 -0.297 RESID 185 (K): N 123.000 123.000 122.075 0.925 RESID 185 (K): CA 60.147 60.147 59.191 0.955 RESID 185 (K): CB 32.429 32.429 32.093 0.336 RESID 185 (K): H 8.008 8.008 8.465 -0.457 RESID 186 (Q): N 116.514 116.514 117.621 -1.107 RESID 186 (Q): HA 3.995 3.995 3.999 -0.004 RESID 186 (Q): CA 57.741 57.741 58.484 -0.743 RESID 186 (Q): CB 28.187 28.187 28.068 0.119 RESID 186 (Q): H 8.353 8.353 8.089 0.264 RESID 187 (H): N 117.714 117.714 118.147 -0.433 RESID 187 (H): HA 4.593 4.593 4.477 0.116 RESID 187 (H): CA 58.904 58.904 60.344 -1.440 RESID 187 (H): CB 31.026 31.026 30.125 0.901 RESID 187 (H): H 8.131 8.131 7.833 0.298 RESID 188 (T): N 112.803 112.803 114.513 -1.710 RESID 188 (T): HA 4.179 4.179 4.253 -0.074 RESID 188 (T): CA 65.160 65.160 66.312 -1.153 RESID 188 (T): CB 69.167 69.167 68.624 0.544 RESID 188 (T): H 8.208 8.208 7.908 0.300 RESID 189 (V): N 122.231 122.231 122.142 0.089 RESID 189 (V): HA 3.983 3.983 3.640 0.343 RESID 189 (V): CA 65.189 65.189 66.625 -1.436 RESID 189 (V): CB 31.981 31.981 30.383 1.598 RESID 189 (V): H 7.961 7.961 8.696 -0.735 RESID 190 (T): N 115.336 115.336 114.356 0.980 RESID 190 (T): HA 4.206 4.206 4.093 0.113 RESID 190 (T): CA 64.314 64.314 66.802 -2.488 RESID 190 (T): CB 69.159 69.159 68.533 0.626 RESID 190 (T): H 8.064 8.064 7.584 0.480 RESID 191 (T): N 114.576 114.576 114.483 0.093 RESID 191 (T): HA 4.170 4.170 4.072 0.098 RESID 191 (T): CA 64.189 64.189 64.897 -0.708 RESID 191 (T): CB 69.009 69.009 68.301 0.708 RESID 191 (T): H 7.996 7.996 7.733 0.263 RESID 192 (T): N 116.916 116.916 118.325 -1.409 RESID 192 (T): HA 4.359 4.359 4.492 -0.133 RESID 192 (T): CA 64.201 64.201 65.588 -1.387 RESID 192 (T): CB 69.159 69.159 68.501 0.658 RESID 192 (T): H 8.139 8.139 8.273 -0.134 RESID 193 (T): N 115.788 115.788 119.159 -3.371 RESID 193 (T): HA 4.217 4.217 4.029 0.188 RESID 193 (T): CA 63.839 63.839 65.367 -1.528 RESID 193 (T): CB 69.002 69.002 68.806 0.196 RESID 193 (T): H 7.843 7.843 7.760 0.083 RESID 194 (K): N 120.872 120.872 119.039 1.833 RESID 194 (K): HA 4.339 4.339 4.416 -0.077 RESID 194 (K): CA 56.454 56.454 55.621 0.833 RESID 194 (K): CB 32.636 32.636 32.592 0.044 RESID 194 (K): H 7.739 7.739 7.527 0.212 RESID 195 (G): N 108.815 108.815 107.728 1.087 RESID 195 (G): CA 45.511 45.511 45.484 0.027 RESID 195 (G): H 8.041 8.041 7.986 0.055 RESID 196 (E): N 120.018 120.018 119.170 0.848 RESID 196 (E): HA 4.209 4.209 4.605 -0.396 RESID 196 (E): CA 55.742 55.742 54.601 1.141 RESID 196 (E): CB 30.673 30.673 32.746 -2.073 RESID 196 (E): H 7.605 7.605 7.880 -0.275 RESID 197 (N): N 119.624 119.624 116.293 3.331 RESID 197 (N): HA 4.621 4.621 4.676 -0.055 RESID 197 (N): CA 52.828 52.828 52.485 0.343 RESID 197 (N): CB 40.491 40.491 40.168 0.323 RESID 197 (N): H 8.389 8.389 8.217 0.172 RESID 198 (F): N 121.886 121.886 118.168 3.718 RESID 198 (F): HA 5.266 5.266 4.837 0.429 RESID 198 (F): CA 56.827 56.827 57.205 -0.378 RESID 198 (F): CB 40.098 40.098 40.112 -0.014 RESID 198 (F): H 8.604 8.604 8.368 0.236 RESID 199 (T): N 116.137 116.137 113.294 2.843 RESID 199 (T): HA 4.604 4.604 4.681 -0.077 RESID 199 (T): CA 60.455 60.455 60.884 -0.429 RESID 199 (T): CB 72.222 72.222 70.885 1.337 RESID 199 (T): H 9.532 9.532 8.811 0.721 RESID 200 (E): N 119.964 119.964 121.073 -1.109 RESID 200 (E): HA 4.051 4.051 3.995 0.056 RESID 200 (E): CA 59.877 59.877 60.550 -0.673 RESID 200 (E): CB 28.787 28.787 29.530 -0.743 RESID 200 (E): H 9.094 9.094 9.002 0.092 RESID 201 (T): N 116.175 116.175 115.383 0.792 RESID 201 (T): HA 3.777 3.777 3.990 -0.213 RESID 201 (T): CA 66.979 66.979 66.652 0.327 RESID 201 (T): CB 68.609 68.609 67.754 0.855 RESID 201 (T): H 7.908 7.908 8.102 -0.194 RESID 202 (D): N 119.979 119.979 123.379 -3.400 RESID 202 (D): HA 4.606 4.606 4.810 -0.204 RESID 202 (D): CA 58.057 58.057 58.006 0.051 RESID 202 (D): CB 41.747 41.747 40.879 0.868 RESID 202 (D): H 7.440 7.440 8.082 -0.642 RESID 203 (V): N 119.217 119.217 119.767 -0.550 RESID 203 (V): HA 3.235 3.235 3.513 -0.278 RESID 203 (V): CA 67.951 67.951 66.298 1.653 RESID 203 (V): CB 31.269 31.269 31.643 -0.374 RESID 203 (V): H 8.181 8.181 8.053 0.128 RESID 204 (K): N 119.368 119.368 119.833 -0.465 RESID 204 (K): HA 4.053 4.053 4.044 0.009 RESID 204 (K): CA 59.526 59.526 59.336 0.190 RESID 204 (K): CB 32.165 32.165 32.312 -0.147 RESID 204 (K): H 7.766 7.766 8.094 -0.328 RESID 205 (M): N 118.449 118.449 119.234 -0.785 RESID 205 (M): HA 4.212 4.212 4.329 -0.117 RESID 205 (M): CA 59.932 59.932 57.367 2.565 RESID 205 (M): CB 33.078 33.078 32.353 0.725 RESID 205 (M): H 8.208 8.208 8.521 -0.313 RESID 206 (M): N 118.457 118.457 116.268 2.189 RESID 206 (M): HA 3.628 3.628 3.770 -0.142 RESID 206 (M): CA 60.147 60.147 58.959 1.188 RESID 206 (M): CB 32.777 32.777 31.260 1.517 RESID 206 (M): H 8.731 8.731 8.233 0.498 RESID 207 (E): N 119.394 119.394 121.158 -1.764 RESID 207 (E): HA 3.672 3.672 3.946 -0.274 RESID 207 (E): CA 60.742 60.742 59.291 1.451 RESID 207 (E): CB 28.448 28.448 29.653 -1.205 RESID 207 (E): H 8.650 8.650 8.244 0.406 RESID 208 (R): N 117.131 117.131 119.588 -2.457 RESID 208 (R): HA 4.163 4.163 4.167 -0.004 RESID 208 (R): CA 58.283 58.283 58.534 -0.251 RESID 208 (R): CB 30.101 30.101 29.984 0.117 RESID 208 (R): H 7.205 7.205 7.968 -0.763 RESID 209 (M): N 120.120 120.120 117.202 2.918 RESID 209 (M): HA 3.852 3.852 4.229 -0.377 RESID 209 (M): CA 59.571 59.571 59.341 0.230 RESID 209 (M): CB 32.042 32.042 32.615 -0.573 RESID 209 (M): H 8.377 8.377 8.004 0.373 RESID 210 (V): N 119.588 119.588 116.392 3.196 RESID 210 (V): HA 3.687 3.687 3.738 -0.051 RESID 210 (V): CA 66.016 66.016 65.477 0.539 RESID 210 (V): CB 31.497 31.497 31.322 0.175 RESID 210 (V): H 9.566 9.566 7.614 1.952 RESID 211 (E): N 121.174 121.174 121.481 -0.307 RESID 211 (E): HA 3.566 3.566 3.921 -0.355 RESID 211 (E): CA 61.072 61.072 59.687 1.385 RESID 211 (E): CB 28.921 28.921 29.707 -0.786 RESID 211 (E): H 7.856 7.856 8.052 -0.196 RESID 212 (Q): N 114.809 114.809 118.240 -3.431 RESID 212 (Q): HA 3.964 3.964 4.072 -0.108 RESID 212 (Q): CA 58.927 58.927 58.063 0.864 RESID 212 (Q): CB 27.583 27.583 28.434 -0.851 RESID 212 (Q): H 7.004 7.004 8.071 -1.067 RESID 213 (M): N 119.613 119.613 122.052 -2.439 RESID 213 (M): HA 4.146 4.146 4.075 0.071 RESID 213 (M): CA 59.842 59.842 59.758 0.084 RESID 213 (M): CB 31.911 31.911 32.630 -0.719 RESID 213 (M): H 8.015 8.015 8.698 -0.683 RESID 214 (C): N 119.258 119.258 118.341 0.917 RESID 214 (C): HA 4.259 4.259 4.103 0.157 RESID 214 (C): CA 60.011 60.011 62.065 -2.054 RESID 214 (C): CB 42.063 42.063 25.844 16.219 RESID 214 (C): H 9.279 9.279 7.869 1.410 RESID 215 (I): N 123.891 123.891 120.360 3.531 RESID 215 (I): HA 3.546 3.546 3.618 -0.072 RESID 215 (I): CA 66.428 66.428 65.727 0.701 RESID 215 (I): CB 37.814 37.814 37.859 -0.045 RESID 215 (I): H 8.195 8.195 7.900 0.295 RESID 216 (T): N 118.815 118.815 117.089 1.726 RESID 216 (T): HA 3.918 3.918 4.392 -0.474 RESID 216 (T): CA 67.400 67.400 65.902 1.498 RESID 216 (T): CB 69.608 69.608 68.472 1.137 RESID 216 (T): H 8.091 8.091 8.412 -0.321 RESID 217 (Q): N 122.330 122.330 121.368 0.962 RESID 217 (Q): HA 3.625 3.625 4.065 -0.440 RESID 217 (Q): CA 58.622 58.622 58.929 -0.307 RESID 217 (Q): CB 28.134 28.134 27.979 0.155 RESID 217 (Q): H 8.742 8.742 8.775 -0.033 RESID 218 (Y): N 121.548 121.548 121.034 0.514 RESID 218 (Y): HA 4.532 4.532 4.051 0.481 RESID 218 (Y): CA 61.976 61.976 61.623 0.353 RESID 218 (Y): CB 37.912 37.912 38.451 -0.539 RESID 218 (Y): H 8.565 8.565 8.112 0.453 RESID 219 (E): N 120.789 120.789 118.540 2.249 RESID 219 (E): HA 3.746 3.746 3.812 -0.066 RESID 219 (E): CA 59.356 59.356 59.760 -0.404 RESID 219 (E): CB 28.324 28.324 29.531 -1.207 RESID 219 (E): H 8.273 8.273 7.940 0.333 RESID 220 (R): N 119.196 119.196 119.023 0.173 RESID 220 (R): HA 3.960 3.960 4.052 -0.092 RESID 220 (R): CA 59.266 59.266 58.970 0.296 RESID 220 (R): CB 30.337 30.337 29.928 0.409 RESID 220 (R): H 7.953 7.953 8.388 -0.435 RESID 221 (E): N 118.869 118.869 120.058 -1.189 RESID 221 (E): HA 4.008 4.008 3.851 0.157 RESID 221 (E): CA 57.967 57.967 58.949 -0.982 RESID 221 (E): CB 29.708 29.708 28.760 0.948 RESID 221 (E): H 8.319 8.319 8.672 -0.353 RESID 222 (S): N 115.760 115.760 114.686 1.074 RESID 222 (S): HA 3.902 3.902 4.292 -0.390 RESID 222 (S): CA 61.231 61.231 61.583 -0.352 RESID 222 (S): CB 62.761 62.761 62.864 -0.102 RESID 222 (S): H 8.364 8.364 7.757 0.607 RESID 223 (Q): N 120.369 120.369 119.458 0.911 RESID 223 (Q): HA 4.099 4.099 4.093 0.006 RESID 223 (Q): CA 58.114 58.114 58.139 -0.025 RESID 223 (Q): CB 28.370 28.370 28.501 -0.131 RESID 223 (Q): H 7.604 7.604 7.742 -0.138 RESID 224 (A): N 120.824 120.824 121.488 -0.664 RESID 224 (A): HA 4.152 4.152 4.108 0.044 RESID 224 (A): CA 54.154 54.154 54.054 0.100 RESID 224 (A): CB 18.645 18.645 18.018 0.627 RESID 224 (A): H 7.505 7.505 7.669 -0.164 RESID 225 (Y): N 119.164 119.164 116.804 2.360 RESID 225 (Y): HA 4.172 4.172 4.339 -0.167 RESID 225 (Y): CA 60.252 60.252 58.856 1.396 RESID 225 (Y): CB 38.994 38.994 38.842 0.152 RESID 225 (Y): H 7.990 7.990 7.244 0.746 RESID 226 (Y): N 118.218 118.218 118.418 -0.200 RESID 226 (Y): HA 4.355 4.355 4.276 0.079 RESID 226 (Y): CA 59.120 59.120 57.567 1.553 RESID 226 (Y): CB 38.207 38.207 37.397 0.810 RESID 226 (Y): H 7.897 7.897 7.330 0.567 RESID 227 (Q): N 119.608 119.608 125.849 -6.241 RESID 227 (Q): HA 4.213 4.213 4.388 -0.175 RESID 227 (Q): CA 56.350 56.350 55.453 0.897 RESID 227 (Q): CB 28.912 28.912 29.469 -0.557 RESID 227 (Q): H 7.847 7.847 8.230 -0.383 RESID 228 (R): N 120.799 120.799 119.419 1.380 RESID 228 (R): HA 4.244 4.244 4.276 -0.032 RESID 228 (R): CA 56.793 56.793 55.438 1.355 RESID 228 (R): CB 30.731 30.731 31.074 -0.343 RESID 228 (R): H 7.947 7.947 8.349 -0.402 RESID 229 (G): N 109.550 109.550 110.127 -0.577 RESID 229 (G): CA 45.296 45.296 44.962 0.334 RESID 229 (G): H 8.244 8.244 8.124 0.120 RESID 230 (S): N 115.760 115.760 117.180 -1.420 RESID 230 (S): HA 4.471 4.471 4.205 0.266 RESID 230 (S): CA 58.249 58.249 59.238 -0.989 RESID 230 (S): CB 64.256 64.256 63.105 1.151 RESID 230 (S): H 8.117 8.117 8.171 -0.054 N HA C CA CB H RESID 122 (V): -0.221 -0.267 ----- 0.230 -2.311 0.359 RESID 123 (G): -3.158 ----- ----- 0.068 ----- -0.373 RESID 124 (G): -0.229 ----- ----- -0.322 ----- 0.423 RESID 125 (L): 0.614 -0.454 ----- -0.211 -0.123 0.187 RESID 126 (G): 3.972 ----- ----- 1.239 ----- -0.434 RESID 127 (G): 0.017 ----- ----- 0.596 ----- -0.058 RESID 128 (Y): -1.694 -0.109 ----- 1.011 0.051 0.084 RESID 129 (M): -0.397 -0.018 ----- 0.382 1.737 -0.039 RESID 130 (L): -3.481 -0.379 ----- -0.246 -0.574 -0.466 RESID 131 (G): 2.060 ----- ----- 0.050 ----- 0.238 RESID 132 (S): -2.486 0.157 ----- -0.924 0.913 -0.322 RESID 133 (A): 4.332 0.174 ----- 0.367 -0.517 1.104 RESID 134 (M): 0.615 -0.052 ----- -0.989 2.218 0.001 RESID 135 (S): -3.245 -0.038 ----- -0.698 -0.002 -0.203 RESID 136 (R): 7.148 ----- ----- 0.716 ----- 0.585 RESID 137 (P): ----- -0.183 ----- -0.437 -0.216 ----- RESID 138 (I): -0.374 -0.231 ----- 1.898 -5.030 0.338 RESID 139 (I): 2.435 -0.155 ----- -1.353 -0.317 -1.443 RESID 140 (H): -4.751 0.175 ----- -1.576 -1.601 -0.046 RESID 141 (F): -1.942 -0.543 ----- 1.137 1.628 1.776 RESID 142 (G): 6.008 ----- ----- 0.317 ----- 0.652 RESID 143 (S): -4.328 0.027 ----- -0.527 -0.050 -0.915 RESID 144 (D): 0.665 0.078 ----- 0.887 -0.235 -0.062 RESID 145 (Y): -1.098 0.071 ----- -0.288 -0.542 0.264 RESID 146 (E): 1.848 -0.436 ----- -0.000 0.889 -0.646 RESID 147 (D): -1.283 -0.068 ----- 1.718 -1.136 0.667 RESID 148 (R): 0.160 -0.047 ----- 0.995 0.206 -0.494 RESID 149 (Y): 0.894 -0.334 ----- 0.808 -0.287 0.326 RESID 150 (Y): 0.813 -0.076 ----- 1.165 -0.297 1.020 RESID 151 (R): 1.068 -0.071 ----- 1.913 0.613 -0.251 RESID 152 (E): -0.957 -0.133 ----- -0.296 -0.070 0.703 RESID 153 (N): -3.249 -0.014 ----- -0.076 2.742 -0.118 RESID 154 (M): 2.590 -0.453 ----- 1.040 -0.814 0.051 RESID 155 (H): 0.054 -0.250 ----- -0.073 -2.581 0.867 RESID 156 (R): 0.789 -0.178 ----- -0.165 -0.623 0.047 RESID 157 (Y): 1.763 0.564 ----- -2.564 -1.758 0.375 RESID 158 (P): ----- -0.155 ----- 0.814 -0.214 ----- RESID 159 (N): -0.810 -0.177 ----- -1.905 -2.254 -0.437 RESID 160 (Q): -0.464 -0.429 ----- -0.233 1.669 -0.313 RESID 161 (V): 0.955 0.505 ----- 0.192 -0.756 0.323 RESID 162 (Y): 4.082 -0.088 ----- 1.184 1.517 0.524 RESID 163 (Y): -4.825 ----- ----- 0.805 -0.811 -0.519 RESID 164 (R): 1.595 -0.306 ----- -0.110 -1.385 -1.017 RESID 165 (P): ----- -0.005 ----- -0.137 0.806 ----- RESID 166 (M): -4.623 ----- ----- ----- ----- 0.397 RESID 170 (S): ----- 0.088 ----- 1.322 -0.822 ----- RESID 171 (N): ----- -0.024 ----- -0.161 0.115 ----- RESID 172 (Q): 1.052 ----- ----- 1.969 0.457 0.174 RESID 173 (N): -1.925 -0.100 ----- 0.980 -0.094 -0.029 RESID 174 (N): 1.145 ----- ----- 0.971 ----- 0.180 RESID 175 (F): ----- ----- ----- -0.216 0.186 ----- RESID 176 (V): 1.828 0.049 ----- 1.834 1.547 1.385 RESID 177 (H): -1.490 0.109 ----- 0.200 -1.336 1.135 RESID 178 (D): -1.377 0.050 ----- -0.033 0.298 -0.263 RESID 179 (C): 0.356 0.220 ----- -3.853 14.798 0.315 RESID 180 (V): 4.487 0.095 ----- -1.070 0.549 1.029 RESID 181 (N): -2.575 -0.101 ----- -0.200 0.278 -0.199 RESID 182 (I): -0.817 -0.011 ----- -1.978 0.109 0.177 RESID 183 (T): 0.920 -0.172 ----- 1.254 -0.345 0.282 RESID 184 (I): -1.386 -0.293 ----- 2.123 -0.068 -0.297 RESID 185 (K): 0.925 ----- ----- 0.955 0.336 -0.457 RESID 186 (Q): -1.107 -0.004 ----- -0.743 0.119 0.264 RESID 187 (H): -0.433 0.116 ----- -1.440 0.901 0.298 RESID 188 (T): -1.710 -0.074 ----- -1.153 0.544 0.300 RESID 189 (V): 0.089 0.343 ----- -1.436 1.598 -0.735 RESID 190 (T): 0.980 0.113 ----- -2.488 0.626 0.480 RESID 191 (T): 0.093 0.098 ----- -0.708 0.708 0.263 RESID 192 (T): -1.409 -0.133 ----- -1.387 0.658 -0.134 RESID 193 (T): -3.371 0.188 ----- -1.528 0.196 0.083 RESID 194 (K): 1.833 -0.077 ----- 0.833 0.044 0.212 RESID 195 (G): 1.087 ----- ----- 0.027 ----- 0.055 RESID 196 (E): 0.848 -0.396 ----- 1.141 -2.073 -0.275 RESID 197 (N): 3.331 -0.055 ----- 0.343 0.323 0.172 RESID 198 (F): 3.718 0.429 ----- -0.378 -0.014 0.236 RESID 199 (T): 2.843 -0.077 ----- -0.429 1.337 0.721 RESID 200 (E): -1.109 0.056 ----- -0.673 -0.743 0.092 RESID 201 (T): 0.792 -0.213 ----- 0.327 0.855 -0.194 RESID 202 (D): -3.400 -0.204 ----- 0.051 0.868 -0.642 RESID 203 (V): -0.550 -0.278 ----- 1.653 -0.374 0.128 RESID 204 (K): -0.465 0.009 ----- 0.190 -0.147 -0.328 RESID 205 (M): -0.785 -0.117 ----- 2.565 0.725 -0.313 RESID 206 (M): 2.189 -0.142 ----- 1.188 1.517 0.498 RESID 207 (E): -1.764 -0.274 ----- 1.451 -1.205 0.406 RESID 208 (R): -2.457 -0.004 ----- -0.251 0.117 -0.763 RESID 209 (M): 2.918 -0.377 ----- 0.230 -0.573 0.373 RESID 210 (V): 3.196 -0.051 ----- 0.539 0.175 1.952 RESID 211 (E): -0.307 -0.355 ----- 1.385 -0.786 -0.196 RESID 212 (Q): -3.431 -0.108 ----- 0.864 -0.851 -1.067 RESID 213 (M): -2.439 0.071 ----- 0.084 -0.719 -0.683 RESID 214 (C): 0.917 0.157 ----- -2.054 16.219 1.410 RESID 215 (I): 3.531 -0.072 ----- 0.701 -0.045 0.295 RESID 216 (T): 1.726 -0.474 ----- 1.498 1.137 -0.321 RESID 217 (Q): 0.962 -0.440 ----- -0.307 0.155 -0.033 RESID 218 (Y): 0.514 0.481 ----- 0.353 -0.539 0.453 RESID 219 (E): 2.249 -0.066 ----- -0.404 -1.207 0.333 RESID 220 (R): 0.173 -0.092 ----- 0.296 0.409 -0.435 RESID 221 (E): -1.189 0.157 ----- -0.982 0.948 -0.353 RESID 222 (S): 1.074 -0.390 ----- -0.352 -0.102 0.607 RESID 223 (Q): 0.911 0.006 ----- -0.025 -0.131 -0.138 RESID 224 (A): -0.664 0.044 ----- 0.100 0.627 -0.164 RESID 225 (Y): 2.360 -0.167 ----- 1.396 0.152 0.746 RESID 226 (Y): -0.200 0.079 ----- 1.553 0.810 0.567 RESID 227 (Q): -6.241 -0.175 ----- 0.897 -0.557 -0.383 RESID 228 (R): 1.380 -0.032 ----- 1.355 -0.343 -0.402 RESID 229 (G): -0.577 ----- ----- 0.334 ----- 0.120 RESID 230 (S): -1.420 0.266 ----- -0.989 1.151 -0.054 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 101 Average Difference: -0.013 +/- 2.423 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 108 Average Difference: 0.073 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 106 Average Difference: -0.127 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 2.494 ppm Count: 96 Average Difference: -0.315 +/- 2.487 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 101 Average Difference: -0.095 +/- 0.574 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 121.726 -2.102 RESID 121 (V): HA 4.111 4.111 4.150 -0.039 RESID 121 (V): CA 62.163 62.163 63.394 -1.231 RESID 121 (V): CB 32.473 32.473 31.903 0.570 RESID 121 (V): H 8.091 8.091 8.259 -0.168 RESID 122 (V): N 124.582 124.582 124.906 -0.324 RESID 122 (V): HA 4.070 4.070 3.909 0.161 RESID 122 (V): CA 62.427 62.427 62.627 -0.200 RESID 122 (V): CB 32.655 32.655 32.197 0.458 RESID 122 (V): H 8.224 8.224 8.647 -0.423 RESID 123 (G): N 113.420 113.420 113.841 -0.421 RESID 123 (G): CA 45.376 45.376 45.605 -0.229 RESID 123 (G): H 8.528 8.528 8.732 -0.204 RESID 124 (G): N 108.438 108.438 110.682 -2.244 RESID 124 (G): CA 45.342 45.342 45.422 -0.081 RESID 124 (G): H 8.228 8.228 8.160 0.068 RESID 125 (L): N 121.917 121.917 124.266 -2.349 RESID 125 (L): HA 4.344 4.344 4.634 -0.290 RESID 125 (L): CA 54.900 54.900 53.852 1.048 RESID 125 (L): CB 42.609 42.609 42.820 -0.211 RESID 125 (L): H 8.171 8.171 7.991 0.180 RESID 126 (G): N 109.965 109.965 110.356 -0.391 RESID 126 (G): CA 46.197 46.197 45.662 0.535 RESID 126 (G): H 8.468 8.468 8.656 -0.188 RESID 127 (G): N 108.830 108.830 107.646 1.184 RESID 127 (G): CA 45.163 45.163 44.543 0.620 RESID 127 (G): H 8.282 8.282 7.623 0.659 RESID 128 (Y): N 117.667 117.667 121.092 -3.425 RESID 128 (Y): HA 4.468 4.468 4.469 -0.001 RESID 128 (Y): CA 58.046 58.046 57.081 0.965 RESID 128 (Y): CB 40.257 40.257 40.649 -0.392 RESID 128 (Y): H 7.700 7.700 8.034 -0.334 RESID 129 (M): N 120.799 120.799 123.484 -2.685 RESID 129 (M): HA 4.501 4.501 4.435 0.066 RESID 129 (M): CA 53.699 53.699 54.689 -0.990 RESID 129 (M): CB 34.459 34.459 32.512 1.947 RESID 129 (M): H 8.984 8.984 8.771 0.213 RESID 130 (L): N 121.559 121.559 129.946 -8.387 RESID 130 (L): HA 4.460 4.460 4.806 -0.346 RESID 130 (L): CA 53.104 53.104 54.362 -1.258 RESID 130 (L): CB 43.706 43.706 42.499 1.207 RESID 130 (L): H 8.037 8.037 8.296 -0.259 RESID 131 (G): N 114.981 114.981 115.561 -0.580 RESID 131 (G): CA 44.810 44.810 44.567 0.243 RESID 131 (G): H 9.293 9.293 8.915 0.378 RESID 132 (S): N 113.682 113.682 116.712 -3.030 RESID 132 (S): HA 4.391 4.391 4.420 -0.029 RESID 132 (S): CA 58.520 58.520 58.938 -0.418 RESID 132 (S): CB 64.166 64.166 63.579 0.587 RESID 132 (S): H 8.348 8.348 9.221 -0.873 RESID 133 (A): N 125.770 125.770 129.683 -3.913 RESID 133 (A): HA 4.384 4.384 4.336 0.048 RESID 133 (A): CA 52.931 52.931 51.916 1.015 RESID 133 (A): CB 18.465 18.465 19.707 -1.242 RESID 133 (A): H 8.755 8.755 8.486 0.269 RESID 134 (M): N 120.750 120.750 121.718 -0.968 RESID 134 (M): HA 4.734 4.734 4.557 0.177 RESID 134 (M): CA 53.845 53.845 54.501 -0.656 RESID 134 (M): CB 37.222 37.222 33.806 3.416 RESID 134 (M): H 8.676 8.676 8.463 0.213 RESID 135 (S): N 116.137 116.137 121.290 -5.153 RESID 135 (S): HA 4.309 4.309 4.339 -0.030 RESID 135 (S): CA 59.074 59.074 60.693 -1.619 RESID 135 (S): CB 63.575 63.575 63.541 0.034 RESID 135 (S): H 8.416 8.416 8.607 -0.191 RESID 136 (R): N 126.711 126.711 120.423 6.288 RESID 136 (R): CA 54.895 54.895 53.829 1.066 RESID 136 (R): H 8.580 8.580 7.859 0.721 RESID 137 (P): HA 4.413 4.413 4.511 -0.098 RESID 137 (P): CA 62.145 62.145 63.102 -0.957 RESID 137 (P): CB 32.271 32.271 31.751 0.520 RESID 138 (I): N 122.330 122.330 124.905 -2.575 RESID 138 (I): HA 4.139 4.139 4.604 -0.465 RESID 138 (I): CA 60.892 60.892 58.790 2.102 RESID 138 (I): CB 36.300 36.300 40.193 -3.893 RESID 138 (I): H 8.670 8.670 7.912 0.758 RESID 139 (I): N 126.938 126.938 124.429 2.509 RESID 139 (I): HA 3.890 3.890 4.227 -0.337 RESID 139 (I): CA 58.520 58.520 59.564 -1.044 RESID 139 (I): CB 38.829 38.829 38.961 -0.132 RESID 139 (I): H 6.219 6.219 8.537 -2.318 RESID 140 (H): N 121.930 121.930 120.909 1.021 RESID 140 (H): HA 4.935 4.935 4.785 0.150 RESID 140 (H): CA 54.082 54.082 55.353 -1.271 RESID 140 (H): CB 29.585 29.585 29.628 -0.043 RESID 140 (H): H 8.180 8.180 8.335 -0.155 RESID 141 (F): N 124.229 124.229 121.612 2.617 RESID 141 (F): HA 4.302 4.302 4.700 -0.398 RESID 141 (F): CA 59.367 59.367 58.300 1.067 RESID 141 (F): CB 41.594 41.594 39.669 1.925 RESID 141 (F): H 10.365 10.365 8.118 2.247 RESID 142 (G): N 108.824 108.824 106.370 2.454 RESID 142 (G): CA 45.714 45.714 44.891 0.823 RESID 142 (G): H 8.965 8.965 8.378 0.587 RESID 143 (S): N 111.850 111.850 116.419 -4.569 RESID 143 (S): HA 4.770 4.770 4.756 0.014 RESID 143 (S): CA 56.657 56.657 56.532 0.125 RESID 143 (S): CB 66.165 66.165 64.443 1.722 RESID 143 (S): H 7.257 7.257 7.776 -0.519 RESID 144 (D): N 124.733 124.733 130.217 -5.484 RESID 144 (D): HA 4.470 4.470 4.379 0.091 RESID 144 (D): CA 57.549 57.549 57.361 0.188 RESID 144 (D): CB 40.505 40.505 40.957 -0.452 RESID 144 (D): H 9.003 9.003 9.150 -0.147 RESID 145 (Y): N 118.819 118.819 119.437 -0.618 RESID 145 (Y): HA 4.168 4.168 4.125 0.043 RESID 145 (Y): CA 61.468 61.468 62.120 -0.652 RESID 145 (Y): CB 37.912 37.912 38.545 -0.633 RESID 145 (Y): H 8.534 8.534 7.819 0.715 RESID 146 (E): N 119.247 119.247 118.503 0.744 RESID 146 (E): HA 3.565 3.565 3.856 -0.291 RESID 146 (E): CA 59.808 59.808 59.900 -0.092 RESID 146 (E): CB 30.059 30.059 28.993 1.066 RESID 146 (E): H 7.675 7.675 8.299 -0.624 RESID 147 (D): N 119.643 119.643 119.626 0.017 RESID 147 (D): HA 4.646 4.646 4.581 0.065 RESID 147 (D): CA 58.503 58.503 57.558 0.945 RESID 147 (D): CB 40.171 40.171 40.971 -0.800 RESID 147 (D): H 8.200 8.200 8.199 0.001 RESID 148 (R): N 120.244 120.244 120.256 -0.012 RESID 148 (R): HA 4.000 4.000 4.115 -0.115 RESID 148 (R): CA 59.636 59.636 59.304 0.332 RESID 148 (R): CB 30.059 30.059 30.490 -0.431 RESID 148 (R): H 8.178 8.178 8.133 0.045 RESID 149 (Y): N 121.408 121.408 120.453 0.955 RESID 149 (Y): HA 3.803 3.803 3.983 -0.180 RESID 149 (Y): CA 62.247 62.247 61.825 0.422 RESID 149 (Y): CB 38.118 38.118 38.374 -0.257 RESID 149 (Y): H 8.283 8.283 8.020 0.263 RESID 150 (Y): N 120.797 120.797 118.757 2.040 RESID 150 (Y): HA 4.068 4.068 4.311 -0.243 RESID 150 (Y): CA 63.117 63.117 61.011 2.106 RESID 150 (Y): CB 38.257 38.257 38.446 -0.189 RESID 150 (Y): H 8.948 8.948 8.390 0.558 RESID 151 (R): N 118.057 118.057 118.237 -0.180 RESID 151 (R): HA 3.909 3.909 3.716 0.193 RESID 151 (R): CA 60.050 60.050 59.032 1.018 RESID 151 (R): CB 29.901 29.901 30.018 -0.117 RESID 151 (R): H 7.976 7.976 7.587 0.389 RESID 152 (E): N 116.916 116.916 116.573 0.343 RESID 152 (E): HA 4.049 4.049 4.031 0.018 RESID 152 (E): CA 58.125 58.125 58.094 0.031 RESID 152 (E): CB 29.743 29.743 29.586 0.157 RESID 152 (E): H 8.162 8.162 7.580 0.582 RESID 153 (N): N 114.867 114.867 116.516 -1.649 RESID 153 (N): HA 4.231 4.231 4.516 -0.285 RESID 153 (N): CA 54.800 54.800 54.242 0.558 RESID 153 (N): CB 41.041 41.041 39.266 1.775 RESID 153 (N): H 7.602 7.602 7.203 0.399 RESID 154 (M): N 119.633 119.633 118.472 1.161 RESID 154 (M): HA 3.339 3.339 4.181 -0.842 RESID 154 (M): CA 59.333 59.333 59.324 0.009 RESID 154 (M): CB 30.533 30.533 31.770 -1.237 RESID 154 (M): H 8.105 8.105 7.499 0.606 RESID 155 (H): N 115.385 115.385 116.760 -1.375 RESID 155 (H): HA 4.088 4.088 4.432 -0.344 RESID 155 (H): CA 57.809 57.809 56.783 1.026 RESID 155 (H): CB 27.373 27.373 29.440 -2.067 RESID 155 (H): H 8.026 8.026 7.954 0.072 RESID 156 (R): N 118.115 118.115 116.531 1.584 RESID 156 (R): HA 4.094 4.094 4.390 -0.296 RESID 156 (R): CA 56.183 56.183 55.419 0.764 RESID 156 (R): CB 30.770 30.770 31.277 -0.507 RESID 156 (R): H 7.540 7.540 7.704 -0.164 RESID 157 (Y): N 121.930 121.930 120.853 1.077 RESID 157 (Y): HA 4.922 4.922 4.524 0.398 RESID 157 (Y): CA 52.388 52.388 54.741 -2.353 RESID 157 (Y): CB 35.150 35.150 37.890 -2.740 RESID 157 (Y): H 7.513 7.513 7.319 0.194 RESID 158 (P): HA 4.315 4.315 4.551 -0.236 RESID 158 (P): CA 63.737 63.737 62.887 0.850 RESID 158 (P): CB 32.388 32.388 32.486 -0.098 RESID 159 (N): N 114.595 114.595 118.893 -4.298 RESID 159 (N): HA 4.655 4.655 4.579 0.076 RESID 159 (N): CA 51.711 51.711 55.628 -3.917 RESID 159 (N): CB 38.355 38.355 39.394 -1.039 RESID 159 (N): H 8.330 8.330 8.920 -0.590 RESID 160 (Q): N 113.853 113.853 114.259 -0.406 RESID 160 (Q): HA 4.479 4.479 4.468 0.011 RESID 160 (Q): CA 54.184 54.184 53.897 0.287 RESID 160 (Q): CB 34.167 34.167 31.536 2.631 RESID 160 (Q): H 7.193 7.193 7.526 -0.333 RESID 161 (V): N 113.073 113.073 113.263 -0.190 RESID 161 (V): HA 4.872 4.872 4.252 0.620 RESID 161 (V): CA 58.974 58.974 59.795 -0.821 RESID 161 (V): CB 33.405 33.405 33.954 -0.549 RESID 161 (V): H 8.483 8.483 7.806 0.677 RESID 162 (Y): N 121.506 121.506 117.738 3.768 RESID 162 (Y): HA 5.497 5.497 5.463 0.034 RESID 162 (Y): CA 57.041 57.041 56.145 0.896 RESID 162 (Y): CB 42.147 42.147 40.671 1.476 RESID 162 (Y): H 8.442 8.442 8.132 0.310 RESID 163 (Y): N 111.147 111.147 117.550 -6.403 RESID 163 (Y): CA 56.213 56.213 55.990 0.223 RESID 163 (Y): CB 40.270 40.270 40.382 -0.112 RESID 163 (Y): H 8.533 8.533 8.675 -0.142 RESID 164 (R): N 121.055 121.055 117.702 3.353 RESID 164 (R): HA 4.592 4.592 4.925 -0.333 RESID 164 (R): CA 53.140 53.140 53.150 -0.010 RESID 164 (R): CB 29.971 29.971 31.140 -1.169 RESID 164 (R): H 7.999 7.999 8.825 -0.826 RESID 165 (P): HA 4.490 4.490 4.870 -0.380 RESID 165 (P): CA 63.264 63.264 63.254 0.010 RESID 165 (P): CB 32.587 32.587 30.788 1.799 RESID 166 (M): N 120.703 120.703 120.253 0.450 RESID 166 (M): H 8.846 8.846 7.919 0.927 RESID 170 (S): HA 4.557 4.557 4.084 0.473 RESID 170 (S): CA 59.140 59.140 59.681 -0.541 RESID 170 (S): CB 64.140 64.140 61.995 2.145 RESID 171 (N): HA 4.751 4.751 5.004 -0.253 RESID 171 (N): CA 52.388 52.388 52.739 -0.351 RESID 171 (N): CB 39.935 39.935 40.925 -0.990 RESID 172 (Q): N 120.384 120.384 124.097 -3.713 RESID 172 (Q): CA 59.367 59.367 59.183 0.184 RESID 172 (Q): CB 29.065 29.065 28.521 0.544 RESID 172 (Q): H 8.644 8.644 8.998 -0.354 RESID 173 (N): N 116.790 116.790 115.759 1.031 RESID 173 (N): HA 4.222 4.222 4.473 -0.251 RESID 173 (N): CA 56.650 56.650 56.805 -0.155 RESID 173 (N): CB 37.912 37.912 37.945 -0.033 RESID 173 (N): H 8.343 8.343 8.734 -0.391 RESID 174 (N): N 118.443 118.443 119.521 -1.078 RESID 174 (N): CA 56.013 56.013 56.797 -0.784 RESID 174 (N): H 8.573 8.573 7.693 0.880 RESID 175 (F): CA 60.988 60.988 61.403 -0.415 RESID 175 (F): CB 39.335 39.335 39.220 0.115 RESID 176 (V): N 120.397 120.397 118.352 2.045 RESID 176 (V): HA 3.482 3.482 3.524 -0.042 RESID 176 (V): CA 67.760 67.760 66.229 1.531 RESID 176 (V): CB 32.042 32.042 30.670 1.372 RESID 176 (V): H 8.872 8.872 7.806 1.066 RESID 177 (H): N 116.896 116.896 118.135 -1.239 RESID 177 (H): HA 4.267 4.267 4.280 -0.013 RESID 177 (H): CA 59.401 59.401 60.260 -0.859 RESID 177 (H): CB 28.400 28.400 29.809 -1.409 RESID 177 (H): H 8.325 8.325 7.847 0.478 RESID 178 (D): N 118.617 118.617 120.875 -2.258 RESID 178 (D): HA 4.507 4.507 4.512 -0.005 RESID 178 (D): CA 57.373 57.373 57.277 0.096 RESID 178 (D): CB 41.219 41.219 40.769 0.450 RESID 178 (D): H 7.690 7.690 8.513 -0.823 RESID 179 (C): N 119.193 119.193 118.598 0.595 RESID 179 (C): HA 4.714 4.714 4.252 0.462 RESID 179 (C): CA 58.690 58.690 62.710 -4.020 RESID 179 (C): CB 40.804 40.804 25.832 14.972 RESID 179 (C): H 8.014 8.014 7.820 0.194 RESID 180 (V): N 124.999 124.999 120.665 4.334 RESID 180 (V): HA 3.616 3.616 3.534 0.082 RESID 180 (V): CA 66.078 66.078 67.385 -1.307 RESID 180 (V): CB 31.912 31.912 31.414 0.498 RESID 180 (V): H 9.061 9.061 7.703 1.358 RESID 181 (N): N 116.182 116.182 118.319 -2.137 RESID 181 (N): HA 4.280 4.280 4.410 -0.130 RESID 181 (N): CA 56.556 56.556 56.303 0.253 RESID 181 (N): CB 38.908 38.908 38.294 0.614 RESID 181 (N): H 7.596 7.596 8.228 -0.632 RESID 182 (I): N 118.815 118.815 119.041 -0.226 RESID 182 (I): HA 3.714 3.714 3.721 -0.007 RESID 182 (I): CA 62.304 62.304 64.256 -1.952 RESID 182 (I): CB 36.703 36.703 36.415 0.288 RESID 182 (I): H 8.678 8.678 8.524 0.154 RESID 183 (T): N 118.111 118.111 117.207 0.904 RESID 183 (T): HA 4.023 4.023 4.172 -0.149 RESID 183 (T): CA 68.647 68.647 66.749 1.898 RESID 183 (T): CB 68.680 68.680 68.639 0.041 RESID 183 (T): H 8.106 8.106 7.642 0.464 RESID 184 (I): N 120.492 120.492 121.301 -0.809 RESID 184 (I): HA 3.664 3.664 3.823 -0.159 RESID 184 (I): CA 65.418 65.418 63.942 1.476 RESID 184 (I): CB 36.531 36.531 36.590 -0.059 RESID 184 (I): H 8.430 8.430 8.749 -0.319 RESID 185 (K): N 123.000 123.000 121.612 1.388 RESID 185 (K): CA 60.147 60.147 59.578 0.569 RESID 185 (K): CB 32.429 32.429 32.319 0.110 RESID 185 (K): H 8.008 8.008 7.883 0.125 RESID 186 (Q): N 116.514 116.514 118.991 -2.477 RESID 186 (Q): HA 3.995 3.995 3.933 0.062 RESID 186 (Q): CA 57.741 57.741 58.958 -1.216 RESID 186 (Q): CB 28.187 28.187 28.282 -0.095 RESID 186 (Q): H 8.353 8.353 8.238 0.115 RESID 187 (H): N 117.714 117.714 117.577 0.137 RESID 187 (H): HA 4.593 4.593 4.438 0.155 RESID 187 (H): CA 58.904 58.904 59.955 -1.050 RESID 187 (H): CB 31.026 31.026 30.091 0.935 RESID 187 (H): H 8.131 8.131 8.064 0.067 RESID 188 (T): N 112.803 112.803 114.975 -2.172 RESID 188 (T): HA 4.179 4.179 4.248 -0.069 RESID 188 (T): CA 65.160 65.160 66.334 -1.174 RESID 188 (T): CB 69.167 69.167 68.552 0.615 RESID 188 (T): H 8.208 8.208 8.011 0.197 RESID 189 (V): N 122.231 122.231 122.892 -0.661 RESID 189 (V): HA 3.983 3.983 3.561 0.422 RESID 189 (V): CA 65.189 65.189 66.880 -1.691 RESID 189 (V): CB 31.981 31.981 31.310 0.671 RESID 189 (V): H 7.961 7.961 8.703 -0.742 RESID 190 (T): N 115.336 115.336 116.354 -1.018 RESID 190 (T): HA 4.206 4.206 3.963 0.243 RESID 190 (T): CA 64.314 64.314 66.853 -2.539 RESID 190 (T): CB 69.159 69.159 68.615 0.543 RESID 190 (T): H 8.064 8.064 7.894 0.170 RESID 191 (T): N 114.576 114.576 117.360 -2.784 RESID 191 (T): HA 4.170 4.170 4.052 0.118 RESID 191 (T): CA 64.189 64.189 66.566 -2.377 RESID 191 (T): CB 69.009 69.009 68.755 0.254 RESID 191 (T): H 7.996 7.996 7.707 0.289 RESID 192 (T): N 116.916 116.916 117.914 -0.998 RESID 192 (T): HA 4.359 4.359 4.352 0.007 RESID 192 (T): CA 64.201 64.201 66.113 -1.912 RESID 192 (T): CB 69.159 69.159 68.683 0.475 RESID 192 (T): H 8.139 8.139 8.331 -0.192 RESID 193 (T): N 115.788 115.788 117.745 -1.957 RESID 193 (T): HA 4.217 4.217 4.183 0.034 RESID 193 (T): CA 63.839 63.839 65.524 -1.685 RESID 193 (T): CB 69.002 69.002 68.749 0.253 RESID 193 (T): H 7.843 7.843 7.728 0.115 RESID 194 (K): N 120.872 120.872 120.268 0.604 RESID 194 (K): HA 4.339 4.339 4.406 -0.067 RESID 194 (K): CA 56.454 56.454 54.457 1.997 RESID 194 (K): CB 32.636 32.636 32.343 0.293 RESID 194 (K): H 7.739 7.739 7.430 0.309 RESID 195 (G): N 108.815 108.815 107.185 1.630 RESID 195 (G): CA 45.511 45.511 45.564 -0.053 RESID 195 (G): H 8.041 8.041 7.616 0.425 RESID 196 (E): N 120.018 120.018 119.485 0.533 RESID 196 (E): HA 4.209 4.209 4.480 -0.271 RESID 196 (E): CA 55.742 55.742 54.813 0.929 RESID 196 (E): CB 30.673 30.673 32.132 -1.459 RESID 196 (E): H 7.605 7.605 7.981 -0.376 RESID 197 (N): N 119.624 119.624 118.066 1.558 RESID 197 (N): HA 4.621 4.621 4.713 -0.092 RESID 197 (N): CA 52.828 52.828 53.233 -0.404 RESID 197 (N): CB 40.491 40.491 39.622 0.869 RESID 197 (N): H 8.389 8.389 8.237 0.152 RESID 198 (F): N 121.886 121.886 120.715 1.171 RESID 198 (F): HA 5.266 5.266 4.942 0.324 RESID 198 (F): CA 56.827 56.827 56.947 -0.120 RESID 198 (F): CB 40.098 40.098 40.941 -0.843 RESID 198 (F): H 8.604 8.604 8.253 0.351 RESID 199 (T): N 116.137 116.137 112.314 3.823 RESID 199 (T): HA 4.604 4.604 4.785 -0.181 RESID 199 (T): CA 60.455 60.455 60.237 0.218 RESID 199 (T): CB 72.222 72.222 71.300 0.922 RESID 199 (T): H 9.532 9.532 9.316 0.216 RESID 200 (E): N 119.964 119.964 120.783 -0.819 RESID 200 (E): HA 4.051 4.051 4.103 -0.052 RESID 200 (E): CA 59.877 59.877 60.363 -0.486 RESID 200 (E): CB 28.787 28.787 29.418 -0.631 RESID 200 (E): H 9.094 9.094 9.107 -0.013 RESID 201 (T): N 116.175 116.175 114.687 1.488 RESID 201 (T): HA 3.777 3.777 4.016 -0.239 RESID 201 (T): CA 66.979 66.979 66.409 0.570 RESID 201 (T): CB 68.609 68.609 67.943 0.666 RESID 201 (T): H 7.908 7.908 8.241 -0.333 RESID 202 (D): N 119.979 119.979 122.711 -2.732 RESID 202 (D): HA 4.606 4.606 4.575 0.031 RESID 202 (D): CA 58.057 58.057 57.933 0.124 RESID 202 (D): CB 41.747 41.747 40.735 1.012 RESID 202 (D): H 7.440 7.440 7.694 -0.254 RESID 203 (V): N 119.217 119.217 120.208 -0.991 RESID 203 (V): HA 3.235 3.235 3.542 -0.307 RESID 203 (V): CA 67.951 67.951 66.608 1.343 RESID 203 (V): CB 31.269 31.269 31.566 -0.297 RESID 203 (V): H 8.181 8.181 7.818 0.363 RESID 204 (K): N 119.368 119.368 120.257 -0.889 RESID 204 (K): HA 4.053 4.053 4.258 -0.205 RESID 204 (K): CA 59.526 59.526 59.278 0.248 RESID 204 (K): CB 32.165 32.165 32.353 -0.188 RESID 204 (K): H 7.766 7.766 8.172 -0.406 RESID 205 (M): N 118.449 118.449 118.774 -0.325 RESID 205 (M): HA 4.212 4.212 4.179 0.033 RESID 205 (M): CA 59.932 59.932 57.646 2.286 RESID 205 (M): CB 33.078 33.078 32.257 0.821 RESID 205 (M): H 8.208 8.208 8.219 -0.011 RESID 206 (M): N 118.457 118.457 116.212 2.245 RESID 206 (M): HA 3.628 3.628 3.780 -0.152 RESID 206 (M): CA 60.147 60.147 58.851 1.296 RESID 206 (M): CB 32.777 32.777 31.356 1.421 RESID 206 (M): H 8.731 8.731 8.059 0.672 RESID 207 (E): N 119.394 119.394 121.335 -1.941 RESID 207 (E): HA 3.672 3.672 3.889 -0.217 RESID 207 (E): CA 60.742 60.742 59.390 1.352 RESID 207 (E): CB 28.448 28.448 29.328 -0.880 RESID 207 (E): H 8.650 8.650 8.400 0.250 RESID 208 (R): N 117.131 117.131 119.584 -2.453 RESID 208 (R): HA 4.163 4.163 4.052 0.111 RESID 208 (R): CA 58.283 58.283 58.496 -0.213 RESID 208 (R): CB 30.101 30.101 29.831 0.270 RESID 208 (R): H 7.205 7.205 8.047 -0.842 RESID 209 (M): N 120.120 120.120 117.340 2.780 RESID 209 (M): HA 3.852 3.852 4.074 -0.222 RESID 209 (M): CA 59.571 59.571 59.283 0.288 RESID 209 (M): CB 32.042 32.042 32.406 -0.364 RESID 209 (M): H 8.377 8.377 7.796 0.581 RESID 210 (V): N 119.588 119.588 117.091 2.497 RESID 210 (V): HA 3.687 3.687 3.708 -0.021 RESID 210 (V): CA 66.016 66.016 65.103 0.913 RESID 210 (V): CB 31.497 31.497 31.274 0.223 RESID 210 (V): H 9.566 9.566 7.610 1.956 RESID 211 (E): N 121.174 121.174 121.396 -0.222 RESID 211 (E): HA 3.566 3.566 3.730 -0.164 RESID 211 (E): CA 61.072 61.072 59.549 1.523 RESID 211 (E): CB 28.921 28.921 29.436 -0.515 RESID 211 (E): H 7.856 7.856 8.408 -0.552 RESID 212 (Q): N 114.809 114.809 118.959 -4.150 RESID 212 (Q): HA 3.964 3.964 3.975 -0.011 RESID 212 (Q): CA 58.927 58.927 58.375 0.552 RESID 212 (Q): CB 27.583 27.583 28.464 -0.881 RESID 212 (Q): H 7.004 7.004 7.731 -0.727 RESID 213 (M): N 119.613 119.613 119.271 0.342 RESID 213 (M): HA 4.146 4.146 3.990 0.156 RESID 213 (M): CA 59.842 59.842 59.985 -0.143 RESID 213 (M): CB 31.911 31.911 32.457 -0.546 RESID 213 (M): H 8.015 8.015 8.684 -0.669 RESID 214 (C): N 119.258 119.258 118.389 0.869 RESID 214 (C): HA 4.259 4.259 4.042 0.217 RESID 214 (C): CA 60.011 60.011 63.206 -3.195 RESID 214 (C): CB 42.063 42.063 25.740 16.323 RESID 214 (C): H 9.279 9.279 8.062 1.217 RESID 215 (I): N 123.891 123.891 120.134 3.757 RESID 215 (I): HA 3.546 3.546 3.571 -0.025 RESID 215 (I): CA 66.428 66.428 65.667 0.761 RESID 215 (I): CB 37.814 37.814 37.588 0.226 RESID 215 (I): H 8.195 8.195 8.091 0.104 RESID 216 (T): N 118.815 118.815 116.252 2.563 RESID 216 (T): HA 3.918 3.918 3.959 -0.041 RESID 216 (T): CA 67.400 67.400 67.063 0.337 RESID 216 (T): CB 69.608 69.608 68.145 1.463 RESID 216 (T): H 8.091 8.091 8.360 -0.269 RESID 217 (Q): N 122.330 122.330 122.379 -0.049 RESID 217 (Q): HA 3.625 3.625 3.942 -0.317 RESID 217 (Q): CA 58.622 58.622 59.617 -0.995 RESID 217 (Q): CB 28.134 28.134 28.634 -0.500 RESID 217 (Q): H 8.742 8.742 8.527 0.215 RESID 218 (Y): N 121.548 121.548 121.424 0.124 RESID 218 (Y): HA 4.532 4.532 4.186 0.346 RESID 218 (Y): CA 61.976 61.976 61.401 0.575 RESID 218 (Y): CB 37.912 37.912 38.448 -0.536 RESID 218 (Y): H 8.565 8.565 7.999 0.566 RESID 219 (E): N 120.789 120.789 119.343 1.446 RESID 219 (E): HA 3.746 3.746 3.929 -0.183 RESID 219 (E): CA 59.356 59.356 59.977 -0.622 RESID 219 (E): CB 28.324 28.324 29.425 -1.101 RESID 219 (E): H 8.273 8.273 8.140 0.133 RESID 220 (R): N 119.196 119.196 118.979 0.217 RESID 220 (R): HA 3.960 3.960 3.992 -0.032 RESID 220 (R): CA 59.266 59.266 59.634 -0.368 RESID 220 (R): CB 30.337 30.337 30.289 0.048 RESID 220 (R): H 7.953 7.953 8.372 -0.419 RESID 221 (E): N 118.869 118.869 118.806 0.063 RESID 221 (E): HA 4.008 4.008 4.051 -0.043 RESID 221 (E): CA 57.967 57.967 58.837 -0.870 RESID 221 (E): CB 29.708 29.708 29.232 0.476 RESID 221 (E): H 8.319 8.319 8.484 -0.165 RESID 222 (S): N 115.760 115.760 114.341 1.419 RESID 222 (S): HA 3.902 3.902 4.210 -0.308 RESID 222 (S): CA 61.231 61.231 61.368 -0.138 RESID 222 (S): CB 62.761 62.761 63.412 -0.651 RESID 222 (S): H 8.364 8.364 7.547 0.817 RESID 223 (Q): N 120.369 120.369 120.969 -0.600 RESID 223 (Q): HA 4.099 4.099 4.226 -0.127 RESID 223 (Q): CA 58.114 58.114 58.197 -0.083 RESID 223 (Q): CB 28.370 28.370 28.331 0.039 RESID 223 (Q): H 7.604 7.604 8.076 -0.472 RESID 224 (A): N 120.824 120.824 122.531 -1.707 RESID 224 (A): HA 4.152 4.152 4.071 0.081 RESID 224 (A): CA 54.154 54.154 54.181 -0.027 RESID 224 (A): CB 18.645 18.645 17.870 0.775 RESID 224 (A): H 7.505 7.505 8.285 -0.780 RESID 225 (Y): N 119.164 119.164 119.000 0.164 RESID 225 (Y): HA 4.172 4.172 4.251 -0.079 RESID 225 (Y): CA 60.252 60.252 60.726 -0.474 RESID 225 (Y): CB 38.994 38.994 39.293 -0.299 RESID 225 (Y): H 7.990 7.990 7.444 0.546 RESID 226 (Y): N 118.218 118.218 120.146 -1.928 RESID 226 (Y): HA 4.355 4.355 4.569 -0.214 RESID 226 (Y): CA 59.120 59.120 56.646 2.474 RESID 226 (Y): CB 38.207 38.207 39.315 -1.108 RESID 226 (Y): H 7.897 7.897 7.747 0.150 RESID 227 (Q): N 119.608 119.608 125.872 -6.264 RESID 227 (Q): HA 4.213 4.213 4.180 0.033 RESID 227 (Q): CA 56.350 56.350 55.580 0.770 RESID 227 (Q): CB 28.912 28.912 29.270 -0.358 RESID 227 (Q): H 7.847 7.847 8.083 -0.236 RESID 228 (R): N 120.799 120.799 123.553 -2.754 RESID 228 (R): HA 4.244 4.244 4.140 0.104 RESID 228 (R): CA 56.793 56.793 55.397 1.396 RESID 228 (R): CB 30.731 30.731 29.362 1.369 RESID 228 (R): H 7.947 7.947 8.507 -0.560 RESID 229 (G): N 109.550 109.550 111.972 -2.422 RESID 229 (G): CA 45.296 45.296 44.919 0.377 RESID 229 (G): H 8.244 8.244 8.094 0.150 RESID 230 (S): N 115.760 115.760 116.940 -1.180 RESID 230 (S): HA 4.471 4.471 4.206 0.265 RESID 230 (S): CA 58.249 58.249 58.814 -0.565 RESID 230 (S): CB 64.256 64.256 63.324 0.932 RESID 230 (S): H 8.117 8.117 8.182 -0.065 N HA C CA CB H RESID 122 (V): -0.324 0.161 ----- -0.200 0.458 -0.423 RESID 123 (G): -0.421 ----- ----- -0.229 ----- -0.204 RESID 124 (G): -2.244 ----- ----- -0.081 ----- 0.068 RESID 125 (L): -2.349 -0.290 ----- 1.048 -0.211 0.180 RESID 126 (G): -0.391 ----- ----- 0.535 ----- -0.188 RESID 127 (G): 1.184 ----- ----- 0.620 ----- 0.659 RESID 128 (Y): -3.425 -0.001 ----- 0.965 -0.392 -0.334 RESID 129 (M): -2.685 0.066 ----- -0.990 1.947 0.213 RESID 130 (L): -8.387 -0.346 ----- -1.258 1.207 -0.259 RESID 131 (G): -0.580 ----- ----- 0.243 ----- 0.378 RESID 132 (S): -3.030 -0.029 ----- -0.418 0.587 -0.873 RESID 133 (A): -3.913 0.048 ----- 1.015 -1.242 0.269 RESID 134 (M): -0.968 0.177 ----- -0.656 3.416 0.213 RESID 135 (S): -5.153 -0.030 ----- -1.619 0.034 -0.191 RESID 136 (R): 6.288 ----- ----- 1.066 ----- 0.721 RESID 137 (P): ----- -0.098 ----- -0.957 0.520 ----- RESID 138 (I): -2.575 -0.465 ----- 2.102 -3.893 0.758 RESID 139 (I): 2.509 -0.337 ----- -1.044 -0.132 -2.318 RESID 140 (H): 1.021 0.150 ----- -1.271 -0.043 -0.155 RESID 141 (F): 2.617 -0.398 ----- 1.067 1.925 2.247 RESID 142 (G): 2.454 ----- ----- 0.823 ----- 0.587 RESID 143 (S): -4.569 0.014 ----- 0.125 1.722 -0.519 RESID 144 (D): -5.484 0.091 ----- 0.188 -0.452 -0.147 RESID 145 (Y): -0.618 0.043 ----- -0.652 -0.633 0.715 RESID 146 (E): 0.744 -0.291 ----- -0.092 1.066 -0.624 RESID 147 (D): 0.017 0.065 ----- 0.945 -0.800 0.001 RESID 148 (R): -0.012 -0.115 ----- 0.332 -0.431 0.045 RESID 149 (Y): 0.955 -0.180 ----- 0.422 -0.257 0.263 RESID 150 (Y): 2.040 -0.243 ----- 2.106 -0.189 0.558 RESID 151 (R): -0.180 0.193 ----- 1.018 -0.117 0.389 RESID 152 (E): 0.343 0.018 ----- 0.031 0.157 0.582 RESID 153 (N): -1.649 -0.285 ----- 0.558 1.775 0.399 RESID 154 (M): 1.161 -0.842 ----- 0.009 -1.237 0.606 RESID 155 (H): -1.375 -0.344 ----- 1.026 -2.067 0.072 RESID 156 (R): 1.584 -0.296 ----- 0.764 -0.507 -0.164 RESID 157 (Y): 1.077 0.398 ----- -2.353 -2.740 0.194 RESID 158 (P): ----- -0.236 ----- 0.850 -0.098 ----- RESID 159 (N): -4.298 0.076 ----- -3.917 -1.039 -0.590 RESID 160 (Q): -0.406 0.011 ----- 0.287 2.631 -0.333 RESID 161 (V): -0.190 0.620 ----- -0.821 -0.549 0.677 RESID 162 (Y): 3.768 0.034 ----- 0.896 1.476 0.310 RESID 163 (Y): -6.403 ----- ----- 0.223 -0.112 -0.142 RESID 164 (R): 3.353 -0.333 ----- -0.010 -1.169 -0.826 RESID 165 (P): ----- -0.380 ----- 0.010 1.799 ----- RESID 166 (M): 0.450 ----- ----- ----- ----- 0.927 RESID 170 (S): ----- 0.473 ----- -0.541 2.145 ----- RESID 171 (N): ----- -0.253 ----- -0.351 -0.990 ----- RESID 172 (Q): -3.713 ----- ----- 0.184 0.544 -0.354 RESID 173 (N): 1.031 -0.251 ----- -0.155 -0.033 -0.391 RESID 174 (N): -1.078 ----- ----- -0.784 ----- 0.880 RESID 175 (F): ----- ----- ----- -0.415 0.115 ----- RESID 176 (V): 2.045 -0.042 ----- 1.531 1.372 1.066 RESID 177 (H): -1.239 -0.013 ----- -0.859 -1.409 0.478 RESID 178 (D): -2.258 -0.005 ----- 0.096 0.450 -0.823 RESID 179 (C): 0.595 0.462 ----- -4.020 14.972 0.194 RESID 180 (V): 4.334 0.082 ----- -1.307 0.498 1.358 RESID 181 (N): -2.137 -0.130 ----- 0.253 0.614 -0.632 RESID 182 (I): -0.226 -0.007 ----- -1.952 0.288 0.154 RESID 183 (T): 0.904 -0.149 ----- 1.898 0.041 0.464 RESID 184 (I): -0.809 -0.159 ----- 1.476 -0.059 -0.319 RESID 185 (K): 1.388 ----- ----- 0.569 0.110 0.125 RESID 186 (Q): -2.477 0.062 ----- -1.216 -0.095 0.115 RESID 187 (H): 0.137 0.155 ----- -1.050 0.935 0.067 RESID 188 (T): -2.172 -0.069 ----- -1.174 0.615 0.197 RESID 189 (V): -0.661 0.422 ----- -1.691 0.671 -0.742 RESID 190 (T): -1.018 0.243 ----- -2.539 0.543 0.170 RESID 191 (T): -2.784 0.118 ----- -2.377 0.254 0.289 RESID 192 (T): -0.998 0.007 ----- -1.912 0.475 -0.192 RESID 193 (T): -1.957 0.034 ----- -1.685 0.253 0.115 RESID 194 (K): 0.604 -0.067 ----- 1.997 0.293 0.309 RESID 195 (G): 1.630 ----- ----- -0.053 ----- 0.425 RESID 196 (E): 0.533 -0.271 ----- 0.929 -1.459 -0.376 RESID 197 (N): 1.558 -0.092 ----- -0.404 0.869 0.152 RESID 198 (F): 1.171 0.324 ----- -0.120 -0.843 0.351 RESID 199 (T): 3.823 -0.181 ----- 0.218 0.922 0.216 RESID 200 (E): -0.819 -0.052 ----- -0.486 -0.631 -0.013 RESID 201 (T): 1.488 -0.239 ----- 0.570 0.666 -0.333 RESID 202 (D): -2.732 0.031 ----- 0.124 1.012 -0.254 RESID 203 (V): -0.991 -0.307 ----- 1.343 -0.297 0.363 RESID 204 (K): -0.889 -0.205 ----- 0.248 -0.188 -0.406 RESID 205 (M): -0.325 0.033 ----- 2.286 0.821 -0.011 RESID 206 (M): 2.245 -0.152 ----- 1.296 1.421 0.672 RESID 207 (E): -1.941 -0.217 ----- 1.352 -0.880 0.250 RESID 208 (R): -2.453 0.111 ----- -0.213 0.270 -0.842 RESID 209 (M): 2.780 -0.222 ----- 0.288 -0.364 0.581 RESID 210 (V): 2.497 -0.021 ----- 0.913 0.223 1.956 RESID 211 (E): -0.222 -0.164 ----- 1.523 -0.515 -0.552 RESID 212 (Q): -4.150 -0.011 ----- 0.552 -0.881 -0.727 RESID 213 (M): 0.342 0.156 ----- -0.143 -0.546 -0.669 RESID 214 (C): 0.869 0.217 ----- -3.195 16.323 1.217 RESID 215 (I): 3.757 -0.025 ----- 0.761 0.226 0.104 RESID 216 (T): 2.563 -0.041 ----- 0.337 1.463 -0.269 RESID 217 (Q): -0.049 -0.317 ----- -0.995 -0.500 0.215 RESID 218 (Y): 0.124 0.346 ----- 0.575 -0.536 0.566 RESID 219 (E): 1.446 -0.183 ----- -0.622 -1.101 0.133 RESID 220 (R): 0.217 -0.032 ----- -0.368 0.048 -0.419 RESID 221 (E): 0.063 -0.043 ----- -0.870 0.476 -0.165 RESID 222 (S): 1.419 -0.308 ----- -0.138 -0.651 0.817 RESID 223 (Q): -0.600 -0.127 ----- -0.083 0.039 -0.472 RESID 224 (A): -1.707 0.081 ----- -0.027 0.775 -0.780 RESID 225 (Y): 0.164 -0.079 ----- -0.474 -0.299 0.546 RESID 226 (Y): -1.928 -0.214 ----- 2.474 -1.108 0.150 RESID 227 (Q): -6.264 0.033 ----- 0.770 -0.358 -0.236 RESID 228 (R): -2.754 0.104 ----- 1.396 1.369 -0.560 RESID 229 (G): -2.422 ----- ----- 0.377 ----- 0.150 RESID 230 (S): -1.180 0.265 ----- -0.565 0.932 -0.065 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 101 Average Difference: 0.469 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 108 Average Difference: 0.028 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 106 Average Difference: 0.047 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 2.502 ppm Count: 96 Average Difference: -0.440 +/- 2.476 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 101 Average Difference: -0.077 +/- 0.610 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 123.469 -3.845 RESID 121 (V): HA 4.111 4.111 4.204 -0.093 RESID 121 (V): CA 62.163 62.163 63.278 -1.115 RESID 121 (V): CB 32.473 32.473 31.312 1.161 RESID 121 (V): H 8.091 8.091 8.411 -0.320 RESID 122 (V): N 124.582 124.582 122.787 1.795 RESID 122 (V): HA 4.070 4.070 4.506 -0.436 RESID 122 (V): CA 62.427 62.427 60.784 1.643 RESID 122 (V): CB 32.655 32.655 33.775 -1.120 RESID 122 (V): H 8.224 8.224 8.131 0.093 RESID 123 (G): N 113.420 113.420 109.673 3.747 RESID 123 (G): CA 45.376 45.376 44.908 0.468 RESID 123 (G): H 8.528 8.528 8.360 0.168 RESID 124 (G): N 108.438 108.438 108.866 -0.428 RESID 124 (G): CA 45.342 45.342 45.120 0.222 RESID 124 (G): H 8.228 8.228 8.124 0.104 RESID 125 (L): N 121.917 121.917 119.858 2.059 RESID 125 (L): HA 4.344 4.344 4.557 -0.213 RESID 125 (L): CA 54.900 54.900 54.234 0.666 RESID 125 (L): CB 42.609 42.609 42.763 -0.154 RESID 125 (L): H 8.171 8.171 7.789 0.382 RESID 126 (G): N 109.965 109.965 109.640 0.325 RESID 126 (G): CA 46.197 46.197 45.129 1.068 RESID 126 (G): H 8.468 8.468 8.703 -0.235 RESID 127 (G): N 108.830 108.830 110.266 -1.436 RESID 127 (G): CA 45.163 45.163 44.940 0.223 RESID 127 (G): H 8.282 8.282 8.256 0.026 RESID 128 (Y): N 117.667 117.667 120.960 -3.293 RESID 128 (Y): HA 4.468 4.468 4.833 -0.365 RESID 128 (Y): CA 58.046 58.046 57.483 0.563 RESID 128 (Y): CB 40.257 40.257 39.508 0.749 RESID 128 (Y): H 7.700 7.700 7.679 0.021 RESID 129 (M): N 120.799 120.799 120.969 -0.170 RESID 129 (M): HA 4.501 4.501 4.638 -0.137 RESID 129 (M): CA 53.699 53.699 53.995 -0.296 RESID 129 (M): CB 34.459 34.459 35.844 -1.385 RESID 129 (M): H 8.984 8.984 8.821 0.163 RESID 130 (L): N 121.559 121.559 122.179 -0.620 RESID 130 (L): HA 4.460 4.460 4.777 -0.317 RESID 130 (L): CA 53.104 53.104 53.932 -0.828 RESID 130 (L): CB 43.706 43.706 43.644 0.062 RESID 130 (L): H 8.037 8.037 8.397 -0.360 RESID 131 (G): N 114.981 114.981 114.416 0.565 RESID 131 (G): CA 44.810 44.810 44.517 0.293 RESID 131 (G): H 9.293 9.293 8.929 0.364 RESID 132 (S): N 113.682 113.682 117.043 -3.361 RESID 132 (S): HA 4.391 4.391 4.415 -0.024 RESID 132 (S): CA 58.520 58.520 58.868 -0.348 RESID 132 (S): CB 64.166 64.166 63.697 0.469 RESID 132 (S): H 8.348 8.348 8.324 0.024 RESID 133 (A): N 125.770 125.770 127.446 -1.676 RESID 133 (A): HA 4.384 4.384 4.530 -0.146 RESID 133 (A): CA 52.931 52.931 51.620 1.311 RESID 133 (A): CB 18.465 18.465 20.195 -1.730 RESID 133 (A): H 8.755 8.755 8.289 0.466 RESID 134 (M): N 120.750 120.750 121.177 -0.427 RESID 134 (M): HA 4.734 4.734 4.640 0.094 RESID 134 (M): CA 53.845 53.845 55.141 -1.296 RESID 134 (M): CB 37.222 37.222 34.408 2.814 RESID 134 (M): H 8.676 8.676 8.174 0.502 RESID 135 (S): N 116.137 116.137 119.675 -3.538 RESID 135 (S): HA 4.309 4.309 4.451 -0.142 RESID 135 (S): CA 59.074 59.074 60.096 -1.022 RESID 135 (S): CB 63.575 63.575 63.726 -0.151 RESID 135 (S): H 8.416 8.416 8.609 -0.193 RESID 136 (R): N 126.711 126.711 121.149 5.562 RESID 136 (R): CA 54.895 54.895 53.676 1.219 RESID 136 (R): H 8.580 8.580 7.816 0.764 RESID 137 (P): HA 4.413 4.413 4.592 -0.179 RESID 137 (P): CA 62.145 62.145 62.650 -0.505 RESID 137 (P): CB 32.271 32.271 32.188 0.083 RESID 138 (I): N 122.330 122.330 124.398 -2.068 RESID 138 (I): HA 4.139 4.139 4.608 -0.469 RESID 138 (I): CA 60.892 60.892 59.168 1.724 RESID 138 (I): CB 36.300 36.300 40.621 -4.321 RESID 138 (I): H 8.670 8.670 8.394 0.276 RESID 139 (I): N 126.938 126.938 125.472 1.466 RESID 139 (I): HA 3.890 3.890 4.233 -0.343 RESID 139 (I): CA 58.520 58.520 59.916 -1.396 RESID 139 (I): CB 38.829 38.829 40.365 -1.536 RESID 139 (I): H 6.219 6.219 8.456 -2.237 RESID 140 (H): N 121.930 121.930 125.771 -3.841 RESID 140 (H): HA 4.935 4.935 4.797 0.138 RESID 140 (H): CA 54.082 54.082 55.733 -1.651 RESID 140 (H): CB 29.585 29.585 32.287 -2.702 RESID 140 (H): H 8.180 8.180 8.291 -0.111 RESID 141 (F): N 124.229 124.229 125.381 -1.152 RESID 141 (F): HA 4.302 4.302 4.704 -0.402 RESID 141 (F): CA 59.367 59.367 58.937 0.430 RESID 141 (F): CB 41.594 41.594 40.187 1.407 RESID 141 (F): H 10.365 10.365 8.221 2.144 RESID 142 (G): N 108.824 108.824 102.929 5.895 RESID 142 (G): CA 45.714 45.714 45.433 0.281 RESID 142 (G): H 8.965 8.965 8.641 0.324 RESID 143 (S): N 111.850 111.850 115.522 -3.672 RESID 143 (S): HA 4.770 4.770 4.856 -0.086 RESID 143 (S): CA 56.657 56.657 56.613 0.044 RESID 143 (S): CB 66.165 66.165 65.938 0.227 RESID 143 (S): H 7.257 7.257 8.353 -1.096 RESID 144 (D): N 124.733 124.733 121.531 3.202 RESID 144 (D): HA 4.470 4.470 4.607 -0.138 RESID 144 (D): CA 57.549 57.549 57.950 -0.401 RESID 144 (D): CB 40.505 40.505 40.877 -0.372 RESID 144 (D): H 9.003 9.003 8.950 0.053 RESID 145 (Y): N 118.819 118.819 120.276 -1.457 RESID 145 (Y): HA 4.168 4.168 4.091 0.077 RESID 145 (Y): CA 61.468 61.468 61.849 -0.382 RESID 145 (Y): CB 37.912 37.912 38.466 -0.554 RESID 145 (Y): H 8.534 8.534 8.263 0.271 RESID 146 (E): N 119.247 119.247 117.683 1.564 RESID 146 (E): HA 3.565 3.565 4.095 -0.530 RESID 146 (E): CA 59.808 59.808 59.558 0.250 RESID 146 (E): CB 30.059 30.059 29.081 0.978 RESID 146 (E): H 7.675 7.675 8.439 -0.764 RESID 147 (D): N 119.643 119.643 121.051 -1.408 RESID 147 (D): HA 4.646 4.646 4.795 -0.149 RESID 147 (D): CA 58.503 58.503 57.115 1.388 RESID 147 (D): CB 40.171 40.171 41.385 -1.214 RESID 147 (D): H 8.200 8.200 7.618 0.582 RESID 148 (R): N 120.244 120.244 118.995 1.249 RESID 148 (R): HA 4.000 4.000 4.227 -0.227 RESID 148 (R): CA 59.636 59.636 58.842 0.794 RESID 148 (R): CB 30.059 30.059 30.776 -0.718 RESID 148 (R): H 8.178 8.178 8.283 -0.105 RESID 149 (Y): N 121.408 121.408 120.880 0.528 RESID 149 (Y): HA 3.803 3.803 4.029 -0.226 RESID 149 (Y): CA 62.247 62.247 61.430 0.817 RESID 149 (Y): CB 38.118 38.118 38.356 -0.238 RESID 149 (Y): H 8.283 8.283 8.727 -0.444 RESID 150 (Y): N 120.797 120.797 119.425 1.372 RESID 150 (Y): HA 4.068 4.068 4.134 -0.066 RESID 150 (Y): CA 63.117 63.117 61.806 1.312 RESID 150 (Y): CB 38.257 38.257 38.523 -0.266 RESID 150 (Y): H 8.948 8.948 8.188 0.760 RESID 151 (R): N 118.057 118.057 118.990 -0.933 RESID 151 (R): HA 3.909 3.909 3.947 -0.038 RESID 151 (R): CA 60.050 60.050 58.730 1.320 RESID 151 (R): CB 29.901 29.901 30.007 -0.106 RESID 151 (R): H 7.976 7.976 8.033 -0.057 RESID 152 (E): N 116.916 116.916 117.748 -0.832 RESID 152 (E): HA 4.049 4.049 3.779 0.270 RESID 152 (E): CA 58.125 58.125 58.538 -0.413 RESID 152 (E): CB 29.743 29.743 29.721 0.022 RESID 152 (E): H 8.162 8.162 7.601 0.561 RESID 153 (N): N 114.867 114.867 118.172 -3.305 RESID 153 (N): HA 4.231 4.231 4.101 0.130 RESID 153 (N): CA 54.800 54.800 55.139 -0.339 RESID 153 (N): CB 41.041 41.041 38.047 2.994 RESID 153 (N): H 7.602 7.602 7.793 -0.191 RESID 154 (M): N 119.633 119.633 117.227 2.406 RESID 154 (M): HA 3.339 3.339 4.015 -0.676 RESID 154 (M): CA 59.333 59.333 58.286 1.047 RESID 154 (M): CB 30.533 30.533 31.557 -1.024 RESID 154 (M): H 8.105 8.105 8.042 0.063 RESID 155 (H): N 115.385 115.385 116.709 -1.324 RESID 155 (H): HA 4.088 4.088 4.327 -0.239 RESID 155 (H): CA 57.809 57.809 57.224 0.585 RESID 155 (H): CB 27.373 27.373 30.277 -2.904 RESID 155 (H): H 8.026 8.026 7.573 0.453 RESID 156 (R): N 118.115 118.115 116.902 1.213 RESID 156 (R): HA 4.094 4.094 4.398 -0.304 RESID 156 (R): CA 56.183 56.183 56.143 0.040 RESID 156 (R): CB 30.770 30.770 32.302 -1.532 RESID 156 (R): H 7.540 7.540 7.596 -0.056 RESID 157 (Y): N 121.930 121.930 120.601 1.329 RESID 157 (Y): HA 4.922 4.922 4.555 0.367 RESID 157 (Y): CA 52.388 52.388 55.561 -3.173 RESID 157 (Y): CB 35.150 35.150 37.241 -2.091 RESID 157 (Y): H 7.513 7.513 7.445 0.068 RESID 158 (P): HA 4.315 4.315 4.376 -0.061 RESID 158 (P): CA 63.737 63.737 62.773 0.964 RESID 158 (P): CB 32.388 32.388 32.480 -0.092 RESID 159 (N): N 114.595 114.595 115.583 -0.988 RESID 159 (N): HA 4.655 4.655 4.605 0.050 RESID 159 (N): CA 51.711 51.711 53.216 -1.505 RESID 159 (N): CB 38.355 38.355 39.994 -1.639 RESID 159 (N): H 8.330 8.330 8.750 -0.420 RESID 160 (Q): N 113.853 113.853 115.116 -1.263 RESID 160 (Q): HA 4.479 4.479 5.043 -0.564 RESID 160 (Q): CA 54.184 54.184 54.139 0.045 RESID 160 (Q): CB 34.167 34.167 32.849 1.318 RESID 160 (Q): H 7.193 7.193 7.341 -0.148 RESID 161 (V): N 113.073 113.073 113.269 -0.196 RESID 161 (V): HA 4.872 4.872 4.550 0.322 RESID 161 (V): CA 58.974 58.974 58.948 0.026 RESID 161 (V): CB 33.405 33.405 35.028 -1.623 RESID 161 (V): H 8.483 8.483 8.410 0.073 RESID 162 (Y): N 121.506 121.506 117.810 3.696 RESID 162 (Y): HA 5.497 5.497 5.514 -0.017 RESID 162 (Y): CA 57.041 57.041 55.833 1.208 RESID 162 (Y): CB 42.147 42.147 40.959 1.188 RESID 162 (Y): H 8.442 8.442 8.319 0.123 RESID 163 (Y): N 111.147 111.147 116.824 -5.677 RESID 163 (Y): CA 56.213 56.213 55.771 0.442 RESID 163 (Y): CB 40.270 40.270 41.267 -0.997 RESID 163 (Y): H 8.533 8.533 9.180 -0.647 RESID 164 (R): N 121.055 121.055 120.124 0.931 RESID 164 (R): HA 4.592 4.592 5.070 -0.478 RESID 164 (R): CA 53.140 53.140 52.478 0.662 RESID 164 (R): CB 29.971 29.971 31.452 -1.481 RESID 164 (R): H 7.999 7.999 8.860 -0.861 RESID 165 (P): HA 4.490 4.490 4.561 -0.071 RESID 165 (P): CA 63.264 63.264 63.215 0.049 RESID 165 (P): CB 32.587 32.587 31.816 0.771 RESID 166 (M): N 120.703 120.703 125.136 -4.433 RESID 166 (M): H 8.846 8.846 8.646 0.200 RESID 170 (S): HA 4.557 4.557 4.611 -0.054 RESID 170 (S): CA 59.140 59.140 57.813 1.327 RESID 170 (S): CB 64.140 64.140 62.559 1.581 RESID 171 (N): HA 4.751 4.751 4.802 -0.051 RESID 171 (N): CA 52.388 52.388 53.005 -0.617 RESID 171 (N): CB 39.935 39.935 39.690 0.245 RESID 172 (Q): N 120.384 120.384 124.316 -3.932 RESID 172 (Q): CA 59.367 59.367 59.438 -0.071 RESID 172 (Q): CB 29.065 29.065 28.242 0.823 RESID 172 (Q): H 8.644 8.644 9.043 -0.399 RESID 173 (N): N 116.790 116.790 117.566 -0.776 RESID 173 (N): HA 4.222 4.222 4.446 -0.224 RESID 173 (N): CA 56.650 56.650 56.033 0.617 RESID 173 (N): CB 37.912 37.912 37.276 0.636 RESID 173 (N): H 8.343 8.343 8.703 -0.360 RESID 174 (N): N 118.443 118.443 118.800 -0.357 RESID 174 (N): CA 56.013 56.013 55.790 0.223 RESID 174 (N): H 8.573 8.573 8.133 0.440 RESID 175 (F): CA 60.988 60.988 62.058 -1.070 RESID 175 (F): CB 39.335 39.335 39.209 0.126 RESID 176 (V): N 120.397 120.397 118.402 1.995 RESID 176 (V): HA 3.482 3.482 3.546 -0.064 RESID 176 (V): CA 67.760 67.760 66.789 0.971 RESID 176 (V): CB 32.042 32.042 31.280 0.762 RESID 176 (V): H 8.872 8.872 7.975 0.897 RESID 177 (H): N 116.896 116.896 117.924 -1.028 RESID 177 (H): HA 4.267 4.267 4.226 0.041 RESID 177 (H): CA 59.401 59.401 58.673 0.728 RESID 177 (H): CB 28.400 28.400 30.242 -1.842 RESID 177 (H): H 8.325 8.325 7.626 0.699 RESID 178 (D): N 118.617 118.617 120.655 -2.038 RESID 178 (D): HA 4.507 4.507 4.465 0.042 RESID 178 (D): CA 57.373 57.373 57.392 -0.019 RESID 178 (D): CB 41.219 41.219 40.784 0.435 RESID 178 (D): H 7.690 7.690 8.352 -0.662 RESID 179 (C): N 119.193 119.193 118.401 0.792 RESID 179 (C): HA 4.714 4.714 4.412 0.302 RESID 179 (C): CA 58.690 58.690 62.722 -4.032 RESID 179 (C): CB 40.804 40.804 25.889 14.915 RESID 179 (C): H 8.014 8.014 8.038 -0.024 RESID 180 (V): N 124.999 124.999 120.560 4.439 RESID 180 (V): HA 3.616 3.616 3.565 0.051 RESID 180 (V): CA 66.078 66.078 67.155 -1.077 RESID 180 (V): CB 31.912 31.912 31.366 0.546 RESID 180 (V): H 9.061 9.061 7.516 1.545 RESID 181 (N): N 116.182 116.182 118.536 -2.354 RESID 181 (N): HA 4.280 4.280 4.377 -0.097 RESID 181 (N): CA 56.556 56.556 56.303 0.253 RESID 181 (N): CB 38.908 38.908 38.333 0.575 RESID 181 (N): H 7.596 7.596 7.910 -0.314 RESID 182 (I): N 118.815 118.815 119.305 -0.490 RESID 182 (I): HA 3.714 3.714 3.681 0.033 RESID 182 (I): CA 62.304 62.304 64.457 -2.153 RESID 182 (I): CB 36.703 36.703 36.580 0.123 RESID 182 (I): H 8.678 8.678 8.635 0.043 RESID 183 (T): N 118.111 118.111 117.182 0.929 RESID 183 (T): HA 4.023 4.023 4.069 -0.046 RESID 183 (T): CA 68.647 68.647 66.763 1.884 RESID 183 (T): CB 68.680 68.680 68.585 0.095 RESID 183 (T): H 8.106 8.106 7.769 0.337 RESID 184 (I): N 120.492 120.492 121.315 -0.823 RESID 184 (I): HA 3.664 3.664 3.816 -0.152 RESID 184 (I): CA 65.418 65.418 63.805 1.613 RESID 184 (I): CB 36.531 36.531 36.577 -0.046 RESID 184 (I): H 8.430 8.430 8.632 -0.202 RESID 185 (K): N 123.000 123.000 121.684 1.316 RESID 185 (K): CA 60.147 60.147 59.806 0.341 RESID 185 (K): CB 32.429 32.429 32.314 0.115 RESID 185 (K): H 8.008 8.008 7.821 0.187 RESID 186 (Q): N 116.514 116.514 118.587 -2.073 RESID 186 (Q): HA 3.995 3.995 3.921 0.074 RESID 186 (Q): CA 57.741 57.741 58.642 -0.901 RESID 186 (Q): CB 28.187 28.187 28.201 -0.014 RESID 186 (Q): H 8.353 8.353 8.432 -0.079 RESID 187 (H): N 117.714 117.714 118.093 -0.379 RESID 187 (H): HA 4.593 4.593 4.387 0.206 RESID 187 (H): CA 58.904 58.904 59.013 -0.109 RESID 187 (H): CB 31.026 31.026 30.236 0.790 RESID 187 (H): H 8.131 8.131 8.310 -0.179 RESID 188 (T): N 112.803 112.803 114.888 -2.085 RESID 188 (T): HA 4.179 4.179 3.822 0.357 RESID 188 (T): CA 65.160 65.160 66.191 -1.031 RESID 188 (T): CB 69.167 69.167 68.844 0.323 RESID 188 (T): H 8.208 8.208 7.945 0.263 RESID 189 (V): N 122.231 122.231 122.287 -0.056 RESID 189 (V): HA 3.983 3.983 3.652 0.331 RESID 189 (V): CA 65.189 65.189 67.205 -2.016 RESID 189 (V): CB 31.981 31.981 31.047 0.933 RESID 189 (V): H 7.961 7.961 8.338 -0.377 RESID 190 (T): N 115.336 115.336 114.890 0.446 RESID 190 (T): HA 4.206 4.206 4.045 0.161 RESID 190 (T): CA 64.314 64.314 67.187 -2.873 RESID 190 (T): CB 69.159 69.159 68.262 0.897 RESID 190 (T): H 8.064 8.064 7.597 0.467 RESID 191 (T): N 114.576 114.576 114.516 0.060 RESID 191 (T): HA 4.170 4.170 4.227 -0.057 RESID 191 (T): CA 64.189 64.189 65.223 -1.034 RESID 191 (T): CB 69.009 69.009 68.563 0.446 RESID 191 (T): H 7.996 7.996 7.572 0.424 RESID 192 (T): N 116.916 116.916 119.044 -2.128 RESID 192 (T): HA 4.359 4.359 4.353 0.006 RESID 192 (T): CA 64.201 64.201 66.709 -2.508 RESID 192 (T): CB 69.159 69.159 68.579 0.580 RESID 192 (T): H 8.139 8.139 8.411 -0.272 RESID 193 (T): N 115.788 115.788 115.724 0.064 RESID 193 (T): HA 4.217 4.217 4.277 -0.060 RESID 193 (T): CA 63.839 63.839 64.159 -0.320 RESID 193 (T): CB 69.002 69.002 68.796 0.205 RESID 193 (T): H 7.843 7.843 7.640 0.203 RESID 194 (K): N 120.872 120.872 119.781 1.091 RESID 194 (K): HA 4.339 4.339 4.555 -0.216 RESID 194 (K): CA 56.454 56.454 54.914 1.540 RESID 194 (K): CB 32.636 32.636 32.962 -0.325 RESID 194 (K): H 7.739 7.739 7.543 0.196 RESID 195 (G): N 108.815 108.815 109.427 -0.612 RESID 195 (G): CA 45.511 45.511 45.303 0.208 RESID 195 (G): H 8.041 8.041 7.636 0.405 RESID 196 (E): N 120.018 120.018 118.420 1.598 RESID 196 (E): HA 4.209 4.209 4.096 0.113 RESID 196 (E): CA 55.742 55.742 56.465 -0.723 RESID 196 (E): CB 30.673 30.673 30.550 0.123 RESID 196 (E): H 7.605 7.605 8.006 -0.401 RESID 197 (N): N 119.624 119.624 123.901 -4.277 RESID 197 (N): HA 4.621 4.621 4.827 -0.206 RESID 197 (N): CA 52.828 52.828 53.574 -0.746 RESID 197 (N): CB 40.491 40.491 39.555 0.936 RESID 197 (N): H 8.389 8.389 8.945 -0.556 RESID 198 (F): N 121.886 121.886 118.639 3.247 RESID 198 (F): HA 5.266 5.266 5.074 0.192 RESID 198 (F): CA 56.827 56.827 56.757 0.070 RESID 198 (F): CB 40.098 40.098 40.535 -0.437 RESID 198 (F): H 8.604 8.604 7.503 1.101 RESID 199 (T): N 116.137 116.137 111.933 4.204 RESID 199 (T): HA 4.604 4.604 4.707 -0.103 RESID 199 (T): CA 60.455 60.455 60.237 0.218 RESID 199 (T): CB 72.222 72.222 71.130 1.092 RESID 199 (T): H 9.532 9.532 9.514 0.018 RESID 200 (E): N 119.964 119.964 120.372 -0.408 RESID 200 (E): HA 4.051 4.051 4.276 -0.225 RESID 200 (E): CA 59.877 59.877 60.000 -0.123 RESID 200 (E): CB 28.787 28.787 28.964 -0.177 RESID 200 (E): H 9.094 9.094 9.087 0.007 RESID 201 (T): N 116.175 116.175 115.995 0.180 RESID 201 (T): HA 3.777 3.777 4.128 -0.351 RESID 201 (T): CA 66.979 66.979 66.448 0.531 RESID 201 (T): CB 68.609 68.609 68.160 0.449 RESID 201 (T): H 7.908 7.908 8.265 -0.357 RESID 202 (D): N 119.979 119.979 122.869 -2.890 RESID 202 (D): HA 4.606 4.606 4.760 -0.154 RESID 202 (D): CA 58.057 58.057 58.208 -0.151 RESID 202 (D): CB 41.747 41.747 40.925 0.822 RESID 202 (D): H 7.440 7.440 7.901 -0.461 RESID 203 (V): N 119.217 119.217 120.073 -0.856 RESID 203 (V): HA 3.235 3.235 3.569 -0.334 RESID 203 (V): CA 67.951 67.951 66.640 1.311 RESID 203 (V): CB 31.269 31.269 31.401 -0.132 RESID 203 (V): H 8.181 8.181 7.726 0.455 RESID 204 (K): N 119.368 119.368 120.435 -1.067 RESID 204 (K): HA 4.053 4.053 4.337 -0.284 RESID 204 (K): CA 59.526 59.526 58.481 1.045 RESID 204 (K): CB 32.165 32.165 31.881 0.284 RESID 204 (K): H 7.766 7.766 7.993 -0.227 RESID 205 (M): N 118.449 118.449 119.047 -0.598 RESID 205 (M): HA 4.212 4.212 4.305 -0.093 RESID 205 (M): CA 59.932 59.932 58.198 1.734 RESID 205 (M): CB 33.078 33.078 32.165 0.913 RESID 205 (M): H 8.208 8.208 8.356 -0.148 RESID 206 (M): N 118.457 118.457 115.780 2.677 RESID 206 (M): HA 3.628 3.628 3.992 -0.364 RESID 206 (M): CA 60.147 60.147 58.916 1.231 RESID 206 (M): CB 32.777 32.777 31.398 1.379 RESID 206 (M): H 8.731 8.731 7.588 1.143 RESID 207 (E): N 119.394 119.394 121.351 -1.957 RESID 207 (E): HA 3.672 3.672 3.866 -0.194 RESID 207 (E): CA 60.742 60.742 59.487 1.255 RESID 207 (E): CB 28.448 28.448 29.247 -0.799 RESID 207 (E): H 8.650 8.650 8.566 0.084 RESID 208 (R): N 117.131 117.131 119.870 -2.739 RESID 208 (R): HA 4.163 4.163 4.095 0.068 RESID 208 (R): CA 58.283 58.283 58.618 -0.335 RESID 208 (R): CB 30.101 30.101 29.942 0.160 RESID 208 (R): H 7.205 7.205 8.221 -1.016 RESID 209 (M): N 120.120 120.120 116.974 3.146 RESID 209 (M): HA 3.852 3.852 4.210 -0.358 RESID 209 (M): CA 59.571 59.571 59.020 0.551 RESID 209 (M): CB 32.042 32.042 32.442 -0.400 RESID 209 (M): H 8.377 8.377 7.681 0.696 RESID 210 (V): N 119.588 119.588 121.630 -2.042 RESID 210 (V): HA 3.687 3.687 3.599 0.088 RESID 210 (V): CA 66.016 66.016 67.068 -1.052 RESID 210 (V): CB 31.497 31.497 30.742 0.755 RESID 210 (V): H 9.566 9.566 8.247 1.319 RESID 211 (E): N 121.174 121.174 119.439 1.735 RESID 211 (E): HA 3.566 3.566 3.957 -0.391 RESID 211 (E): CA 61.072 61.072 59.701 1.371 RESID 211 (E): CB 28.921 28.921 29.631 -0.710 RESID 211 (E): H 7.856 7.856 8.047 -0.191 RESID 212 (Q): N 114.809 114.809 118.126 -3.317 RESID 212 (Q): HA 3.964 3.964 4.093 -0.129 RESID 212 (Q): CA 58.927 58.927 57.935 0.992 RESID 212 (Q): CB 27.583 27.583 28.406 -0.823 RESID 212 (Q): H 7.004 7.004 7.567 -0.563 RESID 213 (M): N 119.613 119.613 122.289 -2.676 RESID 213 (M): HA 4.146 4.146 4.075 0.071 RESID 213 (M): CA 59.842 59.842 59.751 0.091 RESID 213 (M): CB 31.911 31.911 32.676 -0.765 RESID 213 (M): H 8.015 8.015 8.575 -0.560 RESID 214 (C): N 119.258 119.258 117.442 1.816 RESID 214 (C): HA 4.259 4.259 4.162 0.097 RESID 214 (C): CA 60.011 60.011 62.822 -2.811 RESID 214 (C): CB 42.063 42.063 25.880 16.183 RESID 214 (C): H 9.279 9.279 7.960 1.319 RESID 215 (I): N 123.891 123.891 120.220 3.671 RESID 215 (I): HA 3.546 3.546 3.621 -0.075 RESID 215 (I): CA 66.428 66.428 65.629 0.799 RESID 215 (I): CB 37.814 37.814 37.689 0.125 RESID 215 (I): H 8.195 8.195 7.791 0.404 RESID 216 (T): N 118.815 118.815 116.178 2.637 RESID 216 (T): HA 3.918 3.918 3.975 -0.057 RESID 216 (T): CA 67.400 67.400 66.822 0.578 RESID 216 (T): CB 69.608 69.608 68.279 1.329 RESID 216 (T): H 8.091 8.091 8.427 -0.336 RESID 217 (Q): N 122.330 122.330 122.538 -0.208 RESID 217 (Q): HA 3.625 3.625 3.925 -0.300 RESID 217 (Q): CA 58.622 58.622 59.539 -0.917 RESID 217 (Q): CB 28.134 28.134 28.521 -0.387 RESID 217 (Q): H 8.742 8.742 8.695 0.047 RESID 218 (Y): N 121.548 121.548 120.984 0.564 RESID 218 (Y): HA 4.532 4.532 4.106 0.426 RESID 218 (Y): CA 61.976 61.976 61.711 0.265 RESID 218 (Y): CB 37.912 37.912 38.509 -0.597 RESID 218 (Y): H 8.565 8.565 7.952 0.613 RESID 219 (E): N 120.789 120.789 119.114 1.675 RESID 219 (E): HA 3.746 3.746 4.008 -0.262 RESID 219 (E): CA 59.356 59.356 59.882 -0.526 RESID 219 (E): CB 28.324 28.324 29.337 -1.013 RESID 219 (E): H 8.273 8.273 8.183 0.090 RESID 220 (R): N 119.196 119.196 118.592 0.604 RESID 220 (R): HA 3.960 3.960 4.087 -0.127 RESID 220 (R): CA 59.266 59.266 59.455 -0.189 RESID 220 (R): CB 30.337 30.337 30.411 -0.074 RESID 220 (R): H 7.953 7.953 8.252 -0.299 RESID 221 (E): N 118.869 118.869 119.432 -0.563 RESID 221 (E): HA 4.008 4.008 4.079 -0.071 RESID 221 (E): CA 57.967 57.967 58.714 -0.747 RESID 221 (E): CB 29.708 29.708 29.313 0.395 RESID 221 (E): H 8.319 8.319 8.218 0.101 RESID 222 (S): N 115.760 115.760 116.086 -0.326 RESID 222 (S): HA 3.902 3.902 4.046 -0.144 RESID 222 (S): CA 61.231 61.231 61.478 -0.247 RESID 222 (S): CB 62.761 62.761 63.367 -0.606 RESID 222 (S): H 8.364 8.364 8.187 0.177 RESID 223 (Q): N 120.369 120.369 119.548 0.821 RESID 223 (Q): HA 4.099 4.099 4.349 -0.250 RESID 223 (Q): CA 58.114 58.114 58.375 -0.261 RESID 223 (Q): CB 28.370 28.370 28.376 -0.006 RESID 223 (Q): H 7.604 7.604 7.907 -0.303 RESID 224 (A): N 120.824 120.824 120.551 0.273 RESID 224 (A): HA 4.152 4.152 4.208 -0.056 RESID 224 (A): CA 54.154 54.154 53.000 1.154 RESID 224 (A): CB 18.645 18.645 18.556 0.089 RESID 224 (A): H 7.505 7.505 7.702 -0.197 RESID 225 (Y): N 119.164 119.164 117.951 1.213 RESID 225 (Y): HA 4.172 4.172 4.213 -0.041 RESID 225 (Y): CA 60.252 60.252 59.812 0.440 RESID 225 (Y): CB 38.994 38.994 38.503 0.491 RESID 225 (Y): H 7.990 7.990 7.569 0.421 RESID 226 (Y): N 118.218 118.218 117.624 0.594 RESID 226 (Y): HA 4.355 4.355 4.333 0.022 RESID 226 (Y): CA 59.120 59.120 57.687 1.433 RESID 226 (Y): CB 38.207 38.207 39.053 -0.846 RESID 226 (Y): H 7.897 7.897 7.252 0.645 RESID 227 (Q): N 119.608 119.608 119.702 -0.094 RESID 227 (Q): HA 4.213 4.213 4.192 0.021 RESID 227 (Q): CA 56.350 56.350 56.554 -0.204 RESID 227 (Q): CB 28.912 28.912 29.301 -0.389 RESID 227 (Q): H 7.847 7.847 8.498 -0.651 RESID 228 (R): N 120.799 120.799 121.246 -0.447 RESID 228 (R): HA 4.244 4.244 4.537 -0.293 RESID 228 (R): CA 56.793 56.793 54.866 1.927 RESID 228 (R): CB 30.731 30.731 31.319 -0.588 RESID 228 (R): H 7.947 7.947 8.389 -0.442 RESID 229 (G): N 109.550 109.550 108.268 1.282 RESID 229 (G): CA 45.296 45.296 45.515 -0.219 RESID 229 (G): H 8.244 8.244 8.517 -0.273 RESID 230 (S): N 115.760 115.760 117.143 -1.383 RESID 230 (S): HA 4.471 4.471 4.845 -0.374 RESID 230 (S): CA 58.249 58.249 57.839 0.410 RESID 230 (S): CB 64.256 64.256 63.245 1.011 RESID 230 (S): H 8.117 8.117 7.952 0.165 N HA C CA CB H RESID 122 (V): 1.795 -0.436 ----- 1.643 -1.120 0.093 RESID 123 (G): 3.747 ----- ----- 0.468 ----- 0.168 RESID 124 (G): -0.428 ----- ----- 0.222 ----- 0.104 RESID 125 (L): 2.059 -0.213 ----- 0.666 -0.154 0.382 RESID 126 (G): 0.325 ----- ----- 1.068 ----- -0.235 RESID 127 (G): -1.436 ----- ----- 0.223 ----- 0.026 RESID 128 (Y): -3.293 -0.365 ----- 0.563 0.749 0.021 RESID 129 (M): -0.170 -0.137 ----- -0.296 -1.385 0.163 RESID 130 (L): -0.620 -0.317 ----- -0.828 0.062 -0.360 RESID 131 (G): 0.565 ----- ----- 0.293 ----- 0.364 RESID 132 (S): -3.361 -0.024 ----- -0.348 0.469 0.024 RESID 133 (A): -1.676 -0.146 ----- 1.311 -1.730 0.466 RESID 134 (M): -0.427 0.094 ----- -1.296 2.814 0.502 RESID 135 (S): -3.538 -0.142 ----- -1.022 -0.151 -0.193 RESID 136 (R): 5.562 ----- ----- 1.219 ----- 0.764 RESID 137 (P): ----- -0.179 ----- -0.505 0.083 ----- RESID 138 (I): -2.068 -0.469 ----- 1.724 -4.321 0.276 RESID 139 (I): 1.466 -0.343 ----- -1.396 -1.536 -2.237 RESID 140 (H): -3.841 0.138 ----- -1.651 -2.702 -0.111 RESID 141 (F): -1.152 -0.402 ----- 0.430 1.407 2.144 RESID 142 (G): 5.895 ----- ----- 0.281 ----- 0.324 RESID 143 (S): -3.672 -0.086 ----- 0.044 0.227 -1.096 RESID 144 (D): 3.202 -0.138 ----- -0.401 -0.372 0.053 RESID 145 (Y): -1.457 0.077 ----- -0.382 -0.554 0.271 RESID 146 (E): 1.564 -0.530 ----- 0.250 0.978 -0.764 RESID 147 (D): -1.408 -0.149 ----- 1.388 -1.214 0.582 RESID 148 (R): 1.249 -0.227 ----- 0.794 -0.718 -0.105 RESID 149 (Y): 0.528 -0.226 ----- 0.817 -0.238 -0.444 RESID 150 (Y): 1.372 -0.066 ----- 1.312 -0.266 0.760 RESID 151 (R): -0.933 -0.038 ----- 1.320 -0.106 -0.057 RESID 152 (E): -0.832 0.270 ----- -0.413 0.022 0.561 RESID 153 (N): -3.305 0.130 ----- -0.339 2.994 -0.191 RESID 154 (M): 2.406 -0.676 ----- 1.047 -1.024 0.063 RESID 155 (H): -1.324 -0.239 ----- 0.585 -2.904 0.453 RESID 156 (R): 1.213 -0.304 ----- 0.040 -1.532 -0.056 RESID 157 (Y): 1.329 0.367 ----- -3.173 -2.091 0.068 RESID 158 (P): ----- -0.061 ----- 0.964 -0.092 ----- RESID 159 (N): -0.988 0.050 ----- -1.505 -1.639 -0.420 RESID 160 (Q): -1.263 -0.564 ----- 0.045 1.318 -0.148 RESID 161 (V): -0.196 0.322 ----- 0.026 -1.623 0.073 RESID 162 (Y): 3.696 -0.017 ----- 1.208 1.188 0.123 RESID 163 (Y): -5.677 ----- ----- 0.442 -0.997 -0.647 RESID 164 (R): 0.931 -0.478 ----- 0.662 -1.481 -0.861 RESID 165 (P): ----- -0.071 ----- 0.049 0.771 ----- RESID 166 (M): -4.433 ----- ----- ----- ----- 0.200 RESID 170 (S): ----- -0.054 ----- 1.327 1.581 ----- RESID 171 (N): ----- -0.051 ----- -0.617 0.245 ----- RESID 172 (Q): -3.932 ----- ----- -0.071 0.823 -0.399 RESID 173 (N): -0.776 -0.224 ----- 0.617 0.636 -0.360 RESID 174 (N): -0.357 ----- ----- 0.223 ----- 0.440 RESID 175 (F): ----- ----- ----- -1.070 0.126 ----- RESID 176 (V): 1.995 -0.064 ----- 0.971 0.762 0.897 RESID 177 (H): -1.028 0.041 ----- 0.728 -1.842 0.699 RESID 178 (D): -2.038 0.042 ----- -0.019 0.435 -0.662 RESID 179 (C): 0.792 0.302 ----- -4.032 14.915 -0.024 RESID 180 (V): 4.439 0.051 ----- -1.077 0.546 1.545 RESID 181 (N): -2.354 -0.097 ----- 0.253 0.575 -0.314 RESID 182 (I): -0.490 0.033 ----- -2.153 0.123 0.043 RESID 183 (T): 0.929 -0.046 ----- 1.884 0.095 0.337 RESID 184 (I): -0.823 -0.152 ----- 1.613 -0.046 -0.202 RESID 185 (K): 1.316 ----- ----- 0.341 0.115 0.187 RESID 186 (Q): -2.073 0.074 ----- -0.901 -0.014 -0.079 RESID 187 (H): -0.379 0.206 ----- -0.109 0.790 -0.179 RESID 188 (T): -2.085 0.357 ----- -1.031 0.323 0.263 RESID 189 (V): -0.056 0.331 ----- -2.016 0.933 -0.377 RESID 190 (T): 0.446 0.161 ----- -2.873 0.897 0.467 RESID 191 (T): 0.060 -0.057 ----- -1.034 0.446 0.424 RESID 192 (T): -2.128 0.006 ----- -2.508 0.580 -0.272 RESID 193 (T): 0.064 -0.060 ----- -0.320 0.205 0.203 RESID 194 (K): 1.091 -0.216 ----- 1.540 -0.325 0.196 RESID 195 (G): -0.612 ----- ----- 0.208 ----- 0.405 RESID 196 (E): 1.598 0.113 ----- -0.723 0.123 -0.401 RESID 197 (N): -4.277 -0.206 ----- -0.746 0.936 -0.556 RESID 198 (F): 3.247 0.192 ----- 0.070 -0.437 1.101 RESID 199 (T): 4.204 -0.103 ----- 0.218 1.092 0.018 RESID 200 (E): -0.408 -0.225 ----- -0.123 -0.177 0.007 RESID 201 (T): 0.180 -0.351 ----- 0.531 0.449 -0.357 RESID 202 (D): -2.890 -0.154 ----- -0.151 0.822 -0.461 RESID 203 (V): -0.856 -0.334 ----- 1.311 -0.132 0.455 RESID 204 (K): -1.067 -0.284 ----- 1.045 0.284 -0.227 RESID 205 (M): -0.598 -0.093 ----- 1.734 0.913 -0.148 RESID 206 (M): 2.677 -0.364 ----- 1.231 1.379 1.143 RESID 207 (E): -1.957 -0.194 ----- 1.255 -0.799 0.084 RESID 208 (R): -2.739 0.068 ----- -0.335 0.160 -1.016 RESID 209 (M): 3.146 -0.358 ----- 0.551 -0.400 0.696 RESID 210 (V): -2.042 0.088 ----- -1.052 0.755 1.319 RESID 211 (E): 1.735 -0.391 ----- 1.371 -0.710 -0.191 RESID 212 (Q): -3.317 -0.129 ----- 0.992 -0.823 -0.563 RESID 213 (M): -2.676 0.071 ----- 0.091 -0.765 -0.560 RESID 214 (C): 1.816 0.097 ----- -2.811 16.183 1.319 RESID 215 (I): 3.671 -0.075 ----- 0.799 0.125 0.404 RESID 216 (T): 2.637 -0.057 ----- 0.578 1.329 -0.336 RESID 217 (Q): -0.208 -0.300 ----- -0.917 -0.387 0.047 RESID 218 (Y): 0.564 0.426 ----- 0.265 -0.597 0.613 RESID 219 (E): 1.675 -0.262 ----- -0.526 -1.013 0.090 RESID 220 (R): 0.604 -0.127 ----- -0.189 -0.074 -0.299 RESID 221 (E): -0.563 -0.071 ----- -0.747 0.395 0.101 RESID 222 (S): -0.326 -0.144 ----- -0.247 -0.606 0.177 RESID 223 (Q): 0.821 -0.250 ----- -0.261 -0.006 -0.303 RESID 224 (A): 0.273 -0.056 ----- 1.154 0.089 -0.197 RESID 225 (Y): 1.213 -0.041 ----- 0.440 0.491 0.421 RESID 226 (Y): 0.594 0.022 ----- 1.433 -0.846 0.645 RESID 227 (Q): -0.094 0.021 ----- -0.204 -0.389 -0.651 RESID 228 (R): -0.447 -0.293 ----- 1.927 -0.588 -0.442 RESID 229 (G): 1.282 ----- ----- -0.219 ----- -0.273 RESID 230 (S): -1.383 -0.374 ----- 0.410 1.011 0.165 DATA CS_STAT_INFO N RMS: 2.245 ppm Count: 101 Average Difference: 0.142 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 108 Average Difference: 0.090 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 106 Average Difference: -0.042 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 2.498 ppm Count: 96 Average Difference: -0.260 +/- 2.497 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 101 Average Difference: -0.058 +/- 0.579 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 123.854 -4.230 RESID 121 (V): HA 4.111 4.111 4.529 -0.418 RESID 121 (V): CA 62.163 62.163 62.118 0.045 RESID 121 (V): CB 32.473 32.473 31.898 0.574 RESID 121 (V): H 8.091 8.091 8.241 -0.150 RESID 122 (V): N 124.582 124.582 124.356 0.226 RESID 122 (V): HA 4.070 4.070 4.418 -0.348 RESID 122 (V): CA 62.427 62.427 62.433 -0.006 RESID 122 (V): CB 32.655 32.655 33.956 -1.301 RESID 122 (V): H 8.224 8.224 8.282 -0.058 RESID 123 (G): N 113.420 113.420 115.402 -1.982 RESID 123 (G): CA 45.376 45.376 45.128 0.248 RESID 123 (G): H 8.528 8.528 8.535 -0.007 RESID 124 (G): N 108.438 108.438 108.566 -0.128 RESID 124 (G): CA 45.342 45.342 45.237 0.105 RESID 124 (G): H 8.228 8.228 7.980 0.248 RESID 125 (L): N 121.917 121.917 121.563 0.354 RESID 125 (L): HA 4.344 4.344 4.825 -0.481 RESID 125 (L): CA 54.900 54.900 55.792 -0.892 RESID 125 (L): CB 42.609 42.609 45.056 -2.447 RESID 125 (L): H 8.171 8.171 7.894 0.277 RESID 126 (G): N 109.965 109.965 110.156 -0.191 RESID 126 (G): CA 46.197 46.197 45.337 0.860 RESID 126 (G): H 8.468 8.468 8.122 0.346 RESID 127 (G): N 108.830 108.830 108.490 0.340 RESID 127 (G): CA 45.163 45.163 44.685 0.478 RESID 127 (G): H 8.282 8.282 8.192 0.090 RESID 128 (Y): N 117.667 117.667 118.171 -0.504 RESID 128 (Y): HA 4.468 4.468 4.924 -0.456 RESID 128 (Y): CA 58.046 58.046 55.986 2.061 RESID 128 (Y): CB 40.257 40.257 40.465 -0.208 RESID 128 (Y): H 7.700 7.700 7.420 0.280 RESID 129 (M): N 120.799 120.799 122.069 -1.270 RESID 129 (M): HA 4.501 4.501 4.799 -0.298 RESID 129 (M): CA 53.699 53.699 54.078 -0.379 RESID 129 (M): CB 34.459 34.459 36.507 -2.048 RESID 129 (M): H 8.984 8.984 9.112 -0.128 RESID 130 (L): N 121.559 121.559 126.468 -4.909 RESID 130 (L): HA 4.460 4.460 4.882 -0.422 RESID 130 (L): CA 53.104 53.104 54.547 -1.443 RESID 130 (L): CB 43.706 43.706 43.368 0.338 RESID 130 (L): H 8.037 8.037 8.529 -0.492 RESID 131 (G): N 114.981 114.981 115.253 -0.272 RESID 131 (G): CA 44.810 44.810 44.409 0.401 RESID 131 (G): H 9.293 9.293 8.935 0.358 RESID 132 (S): N 113.682 113.682 115.795 -2.113 RESID 132 (S): HA 4.391 4.391 4.649 -0.258 RESID 132 (S): CA 58.520 58.520 57.748 0.771 RESID 132 (S): CB 64.166 64.166 64.236 -0.070 RESID 132 (S): H 8.348 8.348 8.539 -0.191 RESID 133 (A): N 125.770 125.770 123.888 1.882 RESID 133 (A): HA 4.384 4.384 4.772 -0.388 RESID 133 (A): CA 52.931 52.931 50.542 2.389 RESID 133 (A): CB 18.465 18.465 21.255 -2.790 RESID 133 (A): H 8.755 8.755 8.253 0.502 RESID 134 (M): N 120.750 120.750 118.619 2.131 RESID 134 (M): HA 4.734 4.734 4.796 -0.062 RESID 134 (M): CA 53.845 53.845 53.881 -0.036 RESID 134 (M): CB 37.222 37.222 35.156 2.066 RESID 134 (M): H 8.676 8.676 8.165 0.511 RESID 135 (S): N 116.137 116.137 120.605 -4.468 RESID 135 (S): HA 4.309 4.309 4.294 0.015 RESID 135 (S): CA 59.074 59.074 60.421 -1.347 RESID 135 (S): CB 63.575 63.575 63.569 0.006 RESID 135 (S): H 8.416 8.416 8.581 -0.165 RESID 136 (R): N 126.711 126.711 119.447 7.264 RESID 136 (R): CA 54.895 54.895 53.590 1.304 RESID 136 (R): H 8.580 8.580 7.947 0.633 RESID 137 (P): HA 4.413 4.413 4.535 -0.122 RESID 137 (P): CA 62.145 62.145 62.903 -0.758 RESID 137 (P): CB 32.271 32.271 32.171 0.100 RESID 138 (I): N 122.330 122.330 124.834 -2.504 RESID 138 (I): HA 4.139 4.139 4.637 -0.498 RESID 138 (I): CA 60.892 60.892 58.878 2.014 RESID 138 (I): CB 36.300 36.300 40.634 -4.334 RESID 138 (I): H 8.670 8.670 8.196 0.474 RESID 139 (I): N 126.938 126.938 126.308 0.630 RESID 139 (I): HA 3.890 3.890 4.197 -0.307 RESID 139 (I): CA 58.520 58.520 59.811 -1.291 RESID 139 (I): CB 38.829 38.829 39.262 -0.433 RESID 139 (I): H 6.219 6.219 8.593 -2.374 RESID 140 (H): N 121.930 121.930 126.064 -4.134 RESID 140 (H): HA 4.935 4.935 4.794 0.141 RESID 140 (H): CA 54.082 54.082 55.929 -1.847 RESID 140 (H): CB 29.585 29.585 32.011 -2.426 RESID 140 (H): H 8.180 8.180 8.457 -0.277 RESID 141 (F): N 124.229 124.229 125.261 -1.032 RESID 141 (F): HA 4.302 4.302 4.528 -0.226 RESID 141 (F): CA 59.367 59.367 59.396 -0.029 RESID 141 (F): CB 41.594 41.594 39.857 1.737 RESID 141 (F): H 10.365 10.365 8.738 1.627 RESID 142 (G): N 108.824 108.824 102.019 6.805 RESID 142 (G): CA 45.714 45.714 45.472 0.242 RESID 142 (G): H 8.965 8.965 8.862 0.103 RESID 143 (S): N 111.850 111.850 115.953 -4.103 RESID 143 (S): HA 4.770 4.770 4.757 0.013 RESID 143 (S): CA 56.657 56.657 57.841 -1.184 RESID 143 (S): CB 66.165 66.165 66.342 -0.177 RESID 143 (S): H 7.257 7.257 8.614 -1.357 RESID 144 (D): N 124.733 124.733 123.668 1.065 RESID 144 (D): HA 4.470 4.470 4.416 0.054 RESID 144 (D): CA 57.549 57.549 56.759 0.790 RESID 144 (D): CB 40.505 40.505 40.961 -0.456 RESID 144 (D): H 9.003 9.003 8.948 0.055 RESID 145 (Y): N 118.819 118.819 120.137 -1.318 RESID 145 (Y): HA 4.168 4.168 4.081 0.087 RESID 145 (Y): CA 61.468 61.468 61.841 -0.373 RESID 145 (Y): CB 37.912 37.912 38.385 -0.473 RESID 145 (Y): H 8.534 8.534 8.213 0.321 RESID 146 (E): N 119.247 119.247 117.464 1.783 RESID 146 (E): HA 3.565 3.565 3.853 -0.288 RESID 146 (E): CA 59.808 59.808 59.971 -0.164 RESID 146 (E): CB 30.059 30.059 28.938 1.121 RESID 146 (E): H 7.675 7.675 8.460 -0.785 RESID 147 (D): N 119.643 119.643 120.867 -1.224 RESID 147 (D): HA 4.646 4.646 4.775 -0.129 RESID 147 (D): CA 58.503 58.503 57.101 1.402 RESID 147 (D): CB 40.171 40.171 41.142 -0.971 RESID 147 (D): H 8.200 8.200 7.383 0.817 RESID 148 (R): N 120.244 120.244 119.227 1.017 RESID 148 (R): HA 4.000 4.000 4.055 -0.055 RESID 148 (R): CA 59.636 59.636 59.293 0.343 RESID 148 (R): CB 30.059 30.059 30.474 -0.415 RESID 148 (R): H 8.178 8.178 8.423 -0.245 RESID 149 (Y): N 121.408 121.408 120.535 0.873 RESID 149 (Y): HA 3.803 3.803 4.006 -0.203 RESID 149 (Y): CA 62.247 62.247 61.898 0.349 RESID 149 (Y): CB 38.118 38.118 38.287 -0.169 RESID 149 (Y): H 8.283 8.283 8.225 0.058 RESID 150 (Y): N 120.797 120.797 118.836 1.961 RESID 150 (Y): HA 4.068 4.068 4.337 -0.269 RESID 150 (Y): CA 63.117 63.117 61.319 1.798 RESID 150 (Y): CB 38.257 38.257 38.576 -0.319 RESID 150 (Y): H 8.948 8.948 8.051 0.897 RESID 151 (R): N 118.057 118.057 118.080 -0.023 RESID 151 (R): HA 3.909 3.909 3.655 0.254 RESID 151 (R): CA 60.050 60.050 59.490 0.560 RESID 151 (R): CB 29.901 29.901 30.088 -0.187 RESID 151 (R): H 7.976 7.976 7.567 0.409 RESID 152 (E): N 116.916 116.916 116.905 0.011 RESID 152 (E): HA 4.049 4.049 4.029 0.020 RESID 152 (E): CA 58.125 58.125 58.540 -0.415 RESID 152 (E): CB 29.743 29.743 29.293 0.450 RESID 152 (E): H 8.162 8.162 7.911 0.251 RESID 153 (N): N 114.867 114.867 115.837 -0.970 RESID 153 (N): HA 4.231 4.231 4.532 -0.301 RESID 153 (N): CA 54.800 54.800 53.696 1.104 RESID 153 (N): CB 41.041 41.041 38.989 2.052 RESID 153 (N): H 7.602 7.602 7.204 0.398 RESID 154 (M): N 119.633 119.633 119.111 0.522 RESID 154 (M): HA 3.339 3.339 3.977 -0.638 RESID 154 (M): CA 59.333 59.333 58.968 0.365 RESID 154 (M): CB 30.533 30.533 31.535 -1.002 RESID 154 (M): H 8.105 8.105 7.436 0.669 RESID 155 (H): N 115.385 115.385 113.947 1.438 RESID 155 (H): HA 4.088 4.088 4.552 -0.464 RESID 155 (H): CA 57.809 57.809 56.217 1.593 RESID 155 (H): CB 27.373 27.373 29.805 -2.432 RESID 155 (H): H 8.026 8.026 7.957 0.069 RESID 156 (R): N 118.115 118.115 117.992 0.123 RESID 156 (R): HA 4.094 4.094 4.308 -0.214 RESID 156 (R): CA 56.183 56.183 56.248 -0.065 RESID 156 (R): CB 30.770 30.770 30.802 -0.032 RESID 156 (R): H 7.540 7.540 7.703 -0.163 RESID 157 (Y): N 121.930 121.930 120.012 1.918 RESID 157 (Y): HA 4.922 4.922 4.603 0.319 RESID 157 (Y): CA 52.388 52.388 54.781 -2.393 RESID 157 (Y): CB 35.150 35.150 37.257 -2.107 RESID 157 (Y): H 7.513 7.513 6.868 0.645 RESID 158 (P): HA 4.315 4.315 4.477 -0.162 RESID 158 (P): CA 63.737 63.737 62.942 0.795 RESID 158 (P): CB 32.388 32.388 32.629 -0.241 RESID 159 (N): N 114.595 114.595 116.791 -2.196 RESID 159 (N): HA 4.655 4.655 4.696 -0.041 RESID 159 (N): CA 51.711 51.711 53.196 -1.485 RESID 159 (N): CB 38.355 38.355 40.085 -1.730 RESID 159 (N): H 8.330 8.330 8.830 -0.500 RESID 160 (Q): N 113.853 113.853 116.350 -2.497 RESID 160 (Q): HA 4.479 4.479 4.880 -0.401 RESID 160 (Q): CA 54.184 54.184 53.970 0.214 RESID 160 (Q): CB 34.167 34.167 32.681 1.486 RESID 160 (Q): H 7.193 7.193 7.513 -0.320 RESID 161 (V): N 113.073 113.073 113.982 -0.909 RESID 161 (V): HA 4.872 4.872 4.139 0.733 RESID 161 (V): CA 58.974 58.974 59.063 -0.089 RESID 161 (V): CB 33.405 33.405 33.640 -0.235 RESID 161 (V): H 8.483 8.483 7.882 0.601 RESID 162 (Y): N 121.506 121.506 117.849 3.657 RESID 162 (Y): HA 5.497 5.497 5.535 -0.038 RESID 162 (Y): CA 57.041 57.041 55.929 1.112 RESID 162 (Y): CB 42.147 42.147 40.687 1.460 RESID 162 (Y): H 8.442 8.442 8.533 -0.091 RESID 163 (Y): N 111.147 111.147 116.620 -5.473 RESID 163 (Y): CA 56.213 56.213 55.557 0.656 RESID 163 (Y): CB 40.270 40.270 41.005 -0.735 RESID 163 (Y): H 8.533 8.533 9.229 -0.696 RESID 164 (R): N 121.055 121.055 119.484 1.571 RESID 164 (R): HA 4.592 4.592 4.954 -0.362 RESID 164 (R): CA 53.140 53.140 52.836 0.304 RESID 164 (R): CB 29.971 29.971 32.448 -2.477 RESID 164 (R): H 7.999 7.999 8.598 -0.599 RESID 165 (P): HA 4.490 4.490 4.828 -0.338 RESID 165 (P): CA 63.264 63.264 63.415 -0.151 RESID 165 (P): CB 32.587 32.587 31.746 0.841 RESID 166 (M): N 120.703 120.703 124.080 -3.377 RESID 166 (M): H 8.846 8.846 8.626 0.220 RESID 170 (S): HA 4.557 4.557 4.234 0.323 RESID 170 (S): CA 59.140 59.140 59.160 -0.020 RESID 170 (S): CB 64.140 64.140 63.374 0.766 RESID 171 (N): HA 4.751 4.751 4.732 0.019 RESID 171 (N): CA 52.388 52.388 52.736 -0.348 RESID 171 (N): CB 39.935 39.935 38.726 1.209 RESID 172 (Q): N 120.384 120.384 122.997 -2.613 RESID 172 (Q): CA 59.367 59.367 55.657 3.710 RESID 172 (Q): CB 29.065 29.065 31.208 -2.143 RESID 172 (Q): H 8.644 8.644 8.605 0.039 RESID 173 (N): N 116.790 116.790 123.716 -6.926 RESID 173 (N): HA 4.222 4.222 4.372 -0.150 RESID 173 (N): CA 56.650 56.650 56.412 0.238 RESID 173 (N): CB 37.912 37.912 38.483 -0.570 RESID 173 (N): H 8.343 8.343 8.955 -0.612 RESID 174 (N): N 118.443 118.443 117.623 0.820 RESID 174 (N): CA 56.013 56.013 55.539 0.474 RESID 174 (N): H 8.573 8.573 8.692 -0.119 RESID 175 (F): CA 60.988 60.988 61.195 -0.207 RESID 175 (F): CB 39.335 39.335 39.099 0.236 RESID 176 (V): N 120.397 120.397 117.870 2.527 RESID 176 (V): HA 3.482 3.482 3.502 -0.020 RESID 176 (V): CA 67.760 67.760 66.052 1.708 RESID 176 (V): CB 32.042 32.042 30.917 1.125 RESID 176 (V): H 8.872 8.872 7.553 1.319 RESID 177 (H): N 116.896 116.896 118.374 -1.478 RESID 177 (H): HA 4.267 4.267 4.243 0.024 RESID 177 (H): CA 59.401 59.401 59.507 -0.106 RESID 177 (H): CB 28.400 28.400 29.770 -1.369 RESID 177 (H): H 8.325 8.325 7.419 0.906 RESID 178 (D): N 118.617 118.617 120.956 -2.339 RESID 178 (D): HA 4.507 4.507 4.374 0.133 RESID 178 (D): CA 57.373 57.373 57.801 -0.428 RESID 178 (D): CB 41.219 41.219 40.782 0.437 RESID 178 (D): H 7.690 7.690 8.287 -0.597 RESID 179 (C): N 119.193 119.193 118.281 0.912 RESID 179 (C): HA 4.714 4.714 4.492 0.222 RESID 179 (C): CA 58.690 58.690 62.367 -3.678 RESID 179 (C): CB 40.804 40.804 25.910 14.894 RESID 179 (C): H 8.014 8.014 7.647 0.367 RESID 180 (V): N 124.999 124.999 121.012 3.987 RESID 180 (V): HA 3.616 3.616 3.453 0.163 RESID 180 (V): CA 66.078 66.078 67.231 -1.153 RESID 180 (V): CB 31.912 31.912 31.490 0.422 RESID 180 (V): H 9.061 9.061 7.622 1.439 RESID 181 (N): N 116.182 116.182 118.900 -2.718 RESID 181 (N): HA 4.280 4.280 4.428 -0.148 RESID 181 (N): CA 56.556 56.556 56.196 0.360 RESID 181 (N): CB 38.908 38.908 38.013 0.895 RESID 181 (N): H 7.596 7.596 8.437 -0.841 RESID 182 (I): N 118.815 118.815 120.107 -1.292 RESID 182 (I): HA 3.714 3.714 3.700 0.014 RESID 182 (I): CA 62.304 62.304 64.186 -1.883 RESID 182 (I): CB 36.703 36.703 36.666 0.037 RESID 182 (I): H 8.678 8.678 8.774 -0.096 RESID 183 (T): N 118.111 118.111 117.420 0.691 RESID 183 (T): HA 4.023 4.023 4.318 -0.295 RESID 183 (T): CA 68.647 68.647 67.519 1.128 RESID 183 (T): CB 68.680 68.680 68.802 -0.122 RESID 183 (T): H 8.106 8.106 8.054 0.052 RESID 184 (I): N 120.492 120.492 121.978 -1.486 RESID 184 (I): HA 3.664 3.664 3.788 -0.124 RESID 184 (I): CA 65.418 65.418 63.897 1.521 RESID 184 (I): CB 36.531 36.531 36.602 -0.071 RESID 184 (I): H 8.430 8.430 8.709 -0.279 RESID 185 (K): N 123.000 123.000 121.271 1.729 RESID 185 (K): CA 60.147 60.147 59.592 0.555 RESID 185 (K): CB 32.429 32.429 32.081 0.348 RESID 185 (K): H 8.008 8.008 8.249 -0.241 RESID 186 (Q): N 116.514 116.514 119.215 -2.701 RESID 186 (Q): HA 3.995 3.995 3.814 0.181 RESID 186 (Q): CA 57.741 57.741 58.819 -1.078 RESID 186 (Q): CB 28.187 28.187 28.265 -0.078 RESID 186 (Q): H 8.353 8.353 8.089 0.264 RESID 187 (H): N 117.714 117.714 116.736 0.978 RESID 187 (H): HA 4.593 4.593 4.445 0.148 RESID 187 (H): CA 58.904 58.904 59.260 -0.356 RESID 187 (H): CB 31.026 31.026 30.484 0.542 RESID 187 (H): H 8.131 8.131 8.030 0.101 RESID 188 (T): N 112.803 112.803 114.738 -1.935 RESID 188 (T): HA 4.179 4.179 3.620 0.559 RESID 188 (T): CA 65.160 65.160 66.023 -0.863 RESID 188 (T): CB 69.167 69.167 68.379 0.788 RESID 188 (T): H 8.208 8.208 7.924 0.284 RESID 189 (V): N 122.231 122.231 122.448 -0.217 RESID 189 (V): HA 3.983 3.983 3.732 0.251 RESID 189 (V): CA 65.189 65.189 67.100 -1.911 RESID 189 (V): CB 31.981 31.981 31.013 0.968 RESID 189 (V): H 7.961 7.961 7.750 0.211 RESID 190 (T): N 115.336 115.336 116.259 -0.923 RESID 190 (T): HA 4.206 4.206 3.968 0.238 RESID 190 (T): CA 64.314 64.314 67.169 -2.856 RESID 190 (T): CB 69.159 69.159 68.339 0.820 RESID 190 (T): H 8.064 8.064 7.832 0.232 RESID 191 (T): N 114.576 114.576 114.866 -0.290 RESID 191 (T): HA 4.170 4.170 4.176 -0.006 RESID 191 (T): CA 64.189 64.189 66.579 -2.390 RESID 191 (T): CB 69.009 69.009 68.100 0.909 RESID 191 (T): H 7.996 7.996 8.120 -0.124 RESID 192 (T): N 116.916 116.916 119.587 -2.671 RESID 192 (T): HA 4.359 4.359 4.415 -0.057 RESID 192 (T): CA 64.201 64.201 66.767 -2.566 RESID 192 (T): CB 69.159 69.159 68.493 0.666 RESID 192 (T): H 8.139 8.139 8.399 -0.260 RESID 193 (T): N 115.788 115.788 118.593 -2.805 RESID 193 (T): HA 4.217 4.217 4.177 0.040 RESID 193 (T): CA 63.839 63.839 65.827 -1.988 RESID 193 (T): CB 69.002 69.002 68.727 0.275 RESID 193 (T): H 7.843 7.843 8.280 -0.437 RESID 194 (K): N 120.872 120.872 120.255 0.617 RESID 194 (K): HA 4.339 4.339 4.391 -0.051 RESID 194 (K): CA 56.454 56.454 54.865 1.589 RESID 194 (K): CB 32.636 32.636 32.614 0.022 RESID 194 (K): H 7.739 7.739 7.637 0.102 RESID 195 (G): N 108.815 108.815 107.192 1.623 RESID 195 (G): CA 45.511 45.511 45.480 0.031 RESID 195 (G): H 8.041 8.041 7.666 0.375 RESID 196 (E): N 120.018 120.018 120.042 -0.024 RESID 196 (E): HA 4.209 4.209 4.543 -0.334 RESID 196 (E): CA 55.742 55.742 55.235 0.507 RESID 196 (E): CB 30.673 30.673 32.419 -1.746 RESID 196 (E): H 7.605 7.605 8.203 -0.598 RESID 197 (N): N 119.624 119.624 119.821 -0.197 RESID 197 (N): HA 4.621 4.621 4.730 -0.109 RESID 197 (N): CA 52.828 52.828 53.128 -0.300 RESID 197 (N): CB 40.491 40.491 39.178 1.313 RESID 197 (N): H 8.389 8.389 8.536 -0.147 RESID 198 (F): N 121.886 121.886 118.663 3.223 RESID 198 (F): HA 5.266 5.266 5.114 0.152 RESID 198 (F): CA 56.827 56.827 55.651 1.175 RESID 198 (F): CB 40.098 40.098 41.083 -0.985 RESID 198 (F): H 8.604 8.604 7.776 0.828 RESID 199 (T): N 116.137 116.137 112.211 3.926 RESID 199 (T): HA 4.604 4.604 4.634 -0.030 RESID 199 (T): CA 60.455 60.455 60.311 0.144 RESID 199 (T): CB 72.222 72.222 71.272 0.950 RESID 199 (T): H 9.532 9.532 9.303 0.229 RESID 200 (E): N 119.964 119.964 120.965 -1.001 RESID 200 (E): HA 4.051 4.051 4.161 -0.110 RESID 200 (E): CA 59.877 59.877 60.317 -0.440 RESID 200 (E): CB 28.787 28.787 29.414 -0.627 RESID 200 (E): H 9.094 9.094 9.152 -0.058 RESID 201 (T): N 116.175 116.175 113.310 2.865 RESID 201 (T): HA 3.777 3.777 4.151 -0.374 RESID 201 (T): CA 66.979 66.979 65.520 1.459 RESID 201 (T): CB 68.609 68.609 68.251 0.357 RESID 201 (T): H 7.908 7.908 8.348 -0.440 RESID 202 (D): N 119.979 119.979 123.939 -3.960 RESID 202 (D): HA 4.606 4.606 4.784 -0.178 RESID 202 (D): CA 58.057 58.057 58.004 0.053 RESID 202 (D): CB 41.747 41.747 40.964 0.783 RESID 202 (D): H 7.440 7.440 8.085 -0.645 RESID 203 (V): N 119.217 119.217 119.634 -0.417 RESID 203 (V): HA 3.235 3.235 3.672 -0.437 RESID 203 (V): CA 67.951 67.951 66.337 1.614 RESID 203 (V): CB 31.269 31.269 31.108 0.161 RESID 203 (V): H 8.181 8.181 7.886 0.295 RESID 204 (K): N 119.368 119.368 119.724 -0.356 RESID 204 (K): HA 4.053 4.053 4.110 -0.057 RESID 204 (K): CA 59.526 59.526 58.665 0.861 RESID 204 (K): CB 32.165 32.165 32.020 0.145 RESID 204 (K): H 7.766 7.766 8.113 -0.347 RESID 205 (M): N 118.449 118.449 119.132 -0.683 RESID 205 (M): HA 4.212 4.212 4.257 -0.045 RESID 205 (M): CA 59.932 59.932 57.557 2.375 RESID 205 (M): CB 33.078 33.078 32.197 0.881 RESID 205 (M): H 8.208 8.208 8.520 -0.312 RESID 206 (M): N 118.457 118.457 117.220 1.237 RESID 206 (M): HA 3.628 3.628 3.908 -0.280 RESID 206 (M): CA 60.147 60.147 59.232 0.915 RESID 206 (M): CB 32.777 32.777 31.532 1.246 RESID 206 (M): H 8.731 8.731 7.812 0.919 RESID 207 (E): N 119.394 119.394 120.923 -1.529 RESID 207 (E): HA 3.672 3.672 3.894 -0.222 RESID 207 (E): CA 60.742 60.742 59.611 1.131 RESID 207 (E): CB 28.448 28.448 29.564 -1.116 RESID 207 (E): H 8.650 8.650 8.410 0.240 RESID 208 (R): N 117.131 117.131 119.078 -1.947 RESID 208 (R): HA 4.163 4.163 4.170 -0.007 RESID 208 (R): CA 58.283 58.283 58.444 -0.161 RESID 208 (R): CB 30.101 30.101 30.027 0.074 RESID 208 (R): H 7.205 7.205 7.881 -0.676 RESID 209 (M): N 120.120 120.120 117.458 2.662 RESID 209 (M): HA 3.852 3.852 4.299 -0.447 RESID 209 (M): CA 59.571 59.571 58.169 1.402 RESID 209 (M): CB 32.042 32.042 32.167 -0.125 RESID 209 (M): H 8.377 8.377 7.749 0.628 RESID 210 (V): N 119.588 119.588 116.251 3.337 RESID 210 (V): HA 3.687 3.687 3.641 0.046 RESID 210 (V): CA 66.016 66.016 66.267 -0.251 RESID 210 (V): CB 31.497 31.497 31.126 0.371 RESID 210 (V): H 9.566 9.566 8.120 1.446 RESID 211 (E): N 121.174 121.174 120.989 0.185 RESID 211 (E): HA 3.566 3.566 3.915 -0.349 RESID 211 (E): CA 61.072 61.072 59.353 1.719 RESID 211 (E): CB 28.921 28.921 29.585 -0.664 RESID 211 (E): H 7.856 7.856 7.658 0.198 RESID 212 (Q): N 114.809 114.809 118.771 -3.962 RESID 212 (Q): HA 3.964 3.964 3.955 0.009 RESID 212 (Q): CA 58.927 58.927 59.187 -0.260 RESID 212 (Q): CB 27.583 27.583 28.915 -1.332 RESID 212 (Q): H 7.004 7.004 8.103 -1.099 RESID 213 (M): N 119.613 119.613 117.207 2.406 RESID 213 (M): HA 4.146 4.146 4.181 -0.035 RESID 213 (M): CA 59.842 59.842 58.962 0.880 RESID 213 (M): CB 31.911 31.911 32.237 -0.326 RESID 213 (M): H 8.015 8.015 8.270 -0.255 RESID 214 (C): N 119.258 119.258 119.254 0.004 RESID 214 (C): HA 4.259 4.259 4.161 0.098 RESID 214 (C): CA 60.011 60.011 63.188 -3.177 RESID 214 (C): CB 42.063 42.063 26.113 15.950 RESID 214 (C): H 9.279 9.279 7.594 1.685 RESID 215 (I): N 123.891 123.891 120.397 3.494 RESID 215 (I): HA 3.546 3.546 3.609 -0.063 RESID 215 (I): CA 66.428 66.428 65.704 0.725 RESID 215 (I): CB 37.814 37.814 37.856 -0.042 RESID 215 (I): H 8.195 8.195 8.280 -0.085 RESID 216 (T): N 118.815 118.815 116.083 2.732 RESID 216 (T): HA 3.918 3.918 4.273 -0.355 RESID 216 (T): CA 67.400 67.400 66.520 0.880 RESID 216 (T): CB 69.608 69.608 68.382 1.226 RESID 216 (T): H 8.091 8.091 8.510 -0.419 RESID 217 (Q): N 122.330 122.330 122.199 0.131 RESID 217 (Q): HA 3.625 3.625 3.907 -0.282 RESID 217 (Q): CA 58.622 58.622 59.811 -1.189 RESID 217 (Q): CB 28.134 28.134 28.564 -0.430 RESID 217 (Q): H 8.742 8.742 8.029 0.713 RESID 218 (Y): N 121.548 121.548 120.642 0.906 RESID 218 (Y): HA 4.532 4.532 4.368 0.164 RESID 218 (Y): CA 61.976 61.976 61.193 0.783 RESID 218 (Y): CB 37.912 37.912 38.270 -0.358 RESID 218 (Y): H 8.565 8.565 7.729 0.836 RESID 219 (E): N 120.789 120.789 119.089 1.700 RESID 219 (E): HA 3.746 3.746 3.869 -0.123 RESID 219 (E): CA 59.356 59.356 59.976 -0.620 RESID 219 (E): CB 28.324 28.324 29.258 -0.934 RESID 219 (E): H 8.273 8.273 8.003 0.270 RESID 220 (R): N 119.196 119.196 119.151 0.045 RESID 220 (R): HA 3.960 3.960 3.967 -0.007 RESID 220 (R): CA 59.266 59.266 59.394 -0.128 RESID 220 (R): CB 30.337 30.337 30.197 0.140 RESID 220 (R): H 7.953 7.953 8.397 -0.444 RESID 221 (E): N 118.869 118.869 119.909 -1.040 RESID 221 (E): HA 4.008 4.008 3.603 0.405 RESID 221 (E): CA 57.967 57.967 58.990 -1.023 RESID 221 (E): CB 29.708 29.708 28.993 0.715 RESID 221 (E): H 8.319 8.319 8.473 -0.154 RESID 222 (S): N 115.760 115.760 115.352 0.408 RESID 222 (S): HA 3.902 3.902 4.003 -0.101 RESID 222 (S): CA 61.231 61.231 62.158 -0.927 RESID 222 (S): CB 62.761 62.761 62.776 -0.015 RESID 222 (S): H 8.364 8.364 8.066 0.298 RESID 223 (Q): N 120.369 120.369 119.873 0.496 RESID 223 (Q): HA 4.099 4.099 4.128 -0.029 RESID 223 (Q): CA 58.114 58.114 58.134 -0.020 RESID 223 (Q): CB 28.370 28.370 28.510 -0.140 RESID 223 (Q): H 7.604 7.604 7.691 -0.087 RESID 224 (A): N 120.824 120.824 122.126 -1.302 RESID 224 (A): HA 4.152 4.152 4.019 0.133 RESID 224 (A): CA 54.154 54.154 54.305 -0.151 RESID 224 (A): CB 18.645 18.645 18.108 0.537 RESID 224 (A): H 7.505 7.505 7.728 -0.223 RESID 225 (Y): N 119.164 119.164 116.669 2.495 RESID 225 (Y): HA 4.172 4.172 3.988 0.184 RESID 225 (Y): CA 60.252 60.252 59.921 0.331 RESID 225 (Y): CB 38.994 38.994 38.259 0.735 RESID 225 (Y): H 7.990 7.990 7.336 0.654 RESID 226 (Y): N 118.218 118.218 117.931 0.287 RESID 226 (Y): HA 4.355 4.355 4.765 -0.410 RESID 226 (Y): CA 59.120 59.120 56.679 2.441 RESID 226 (Y): CB 38.207 38.207 37.226 0.981 RESID 226 (Y): H 7.897 7.897 7.549 0.348 RESID 227 (Q): N 119.608 119.608 122.334 -2.726 RESID 227 (Q): HA 4.213 4.213 4.439 -0.226 RESID 227 (Q): CA 56.350 56.350 56.136 0.214 RESID 227 (Q): CB 28.912 28.912 29.355 -0.443 RESID 227 (Q): H 7.847 7.847 8.450 -0.603 RESID 228 (R): N 120.799 120.799 124.922 -4.123 RESID 228 (R): HA 4.244 4.244 4.492 -0.248 RESID 228 (R): CA 56.793 56.793 55.264 1.529 RESID 228 (R): CB 30.731 30.731 30.612 0.119 RESID 228 (R): H 7.947 7.947 8.700 -0.753 RESID 229 (G): N 109.550 109.550 108.234 1.316 RESID 229 (G): CA 45.296 45.296 46.866 -1.570 RESID 229 (G): H 8.244 8.244 8.571 -0.327 RESID 230 (S): N 115.760 115.760 114.092 1.668 RESID 230 (S): HA 4.471 4.471 4.211 0.260 RESID 230 (S): CA 58.249 58.249 60.351 -2.102 RESID 230 (S): CB 64.256 64.256 62.690 1.566 RESID 230 (S): H 8.117 8.117 8.524 -0.407 N HA C CA CB H RESID 122 (V): 0.226 -0.348 ----- -0.006 -1.301 -0.058 RESID 123 (G): -1.982 ----- ----- 0.248 ----- -0.007 RESID 124 (G): -0.128 ----- ----- 0.105 ----- 0.248 RESID 125 (L): 0.354 -0.481 ----- -0.892 -2.447 0.277 RESID 126 (G): -0.191 ----- ----- 0.860 ----- 0.346 RESID 127 (G): 0.340 ----- ----- 0.478 ----- 0.090 RESID 128 (Y): -0.504 -0.456 ----- 2.061 -0.208 0.280 RESID 129 (M): -1.270 -0.298 ----- -0.379 -2.048 -0.128 RESID 130 (L): -4.909 -0.422 ----- -1.443 0.338 -0.492 RESID 131 (G): -0.272 ----- ----- 0.401 ----- 0.358 RESID 132 (S): -2.113 -0.258 ----- 0.771 -0.070 -0.191 RESID 133 (A): 1.882 -0.388 ----- 2.389 -2.790 0.502 RESID 134 (M): 2.131 -0.062 ----- -0.036 2.066 0.511 RESID 135 (S): -4.468 0.015 ----- -1.347 0.006 -0.165 RESID 136 (R): 7.264 ----- ----- 1.304 ----- 0.633 RESID 137 (P): ----- -0.122 ----- -0.758 0.100 ----- RESID 138 (I): -2.504 -0.498 ----- 2.014 -4.334 0.474 RESID 139 (I): 0.630 -0.307 ----- -1.291 -0.433 -2.374 RESID 140 (H): -4.134 0.141 ----- -1.847 -2.426 -0.277 RESID 141 (F): -1.032 -0.226 ----- -0.029 1.737 1.627 RESID 142 (G): 6.805 ----- ----- 0.242 ----- 0.103 RESID 143 (S): -4.103 0.013 ----- -1.184 -0.177 -1.357 RESID 144 (D): 1.065 0.054 ----- 0.790 -0.456 0.055 RESID 145 (Y): -1.318 0.087 ----- -0.373 -0.473 0.321 RESID 146 (E): 1.783 -0.288 ----- -0.164 1.121 -0.785 RESID 147 (D): -1.224 -0.129 ----- 1.402 -0.971 0.817 RESID 148 (R): 1.017 -0.055 ----- 0.343 -0.415 -0.245 RESID 149 (Y): 0.873 -0.203 ----- 0.349 -0.169 0.058 RESID 150 (Y): 1.961 -0.269 ----- 1.798 -0.319 0.897 RESID 151 (R): -0.023 0.254 ----- 0.560 -0.187 0.409 RESID 152 (E): 0.011 0.020 ----- -0.415 0.450 0.251 RESID 153 (N): -0.970 -0.301 ----- 1.104 2.052 0.398 RESID 154 (M): 0.522 -0.638 ----- 0.365 -1.002 0.669 RESID 155 (H): 1.438 -0.464 ----- 1.593 -2.432 0.069 RESID 156 (R): 0.123 -0.214 ----- -0.065 -0.032 -0.163 RESID 157 (Y): 1.918 0.319 ----- -2.393 -2.107 0.645 RESID 158 (P): ----- -0.162 ----- 0.795 -0.241 ----- RESID 159 (N): -2.196 -0.041 ----- -1.485 -1.730 -0.500 RESID 160 (Q): -2.497 -0.401 ----- 0.214 1.486 -0.320 RESID 161 (V): -0.909 0.733 ----- -0.089 -0.235 0.601 RESID 162 (Y): 3.657 -0.038 ----- 1.112 1.460 -0.091 RESID 163 (Y): -5.473 ----- ----- 0.656 -0.735 -0.696 RESID 164 (R): 1.571 -0.362 ----- 0.304 -2.477 -0.599 RESID 165 (P): ----- -0.338 ----- -0.151 0.841 ----- RESID 166 (M): -3.377 ----- ----- ----- ----- 0.220 RESID 170 (S): ----- 0.323 ----- -0.020 0.766 ----- RESID 171 (N): ----- 0.019 ----- -0.348 1.209 ----- RESID 172 (Q): -2.613 ----- ----- 3.710 -2.143 0.039 RESID 173 (N): -6.926 -0.150 ----- 0.238 -0.570 -0.612 RESID 174 (N): 0.820 ----- ----- 0.474 ----- -0.119 RESID 175 (F): ----- ----- ----- -0.207 0.236 ----- RESID 176 (V): 2.527 -0.020 ----- 1.708 1.125 1.319 RESID 177 (H): -1.478 0.024 ----- -0.106 -1.369 0.906 RESID 178 (D): -2.339 0.133 ----- -0.428 0.437 -0.597 RESID 179 (C): 0.912 0.222 ----- -3.678 14.894 0.367 RESID 180 (V): 3.987 0.163 ----- -1.153 0.422 1.439 RESID 181 (N): -2.718 -0.148 ----- 0.360 0.895 -0.841 RESID 182 (I): -1.292 0.014 ----- -1.883 0.037 -0.096 RESID 183 (T): 0.691 -0.295 ----- 1.128 -0.122 0.052 RESID 184 (I): -1.486 -0.124 ----- 1.521 -0.071 -0.279 RESID 185 (K): 1.729 ----- ----- 0.555 0.348 -0.241 RESID 186 (Q): -2.701 0.181 ----- -1.078 -0.078 0.264 RESID 187 (H): 0.978 0.148 ----- -0.356 0.542 0.101 RESID 188 (T): -1.935 0.559 ----- -0.863 0.788 0.284 RESID 189 (V): -0.217 0.251 ----- -1.911 0.968 0.211 RESID 190 (T): -0.923 0.238 ----- -2.856 0.820 0.232 RESID 191 (T): -0.290 -0.006 ----- -2.390 0.909 -0.124 RESID 192 (T): -2.671 -0.057 ----- -2.566 0.666 -0.260 RESID 193 (T): -2.805 0.040 ----- -1.988 0.275 -0.437 RESID 194 (K): 0.617 -0.051 ----- 1.589 0.022 0.102 RESID 195 (G): 1.623 ----- ----- 0.031 ----- 0.375 RESID 196 (E): -0.024 -0.334 ----- 0.507 -1.746 -0.598 RESID 197 (N): -0.197 -0.109 ----- -0.300 1.313 -0.147 RESID 198 (F): 3.223 0.152 ----- 1.175 -0.985 0.828 RESID 199 (T): 3.926 -0.030 ----- 0.144 0.950 0.229 RESID 200 (E): -1.001 -0.110 ----- -0.440 -0.627 -0.058 RESID 201 (T): 2.865 -0.374 ----- 1.459 0.357 -0.440 RESID 202 (D): -3.960 -0.178 ----- 0.053 0.783 -0.645 RESID 203 (V): -0.417 -0.437 ----- 1.614 0.161 0.295 RESID 204 (K): -0.356 -0.057 ----- 0.861 0.145 -0.347 RESID 205 (M): -0.683 -0.045 ----- 2.375 0.881 -0.312 RESID 206 (M): 1.237 -0.280 ----- 0.915 1.246 0.919 RESID 207 (E): -1.529 -0.222 ----- 1.131 -1.116 0.240 RESID 208 (R): -1.947 -0.007 ----- -0.161 0.074 -0.676 RESID 209 (M): 2.662 -0.447 ----- 1.402 -0.125 0.628 RESID 210 (V): 3.337 0.046 ----- -0.251 0.371 1.446 RESID 211 (E): 0.185 -0.349 ----- 1.719 -0.664 0.198 RESID 212 (Q): -3.962 0.009 ----- -0.260 -1.332 -1.099 RESID 213 (M): 2.406 -0.035 ----- 0.880 -0.326 -0.255 RESID 214 (C): 0.004 0.098 ----- -3.177 15.950 1.685 RESID 215 (I): 3.494 -0.063 ----- 0.725 -0.042 -0.085 RESID 216 (T): 2.732 -0.355 ----- 0.880 1.226 -0.419 RESID 217 (Q): 0.131 -0.282 ----- -1.189 -0.430 0.713 RESID 218 (Y): 0.906 0.164 ----- 0.783 -0.358 0.836 RESID 219 (E): 1.700 -0.123 ----- -0.620 -0.934 0.270 RESID 220 (R): 0.045 -0.007 ----- -0.128 0.140 -0.444 RESID 221 (E): -1.040 0.405 ----- -1.023 0.715 -0.154 RESID 222 (S): 0.408 -0.101 ----- -0.927 -0.015 0.298 RESID 223 (Q): 0.496 -0.029 ----- -0.020 -0.140 -0.087 RESID 224 (A): -1.302 0.133 ----- -0.151 0.537 -0.223 RESID 225 (Y): 2.495 0.184 ----- 0.331 0.735 0.654 RESID 226 (Y): 0.287 -0.410 ----- 2.441 0.981 0.348 RESID 227 (Q): -2.726 -0.226 ----- 0.214 -0.443 -0.603 RESID 228 (R): -4.123 -0.248 ----- 1.529 0.119 -0.753 RESID 229 (G): 1.316 ----- ----- -1.570 ----- -0.327 RESID 230 (S): 1.668 0.260 ----- -2.102 1.566 -0.407 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 101 Average Difference: 0.183 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 108 Average Difference: 0.082 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 106 Average Difference: -0.059 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 2.498 ppm Count: 96 Average Difference: -0.229 +/- 2.501 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 101 Average Difference: -0.058 +/- 0.614 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 125.047 -5.423 RESID 121 (V): HA 4.111 4.111 4.166 -0.055 RESID 121 (V): CA 62.163 62.163 62.462 -0.299 RESID 121 (V): CB 32.473 32.473 30.742 1.731 RESID 121 (V): H 8.091 8.091 8.465 -0.374 RESID 122 (V): N 124.582 124.582 125.378 -0.796 RESID 122 (V): HA 4.070 4.070 3.841 0.229 RESID 122 (V): CA 62.427 62.427 63.239 -0.812 RESID 122 (V): CB 32.655 32.655 31.640 1.015 RESID 122 (V): H 8.224 8.224 8.254 -0.030 RESID 123 (G): N 113.420 113.420 114.036 -0.616 RESID 123 (G): CA 45.376 45.376 45.351 0.025 RESID 123 (G): H 8.528 8.528 8.523 0.005 RESID 124 (G): N 108.438 108.438 110.754 -2.316 RESID 124 (G): CA 45.342 45.342 45.109 0.233 RESID 124 (G): H 8.228 8.228 8.094 0.134 RESID 125 (L): N 121.917 121.917 122.703 -0.786 RESID 125 (L): HA 4.344 4.344 4.561 -0.217 RESID 125 (L): CA 54.900 54.900 54.334 0.566 RESID 125 (L): CB 42.609 42.609 41.742 0.867 RESID 125 (L): H 8.171 8.171 7.971 0.200 RESID 126 (G): N 109.965 109.965 107.928 2.037 RESID 126 (G): CA 46.197 46.197 45.491 0.706 RESID 126 (G): H 8.468 8.468 8.518 -0.050 RESID 127 (G): N 108.830 108.830 110.826 -1.996 RESID 127 (G): CA 45.163 45.163 44.760 0.403 RESID 127 (G): H 8.282 8.282 8.612 -0.330 RESID 128 (Y): N 117.667 117.667 119.506 -1.839 RESID 128 (Y): HA 4.468 4.468 4.579 -0.111 RESID 128 (Y): CA 58.046 58.046 56.582 1.464 RESID 128 (Y): CB 40.257 40.257 42.121 -1.864 RESID 128 (Y): H 7.700 7.700 7.529 0.171 RESID 129 (M): N 120.799 120.799 120.938 -0.139 RESID 129 (M): HA 4.501 4.501 4.749 -0.248 RESID 129 (M): CA 53.699 53.699 53.762 -0.063 RESID 129 (M): CB 34.459 34.459 35.184 -0.724 RESID 129 (M): H 8.984 8.984 8.989 -0.005 RESID 130 (L): N 121.559 121.559 128.529 -6.970 RESID 130 (L): HA 4.460 4.460 5.058 -0.598 RESID 130 (L): CA 53.104 53.104 54.009 -0.905 RESID 130 (L): CB 43.706 43.706 42.823 0.883 RESID 130 (L): H 8.037 8.037 8.668 -0.631 RESID 131 (G): N 114.981 114.981 111.758 3.223 RESID 131 (G): CA 44.810 44.810 45.935 -1.125 RESID 131 (G): H 9.293 9.293 8.624 0.669 RESID 132 (S): N 113.682 113.682 116.811 -3.129 RESID 132 (S): HA 4.391 4.391 3.876 0.515 RESID 132 (S): CA 58.520 58.520 60.492 -1.972 RESID 132 (S): CB 64.166 64.166 62.738 1.428 RESID 132 (S): H 8.348 8.348 8.724 -0.376 RESID 133 (A): N 125.770 125.770 121.813 3.957 RESID 133 (A): HA 4.384 4.384 4.141 0.243 RESID 133 (A): CA 52.931 52.931 52.822 0.109 RESID 133 (A): CB 18.465 18.465 18.917 -0.452 RESID 133 (A): H 8.755 8.755 7.868 0.887 RESID 134 (M): N 120.750 120.750 116.787 3.963 RESID 134 (M): HA 4.734 4.734 4.795 -0.061 RESID 134 (M): CA 53.845 53.845 53.950 -0.105 RESID 134 (M): CB 37.222 37.222 36.147 1.075 RESID 134 (M): H 8.676 8.676 8.450 0.226 RESID 135 (S): N 116.137 116.137 117.615 -1.478 RESID 135 (S): HA 4.309 4.309 4.382 -0.073 RESID 135 (S): CA 59.074 59.074 60.739 -1.665 RESID 135 (S): CB 63.575 63.575 63.429 0.146 RESID 135 (S): H 8.416 8.416 8.348 0.068 RESID 136 (R): N 126.711 126.711 118.188 8.523 RESID 136 (R): CA 54.895 54.895 53.824 1.071 RESID 136 (R): H 8.580 8.580 7.732 0.848 RESID 137 (P): HA 4.413 4.413 4.582 -0.169 RESID 137 (P): CA 62.145 62.145 62.797 -0.652 RESID 137 (P): CB 32.271 32.271 32.313 -0.042 RESID 138 (I): N 122.330 122.330 124.510 -2.180 RESID 138 (I): HA 4.139 4.139 4.665 -0.526 RESID 138 (I): CA 60.892 60.892 58.950 1.942 RESID 138 (I): CB 36.300 36.300 41.444 -5.144 RESID 138 (I): H 8.670 8.670 8.289 0.381 RESID 139 (I): N 126.938 126.938 124.668 2.270 RESID 139 (I): HA 3.890 3.890 4.161 -0.271 RESID 139 (I): CA 58.520 58.520 59.511 -0.991 RESID 139 (I): CB 38.829 38.829 39.712 -0.883 RESID 139 (I): H 6.219 6.219 8.277 -2.058 RESID 140 (H): N 121.930 121.930 126.512 -4.582 RESID 140 (H): HA 4.935 4.935 4.781 0.154 RESID 140 (H): CA 54.082 54.082 55.877 -1.795 RESID 140 (H): CB 29.585 29.585 31.878 -2.293 RESID 140 (H): H 8.180 8.180 8.366 -0.186 RESID 141 (F): N 124.229 124.229 123.956 0.273 RESID 141 (F): HA 4.302 4.302 4.272 0.030 RESID 141 (F): CA 59.367 59.367 59.408 -0.041 RESID 141 (F): CB 41.594 41.594 39.825 1.769 RESID 141 (F): H 10.365 10.365 8.407 1.958 RESID 142 (G): N 108.824 108.824 102.055 6.769 RESID 142 (G): CA 45.714 45.714 45.248 0.466 RESID 142 (G): H 8.965 8.965 8.181 0.784 RESID 143 (S): N 111.850 111.850 116.431 -4.581 RESID 143 (S): HA 4.770 4.770 4.915 -0.145 RESID 143 (S): CA 56.657 56.657 56.550 0.107 RESID 143 (S): CB 66.165 66.165 65.564 0.601 RESID 143 (S): H 7.257 7.257 8.589 -1.332 RESID 144 (D): N 124.733 124.733 123.127 1.606 RESID 144 (D): HA 4.470 4.470 4.699 -0.229 RESID 144 (D): CA 57.549 57.549 57.572 -0.023 RESID 144 (D): CB 40.505 40.505 41.115 -0.610 RESID 144 (D): H 9.003 9.003 8.962 0.041 RESID 145 (Y): N 118.819 118.819 121.083 -2.264 RESID 145 (Y): HA 4.168 4.168 4.128 0.040 RESID 145 (Y): CA 61.468 61.468 62.065 -0.597 RESID 145 (Y): CB 37.912 37.912 38.302 -0.390 RESID 145 (Y): H 8.534 8.534 8.251 0.283 RESID 146 (E): N 119.247 119.247 117.276 1.971 RESID 146 (E): HA 3.565 3.565 3.937 -0.372 RESID 146 (E): CA 59.808 59.808 59.744 0.064 RESID 146 (E): CB 30.059 30.059 29.010 1.049 RESID 146 (E): H 7.675 7.675 8.628 -0.953 RESID 147 (D): N 119.643 119.643 121.098 -1.455 RESID 147 (D): HA 4.646 4.646 4.757 -0.111 RESID 147 (D): CA 58.503 58.503 57.104 1.399 RESID 147 (D): CB 40.171 40.171 41.353 -1.182 RESID 147 (D): H 8.200 8.200 7.688 0.512 RESID 148 (R): N 120.244 120.244 119.932 0.312 RESID 148 (R): HA 4.000 4.000 4.197 -0.197 RESID 148 (R): CA 59.636 59.636 58.319 1.317 RESID 148 (R): CB 30.059 30.059 29.955 0.104 RESID 148 (R): H 8.178 8.178 8.365 -0.187 RESID 149 (Y): N 121.408 121.408 120.960 0.448 RESID 149 (Y): HA 3.803 3.803 4.077 -0.274 RESID 149 (Y): CA 62.247 62.247 61.721 0.526 RESID 149 (Y): CB 38.118 38.118 38.378 -0.260 RESID 149 (Y): H 8.283 8.283 8.338 -0.055 RESID 150 (Y): N 120.797 120.797 119.265 1.532 RESID 150 (Y): HA 4.068 4.068 4.270 -0.202 RESID 150 (Y): CA 63.117 63.117 61.719 1.398 RESID 150 (Y): CB 38.257 38.257 38.580 -0.323 RESID 150 (Y): H 8.948 8.948 8.291 0.657 RESID 151 (R): N 118.057 118.057 116.858 1.199 RESID 151 (R): HA 3.909 3.909 3.724 0.185 RESID 151 (R): CA 60.050 60.050 58.632 1.418 RESID 151 (R): CB 29.901 29.901 30.162 -0.261 RESID 151 (R): H 7.976 7.976 7.604 0.372 RESID 152 (E): N 116.916 116.916 117.630 -0.714 RESID 152 (E): HA 4.049 4.049 4.011 0.038 RESID 152 (E): CA 58.125 58.125 58.758 -0.633 RESID 152 (E): CB 29.743 29.743 29.742 0.001 RESID 152 (E): H 8.162 8.162 7.623 0.539 RESID 153 (N): N 114.867 114.867 116.558 -1.691 RESID 153 (N): HA 4.231 4.231 4.372 -0.141 RESID 153 (N): CA 54.800 54.800 54.319 0.481 RESID 153 (N): CB 41.041 41.041 38.650 2.391 RESID 153 (N): H 7.602 7.602 7.175 0.427 RESID 154 (M): N 119.633 119.633 117.055 2.578 RESID 154 (M): HA 3.339 3.339 3.660 -0.321 RESID 154 (M): CA 59.333 59.333 58.327 1.006 RESID 154 (M): CB 30.533 30.533 31.245 -0.712 RESID 154 (M): H 8.105 8.105 7.976 0.129 RESID 155 (H): N 115.385 115.385 116.062 -0.677 RESID 155 (H): HA 4.088 4.088 4.251 -0.163 RESID 155 (H): CA 57.809 57.809 58.382 -0.573 RESID 155 (H): CB 27.373 27.373 29.659 -2.286 RESID 155 (H): H 8.026 8.026 7.205 0.821 RESID 156 (R): N 118.115 118.115 116.321 1.794 RESID 156 (R): HA 4.094 4.094 4.382 -0.288 RESID 156 (R): CA 56.183 56.183 56.103 0.080 RESID 156 (R): CB 30.770 30.770 31.294 -0.524 RESID 156 (R): H 7.540 7.540 7.698 -0.158 RESID 157 (Y): N 121.930 121.930 120.544 1.386 RESID 157 (Y): HA 4.922 4.922 4.591 0.331 RESID 157 (Y): CA 52.388 52.388 54.587 -2.199 RESID 157 (Y): CB 35.150 35.150 37.175 -2.025 RESID 157 (Y): H 7.513 7.513 7.187 0.326 RESID 158 (P): HA 4.315 4.315 4.503 -0.188 RESID 158 (P): CA 63.737 63.737 62.499 1.238 RESID 158 (P): CB 32.388 32.388 32.929 -0.541 RESID 159 (N): N 114.595 114.595 114.052 0.543 RESID 159 (N): HA 4.655 4.655 4.760 -0.105 RESID 159 (N): CA 51.711 51.711 54.274 -2.563 RESID 159 (N): CB 38.355 38.355 40.270 -1.915 RESID 159 (N): H 8.330 8.330 8.578 -0.248 RESID 160 (Q): N 113.853 113.853 117.640 -3.787 RESID 160 (Q): HA 4.479 4.479 4.498 -0.019 RESID 160 (Q): CA 54.184 54.184 54.197 -0.014 RESID 160 (Q): CB 34.167 34.167 31.914 2.253 RESID 160 (Q): H 7.193 7.193 7.578 -0.385 RESID 161 (V): N 113.073 113.073 113.388 -0.315 RESID 161 (V): HA 4.872 4.872 4.558 0.314 RESID 161 (V): CA 58.974 58.974 59.417 -0.443 RESID 161 (V): CB 33.405 33.405 35.116 -1.711 RESID 161 (V): H 8.483 8.483 8.250 0.233 RESID 162 (Y): N 121.506 121.506 118.577 2.929 RESID 162 (Y): HA 5.497 5.497 5.413 0.084 RESID 162 (Y): CA 57.041 57.041 56.494 0.547 RESID 162 (Y): CB 42.147 42.147 39.144 3.003 RESID 162 (Y): H 8.442 8.442 7.985 0.457 RESID 163 (Y): N 111.147 111.147 116.976 -5.829 RESID 163 (Y): CA 56.213 56.213 55.635 0.578 RESID 163 (Y): CB 40.270 40.270 41.357 -1.087 RESID 163 (Y): H 8.533 8.533 9.098 -0.565 RESID 164 (R): N 121.055 121.055 120.939 0.116 RESID 164 (R): HA 4.592 4.592 4.832 -0.240 RESID 164 (R): CA 53.140 53.140 53.206 -0.066 RESID 164 (R): CB 29.971 29.971 31.027 -1.056 RESID 164 (R): H 7.999 7.999 8.710 -0.711 RESID 165 (P): HA 4.490 4.490 4.673 -0.183 RESID 165 (P): CA 63.264 63.264 63.706 -0.442 RESID 165 (P): CB 32.587 32.587 31.185 1.402 RESID 166 (M): N 120.703 120.703 122.018 -1.315 RESID 166 (M): H 8.846 8.846 7.825 1.021 RESID 170 (S): HA 4.557 4.557 4.303 0.254 RESID 170 (S): CA 59.140 59.140 59.680 -0.540 RESID 170 (S): CB 64.140 64.140 63.599 0.541 RESID 171 (N): HA 4.751 4.751 4.859 -0.108 RESID 171 (N): CA 52.388 52.388 52.825 -0.437 RESID 171 (N): CB 39.935 39.935 39.727 0.208 RESID 172 (Q): N 120.384 120.384 123.077 -2.693 RESID 172 (Q): CA 59.367 59.367 55.585 3.782 RESID 172 (Q): CB 29.065 29.065 30.781 -1.716 RESID 172 (Q): H 8.644 8.644 8.404 0.240 RESID 173 (N): N 116.790 116.790 126.720 -9.930 RESID 173 (N): HA 4.222 4.222 4.346 -0.124 RESID 173 (N): CA 56.650 56.650 56.930 -0.280 RESID 173 (N): CB 37.912 37.912 38.386 -0.474 RESID 173 (N): H 8.343 8.343 8.987 -0.644 RESID 174 (N): N 118.443 118.443 118.734 -0.291 RESID 174 (N): CA 56.013 56.013 56.401 -0.388 RESID 174 (N): H 8.573 8.573 8.450 0.123 RESID 175 (F): CA 60.988 60.988 61.324 -0.336 RESID 175 (F): CB 39.335 39.335 39.215 0.120 RESID 176 (V): N 120.397 120.397 119.579 0.818 RESID 176 (V): HA 3.482 3.482 3.495 -0.013 RESID 176 (V): CA 67.760 67.760 66.776 0.984 RESID 176 (V): CB 32.042 32.042 31.613 0.429 RESID 176 (V): H 8.872 8.872 7.799 1.073 RESID 177 (H): N 116.896 116.896 118.388 -1.492 RESID 177 (H): HA 4.267 4.267 4.252 0.015 RESID 177 (H): CA 59.401 59.401 59.422 -0.021 RESID 177 (H): CB 28.400 28.400 29.859 -1.459 RESID 177 (H): H 8.325 8.325 7.786 0.539 RESID 178 (D): N 118.617 118.617 120.713 -2.096 RESID 178 (D): HA 4.507 4.507 4.340 0.167 RESID 178 (D): CA 57.373 57.373 57.956 -0.583 RESID 178 (D): CB 41.219 41.219 40.813 0.406 RESID 178 (D): H 7.690 7.690 8.386 -0.696 RESID 179 (C): N 119.193 119.193 117.778 1.415 RESID 179 (C): HA 4.714 4.714 4.528 0.186 RESID 179 (C): CA 58.690 58.690 62.312 -3.622 RESID 179 (C): CB 40.804 40.804 25.844 14.960 RESID 179 (C): H 8.014 8.014 7.612 0.402 RESID 180 (V): N 124.999 124.999 120.605 4.394 RESID 180 (V): HA 3.616 3.616 3.568 0.048 RESID 180 (V): CA 66.078 66.078 66.319 -0.241 RESID 180 (V): CB 31.912 31.912 30.738 1.174 RESID 180 (V): H 9.061 9.061 7.368 1.693 RESID 181 (N): N 116.182 116.182 118.812 -2.630 RESID 181 (N): HA 4.280 4.280 4.296 -0.016 RESID 181 (N): CA 56.556 56.556 56.222 0.334 RESID 181 (N): CB 38.908 38.908 38.343 0.566 RESID 181 (N): H 7.596 7.596 8.251 -0.655 RESID 182 (I): N 118.815 118.815 119.137 -0.322 RESID 182 (I): HA 3.714 3.714 3.784 -0.070 RESID 182 (I): CA 62.304 62.304 63.926 -1.623 RESID 182 (I): CB 36.703 36.703 36.548 0.155 RESID 182 (I): H 8.678 8.678 8.391 0.287 RESID 183 (T): N 118.111 118.111 117.082 1.029 RESID 183 (T): HA 4.023 4.023 4.050 -0.027 RESID 183 (T): CA 68.647 68.647 67.217 1.430 RESID 183 (T): CB 68.680 68.680 68.652 0.028 RESID 183 (T): H 8.106 8.106 7.850 0.256 RESID 184 (I): N 120.492 120.492 121.237 -0.745 RESID 184 (I): HA 3.664 3.664 3.761 -0.097 RESID 184 (I): CA 65.418 65.418 63.721 1.697 RESID 184 (I): CB 36.531 36.531 36.757 -0.226 RESID 184 (I): H 8.430 8.430 8.666 -0.236 RESID 185 (K): N 123.000 123.000 120.640 2.360 RESID 185 (K): CA 60.147 60.147 59.662 0.485 RESID 185 (K): CB 32.429 32.429 32.357 0.072 RESID 185 (K): H 8.008 8.008 7.662 0.346 RESID 186 (Q): N 116.514 116.514 118.655 -2.141 RESID 186 (Q): HA 3.995 3.995 3.983 0.012 RESID 186 (Q): CA 57.741 57.741 58.318 -0.577 RESID 186 (Q): CB 28.187 28.187 28.193 -0.006 RESID 186 (Q): H 8.353 8.353 8.052 0.301 RESID 187 (H): N 117.714 117.714 119.231 -1.517 RESID 187 (H): HA 4.593 4.593 4.228 0.365 RESID 187 (H): CA 58.904 58.904 59.642 -0.738 RESID 187 (H): CB 31.026 31.026 30.307 0.719 RESID 187 (H): H 8.131 8.131 8.424 -0.293 RESID 188 (T): N 112.803 112.803 113.522 -0.719 RESID 188 (T): HA 4.179 4.179 3.487 0.692 RESID 188 (T): CA 65.160 65.160 65.869 -0.709 RESID 188 (T): CB 69.167 69.167 68.283 0.884 RESID 188 (T): H 8.208 8.208 7.671 0.537 RESID 189 (V): N 122.231 122.231 122.364 -0.133 RESID 189 (V): HA 3.983 3.983 3.644 0.339 RESID 189 (V): CA 65.189 65.189 66.199 -1.010 RESID 189 (V): CB 31.981 31.981 31.299 0.682 RESID 189 (V): H 7.961 7.961 7.358 0.603 RESID 190 (T): N 115.336 115.336 116.356 -1.020 RESID 190 (T): HA 4.206 4.206 3.975 0.231 RESID 190 (T): CA 64.314 64.314 66.677 -2.363 RESID 190 (T): CB 69.159 69.159 68.799 0.360 RESID 190 (T): H 8.064 8.064 8.207 -0.143 RESID 191 (T): N 114.576 114.576 115.029 -0.453 RESID 191 (T): HA 4.170 4.170 4.055 0.115 RESID 191 (T): CA 64.189 64.189 65.645 -1.456 RESID 191 (T): CB 69.009 69.009 68.080 0.929 RESID 191 (T): H 7.996 7.996 7.618 0.378 RESID 192 (T): N 116.916 116.916 119.499 -2.583 RESID 192 (T): HA 4.359 4.359 4.253 0.106 RESID 192 (T): CA 64.201 64.201 66.788 -2.587 RESID 192 (T): CB 69.159 69.159 68.337 0.822 RESID 192 (T): H 8.139 8.139 7.938 0.201 RESID 193 (T): N 115.788 115.788 117.698 -1.910 RESID 193 (T): HA 4.217 4.217 4.093 0.124 RESID 193 (T): CA 63.839 63.839 65.299 -1.460 RESID 193 (T): CB 69.002 69.002 68.860 0.142 RESID 193 (T): H 7.843 7.843 7.770 0.073 RESID 194 (K): N 120.872 120.872 118.357 2.515 RESID 194 (K): HA 4.339 4.339 4.520 -0.181 RESID 194 (K): CA 56.454 56.454 54.646 1.808 RESID 194 (K): CB 32.636 32.636 32.575 0.061 RESID 194 (K): H 7.739 7.739 7.390 0.349 RESID 195 (G): N 108.815 108.815 108.853 -0.038 RESID 195 (G): CA 45.511 45.511 45.865 -0.354 RESID 195 (G): H 8.041 8.041 7.614 0.427 RESID 196 (E): N 120.018 120.018 120.023 -0.005 RESID 196 (E): HA 4.209 4.209 4.338 -0.129 RESID 196 (E): CA 55.742 55.742 56.322 -0.580 RESID 196 (E): CB 30.673 30.673 30.930 -0.257 RESID 196 (E): H 7.605 7.605 8.063 -0.458 RESID 197 (N): N 119.624 119.624 119.471 0.153 RESID 197 (N): HA 4.621 4.621 4.961 -0.340 RESID 197 (N): CA 52.828 52.828 52.793 0.035 RESID 197 (N): CB 40.491 40.491 39.962 0.529 RESID 197 (N): H 8.389 8.389 8.573 -0.184 RESID 198 (F): N 121.886 121.886 118.991 2.895 RESID 198 (F): HA 5.266 5.266 4.989 0.277 RESID 198 (F): CA 56.827 56.827 56.473 0.354 RESID 198 (F): CB 40.098 40.098 41.177 -1.079 RESID 198 (F): H 8.604 8.604 7.958 0.646 RESID 199 (T): N 116.137 116.137 113.135 3.002 RESID 199 (T): HA 4.604 4.604 4.755 -0.151 RESID 199 (T): CA 60.455 60.455 59.870 0.585 RESID 199 (T): CB 72.222 72.222 71.733 0.489 RESID 199 (T): H 9.532 9.532 9.579 -0.047 RESID 200 (E): N 119.964 119.964 120.946 -0.982 RESID 200 (E): HA 4.051 4.051 4.060 -0.009 RESID 200 (E): CA 59.877 59.877 60.473 -0.596 RESID 200 (E): CB 28.787 28.787 29.334 -0.547 RESID 200 (E): H 9.094 9.094 9.011 0.083 RESID 201 (T): N 116.175 116.175 114.681 1.494 RESID 201 (T): HA 3.777 3.777 4.028 -0.251 RESID 201 (T): CA 66.979 66.979 66.609 0.370 RESID 201 (T): CB 68.609 68.609 67.964 0.645 RESID 201 (T): H 7.908 7.908 7.931 -0.023 RESID 202 (D): N 119.979 119.979 122.636 -2.657 RESID 202 (D): HA 4.606 4.606 4.896 -0.290 RESID 202 (D): CA 58.057 58.057 57.811 0.246 RESID 202 (D): CB 41.747 41.747 40.843 0.904 RESID 202 (D): H 7.440 7.440 7.697 -0.257 RESID 203 (V): N 119.217 119.217 120.437 -1.220 RESID 203 (V): HA 3.235 3.235 3.528 -0.293 RESID 203 (V): CA 67.951 67.951 66.631 1.320 RESID 203 (V): CB 31.269 31.269 31.591 -0.323 RESID 203 (V): H 8.181 8.181 7.932 0.249 RESID 204 (K): N 119.368 119.368 120.105 -0.737 RESID 204 (K): HA 4.053 4.053 4.027 0.026 RESID 204 (K): CA 59.526 59.526 59.626 -0.100 RESID 204 (K): CB 32.165 32.165 32.280 -0.115 RESID 204 (K): H 7.766 7.766 8.131 -0.365 RESID 205 (M): N 118.449 118.449 118.777 -0.328 RESID 205 (M): HA 4.212 4.212 4.362 -0.150 RESID 205 (M): CA 59.932 59.932 57.832 2.100 RESID 205 (M): CB 33.078 33.078 32.450 0.628 RESID 205 (M): H 8.208 8.208 8.405 -0.197 RESID 206 (M): N 118.457 118.457 116.495 1.962 RESID 206 (M): HA 3.628 3.628 3.973 -0.345 RESID 206 (M): CA 60.147 60.147 58.721 1.426 RESID 206 (M): CB 32.777 32.777 31.615 1.162 RESID 206 (M): H 8.731 8.731 8.231 0.500 RESID 207 (E): N 119.394 119.394 121.628 -2.234 RESID 207 (E): HA 3.672 3.672 3.927 -0.255 RESID 207 (E): CA 60.742 60.742 59.449 1.293 RESID 207 (E): CB 28.448 28.448 29.758 -1.310 RESID 207 (E): H 8.650 8.650 8.388 0.262 RESID 208 (R): N 117.131 117.131 119.559 -2.428 RESID 208 (R): HA 4.163 4.163 4.101 0.062 RESID 208 (R): CA 58.283 58.283 58.590 -0.307 RESID 208 (R): CB 30.101 30.101 30.015 0.086 RESID 208 (R): H 7.205 7.205 8.228 -1.023 RESID 209 (M): N 120.120 120.120 116.893 3.227 RESID 209 (M): HA 3.852 3.852 4.105 -0.253 RESID 209 (M): CA 59.571 59.571 59.323 0.248 RESID 209 (M): CB 32.042 32.042 32.100 -0.058 RESID 209 (M): H 8.377 8.377 8.021 0.356 RESID 210 (V): N 119.588 119.588 120.961 -1.373 RESID 210 (V): HA 3.687 3.687 3.485 0.202 RESID 210 (V): CA 66.016 66.016 67.007 -0.991 RESID 210 (V): CB 31.497 31.497 31.332 0.165 RESID 210 (V): H 9.566 9.566 7.463 2.103 RESID 211 (E): N 121.174 121.174 119.984 1.190 RESID 211 (E): HA 3.566 3.566 3.831 -0.265 RESID 211 (E): CA 61.072 61.072 59.635 1.437 RESID 211 (E): CB 28.921 28.921 29.504 -0.583 RESID 211 (E): H 7.856 7.856 8.064 -0.208 RESID 212 (Q): N 114.809 114.809 119.167 -4.358 RESID 212 (Q): HA 3.964 3.964 3.971 -0.007 RESID 212 (Q): CA 58.927 58.927 59.093 -0.166 RESID 212 (Q): CB 27.583 27.583 28.594 -1.011 RESID 212 (Q): H 7.004 7.004 8.323 -1.319 RESID 213 (M): N 119.613 119.613 118.813 0.800 RESID 213 (M): HA 4.146 4.146 4.010 0.136 RESID 213 (M): CA 59.842 59.842 59.704 0.138 RESID 213 (M): CB 31.911 31.911 32.518 -0.607 RESID 213 (M): H 8.015 8.015 8.113 -0.098 RESID 214 (C): N 119.258 119.258 118.108 1.150 RESID 214 (C): HA 4.259 4.259 4.021 0.238 RESID 214 (C): CA 60.011 60.011 63.324 -3.313 RESID 214 (C): CB 42.063 42.063 25.614 16.449 RESID 214 (C): H 9.279 9.279 8.110 1.169 RESID 215 (I): N 123.891 123.891 119.923 3.968 RESID 215 (I): HA 3.546 3.546 3.909 -0.363 RESID 215 (I): CA 66.428 66.428 65.448 0.980 RESID 215 (I): CB 37.814 37.814 37.898 -0.084 RESID 215 (I): H 8.195 8.195 8.340 -0.145 RESID 216 (T): N 118.815 118.815 116.051 2.764 RESID 216 (T): HA 3.918 3.918 3.956 -0.038 RESID 216 (T): CA 67.400 67.400 66.840 0.560 RESID 216 (T): CB 69.608 69.608 68.332 1.276 RESID 216 (T): H 8.091 8.091 8.586 -0.495 RESID 217 (Q): N 122.330 122.330 121.285 1.045 RESID 217 (Q): HA 3.625 3.625 3.925 -0.300 RESID 217 (Q): CA 58.622 58.622 59.118 -0.496 RESID 217 (Q): CB 28.134 28.134 28.120 0.014 RESID 217 (Q): H 8.742 8.742 8.275 0.467 RESID 218 (Y): N 121.548 121.548 119.141 2.407 RESID 218 (Y): HA 4.532 4.532 4.089 0.443 RESID 218 (Y): CA 61.976 61.976 62.151 -0.175 RESID 218 (Y): CB 37.912 37.912 37.979 -0.067 RESID 218 (Y): H 8.565 8.565 7.743 0.822 RESID 219 (E): N 120.789 120.789 118.536 2.253 RESID 219 (E): HA 3.746 3.746 4.080 -0.334 RESID 219 (E): CA 59.356 59.356 59.273 0.083 RESID 219 (E): CB 28.324 28.324 28.965 -0.641 RESID 219 (E): H 8.273 8.273 7.749 0.524 RESID 220 (R): N 119.196 119.196 120.070 -0.874 RESID 220 (R): HA 3.960 3.960 4.060 -0.100 RESID 220 (R): CA 59.266 59.266 59.753 -0.487 RESID 220 (R): CB 30.337 30.337 30.175 0.162 RESID 220 (R): H 7.953 7.953 8.467 -0.514 RESID 221 (E): N 118.869 118.869 119.094 -0.225 RESID 221 (E): HA 4.008 4.008 4.071 -0.063 RESID 221 (E): CA 57.967 57.967 59.077 -1.110 RESID 221 (E): CB 29.708 29.708 29.036 0.672 RESID 221 (E): H 8.319 8.319 8.328 -0.009 RESID 222 (S): N 115.760 115.760 115.512 0.248 RESID 222 (S): HA 3.902 3.902 4.216 -0.314 RESID 222 (S): CA 61.231 61.231 61.453 -0.222 RESID 222 (S): CB 62.761 62.761 63.146 -0.385 RESID 222 (S): H 8.364 8.364 8.109 0.255 RESID 223 (Q): N 120.369 120.369 119.962 0.407 RESID 223 (Q): HA 4.099 4.099 4.378 -0.279 RESID 223 (Q): CA 58.114 58.114 58.223 -0.109 RESID 223 (Q): CB 28.370 28.370 28.472 -0.102 RESID 223 (Q): H 7.604 7.604 8.278 -0.674 RESID 224 (A): N 120.824 120.824 120.833 -0.009 RESID 224 (A): HA 4.152 4.152 4.140 0.012 RESID 224 (A): CA 54.154 54.154 53.933 0.221 RESID 224 (A): CB 18.645 18.645 18.329 0.316 RESID 224 (A): H 7.505 7.505 7.886 -0.381 RESID 225 (Y): N 119.164 119.164 118.355 0.809 RESID 225 (Y): HA 4.172 4.172 4.178 -0.006 RESID 225 (Y): CA 60.252 60.252 61.078 -0.826 RESID 225 (Y): CB 38.994 38.994 39.909 -0.915 RESID 225 (Y): H 7.990 7.990 7.439 0.551 RESID 226 (Y): N 118.218 118.218 116.858 1.360 RESID 226 (Y): HA 4.355 4.355 4.678 -0.323 RESID 226 (Y): CA 59.120 59.120 56.885 2.235 RESID 226 (Y): CB 38.207 38.207 40.344 -2.137 RESID 226 (Y): H 7.897 7.897 7.722 0.175 RESID 227 (Q): N 119.608 119.608 122.500 -2.892 RESID 227 (Q): HA 4.213 4.213 4.328 -0.115 RESID 227 (Q): CA 56.350 56.350 57.130 -0.780 RESID 227 (Q): CB 28.912 28.912 29.489 -0.577 RESID 227 (Q): H 7.847 7.847 8.663 -0.816 RESID 228 (R): N 120.799 120.799 122.374 -1.575 RESID 228 (R): HA 4.244 4.244 4.427 -0.183 RESID 228 (R): CA 56.793 56.793 55.491 1.302 RESID 228 (R): CB 30.731 30.731 29.323 1.408 RESID 228 (R): H 7.947 7.947 8.196 -0.249 RESID 229 (G): N 109.550 109.550 113.113 -3.563 RESID 229 (G): CA 45.296 45.296 44.860 0.436 RESID 229 (G): H 8.244 8.244 8.598 -0.354 RESID 230 (S): N 115.760 115.760 118.327 -2.567 RESID 230 (S): HA 4.471 4.471 4.517 -0.046 RESID 230 (S): CA 58.249 58.249 57.900 0.349 RESID 230 (S): CB 64.256 64.256 62.743 1.513 RESID 230 (S): H 8.117 8.117 7.945 0.172 N HA C CA CB H RESID 122 (V): -0.796 0.229 ----- -0.812 1.015 -0.030 RESID 123 (G): -0.616 ----- ----- 0.025 ----- 0.005 RESID 124 (G): -2.316 ----- ----- 0.233 ----- 0.134 RESID 125 (L): -0.786 -0.217 ----- 0.566 0.867 0.200 RESID 126 (G): 2.037 ----- ----- 0.706 ----- -0.050 RESID 127 (G): -1.996 ----- ----- 0.403 ----- -0.330 RESID 128 (Y): -1.839 -0.111 ----- 1.464 -1.864 0.171 RESID 129 (M): -0.139 -0.248 ----- -0.063 -0.724 -0.005 RESID 130 (L): -6.970 -0.598 ----- -0.905 0.883 -0.631 RESID 131 (G): 3.223 ----- ----- -1.125 ----- 0.669 RESID 132 (S): -3.129 0.515 ----- -1.972 1.428 -0.376 RESID 133 (A): 3.957 0.243 ----- 0.109 -0.452 0.887 RESID 134 (M): 3.963 -0.061 ----- -0.105 1.075 0.226 RESID 135 (S): -1.478 -0.073 ----- -1.665 0.146 0.068 RESID 136 (R): 8.523 ----- ----- 1.071 ----- 0.848 RESID 137 (P): ----- -0.169 ----- -0.652 -0.042 ----- RESID 138 (I): -2.180 -0.526 ----- 1.942 -5.144 0.381 RESID 139 (I): 2.270 -0.271 ----- -0.991 -0.883 -2.058 RESID 140 (H): -4.582 0.154 ----- -1.795 -2.293 -0.186 RESID 141 (F): 0.273 0.030 ----- -0.041 1.769 1.958 RESID 142 (G): 6.769 ----- ----- 0.466 ----- 0.784 RESID 143 (S): -4.581 -0.145 ----- 0.107 0.601 -1.332 RESID 144 (D): 1.606 -0.229 ----- -0.023 -0.610 0.041 RESID 145 (Y): -2.264 0.040 ----- -0.597 -0.390 0.283 RESID 146 (E): 1.971 -0.372 ----- 0.064 1.049 -0.953 RESID 147 (D): -1.455 -0.111 ----- 1.399 -1.182 0.512 RESID 148 (R): 0.312 -0.197 ----- 1.317 0.104 -0.187 RESID 149 (Y): 0.448 -0.274 ----- 0.526 -0.260 -0.055 RESID 150 (Y): 1.532 -0.202 ----- 1.398 -0.323 0.657 RESID 151 (R): 1.199 0.185 ----- 1.418 -0.261 0.372 RESID 152 (E): -0.714 0.038 ----- -0.633 0.001 0.539 RESID 153 (N): -1.691 -0.141 ----- 0.481 2.391 0.427 RESID 154 (M): 2.578 -0.321 ----- 1.006 -0.712 0.129 RESID 155 (H): -0.677 -0.163 ----- -0.573 -2.286 0.821 RESID 156 (R): 1.794 -0.288 ----- 0.080 -0.524 -0.158 RESID 157 (Y): 1.386 0.331 ----- -2.199 -2.025 0.326 RESID 158 (P): ----- -0.188 ----- 1.238 -0.541 ----- RESID 159 (N): 0.543 -0.105 ----- -2.563 -1.915 -0.248 RESID 160 (Q): -3.787 -0.019 ----- -0.014 2.253 -0.385 RESID 161 (V): -0.315 0.314 ----- -0.443 -1.711 0.233 RESID 162 (Y): 2.929 0.084 ----- 0.547 3.003 0.457 RESID 163 (Y): -5.829 ----- ----- 0.578 -1.087 -0.565 RESID 164 (R): 0.116 -0.240 ----- -0.066 -1.056 -0.711 RESID 165 (P): ----- -0.183 ----- -0.442 1.402 ----- RESID 166 (M): -1.315 ----- ----- ----- ----- 1.021 RESID 170 (S): ----- 0.254 ----- -0.540 0.541 ----- RESID 171 (N): ----- -0.108 ----- -0.437 0.208 ----- RESID 172 (Q): -2.693 ----- ----- 3.782 -1.716 0.240 RESID 173 (N): -9.930 -0.124 ----- -0.280 -0.474 -0.644 RESID 174 (N): -0.291 ----- ----- -0.388 ----- 0.123 RESID 175 (F): ----- ----- ----- -0.336 0.120 ----- RESID 176 (V): 0.818 -0.013 ----- 0.984 0.429 1.073 RESID 177 (H): -1.492 0.015 ----- -0.021 -1.459 0.539 RESID 178 (D): -2.096 0.167 ----- -0.583 0.406 -0.696 RESID 179 (C): 1.415 0.186 ----- -3.622 14.960 0.402 RESID 180 (V): 4.394 0.048 ----- -0.241 1.174 1.693 RESID 181 (N): -2.630 -0.016 ----- 0.334 0.566 -0.655 RESID 182 (I): -0.322 -0.070 ----- -1.623 0.155 0.287 RESID 183 (T): 1.029 -0.027 ----- 1.430 0.028 0.256 RESID 184 (I): -0.745 -0.097 ----- 1.697 -0.226 -0.236 RESID 185 (K): 2.360 ----- ----- 0.485 0.072 0.346 RESID 186 (Q): -2.141 0.012 ----- -0.577 -0.006 0.301 RESID 187 (H): -1.517 0.365 ----- -0.738 0.719 -0.293 RESID 188 (T): -0.719 0.692 ----- -0.709 0.884 0.537 RESID 189 (V): -0.133 0.339 ----- -1.010 0.682 0.603 RESID 190 (T): -1.020 0.231 ----- -2.363 0.360 -0.143 RESID 191 (T): -0.453 0.115 ----- -1.456 0.929 0.378 RESID 192 (T): -2.583 0.106 ----- -2.587 0.822 0.201 RESID 193 (T): -1.910 0.124 ----- -1.460 0.142 0.073 RESID 194 (K): 2.515 -0.181 ----- 1.808 0.061 0.349 RESID 195 (G): -0.038 ----- ----- -0.354 ----- 0.427 RESID 196 (E): -0.005 -0.129 ----- -0.580 -0.257 -0.458 RESID 197 (N): 0.153 -0.340 ----- 0.035 0.529 -0.184 RESID 198 (F): 2.895 0.277 ----- 0.354 -1.079 0.646 RESID 199 (T): 3.002 -0.151 ----- 0.585 0.489 -0.047 RESID 200 (E): -0.982 -0.009 ----- -0.596 -0.547 0.083 RESID 201 (T): 1.494 -0.251 ----- 0.370 0.645 -0.023 RESID 202 (D): -2.657 -0.290 ----- 0.246 0.904 -0.257 RESID 203 (V): -1.220 -0.293 ----- 1.320 -0.323 0.249 RESID 204 (K): -0.737 0.026 ----- -0.100 -0.115 -0.365 RESID 205 (M): -0.328 -0.150 ----- 2.100 0.628 -0.197 RESID 206 (M): 1.962 -0.345 ----- 1.426 1.162 0.500 RESID 207 (E): -2.234 -0.255 ----- 1.293 -1.310 0.262 RESID 208 (R): -2.428 0.062 ----- -0.307 0.086 -1.023 RESID 209 (M): 3.227 -0.253 ----- 0.248 -0.058 0.356 RESID 210 (V): -1.373 0.202 ----- -0.991 0.165 2.103 RESID 211 (E): 1.190 -0.265 ----- 1.437 -0.583 -0.208 RESID 212 (Q): -4.358 -0.007 ----- -0.166 -1.011 -1.319 RESID 213 (M): 0.800 0.136 ----- 0.138 -0.607 -0.098 RESID 214 (C): 1.150 0.238 ----- -3.313 16.449 1.169 RESID 215 (I): 3.968 -0.363 ----- 0.980 -0.084 -0.145 RESID 216 (T): 2.764 -0.038 ----- 0.560 1.276 -0.495 RESID 217 (Q): 1.045 -0.300 ----- -0.496 0.014 0.467 RESID 218 (Y): 2.407 0.443 ----- -0.175 -0.067 0.822 RESID 219 (E): 2.253 -0.334 ----- 0.083 -0.641 0.524 RESID 220 (R): -0.874 -0.100 ----- -0.487 0.162 -0.514 RESID 221 (E): -0.225 -0.063 ----- -1.110 0.672 -0.009 RESID 222 (S): 0.248 -0.314 ----- -0.222 -0.385 0.255 RESID 223 (Q): 0.407 -0.279 ----- -0.109 -0.102 -0.674 RESID 224 (A): -0.009 0.012 ----- 0.221 0.316 -0.381 RESID 225 (Y): 0.809 -0.006 ----- -0.826 -0.915 0.551 RESID 226 (Y): 1.360 -0.323 ----- 2.235 -2.137 0.175 RESID 227 (Q): -2.892 -0.115 ----- -0.780 -0.577 -0.816 RESID 228 (R): -1.575 -0.183 ----- 1.302 1.408 -0.249 RESID 229 (G): -3.563 ----- ----- 0.436 ----- -0.354 RESID 230 (S): -2.567 -0.046 ----- 0.349 1.513 0.172 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 101 Average Difference: 0.223 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 108 Average Difference: 0.059 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 106 Average Difference: 0.039 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 2.542 ppm Count: 96 Average Difference: -0.296 +/- 2.538 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 101 Average Difference: -0.091 +/- 0.627 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 121.826 -2.202 RESID 121 (V): HA 4.111 4.111 4.469 -0.358 RESID 121 (V): CA 62.163 62.163 61.930 0.233 RESID 121 (V): CB 32.473 32.473 31.778 0.695 RESID 121 (V): H 8.091 8.091 8.225 -0.134 RESID 122 (V): N 124.582 124.582 126.329 -1.747 RESID 122 (V): HA 4.070 4.070 3.932 0.138 RESID 122 (V): CA 62.427 62.427 62.755 -0.328 RESID 122 (V): CB 32.655 32.655 31.732 0.923 RESID 122 (V): H 8.224 8.224 8.366 -0.142 RESID 123 (G): N 113.420 113.420 112.563 0.857 RESID 123 (G): CA 45.376 45.376 44.846 0.530 RESID 123 (G): H 8.528 8.528 8.325 0.203 RESID 124 (G): N 108.438 108.438 109.308 -0.870 RESID 124 (G): CA 45.342 45.342 44.924 0.418 RESID 124 (G): H 8.228 8.228 8.290 -0.062 RESID 125 (L): N 121.917 121.917 121.881 0.036 RESID 125 (L): HA 4.344 4.344 4.493 -0.149 RESID 125 (L): CA 54.900 54.900 54.281 0.619 RESID 125 (L): CB 42.609 42.609 42.673 -0.064 RESID 125 (L): H 8.171 8.171 7.489 0.682 RESID 126 (G): N 109.965 109.965 110.782 -0.817 RESID 126 (G): CA 46.197 46.197 45.045 1.152 RESID 126 (G): H 8.468 8.468 9.038 -0.570 RESID 127 (G): N 108.830 108.830 110.578 -1.748 RESID 127 (G): CA 45.163 45.163 44.561 0.602 RESID 127 (G): H 8.282 8.282 7.933 0.349 RESID 128 (Y): N 117.667 117.667 119.348 -1.681 RESID 128 (Y): HA 4.468 4.468 4.812 -0.344 RESID 128 (Y): CA 58.046 58.046 57.215 0.831 RESID 128 (Y): CB 40.257 40.257 41.270 -1.013 RESID 128 (Y): H 7.700 7.700 7.829 -0.129 RESID 129 (M): N 120.799 120.799 120.643 0.156 RESID 129 (M): HA 4.501 4.501 4.798 -0.297 RESID 129 (M): CA 53.699 53.699 53.395 0.305 RESID 129 (M): CB 34.459 34.459 35.796 -1.337 RESID 129 (M): H 8.984 8.984 8.769 0.215 RESID 130 (L): N 121.559 121.559 122.300 -0.741 RESID 130 (L): HA 4.460 4.460 4.932 -0.472 RESID 130 (L): CA 53.104 53.104 53.389 -0.285 RESID 130 (L): CB 43.706 43.706 45.336 -1.630 RESID 130 (L): H 8.037 8.037 8.449 -0.412 RESID 131 (G): N 114.981 114.981 112.957 2.024 RESID 131 (G): CA 44.810 44.810 45.626 -0.816 RESID 131 (G): H 9.293 9.293 9.050 0.243 RESID 132 (S): N 113.682 113.682 114.028 -0.346 RESID 132 (S): HA 4.391 4.391 4.586 -0.195 RESID 132 (S): CA 58.520 58.520 57.749 0.771 RESID 132 (S): CB 64.166 64.166 65.725 -1.559 RESID 132 (S): H 8.348 8.348 8.037 0.311 RESID 133 (A): N 125.770 125.770 123.723 2.047 RESID 133 (A): HA 4.384 4.384 5.165 -0.781 RESID 133 (A): CA 52.931 52.931 50.924 2.007 RESID 133 (A): CB 18.465 18.465 20.506 -2.041 RESID 133 (A): H 8.755 8.755 8.407 0.348 RESID 134 (M): N 120.750 120.750 121.110 -0.360 RESID 134 (M): HA 4.734 4.734 4.656 0.078 RESID 134 (M): CA 53.845 53.845 55.213 -1.368 RESID 134 (M): CB 37.222 37.222 34.298 2.924 RESID 134 (M): H 8.676 8.676 8.203 0.473 RESID 135 (S): N 116.137 116.137 119.084 -2.947 RESID 135 (S): HA 4.309 4.309 4.290 0.019 RESID 135 (S): CA 59.074 59.074 60.628 -1.554 RESID 135 (S): CB 63.575 63.575 63.429 0.146 RESID 135 (S): H 8.416 8.416 8.678 -0.262 RESID 136 (R): N 126.711 126.711 118.628 8.083 RESID 136 (R): CA 54.895 54.895 53.715 1.180 RESID 136 (R): H 8.580 8.580 7.788 0.792 RESID 137 (P): HA 4.413 4.413 4.509 -0.096 RESID 137 (P): CA 62.145 62.145 62.857 -0.712 RESID 137 (P): CB 32.271 32.271 31.720 0.551 RESID 138 (I): N 122.330 122.330 125.389 -3.059 RESID 138 (I): HA 4.139 4.139 4.742 -0.603 RESID 138 (I): CA 60.892 60.892 58.894 1.998 RESID 138 (I): CB 36.300 36.300 41.190 -4.890 RESID 138 (I): H 8.670 8.670 7.880 0.790 RESID 139 (I): N 126.938 126.938 124.670 2.268 RESID 139 (I): HA 3.890 3.890 4.262 -0.372 RESID 139 (I): CA 58.520 58.520 59.844 -1.325 RESID 139 (I): CB 38.829 38.829 39.513 -0.684 RESID 139 (I): H 6.219 6.219 8.452 -2.233 RESID 140 (H): N 121.930 121.930 125.708 -3.778 RESID 140 (H): HA 4.935 4.935 4.815 0.120 RESID 140 (H): CA 54.082 54.082 55.642 -1.560 RESID 140 (H): CB 29.585 29.585 31.797 -2.212 RESID 140 (H): H 8.180 8.180 8.333 -0.153 RESID 141 (F): N 124.229 124.229 125.010 -0.781 RESID 141 (F): HA 4.302 4.302 4.608 -0.306 RESID 141 (F): CA 59.367 59.367 58.284 1.083 RESID 141 (F): CB 41.594 41.594 40.266 1.328 RESID 141 (F): H 10.365 10.365 8.833 1.532 RESID 142 (G): N 108.824 108.824 105.007 3.817 RESID 142 (G): CA 45.714 45.714 45.081 0.633 RESID 142 (G): H 8.965 8.965 7.946 1.019 RESID 143 (S): N 111.850 111.850 116.248 -4.398 RESID 143 (S): HA 4.770 4.770 4.906 -0.136 RESID 143 (S): CA 56.657 56.657 56.545 0.112 RESID 143 (S): CB 66.165 66.165 65.463 0.702 RESID 143 (S): H 7.257 7.257 8.387 -1.130 RESID 144 (D): N 124.733 124.733 123.348 1.385 RESID 144 (D): HA 4.470 4.470 4.518 -0.048 RESID 144 (D): CA 57.549 57.549 56.564 0.985 RESID 144 (D): CB 40.505 40.505 41.110 -0.605 RESID 144 (D): H 9.003 9.003 8.993 0.010 RESID 145 (Y): N 118.819 118.819 121.408 -2.589 RESID 145 (Y): HA 4.168 4.168 4.180 -0.012 RESID 145 (Y): CA 61.468 61.468 61.993 -0.525 RESID 145 (Y): CB 37.912 37.912 38.247 -0.335 RESID 145 (Y): H 8.534 8.534 8.297 0.237 RESID 146 (E): N 119.247 119.247 117.460 1.787 RESID 146 (E): HA 3.565 3.565 4.041 -0.476 RESID 146 (E): CA 59.808 59.808 60.112 -0.304 RESID 146 (E): CB 30.059 30.059 28.968 1.091 RESID 146 (E): H 7.675 7.675 8.801 -1.126 RESID 147 (D): N 119.643 119.643 121.251 -1.608 RESID 147 (D): HA 4.646 4.646 4.495 0.151 RESID 147 (D): CA 58.503 58.503 57.290 1.213 RESID 147 (D): CB 40.171 40.171 41.208 -1.037 RESID 147 (D): H 8.200 8.200 7.647 0.553 RESID 148 (R): N 120.244 120.244 119.539 0.705 RESID 148 (R): HA 4.000 4.000 4.017 -0.017 RESID 148 (R): CA 59.636 59.636 59.465 0.171 RESID 148 (R): CB 30.059 30.059 30.355 -0.296 RESID 148 (R): H 8.178 8.178 8.570 -0.392 RESID 149 (Y): N 121.408 121.408 120.317 1.091 RESID 149 (Y): HA 3.803 3.803 3.984 -0.181 RESID 149 (Y): CA 62.247 62.247 61.979 0.268 RESID 149 (Y): CB 38.118 38.118 38.341 -0.223 RESID 149 (Y): H 8.283 8.283 8.293 -0.010 RESID 150 (Y): N 120.797 120.797 119.247 1.550 RESID 150 (Y): HA 4.068 4.068 4.202 -0.134 RESID 150 (Y): CA 63.117 63.117 61.209 1.908 RESID 150 (Y): CB 38.257 38.257 38.568 -0.311 RESID 150 (Y): H 8.948 8.948 8.125 0.823 RESID 151 (R): N 118.057 118.057 117.708 0.349 RESID 151 (R): HA 3.909 3.909 3.573 0.336 RESID 151 (R): CA 60.050 60.050 59.330 0.720 RESID 151 (R): CB 29.901 29.901 30.018 -0.117 RESID 151 (R): H 7.976 7.976 7.990 -0.014 RESID 152 (E): N 116.916 116.916 117.889 -0.973 RESID 152 (E): HA 4.049 4.049 4.038 0.011 RESID 152 (E): CA 58.125 58.125 58.605 -0.480 RESID 152 (E): CB 29.743 29.743 29.322 0.421 RESID 152 (E): H 8.162 8.162 8.212 -0.050 RESID 153 (N): N 114.867 114.867 117.115 -2.248 RESID 153 (N): HA 4.231 4.231 4.284 -0.053 RESID 153 (N): CA 54.800 54.800 54.517 0.282 RESID 153 (N): CB 41.041 41.041 38.534 2.507 RESID 153 (N): H 7.602 7.602 7.336 0.266 RESID 154 (M): N 119.633 119.633 117.517 2.116 RESID 154 (M): HA 3.339 3.339 3.775 -0.436 RESID 154 (M): CA 59.333 59.333 58.557 0.776 RESID 154 (M): CB 30.533 30.533 31.414 -0.881 RESID 154 (M): H 8.105 8.105 7.883 0.222 RESID 155 (H): N 115.385 115.385 115.955 -0.570 RESID 155 (H): HA 4.088 4.088 4.367 -0.279 RESID 155 (H): CA 57.809 57.809 57.814 -0.005 RESID 155 (H): CB 27.373 27.373 29.522 -2.149 RESID 155 (H): H 8.026 8.026 7.177 0.849 RESID 156 (R): N 118.115 118.115 116.866 1.249 RESID 156 (R): HA 4.094 4.094 4.457 -0.363 RESID 156 (R): CA 56.183 56.183 55.969 0.214 RESID 156 (R): CB 30.770 30.770 31.276 -0.506 RESID 156 (R): H 7.540 7.540 7.844 -0.304 RESID 157 (Y): N 121.930 121.930 120.438 1.492 RESID 157 (Y): HA 4.922 4.922 4.573 0.349 RESID 157 (Y): CA 52.388 52.388 54.204 -1.816 RESID 157 (Y): CB 35.150 35.150 37.420 -2.271 RESID 157 (Y): H 7.513 7.513 7.164 0.349 RESID 158 (P): HA 4.315 4.315 4.656 -0.341 RESID 158 (P): CA 63.737 63.737 62.311 1.426 RESID 158 (P): CB 32.388 32.388 33.080 -0.692 RESID 159 (N): N 114.595 114.595 113.490 1.105 RESID 159 (N): HA 4.655 4.655 4.809 -0.154 RESID 159 (N): CA 51.711 51.711 52.362 -0.651 RESID 159 (N): CB 38.355 38.355 39.680 -1.325 RESID 159 (N): H 8.330 8.330 8.736 -0.406 RESID 160 (Q): N 113.853 113.853 116.307 -2.454 RESID 160 (Q): HA 4.479 4.479 4.800 -0.321 RESID 160 (Q): CA 54.184 54.184 54.066 0.118 RESID 160 (Q): CB 34.167 34.167 32.150 2.018 RESID 160 (Q): H 7.193 7.193 7.502 -0.309 RESID 161 (V): N 113.073 113.073 111.907 1.166 RESID 161 (V): HA 4.872 4.872 4.082 0.790 RESID 161 (V): CA 58.974 58.974 59.757 -0.783 RESID 161 (V): CB 33.405 33.405 35.126 -1.721 RESID 161 (V): H 8.483 8.483 8.100 0.383 RESID 162 (Y): N 121.506 121.506 117.607 3.899 RESID 162 (Y): HA 5.497 5.497 5.529 -0.032 RESID 162 (Y): CA 57.041 57.041 55.768 1.273 RESID 162 (Y): CB 42.147 42.147 41.636 0.511 RESID 162 (Y): H 8.442 8.442 8.123 0.319 RESID 163 (Y): N 111.147 111.147 115.285 -4.138 RESID 163 (Y): CA 56.213 56.213 56.559 -0.346 RESID 163 (Y): CB 40.270 40.270 40.816 -0.546 RESID 163 (Y): H 8.533 8.533 9.182 -0.649 RESID 164 (R): N 121.055 121.055 119.984 1.071 RESID 164 (R): HA 4.592 4.592 4.893 -0.301 RESID 164 (R): CA 53.140 53.140 53.280 -0.140 RESID 164 (R): CB 29.971 29.971 33.269 -3.298 RESID 164 (R): H 7.999 7.999 9.381 -1.382 RESID 165 (P): HA 4.490 4.490 4.946 -0.456 RESID 165 (P): CA 63.264 63.264 63.644 -0.380 RESID 165 (P): CB 32.587 32.587 31.510 1.077 RESID 166 (M): N 120.703 120.703 124.449 -3.746 RESID 166 (M): H 8.846 8.846 8.141 0.705 RESID 170 (S): HA 4.557 4.557 4.097 0.460 RESID 170 (S): CA 59.140 59.140 59.267 -0.127 RESID 170 (S): CB 64.140 64.140 61.594 2.546 RESID 171 (N): HA 4.751 4.751 4.638 0.113 RESID 171 (N): CA 52.388 52.388 53.528 -1.140 RESID 171 (N): CB 39.935 39.935 39.725 0.210 RESID 172 (Q): N 120.384 120.384 122.284 -1.900 RESID 172 (Q): CA 59.367 59.367 57.482 1.885 RESID 172 (Q): CB 29.065 29.065 29.373 -0.308 RESID 172 (Q): H 8.644 8.644 9.007 -0.363 RESID 173 (N): N 116.790 116.790 119.541 -2.751 RESID 173 (N): HA 4.222 4.222 4.432 -0.210 RESID 173 (N): CA 56.650 56.650 56.046 0.604 RESID 173 (N): CB 37.912 37.912 38.338 -0.426 RESID 173 (N): H 8.343 8.343 7.950 0.393 RESID 174 (N): N 118.443 118.443 118.267 0.176 RESID 174 (N): CA 56.013 56.013 56.355 -0.342 RESID 174 (N): H 8.573 8.573 9.006 -0.433 RESID 175 (F): CA 60.988 60.988 61.007 -0.019 RESID 175 (F): CB 39.335 39.335 39.197 0.138 RESID 176 (V): N 120.397 120.397 119.289 1.108 RESID 176 (V): HA 3.482 3.482 3.420 0.062 RESID 176 (V): CA 67.760 67.760 66.110 1.650 RESID 176 (V): CB 32.042 32.042 30.761 1.282 RESID 176 (V): H 8.872 8.872 7.783 1.089 RESID 177 (H): N 116.896 116.896 118.046 -1.150 RESID 177 (H): HA 4.267 4.267 4.196 0.071 RESID 177 (H): CA 59.401 59.401 60.232 -0.831 RESID 177 (H): CB 28.400 28.400 29.810 -1.410 RESID 177 (H): H 8.325 8.325 8.422 -0.097 RESID 178 (D): N 118.617 118.617 121.408 -2.791 RESID 178 (D): HA 4.507 4.507 4.353 0.154 RESID 178 (D): CA 57.373 57.373 58.145 -0.772 RESID 178 (D): CB 41.219 41.219 40.695 0.524 RESID 178 (D): H 7.690 7.690 8.421 -0.731 RESID 179 (C): N 119.193 119.193 117.457 1.736 RESID 179 (C): HA 4.714 4.714 4.816 -0.102 RESID 179 (C): CA 58.690 58.690 62.302 -3.612 RESID 179 (C): CB 40.804 40.804 26.037 14.767 RESID 179 (C): H 8.014 8.014 7.485 0.529 RESID 180 (V): N 124.999 124.999 120.911 4.088 RESID 180 (V): HA 3.616 3.616 3.589 0.027 RESID 180 (V): CA 66.078 66.078 67.412 -1.334 RESID 180 (V): CB 31.912 31.912 31.540 0.372 RESID 180 (V): H 9.061 9.061 7.466 1.595 RESID 181 (N): N 116.182 116.182 118.694 -2.512 RESID 181 (N): HA 4.280 4.280 4.464 -0.184 RESID 181 (N): CA 56.556 56.556 56.432 0.124 RESID 181 (N): CB 38.908 38.908 38.431 0.477 RESID 181 (N): H 7.596 7.596 8.476 -0.880 RESID 182 (I): N 118.815 118.815 119.360 -0.545 RESID 182 (I): HA 3.714 3.714 3.870 -0.156 RESID 182 (I): CA 62.304 62.304 64.152 -1.848 RESID 182 (I): CB 36.703 36.703 36.812 -0.109 RESID 182 (I): H 8.678 8.678 8.594 0.084 RESID 183 (T): N 118.111 118.111 117.298 0.813 RESID 183 (T): HA 4.023 4.023 4.190 -0.167 RESID 183 (T): CA 68.647 68.647 67.094 1.554 RESID 183 (T): CB 68.680 68.680 68.898 -0.218 RESID 183 (T): H 8.106 8.106 7.983 0.123 RESID 184 (I): N 120.492 120.492 121.576 -1.084 RESID 184 (I): HA 3.664 3.664 3.769 -0.105 RESID 184 (I): CA 65.418 65.418 63.702 1.716 RESID 184 (I): CB 36.531 36.531 36.709 -0.178 RESID 184 (I): H 8.430 8.430 8.692 -0.262 RESID 185 (K): N 123.000 123.000 121.018 1.982 RESID 185 (K): CA 60.147 60.147 60.075 0.072 RESID 185 (K): CB 32.429 32.429 32.303 0.126 RESID 185 (K): H 8.008 8.008 8.178 -0.170 RESID 186 (Q): N 116.514 116.514 117.452 -0.938 RESID 186 (Q): HA 3.995 3.995 3.978 0.017 RESID 186 (Q): CA 57.741 57.741 58.705 -0.964 RESID 186 (Q): CB 28.187 28.187 28.155 0.032 RESID 186 (Q): H 8.353 8.353 8.383 -0.030 RESID 187 (H): N 117.714 117.714 118.996 -1.282 RESID 187 (H): HA 4.593 4.593 4.324 0.269 RESID 187 (H): CA 58.904 58.904 60.018 -1.114 RESID 187 (H): CB 31.026 31.026 30.102 0.923 RESID 187 (H): H 8.131 8.131 7.981 0.150 RESID 188 (T): N 112.803 112.803 117.456 -4.653 RESID 188 (T): HA 4.179 4.179 3.927 0.252 RESID 188 (T): CA 65.160 65.160 66.731 -1.571 RESID 188 (T): CB 69.167 69.167 68.692 0.475 RESID 188 (T): H 8.208 8.208 8.444 -0.236 RESID 189 (V): N 122.231 122.231 121.382 0.849 RESID 189 (V): HA 3.983 3.983 3.855 0.128 RESID 189 (V): CA 65.189 65.189 66.473 -1.284 RESID 189 (V): CB 31.981 31.981 30.702 1.279 RESID 189 (V): H 7.961 7.961 8.297 -0.337 RESID 190 (T): N 115.336 115.336 115.596 -0.260 RESID 190 (T): HA 4.206 4.206 4.062 0.144 RESID 190 (T): CA 64.314 64.314 66.583 -2.269 RESID 190 (T): CB 69.159 69.159 68.784 0.374 RESID 190 (T): H 8.064 8.064 7.543 0.521 RESID 191 (T): N 114.576 114.576 114.536 0.040 RESID 191 (T): HA 4.170 4.170 4.083 0.087 RESID 191 (T): CA 64.189 64.189 66.015 -1.826 RESID 191 (T): CB 69.009 69.009 68.365 0.644 RESID 191 (T): H 7.996 7.996 7.559 0.437 RESID 192 (T): N 116.916 116.916 118.277 -1.361 RESID 192 (T): HA 4.359 4.359 4.326 0.033 RESID 192 (T): CA 64.201 64.201 66.631 -2.430 RESID 192 (T): CB 69.159 69.159 68.398 0.761 RESID 192 (T): H 8.139 8.139 7.914 0.225 RESID 193 (T): N 115.788 115.788 118.071 -2.283 RESID 193 (T): HA 4.217 4.217 4.148 0.069 RESID 193 (T): CA 63.839 63.839 65.085 -1.246 RESID 193 (T): CB 69.002 69.002 68.719 0.283 RESID 193 (T): H 7.843 7.843 7.461 0.382 RESID 194 (K): N 120.872 120.872 118.791 2.081 RESID 194 (K): HA 4.339 4.339 4.395 -0.056 RESID 194 (K): CA 56.454 56.454 55.780 0.674 RESID 194 (K): CB 32.636 32.636 32.739 -0.103 RESID 194 (K): H 7.739 7.739 7.671 0.068 RESID 195 (G): N 108.815 108.815 108.620 0.195 RESID 195 (G): CA 45.511 45.511 45.495 0.016 RESID 195 (G): H 8.041 8.041 7.700 0.341 RESID 196 (E): N 120.018 120.018 119.833 0.185 RESID 196 (E): HA 4.209 4.209 4.355 -0.146 RESID 196 (E): CA 55.742 55.742 56.077 -0.335 RESID 196 (E): CB 30.673 30.673 31.131 -0.458 RESID 196 (E): H 7.605 7.605 7.818 -0.213 RESID 197 (N): N 119.624 119.624 121.616 -1.992 RESID 197 (N): HA 4.621 4.621 4.683 -0.062 RESID 197 (N): CA 52.828 52.828 52.675 0.153 RESID 197 (N): CB 40.491 40.491 39.237 1.254 RESID 197 (N): H 8.389 8.389 8.466 -0.077 RESID 198 (F): N 121.886 121.886 122.600 -0.714 RESID 198 (F): HA 5.266 5.266 5.027 0.239 RESID 198 (F): CA 56.827 56.827 56.059 0.768 RESID 198 (F): CB 40.098 40.098 41.068 -0.970 RESID 198 (F): H 8.604 8.604 7.517 1.087 RESID 199 (T): N 116.137 116.137 113.429 2.708 RESID 199 (T): HA 4.604 4.604 4.697 -0.093 RESID 199 (T): CA 60.455 60.455 60.526 -0.071 RESID 199 (T): CB 72.222 72.222 71.312 0.910 RESID 199 (T): H 9.532 9.532 9.724 -0.192 RESID 200 (E): N 119.964 119.964 119.476 0.488 RESID 200 (E): HA 4.051 4.051 4.089 -0.038 RESID 200 (E): CA 59.877 59.877 60.198 -0.321 RESID 200 (E): CB 28.787 28.787 29.297 -0.510 RESID 200 (E): H 9.094 9.094 8.910 0.184 RESID 201 (T): N 116.175 116.175 114.512 1.663 RESID 201 (T): HA 3.777 3.777 4.011 -0.234 RESID 201 (T): CA 66.979 66.979 66.302 0.676 RESID 201 (T): CB 68.609 68.609 67.859 0.750 RESID 201 (T): H 7.908 7.908 7.769 0.139 RESID 202 (D): N 119.979 119.979 123.093 -3.114 RESID 202 (D): HA 4.606 4.606 4.817 -0.211 RESID 202 (D): CA 58.057 58.057 57.922 0.135 RESID 202 (D): CB 41.747 41.747 40.819 0.928 RESID 202 (D): H 7.440 7.440 7.806 -0.366 RESID 203 (V): N 119.217 119.217 119.360 -0.143 RESID 203 (V): HA 3.235 3.235 3.631 -0.396 RESID 203 (V): CA 67.951 67.951 65.819 2.132 RESID 203 (V): CB 31.269 31.269 31.062 0.207 RESID 203 (V): H 8.181 8.181 7.680 0.501 RESID 204 (K): N 119.368 119.368 120.174 -0.806 RESID 204 (K): HA 4.053 4.053 4.097 -0.044 RESID 204 (K): CA 59.526 59.526 59.511 0.015 RESID 204 (K): CB 32.165 32.165 32.363 -0.198 RESID 204 (K): H 7.766 7.766 8.515 -0.749 RESID 205 (M): N 118.449 118.449 119.474 -1.025 RESID 205 (M): HA 4.212 4.212 4.284 -0.072 RESID 205 (M): CA 59.932 59.932 57.770 2.162 RESID 205 (M): CB 33.078 33.078 32.429 0.648 RESID 205 (M): H 8.208 8.208 8.609 -0.401 RESID 206 (M): N 118.457 118.457 116.244 2.213 RESID 206 (M): HA 3.628 3.628 3.990 -0.362 RESID 206 (M): CA 60.147 60.147 58.956 1.191 RESID 206 (M): CB 32.777 32.777 31.262 1.515 RESID 206 (M): H 8.731 8.731 7.840 0.891 RESID 207 (E): N 119.394 119.394 121.396 -2.002 RESID 207 (E): HA 3.672 3.672 3.958 -0.286 RESID 207 (E): CA 60.742 60.742 59.408 1.334 RESID 207 (E): CB 28.448 28.448 29.728 -1.280 RESID 207 (E): H 8.650 8.650 8.456 0.194 RESID 208 (R): N 117.131 117.131 118.902 -1.771 RESID 208 (R): HA 4.163 4.163 4.127 0.036 RESID 208 (R): CA 58.283 58.283 58.579 -0.296 RESID 208 (R): CB 30.101 30.101 30.080 0.021 RESID 208 (R): H 7.205 7.205 8.252 -1.047 RESID 209 (M): N 120.120 120.120 117.064 3.056 RESID 209 (M): HA 3.852 3.852 4.180 -0.328 RESID 209 (M): CA 59.571 59.571 59.280 0.291 RESID 209 (M): CB 32.042 32.042 32.370 -0.328 RESID 209 (M): H 8.377 8.377 8.023 0.354 RESID 210 (V): N 119.588 119.588 117.593 1.995 RESID 210 (V): HA 3.687 3.687 3.642 0.045 RESID 210 (V): CA 66.016 66.016 65.831 0.185 RESID 210 (V): CB 31.497 31.497 30.826 0.671 RESID 210 (V): H 9.566 9.566 7.582 1.984 RESID 211 (E): N 121.174 121.174 120.932 0.242 RESID 211 (E): HA 3.566 3.566 3.854 -0.288 RESID 211 (E): CA 61.072 61.072 59.834 1.238 RESID 211 (E): CB 28.921 28.921 29.424 -0.503 RESID 211 (E): H 7.856 7.856 8.094 -0.238 RESID 212 (Q): N 114.809 114.809 118.518 -3.709 RESID 212 (Q): HA 3.964 3.964 4.013 -0.049 RESID 212 (Q): CA 58.927 58.927 58.769 0.158 RESID 212 (Q): CB 27.583 27.583 28.796 -1.213 RESID 212 (Q): H 7.004 7.004 7.889 -0.885 RESID 213 (M): N 119.613 119.613 119.846 -0.233 RESID 213 (M): HA 4.146 4.146 4.073 0.073 RESID 213 (M): CA 59.842 59.842 59.757 0.085 RESID 213 (M): CB 31.911 31.911 32.580 -0.669 RESID 213 (M): H 8.015 8.015 8.452 -0.437 RESID 214 (C): N 119.258 119.258 118.094 1.164 RESID 214 (C): HA 4.259 4.259 4.066 0.193 RESID 214 (C): CA 60.011 60.011 63.258 -3.247 RESID 214 (C): CB 42.063 42.063 25.652 16.411 RESID 214 (C): H 9.279 9.279 7.914 1.365 RESID 215 (I): N 123.891 123.891 119.639 4.252 RESID 215 (I): HA 3.546 3.546 3.633 -0.087 RESID 215 (I): CA 66.428 66.428 65.412 1.016 RESID 215 (I): CB 37.814 37.814 37.767 0.047 RESID 215 (I): H 8.195 8.195 7.670 0.525 RESID 216 (T): N 118.815 118.815 116.344 2.471 RESID 216 (T): HA 3.918 3.918 3.976 -0.058 RESID 216 (T): CA 67.400 67.400 66.907 0.493 RESID 216 (T): CB 69.608 69.608 68.280 1.328 RESID 216 (T): H 8.091 8.091 8.371 -0.280 RESID 217 (Q): N 122.330 122.330 120.235 2.095 RESID 217 (Q): HA 3.625 3.625 4.020 -0.395 RESID 217 (Q): CA 58.622 58.622 59.237 -0.615 RESID 217 (Q): CB 28.134 28.134 28.457 -0.323 RESID 217 (Q): H 8.742 8.742 8.276 0.466 RESID 218 (Y): N 121.548 121.548 120.471 1.077 RESID 218 (Y): HA 4.532 4.532 4.206 0.326 RESID 218 (Y): CA 61.976 61.976 61.135 0.841 RESID 218 (Y): CB 37.912 37.912 38.561 -0.649 RESID 218 (Y): H 8.565 8.565 7.688 0.877 RESID 219 (E): N 120.789 120.789 118.821 1.968 RESID 219 (E): HA 3.746 3.746 3.974 -0.228 RESID 219 (E): CA 59.356 59.356 59.036 0.320 RESID 219 (E): CB 28.324 28.324 28.962 -0.638 RESID 219 (E): H 8.273 8.273 7.792 0.481 RESID 220 (R): N 119.196 119.196 119.531 -0.335 RESID 220 (R): HA 3.960 3.960 4.165 -0.205 RESID 220 (R): CA 59.266 59.266 59.465 -0.199 RESID 220 (R): CB 30.337 30.337 30.035 0.302 RESID 220 (R): H 7.953 7.953 8.362 -0.409 RESID 221 (E): N 118.869 118.869 119.083 -0.214 RESID 221 (E): HA 4.008 4.008 4.034 -0.026 RESID 221 (E): CA 57.967 57.967 59.481 -1.514 RESID 221 (E): CB 29.708 29.708 28.832 0.876 RESID 221 (E): H 8.319 8.319 7.718 0.601 RESID 222 (S): N 115.760 115.760 115.509 0.251 RESID 222 (S): HA 3.902 3.902 4.166 -0.264 RESID 222 (S): CA 61.231 61.231 61.605 -0.374 RESID 222 (S): CB 62.761 62.761 63.044 -0.283 RESID 222 (S): H 8.364 8.364 7.420 0.944 RESID 223 (Q): N 120.369 120.369 120.373 -0.004 RESID 223 (Q): HA 4.099 4.099 4.268 -0.169 RESID 223 (Q): CA 58.114 58.114 58.158 -0.044 RESID 223 (Q): CB 28.370 28.370 28.508 -0.138 RESID 223 (Q): H 7.604 7.604 7.898 -0.294 RESID 224 (A): N 120.824 120.824 122.092 -1.268 RESID 224 (A): HA 4.152 4.152 4.120 0.032 RESID 224 (A): CA 54.154 54.154 53.759 0.395 RESID 224 (A): CB 18.645 18.645 18.711 -0.066 RESID 224 (A): H 7.505 7.505 8.224 -0.719 RESID 225 (Y): N 119.164 119.164 119.735 -0.571 RESID 225 (Y): HA 4.172 4.172 4.263 -0.091 RESID 225 (Y): CA 60.252 60.252 59.994 0.258 RESID 225 (Y): CB 38.994 38.994 39.378 -0.384 RESID 225 (Y): H 7.990 7.990 7.582 0.408 RESID 226 (Y): N 118.218 118.218 118.870 -0.652 RESID 226 (Y): HA 4.355 4.355 4.234 0.121 RESID 226 (Y): CA 59.120 59.120 58.400 0.720 RESID 226 (Y): CB 38.207 38.207 36.598 1.609 RESID 226 (Y): H 7.897 7.897 7.934 -0.037 RESID 227 (Q): N 119.608 119.608 125.628 -6.020 RESID 227 (Q): HA 4.213 4.213 4.234 -0.021 RESID 227 (Q): CA 56.350 56.350 56.605 -0.255 RESID 227 (Q): CB 28.912 28.912 28.640 0.272 RESID 227 (Q): H 7.847 7.847 8.629 -0.782 RESID 228 (R): N 120.799 120.799 121.533 -0.734 RESID 228 (R): HA 4.244 4.244 3.829 0.415 RESID 228 (R): CA 56.793 56.793 56.690 0.103 RESID 228 (R): CB 30.731 30.731 29.516 1.215 RESID 228 (R): H 7.947 7.947 8.229 -0.282 RESID 229 (G): N 109.550 109.550 106.919 2.631 RESID 229 (G): CA 45.296 45.296 44.880 0.416 RESID 229 (G): H 8.244 8.244 8.310 -0.066 RESID 230 (S): N 115.760 115.760 115.321 0.439 RESID 230 (S): HA 4.471 4.471 4.261 0.210 RESID 230 (S): CA 58.249 58.249 58.495 -0.246 RESID 230 (S): CB 64.256 64.256 63.072 1.184 RESID 230 (S): H 8.117 8.117 8.446 -0.329 N HA C CA CB H RESID 122 (V): -1.747 0.138 ----- -0.328 0.923 -0.142 RESID 123 (G): 0.857 ----- ----- 0.530 ----- 0.203 RESID 124 (G): -0.870 ----- ----- 0.418 ----- -0.062 RESID 125 (L): 0.036 -0.149 ----- 0.619 -0.064 0.682 RESID 126 (G): -0.817 ----- ----- 1.152 ----- -0.570 RESID 127 (G): -1.748 ----- ----- 0.602 ----- 0.349 RESID 128 (Y): -1.681 -0.344 ----- 0.831 -1.013 -0.129 RESID 129 (M): 0.156 -0.297 ----- 0.305 -1.337 0.215 RESID 130 (L): -0.741 -0.472 ----- -0.285 -1.630 -0.412 RESID 131 (G): 2.024 ----- ----- -0.816 ----- 0.243 RESID 132 (S): -0.346 -0.195 ----- 0.771 -1.559 0.311 RESID 133 (A): 2.047 -0.781 ----- 2.007 -2.041 0.348 RESID 134 (M): -0.360 0.078 ----- -1.368 2.924 0.473 RESID 135 (S): -2.947 0.019 ----- -1.554 0.146 -0.262 RESID 136 (R): 8.083 ----- ----- 1.180 ----- 0.792 RESID 137 (P): ----- -0.096 ----- -0.712 0.551 ----- RESID 138 (I): -3.059 -0.603 ----- 1.998 -4.890 0.790 RESID 139 (I): 2.268 -0.372 ----- -1.325 -0.684 -2.233 RESID 140 (H): -3.778 0.120 ----- -1.560 -2.212 -0.153 RESID 141 (F): -0.781 -0.306 ----- 1.083 1.328 1.532 RESID 142 (G): 3.817 ----- ----- 0.633 ----- 1.019 RESID 143 (S): -4.398 -0.136 ----- 0.112 0.702 -1.130 RESID 144 (D): 1.385 -0.048 ----- 0.985 -0.605 0.010 RESID 145 (Y): -2.589 -0.012 ----- -0.525 -0.335 0.237 RESID 146 (E): 1.787 -0.476 ----- -0.304 1.091 -1.126 RESID 147 (D): -1.608 0.151 ----- 1.213 -1.037 0.553 RESID 148 (R): 0.705 -0.017 ----- 0.171 -0.296 -0.392 RESID 149 (Y): 1.091 -0.181 ----- 0.268 -0.223 -0.010 RESID 150 (Y): 1.550 -0.134 ----- 1.908 -0.311 0.823 RESID 151 (R): 0.349 0.336 ----- 0.720 -0.117 -0.014 RESID 152 (E): -0.973 0.011 ----- -0.480 0.421 -0.050 RESID 153 (N): -2.248 -0.053 ----- 0.282 2.507 0.266 RESID 154 (M): 2.116 -0.436 ----- 0.776 -0.881 0.222 RESID 155 (H): -0.570 -0.279 ----- -0.005 -2.149 0.849 RESID 156 (R): 1.249 -0.363 ----- 0.214 -0.506 -0.304 RESID 157 (Y): 1.492 0.349 ----- -1.816 -2.271 0.349 RESID 158 (P): ----- -0.341 ----- 1.426 -0.692 ----- RESID 159 (N): 1.105 -0.154 ----- -0.651 -1.325 -0.406 RESID 160 (Q): -2.454 -0.321 ----- 0.118 2.018 -0.309 RESID 161 (V): 1.166 0.790 ----- -0.783 -1.721 0.383 RESID 162 (Y): 3.899 -0.032 ----- 1.273 0.511 0.319 RESID 163 (Y): -4.138 ----- ----- -0.346 -0.546 -0.649 RESID 164 (R): 1.071 -0.301 ----- -0.140 -3.298 -1.382 RESID 165 (P): ----- -0.456 ----- -0.380 1.077 ----- RESID 166 (M): -3.746 ----- ----- ----- ----- 0.705 RESID 170 (S): ----- 0.460 ----- -0.127 2.546 ----- RESID 171 (N): ----- 0.113 ----- -1.140 0.210 ----- RESID 172 (Q): -1.900 ----- ----- 1.885 -0.308 -0.363 RESID 173 (N): -2.751 -0.210 ----- 0.604 -0.426 0.393 RESID 174 (N): 0.176 ----- ----- -0.342 ----- -0.433 RESID 175 (F): ----- ----- ----- -0.019 0.138 ----- RESID 176 (V): 1.108 0.062 ----- 1.650 1.282 1.089 RESID 177 (H): -1.150 0.071 ----- -0.831 -1.410 -0.097 RESID 178 (D): -2.791 0.154 ----- -0.772 0.524 -0.731 RESID 179 (C): 1.736 -0.102 ----- -3.612 14.767 0.529 RESID 180 (V): 4.088 0.027 ----- -1.334 0.372 1.595 RESID 181 (N): -2.512 -0.184 ----- 0.124 0.477 -0.880 RESID 182 (I): -0.545 -0.156 ----- -1.848 -0.109 0.084 RESID 183 (T): 0.813 -0.167 ----- 1.554 -0.218 0.123 RESID 184 (I): -1.084 -0.105 ----- 1.716 -0.178 -0.262 RESID 185 (K): 1.982 ----- ----- 0.072 0.126 -0.170 RESID 186 (Q): -0.938 0.017 ----- -0.964 0.032 -0.030 RESID 187 (H): -1.282 0.269 ----- -1.114 0.923 0.150 RESID 188 (T): -4.653 0.252 ----- -1.571 0.475 -0.236 RESID 189 (V): 0.849 0.128 ----- -1.284 1.279 -0.337 RESID 190 (T): -0.260 0.144 ----- -2.269 0.374 0.521 RESID 191 (T): 0.040 0.087 ----- -1.826 0.644 0.437 RESID 192 (T): -1.361 0.033 ----- -2.430 0.761 0.225 RESID 193 (T): -2.283 0.069 ----- -1.246 0.283 0.382 RESID 194 (K): 2.081 -0.056 ----- 0.674 -0.103 0.068 RESID 195 (G): 0.195 ----- ----- 0.016 ----- 0.341 RESID 196 (E): 0.185 -0.146 ----- -0.335 -0.458 -0.213 RESID 197 (N): -1.992 -0.062 ----- 0.153 1.254 -0.077 RESID 198 (F): -0.714 0.239 ----- 0.768 -0.970 1.087 RESID 199 (T): 2.708 -0.093 ----- -0.071 0.910 -0.192 RESID 200 (E): 0.488 -0.038 ----- -0.321 -0.510 0.184 RESID 201 (T): 1.663 -0.234 ----- 0.676 0.750 0.139 RESID 202 (D): -3.114 -0.211 ----- 0.135 0.928 -0.366 RESID 203 (V): -0.143 -0.396 ----- 2.132 0.207 0.501 RESID 204 (K): -0.806 -0.044 ----- 0.015 -0.198 -0.749 RESID 205 (M): -1.025 -0.072 ----- 2.162 0.648 -0.401 RESID 206 (M): 2.213 -0.362 ----- 1.191 1.515 0.891 RESID 207 (E): -2.002 -0.286 ----- 1.334 -1.280 0.194 RESID 208 (R): -1.771 0.036 ----- -0.296 0.021 -1.047 RESID 209 (M): 3.056 -0.328 ----- 0.291 -0.328 0.354 RESID 210 (V): 1.995 0.045 ----- 0.185 0.671 1.984 RESID 211 (E): 0.242 -0.288 ----- 1.238 -0.503 -0.238 RESID 212 (Q): -3.709 -0.049 ----- 0.158 -1.213 -0.885 RESID 213 (M): -0.233 0.073 ----- 0.085 -0.669 -0.437 RESID 214 (C): 1.164 0.193 ----- -3.247 16.411 1.365 RESID 215 (I): 4.252 -0.087 ----- 1.016 0.047 0.525 RESID 216 (T): 2.471 -0.058 ----- 0.493 1.328 -0.280 RESID 217 (Q): 2.095 -0.395 ----- -0.615 -0.323 0.466 RESID 218 (Y): 1.077 0.326 ----- 0.841 -0.649 0.877 RESID 219 (E): 1.968 -0.228 ----- 0.320 -0.638 0.481 RESID 220 (R): -0.335 -0.205 ----- -0.199 0.302 -0.409 RESID 221 (E): -0.214 -0.026 ----- -1.514 0.876 0.601 RESID 222 (S): 0.251 -0.264 ----- -0.374 -0.283 0.944 RESID 223 (Q): -0.004 -0.169 ----- -0.044 -0.138 -0.294 RESID 224 (A): -1.268 0.032 ----- 0.395 -0.066 -0.719 RESID 225 (Y): -0.571 -0.091 ----- 0.258 -0.384 0.408 RESID 226 (Y): -0.652 0.121 ----- 0.720 1.609 -0.037 RESID 227 (Q): -6.020 -0.021 ----- -0.255 0.272 -0.782 RESID 228 (R): -0.734 0.415 ----- 0.103 1.215 -0.282 RESID 229 (G): 2.631 ----- ----- 0.416 ----- -0.066 RESID 230 (S): 0.439 0.210 ----- -0.246 1.184 -0.329 DATA CS_STAT_INFO N RMS: 2.200 ppm Count: 101 Average Difference: 0.123 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 108 Average Difference: 0.074 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 106 Average Difference: -0.015 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 2.542 ppm Count: 96 Average Difference: -0.283 +/- 2.539 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 101 Average Difference: -0.073 +/- 0.647 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 123.024 -3.400 RESID 121 (V): HA 4.111 4.111 4.349 -0.238 RESID 121 (V): CA 62.163 62.163 62.164 -0.001 RESID 121 (V): CB 32.473 32.473 31.762 0.711 RESID 121 (V): H 8.091 8.091 8.044 0.047 RESID 122 (V): N 124.582 124.582 123.246 1.336 RESID 122 (V): HA 4.070 4.070 4.564 -0.494 RESID 122 (V): CA 62.427 62.427 61.790 0.637 RESID 122 (V): CB 32.655 32.655 33.106 -0.451 RESID 122 (V): H 8.224 8.224 8.403 -0.179 RESID 123 (G): N 113.420 113.420 110.709 2.711 RESID 123 (G): CA 45.376 45.376 45.658 -0.282 RESID 123 (G): H 8.528 8.528 8.553 -0.025 RESID 124 (G): N 108.438 108.438 108.596 -0.158 RESID 124 (G): CA 45.342 45.342 44.797 0.545 RESID 124 (G): H 8.228 8.228 8.099 0.129 RESID 125 (L): N 121.917 121.917 119.515 2.402 RESID 125 (L): HA 4.344 4.344 4.709 -0.365 RESID 125 (L): CA 54.900 54.900 53.954 0.946 RESID 125 (L): CB 42.609 42.609 43.956 -1.347 RESID 125 (L): H 8.171 8.171 7.454 0.717 RESID 126 (G): N 109.965 109.965 109.028 0.937 RESID 126 (G): CA 46.197 46.197 45.578 0.619 RESID 126 (G): H 8.468 8.468 8.431 0.037 RESID 127 (G): N 108.830 108.830 107.706 1.124 RESID 127 (G): CA 45.163 45.163 44.770 0.393 RESID 127 (G): H 8.282 8.282 7.356 0.926 RESID 128 (Y): N 117.667 117.667 120.648 -2.981 RESID 128 (Y): HA 4.468 4.468 4.682 -0.214 RESID 128 (Y): CA 58.046 58.046 56.394 1.652 RESID 128 (Y): CB 40.257 40.257 40.700 -0.443 RESID 128 (Y): H 7.700 7.700 7.775 -0.075 RESID 129 (M): N 120.799 120.799 121.552 -0.753 RESID 129 (M): HA 4.501 4.501 4.718 -0.217 RESID 129 (M): CA 53.699 53.699 53.599 0.100 RESID 129 (M): CB 34.459 34.459 35.506 -1.047 RESID 129 (M): H 8.984 8.984 9.068 -0.084 RESID 130 (L): N 121.559 121.559 127.216 -5.657 RESID 130 (L): HA 4.460 4.460 4.887 -0.427 RESID 130 (L): CA 53.104 53.104 53.669 -0.565 RESID 130 (L): CB 43.706 43.706 43.568 0.138 RESID 130 (L): H 8.037 8.037 8.476 -0.439 RESID 131 (G): N 114.981 114.981 115.126 -0.145 RESID 131 (G): CA 44.810 44.810 44.424 0.386 RESID 131 (G): H 9.293 9.293 8.950 0.343 RESID 132 (S): N 113.682 113.682 115.412 -1.730 RESID 132 (S): HA 4.391 4.391 4.460 -0.069 RESID 132 (S): CA 58.520 58.520 58.228 0.292 RESID 132 (S): CB 64.166 64.166 63.941 0.225 RESID 132 (S): H 8.348 8.348 8.325 0.023 RESID 133 (A): N 125.770 125.770 123.378 2.392 RESID 133 (A): HA 4.384 4.384 4.700 -0.316 RESID 133 (A): CA 52.931 52.931 50.871 2.059 RESID 133 (A): CB 18.465 18.465 20.666 -2.201 RESID 133 (A): H 8.755 8.755 8.328 0.427 RESID 134 (M): N 120.750 120.750 118.042 2.708 RESID 134 (M): HA 4.734 4.734 4.830 -0.096 RESID 134 (M): CA 53.845 53.845 53.720 0.125 RESID 134 (M): CB 37.222 37.222 35.868 1.354 RESID 134 (M): H 8.676 8.676 8.274 0.402 RESID 135 (S): N 116.137 116.137 120.508 -4.371 RESID 135 (S): HA 4.309 4.309 4.324 -0.015 RESID 135 (S): CA 59.074 59.074 60.528 -1.454 RESID 135 (S): CB 63.575 63.575 63.426 0.149 RESID 135 (S): H 8.416 8.416 8.578 -0.162 RESID 136 (R): N 126.711 126.711 120.356 6.355 RESID 136 (R): CA 54.895 54.895 53.998 0.897 RESID 136 (R): H 8.580 8.580 7.881 0.699 RESID 137 (P): HA 4.413 4.413 4.569 -0.156 RESID 137 (P): CA 62.145 62.145 62.773 -0.628 RESID 137 (P): CB 32.271 32.271 32.260 0.011 RESID 138 (I): N 122.330 122.330 124.638 -2.308 RESID 138 (I): HA 4.139 4.139 4.674 -0.535 RESID 138 (I): CA 60.892 60.892 58.924 1.968 RESID 138 (I): CB 36.300 36.300 41.437 -5.137 RESID 138 (I): H 8.670 8.670 8.271 0.399 RESID 139 (I): N 126.938 126.938 125.775 1.163 RESID 139 (I): HA 3.890 3.890 4.129 -0.239 RESID 139 (I): CA 58.520 58.520 59.567 -1.047 RESID 139 (I): CB 38.829 38.829 39.274 -0.445 RESID 139 (I): H 6.219 6.219 8.296 -2.077 RESID 140 (H): N 121.930 121.930 125.743 -3.813 RESID 140 (H): HA 4.935 4.935 4.820 0.115 RESID 140 (H): CA 54.082 54.082 55.673 -1.591 RESID 140 (H): CB 29.585 29.585 31.808 -2.223 RESID 140 (H): H 8.180 8.180 8.427 -0.247 RESID 141 (F): N 124.229 124.229 124.381 -0.152 RESID 141 (F): HA 4.302 4.302 4.365 -0.063 RESID 141 (F): CA 59.367 59.367 59.890 -0.523 RESID 141 (F): CB 41.594 41.594 39.731 1.863 RESID 141 (F): H 10.365 10.365 8.837 1.528 RESID 142 (G): N 108.824 108.824 102.326 6.498 RESID 142 (G): CA 45.714 45.714 45.558 0.156 RESID 142 (G): H 8.965 8.965 8.921 0.044 RESID 143 (S): N 111.850 111.850 115.771 -3.921 RESID 143 (S): HA 4.770 4.770 4.877 -0.107 RESID 143 (S): CA 56.657 56.657 56.654 0.003 RESID 143 (S): CB 66.165 66.165 66.264 -0.099 RESID 143 (S): H 7.257 7.257 8.480 -1.223 RESID 144 (D): N 124.733 124.733 121.131 3.602 RESID 144 (D): HA 4.470 4.470 4.313 0.157 RESID 144 (D): CA 57.549 57.549 57.384 0.165 RESID 144 (D): CB 40.505 40.505 40.564 -0.059 RESID 144 (D): H 9.003 9.003 8.884 0.119 RESID 145 (Y): N 118.819 118.819 120.267 -1.448 RESID 145 (Y): HA 4.168 4.168 4.045 0.123 RESID 145 (Y): CA 61.468 61.468 61.885 -0.416 RESID 145 (Y): CB 37.912 37.912 38.425 -0.513 RESID 145 (Y): H 8.534 8.534 8.170 0.364 RESID 146 (E): N 119.247 119.247 117.212 2.035 RESID 146 (E): HA 3.565 3.565 3.768 -0.203 RESID 146 (E): CA 59.808 59.808 59.980 -0.172 RESID 146 (E): CB 30.059 30.059 28.928 1.131 RESID 146 (E): H 7.675 7.675 8.570 -0.895 RESID 147 (D): N 119.643 119.643 120.743 -1.100 RESID 147 (D): HA 4.646 4.646 4.686 -0.040 RESID 147 (D): CA 58.503 58.503 57.163 1.339 RESID 147 (D): CB 40.171 40.171 41.065 -0.894 RESID 147 (D): H 8.200 8.200 7.318 0.882 RESID 148 (R): N 120.244 120.244 119.826 0.418 RESID 148 (R): HA 4.000 4.000 4.069 -0.069 RESID 148 (R): CA 59.636 59.636 59.492 0.144 RESID 148 (R): CB 30.059 30.059 30.370 -0.312 RESID 148 (R): H 8.178 8.178 8.249 -0.071 RESID 149 (Y): N 121.408 121.408 120.680 0.728 RESID 149 (Y): HA 3.803 3.803 4.054 -0.252 RESID 149 (Y): CA 62.247 62.247 61.538 0.709 RESID 149 (Y): CB 38.118 38.118 38.254 -0.136 RESID 149 (Y): H 8.283 8.283 8.492 -0.209 RESID 150 (Y): N 120.797 120.797 119.252 1.545 RESID 150 (Y): HA 4.068 4.068 4.323 -0.255 RESID 150 (Y): CA 63.117 63.117 61.495 1.622 RESID 150 (Y): CB 38.257 38.257 38.744 -0.487 RESID 150 (Y): H 8.948 8.948 8.373 0.575 RESID 151 (R): N 118.057 118.057 117.460 0.597 RESID 151 (R): HA 3.909 3.909 3.832 0.077 RESID 151 (R): CA 60.050 60.050 59.008 1.042 RESID 151 (R): CB 29.901 29.901 30.186 -0.285 RESID 151 (R): H 7.976 7.976 7.781 0.195 RESID 152 (E): N 116.916 116.916 117.376 -0.460 RESID 152 (E): HA 4.049 4.049 4.033 0.016 RESID 152 (E): CA 58.125 58.125 58.571 -0.446 RESID 152 (E): CB 29.743 29.743 29.412 0.331 RESID 152 (E): H 8.162 8.162 8.035 0.127 RESID 153 (N): N 114.867 114.867 116.229 -1.362 RESID 153 (N): HA 4.231 4.231 4.545 -0.314 RESID 153 (N): CA 54.800 54.800 53.890 0.910 RESID 153 (N): CB 41.041 41.041 39.398 1.643 RESID 153 (N): H 7.602 7.602 7.355 0.247 RESID 154 (M): N 119.633 119.633 118.038 1.595 RESID 154 (M): HA 3.339 3.339 3.727 -0.388 RESID 154 (M): CA 59.333 59.333 58.946 0.387 RESID 154 (M): CB 30.533 30.533 31.681 -1.148 RESID 154 (M): H 8.105 8.105 7.611 0.494 RESID 155 (H): N 115.385 115.385 116.892 -1.507 RESID 155 (H): HA 4.088 4.088 4.417 -0.329 RESID 155 (H): CA 57.809 57.809 57.694 0.114 RESID 155 (H): CB 27.373 27.373 29.895 -2.522 RESID 155 (H): H 8.026 8.026 8.002 0.024 RESID 156 (R): N 118.115 118.115 116.602 1.513 RESID 156 (R): HA 4.094 4.094 4.560 -0.466 RESID 156 (R): CA 56.183 56.183 54.860 1.323 RESID 156 (R): CB 30.770 30.770 31.391 -0.621 RESID 156 (R): H 7.540 7.540 7.821 -0.281 RESID 157 (Y): N 121.930 121.930 120.120 1.810 RESID 157 (Y): HA 4.922 4.922 4.570 0.352 RESID 157 (Y): CA 52.388 52.388 54.330 -1.942 RESID 157 (Y): CB 35.150 35.150 37.285 -2.135 RESID 157 (Y): H 7.513 7.513 7.064 0.449 RESID 158 (P): HA 4.315 4.315 4.511 -0.196 RESID 158 (P): CA 63.737 63.737 62.987 0.750 RESID 158 (P): CB 32.388 32.388 32.186 0.202 RESID 159 (N): N 114.595 114.595 121.082 -6.487 RESID 159 (N): HA 4.655 4.655 4.402 0.253 RESID 159 (N): CA 51.711 51.711 54.793 -3.082 RESID 159 (N): CB 38.355 38.355 39.357 -1.002 RESID 159 (N): H 8.330 8.330 8.742 -0.412 RESID 160 (Q): N 113.853 113.853 114.635 -0.782 RESID 160 (Q): HA 4.479 4.479 4.676 -0.197 RESID 160 (Q): CA 54.184 54.184 53.910 0.274 RESID 160 (Q): CB 34.167 34.167 33.020 1.147 RESID 160 (Q): H 7.193 7.193 7.397 -0.204 RESID 161 (V): N 113.073 113.073 113.630 -0.557 RESID 161 (V): HA 4.872 4.872 4.527 0.345 RESID 161 (V): CA 58.974 58.974 58.921 0.053 RESID 161 (V): CB 33.405 33.405 34.990 -1.585 RESID 161 (V): H 8.483 8.483 8.385 0.098 RESID 162 (Y): N 121.506 121.506 117.446 4.060 RESID 162 (Y): HA 5.497 5.497 5.601 -0.104 RESID 162 (Y): CA 57.041 57.041 55.874 1.167 RESID 162 (Y): CB 42.147 42.147 41.091 1.056 RESID 162 (Y): H 8.442 8.442 7.924 0.518 RESID 163 (Y): N 111.147 111.147 116.366 -5.219 RESID 163 (Y): CA 56.213 56.213 56.188 0.025 RESID 163 (Y): CB 40.270 40.270 40.221 0.049 RESID 163 (Y): H 8.533 8.533 9.171 -0.638 RESID 164 (R): N 121.055 121.055 119.892 1.163 RESID 164 (R): HA 4.592 4.592 4.941 -0.349 RESID 164 (R): CA 53.140 53.140 53.166 -0.026 RESID 164 (R): CB 29.971 29.971 31.545 -1.574 RESID 164 (R): H 7.999 7.999 9.133 -1.134 RESID 165 (P): HA 4.490 4.490 4.681 -0.191 RESID 165 (P): CA 63.264 63.264 63.069 0.195 RESID 165 (P): CB 32.587 32.587 32.252 0.335 RESID 166 (M): N 120.703 120.703 120.320 0.383 RESID 166 (M): H 8.846 8.846 8.279 0.567 RESID 170 (S): HA 4.557 4.557 4.444 0.113 RESID 170 (S): CA 59.140 59.140 59.080 0.060 RESID 170 (S): CB 64.140 64.140 62.760 1.380 RESID 171 (N): HA 4.751 4.751 4.922 -0.171 RESID 171 (N): CA 52.388 52.388 52.850 -0.462 RESID 171 (N): CB 39.935 39.935 41.086 -1.151 RESID 172 (Q): N 120.384 120.384 120.249 0.135 RESID 172 (Q): CA 59.367 59.367 56.880 2.487 RESID 172 (Q): CB 29.065 29.065 29.769 -0.704 RESID 172 (Q): H 8.644 8.644 8.774 -0.130 RESID 173 (N): N 116.790 116.790 120.435 -3.645 RESID 173 (N): HA 4.222 4.222 4.429 -0.207 RESID 173 (N): CA 56.650 56.650 56.078 0.572 RESID 173 (N): CB 37.912 37.912 38.206 -0.294 RESID 173 (N): H 8.343 8.343 8.151 0.192 RESID 174 (N): N 118.443 118.443 118.262 0.181 RESID 174 (N): CA 56.013 56.013 56.127 -0.114 RESID 174 (N): H 8.573 8.573 9.121 -0.548 RESID 175 (F): CA 60.988 60.988 61.272 -0.284 RESID 175 (F): CB 39.335 39.335 39.033 0.302 RESID 176 (V): N 120.397 120.397 119.116 1.281 RESID 176 (V): HA 3.482 3.482 3.448 0.034 RESID 176 (V): CA 67.760 67.760 66.714 1.046 RESID 176 (V): CB 32.042 32.042 31.326 0.716 RESID 176 (V): H 8.872 8.872 7.642 1.230 RESID 177 (H): N 116.896 116.896 117.443 -0.547 RESID 177 (H): HA 4.267 4.267 4.262 0.005 RESID 177 (H): CA 59.401 59.401 59.799 -0.398 RESID 177 (H): CB 28.400 28.400 30.019 -1.619 RESID 177 (H): H 8.325 8.325 7.535 0.790 RESID 178 (D): N 118.617 118.617 121.093 -2.476 RESID 178 (D): HA 4.507 4.507 4.326 0.181 RESID 178 (D): CA 57.373 57.373 57.833 -0.460 RESID 178 (D): CB 41.219 41.219 40.725 0.494 RESID 178 (D): H 7.690 7.690 8.117 -0.427 RESID 179 (C): N 119.193 119.193 117.008 2.185 RESID 179 (C): HA 4.714 4.714 4.453 0.261 RESID 179 (C): CA 58.690 58.690 62.038 -3.349 RESID 179 (C): CB 40.804 40.804 25.836 14.968 RESID 179 (C): H 8.014 8.014 7.433 0.581 RESID 180 (V): N 124.999 124.999 120.830 4.169 RESID 180 (V): HA 3.616 3.616 3.476 0.140 RESID 180 (V): CA 66.078 66.078 66.831 -0.753 RESID 180 (V): CB 31.912 31.912 31.364 0.548 RESID 180 (V): H 9.061 9.061 7.324 1.737 RESID 181 (N): N 116.182 116.182 118.710 -2.528 RESID 181 (N): HA 4.280 4.280 4.441 -0.161 RESID 181 (N): CA 56.556 56.556 56.398 0.158 RESID 181 (N): CB 38.908 38.908 38.328 0.580 RESID 181 (N): H 7.596 7.596 8.397 -0.801 RESID 182 (I): N 118.815 118.815 119.074 -0.259 RESID 182 (I): HA 3.714 3.714 3.652 0.062 RESID 182 (I): CA 62.304 62.304 64.471 -2.167 RESID 182 (I): CB 36.703 36.703 36.661 0.042 RESID 182 (I): H 8.678 8.678 8.376 0.302 RESID 183 (T): N 118.111 118.111 116.951 1.160 RESID 183 (T): HA 4.023 4.023 4.136 -0.113 RESID 183 (T): CA 68.647 68.647 67.236 1.411 RESID 183 (T): CB 68.680 68.680 68.630 0.049 RESID 183 (T): H 8.106 8.106 7.668 0.438 RESID 184 (I): N 120.492 120.492 121.793 -1.301 RESID 184 (I): HA 3.664 3.664 3.812 -0.148 RESID 184 (I): CA 65.418 65.418 63.726 1.692 RESID 184 (I): CB 36.531 36.531 36.506 0.025 RESID 184 (I): H 8.430 8.430 8.505 -0.075 RESID 185 (K): N 123.000 123.000 121.626 1.374 RESID 185 (K): CA 60.147 60.147 59.266 0.881 RESID 185 (K): CB 32.429 32.429 31.939 0.490 RESID 185 (K): H 8.008 8.008 8.380 -0.372 RESID 186 (Q): N 116.514 116.514 118.995 -2.481 RESID 186 (Q): HA 3.995 3.995 3.896 0.099 RESID 186 (Q): CA 57.741 57.741 58.938 -1.197 RESID 186 (Q): CB 28.187 28.187 28.310 -0.123 RESID 186 (Q): H 8.353 8.353 8.162 0.191 RESID 187 (H): N 117.714 117.714 118.664 -0.950 RESID 187 (H): HA 4.593 4.593 4.194 0.399 RESID 187 (H): CA 58.904 58.904 59.868 -0.964 RESID 187 (H): CB 31.026 31.026 30.082 0.944 RESID 187 (H): H 8.131 8.131 8.117 0.014 RESID 188 (T): N 112.803 112.803 113.655 -0.852 RESID 188 (T): HA 4.179 4.179 3.754 0.425 RESID 188 (T): CA 65.160 65.160 66.280 -1.120 RESID 188 (T): CB 69.167 69.167 68.689 0.478 RESID 188 (T): H 8.208 8.208 7.929 0.279 RESID 189 (V): N 122.231 122.231 122.575 -0.344 RESID 189 (V): HA 3.983 3.983 3.790 0.193 RESID 189 (V): CA 65.189 65.189 65.961 -0.772 RESID 189 (V): CB 31.981 31.981 30.826 1.155 RESID 189 (V): H 7.961 7.961 7.741 0.220 RESID 190 (T): N 115.336 115.336 116.223 -0.887 RESID 190 (T): HA 4.206 4.206 4.073 0.133 RESID 190 (T): CA 64.314 64.314 66.437 -2.123 RESID 190 (T): CB 69.159 69.159 68.526 0.633 RESID 190 (T): H 8.064 8.064 7.916 0.148 RESID 191 (T): N 114.576 114.576 115.514 -0.938 RESID 191 (T): HA 4.170 4.170 4.103 0.067 RESID 191 (T): CA 64.189 64.189 64.137 0.052 RESID 191 (T): CB 69.009 69.009 68.286 0.723 RESID 191 (T): H 7.996 7.996 7.878 0.118 RESID 192 (T): N 116.916 116.916 117.655 -0.739 RESID 192 (T): HA 4.359 4.359 4.157 0.202 RESID 192 (T): CA 64.201 64.201 66.422 -2.221 RESID 192 (T): CB 69.159 69.159 68.578 0.581 RESID 192 (T): H 8.139 8.139 7.531 0.608 RESID 193 (T): N 115.788 115.788 118.028 -2.240 RESID 193 (T): HA 4.217 4.217 4.077 0.140 RESID 193 (T): CA 63.839 63.839 65.293 -1.454 RESID 193 (T): CB 69.002 69.002 68.754 0.248 RESID 193 (T): H 7.843 7.843 7.503 0.340 RESID 194 (K): N 120.872 120.872 120.428 0.444 RESID 194 (K): HA 4.339 4.339 4.416 -0.077 RESID 194 (K): CA 56.454 56.454 55.332 1.122 RESID 194 (K): CB 32.636 32.636 32.972 -0.336 RESID 194 (K): H 7.739 7.739 7.347 0.392 RESID 195 (G): N 108.815 108.815 109.518 -0.703 RESID 195 (G): CA 45.511 45.511 45.489 0.022 RESID 195 (G): H 8.041 8.041 7.823 0.218 RESID 196 (E): N 120.018 120.018 116.290 3.728 RESID 196 (E): HA 4.209 4.209 3.995 0.214 RESID 196 (E): CA 55.742 55.742 57.182 -1.440 RESID 196 (E): CB 30.673 30.673 29.505 1.168 RESID 196 (E): H 7.605 7.605 8.167 -0.562 RESID 197 (N): N 119.624 119.624 122.078 -2.454 RESID 197 (N): HA 4.621 4.621 5.013 -0.392 RESID 197 (N): CA 52.828 52.828 53.856 -1.028 RESID 197 (N): CB 40.491 40.491 39.739 0.752 RESID 197 (N): H 8.389 8.389 8.809 -0.420 RESID 198 (F): N 121.886 121.886 116.387 5.499 RESID 198 (F): HA 5.266 5.266 5.031 0.235 RESID 198 (F): CA 56.827 56.827 55.946 0.881 RESID 198 (F): CB 40.098 40.098 39.980 0.118 RESID 198 (F): H 8.604 8.604 7.988 0.616 RESID 199 (T): N 116.137 116.137 112.876 3.261 RESID 199 (T): HA 4.604 4.604 4.625 -0.021 RESID 199 (T): CA 60.455 60.455 59.675 0.780 RESID 199 (T): CB 72.222 72.222 71.078 1.144 RESID 199 (T): H 9.532 9.532 9.151 0.381 RESID 200 (E): N 119.964 119.964 119.661 0.303 RESID 200 (E): HA 4.051 4.051 3.972 0.079 RESID 200 (E): CA 59.877 59.877 60.408 -0.531 RESID 200 (E): CB 28.787 28.787 29.195 -0.408 RESID 200 (E): H 9.094 9.094 8.950 0.144 RESID 201 (T): N 116.175 116.175 115.473 0.702 RESID 201 (T): HA 3.777 3.777 4.014 -0.237 RESID 201 (T): CA 66.979 66.979 66.529 0.450 RESID 201 (T): CB 68.609 68.609 67.889 0.720 RESID 201 (T): H 7.908 7.908 8.064 -0.156 RESID 202 (D): N 119.979 119.979 123.047 -3.068 RESID 202 (D): HA 4.606 4.606 4.732 -0.126 RESID 202 (D): CA 58.057 58.057 58.372 -0.315 RESID 202 (D): CB 41.747 41.747 40.980 0.767 RESID 202 (D): H 7.440 7.440 7.972 -0.532 RESID 203 (V): N 119.217 119.217 120.102 -0.885 RESID 203 (V): HA 3.235 3.235 3.695 -0.460 RESID 203 (V): CA 67.951 67.951 66.704 1.247 RESID 203 (V): CB 31.269 31.269 31.463 -0.194 RESID 203 (V): H 8.181 8.181 7.912 0.269 RESID 204 (K): N 119.368 119.368 119.581 -0.213 RESID 204 (K): HA 4.053 4.053 4.053 0.000 RESID 204 (K): CA 59.526 59.526 59.181 0.345 RESID 204 (K): CB 32.165 32.165 32.122 0.043 RESID 204 (K): H 7.766 7.766 7.612 0.154 RESID 205 (M): N 118.449 118.449 119.094 -0.645 RESID 205 (M): HA 4.212 4.212 4.290 -0.078 RESID 205 (M): CA 59.932 59.932 58.081 1.851 RESID 205 (M): CB 33.078 33.078 32.192 0.886 RESID 205 (M): H 8.208 8.208 8.729 -0.521 RESID 206 (M): N 118.457 118.457 115.169 3.288 RESID 206 (M): HA 3.628 3.628 3.934 -0.306 RESID 206 (M): CA 60.147 60.147 58.465 1.682 RESID 206 (M): CB 32.777 32.777 31.281 1.496 RESID 206 (M): H 8.731 8.731 8.142 0.589 RESID 207 (E): N 119.394 119.394 121.646 -2.252 RESID 207 (E): HA 3.672 3.672 3.952 -0.280 RESID 207 (E): CA 60.742 60.742 59.352 1.390 RESID 207 (E): CB 28.448 28.448 29.726 -1.278 RESID 207 (E): H 8.650 8.650 8.227 0.423 RESID 208 (R): N 117.131 117.131 119.349 -2.218 RESID 208 (R): HA 4.163 4.163 4.116 0.047 RESID 208 (R): CA 58.283 58.283 58.365 -0.082 RESID 208 (R): CB 30.101 30.101 30.098 0.003 RESID 208 (R): H 7.205 7.205 8.276 -1.071 RESID 209 (M): N 120.120 120.120 117.107 3.013 RESID 209 (M): HA 3.852 3.852 4.433 -0.581 RESID 209 (M): CA 59.571 59.571 58.840 0.731 RESID 209 (M): CB 32.042 32.042 32.394 -0.352 RESID 209 (M): H 8.377 8.377 8.037 0.340 RESID 210 (V): N 119.588 119.588 120.064 -0.476 RESID 210 (V): HA 3.687 3.687 3.604 0.083 RESID 210 (V): CA 66.016 66.016 66.245 -0.229 RESID 210 (V): CB 31.497 31.497 30.477 1.020 RESID 210 (V): H 9.566 9.566 7.555 2.011 RESID 211 (E): N 121.174 121.174 120.406 0.768 RESID 211 (E): HA 3.566 3.566 3.745 -0.179 RESID 211 (E): CA 61.072 61.072 59.580 1.492 RESID 211 (E): CB 28.921 28.921 29.242 -0.321 RESID 211 (E): H 7.856 7.856 7.746 0.110 RESID 212 (Q): N 114.809 114.809 118.608 -3.799 RESID 212 (Q): HA 3.964 3.964 3.918 0.046 RESID 212 (Q): CA 58.927 58.927 58.940 -0.013 RESID 212 (Q): CB 27.583 27.583 28.668 -1.085 RESID 212 (Q): H 7.004 7.004 7.936 -0.932 RESID 213 (M): N 119.613 119.613 118.834 0.779 RESID 213 (M): HA 4.146 4.146 4.095 0.051 RESID 213 (M): CA 59.842 59.842 58.167 1.675 RESID 213 (M): CB 31.911 31.911 31.261 0.650 RESID 213 (M): H 8.015 8.015 7.925 0.090 RESID 214 (C): N 119.258 119.258 117.831 1.427 RESID 214 (C): HA 4.259 4.259 4.086 0.173 RESID 214 (C): CA 60.011 60.011 62.941 -2.930 RESID 214 (C): CB 42.063 42.063 25.606 16.457 RESID 214 (C): H 9.279 9.279 7.668 1.611 RESID 215 (I): N 123.891 123.891 121.076 2.815 RESID 215 (I): HA 3.546 3.546 3.628 -0.082 RESID 215 (I): CA 66.428 66.428 65.598 0.830 RESID 215 (I): CB 37.814 37.814 37.565 0.249 RESID 215 (I): H 8.195 8.195 7.822 0.373 RESID 216 (T): N 118.815 118.815 116.633 2.182 RESID 216 (T): HA 3.918 3.918 3.905 0.013 RESID 216 (T): CA 67.400 67.400 66.881 0.519 RESID 216 (T): CB 69.608 69.608 68.643 0.965 RESID 216 (T): H 8.091 8.091 8.464 -0.373 RESID 217 (Q): N 122.330 122.330 121.810 0.520 RESID 217 (Q): HA 3.625 3.625 4.052 -0.427 RESID 217 (Q): CA 58.622 58.622 58.635 -0.013 RESID 217 (Q): CB 28.134 28.134 28.027 0.107 RESID 217 (Q): H 8.742 8.742 8.629 0.113 RESID 218 (Y): N 121.548 121.548 121.265 0.283 RESID 218 (Y): HA 4.532 4.532 4.238 0.294 RESID 218 (Y): CA 61.976 61.976 61.020 0.956 RESID 218 (Y): CB 37.912 37.912 38.410 -0.498 RESID 218 (Y): H 8.565 8.565 7.925 0.640 RESID 219 (E): N 120.789 120.789 118.230 2.559 RESID 219 (E): HA 3.746 3.746 3.982 -0.236 RESID 219 (E): CA 59.356 59.356 58.944 0.411 RESID 219 (E): CB 28.324 28.324 29.129 -0.805 RESID 219 (E): H 8.273 8.273 8.030 0.243 RESID 220 (R): N 119.196 119.196 120.448 -1.252 RESID 220 (R): HA 3.960 3.960 3.978 -0.018 RESID 220 (R): CA 59.266 59.266 60.016 -0.750 RESID 220 (R): CB 30.337 30.337 30.202 0.135 RESID 220 (R): H 7.953 7.953 8.624 -0.671 RESID 221 (E): N 118.869 118.869 118.323 0.546 RESID 221 (E): HA 4.008 4.008 4.061 -0.053 RESID 221 (E): CA 57.967 57.967 58.889 -0.922 RESID 221 (E): CB 29.708 29.708 29.194 0.514 RESID 221 (E): H 8.319 8.319 8.133 0.186 RESID 222 (S): N 115.760 115.760 114.876 0.884 RESID 222 (S): HA 3.902 3.902 4.168 -0.266 RESID 222 (S): CA 61.231 61.231 60.919 0.312 RESID 222 (S): CB 62.761 62.761 63.154 -0.393 RESID 222 (S): H 8.364 8.364 7.438 0.926 RESID 223 (Q): N 120.369 120.369 119.306 1.063 RESID 223 (Q): HA 4.099 4.099 4.371 -0.272 RESID 223 (Q): CA 58.114 58.114 58.041 0.073 RESID 223 (Q): CB 28.370 28.370 28.966 -0.596 RESID 223 (Q): H 7.604 7.604 8.324 -0.720 RESID 224 (A): N 120.824 120.824 122.093 -1.269 RESID 224 (A): HA 4.152 4.152 4.136 0.016 RESID 224 (A): CA 54.154 54.154 53.819 0.335 RESID 224 (A): CB 18.645 18.645 18.266 0.379 RESID 224 (A): H 7.505 7.505 8.223 -0.718 RESID 225 (Y): N 119.164 119.164 116.604 2.560 RESID 225 (Y): HA 4.172 4.172 4.137 0.035 RESID 225 (Y): CA 60.252 60.252 60.140 0.112 RESID 225 (Y): CB 38.994 38.994 38.614 0.380 RESID 225 (Y): H 7.990 7.990 7.423 0.567 RESID 226 (Y): N 118.218 118.218 119.697 -1.479 RESID 226 (Y): HA 4.355 4.355 4.538 -0.183 RESID 226 (Y): CA 59.120 59.120 56.308 2.812 RESID 226 (Y): CB 38.207 38.207 37.635 0.572 RESID 226 (Y): H 7.897 7.897 7.536 0.361 RESID 227 (Q): N 119.608 119.608 123.274 -3.666 RESID 227 (Q): HA 4.213 4.213 4.337 -0.124 RESID 227 (Q): CA 56.350 56.350 55.928 0.422 RESID 227 (Q): CB 28.912 28.912 29.003 -0.091 RESID 227 (Q): H 7.847 7.847 8.315 -0.468 RESID 228 (R): N 120.799 120.799 123.840 -3.041 RESID 228 (R): HA 4.244 4.244 4.562 -0.318 RESID 228 (R): CA 56.793 56.793 55.817 0.976 RESID 228 (R): CB 30.731 30.731 30.649 0.082 RESID 228 (R): H 7.947 7.947 8.545 -0.598 RESID 229 (G): N 109.550 109.550 113.251 -3.701 RESID 229 (G): CA 45.296 45.296 44.752 0.544 RESID 229 (G): H 8.244 8.244 8.532 -0.288 RESID 230 (S): N 115.760 115.760 116.178 -0.418 RESID 230 (S): HA 4.471 4.471 4.567 -0.096 RESID 230 (S): CA 58.249 58.249 59.199 -0.950 RESID 230 (S): CB 64.256 64.256 63.967 0.289 RESID 230 (S): H 8.117 8.117 8.475 -0.358 N HA C CA CB H RESID 122 (V): 1.336 -0.494 ----- 0.637 -0.451 -0.179 RESID 123 (G): 2.711 ----- ----- -0.282 ----- -0.025 RESID 124 (G): -0.158 ----- ----- 0.545 ----- 0.129 RESID 125 (L): 2.402 -0.365 ----- 0.946 -1.347 0.717 RESID 126 (G): 0.937 ----- ----- 0.619 ----- 0.037 RESID 127 (G): 1.124 ----- ----- 0.393 ----- 0.926 RESID 128 (Y): -2.981 -0.214 ----- 1.652 -0.443 -0.075 RESID 129 (M): -0.753 -0.217 ----- 0.100 -1.047 -0.084 RESID 130 (L): -5.657 -0.427 ----- -0.565 0.138 -0.439 RESID 131 (G): -0.145 ----- ----- 0.386 ----- 0.343 RESID 132 (S): -1.730 -0.069 ----- 0.292 0.225 0.023 RESID 133 (A): 2.392 -0.316 ----- 2.059 -2.201 0.427 RESID 134 (M): 2.708 -0.096 ----- 0.125 1.354 0.402 RESID 135 (S): -4.371 -0.015 ----- -1.454 0.149 -0.162 RESID 136 (R): 6.355 ----- ----- 0.897 ----- 0.699 RESID 137 (P): ----- -0.156 ----- -0.628 0.011 ----- RESID 138 (I): -2.308 -0.535 ----- 1.968 -5.137 0.399 RESID 139 (I): 1.163 -0.239 ----- -1.047 -0.445 -2.077 RESID 140 (H): -3.813 0.115 ----- -1.591 -2.223 -0.247 RESID 141 (F): -0.152 -0.063 ----- -0.523 1.863 1.528 RESID 142 (G): 6.498 ----- ----- 0.156 ----- 0.044 RESID 143 (S): -3.921 -0.107 ----- 0.003 -0.099 -1.223 RESID 144 (D): 3.602 0.157 ----- 0.165 -0.059 0.119 RESID 145 (Y): -1.448 0.123 ----- -0.416 -0.513 0.364 RESID 146 (E): 2.035 -0.203 ----- -0.172 1.131 -0.895 RESID 147 (D): -1.100 -0.040 ----- 1.339 -0.894 0.882 RESID 148 (R): 0.418 -0.069 ----- 0.144 -0.312 -0.071 RESID 149 (Y): 0.728 -0.252 ----- 0.709 -0.136 -0.209 RESID 150 (Y): 1.545 -0.255 ----- 1.622 -0.487 0.575 RESID 151 (R): 0.597 0.077 ----- 1.042 -0.285 0.195 RESID 152 (E): -0.460 0.016 ----- -0.446 0.331 0.127 RESID 153 (N): -1.362 -0.314 ----- 0.910 1.643 0.247 RESID 154 (M): 1.595 -0.388 ----- 0.387 -1.148 0.494 RESID 155 (H): -1.507 -0.329 ----- 0.114 -2.522 0.024 RESID 156 (R): 1.513 -0.466 ----- 1.323 -0.621 -0.281 RESID 157 (Y): 1.810 0.352 ----- -1.942 -2.135 0.449 RESID 158 (P): ----- -0.196 ----- 0.750 0.202 ----- RESID 159 (N): -6.487 0.253 ----- -3.082 -1.002 -0.412 RESID 160 (Q): -0.782 -0.197 ----- 0.274 1.147 -0.204 RESID 161 (V): -0.557 0.345 ----- 0.053 -1.585 0.098 RESID 162 (Y): 4.060 -0.104 ----- 1.167 1.056 0.518 RESID 163 (Y): -5.219 ----- ----- 0.025 0.049 -0.638 RESID 164 (R): 1.163 -0.349 ----- -0.026 -1.574 -1.134 RESID 165 (P): ----- -0.191 ----- 0.195 0.335 ----- RESID 166 (M): 0.383 ----- ----- ----- ----- 0.567 RESID 170 (S): ----- 0.113 ----- 0.060 1.380 ----- RESID 171 (N): ----- -0.171 ----- -0.462 -1.151 ----- RESID 172 (Q): 0.135 ----- ----- 2.487 -0.704 -0.130 RESID 173 (N): -3.645 -0.207 ----- 0.572 -0.294 0.192 RESID 174 (N): 0.181 ----- ----- -0.114 ----- -0.548 RESID 175 (F): ----- ----- ----- -0.284 0.302 ----- RESID 176 (V): 1.281 0.034 ----- 1.046 0.716 1.230 RESID 177 (H): -0.547 0.005 ----- -0.398 -1.619 0.790 RESID 178 (D): -2.476 0.181 ----- -0.460 0.494 -0.427 RESID 179 (C): 2.185 0.261 ----- -3.349 14.968 0.581 RESID 180 (V): 4.169 0.140 ----- -0.753 0.548 1.737 RESID 181 (N): -2.528 -0.161 ----- 0.158 0.580 -0.801 RESID 182 (I): -0.259 0.062 ----- -2.167 0.042 0.302 RESID 183 (T): 1.160 -0.113 ----- 1.411 0.049 0.438 RESID 184 (I): -1.301 -0.148 ----- 1.692 0.025 -0.075 RESID 185 (K): 1.374 ----- ----- 0.881 0.490 -0.372 RESID 186 (Q): -2.481 0.099 ----- -1.197 -0.123 0.191 RESID 187 (H): -0.950 0.399 ----- -0.964 0.944 0.014 RESID 188 (T): -0.852 0.425 ----- -1.120 0.478 0.279 RESID 189 (V): -0.344 0.193 ----- -0.772 1.155 0.220 RESID 190 (T): -0.887 0.133 ----- -2.123 0.633 0.148 RESID 191 (T): -0.938 0.067 ----- 0.052 0.723 0.118 RESID 192 (T): -0.739 0.202 ----- -2.221 0.581 0.608 RESID 193 (T): -2.240 0.140 ----- -1.454 0.248 0.340 RESID 194 (K): 0.444 -0.077 ----- 1.122 -0.336 0.392 RESID 195 (G): -0.703 ----- ----- 0.022 ----- 0.218 RESID 196 (E): 3.728 0.214 ----- -1.440 1.168 -0.562 RESID 197 (N): -2.454 -0.392 ----- -1.028 0.752 -0.420 RESID 198 (F): 5.499 0.235 ----- 0.881 0.118 0.616 RESID 199 (T): 3.261 -0.021 ----- 0.780 1.144 0.381 RESID 200 (E): 0.303 0.079 ----- -0.531 -0.408 0.144 RESID 201 (T): 0.702 -0.237 ----- 0.450 0.720 -0.156 RESID 202 (D): -3.068 -0.126 ----- -0.315 0.767 -0.532 RESID 203 (V): -0.885 -0.460 ----- 1.247 -0.194 0.269 RESID 204 (K): -0.213 0.000 ----- 0.345 0.043 0.154 RESID 205 (M): -0.645 -0.078 ----- 1.851 0.886 -0.521 RESID 206 (M): 3.288 -0.306 ----- 1.682 1.496 0.589 RESID 207 (E): -2.252 -0.280 ----- 1.390 -1.278 0.423 RESID 208 (R): -2.218 0.047 ----- -0.082 0.003 -1.071 RESID 209 (M): 3.013 -0.581 ----- 0.731 -0.352 0.340 RESID 210 (V): -0.476 0.083 ----- -0.229 1.020 2.011 RESID 211 (E): 0.768 -0.179 ----- 1.492 -0.321 0.110 RESID 212 (Q): -3.799 0.046 ----- -0.013 -1.085 -0.932 RESID 213 (M): 0.779 0.051 ----- 1.675 0.650 0.090 RESID 214 (C): 1.427 0.173 ----- -2.930 16.457 1.611 RESID 215 (I): 2.815 -0.082 ----- 0.830 0.249 0.373 RESID 216 (T): 2.182 0.013 ----- 0.519 0.965 -0.373 RESID 217 (Q): 0.520 -0.427 ----- -0.013 0.107 0.113 RESID 218 (Y): 0.283 0.294 ----- 0.956 -0.498 0.640 RESID 219 (E): 2.559 -0.236 ----- 0.411 -0.805 0.243 RESID 220 (R): -1.252 -0.018 ----- -0.750 0.135 -0.671 RESID 221 (E): 0.546 -0.053 ----- -0.922 0.514 0.186 RESID 222 (S): 0.884 -0.266 ----- 0.312 -0.393 0.926 RESID 223 (Q): 1.063 -0.272 ----- 0.073 -0.596 -0.720 RESID 224 (A): -1.269 0.016 ----- 0.335 0.379 -0.718 RESID 225 (Y): 2.560 0.035 ----- 0.112 0.380 0.567 RESID 226 (Y): -1.479 -0.183 ----- 2.812 0.572 0.361 RESID 227 (Q): -3.666 -0.124 ----- 0.422 -0.091 -0.468 RESID 228 (R): -3.041 -0.318 ----- 0.976 0.082 -0.598 RESID 229 (G): -3.701 ----- ----- 0.544 ----- -0.288 RESID 230 (S): -0.418 -0.096 ----- -0.950 0.289 -0.358 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 101 Average Difference: 0.058 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 108 Average Difference: 0.086 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 106 Average Difference: -0.114 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 2.489 ppm Count: 96 Average Difference: -0.278 +/- 2.487 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 101 Average Difference: -0.091 +/- 0.623 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 121 (V): N 119.624 119.624 123.272 -3.648 RESID 121 (V): HA 4.111 4.111 4.612 -0.501 RESID 121 (V): CA 62.163 62.163 62.479 -0.316 RESID 121 (V): CB 32.473 32.473 32.256 0.217 RESID 121 (V): H 8.091 8.091 8.472 -0.381 RESID 122 (V): N 124.582 124.582 126.075 -1.493 RESID 122 (V): HA 4.070 4.070 4.441 -0.371 RESID 122 (V): CA 62.427 62.427 62.445 -0.018 RESID 122 (V): CB 32.655 32.655 34.150 -1.495 RESID 122 (V): H 8.224 8.224 8.260 -0.036 RESID 123 (G): N 113.420 113.420 113.817 -0.397 RESID 123 (G): CA 45.376 45.376 45.308 0.068 RESID 123 (G): H 8.528 8.528 8.866 -0.338 RESID 124 (G): N 108.438 108.438 108.857 -0.419 RESID 124 (G): CA 45.342 45.342 44.562 0.780 RESID 124 (G): H 8.228 8.228 7.949 0.279 RESID 125 (L): N 121.917 121.917 121.675 0.242 RESID 125 (L): HA 4.344 4.344 4.423 -0.079 RESID 125 (L): CA 54.900 54.900 54.970 -0.070 RESID 125 (L): CB 42.609 42.609 42.273 0.336 RESID 125 (L): H 8.171 8.171 8.619 -0.448 RESID 126 (G): N 109.965 109.965 109.102 0.863 RESID 126 (G): CA 46.197 46.197 44.889 1.308 RESID 126 (G): H 8.468 8.468 8.330 0.138 RESID 127 (G): N 108.830 108.830 111.446 -2.616 RESID 127 (G): CA 45.163 45.163 44.594 0.569 RESID 127 (G): H 8.282 8.282 8.519 -0.237 RESID 128 (Y): N 117.667 117.667 118.249 -0.582 RESID 128 (Y): HA 4.468 4.468 4.904 -0.435 RESID 128 (Y): CA 58.046 58.046 56.366 1.680 RESID 128 (Y): CB 40.257 40.257 38.809 1.448 RESID 128 (Y): H 7.700 7.700 7.469 0.231 RESID 129 (M): N 120.799 120.799 122.810 -2.011 RESID 129 (M): HA 4.501 4.501 4.588 -0.087 RESID 129 (M): CA 53.699 53.699 53.396 0.303 RESID 129 (M): CB 34.459 34.459 33.489 0.971 RESID 129 (M): H 8.984 8.984 8.855 0.129 RESID 130 (L): N 121.559 121.559 123.176 -1.617 RESID 130 (L): HA 4.460 4.460 4.728 -0.268 RESID 130 (L): CA 53.104 53.104 54.253 -1.149 RESID 130 (L): CB 43.706 43.706 43.525 0.181 RESID 130 (L): H 8.037 8.037 8.539 -0.502 RESID 131 (G): N 114.981 114.981 115.286 -0.305 RESID 131 (G): CA 44.810 44.810 44.714 0.096 RESID 131 (G): H 9.293 9.293 8.897 0.396 RESID 132 (S): N 113.682 113.682 116.693 -3.011 RESID 132 (S): HA 4.391 4.391 4.616 -0.225 RESID 132 (S): CA 58.520 58.520 57.929 0.591 RESID 132 (S): CB 64.166 64.166 64.393 -0.227 RESID 132 (S): H 8.348 8.348 8.717 -0.369 RESID 133 (A): N 125.770 125.770 126.458 -0.688 RESID 133 (A): HA 4.384 4.384 4.629 -0.245 RESID 133 (A): CA 52.931 52.931 51.270 1.661 RESID 133 (A): CB 18.465 18.465 20.276 -1.811 RESID 133 (A): H 8.755 8.755 8.363 0.392 RESID 134 (M): N 120.750 120.750 118.907 1.843 RESID 134 (M): HA 4.734 4.734 4.642 0.092 RESID 134 (M): CA 53.845 53.845 54.578 -0.733 RESID 134 (M): CB 37.222 37.222 34.742 2.480 RESID 134 (M): H 8.676 8.676 8.387 0.289 RESID 135 (S): N 116.137 116.137 118.415 -2.278 RESID 135 (S): HA 4.309 4.309 4.337 -0.028 RESID 135 (S): CA 59.074 59.074 60.454 -1.380 RESID 135 (S): CB 63.575 63.575 63.398 0.177 RESID 135 (S): H 8.416 8.416 8.582 -0.166 RESID 136 (R): N 126.711 126.711 118.260 8.451 RESID 136 (R): CA 54.895 54.895 54.078 0.817 RESID 136 (R): H 8.580 8.580 7.658 0.922 RESID 137 (P): HA 4.413 4.413 4.536 -0.123 RESID 137 (P): CA 62.145 62.145 62.760 -0.615 RESID 137 (P): CB 32.271 32.271 32.377 -0.106 RESID 138 (I): N 122.330 122.330 122.884 -0.554 RESID 138 (I): HA 4.139 4.139 4.558 -0.419 RESID 138 (I): CA 60.892 60.892 59.093 1.799 RESID 138 (I): CB 36.300 36.300 41.006 -4.706 RESID 138 (I): H 8.670 8.670 8.264 0.406 RESID 139 (I): N 126.938 126.938 126.044 0.894 RESID 139 (I): HA 3.890 3.890 4.330 -0.440 RESID 139 (I): CA 58.520 58.520 59.790 -1.270 RESID 139 (I): CB 38.829 38.829 39.745 -0.916 RESID 139 (I): H 6.219 6.219 8.649 -2.430 RESID 140 (H): N 121.930 121.930 125.637 -3.707 RESID 140 (H): HA 4.935 4.935 4.798 0.137 RESID 140 (H): CA 54.082 54.082 55.831 -1.749 RESID 140 (H): CB 29.585 29.585 32.342 -2.757 RESID 140 (H): H 8.180 8.180 8.376 -0.196 RESID 141 (F): N 124.229 124.229 124.820 -0.591 RESID 141 (F): HA 4.302 4.302 4.990 -0.688 RESID 141 (F): CA 59.367 59.367 57.973 1.394 RESID 141 (F): CB 41.594 41.594 40.212 1.382 RESID 141 (F): H 10.365 10.365 8.256 2.109 RESID 142 (G): N 108.824 108.824 105.542 3.282 RESID 142 (G): CA 45.714 45.714 45.561 0.153 RESID 142 (G): H 8.965 8.965 9.039 -0.074 RESID 143 (S): N 111.850 111.850 114.897 -3.047 RESID 143 (S): HA 4.770 4.770 4.702 0.068 RESID 143 (S): CA 56.657 56.657 57.037 -0.380 RESID 143 (S): CB 66.165 66.165 65.290 0.876 RESID 143 (S): H 7.257 7.257 8.424 -1.167 RESID 144 (D): N 124.733 124.733 121.579 3.154 RESID 144 (D): HA 4.470 4.470 4.468 0.002 RESID 144 (D): CA 57.549 57.549 56.946 0.603 RESID 144 (D): CB 40.505 40.505 40.536 -0.031 RESID 144 (D): H 9.003 9.003 8.835 0.168 RESID 145 (Y): N 118.819 118.819 120.232 -1.413 RESID 145 (Y): HA 4.168 4.168 4.070 0.098 RESID 145 (Y): CA 61.468 61.468 61.827 -0.359 RESID 145 (Y): CB 37.912 37.912 38.474 -0.562 RESID 145 (Y): H 8.534 8.534 8.208 0.326 RESID 146 (E): N 119.247 119.247 117.480 1.767 RESID 146 (E): HA 3.565 3.565 3.848 -0.283 RESID 146 (E): CA 59.808 59.808 59.806 0.002 RESID 146 (E): CB 30.059 30.059 29.007 1.052 RESID 146 (E): H 7.675 7.675 8.672 -0.997 RESID 147 (D): N 119.643 119.643 121.116 -1.473 RESID 147 (D): HA 4.646 4.646 4.782 -0.136 RESID 147 (D): CA 58.503 58.503 57.212 1.291 RESID 147 (D): CB 40.171 40.171 41.314 -1.143 RESID 147 (D): H 8.200 8.200 7.477 0.723 RESID 148 (R): N 120.244 120.244 119.175 1.069 RESID 148 (R): HA 4.000 4.000 4.085 -0.085 RESID 148 (R): CA 59.636 59.636 59.161 0.475 RESID 148 (R): CB 30.059 30.059 30.426 -0.367 RESID 148 (R): H 8.178 8.178 8.605 -0.427 RESID 149 (Y): N 121.408 121.408 120.942 0.466 RESID 149 (Y): HA 3.803 3.803 4.038 -0.235 RESID 149 (Y): CA 62.247 62.247 61.852 0.395 RESID 149 (Y): CB 38.118 38.118 38.213 -0.095 RESID 149 (Y): H 8.283 8.283 8.322 -0.039 RESID 150 (Y): N 120.797 120.797 119.856 0.941 RESID 150 (Y): HA 4.068 4.068 4.156 -0.088 RESID 150 (Y): CA 63.117 63.117 61.159 1.958 RESID 150 (Y): CB 38.257 38.257 38.661 -0.404 RESID 150 (Y): H 8.948 8.948 7.988 0.960 RESID 151 (R): N 118.057 118.057 117.473 0.584 RESID 151 (R): HA 3.909 3.909 3.822 0.087 RESID 151 (R): CA 60.050 60.050 58.602 1.448 RESID 151 (R): CB 29.901 29.901 29.517 0.384 RESID 151 (R): H 7.976 7.976 8.343 -0.367 RESID 152 (E): N 116.916 116.916 117.533 -0.617 RESID 152 (E): HA 4.049 4.049 4.269 -0.220 RESID 152 (E): CA 58.125 58.125 58.610 -0.485 RESID 152 (E): CB 29.743 29.743 29.731 0.012 RESID 152 (E): H 8.162 8.162 7.866 0.296 RESID 153 (N): N 114.867 114.867 117.751 -2.884 RESID 153 (N): HA 4.231 4.231 4.363 -0.132 RESID 153 (N): CA 54.800 54.800 54.897 -0.097 RESID 153 (N): CB 41.041 41.041 38.474 2.567 RESID 153 (N): H 7.602 7.602 7.637 -0.035 RESID 154 (M): N 119.633 119.633 117.890 1.743 RESID 154 (M): HA 3.339 3.339 3.973 -0.634 RESID 154 (M): CA 59.333 59.333 58.579 0.754 RESID 154 (M): CB 30.533 30.533 31.312 -0.779 RESID 154 (M): H 8.105 8.105 8.170 -0.065 RESID 155 (H): N 115.385 115.385 116.755 -1.370 RESID 155 (H): HA 4.088 4.088 4.393 -0.305 RESID 155 (H): CA 57.809 57.809 57.989 -0.180 RESID 155 (H): CB 27.373 27.373 29.389 -2.015 RESID 155 (H): H 8.026 8.026 7.260 0.766 RESID 156 (R): N 118.115 118.115 116.800 1.315 RESID 156 (R): HA 4.094 4.094 4.401 -0.307 RESID 156 (R): CA 56.183 56.183 55.030 1.153 RESID 156 (R): CB 30.770 30.770 31.875 -1.105 RESID 156 (R): H 7.540 7.540 7.590 -0.050 RESID 157 (Y): N 121.930 121.930 119.695 2.235 RESID 157 (Y): HA 4.922 4.922 4.467 0.455 RESID 157 (Y): CA 52.388 52.388 55.482 -3.094 RESID 157 (Y): CB 35.150 35.150 37.041 -1.891 RESID 157 (Y): H 7.513 7.513 6.987 0.526 RESID 158 (P): HA 4.315 4.315 4.502 -0.187 RESID 158 (P): CA 63.737 63.737 62.697 1.040 RESID 158 (P): CB 32.388 32.388 32.930 -0.542 RESID 159 (N): N 114.595 114.595 114.053 0.542 RESID 159 (N): HA 4.655 4.655 4.811 -0.156 RESID 159 (N): CA 51.711 51.711 53.487 -1.776 RESID 159 (N): CB 38.355 38.355 40.167 -1.812 RESID 159 (N): H 8.330 8.330 8.489 -0.159 RESID 160 (Q): N 113.853 113.853 114.950 -1.097 RESID 160 (Q): HA 4.479 4.479 4.512 -0.033 RESID 160 (Q): CA 54.184 54.184 54.235 -0.051 RESID 160 (Q): CB 34.167 34.167 32.133 2.034 RESID 160 (Q): H 7.193 7.193 7.533 -0.340 RESID 161 (V): N 113.073 113.073 113.927 -0.854 RESID 161 (V): HA 4.872 4.872 4.248 0.624 RESID 161 (V): CA 58.974 58.974 59.232 -0.258 RESID 161 (V): CB 33.405 33.405 34.793 -1.388 RESID 161 (V): H 8.483 8.483 8.227 0.256 RESID 162 (Y): N 121.506 121.506 118.206 3.300 RESID 162 (Y): HA 5.497 5.497 5.616 -0.119 RESID 162 (Y): CA 57.041 57.041 55.917 1.124 RESID 162 (Y): CB 42.147 42.147 40.039 2.108 RESID 162 (Y): H 8.442 8.442 7.873 0.569 RESID 163 (Y): N 111.147 111.147 117.365 -6.218 RESID 163 (Y): CA 56.213 56.213 55.112 1.101 RESID 163 (Y): CB 40.270 40.270 41.242 -0.972 RESID 163 (Y): H 8.533 8.533 9.234 -0.701 RESID 164 (R): N 121.055 121.055 122.364 -1.309 RESID 164 (R): HA 4.592 4.592 5.088 -0.496 RESID 164 (R): CA 53.140 53.140 52.674 0.466 RESID 164 (R): CB 29.971 29.971 31.034 -1.063 RESID 164 (R): H 7.999 7.999 8.883 -0.884 RESID 165 (P): HA 4.490 4.490 4.480 0.010 RESID 165 (P): CA 63.264 63.264 63.277 -0.013 RESID 165 (P): CB 32.587 32.587 31.816 0.771 RESID 166 (M): N 120.703 120.703 125.709 -5.006 RESID 166 (M): H 8.846 8.846 8.475 0.371 RESID 170 (S): HA 4.557 4.557 4.489 0.068 RESID 170 (S): CA 59.140 59.140 56.819 2.321 RESID 170 (S): CB 64.140 64.140 64.670 -0.530 RESID 171 (N): HA 4.751 4.751 4.592 0.159 RESID 171 (N): CA 52.388 52.388 52.945 -0.557 RESID 171 (N): CB 39.935 39.935 38.814 1.121 RESID 172 (Q): N 120.384 120.384 122.534 -2.150 RESID 172 (Q): CA 59.367 59.367 60.172 -0.805 RESID 172 (Q): CB 29.065 29.065 28.688 0.377 RESID 172 (Q): H 8.644 8.644 8.847 -0.203 RESID 173 (N): N 116.790 116.790 117.428 -0.638 RESID 173 (N): HA 4.222 4.222 4.532 -0.310 RESID 173 (N): CA 56.650 56.650 55.742 0.908 RESID 173 (N): CB 37.912 37.912 37.370 0.542 RESID 173 (N): H 8.343 8.343 8.701 -0.358 RESID 174 (N): N 118.443 118.443 118.493 -0.050 RESID 174 (N): CA 56.013 56.013 56.105 -0.092 RESID 174 (N): H 8.573 8.573 8.302 0.271 RESID 175 (F): CA 60.988 60.988 61.408 -0.420 RESID 175 (F): CB 39.335 39.335 39.294 0.041 RESID 176 (V): N 120.397 120.397 116.691 3.706 RESID 176 (V): HA 3.482 3.482 3.532 -0.050 RESID 176 (V): CA 67.760 67.760 65.861 1.899 RESID 176 (V): CB 32.042 32.042 30.524 1.518 RESID 176 (V): H 8.872 8.872 8.224 0.648 RESID 177 (H): N 116.896 116.896 120.037 -3.141 RESID 177 (H): HA 4.267 4.267 4.198 0.069 RESID 177 (H): CA 59.401 59.401 59.262 0.139 RESID 177 (H): CB 28.400 28.400 30.153 -1.753 RESID 177 (H): H 8.325 8.325 7.995 0.330 RESID 178 (D): N 118.617 118.617 120.656 -2.039 RESID 178 (D): HA 4.507 4.507 4.301 0.206 RESID 178 (D): CA 57.373 57.373 57.862 -0.489 RESID 178 (D): CB 41.219 41.219 40.800 0.419 RESID 178 (D): H 7.690 7.690 8.265 -0.575 RESID 179 (C): N 119.193 119.193 118.487 0.706 RESID 179 (C): HA 4.714 4.714 4.385 0.329 RESID 179 (C): CA 58.690 58.690 62.400 -3.710 RESID 179 (C): CB 40.804 40.804 25.747 15.057 RESID 179 (C): H 8.014 8.014 7.865 0.149 RESID 180 (V): N 124.999 124.999 120.810 4.189 RESID 180 (V): HA 3.616 3.616 3.532 0.084 RESID 180 (V): CA 66.078 66.078 66.758 -0.680 RESID 180 (V): CB 31.912 31.912 30.742 1.170 RESID 180 (V): H 9.061 9.061 7.717 1.344 RESID 181 (N): N 116.182 116.182 118.826 -2.644 RESID 181 (N): HA 4.280 4.280 4.301 -0.021 RESID 181 (N): CA 56.556 56.556 56.654 -0.098 RESID 181 (N): CB 38.908 38.908 38.587 0.321 RESID 181 (N): H 7.596 7.596 7.901 -0.305 RESID 182 (I): N 118.815 118.815 119.780 -0.965 RESID 182 (I): HA 3.714 3.714 3.705 0.009 RESID 182 (I): CA 62.304 62.304 64.216 -1.912 RESID 182 (I): CB 36.703 36.703 36.505 0.197 RESID 182 (I): H 8.678 8.678 8.589 0.089 RESID 183 (T): N 118.111 118.111 117.386 0.725 RESID 183 (T): HA 4.023 4.023 4.077 -0.054 RESID 183 (T): CA 68.647 68.647 67.109 1.538 RESID 183 (T): CB 68.680 68.680 68.891 -0.211 RESID 183 (T): H 8.106 8.106 7.776 0.330 RESID 184 (I): N 120.492 120.492 121.322 -0.830 RESID 184 (I): HA 3.664 3.664 3.828 -0.164 RESID 184 (I): CA 65.418 65.418 63.156 2.262 RESID 184 (I): CB 36.531 36.531 36.579 -0.048 RESID 184 (I): H 8.430 8.430 8.509 -0.079 RESID 185 (K): N 123.000 123.000 121.684 1.316 RESID 185 (K): CA 60.147 60.147 59.018 1.129 RESID 185 (K): CB 32.429 32.429 32.046 0.383 RESID 185 (K): H 8.008 8.008 8.471 -0.463 RESID 186 (Q): N 116.514 116.514 118.345 -1.831 RESID 186 (Q): HA 3.995 3.995 3.818 0.177 RESID 186 (Q): CA 57.741 57.741 59.112 -1.371 RESID 186 (Q): CB 28.187 28.187 28.247 -0.060 RESID 186 (Q): H 8.353 8.353 8.363 -0.010 RESID 187 (H): N 117.714 117.714 118.516 -0.802 RESID 187 (H): HA 4.593 4.593 4.332 0.261 RESID 187 (H): CA 58.904 58.904 60.212 -1.308 RESID 187 (H): CB 31.026 31.026 30.101 0.925 RESID 187 (H): H 8.131 8.131 7.906 0.225 RESID 188 (T): N 112.803 112.803 114.349 -1.546 RESID 188 (T): HA 4.179 4.179 4.216 -0.037 RESID 188 (T): CA 65.160 65.160 65.604 -0.444 RESID 188 (T): CB 69.167 69.167 69.086 0.081 RESID 188 (T): H 8.208 8.208 7.991 0.217 RESID 189 (V): N 122.231 122.231 122.310 -0.079 RESID 189 (V): HA 3.983 3.983 3.648 0.335 RESID 189 (V): CA 65.189 65.189 66.031 -0.842 RESID 189 (V): CB 31.981 31.981 31.496 0.485 RESID 189 (V): H 7.961 7.961 8.250 -0.289 RESID 190 (T): N 115.336 115.336 114.768 0.568 RESID 190 (T): HA 4.206 4.206 4.058 0.148 RESID 190 (T): CA 64.314 64.314 66.624 -2.310 RESID 190 (T): CB 69.159 69.159 68.755 0.404 RESID 190 (T): H 8.064 8.064 7.540 0.524 RESID 191 (T): N 114.576 114.576 114.323 0.253 RESID 191 (T): HA 4.170 4.170 4.114 0.056 RESID 191 (T): CA 64.189 64.189 65.550 -1.361 RESID 191 (T): CB 69.009 69.009 68.466 0.543 RESID 191 (T): H 7.996 7.996 7.927 0.069 RESID 192 (T): N 116.916 116.916 118.671 -1.755 RESID 192 (T): HA 4.359 4.359 4.086 0.273 RESID 192 (T): CA 64.201 64.201 66.984 -2.783 RESID 192 (T): CB 69.159 69.159 68.268 0.891 RESID 192 (T): H 8.139 8.139 8.441 -0.302 RESID 193 (T): N 115.788 115.788 117.476 -1.688 RESID 193 (T): HA 4.217 4.217 4.151 0.066 RESID 193 (T): CA 63.839 63.839 65.044 -1.205 RESID 193 (T): CB 69.002 69.002 68.863 0.139 RESID 193 (T): H 7.843 7.843 7.608 0.235 RESID 194 (K): N 120.872 120.872 120.501 0.371 RESID 194 (K): HA 4.339 4.339 4.375 -0.036 RESID 194 (K): CA 56.454 56.454 54.566 1.889 RESID 194 (K): CB 32.636 32.636 32.551 0.085 RESID 194 (K): H 7.739 7.739 7.328 0.411 RESID 195 (G): N 108.815 108.815 110.644 -1.829 RESID 195 (G): CA 45.511 45.511 45.539 -0.028 RESID 195 (G): H 8.041 8.041 7.377 0.664 RESID 196 (E): N 120.018 120.018 120.118 -0.100 RESID 196 (E): HA 4.209 4.209 3.743 0.466 RESID 196 (E): CA 55.742 55.742 56.091 -0.349 RESID 196 (E): CB 30.673 30.673 30.452 0.221 RESID 196 (E): H 7.605 7.605 7.989 -0.384 RESID 197 (N): N 119.624 119.624 122.776 -3.152 RESID 197 (N): HA 4.621 4.621 4.847 -0.226 RESID 197 (N): CA 52.828 52.828 52.577 0.251 RESID 197 (N): CB 40.491 40.491 38.307 2.184 RESID 197 (N): H 8.389 8.389 8.197 0.192 RESID 198 (F): N 121.886 121.886 121.400 0.486 RESID 198 (F): HA 5.266 5.266 4.941 0.325 RESID 198 (F): CA 56.827 56.827 56.341 0.486 RESID 198 (F): CB 40.098 40.098 41.330 -1.232 RESID 198 (F): H 8.604 8.604 8.079 0.525 RESID 199 (T): N 116.137 116.137 114.169 1.968 RESID 199 (T): HA 4.604 4.604 4.712 -0.108 RESID 199 (T): CA 60.455 60.455 60.931 -0.476 RESID 199 (T): CB 72.222 72.222 70.672 1.550 RESID 199 (T): H 9.532 9.532 9.468 0.064 RESID 200 (E): N 119.964 119.964 121.609 -1.645 RESID 200 (E): HA 4.051 4.051 4.076 -0.025 RESID 200 (E): CA 59.877 59.877 60.044 -0.167 RESID 200 (E): CB 28.787 28.787 29.225 -0.438 RESID 200 (E): H 9.094 9.094 9.130 -0.036 RESID 201 (T): N 116.175 116.175 115.948 0.227 RESID 201 (T): HA 3.777 3.777 4.048 -0.271 RESID 201 (T): CA 66.979 66.979 66.432 0.547 RESID 201 (T): CB 68.609 68.609 68.072 0.537 RESID 201 (T): H 7.908 7.908 8.206 -0.298 RESID 202 (D): N 119.979 119.979 122.440 -2.461 RESID 202 (D): HA 4.606 4.606 4.645 -0.039 RESID 202 (D): CA 58.057 58.057 57.714 0.343 RESID 202 (D): CB 41.747 41.747 40.614 1.133 RESID 202 (D): H 7.440 7.440 8.045 -0.605 RESID 203 (V): N 119.217 119.217 119.219 -0.002 RESID 203 (V): HA 3.235 3.235 3.585 -0.350 RESID 203 (V): CA 67.951 67.951 65.800 2.151 RESID 203 (V): CB 31.269 31.269 30.958 0.311 RESID 203 (V): H 8.181 8.181 7.726 0.455 RESID 204 (K): N 119.368 119.368 120.283 -0.915 RESID 204 (K): HA 4.053 4.053 4.026 0.027 RESID 204 (K): CA 59.526 59.526 59.494 0.032 RESID 204 (K): CB 32.165 32.165 32.267 -0.102 RESID 204 (K): H 7.766 7.766 8.232 -0.466 RESID 205 (M): N 118.449 118.449 118.551 -0.102 RESID 205 (M): HA 4.212 4.212 4.145 0.067 RESID 205 (M): CA 59.932 59.932 57.404 2.528 RESID 205 (M): CB 33.078 33.078 31.982 1.096 RESID 205 (M): H 8.208 8.208 8.393 -0.185 RESID 206 (M): N 118.457 118.457 116.289 2.168 RESID 206 (M): HA 3.628 3.628 3.771 -0.143 RESID 206 (M): CA 60.147 60.147 59.043 1.104 RESID 206 (M): CB 32.777 32.777 31.440 1.337 RESID 206 (M): H 8.731 8.731 7.840 0.891 RESID 207 (E): N 119.394 119.394 120.693 -1.299 RESID 207 (E): HA 3.672 3.672 4.050 -0.378 RESID 207 (E): CA 60.742 60.742 59.234 1.508 RESID 207 (E): CB 28.448 28.448 29.682 -1.234 RESID 207 (E): H 8.650 8.650 8.238 0.412 RESID 208 (R): N 117.131 117.131 120.367 -3.236 RESID 208 (R): HA 4.163 4.163 4.101 0.062 RESID 208 (R): CA 58.283 58.283 58.626 -0.343 RESID 208 (R): CB 30.101 30.101 29.950 0.151 RESID 208 (R): H 7.205 7.205 7.965 -0.760 RESID 209 (M): N 120.120 120.120 117.025 3.095 RESID 209 (M): HA 3.852 3.852 4.033 -0.181 RESID 209 (M): CA 59.571 59.571 59.265 0.306 RESID 209 (M): CB 32.042 32.042 32.137 -0.095 RESID 209 (M): H 8.377 8.377 8.070 0.307 RESID 210 (V): N 119.588 119.588 116.806 2.782 RESID 210 (V): HA 3.687 3.687 3.781 -0.094 RESID 210 (V): CA 66.016 66.016 65.252 0.764 RESID 210 (V): CB 31.497 31.497 30.901 0.596 RESID 210 (V): H 9.566 9.566 7.527 2.039 RESID 211 (E): N 121.174 121.174 120.911 0.263 RESID 211 (E): HA 3.566 3.566 3.990 -0.424 RESID 211 (E): CA 61.072 61.072 59.413 1.659 RESID 211 (E): CB 28.921 28.921 29.607 -0.686 RESID 211 (E): H 7.856 7.856 7.619 0.237 RESID 212 (Q): N 114.809 114.809 119.400 -4.591 RESID 212 (Q): HA 3.964 3.964 3.998 -0.034 RESID 212 (Q): CA 58.927 58.927 58.799 0.128 RESID 212 (Q): CB 27.583 27.583 28.522 -0.939 RESID 212 (Q): H 7.004 7.004 7.894 -0.890 RESID 213 (M): N 119.613 119.613 119.036 0.577 RESID 213 (M): HA 4.146 4.146 4.041 0.105 RESID 213 (M): CA 59.842 59.842 59.785 0.057 RESID 213 (M): CB 31.911 31.911 32.584 -0.673 RESID 213 (M): H 8.015 8.015 8.662 -0.647 RESID 214 (C): N 119.258 119.258 118.630 0.628 RESID 214 (C): HA 4.259 4.259 4.050 0.209 RESID 214 (C): CA 60.011 60.011 63.839 -3.828 RESID 214 (C): CB 42.063 42.063 25.968 16.095 RESID 214 (C): H 9.279 9.279 7.874 1.405 RESID 215 (I): N 123.891 123.891 120.510 3.381 RESID 215 (I): HA 3.546 3.546 3.649 -0.103 RESID 215 (I): CA 66.428 66.428 65.695 0.733 RESID 215 (I): CB 37.814 37.814 37.706 0.108 RESID 215 (I): H 8.195 8.195 7.991 0.204 RESID 216 (T): N 118.815 118.815 116.581 2.234 RESID 216 (T): HA 3.918 3.918 3.912 0.006 RESID 216 (T): CA 67.400 67.400 67.012 0.388 RESID 216 (T): CB 69.608 69.608 68.449 1.159 RESID 216 (T): H 8.091 8.091 8.290 -0.199 RESID 217 (Q): N 122.330 122.330 122.178 0.152 RESID 217 (Q): HA 3.625 3.625 3.949 -0.324 RESID 217 (Q): CA 58.622 58.622 59.356 -0.734 RESID 217 (Q): CB 28.134 28.134 28.553 -0.419 RESID 217 (Q): H 8.742 8.742 8.386 0.356 RESID 218 (Y): N 121.548 121.548 120.621 0.927 RESID 218 (Y): HA 4.532 4.532 4.080 0.452 RESID 218 (Y): CA 61.976 61.976 61.583 0.393 RESID 218 (Y): CB 37.912 37.912 38.416 -0.504 RESID 218 (Y): H 8.565 8.565 7.722 0.843 RESID 219 (E): N 120.789 120.789 118.941 1.848 RESID 219 (E): HA 3.746 3.746 3.904 -0.158 RESID 219 (E): CA 59.356 59.356 59.851 -0.495 RESID 219 (E): CB 28.324 28.324 29.036 -0.712 RESID 219 (E): H 8.273 8.273 7.857 0.416 RESID 220 (R): N 119.196 119.196 119.184 0.012 RESID 220 (R): HA 3.960 3.960 4.125 -0.165 RESID 220 (R): CA 59.266 59.266 59.551 -0.285 RESID 220 (R): CB 30.337 30.337 30.073 0.264 RESID 220 (R): H 7.953 7.953 8.187 -0.234 RESID 221 (E): N 118.869 118.869 119.068 -0.199 RESID 221 (E): HA 4.008 4.008 4.015 -0.007 RESID 221 (E): CA 57.967 57.967 59.087 -1.120 RESID 221 (E): CB 29.708 29.708 28.908 0.800 RESID 221 (E): H 8.319 8.319 8.137 0.182 RESID 222 (S): N 115.760 115.760 115.056 0.704 RESID 222 (S): HA 3.902 3.902 4.033 -0.131 RESID 222 (S): CA 61.231 61.231 61.593 -0.361 RESID 222 (S): CB 62.761 62.761 62.873 -0.112 RESID 222 (S): H 8.364 8.364 7.980 0.384 RESID 223 (Q): N 120.369 120.369 119.287 1.082 RESID 223 (Q): HA 4.099 4.099 4.076 0.023 RESID 223 (Q): CA 58.114 58.114 58.186 -0.072 RESID 223 (Q): CB 28.370 28.370 28.359 0.011 RESID 223 (Q): H 7.604 7.604 8.306 -0.702 RESID 224 (A): N 120.824 120.824 121.831 -1.007 RESID 224 (A): HA 4.152 4.152 4.188 -0.036 RESID 224 (A): CA 54.154 54.154 54.063 0.091 RESID 224 (A): CB 18.645 18.645 18.405 0.240 RESID 224 (A): H 7.505 7.505 7.968 -0.463 RESID 225 (Y): N 119.164 119.164 118.641 0.523 RESID 225 (Y): HA 4.172 4.172 4.257 -0.085 RESID 225 (Y): CA 60.252 60.252 59.924 0.328 RESID 225 (Y): CB 38.994 38.994 39.092 -0.098 RESID 225 (Y): H 7.990 7.990 7.551 0.439 RESID 226 (Y): N 118.218 118.218 118.522 -0.304 RESID 226 (Y): HA 4.355 4.355 4.169 0.186 RESID 226 (Y): CA 59.120 59.120 58.580 0.540 RESID 226 (Y): CB 38.207 38.207 36.469 1.738 RESID 226 (Y): H 7.897 7.897 7.509 0.388 RESID 227 (Q): N 119.608 119.608 122.133 -2.525 RESID 227 (Q): HA 4.213 4.213 4.458 -0.245 RESID 227 (Q): CA 56.350 56.350 55.513 0.837 RESID 227 (Q): CB 28.912 28.912 28.137 0.775 RESID 227 (Q): H 7.847 7.847 8.357 -0.510 RESID 228 (R): N 120.799 120.799 123.464 -2.665 RESID 228 (R): HA 4.244 4.244 4.065 0.179 RESID 228 (R): CA 56.793 56.793 56.532 0.261 RESID 228 (R): CB 30.731 30.731 29.825 0.906 RESID 228 (R): H 7.947 7.947 7.916 0.031 RESID 229 (G): N 109.550 109.550 109.290 0.260 RESID 229 (G): CA 45.296 45.296 44.606 0.690 RESID 229 (G): H 8.244 8.244 8.558 -0.314 RESID 230 (S): N 115.760 115.760 115.549 0.211 RESID 230 (S): HA 4.471 4.471 4.943 -0.472 RESID 230 (S): CA 58.249 58.249 58.000 0.249 RESID 230 (S): CB 64.256 64.256 64.790 -0.534 RESID 230 (S): H 8.117 8.117 7.940 0.177 N HA C CA CB H RESID 122 (V): -1.493 -0.371 ----- -0.018 -1.495 -0.036 RESID 123 (G): -0.397 ----- ----- 0.068 ----- -0.338 RESID 124 (G): -0.419 ----- ----- 0.780 ----- 0.279 RESID 125 (L): 0.242 -0.079 ----- -0.070 0.336 -0.448 RESID 126 (G): 0.863 ----- ----- 1.308 ----- 0.138 RESID 127 (G): -2.616 ----- ----- 0.569 ----- -0.237 RESID 128 (Y): -0.582 -0.435 ----- 1.680 1.448 0.231 RESID 129 (M): -2.011 -0.087 ----- 0.303 0.971 0.129 RESID 130 (L): -1.617 -0.268 ----- -1.149 0.181 -0.502 RESID 131 (G): -0.305 ----- ----- 0.096 ----- 0.396 RESID 132 (S): -3.011 -0.225 ----- 0.591 -0.227 -0.369 RESID 133 (A): -0.688 -0.245 ----- 1.661 -1.811 0.392 RESID 134 (M): 1.843 0.092 ----- -0.733 2.480 0.289 RESID 135 (S): -2.278 -0.028 ----- -1.380 0.177 -0.166 RESID 136 (R): 8.451 ----- ----- 0.817 ----- 0.922 RESID 137 (P): ----- -0.123 ----- -0.615 -0.106 ----- RESID 138 (I): -0.554 -0.419 ----- 1.799 -4.706 0.406 RESID 139 (I): 0.894 -0.440 ----- -1.270 -0.916 -2.430 RESID 140 (H): -3.707 0.137 ----- -1.749 -2.757 -0.196 RESID 141 (F): -0.591 -0.688 ----- 1.394 1.382 2.109 RESID 142 (G): 3.282 ----- ----- 0.153 ----- -0.074 RESID 143 (S): -3.047 0.068 ----- -0.380 0.876 -1.167 RESID 144 (D): 3.154 0.002 ----- 0.603 -0.031 0.168 RESID 145 (Y): -1.413 0.098 ----- -0.359 -0.562 0.326 RESID 146 (E): 1.767 -0.283 ----- 0.002 1.052 -0.997 RESID 147 (D): -1.473 -0.136 ----- 1.291 -1.143 0.723 RESID 148 (R): 1.069 -0.085 ----- 0.475 -0.367 -0.427 RESID 149 (Y): 0.466 -0.235 ----- 0.395 -0.095 -0.039 RESID 150 (Y): 0.941 -0.088 ----- 1.958 -0.404 0.960 RESID 151 (R): 0.584 0.087 ----- 1.448 0.384 -0.367 RESID 152 (E): -0.617 -0.220 ----- -0.485 0.012 0.296 RESID 153 (N): -2.884 -0.132 ----- -0.097 2.567 -0.035 RESID 154 (M): 1.743 -0.634 ----- 0.754 -0.779 -0.065 RESID 155 (H): -1.370 -0.305 ----- -0.180 -2.015 0.766 RESID 156 (R): 1.315 -0.307 ----- 1.153 -1.105 -0.050 RESID 157 (Y): 2.235 0.455 ----- -3.094 -1.891 0.526 RESID 158 (P): ----- -0.187 ----- 1.040 -0.542 ----- RESID 159 (N): 0.542 -0.156 ----- -1.776 -1.812 -0.159 RESID 160 (Q): -1.097 -0.033 ----- -0.051 2.034 -0.340 RESID 161 (V): -0.854 0.624 ----- -0.258 -1.388 0.256 RESID 162 (Y): 3.300 -0.119 ----- 1.124 2.108 0.569 RESID 163 (Y): -6.218 ----- ----- 1.101 -0.972 -0.701 RESID 164 (R): -1.309 -0.496 ----- 0.466 -1.063 -0.884 RESID 165 (P): ----- 0.010 ----- -0.013 0.771 ----- RESID 166 (M): -5.006 ----- ----- ----- ----- 0.371 RESID 170 (S): ----- 0.068 ----- 2.321 -0.530 ----- RESID 171 (N): ----- 0.159 ----- -0.557 1.121 ----- RESID 172 (Q): -2.150 ----- ----- -0.805 0.377 -0.203 RESID 173 (N): -0.638 -0.310 ----- 0.908 0.542 -0.358 RESID 174 (N): -0.050 ----- ----- -0.092 ----- 0.271 RESID 175 (F): ----- ----- ----- -0.420 0.041 ----- RESID 176 (V): 3.706 -0.050 ----- 1.899 1.518 0.648 RESID 177 (H): -3.141 0.069 ----- 0.139 -1.753 0.330 RESID 178 (D): -2.039 0.206 ----- -0.489 0.419 -0.575 RESID 179 (C): 0.706 0.329 ----- -3.710 15.057 0.149 RESID 180 (V): 4.189 0.084 ----- -0.680 1.170 1.344 RESID 181 (N): -2.644 -0.021 ----- -0.098 0.321 -0.305 RESID 182 (I): -0.965 0.009 ----- -1.912 0.197 0.089 RESID 183 (T): 0.725 -0.054 ----- 1.538 -0.211 0.330 RESID 184 (I): -0.830 -0.164 ----- 2.262 -0.048 -0.079 RESID 185 (K): 1.316 ----- ----- 1.129 0.383 -0.463 RESID 186 (Q): -1.831 0.177 ----- -1.371 -0.060 -0.010 RESID 187 (H): -0.802 0.261 ----- -1.308 0.925 0.225 RESID 188 (T): -1.546 -0.037 ----- -0.444 0.081 0.217 RESID 189 (V): -0.079 0.335 ----- -0.842 0.485 -0.289 RESID 190 (T): 0.568 0.148 ----- -2.310 0.404 0.524 RESID 191 (T): 0.253 0.056 ----- -1.361 0.543 0.069 RESID 192 (T): -1.755 0.273 ----- -2.783 0.891 -0.302 RESID 193 (T): -1.688 0.066 ----- -1.205 0.139 0.235 RESID 194 (K): 0.371 -0.036 ----- 1.889 0.085 0.411 RESID 195 (G): -1.829 ----- ----- -0.028 ----- 0.664 RESID 196 (E): -0.100 0.466 ----- -0.349 0.221 -0.384 RESID 197 (N): -3.152 -0.226 ----- 0.251 2.184 0.192 RESID 198 (F): 0.486 0.325 ----- 0.486 -1.232 0.525 RESID 199 (T): 1.968 -0.108 ----- -0.476 1.550 0.064 RESID 200 (E): -1.645 -0.025 ----- -0.167 -0.438 -0.036 RESID 201 (T): 0.227 -0.271 ----- 0.547 0.537 -0.298 RESID 202 (D): -2.461 -0.039 ----- 0.343 1.133 -0.605 RESID 203 (V): -0.002 -0.350 ----- 2.151 0.311 0.455 RESID 204 (K): -0.915 0.027 ----- 0.032 -0.102 -0.466 RESID 205 (M): -0.102 0.067 ----- 2.528 1.096 -0.185 RESID 206 (M): 2.168 -0.143 ----- 1.104 1.337 0.891 RESID 207 (E): -1.299 -0.378 ----- 1.508 -1.234 0.412 RESID 208 (R): -3.236 0.062 ----- -0.343 0.151 -0.760 RESID 209 (M): 3.095 -0.181 ----- 0.306 -0.095 0.307 RESID 210 (V): 2.782 -0.094 ----- 0.764 0.596 2.039 RESID 211 (E): 0.263 -0.424 ----- 1.659 -0.686 0.237 RESID 212 (Q): -4.591 -0.034 ----- 0.128 -0.939 -0.890 RESID 213 (M): 0.577 0.105 ----- 0.057 -0.673 -0.647 RESID 214 (C): 0.628 0.209 ----- -3.828 16.095 1.405 RESID 215 (I): 3.381 -0.103 ----- 0.733 0.108 0.204 RESID 216 (T): 2.234 0.006 ----- 0.388 1.159 -0.199 RESID 217 (Q): 0.152 -0.324 ----- -0.734 -0.419 0.356 RESID 218 (Y): 0.927 0.452 ----- 0.393 -0.504 0.843 RESID 219 (E): 1.848 -0.158 ----- -0.495 -0.712 0.416 RESID 220 (R): 0.012 -0.165 ----- -0.285 0.264 -0.234 RESID 221 (E): -0.199 -0.007 ----- -1.120 0.800 0.182 RESID 222 (S): 0.704 -0.131 ----- -0.361 -0.112 0.384 RESID 223 (Q): 1.082 0.023 ----- -0.072 0.011 -0.702 RESID 224 (A): -1.007 -0.036 ----- 0.091 0.240 -0.463 RESID 225 (Y): 0.523 -0.085 ----- 0.328 -0.098 0.439 RESID 226 (Y): -0.304 0.186 ----- 0.540 1.738 0.388 RESID 227 (Q): -2.525 -0.245 ----- 0.837 0.775 -0.510 RESID 228 (R): -2.665 0.179 ----- 0.261 0.906 0.031 RESID 229 (G): 0.260 ----- ----- 0.690 ----- -0.314 RESID 230 (S): 0.211 -0.472 ----- 0.249 -0.534 0.177 DATA CS_STAT_INFO N RMS: 2.155 ppm Count: 101 Average Difference: 0.271 +/- 2.149 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 108 Average Difference: 0.070 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 106 Average Difference: -0.083 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 2.514 ppm Count: 96 Average Difference: -0.378 +/- 2.498 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 101 Average Difference: -0.060 +/- 0.612 ppm