For BMRB entry 19433: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.772 -0.541 RESID 2 (A): CA 50.533 50.533 51.598 -1.065 RESID 2 (A): CB 16.644 16.644 20.425 -3.781 RESID 3 (Q): N 118.180 118.180 119.332 -1.152 RESID 3 (Q): HA 4.268 4.268 4.326 -0.058 RESID 3 (Q): CB 26.439 26.439 29.832 -3.393 RESID 3 (Q): H 8.579 8.579 8.695 -0.116 RESID 4 (D): N 120.328 120.328 119.132 1.196 RESID 4 (D): HA 4.497 4.497 4.740 -0.243 RESID 4 (D): CA 51.765 51.765 53.425 -1.660 RESID 4 (D): CB 38.522 38.522 41.352 -2.830 RESID 4 (D): H 8.061 8.061 8.230 -0.169 RESID 5 (G): N 109.114 109.114 110.189 -1.075 RESID 5 (G): CA 43.030 43.030 44.829 -1.799 RESID 5 (G): H 8.322 8.322 8.344 -0.022 RESID 6 (K): N 120.397 120.397 120.752 -0.355 RESID 6 (K): HA 4.297 4.297 4.270 0.027 RESID 6 (K): CA 53.319 53.319 55.459 -2.140 RESID 6 (K): CB 30.441 30.441 29.993 0.448 RESID 6 (K): H 8.030 8.030 7.966 0.064 RESID 7 (E): N 122.113 122.113 119.560 2.553 RESID 7 (E): HA 4.295 4.295 4.487 -0.192 RESID 7 (E): CA 53.287 53.287 56.309 -3.022 RESID 7 (E): CB 27.757 27.757 30.640 -2.883 RESID 7 (E): H 8.464 8.464 8.204 0.260 RESID 8 (T): N 114.459 114.459 111.016 3.443 RESID 8 (T): HA 4.543 4.543 4.779 -0.236 RESID 8 (T): CA 57.966 57.966 59.937 -1.971 RESID 8 (T): CB 68.123 68.123 71.626 -3.503 RESID 8 (T): H 7.984 7.984 7.448 0.536 RESID 9 (T): N 116.229 116.229 114.698 1.531 RESID 9 (T): HA 4.584 4.584 4.352 0.232 RESID 9 (T): CA 58.575 58.575 61.075 -2.500 RESID 9 (T): CB 67.866 67.866 69.755 -1.889 RESID 9 (T): H 8.140 8.140 8.347 -0.207 RESID 10 (T): N 118.509 118.509 116.330 2.179 RESID 10 (T): HA 4.563 4.563 4.664 -0.101 RESID 10 (T): CA 59.364 59.364 61.928 -2.564 RESID 10 (T): CB 68.411 68.411 70.766 -2.355 RESID 10 (T): H 8.544 8.544 8.504 0.040 RESID 11 (I): N 126.772 126.772 122.728 4.044 RESID 11 (I): HA 4.025 4.025 4.594 -0.569 RESID 11 (I): CA 57.323 57.323 59.476 -2.153 RESID 11 (I): CB 36.340 36.340 41.294 -4.954 RESID 11 (I): H 8.595 8.595 8.411 0.185 RESID 12 (R): N 125.922 125.922 126.403 -0.481 RESID 12 (R): HA 4.993 4.993 4.798 0.195 RESID 12 (R): CA 50.890 50.890 54.244 -3.354 RESID 12 (R): CB 30.964 30.964 33.172 -2.208 RESID 12 (R): H 8.031 8.031 8.323 -0.292 RESID 13 (L): N 126.771 126.771 126.532 0.239 RESID 13 (L): HA 4.943 4.943 4.567 0.376 RESID 13 (L): CA 50.626 50.626 54.426 -3.800 RESID 13 (L): CB 42.033 42.033 43.466 -1.433 RESID 13 (L): H 8.828 8.828 9.020 -0.192 RESID 14 (I): N 123.438 123.438 121.301 2.137 RESID 14 (I): HA 4.177 4.177 4.646 -0.469 RESID 14 (I): CA 58.514 58.514 60.337 -1.823 RESID 14 (I): CB 38.667 38.667 40.671 -2.004 RESID 14 (I): H 8.847 8.847 8.665 0.182 RESID 15 (N): N 123.130 123.130 123.815 -0.685 RESID 15 (N): HA 4.880 4.880 4.775 0.105 RESID 15 (N): CA 48.668 48.668 51.655 -2.987 RESID 15 (N): CB 34.821 34.821 38.195 -3.374 RESID 15 (N): H 8.446 8.446 8.960 -0.514 RESID 16 (Q): N 125.061 125.061 122.513 2.548 RESID 16 (Q): HA 4.531 4.531 3.061 1.470 RESID 16 (Q): CA 52.160 52.160 55.248 -3.088 RESID 16 (Q): CB 26.904 26.904 26.621 0.283 RESID 16 (Q): H 9.063 9.063 7.945 1.118 RESID 17 (T): N 110.936 110.936 113.215 -2.279 RESID 17 (T): HA 4.415 4.415 4.222 0.193 RESID 17 (T): CA 58.240 58.240 59.648 -1.408 RESID 17 (T): CB 67.913 67.913 70.224 -2.311 RESID 17 (T): H 7.765 7.765 7.985 -0.220 RESID 18 (Y): N 112.380 112.380 116.988 -4.608 RESID 18 (Y): HA 4.355 4.355 4.751 -0.396 RESID 18 (Y): CA 54.029 54.029 54.667 -0.638 RESID 18 (Y): CB 34.567 34.567 37.050 -2.483 RESID 18 (Y): H 6.950 6.950 7.998 -1.048 RESID 19 (F): N 119.710 119.710 116.675 3.035 RESID 19 (F): HA 4.996 4.996 4.974 0.022 RESID 19 (F): CA 52.010 52.010 54.941 -2.931 RESID 19 (F): CB 38.471 38.471 39.921 -1.450 RESID 19 (F): H 8.014 8.014 6.812 1.202 RESID 20 (N): N 117.921 117.921 117.137 0.784 RESID 20 (N): HA 4.689 4.689 5.480 -0.791 RESID 20 (N): CA 52.037 52.037 52.118 -0.081 RESID 20 (N): CB 36.306 36.306 41.679 -5.373 RESID 20 (N): H 8.724 8.724 8.524 0.200 RESID 21 (V): N 115.311 115.311 114.906 0.405 RESID 21 (V): HA 4.884 4.884 4.845 0.039 RESID 21 (V): CA 57.501 57.501 59.577 -2.076 RESID 21 (V): CB 31.845 31.845 35.985 -4.140 RESID 21 (V): H 8.186 8.186 8.889 -0.703 RESID 22 (K): N 119.772 119.772 119.097 0.675 RESID 22 (K): HA 5.002 5.002 4.745 0.257 RESID 22 (K): CA 51.533 51.533 55.975 -4.442 RESID 22 (K): CB 34.265 34.265 33.490 0.775 RESID 22 (K): H 9.331 9.331 8.493 0.838 RESID 23 (N): N 116.781 116.781 115.441 1.340 RESID 23 (N): HA 4.203 4.203 4.821 -0.618 RESID 23 (N): CA 50.933 50.933 52.752 -1.819 RESID 23 (N): CB 34.520 34.520 38.957 -4.437 RESID 23 (N): H 8.573 8.573 8.168 0.405 RESID 24 (I): N 118.303 118.303 122.280 -3.977 RESID 24 (I): HA 4.744 4.744 4.365 0.379 RESID 24 (I): CA 57.544 57.544 61.330 -3.786 RESID 24 (I): CB 36.236 36.236 38.032 -1.796 RESID 24 (I): H 8.329 8.329 7.721 0.608 RESID 25 (K): N 129.189 129.189 128.886 0.303 RESID 25 (K): HA 4.886 4.886 4.825 0.061 RESID 25 (K): CA 52.761 52.761 55.824 -3.063 RESID 25 (K): CB 31.647 31.647 33.707 -2.060 RESID 25 (K): H 9.102 9.102 8.897 0.205 RESID 26 (V): N 129.283 129.283 121.228 8.055 RESID 26 (V): HA 4.966 4.966 4.765 0.201 RESID 26 (V): CA 58.099 58.099 59.509 -1.410 RESID 26 (V): CB 31.370 31.370 34.830 -3.460 RESID 26 (V): H 9.057 9.057 8.871 0.186 RESID 27 (T): N 120.185 120.185 119.768 0.417 RESID 27 (T): HA 5.542 5.542 5.305 0.237 RESID 27 (T): CA 56.977 56.977 62.176 -5.199 RESID 27 (T): CB 68.220 68.220 71.572 -3.352 RESID 27 (T): H 9.177 9.177 8.388 0.789 RESID 28 (W): N 123.046 123.046 123.623 -0.577 RESID 28 (W): HA 5.390 5.390 5.382 0.008 RESID 28 (W): CA 53.617 53.617 55.765 -2.148 RESID 28 (W): CB 29.962 29.962 31.637 -1.675 RESID 28 (W): H 8.787 8.787 8.939 -0.152 RESID 29 (N): N 116.792 116.792 118.031 -1.239 RESID 29 (N): HA 3.416 3.416 4.705 -1.289 RESID 29 (N): CA 51.265 51.265 52.314 -1.049 RESID 29 (N): CB 34.179 34.179 40.856 -6.677 RESID 29 (N): H 8.193 8.193 7.349 0.844 RESID 30 (D): N 118.710 118.710 122.232 -3.522 RESID 30 (D): HA 4.517 4.517 4.742 -0.225 RESID 30 (D): CA 51.462 51.462 54.778 -3.316 RESID 30 (D): CB 36.498 36.498 39.314 -2.816 RESID 30 (D): H 8.937 8.937 8.523 0.414 RESID 31 (G): N 106.542 106.542 110.744 -4.202 RESID 31 (G): CA 43.466 43.466 45.014 -1.548 RESID 31 (G): H 7.594 7.594 8.010 -0.416 RESID 32 (K): N 121.904 121.904 122.897 -0.993 RESID 32 (K): HA 3.889 3.889 4.102 -0.213 RESID 32 (K): CA 52.825 52.825 54.778 -1.953 RESID 32 (K): CB 28.130 28.130 31.505 -3.375 RESID 32 (K): H 7.510 7.510 7.791 -0.281 RESID 33 (E): N 119.124 119.124 122.161 -3.037 RESID 33 (E): HA 5.280 5.280 5.222 0.058 RESID 33 (E): CA 52.331 52.331 54.126 -1.795 RESID 33 (E): CB 31.709 31.709 33.150 -1.441 RESID 33 (E): H 7.843 7.843 7.894 -0.051 RESID 34 (Q): N 123.230 123.230 117.820 5.410 RESID 34 (Q): HA 4.423 4.423 4.767 -0.344 RESID 34 (Q): CA 52.297 52.297 55.091 -2.794 RESID 34 (Q): CB 30.242 30.242 31.687 -1.445 RESID 34 (Q): H 9.114 9.114 8.962 0.152 RESID 35 (T): N 119.194 119.194 111.788 7.406 RESID 35 (T): HA 5.241 5.241 5.481 -0.240 RESID 35 (T): CA 58.075 58.075 59.648 -1.573 RESID 35 (T): CB 67.936 67.936 71.925 -3.989 RESID 35 (T): H 8.397 8.397 8.198 0.199 RESID 36 (V): N 126.317 126.317 120.907 5.410 RESID 36 (V): HA 4.166 4.166 4.262 -0.096 RESID 36 (V): CA 58.296 58.296 59.672 -1.376 RESID 36 (V): CB 31.785 31.785 34.380 -2.595 RESID 36 (V): H 8.976 8.976 8.366 0.610 RESID 37 (N): N 126.536 126.536 125.526 1.010 RESID 37 (N): HA 4.361 4.361 4.458 -0.097 RESID 37 (N): CA 55.094 55.094 55.779 -0.685 RESID 37 (N): CB 35.754 35.754 38.846 -3.092 RESID 37 (N): H 8.974 8.974 8.947 0.027 RESID 38 (T): N 112.460 112.460 111.135 1.325 RESID 38 (T): HA 4.850 4.850 4.684 0.166 RESID 38 (T): CA 58.536 58.536 61.431 -2.895 RESID 38 (T): CB 69.085 69.085 71.574 -2.489 RESID 38 (T): H 7.762 7.762 7.597 0.165 RESID 39 (L): N 126.316 126.316 125.130 1.186 RESID 39 (L): HA 4.543 4.543 4.722 -0.179 RESID 39 (L): CA 51.785 51.785 54.008 -2.223 RESID 39 (L): CB 42.341 42.341 45.562 -3.221 RESID 39 (L): H 8.572 8.572 9.150 -0.578 RESID 40 (G): N 116.669 116.669 112.018 4.651 RESID 40 (G): CA 42.265 42.265 44.834 -2.569 RESID 40 (G): H 9.303 9.303 8.452 0.851 RESID 41 (S): N 113.384 113.384 117.887 -4.503 RESID 41 (S): HA 3.612 3.612 4.415 -0.803 RESID 41 (S): CA 56.211 56.211 60.250 -4.039 RESID 41 (S): CB 60.482 60.482 62.431 -1.949 RESID 41 (S): H 7.883 7.883 8.606 -0.723 RESID 42 (H): N 120.045 120.045 119.441 0.604 RESID 42 (H): HA 4.432 4.432 4.245 0.187 RESID 42 (H): CA 55.004 55.004 58.325 -3.321 RESID 42 (H): CB 23.445 23.445 28.545 -5.100 RESID 42 (H): H 7.882 7.882 8.480 -0.598 RESID 43 (D): N 119.308 119.308 119.398 -0.090 RESID 43 (D): HA 5.037 5.037 4.795 0.242 RESID 43 (D): CA 50.078 50.078 54.438 -4.360 RESID 43 (D): CB 40.709 40.709 42.830 -2.121 RESID 43 (D): H 7.906 7.906 7.885 0.021 RESID 44 (S): N 111.544 111.544 113.149 -1.605 RESID 44 (S): HA 5.617 5.617 5.335 0.282 RESID 44 (S): CA 53.597 53.597 56.730 -3.132 RESID 44 (S): CB 65.207 65.207 66.320 -1.113 RESID 44 (S): H 8.396 8.396 8.268 0.128 RESID 45 (I): N 119.898 119.898 121.215 -1.317 RESID 45 (I): HA 4.510 4.510 4.699 -0.189 RESID 45 (I): CA 57.040 57.040 60.393 -3.353 RESID 45 (I): CB 39.246 39.246 42.246 -3.000 RESID 45 (I): H 8.726 8.726 8.647 0.079 RESID 46 (D): N 123.866 123.866 126.443 -2.577 RESID 46 (D): HA 5.521 5.521 5.519 0.002 RESID 46 (D): CA 49.373 49.373 52.611 -3.238 RESID 46 (D): CB 40.812 40.812 43.591 -2.779 RESID 46 (D): H 7.891 7.891 8.278 -0.387 RESID 47 (F): N 116.649 116.649 116.949 -0.300 RESID 47 (F): HA 4.773 4.773 4.906 -0.133 RESID 47 (F): CA 53.088 53.088 55.704 -2.616 RESID 47 (F): CB 37.740 37.740 41.114 -3.373 RESID 47 (F): H 8.654 8.654 8.257 0.397 RESID 48 (S): N 114.033 114.033 116.040 -2.007 RESID 48 (S): HA 4.729 4.729 4.584 0.145 RESID 48 (S): CA 49.403 49.403 59.256 -9.853 RESID 48 (S): CB 61.957 61.957 63.749 -1.792 RESID 48 (S): H 8.667 8.667 8.408 0.259 RESID 49 (S): N 119.169 119.169 118.812 0.357 RESID 49 (S): HA 4.357 4.357 4.365 -0.008 RESID 49 (S): CA 55.003 55.003 57.233 -2.229 RESID 49 (S): CB 61.708 61.708 64.895 -3.187 RESID 49 (S): H 8.644 8.644 8.304 0.340 RESID 50 (D): N 120.389 120.389 125.522 -5.133 RESID 50 (D): HA 4.445 4.445 4.586 -0.141 RESID 50 (D): CA 52.432 52.432 55.456 -3.024 RESID 50 (D): CB 38.122 38.122 40.461 -2.339 RESID 50 (D): H 8.743 8.743 9.409 -0.666 RESID 51 (A): N 120.149 120.149 121.070 -0.921 RESID 51 (A): HA 4.626 4.626 4.687 -0.061 RESID 51 (A): CA 48.702 48.702 51.119 -2.417 RESID 51 (A): CB 19.196 19.196 21.904 -2.708 RESID 51 (A): H 8.178 8.178 7.649 0.529 RESID 52 (G): N 106.575 106.575 107.037 -0.462 RESID 52 (G): CA 42.867 42.867 46.180 -3.313 RESID 52 (G): H 8.465 8.465 8.824 -0.359 RESID 53 (S): N 111.247 111.247 111.676 -0.429 RESID 53 (S): HA 4.371 4.371 4.684 -0.313 RESID 53 (S): CA 55.270 55.270 57.044 -1.774 RESID 53 (S): CB 61.515 61.515 65.998 -4.483 RESID 53 (S): H 7.606 7.606 7.396 0.210 RESID 54 (V): N 124.481 124.481 121.936 2.545 RESID 54 (V): HA 4.306 4.306 4.090 0.216 RESID 54 (V): CA 59.775 59.775 61.627 -1.851 RESID 54 (V): CB 29.693 29.693 34.246 -4.553 RESID 54 (V): H 8.587 8.587 8.443 0.144 RESID 55 (Y): N 122.616 122.616 119.731 2.885 RESID 55 (Y): HA 5.181 5.181 5.103 0.078 RESID 55 (Y): CA 53.682 53.682 55.603 -1.921 RESID 55 (Y): CB 36.877 36.877 39.866 -2.989 RESID 55 (Y): H 8.586 8.586 8.054 0.532 RESID 56 (K): N 121.197 121.197 118.751 2.446 RESID 56 (K): HA 4.756 4.756 4.896 -0.140 RESID 56 (K): CA 53.406 53.406 55.115 -1.709 RESID 56 (K): CB 32.473 32.473 36.306 -3.833 RESID 56 (K): H 7.276 7.276 7.571 -0.295 RESID 57 (M): N 122.040 122.040 121.419 0.621 RESID 57 (M): HA 5.440 5.440 5.171 0.269 RESID 57 (M): CA 52.893 52.893 56.115 -3.222 RESID 57 (M): CB 35.646 35.646 36.832 -1.186 RESID 57 (M): H 8.637 8.637 9.282 -0.645 RESID 58 (D): N 125.086 125.086 129.292 -4.206 RESID 58 (D): HA 5.740 5.740 5.626 0.114 RESID 58 (D): CA 50.784 50.784 53.901 -3.117 RESID 58 (D): CB 42.339 42.339 44.113 -1.774 RESID 58 (D): H 9.367 9.367 8.453 0.914 RESID 59 (V): N 120.817 120.817 121.889 -1.072 RESID 59 (V): HA 5.058 5.058 5.223 -0.165 RESID 59 (V): CA 58.103 58.103 59.125 -1.022 RESID 59 (V): CB 33.782 33.782 34.986 -1.204 RESID 59 (V): H 8.890 8.890 8.816 0.074 RESID 60 (T): N 120.028 120.028 117.489 2.539 RESID 60 (T): HA 5.125 5.125 4.924 0.201 RESID 60 (T): CA 56.923 56.923 61.622 -4.699 RESID 60 (T): CB 68.946 68.946 70.022 -1.076 RESID 60 (T): H 8.578 8.578 8.710 -0.132 RESID 61 (G): N 108.812 108.812 113.764 -4.952 RESID 61 (G): CA 43.194 43.194 43.656 -0.462 RESID 61 (G): H 7.330 7.330 8.030 -0.700 RESID 62 (T): N 111.342 111.342 113.506 -2.164 RESID 62 (T): HA 5.333 5.333 5.173 0.160 RESID 62 (T): CA 57.514 57.514 61.117 -3.603 RESID 62 (T): CB 69.348 69.348 72.989 -3.641 RESID 62 (T): H 8.013 8.013 7.779 0.234 RESID 63 (T): N 115.003 115.003 115.349 -0.346 RESID 63 (T): HA 4.751 4.751 4.249 0.502 RESID 63 (T): CA 58.700 58.700 60.669 -1.969 RESID 63 (T): CB 68.654 68.654 69.691 -1.037 RESID 63 (T): H 9.432 9.432 8.664 0.768 RESID 64 (Q): N 120.671 120.671 120.813 -0.142 RESID 64 (Q): HA 3.842 3.842 4.041 -0.199 RESID 64 (Q): CA 56.272 56.272 58.615 -2.343 RESID 64 (Q): CB 26.086 26.086 28.856 -2.770 RESID 64 (Q): H 8.037 8.037 8.429 -0.392 RESID 65 (S): N 110.096 110.096 113.120 -3.024 RESID 65 (S): HA 4.351 4.351 4.469 -0.118 RESID 65 (S): CA 55.577 55.577 57.826 -2.249 RESID 65 (S): CB 60.350 60.350 62.984 -2.634 RESID 65 (S): H 7.670 7.670 7.794 -0.124 RESID 66 (G): N 109.466 109.466 108.748 0.718 RESID 66 (G): CA 42.650 42.650 45.582 -2.932 RESID 66 (G): H 7.810 7.810 7.420 0.390 RESID 67 (E): N 121.149 121.149 120.594 0.555 RESID 67 (E): HA 4.303 4.303 4.601 -0.298 RESID 67 (E): CA 53.919 53.919 54.967 -1.048 RESID 67 (E): CB 27.030 27.030 32.817 -5.787 RESID 67 (E): H 7.518 7.518 7.895 -0.377 RESID 68 (K): N 124.553 124.553 126.647 -2.094 RESID 68 (K): HA 4.886 4.886 4.839 0.047 RESID 68 (K): CA 53.002 53.002 54.900 -1.898 RESID 68 (K): CB 31.499 31.499 33.976 -2.477 RESID 68 (K): H 8.631 8.631 8.517 0.114 RESID 69 (F): N 119.363 119.363 123.486 -4.123 RESID 69 (F): HA 5.162 5.162 5.033 0.129 RESID 69 (F): CA 52.610 52.610 55.603 -2.994 RESID 69 (F): CB 39.531 39.531 42.122 -2.591 RESID 69 (F): H 8.180 8.180 8.382 -0.202 RESID 70 (T): N 113.468 113.468 111.402 2.066 RESID 70 (T): HA 5.331 5.331 4.775 0.556 RESID 70 (T): CA 57.694 57.694 60.271 -2.577 RESID 70 (T): CB 69.969 69.969 72.244 -2.275 RESID 70 (T): H 8.623 8.623 8.688 -0.065 RESID 71 (G): N 110.469 110.469 107.732 2.737 RESID 71 (G): CA 42.758 42.758 45.293 -2.535 RESID 71 (G): H 8.955 8.955 7.684 1.271 RESID 72 (H): N 121.565 121.565 124.906 -3.341 RESID 72 (H): HA 5.286 5.286 4.858 0.428 RESID 72 (H): CA 51.920 51.920 54.821 -2.901 RESID 72 (H): CB 28.409 28.409 28.581 -0.172 RESID 72 (H): H 8.162 8.162 7.862 0.300 RESID 73 (F): N 122.114 122.114 123.677 -1.563 RESID 73 (F): HA 4.994 4.994 4.887 0.107 RESID 73 (F): CA 54.002 54.002 56.977 -2.975 RESID 73 (F): CB 40.278 40.278 42.360 -2.082 RESID 73 (F): H 9.117 9.117 9.128 -0.011 RESID 74 (K): N 122.834 122.834 121.624 1.210 RESID 74 (K): HA 4.876 4.876 4.690 0.186 RESID 74 (K): CA 52.801 52.801 56.963 -4.162 RESID 74 (K): CB 32.741 32.741 34.142 -1.401 RESID 74 (K): H 8.889 8.889 8.979 -0.090 RESID 75 (G): N 109.821 109.821 108.438 1.383 RESID 75 (G): CA 44.235 44.235 44.472 -0.237 RESID 75 (G): H 8.418 8.418 8.192 0.226 RESID 76 (L): N 119.557 119.557 120.907 -1.350 RESID 76 (L): HA 4.340 4.340 4.737 -0.397 RESID 76 (L): CA 52.374 52.374 54.830 -2.455 RESID 76 (L): CB 39.659 39.659 42.996 -3.337 RESID 76 (L): H 7.893 7.893 7.927 -0.034 RESID 77 (V): N 118.411 118.411 116.129 2.282 RESID 77 (V): HA 4.393 4.393 4.448 -0.055 RESID 77 (V): CA 58.445 58.445 60.698 -2.253 RESID 77 (V): CB 32.212 32.212 34.538 -2.326 RESID 77 (V): H 8.583 8.583 8.276 0.307 RESID 78 (G): N 111.284 111.284 107.555 3.729 RESID 78 (G): CA 41.998 41.998 44.500 -2.502 RESID 78 (G): H 8.218 8.218 8.184 0.034 RESID 79 (K): N 120.895 120.895 122.838 -1.943 RESID 79 (K): HA 4.277 4.277 4.541 -0.264 RESID 79 (K): CA 54.451 54.451 55.514 -1.063 RESID 79 (K): CB 30.277 30.277 32.505 -2.228 RESID 79 (K): H 8.347 8.347 8.337 0.010 RESID 80 (D): N 119.681 119.681 117.069 2.612 RESID 80 (D): HA 4.807 4.807 5.091 -0.284 RESID 80 (D): CA 51.234 51.234 53.451 -2.217 RESID 80 (D): CB 39.024 39.024 43.206 -4.181 RESID 80 (D): H 7.993 7.993 7.663 0.330 RESID 81 (T): N 118.659 118.659 114.154 4.505 RESID 81 (T): HA 4.076 4.076 4.579 -0.503 RESID 81 (T): CA 60.371 60.371 61.928 -1.556 RESID 81 (T): CB 67.694 67.694 72.109 -4.415 RESID 81 (T): H 8.002 8.002 8.097 -0.095 RESID 82 (R): N 127.944 127.944 123.849 4.095 RESID 82 (R): HA 4.597 4.597 5.369 -0.772 RESID 82 (R): CA 52.171 52.171 54.071 -1.900 RESID 82 (R): CB 29.608 29.608 33.652 -4.044 RESID 82 (R): H 8.183 8.183 8.549 -0.366 RESID 83 (V): N 121.617 121.617 118.424 3.193 RESID 83 (V): HA 4.064 4.064 4.259 -0.195 RESID 83 (V): CA 57.675 57.675 61.634 -3.959 RESID 83 (V): CB 30.315 30.315 35.406 -5.091 RESID 83 (V): H 8.639 8.639 8.288 0.351 RESID 84 (F): N 124.702 124.702 126.310 -1.608 RESID 84 (F): HA 4.967 4.967 4.825 0.142 RESID 84 (F): CA 53.799 53.799 54.249 -0.450 RESID 84 (F): CB 38.688 38.688 38.385 0.304 RESID 84 (F): H 9.198 9.198 8.875 0.323 RESID 85 (I): N 123.027 123.027 125.409 -2.382 RESID 85 (I): HA 4.447 4.447 4.003 0.444 RESID 85 (I): CA 57.913 57.913 62.798 -4.885 RESID 85 (I): CB 35.870 35.870 37.079 -1.209 RESID 85 (I): H 8.650 8.650 8.407 0.243 RESID 86 (E): N 124.137 124.137 124.967 -0.830 RESID 86 (E): HA 4.575 4.575 4.891 -0.316 RESID 86 (E): CA 51.531 51.531 53.943 -2.412 RESID 86 (E): CB 31.527 31.527 33.990 -2.463 RESID 86 (E): H 8.754 8.754 7.876 0.878 RESID 87 (L): N 120.087 120.087 119.076 1.011 RESID 87 (L): HA 4.861 4.861 5.117 -0.256 RESID 87 (L): CA 51.130 51.130 53.698 -2.568 RESID 87 (L): CB 41.260 41.260 44.572 -3.312 RESID 87 (L): H 8.394 8.394 8.338 0.056 RESID 88 (D): N 123.072 123.072 119.957 3.115 RESID 88 (D): HA 4.659 4.659 4.882 -0.223 RESID 88 (D): CA 49.219 49.219 52.845 -3.626 RESID 88 (D): CB 39.107 39.107 43.485 -4.378 RESID 88 (D): H 8.770 8.770 8.724 0.046 RESID 89 (E): N 117.437 117.437 117.047 0.390 RESID 89 (E): HA 4.076 4.076 3.971 0.105 RESID 89 (E): CA 55.988 55.988 59.257 -3.269 RESID 89 (E): CB 26.162 26.162 28.917 -2.755 RESID 89 (E): H 9.033 9.033 8.788 0.245 RESID 90 (N): N 118.824 118.824 118.418 0.406 RESID 90 (N): HA 4.786 4.786 4.855 -0.069 RESID 90 (N): CA 50.170 50.170 52.979 -2.809 RESID 90 (N): CB 36.696 36.696 39.751 -3.055 RESID 90 (N): H 8.351 8.351 8.231 0.120 RESID 91 (A): N 118.167 118.167 122.017 -3.850 RESID 91 (A): HA 3.752 3.752 3.840 -0.087 RESID 91 (A): CA 51.255 51.255 53.299 -2.044 RESID 91 (A): CB 13.918 13.918 17.859 -3.941 RESID 91 (A): H 8.284 8.284 7.676 0.608 RESID 92 (D): N 118.574 118.574 119.001 -0.427 RESID 92 (D): HA 4.932 4.932 4.978 -0.046 RESID 92 (D): CA 50.816 50.816 54.055 -3.239 RESID 92 (D): CB 39.170 39.170 42.324 -3.154 RESID 92 (D): H 8.215 8.215 8.134 0.081 RESID 93 (V): N 121.604 121.604 122.676 -1.072 RESID 93 (V): HA 4.069 4.069 4.091 -0.022 RESID 93 (V): CA 60.454 60.454 63.231 -2.777 RESID 93 (V): CB 28.988 28.988 30.355 -1.367 RESID 93 (V): H 8.440 8.440 8.596 -0.156 RESID 94 (Q): N 125.344 125.344 126.278 -0.934 RESID 94 (Q): HA 4.761 4.761 4.743 0.018 RESID 94 (Q): CA 50.314 50.314 53.137 -2.823 RESID 94 (Q): CB 29.399 29.399 31.435 -2.036 RESID 94 (Q): H 8.958 8.958 8.121 0.837 RESID 95 (V): N 119.370 119.370 117.488 1.882 RESID 95 (V): HA 5.061 5.061 4.323 0.738 RESID 95 (V): CA 57.280 57.280 61.631 -4.351 RESID 95 (V): CB 30.926 30.926 34.890 -3.964 RESID 95 (V): H 8.420 8.420 8.295 0.125 RESID 96 (F): N 126.219 126.219 127.133 -0.914 RESID 96 (F): HA 5.032 5.032 5.120 -0.088 RESID 96 (F): CA 53.890 53.890 56.130 -2.240 RESID 96 (F): CB 40.503 40.503 44.092 -3.589 RESID 96 (F): H 9.314 9.314 9.047 0.267 RESID 97 (I): N 123.424 123.424 115.719 7.705 RESID 97 (I): HA 4.814 4.814 4.104 0.710 RESID 97 (I): CA 55.066 55.066 57.564 -2.498 RESID 97 (I): CB 37.277 37.277 40.503 -3.226 RESID 97 (I): H 7.613 7.613 6.564 1.049 RESID 98 (P): HA 4.270 4.270 4.428 -0.158 RESID 98 (P): CA 59.998 59.998 61.864 -1.867 RESID 98 (P): CB 29.657 29.657 30.000 -0.343 RESID 99 (Q): N 121.028 121.028 120.937 0.091 RESID 99 (Q): HA 4.455 4.455 4.306 0.149 RESID 99 (Q): CA 52.620 52.620 54.798 -2.178 RESID 99 (Q): CB 28.443 28.443 29.524 -1.081 RESID 99 (Q): H 8.507 8.507 7.684 0.823 RESID 100 (G): N 110.029 110.029 109.083 0.946 RESID 100 (G): CA 42.628 42.628 45.564 -2.936 RESID 100 (G): H 8.356 8.356 8.694 -0.338 RESID 101 (E): N 120.385 120.385 120.098 0.287 RESID 101 (E): HA 4.291 4.291 4.235 0.056 RESID 101 (E): CA 53.751 53.751 55.755 -2.004 RESID 101 (E): CB 27.830 27.830 29.529 -1.699 RESID 101 (E): H 8.378 8.378 8.372 0.006 RESID 102 (I): N 120.838 120.838 122.969 -2.131 RESID 102 (I): HA 4.166 4.166 4.067 0.099 RESID 102 (I): CA 58.368 58.368 61.332 -2.964 RESID 102 (I): CB 36.713 36.713 37.083 -0.370 RESID 102 (I): H 8.168 8.168 7.724 0.444 N HA C CA CB H RESID 3 (Q): -1.152 -0.058 ----- ----- -3.393 -0.116 RESID 4 (D): 1.196 -0.243 ----- -1.660 -2.830 -0.169 RESID 5 (G): -1.075 ----- ----- -1.799 ----- -0.022 RESID 6 (K): -0.355 0.027 ----- -2.140 0.448 0.064 RESID 7 (E): 2.553 -0.192 ----- -3.022 -2.883 0.260 RESID 8 (T): 3.443 -0.236 ----- -1.971 -3.503 0.536 RESID 9 (T): 1.531 0.232 ----- -2.500 -1.889 -0.207 RESID 10 (T): 2.179 -0.101 ----- -2.564 -2.355 0.040 RESID 11 (I): 4.044 -0.569 ----- -2.153 -4.954 0.185 RESID 12 (R): -0.481 0.195 ----- -3.354 -2.208 -0.292 RESID 13 (L): 0.239 0.376 ----- -3.800 -1.433 -0.192 RESID 14 (I): 2.137 -0.469 ----- -1.823 -2.004 0.182 RESID 15 (N): -0.685 0.105 ----- -2.987 -3.374 -0.514 RESID 16 (Q): 2.548 1.470 ----- -3.088 0.283 1.118 RESID 17 (T): -2.279 0.193 ----- -1.408 -2.311 -0.220 RESID 18 (Y): -4.608 -0.396 ----- -0.638 -2.483 -1.048 RESID 19 (F): 3.035 0.022 ----- -2.931 -1.450 1.202 RESID 20 (N): 0.784 -0.791 ----- -0.081 -5.373 0.200 RESID 21 (V): 0.405 0.039 ----- -2.076 -4.140 -0.703 RESID 22 (K): 0.675 0.257 ----- -4.442 0.775 0.838 RESID 23 (N): 1.340 -0.618 ----- -1.819 -4.437 0.405 RESID 24 (I): -3.977 0.379 ----- -3.786 -1.796 0.608 RESID 25 (K): 0.303 0.061 ----- -3.063 -2.060 0.205 RESID 26 (V): 8.055 0.201 ----- -1.410 -3.460 0.186 RESID 27 (T): 0.417 0.237 ----- -5.199 -3.352 0.789 RESID 28 (W): -0.577 0.008 ----- -2.148 -1.675 -0.152 RESID 29 (N): -1.239 -1.289 ----- -1.049 -6.677 0.844 RESID 30 (D): -3.522 -0.225 ----- -3.316 -2.816 0.414 RESID 31 (G): -4.202 ----- ----- -1.548 ----- -0.416 RESID 32 (K): -0.993 -0.213 ----- -1.953 -3.375 -0.281 RESID 33 (E): -3.037 0.058 ----- -1.795 -1.441 -0.051 RESID 34 (Q): 5.410 -0.344 ----- -2.794 -1.445 0.152 RESID 35 (T): 7.406 -0.240 ----- -1.573 -3.989 0.199 RESID 36 (V): 5.410 -0.096 ----- -1.376 -2.595 0.610 RESID 37 (N): 1.010 -0.097 ----- -0.685 -3.092 0.027 RESID 38 (T): 1.325 0.166 ----- -2.895 -2.489 0.165 RESID 39 (L): 1.186 -0.179 ----- -2.223 -3.221 -0.578 RESID 40 (G): 4.651 ----- ----- -2.569 ----- 0.851 RESID 41 (S): -4.503 -0.803 ----- -4.039 -1.949 -0.723 RESID 42 (H): 0.604 0.187 ----- -3.321 -5.100 -0.598 RESID 43 (D): -0.090 0.242 ----- -4.360 -2.121 0.021 RESID 44 (S): -1.605 0.282 ----- -3.132 -1.113 0.128 RESID 45 (I): -1.317 -0.189 ----- -3.353 -3.000 0.079 RESID 46 (D): -2.577 0.002 ----- -3.238 -2.779 -0.387 RESID 47 (F): -0.300 -0.133 ----- -2.616 -3.373 0.397 RESID 48 (S): -2.007 0.145 ----- -9.853 -1.792 0.259 RESID 49 (S): 0.357 -0.008 ----- -2.229 -3.187 0.340 RESID 50 (D): -5.133 -0.141 ----- -3.024 -2.339 -0.666 RESID 51 (A): -0.921 -0.061 ----- -2.417 -2.708 0.529 RESID 52 (G): -0.462 ----- ----- -3.313 ----- -0.359 RESID 53 (S): -0.429 -0.313 ----- -1.774 -4.483 0.210 RESID 54 (V): 2.545 0.216 ----- -1.851 -4.553 0.144 RESID 55 (Y): 2.885 0.078 ----- -1.921 -2.989 0.532 RESID 56 (K): 2.446 -0.140 ----- -1.709 -3.833 -0.295 RESID 57 (M): 0.621 0.269 ----- -3.222 -1.186 -0.645 RESID 58 (D): -4.206 0.114 ----- -3.117 -1.774 0.914 RESID 59 (V): -1.072 -0.165 ----- -1.022 -1.204 0.074 RESID 60 (T): 2.539 0.201 ----- -4.699 -1.076 -0.132 RESID 61 (G): -4.952 ----- ----- -0.462 ----- -0.700 RESID 62 (T): -2.164 0.160 ----- -3.603 -3.641 0.234 RESID 63 (T): -0.346 0.502 ----- -1.969 -1.037 0.768 RESID 64 (Q): -0.142 -0.199 ----- -2.343 -2.770 -0.392 RESID 65 (S): -3.024 -0.118 ----- -2.249 -2.634 -0.124 RESID 66 (G): 0.718 ----- ----- -2.932 ----- 0.390 RESID 67 (E): 0.555 -0.298 ----- -1.048 -5.787 -0.377 RESID 68 (K): -2.094 0.047 ----- -1.898 -2.477 0.114 RESID 69 (F): -4.123 0.129 ----- -2.994 -2.591 -0.202 RESID 70 (T): 2.066 0.556 ----- -2.577 -2.275 -0.065 RESID 71 (G): 2.737 ----- ----- -2.535 ----- 1.271 RESID 72 (H): -3.341 0.428 ----- -2.901 -0.172 0.300 RESID 73 (F): -1.563 0.107 ----- -2.975 -2.082 -0.011 RESID 74 (K): 1.210 0.186 ----- -4.162 -1.401 -0.090 RESID 75 (G): 1.383 ----- ----- -0.237 ----- 0.226 RESID 76 (L): -1.350 -0.397 ----- -2.455 -3.337 -0.034 RESID 77 (V): 2.282 -0.055 ----- -2.253 -2.326 0.307 RESID 78 (G): 3.729 ----- ----- -2.502 ----- 0.034 RESID 79 (K): -1.943 -0.264 ----- -1.063 -2.228 0.010 RESID 80 (D): 2.612 -0.284 ----- -2.217 -4.181 0.330 RESID 81 (T): 4.505 -0.503 ----- -1.556 -4.415 -0.095 RESID 82 (R): 4.095 -0.772 ----- -1.900 -4.044 -0.366 RESID 83 (V): 3.193 -0.195 ----- -3.959 -5.091 0.351 RESID 84 (F): -1.608 0.142 ----- -0.450 0.304 0.323 RESID 85 (I): -2.382 0.444 ----- -4.885 -1.209 0.243 RESID 86 (E): -0.830 -0.316 ----- -2.412 -2.463 0.878 RESID 87 (L): 1.011 -0.256 ----- -2.568 -3.312 0.056 RESID 88 (D): 3.115 -0.223 ----- -3.626 -4.378 0.046 RESID 89 (E): 0.390 0.105 ----- -3.269 -2.755 0.245 RESID 90 (N): 0.406 -0.069 ----- -2.809 -3.055 0.120 RESID 91 (A): -3.850 -0.087 ----- -2.044 -3.941 0.608 RESID 92 (D): -0.427 -0.046 ----- -3.239 -3.154 0.081 RESID 93 (V): -1.072 -0.022 ----- -2.777 -1.367 -0.156 RESID 94 (Q): -0.934 0.018 ----- -2.823 -2.036 0.837 RESID 95 (V): 1.882 0.738 ----- -4.351 -3.964 0.125 RESID 96 (F): -0.914 -0.088 ----- -2.240 -3.589 0.267 RESID 97 (I): 7.705 0.710 ----- -2.498 -3.226 1.049 RESID 98 (P): ----- -0.158 ----- -1.867 -0.343 ----- RESID 99 (Q): 0.091 0.149 ----- -2.178 -1.081 0.823 RESID 100 (G): 0.946 ----- ----- -2.936 ----- -0.338 RESID 101 (E): 0.287 0.056 ----- -2.004 -1.699 0.006 RESID 102 (I): -2.131 0.099 ----- -2.964 -0.370 0.444 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 99 Average Difference: -0.265 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 91 Average Difference: 0.031 +/- 0.363 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: 2.845 ppm Count: 100 Average Difference: 2.556 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 3.001 ppm Count: 91 Average Difference: 2.653 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 99 Average Difference: -0.126 +/- 0.457 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.337 -0.106 RESID 2 (A): CA 50.533 50.533 51.723 -1.190 RESID 2 (A): CB 16.644 16.644 20.152 -3.508 RESID 3 (Q): N 118.180 118.180 119.198 -1.018 RESID 3 (Q): HA 4.268 4.268 4.224 0.044 RESID 3 (Q): CB 26.439 26.439 28.920 -2.481 RESID 3 (Q): H 8.579 8.579 8.604 -0.025 RESID 4 (D): N 120.328 120.328 117.637 2.691 RESID 4 (D): HA 4.497 4.497 4.838 -0.341 RESID 4 (D): CA 51.765 51.765 53.831 -2.066 RESID 4 (D): CB 38.522 38.522 40.961 -2.439 RESID 4 (D): H 8.061 8.061 8.049 0.012 RESID 5 (G): N 109.114 109.114 109.305 -0.191 RESID 5 (G): CA 43.030 43.030 45.614 -2.584 RESID 5 (G): H 8.322 8.322 7.968 0.354 RESID 6 (K): N 120.397 120.397 122.414 -2.017 RESID 6 (K): HA 4.297 4.297 4.477 -0.180 RESID 6 (K): CA 53.319 53.319 56.734 -3.415 RESID 6 (K): CB 30.441 30.441 32.828 -2.386 RESID 6 (K): H 8.030 8.030 8.248 -0.218 RESID 7 (E): N 122.113 122.113 120.672 1.441 RESID 7 (E): HA 4.295 4.295 4.584 -0.289 RESID 7 (E): CA 53.287 53.287 56.179 -2.892 RESID 7 (E): CB 27.757 27.757 30.562 -2.805 RESID 7 (E): H 8.464 8.464 8.732 -0.268 RESID 8 (T): N 114.459 114.459 111.557 2.902 RESID 8 (T): HA 4.543 4.543 5.128 -0.585 RESID 8 (T): CA 57.966 57.966 59.955 -1.989 RESID 8 (T): CB 68.123 68.123 71.650 -3.527 RESID 8 (T): H 7.984 7.984 7.589 0.395 RESID 9 (T): N 116.229 116.229 116.998 -0.769 RESID 9 (T): HA 4.584 4.584 4.469 0.115 RESID 9 (T): CA 58.575 58.575 61.065 -2.490 RESID 9 (T): CB 67.866 67.866 69.881 -2.015 RESID 9 (T): H 8.140 8.140 8.661 -0.521 RESID 10 (T): N 118.509 118.509 122.104 -3.595 RESID 10 (T): HA 4.563 4.563 4.534 0.029 RESID 10 (T): CA 59.364 59.364 63.526 -4.162 RESID 10 (T): CB 68.411 68.411 69.226 -0.815 RESID 10 (T): H 8.544 8.544 8.259 0.285 RESID 11 (I): N 126.772 126.772 123.747 3.025 RESID 11 (I): HA 4.025 4.025 4.711 -0.686 RESID 11 (I): CA 57.323 57.323 59.456 -2.133 RESID 11 (I): CB 36.340 36.340 40.713 -4.373 RESID 11 (I): H 8.595 8.595 8.320 0.275 RESID 12 (R): N 125.922 125.922 121.193 4.729 RESID 12 (R): HA 4.993 4.993 4.631 0.362 RESID 12 (R): CA 50.890 50.890 54.871 -3.981 RESID 12 (R): CB 30.964 30.964 34.026 -3.062 RESID 12 (R): H 8.031 8.031 8.341 -0.310 RESID 13 (L): N 126.771 126.771 125.056 1.715 RESID 13 (L): HA 4.943 4.943 4.720 0.223 RESID 13 (L): CA 50.626 50.626 53.781 -3.155 RESID 13 (L): CB 42.033 42.033 45.009 -2.976 RESID 13 (L): H 8.828 8.828 9.008 -0.180 RESID 14 (I): N 123.438 123.438 121.109 2.329 RESID 14 (I): HA 4.177 4.177 4.587 -0.410 RESID 14 (I): CA 58.514 58.514 60.721 -2.207 RESID 14 (I): CB 38.667 38.667 41.422 -2.755 RESID 14 (I): H 8.847 8.847 9.217 -0.370 RESID 15 (N): N 123.130 123.130 123.605 -0.475 RESID 15 (N): HA 4.880 4.880 4.972 -0.092 RESID 15 (N): CA 48.668 48.668 51.772 -3.104 RESID 15 (N): CB 34.821 34.821 39.012 -4.191 RESID 15 (N): H 8.446 8.446 9.203 -0.757 RESID 16 (Q): N 125.061 125.061 121.519 3.542 RESID 16 (Q): HA 4.531 4.531 3.410 1.121 RESID 16 (Q): CA 52.160 52.160 55.015 -2.855 RESID 16 (Q): CB 26.904 26.904 26.966 -0.062 RESID 16 (Q): H 9.063 9.063 8.135 0.928 RESID 17 (T): N 110.936 110.936 111.852 -0.916 RESID 17 (T): HA 4.415 4.415 4.158 0.257 RESID 17 (T): CA 58.240 58.240 59.386 -1.147 RESID 17 (T): CB 67.913 67.913 69.879 -1.966 RESID 17 (T): H 7.765 7.765 7.868 -0.103 RESID 18 (Y): N 112.380 112.380 115.666 -3.286 RESID 18 (Y): HA 4.355 4.355 4.711 -0.356 RESID 18 (Y): CA 54.029 54.029 56.515 -2.486 RESID 18 (Y): CB 34.567 34.567 37.607 -3.040 RESID 18 (Y): H 6.950 6.950 7.467 -0.517 RESID 19 (F): N 119.710 119.710 115.428 4.282 RESID 19 (F): HA 4.996 4.996 5.032 -0.036 RESID 19 (F): CA 52.010 52.010 54.259 -2.249 RESID 19 (F): CB 38.471 38.471 40.795 -2.325 RESID 19 (F): H 8.014 8.014 6.519 1.495 RESID 20 (N): N 117.921 117.921 117.633 0.288 RESID 20 (N): HA 4.689 4.689 5.428 -0.739 RESID 20 (N): CA 52.037 52.037 52.321 -0.284 RESID 20 (N): CB 36.306 36.306 40.967 -4.661 RESID 20 (N): H 8.724 8.724 8.499 0.225 RESID 21 (V): N 115.311 115.311 114.200 1.111 RESID 21 (V): HA 4.884 4.884 5.043 -0.159 RESID 21 (V): CA 57.501 57.501 59.636 -2.135 RESID 21 (V): CB 31.845 31.845 36.132 -4.287 RESID 21 (V): H 8.186 8.186 9.083 -0.897 RESID 22 (K): N 119.772 119.772 120.100 -0.328 RESID 22 (K): HA 5.002 5.002 4.786 0.216 RESID 22 (K): CA 51.533 51.533 55.986 -4.454 RESID 22 (K): CB 34.265 34.265 33.588 0.677 RESID 22 (K): H 9.331 9.331 8.268 1.063 RESID 23 (N): N 116.781 116.781 114.399 2.382 RESID 23 (N): HA 4.203 4.203 4.767 -0.564 RESID 23 (N): CA 50.933 50.933 52.813 -1.880 RESID 23 (N): CB 34.520 34.520 38.434 -3.914 RESID 23 (N): H 8.573 8.573 8.061 0.512 RESID 24 (I): N 118.303 118.303 121.559 -3.256 RESID 24 (I): HA 4.744 4.744 4.217 0.527 RESID 24 (I): CA 57.544 57.544 61.178 -3.634 RESID 24 (I): CB 36.236 36.236 37.977 -1.741 RESID 24 (I): H 8.329 8.329 7.716 0.613 RESID 25 (K): N 129.189 129.189 128.793 0.396 RESID 25 (K): HA 4.886 4.886 4.753 0.133 RESID 25 (K): CA 52.761 52.761 55.835 -3.074 RESID 25 (K): CB 31.647 31.647 33.373 -1.726 RESID 25 (K): H 9.102 9.102 8.758 0.344 RESID 26 (V): N 129.283 129.283 125.122 4.161 RESID 26 (V): HA 4.966 4.966 4.666 0.300 RESID 26 (V): CA 58.099 58.099 60.972 -2.873 RESID 26 (V): CB 31.370 31.370 35.604 -4.234 RESID 26 (V): H 9.057 9.057 8.976 0.081 RESID 27 (T): N 120.185 120.185 120.968 -0.783 RESID 27 (T): HA 5.542 5.542 5.110 0.432 RESID 27 (T): CA 56.977 56.977 62.302 -5.325 RESID 27 (T): CB 68.220 68.220 71.637 -3.417 RESID 27 (T): H 9.177 9.177 8.445 0.732 RESID 28 (W): N 123.046 123.046 123.852 -0.806 RESID 28 (W): HA 5.390 5.390 5.310 0.080 RESID 28 (W): CA 53.617 53.617 55.982 -2.365 RESID 28 (W): CB 29.962 29.962 30.956 -0.994 RESID 28 (W): H 8.787 8.787 8.018 0.769 RESID 29 (N): N 116.792 116.792 117.815 -1.023 RESID 29 (N): HA 3.416 3.416 4.629 -1.213 RESID 29 (N): CA 51.265 51.265 52.699 -1.434 RESID 29 (N): CB 34.179 34.179 40.166 -5.987 RESID 29 (N): H 8.193 8.193 7.573 0.620 RESID 30 (D): N 118.710 118.710 119.465 -0.755 RESID 30 (D): HA 4.517 4.517 4.847 -0.330 RESID 30 (D): CA 51.462 51.462 54.667 -3.205 RESID 30 (D): CB 36.498 36.498 41.174 -4.676 RESID 30 (D): H 8.937 8.937 8.497 0.440 RESID 31 (G): N 106.542 106.542 106.083 0.459 RESID 31 (G): CA 43.466 43.466 44.988 -1.522 RESID 31 (G): H 7.594 7.594 7.594 -0.000 RESID 32 (K): N 121.904 121.904 123.793 -1.889 RESID 32 (K): HA 3.889 3.889 4.039 -0.150 RESID 32 (K): CA 52.825 52.825 55.797 -2.973 RESID 32 (K): CB 28.130 28.130 31.726 -3.596 RESID 32 (K): H 7.510 7.510 7.832 -0.322 RESID 33 (E): N 119.124 119.124 121.450 -2.326 RESID 33 (E): HA 5.280 5.280 4.760 0.520 RESID 33 (E): CA 52.331 52.331 54.445 -2.114 RESID 33 (E): CB 31.709 31.709 33.373 -1.664 RESID 33 (E): H 7.843 7.843 8.025 -0.182 RESID 34 (Q): N 123.230 123.230 118.338 4.892 RESID 34 (Q): HA 4.423 4.423 4.835 -0.412 RESID 34 (Q): CA 52.297 52.297 54.542 -2.245 RESID 34 (Q): CB 30.242 30.242 31.617 -1.375 RESID 34 (Q): H 9.114 9.114 8.899 0.215 RESID 35 (T): N 119.194 119.194 111.660 7.534 RESID 35 (T): HA 5.241 5.241 5.377 -0.136 RESID 35 (T): CA 58.075 58.075 59.975 -1.900 RESID 35 (T): CB 67.936 67.936 71.138 -3.202 RESID 35 (T): H 8.397 8.397 8.141 0.256 RESID 36 (V): N 126.317 126.317 125.033 1.284 RESID 36 (V): HA 4.166 4.166 3.884 0.282 RESID 36 (V): CA 58.296 58.296 62.266 -3.970 RESID 36 (V): CB 31.785 31.785 32.479 -0.694 RESID 36 (V): H 8.976 8.976 8.563 0.413 RESID 37 (N): N 126.536 126.536 125.635 0.901 RESID 37 (N): HA 4.361 4.361 4.473 -0.112 RESID 37 (N): CA 55.094 55.094 56.007 -0.913 RESID 37 (N): CB 35.754 35.754 38.671 -2.917 RESID 37 (N): H 8.974 8.974 8.861 0.113 RESID 38 (T): N 112.460 112.460 111.720 0.740 RESID 38 (T): HA 4.850 4.850 4.842 0.008 RESID 38 (T): CA 58.536 58.536 61.813 -3.277 RESID 38 (T): CB 69.085 69.085 71.950 -2.865 RESID 38 (T): H 7.762 7.762 7.694 0.068 RESID 39 (L): N 126.316 126.316 124.825 1.491 RESID 39 (L): HA 4.543 4.543 4.790 -0.247 RESID 39 (L): CA 51.785 51.785 54.453 -2.668 RESID 39 (L): CB 42.341 42.341 46.160 -3.818 RESID 39 (L): H 8.572 8.572 9.072 -0.500 RESID 40 (G): N 116.669 116.669 112.187 4.482 RESID 40 (G): CA 42.265 42.265 44.310 -2.045 RESID 40 (G): H 9.303 9.303 8.469 0.834 RESID 41 (S): N 113.384 113.384 116.483 -3.099 RESID 41 (S): HA 3.612 3.612 4.026 -0.414 RESID 41 (S): CA 56.211 56.211 59.593 -3.382 RESID 41 (S): CB 60.482 60.482 63.441 -2.959 RESID 41 (S): H 7.883 7.883 8.438 -0.555 RESID 42 (H): N 120.045 120.045 117.662 2.383 RESID 42 (H): HA 4.432 4.432 4.131 0.301 RESID 42 (H): CA 55.004 55.004 57.703 -2.699 RESID 42 (H): CB 23.445 23.445 28.400 -4.955 RESID 42 (H): H 7.882 7.882 8.935 -1.053 RESID 43 (D): N 119.308 119.308 120.876 -1.568 RESID 43 (D): HA 5.037 5.037 4.793 0.244 RESID 43 (D): CA 50.078 50.078 54.860 -4.782 RESID 43 (D): CB 40.709 40.709 42.304 -1.595 RESID 43 (D): H 7.906 7.906 7.947 -0.041 RESID 44 (S): N 111.544 111.544 113.871 -2.327 RESID 44 (S): HA 5.617 5.617 5.224 0.393 RESID 44 (S): CA 53.597 53.597 56.865 -3.268 RESID 44 (S): CB 65.207 65.207 66.485 -1.278 RESID 44 (S): H 8.396 8.396 8.353 0.043 RESID 45 (I): N 119.898 119.898 120.673 -0.775 RESID 45 (I): HA 4.510 4.510 4.542 -0.032 RESID 45 (I): CA 57.040 57.040 60.809 -3.769 RESID 45 (I): CB 39.246 39.246 42.389 -3.143 RESID 45 (I): H 8.726 8.726 9.140 -0.414 RESID 46 (D): N 123.866 123.866 127.416 -3.550 RESID 46 (D): HA 5.521 5.521 4.854 0.667 RESID 46 (D): CA 49.373 49.373 52.614 -3.241 RESID 46 (D): CB 40.812 40.812 40.181 0.631 RESID 46 (D): H 7.891 7.891 8.347 -0.456 RESID 47 (F): N 116.649 116.649 120.015 -3.366 RESID 47 (F): HA 4.773 4.773 4.848 -0.075 RESID 47 (F): CA 53.088 53.088 55.302 -2.214 RESID 47 (F): CB 37.740 37.740 40.899 -3.159 RESID 47 (F): H 8.654 8.654 7.201 1.453 RESID 48 (S): N 114.033 114.033 116.284 -2.251 RESID 48 (S): HA 4.729 4.729 4.416 0.313 RESID 48 (S): CA 49.403 49.403 57.541 -8.138 RESID 48 (S): CB 61.957 61.957 64.193 -2.236 RESID 48 (S): H 8.667 8.667 8.439 0.228 RESID 49 (S): N 119.169 119.169 115.609 3.560 RESID 49 (S): HA 4.357 4.357 4.367 -0.010 RESID 49 (S): CA 55.003 55.003 56.828 -1.825 RESID 49 (S): CB 61.708 61.708 65.277 -3.569 RESID 49 (S): H 8.644 8.644 8.034 0.610 RESID 50 (D): N 120.389 120.389 122.408 -2.019 RESID 50 (D): HA 4.445 4.445 4.589 -0.144 RESID 50 (D): CA 52.432 52.432 54.285 -1.853 RESID 50 (D): CB 38.122 38.122 40.433 -2.311 RESID 50 (D): H 8.743 8.743 8.882 -0.139 RESID 51 (A): N 120.149 120.149 120.791 -0.642 RESID 51 (A): HA 4.626 4.626 4.657 -0.031 RESID 51 (A): CA 48.702 48.702 50.991 -2.289 RESID 51 (A): CB 19.196 19.196 22.137 -2.941 RESID 51 (A): H 8.178 8.178 7.114 1.064 RESID 52 (G): N 106.575 106.575 106.788 -0.213 RESID 52 (G): CA 42.867 42.867 45.750 -2.883 RESID 52 (G): H 8.465 8.465 8.808 -0.343 RESID 53 (S): N 111.247 111.247 113.499 -2.252 RESID 53 (S): HA 4.371 4.371 4.600 -0.229 RESID 53 (S): CA 55.270 55.270 57.151 -1.881 RESID 53 (S): CB 61.515 61.515 66.180 -4.665 RESID 53 (S): H 7.606 7.606 7.434 0.172 RESID 54 (V): N 124.481 124.481 121.771 2.710 RESID 54 (V): HA 4.306 4.306 4.188 0.118 RESID 54 (V): CA 59.775 59.775 61.553 -1.778 RESID 54 (V): CB 29.693 29.693 34.944 -5.251 RESID 54 (V): H 8.587 8.587 8.574 0.013 RESID 55 (Y): N 122.616 122.616 118.363 4.253 RESID 55 (Y): HA 5.181 5.181 5.188 -0.007 RESID 55 (Y): CA 53.682 53.682 55.142 -1.460 RESID 55 (Y): CB 36.877 36.877 39.677 -2.800 RESID 55 (Y): H 8.586 8.586 7.991 0.595 RESID 56 (K): N 121.197 121.197 118.916 2.281 RESID 56 (K): HA 4.756 4.756 4.884 -0.128 RESID 56 (K): CA 53.406 53.406 55.501 -2.095 RESID 56 (K): CB 32.473 32.473 36.334 -3.861 RESID 56 (K): H 7.276 7.276 7.524 -0.248 RESID 57 (M): N 122.040 122.040 122.088 -0.048 RESID 57 (M): HA 5.440 5.440 5.171 0.269 RESID 57 (M): CA 52.893 52.893 55.871 -2.978 RESID 57 (M): CB 35.646 35.646 37.717 -2.071 RESID 57 (M): H 8.637 8.637 8.982 -0.345 RESID 58 (D): N 125.086 125.086 128.538 -3.452 RESID 58 (D): HA 5.740 5.740 5.006 0.734 RESID 58 (D): CA 50.784 50.784 53.507 -2.723 RESID 58 (D): CB 42.339 42.339 43.370 -1.031 RESID 58 (D): H 9.367 9.367 8.695 0.672 RESID 59 (V): N 120.817 120.817 123.351 -2.534 RESID 59 (V): HA 5.058 5.058 4.338 0.720 RESID 59 (V): CA 58.103 58.103 60.908 -2.805 RESID 59 (V): CB 33.782 33.782 33.384 0.398 RESID 59 (V): H 8.890 8.890 8.568 0.322 RESID 60 (T): N 120.028 120.028 120.125 -0.097 RESID 60 (T): HA 5.125 5.125 5.070 0.055 RESID 60 (T): CA 56.923 56.923 60.642 -3.719 RESID 60 (T): CB 68.946 68.946 70.226 -1.280 RESID 60 (T): H 8.578 8.578 8.355 0.223 RESID 61 (G): N 108.812 108.812 112.980 -4.168 RESID 61 (G): CA 43.194 43.194 44.167 -0.973 RESID 61 (G): H 7.330 7.330 8.325 -0.995 RESID 62 (T): N 111.342 111.342 114.108 -2.766 RESID 62 (T): HA 5.333 5.333 5.174 0.159 RESID 62 (T): CA 57.514 57.514 60.913 -3.399 RESID 62 (T): CB 69.348 69.348 72.690 -3.342 RESID 62 (T): H 8.013 8.013 7.741 0.272 RESID 63 (T): N 115.003 115.003 115.780 -0.777 RESID 63 (T): HA 4.751 4.751 4.536 0.215 RESID 63 (T): CA 58.700 58.700 60.600 -1.901 RESID 63 (T): CB 68.654 68.654 69.743 -1.089 RESID 63 (T): H 9.432 9.432 8.771 0.661 RESID 64 (Q): N 120.671 120.671 121.112 -0.441 RESID 64 (Q): HA 3.842 3.842 4.042 -0.200 RESID 64 (Q): CA 56.272 56.272 59.029 -2.757 RESID 64 (Q): CB 26.086 26.086 28.525 -2.439 RESID 64 (Q): H 8.037 8.037 8.581 -0.544 RESID 65 (S): N 110.096 110.096 112.380 -2.284 RESID 65 (S): HA 4.351 4.351 4.398 -0.047 RESID 65 (S): CA 55.577 55.577 58.148 -2.571 RESID 65 (S): CB 60.350 60.350 63.494 -3.144 RESID 65 (S): H 7.670 7.670 7.574 0.096 RESID 66 (G): N 109.466 109.466 108.522 0.944 RESID 66 (G): CA 42.650 42.650 45.107 -2.457 RESID 66 (G): H 7.810 7.810 7.658 0.152 RESID 67 (E): N 121.149 121.149 120.865 0.284 RESID 67 (E): HA 4.303 4.303 4.264 0.039 RESID 67 (E): CA 53.919 53.919 56.432 -2.513 RESID 67 (E): CB 27.030 27.030 30.665 -3.635 RESID 67 (E): H 7.518 7.518 7.726 -0.208 RESID 68 (K): N 124.553 124.553 125.030 -0.477 RESID 68 (K): HA 4.886 4.886 4.762 0.124 RESID 68 (K): CA 53.002 53.002 55.921 -2.919 RESID 68 (K): CB 31.499 31.499 34.514 -3.014 RESID 68 (K): H 8.631 8.631 8.402 0.229 RESID 69 (F): N 119.363 119.363 119.864 -0.501 RESID 69 (F): HA 5.162 5.162 5.021 0.141 RESID 69 (F): CA 52.610 52.610 55.450 -2.840 RESID 69 (F): CB 39.531 39.531 41.434 -1.903 RESID 69 (F): H 8.180 8.180 8.421 -0.241 RESID 70 (T): N 113.468 113.468 112.271 1.197 RESID 70 (T): HA 5.331 5.331 4.841 0.490 RESID 70 (T): CA 57.694 57.694 59.793 -2.099 RESID 70 (T): CB 69.969 69.969 72.492 -2.522 RESID 70 (T): H 8.623 8.623 8.464 0.159 RESID 71 (G): N 110.469 110.469 107.580 2.889 RESID 71 (G): CA 42.758 42.758 44.212 -1.454 RESID 71 (G): H 8.955 8.955 8.084 0.871 RESID 72 (H): N 121.565 121.565 119.309 2.256 RESID 72 (H): HA 5.286 5.286 4.064 1.222 RESID 72 (H): CA 51.920 51.920 56.825 -4.905 RESID 72 (H): CB 28.409 28.409 26.297 2.112 RESID 72 (H): H 8.162 8.162 7.519 0.643 RESID 73 (F): N 122.114 122.114 122.661 -0.547 RESID 73 (F): HA 4.994 4.994 4.804 0.190 RESID 73 (F): CA 54.002 54.002 56.403 -2.401 RESID 73 (F): CB 40.278 40.278 42.662 -2.384 RESID 73 (F): H 9.117 9.117 8.884 0.233 RESID 74 (K): N 122.834 122.834 120.094 2.740 RESID 74 (K): HA 4.876 4.876 4.765 0.111 RESID 74 (K): CA 52.801 52.801 55.034 -2.233 RESID 74 (K): CB 32.741 32.741 35.354 -2.613 RESID 74 (K): H 8.889 8.889 8.499 0.390 RESID 75 (G): N 109.821 109.821 110.723 -0.902 RESID 75 (G): CA 44.235 44.235 45.610 -1.375 RESID 75 (G): H 8.418 8.418 8.362 0.056 RESID 76 (L): N 119.557 119.557 120.866 -1.309 RESID 76 (L): HA 4.340 4.340 4.754 -0.414 RESID 76 (L): CA 52.374 52.374 54.135 -1.761 RESID 76 (L): CB 39.659 39.659 43.041 -3.382 RESID 76 (L): H 7.893 7.893 7.594 0.299 RESID 77 (V): N 118.411 118.411 115.903 2.508 RESID 77 (V): HA 4.393 4.393 4.389 0.004 RESID 77 (V): CA 58.445 58.445 60.489 -2.044 RESID 77 (V): CB 32.212 32.212 34.559 -2.347 RESID 77 (V): H 8.583 8.583 8.085 0.498 RESID 78 (G): N 111.284 111.284 108.990 2.294 RESID 78 (G): CA 41.998 41.998 44.707 -2.709 RESID 78 (G): H 8.218 8.218 8.365 -0.147 RESID 79 (K): N 120.895 120.895 122.783 -1.888 RESID 79 (K): HA 4.277 4.277 4.593 -0.316 RESID 79 (K): CA 54.451 54.451 55.792 -1.341 RESID 79 (K): CB 30.277 30.277 32.493 -2.216 RESID 79 (K): H 8.347 8.347 8.388 -0.041 RESID 80 (D): N 119.681 119.681 117.677 2.004 RESID 80 (D): HA 4.807 4.807 5.394 -0.587 RESID 80 (D): CA 51.234 51.234 52.773 -1.539 RESID 80 (D): CB 39.024 39.024 44.040 -5.016 RESID 80 (D): H 7.993 7.993 7.771 0.222 RESID 81 (T): N 118.659 118.659 113.924 4.735 RESID 81 (T): HA 4.076 4.076 4.473 -0.397 RESID 81 (T): CA 60.371 60.371 62.092 -1.721 RESID 81 (T): CB 67.694 67.694 70.155 -2.461 RESID 81 (T): H 8.002 8.002 8.318 -0.316 RESID 82 (R): N 127.944 127.944 125.231 2.713 RESID 82 (R): HA 4.597 4.597 5.090 -0.493 RESID 82 (R): CA 52.171 52.171 54.590 -2.419 RESID 82 (R): CB 29.608 29.608 32.555 -2.947 RESID 82 (R): H 8.183 8.183 8.339 -0.156 RESID 83 (V): N 121.617 121.617 120.327 1.290 RESID 83 (V): HA 4.064 4.064 4.176 -0.112 RESID 83 (V): CA 57.675 57.675 60.884 -3.209 RESID 83 (V): CB 30.315 30.315 33.892 -3.577 RESID 83 (V): H 8.639 8.639 8.465 0.174 RESID 84 (F): N 124.702 124.702 127.145 -2.443 RESID 84 (F): HA 4.967 4.967 4.746 0.221 RESID 84 (F): CA 53.799 53.799 54.710 -0.911 RESID 84 (F): CB 38.688 38.688 37.704 0.984 RESID 84 (F): H 9.198 9.198 8.802 0.396 RESID 85 (I): N 123.027 123.027 124.934 -1.907 RESID 85 (I): HA 4.447 4.447 4.033 0.414 RESID 85 (I): CA 57.913 57.913 62.674 -4.761 RESID 85 (I): CB 35.870 35.870 37.236 -1.365 RESID 85 (I): H 8.650 8.650 8.525 0.125 RESID 86 (E): N 124.137 124.137 123.721 0.416 RESID 86 (E): HA 4.575 4.575 4.684 -0.109 RESID 86 (E): CA 51.531 51.531 54.682 -3.151 RESID 86 (E): CB 31.527 31.527 32.474 -0.947 RESID 86 (E): H 8.754 8.754 8.176 0.578 RESID 87 (L): N 120.087 120.087 118.593 1.494 RESID 87 (L): HA 4.861 4.861 5.312 -0.451 RESID 87 (L): CA 51.130 51.130 52.638 -1.508 RESID 87 (L): CB 41.260 41.260 43.016 -1.756 RESID 87 (L): H 8.394 8.394 8.491 -0.097 RESID 88 (D): N 123.072 123.072 118.274 4.798 RESID 88 (D): HA 4.659 4.659 4.840 -0.181 RESID 88 (D): CA 49.219 49.219 52.426 -3.207 RESID 88 (D): CB 39.107 39.107 43.787 -4.680 RESID 88 (D): H 8.770 8.770 8.106 0.664 RESID 89 (E): N 117.437 117.437 118.305 -0.868 RESID 89 (E): HA 4.076 4.076 4.020 0.056 RESID 89 (E): CA 55.988 55.988 59.327 -3.339 RESID 89 (E): CB 26.162 26.162 28.938 -2.776 RESID 89 (E): H 9.033 9.033 8.834 0.199 RESID 90 (N): N 118.824 118.824 118.398 0.426 RESID 90 (N): HA 4.786 4.786 4.870 -0.084 RESID 90 (N): CA 50.170 50.170 52.635 -2.465 RESID 90 (N): CB 36.696 36.696 38.848 -2.152 RESID 90 (N): H 8.351 8.351 8.179 0.172 RESID 91 (A): N 118.167 118.167 121.672 -3.505 RESID 91 (A): HA 3.752 3.752 4.009 -0.257 RESID 91 (A): CA 51.255 51.255 53.354 -2.099 RESID 91 (A): CB 13.918 13.918 17.625 -3.707 RESID 91 (A): H 8.284 8.284 8.104 0.180 RESID 92 (D): N 118.574 118.574 119.311 -0.737 RESID 92 (D): HA 4.932 4.932 4.773 0.159 RESID 92 (D): CA 50.816 50.816 54.594 -3.778 RESID 92 (D): CB 39.170 39.170 42.218 -3.047 RESID 92 (D): H 8.215 8.215 7.820 0.395 RESID 93 (V): N 121.604 121.604 123.852 -2.248 RESID 93 (V): HA 4.069 4.069 3.934 0.135 RESID 93 (V): CA 60.454 60.454 63.164 -2.710 RESID 93 (V): CB 28.988 28.988 31.292 -2.304 RESID 93 (V): H 8.440 8.440 8.436 0.004 RESID 94 (Q): N 125.344 125.344 127.011 -1.667 RESID 94 (Q): HA 4.761 4.761 4.674 0.087 RESID 94 (Q): CA 50.314 50.314 53.809 -3.495 RESID 94 (Q): CB 29.399 29.399 30.680 -1.281 RESID 94 (Q): H 8.958 8.958 7.760 1.198 RESID 95 (V): N 119.370 119.370 117.408 1.962 RESID 95 (V): HA 5.061 5.061 4.510 0.551 RESID 95 (V): CA 57.280 57.280 61.481 -4.201 RESID 95 (V): CB 30.926 30.926 34.865 -3.939 RESID 95 (V): H 8.420 8.420 8.394 0.026 RESID 96 (F): N 126.219 126.219 127.218 -0.999 RESID 96 (F): HA 5.032 5.032 5.130 -0.098 RESID 96 (F): CA 53.890 53.890 56.159 -2.269 RESID 96 (F): CB 40.503 40.503 43.823 -3.320 RESID 96 (F): H 9.314 9.314 9.115 0.199 RESID 97 (I): N 123.424 123.424 115.543 7.881 RESID 97 (I): HA 4.814 4.814 3.984 0.830 RESID 97 (I): CA 55.066 55.066 56.956 -1.890 RESID 97 (I): CB 37.277 37.277 40.239 -2.962 RESID 97 (I): H 7.613 7.613 6.545 1.068 RESID 98 (P): HA 4.270 4.270 4.315 -0.045 RESID 98 (P): CA 59.998 59.998 62.731 -2.733 RESID 98 (P): CB 29.657 29.657 31.749 -2.092 RESID 99 (Q): N 121.028 121.028 121.526 -0.498 RESID 99 (Q): HA 4.455 4.455 4.492 -0.037 RESID 99 (Q): CA 52.620 52.620 54.657 -2.037 RESID 99 (Q): CB 28.443 28.443 31.805 -3.362 RESID 99 (Q): H 8.507 8.507 8.135 0.372 RESID 100 (G): N 110.029 110.029 109.132 0.897 RESID 100 (G): CA 42.628 42.628 46.103 -3.475 RESID 100 (G): H 8.356 8.356 8.533 -0.177 RESID 101 (E): N 120.385 120.385 123.359 -2.974 RESID 101 (E): HA 4.291 4.291 4.415 -0.124 RESID 101 (E): CA 53.751 53.751 55.922 -2.171 RESID 101 (E): CB 27.830 27.830 27.789 0.041 RESID 101 (E): H 8.378 8.378 8.522 -0.144 RESID 102 (I): N 120.838 120.838 122.565 -1.727 RESID 102 (I): HA 4.166 4.166 4.333 -0.167 RESID 102 (I): CA 58.368 58.368 60.693 -2.325 RESID 102 (I): CB 36.713 36.713 39.476 -2.763 RESID 102 (I): H 8.168 8.168 8.086 0.082 N HA C CA CB H RESID 3 (Q): -1.018 0.044 ----- ----- -2.481 -0.025 RESID 4 (D): 2.691 -0.341 ----- -2.066 -2.439 0.012 RESID 5 (G): -0.191 ----- ----- -2.584 ----- 0.354 RESID 6 (K): -2.017 -0.180 ----- -3.415 -2.386 -0.218 RESID 7 (E): 1.441 -0.289 ----- -2.892 -2.805 -0.268 RESID 8 (T): 2.902 -0.585 ----- -1.989 -3.527 0.395 RESID 9 (T): -0.769 0.115 ----- -2.490 -2.015 -0.521 RESID 10 (T): -3.595 0.029 ----- -4.162 -0.815 0.285 RESID 11 (I): 3.025 -0.686 ----- -2.133 -4.373 0.275 RESID 12 (R): 4.729 0.362 ----- -3.981 -3.062 -0.310 RESID 13 (L): 1.715 0.223 ----- -3.155 -2.976 -0.180 RESID 14 (I): 2.329 -0.410 ----- -2.207 -2.755 -0.370 RESID 15 (N): -0.475 -0.092 ----- -3.104 -4.191 -0.757 RESID 16 (Q): 3.542 1.121 ----- -2.855 -0.062 0.928 RESID 17 (T): -0.916 0.257 ----- -1.147 -1.966 -0.103 RESID 18 (Y): -3.286 -0.356 ----- -2.486 -3.040 -0.517 RESID 19 (F): 4.282 -0.036 ----- -2.249 -2.325 1.495 RESID 20 (N): 0.288 -0.739 ----- -0.284 -4.661 0.225 RESID 21 (V): 1.111 -0.159 ----- -2.135 -4.287 -0.897 RESID 22 (K): -0.328 0.216 ----- -4.454 0.677 1.063 RESID 23 (N): 2.382 -0.564 ----- -1.880 -3.914 0.512 RESID 24 (I): -3.256 0.527 ----- -3.634 -1.741 0.613 RESID 25 (K): 0.396 0.133 ----- -3.074 -1.726 0.344 RESID 26 (V): 4.161 0.300 ----- -2.873 -4.234 0.081 RESID 27 (T): -0.783 0.432 ----- -5.325 -3.417 0.732 RESID 28 (W): -0.806 0.080 ----- -2.365 -0.994 0.769 RESID 29 (N): -1.023 -1.213 ----- -1.434 -5.987 0.620 RESID 30 (D): -0.755 -0.330 ----- -3.205 -4.676 0.440 RESID 31 (G): 0.459 ----- ----- -1.522 ----- -0.000 RESID 32 (K): -1.889 -0.150 ----- -2.973 -3.596 -0.322 RESID 33 (E): -2.326 0.520 ----- -2.114 -1.664 -0.182 RESID 34 (Q): 4.892 -0.412 ----- -2.245 -1.375 0.215 RESID 35 (T): 7.534 -0.136 ----- -1.900 -3.202 0.256 RESID 36 (V): 1.284 0.282 ----- -3.970 -0.694 0.413 RESID 37 (N): 0.901 -0.112 ----- -0.913 -2.917 0.113 RESID 38 (T): 0.740 0.008 ----- -3.277 -2.865 0.068 RESID 39 (L): 1.491 -0.247 ----- -2.668 -3.818 -0.500 RESID 40 (G): 4.482 ----- ----- -2.045 ----- 0.834 RESID 41 (S): -3.099 -0.414 ----- -3.382 -2.959 -0.555 RESID 42 (H): 2.383 0.301 ----- -2.699 -4.955 -1.053 RESID 43 (D): -1.568 0.244 ----- -4.782 -1.595 -0.041 RESID 44 (S): -2.327 0.393 ----- -3.268 -1.278 0.043 RESID 45 (I): -0.775 -0.032 ----- -3.769 -3.143 -0.414 RESID 46 (D): -3.550 0.667 ----- -3.241 0.631 -0.456 RESID 47 (F): -3.366 -0.075 ----- -2.214 -3.159 1.453 RESID 48 (S): -2.251 0.313 ----- -8.138 -2.236 0.228 RESID 49 (S): 3.560 -0.010 ----- -1.825 -3.569 0.610 RESID 50 (D): -2.019 -0.144 ----- -1.853 -2.311 -0.139 RESID 51 (A): -0.642 -0.031 ----- -2.289 -2.941 1.064 RESID 52 (G): -0.213 ----- ----- -2.883 ----- -0.343 RESID 53 (S): -2.252 -0.229 ----- -1.881 -4.665 0.172 RESID 54 (V): 2.710 0.118 ----- -1.778 -5.251 0.013 RESID 55 (Y): 4.253 -0.007 ----- -1.460 -2.800 0.595 RESID 56 (K): 2.281 -0.128 ----- -2.095 -3.861 -0.248 RESID 57 (M): -0.048 0.269 ----- -2.978 -2.071 -0.345 RESID 58 (D): -3.452 0.734 ----- -2.723 -1.031 0.672 RESID 59 (V): -2.534 0.720 ----- -2.805 0.398 0.322 RESID 60 (T): -0.097 0.055 ----- -3.719 -1.280 0.223 RESID 61 (G): -4.168 ----- ----- -0.973 ----- -0.995 RESID 62 (T): -2.766 0.159 ----- -3.399 -3.342 0.272 RESID 63 (T): -0.777 0.215 ----- -1.901 -1.089 0.661 RESID 64 (Q): -0.441 -0.200 ----- -2.757 -2.439 -0.544 RESID 65 (S): -2.284 -0.047 ----- -2.571 -3.144 0.096 RESID 66 (G): 0.944 ----- ----- -2.457 ----- 0.152 RESID 67 (E): 0.284 0.039 ----- -2.513 -3.635 -0.208 RESID 68 (K): -0.477 0.124 ----- -2.919 -3.014 0.229 RESID 69 (F): -0.501 0.141 ----- -2.840 -1.903 -0.241 RESID 70 (T): 1.197 0.490 ----- -2.099 -2.522 0.159 RESID 71 (G): 2.889 ----- ----- -1.454 ----- 0.871 RESID 72 (H): 2.256 1.222 ----- -4.905 2.112 0.643 RESID 73 (F): -0.547 0.190 ----- -2.401 -2.384 0.233 RESID 74 (K): 2.740 0.111 ----- -2.233 -2.613 0.390 RESID 75 (G): -0.902 ----- ----- -1.375 ----- 0.056 RESID 76 (L): -1.309 -0.414 ----- -1.761 -3.382 0.299 RESID 77 (V): 2.508 0.004 ----- -2.044 -2.347 0.498 RESID 78 (G): 2.294 ----- ----- -2.709 ----- -0.147 RESID 79 (K): -1.888 -0.316 ----- -1.341 -2.216 -0.041 RESID 80 (D): 2.004 -0.587 ----- -1.539 -5.016 0.222 RESID 81 (T): 4.735 -0.397 ----- -1.721 -2.461 -0.316 RESID 82 (R): 2.713 -0.493 ----- -2.419 -2.947 -0.156 RESID 83 (V): 1.290 -0.112 ----- -3.209 -3.577 0.174 RESID 84 (F): -2.443 0.221 ----- -0.911 0.984 0.396 RESID 85 (I): -1.907 0.414 ----- -4.761 -1.365 0.125 RESID 86 (E): 0.416 -0.109 ----- -3.151 -0.947 0.578 RESID 87 (L): 1.494 -0.451 ----- -1.508 -1.756 -0.097 RESID 88 (D): 4.798 -0.181 ----- -3.207 -4.680 0.664 RESID 89 (E): -0.868 0.056 ----- -3.339 -2.776 0.199 RESID 90 (N): 0.426 -0.084 ----- -2.465 -2.152 0.172 RESID 91 (A): -3.505 -0.257 ----- -2.099 -3.707 0.180 RESID 92 (D): -0.737 0.159 ----- -3.778 -3.047 0.395 RESID 93 (V): -2.248 0.135 ----- -2.710 -2.304 0.004 RESID 94 (Q): -1.667 0.087 ----- -3.495 -1.281 1.198 RESID 95 (V): 1.962 0.551 ----- -4.201 -3.939 0.026 RESID 96 (F): -0.999 -0.098 ----- -2.269 -3.320 0.199 RESID 97 (I): 7.881 0.830 ----- -1.890 -2.962 1.068 RESID 98 (P): ----- -0.045 ----- -2.733 -2.092 ----- RESID 99 (Q): -0.498 -0.037 ----- -2.037 -3.362 0.372 RESID 100 (G): 0.897 ----- ----- -3.475 ----- -0.177 RESID 101 (E): -2.974 -0.124 ----- -2.171 0.041 -0.144 RESID 102 (I): -1.727 -0.167 ----- -2.325 -2.763 0.082 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 99 Average Difference: -0.287 +/- 2.541 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 91 Average Difference: -0.014 +/- 0.387 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: 2.855 ppm Count: 100 Average Difference: 2.642 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 2.958 ppm Count: 91 Average Difference: 2.585 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 99 Average Difference: -0.154 +/- 0.488 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.622 -0.391 RESID 2 (A): CA 50.533 50.533 51.842 -1.309 RESID 2 (A): CB 16.644 16.644 20.765 -4.121 RESID 3 (Q): N 118.180 118.180 118.713 -0.533 RESID 3 (Q): HA 4.268 4.268 4.229 0.039 RESID 3 (Q): CB 26.439 26.439 29.012 -2.573 RESID 3 (Q): H 8.579 8.579 8.709 -0.130 RESID 4 (D): N 120.328 120.328 117.637 2.691 RESID 4 (D): HA 4.497 4.497 4.815 -0.318 RESID 4 (D): CA 51.765 51.765 53.889 -2.124 RESID 4 (D): CB 38.522 38.522 40.847 -2.325 RESID 4 (D): H 8.061 8.061 8.382 -0.321 RESID 5 (G): N 109.114 109.114 110.280 -1.166 RESID 5 (G): CA 43.030 43.030 47.093 -4.063 RESID 5 (G): H 8.322 8.322 8.666 -0.344 RESID 6 (K): N 120.397 120.397 117.502 2.895 RESID 6 (K): HA 4.297 4.297 4.507 -0.210 RESID 6 (K): CA 53.319 53.319 55.546 -2.227 RESID 6 (K): CB 30.441 30.441 32.458 -2.017 RESID 6 (K): H 8.030 8.030 7.823 0.207 RESID 7 (E): N 122.113 122.113 121.872 0.241 RESID 7 (E): HA 4.295 4.295 4.387 -0.092 RESID 7 (E): CA 53.287 53.287 55.808 -2.521 RESID 7 (E): CB 27.757 27.757 29.081 -1.324 RESID 7 (E): H 8.464 8.464 8.594 -0.130 RESID 8 (T): N 114.459 114.459 109.079 5.380 RESID 8 (T): HA 4.543 4.543 4.895 -0.352 RESID 8 (T): CA 57.966 57.966 59.915 -1.949 RESID 8 (T): CB 68.123 68.123 71.762 -3.639 RESID 8 (T): H 7.984 7.984 7.448 0.536 RESID 9 (T): N 116.229 116.229 113.939 2.290 RESID 9 (T): HA 4.584 4.584 4.838 -0.254 RESID 9 (T): CA 58.575 58.575 61.298 -2.723 RESID 9 (T): CB 67.866 67.866 69.862 -1.996 RESID 9 (T): H 8.140 8.140 8.076 0.064 RESID 10 (T): N 118.509 118.509 115.704 2.805 RESID 10 (T): HA 4.563 4.563 4.571 -0.008 RESID 10 (T): CA 59.364 59.364 61.709 -2.345 RESID 10 (T): CB 68.411 68.411 72.326 -3.915 RESID 10 (T): H 8.544 8.544 8.089 0.455 RESID 11 (I): N 126.772 126.772 120.246 6.526 RESID 11 (I): HA 4.025 4.025 4.659 -0.634 RESID 11 (I): CA 57.323 57.323 59.119 -1.796 RESID 11 (I): CB 36.340 36.340 41.840 -5.500 RESID 11 (I): H 8.595 8.595 8.659 -0.064 RESID 12 (R): N 125.922 125.922 123.746 2.176 RESID 12 (R): HA 4.993 4.993 4.813 0.180 RESID 12 (R): CA 50.890 50.890 54.599 -3.709 RESID 12 (R): CB 30.964 30.964 34.407 -3.443 RESID 12 (R): H 8.031 8.031 7.988 0.043 RESID 13 (L): N 126.771 126.771 125.870 0.901 RESID 13 (L): HA 4.943 4.943 4.725 0.218 RESID 13 (L): CA 50.626 50.626 54.178 -3.552 RESID 13 (L): CB 42.033 42.033 44.088 -2.055 RESID 13 (L): H 8.828 8.828 9.119 -0.291 RESID 14 (I): N 123.438 123.438 121.907 1.531 RESID 14 (I): HA 4.177 4.177 4.611 -0.434 RESID 14 (I): CA 58.514 58.514 60.477 -1.963 RESID 14 (I): CB 38.667 38.667 40.917 -2.250 RESID 14 (I): H 8.847 8.847 9.037 -0.190 RESID 15 (N): N 123.130 123.130 124.293 -1.163 RESID 15 (N): HA 4.880 4.880 4.924 -0.044 RESID 15 (N): CA 48.668 48.668 51.785 -3.117 RESID 15 (N): CB 34.821 34.821 38.443 -3.622 RESID 15 (N): H 8.446 8.446 9.047 -0.601 RESID 16 (Q): N 125.061 125.061 120.807 4.254 RESID 16 (Q): HA 4.531 4.531 3.225 1.306 RESID 16 (Q): CA 52.160 52.160 54.758 -2.598 RESID 16 (Q): CB 26.904 26.904 26.982 -0.078 RESID 16 (Q): H 9.063 9.063 7.909 1.154 RESID 17 (T): N 110.936 110.936 111.149 -0.213 RESID 17 (T): HA 4.415 4.415 4.156 0.259 RESID 17 (T): CA 58.240 58.240 59.215 -0.975 RESID 17 (T): CB 67.913 67.913 70.021 -2.108 RESID 17 (T): H 7.765 7.765 7.601 0.164 RESID 18 (Y): N 112.380 112.380 115.737 -3.357 RESID 18 (Y): HA 4.355 4.355 4.787 -0.432 RESID 18 (Y): CA 54.029 54.029 54.496 -0.467 RESID 18 (Y): CB 34.567 34.567 36.701 -2.134 RESID 18 (Y): H 6.950 6.950 7.848 -0.898 RESID 19 (F): N 119.710 119.710 116.247 3.463 RESID 19 (F): HA 4.996 4.996 4.928 0.068 RESID 19 (F): CA 52.010 52.010 55.041 -3.031 RESID 19 (F): CB 38.471 38.471 40.614 -2.143 RESID 19 (F): H 8.014 8.014 6.800 1.214 RESID 20 (N): N 117.921 117.921 118.737 -0.816 RESID 20 (N): HA 4.689 4.689 5.419 -0.730 RESID 20 (N): CA 52.037 52.037 52.292 -0.255 RESID 20 (N): CB 36.306 36.306 40.832 -4.526 RESID 20 (N): H 8.724 8.724 8.533 0.191 RESID 21 (V): N 115.311 115.311 116.952 -1.641 RESID 21 (V): HA 4.884 4.884 4.859 0.025 RESID 21 (V): CA 57.501 57.501 59.989 -2.488 RESID 21 (V): CB 31.845 31.845 35.396 -3.551 RESID 21 (V): H 8.186 8.186 8.918 -0.732 RESID 22 (K): N 119.772 119.772 120.973 -1.201 RESID 22 (K): HA 5.002 5.002 4.701 0.301 RESID 22 (K): CA 51.533 51.533 55.911 -4.378 RESID 22 (K): CB 34.265 34.265 33.051 1.214 RESID 22 (K): H 9.331 9.331 8.259 1.072 RESID 23 (N): N 116.781 116.781 114.678 2.103 RESID 23 (N): HA 4.203 4.203 4.790 -0.587 RESID 23 (N): CA 50.933 50.933 52.969 -2.036 RESID 23 (N): CB 34.520 34.520 39.200 -4.681 RESID 23 (N): H 8.573 8.573 8.035 0.538 RESID 24 (I): N 118.303 118.303 120.890 -2.587 RESID 24 (I): HA 4.744 4.744 4.245 0.499 RESID 24 (I): CA 57.544 57.544 60.727 -3.183 RESID 24 (I): CB 36.236 36.236 38.434 -2.198 RESID 24 (I): H 8.329 8.329 8.435 -0.106 RESID 25 (K): N 129.189 129.189 128.548 0.641 RESID 25 (K): HA 4.886 4.886 5.199 -0.313 RESID 25 (K): CA 52.761 52.761 54.234 -1.473 RESID 25 (K): CB 31.647 31.647 35.614 -3.966 RESID 25 (K): H 9.102 9.102 9.014 0.088 RESID 26 (V): N 129.283 129.283 117.377 11.906 RESID 26 (V): HA 4.966 4.966 5.315 -0.349 RESID 26 (V): CA 58.099 58.099 59.788 -1.689 RESID 26 (V): CB 31.370 31.370 35.800 -4.430 RESID 26 (V): H 9.057 9.057 8.761 0.296 RESID 27 (T): N 120.185 120.185 119.607 0.578 RESID 27 (T): HA 5.542 5.542 5.281 0.261 RESID 27 (T): CA 56.977 56.977 61.946 -4.969 RESID 27 (T): CB 68.220 68.220 70.764 -2.544 RESID 27 (T): H 9.177 9.177 8.940 0.237 RESID 28 (W): N 123.046 123.046 126.630 -3.584 RESID 28 (W): HA 5.390 5.390 5.298 0.092 RESID 28 (W): CA 53.617 53.617 55.320 -1.703 RESID 28 (W): CB 29.962 29.962 30.267 -0.305 RESID 28 (W): H 8.787 8.787 8.787 -0.000 RESID 29 (N): N 116.792 116.792 117.443 -0.651 RESID 29 (N): HA 3.416 3.416 4.773 -1.357 RESID 29 (N): CA 51.265 51.265 52.632 -1.367 RESID 29 (N): CB 34.179 34.179 41.028 -6.849 RESID 29 (N): H 8.193 8.193 7.564 0.629 RESID 30 (D): N 118.710 118.710 122.146 -3.436 RESID 30 (D): HA 4.517 4.517 4.589 -0.072 RESID 30 (D): CA 51.462 51.462 54.988 -3.526 RESID 30 (D): CB 36.498 36.498 39.118 -2.620 RESID 30 (D): H 8.937 8.937 8.558 0.379 RESID 31 (G): N 106.542 106.542 109.257 -2.715 RESID 31 (G): CA 43.466 43.466 44.687 -1.221 RESID 31 (G): H 7.594 7.594 7.798 -0.204 RESID 32 (K): N 121.904 121.904 124.796 -2.892 RESID 32 (K): HA 3.889 3.889 3.899 -0.010 RESID 32 (K): CA 52.825 52.825 55.918 -3.093 RESID 32 (K): CB 28.130 28.130 30.515 -2.385 RESID 32 (K): H 7.510 7.510 8.140 -0.630 RESID 33 (E): N 119.124 119.124 122.218 -3.094 RESID 33 (E): HA 5.280 5.280 5.187 0.093 RESID 33 (E): CA 52.331 52.331 54.097 -1.766 RESID 33 (E): CB 31.709 31.709 33.758 -2.049 RESID 33 (E): H 7.843 7.843 7.728 0.115 RESID 34 (Q): N 123.230 123.230 118.151 5.079 RESID 34 (Q): HA 4.423 4.423 4.687 -0.264 RESID 34 (Q): CA 52.297 52.297 54.978 -2.682 RESID 34 (Q): CB 30.242 30.242 32.090 -1.848 RESID 34 (Q): H 9.114 9.114 8.706 0.408 RESID 35 (T): N 119.194 119.194 114.709 4.485 RESID 35 (T): HA 5.241 5.241 5.082 0.159 RESID 35 (T): CA 58.075 58.075 59.642 -1.567 RESID 35 (T): CB 67.936 67.936 70.471 -2.535 RESID 35 (T): H 8.397 8.397 8.235 0.162 RESID 36 (V): N 126.317 126.317 123.719 2.598 RESID 36 (V): HA 4.166 4.166 4.092 0.074 RESID 36 (V): CA 58.296 58.296 61.669 -3.373 RESID 36 (V): CB 31.785 31.785 33.042 -1.257 RESID 36 (V): H 8.976 8.976 7.838 1.138 RESID 37 (N): N 126.536 126.536 119.711 6.825 RESID 37 (N): HA 4.361 4.361 4.542 -0.181 RESID 37 (N): CA 55.094 55.094 55.418 -0.324 RESID 37 (N): CB 35.754 35.754 38.843 -3.089 RESID 37 (N): H 8.974 8.974 8.648 0.326 RESID 38 (T): N 112.460 112.460 112.575 -0.115 RESID 38 (T): HA 4.850 4.850 4.759 0.091 RESID 38 (T): CA 58.536 58.536 61.773 -3.237 RESID 38 (T): CB 69.085 69.085 71.717 -2.632 RESID 38 (T): H 7.762 7.762 7.757 0.005 RESID 39 (L): N 126.316 126.316 123.979 2.337 RESID 39 (L): HA 4.543 4.543 4.703 -0.160 RESID 39 (L): CA 51.785 51.785 53.582 -1.797 RESID 39 (L): CB 42.341 42.341 45.329 -2.988 RESID 39 (L): H 8.572 8.572 9.221 -0.649 RESID 40 (G): N 116.669 116.669 112.559 4.110 RESID 40 (G): CA 42.265 42.265 44.471 -2.206 RESID 40 (G): H 9.303 9.303 8.197 1.106 RESID 41 (S): N 113.384 113.384 115.673 -2.289 RESID 41 (S): HA 3.612 3.612 4.045 -0.433 RESID 41 (S): CA 56.211 56.211 59.310 -3.099 RESID 41 (S): CB 60.482 60.482 63.551 -3.069 RESID 41 (S): H 7.883 7.883 8.339 -0.456 RESID 42 (H): N 120.045 120.045 119.566 0.479 RESID 42 (H): HA 4.432 4.432 4.141 0.291 RESID 42 (H): CA 55.004 55.004 57.745 -2.740 RESID 42 (H): CB 23.445 23.445 27.497 -4.052 RESID 42 (H): H 7.882 7.882 8.858 -0.976 RESID 43 (D): N 119.308 119.308 119.351 -0.043 RESID 43 (D): HA 5.037 5.037 4.988 0.049 RESID 43 (D): CA 50.078 50.078 53.598 -3.520 RESID 43 (D): CB 40.709 40.709 42.739 -2.030 RESID 43 (D): H 7.906 7.906 7.773 0.133 RESID 44 (S): N 111.544 111.544 113.587 -2.043 RESID 44 (S): HA 5.617 5.617 5.416 0.201 RESID 44 (S): CA 53.597 53.597 57.527 -3.930 RESID 44 (S): CB 65.207 65.207 66.515 -1.308 RESID 44 (S): H 8.396 8.396 8.560 -0.164 RESID 45 (I): N 119.898 119.898 120.954 -1.056 RESID 45 (I): HA 4.510 4.510 4.675 -0.165 RESID 45 (I): CA 57.040 57.040 60.411 -3.371 RESID 45 (I): CB 39.246 39.246 41.680 -2.434 RESID 45 (I): H 8.726 8.726 8.907 -0.181 RESID 46 (D): N 123.866 123.866 125.271 -1.405 RESID 46 (D): HA 5.521 5.521 5.437 0.084 RESID 46 (D): CA 49.373 49.373 52.560 -3.187 RESID 46 (D): CB 40.812 40.812 43.106 -2.294 RESID 46 (D): H 7.891 7.891 8.271 -0.381 RESID 47 (F): N 116.649 116.649 116.474 0.175 RESID 47 (F): HA 4.773 4.773 4.829 -0.056 RESID 47 (F): CA 53.088 53.088 56.086 -2.998 RESID 47 (F): CB 37.740 37.740 41.300 -3.560 RESID 47 (F): H 8.654 8.654 8.329 0.325 RESID 48 (S): N 114.033 114.033 117.910 -3.877 RESID 48 (S): HA 4.729 4.729 4.215 0.514 RESID 48 (S): CA 49.403 49.403 59.183 -9.780 RESID 48 (S): CB 61.957 61.957 63.879 -1.922 RESID 48 (S): H 8.667 8.667 8.401 0.266 RESID 49 (S): N 119.169 119.169 114.540 4.629 RESID 49 (S): HA 4.357 4.357 4.495 -0.138 RESID 49 (S): CA 55.003 55.003 57.154 -2.151 RESID 49 (S): CB 61.708 61.708 65.198 -3.490 RESID 49 (S): H 8.644 8.644 7.967 0.677 RESID 50 (D): N 120.389 120.389 123.091 -2.702 RESID 50 (D): HA 4.445 4.445 4.792 -0.347 RESID 50 (D): CA 52.432 52.432 53.485 -1.053 RESID 50 (D): CB 38.122 38.122 40.675 -2.553 RESID 50 (D): H 8.743 8.743 9.367 -0.624 RESID 51 (A): N 120.149 120.149 120.667 -0.518 RESID 51 (A): HA 4.626 4.626 4.707 -0.081 RESID 51 (A): CA 48.702 48.702 50.798 -2.096 RESID 51 (A): CB 19.196 19.196 21.397 -2.201 RESID 51 (A): H 8.178 8.178 7.278 0.900 RESID 52 (G): N 106.575 106.575 105.912 0.663 RESID 52 (G): CA 42.867 42.867 46.021 -3.154 RESID 52 (G): H 8.465 8.465 8.796 -0.331 RESID 53 (S): N 111.247 111.247 111.703 -0.456 RESID 53 (S): HA 4.371 4.371 4.527 -0.156 RESID 53 (S): CA 55.270 55.270 57.290 -2.020 RESID 53 (S): CB 61.515 61.515 65.440 -3.925 RESID 53 (S): H 7.606 7.606 7.441 0.165 RESID 54 (V): N 124.481 124.481 121.064 3.417 RESID 54 (V): HA 4.306 4.306 3.963 0.343 RESID 54 (V): CA 59.775 59.775 60.709 -0.934 RESID 54 (V): CB 29.693 29.693 34.556 -4.864 RESID 54 (V): H 8.587 8.587 8.446 0.141 RESID 55 (Y): N 122.616 122.616 117.922 4.694 RESID 55 (Y): HA 5.181 5.181 5.058 0.123 RESID 55 (Y): CA 53.682 53.682 55.416 -1.734 RESID 55 (Y): CB 36.877 36.877 39.356 -2.479 RESID 55 (Y): H 8.586 8.586 8.101 0.485 RESID 56 (K): N 121.197 121.197 119.154 2.043 RESID 56 (K): HA 4.756 4.756 5.023 -0.267 RESID 56 (K): CA 53.406 53.406 55.236 -1.830 RESID 56 (K): CB 32.473 32.473 36.744 -4.271 RESID 56 (K): H 7.276 7.276 7.538 -0.262 RESID 57 (M): N 122.040 122.040 121.397 0.643 RESID 57 (M): HA 5.440 5.440 5.135 0.305 RESID 57 (M): CA 52.893 52.893 55.455 -2.562 RESID 57 (M): CB 35.646 35.646 37.266 -1.620 RESID 57 (M): H 8.637 8.637 9.215 -0.578 RESID 58 (D): N 125.086 125.086 129.153 -4.067 RESID 58 (D): HA 5.740 5.740 4.914 0.826 RESID 58 (D): CA 50.784 50.784 53.289 -2.505 RESID 58 (D): CB 42.339 42.339 42.109 0.230 RESID 58 (D): H 9.367 9.367 9.013 0.354 RESID 59 (V): N 120.817 120.817 125.279 -4.462 RESID 59 (V): HA 5.058 5.058 4.400 0.658 RESID 59 (V): CA 58.103 58.103 61.907 -3.804 RESID 59 (V): CB 33.782 33.782 33.053 0.729 RESID 59 (V): H 8.890 8.890 8.546 0.344 RESID 60 (T): N 120.028 120.028 120.933 -0.905 RESID 60 (T): HA 5.125 5.125 4.916 0.209 RESID 60 (T): CA 56.923 56.923 61.087 -4.164 RESID 60 (T): CB 68.946 68.946 70.336 -1.390 RESID 60 (T): H 8.578 8.578 9.005 -0.426 RESID 61 (G): N 108.812 108.812 113.560 -4.748 RESID 61 (G): CA 43.194 43.194 44.136 -0.942 RESID 61 (G): H 7.330 7.330 8.205 -0.875 RESID 62 (T): N 111.342 111.342 115.703 -4.361 RESID 62 (T): HA 5.333 5.333 5.538 -0.205 RESID 62 (T): CA 57.514 57.514 61.170 -3.656 RESID 62 (T): CB 69.348 69.348 72.280 -2.932 RESID 62 (T): H 8.013 8.013 8.134 -0.121 RESID 63 (T): N 115.003 115.003 115.741 -0.738 RESID 63 (T): HA 4.751 4.751 4.853 -0.102 RESID 63 (T): CA 58.700 58.700 60.279 -1.579 RESID 63 (T): CB 68.654 68.654 70.881 -2.227 RESID 63 (T): H 9.432 9.432 9.015 0.417 RESID 64 (Q): N 120.671 120.671 121.672 -1.001 RESID 64 (Q): HA 3.842 3.842 4.069 -0.227 RESID 64 (Q): CA 56.272 56.272 58.849 -2.577 RESID 64 (Q): CB 26.086 26.086 28.325 -2.239 RESID 64 (Q): H 8.037 8.037 8.814 -0.777 RESID 65 (S): N 110.096 110.096 112.461 -2.365 RESID 65 (S): HA 4.351 4.351 4.333 0.017 RESID 65 (S): CA 55.577 55.577 58.267 -2.689 RESID 65 (S): CB 60.350 60.350 63.646 -3.296 RESID 65 (S): H 7.670 7.670 7.634 0.036 RESID 66 (G): N 109.466 109.466 108.924 0.542 RESID 66 (G): CA 42.650 42.650 45.019 -2.369 RESID 66 (G): H 7.810 7.810 7.691 0.119 RESID 67 (E): N 121.149 121.149 121.193 -0.044 RESID 67 (E): HA 4.303 4.303 4.326 -0.023 RESID 67 (E): CA 53.919 53.919 56.063 -2.144 RESID 67 (E): CB 27.030 27.030 30.937 -3.907 RESID 67 (E): H 7.518 7.518 7.817 -0.299 RESID 68 (K): N 124.553 124.553 125.828 -1.275 RESID 68 (K): HA 4.886 4.886 4.985 -0.099 RESID 68 (K): CA 53.002 53.002 55.626 -2.624 RESID 68 (K): CB 31.499 31.499 34.694 -3.195 RESID 68 (K): H 8.631 8.631 8.589 0.042 RESID 69 (F): N 119.363 119.363 122.049 -2.686 RESID 69 (F): HA 5.162 5.162 5.012 0.150 RESID 69 (F): CA 52.610 52.610 55.773 -3.163 RESID 69 (F): CB 39.531 39.531 41.160 -1.629 RESID 69 (F): H 8.180 8.180 8.576 -0.396 RESID 70 (T): N 113.468 113.468 112.685 0.783 RESID 70 (T): HA 5.331 5.331 4.960 0.371 RESID 70 (T): CA 57.694 57.694 59.314 -1.620 RESID 70 (T): CB 69.969 69.969 72.574 -2.605 RESID 70 (T): H 8.623 8.623 8.225 0.398 RESID 71 (G): N 110.469 110.469 108.212 2.257 RESID 71 (G): CA 42.758 42.758 44.327 -1.569 RESID 71 (G): H 8.955 8.955 8.157 0.798 RESID 72 (H): N 121.565 121.565 119.511 2.054 RESID 72 (H): HA 5.286 5.286 4.169 1.117 RESID 72 (H): CA 51.920 51.920 57.065 -5.145 RESID 72 (H): CB 28.409 28.409 26.548 1.861 RESID 72 (H): H 8.162 8.162 7.784 0.378 RESID 73 (F): N 122.114 122.114 122.440 -0.326 RESID 73 (F): HA 4.994 4.994 4.819 0.175 RESID 73 (F): CA 54.002 54.002 57.089 -3.087 RESID 73 (F): CB 40.278 40.278 42.273 -1.995 RESID 73 (F): H 9.117 9.117 8.509 0.608 RESID 74 (K): N 122.834 122.834 120.934 1.900 RESID 74 (K): HA 4.876 4.876 5.211 -0.335 RESID 74 (K): CA 52.801 52.801 55.110 -2.309 RESID 74 (K): CB 32.741 32.741 36.542 -3.801 RESID 74 (K): H 8.889 8.889 8.620 0.269 RESID 75 (G): N 109.821 109.821 108.169 1.652 RESID 75 (G): CA 44.235 44.235 45.608 -1.373 RESID 75 (G): H 8.418 8.418 8.343 0.075 RESID 76 (L): N 119.557 119.557 119.696 -0.139 RESID 76 (L): HA 4.340 4.340 5.039 -0.699 RESID 76 (L): CA 52.374 52.374 54.221 -1.847 RESID 76 (L): CB 39.659 39.659 42.809 -3.150 RESID 76 (L): H 7.893 7.893 7.861 0.032 RESID 77 (V): N 118.411 118.411 116.379 2.032 RESID 77 (V): HA 4.393 4.393 4.475 -0.082 RESID 77 (V): CA 58.445 58.445 60.208 -1.763 RESID 77 (V): CB 32.212 32.212 34.540 -2.328 RESID 77 (V): H 8.583 8.583 7.924 0.659 RESID 78 (G): N 111.284 111.284 107.994 3.290 RESID 78 (G): CA 41.998 41.998 44.431 -2.433 RESID 78 (G): H 8.218 8.218 8.135 0.083 RESID 79 (K): N 120.895 120.895 120.095 0.800 RESID 79 (K): HA 4.277 4.277 4.338 -0.061 RESID 79 (K): CA 54.451 54.451 56.227 -1.776 RESID 79 (K): CB 30.277 30.277 32.801 -2.524 RESID 79 (K): H 8.347 8.347 8.420 -0.073 RESID 80 (D): N 119.681 119.681 116.302 3.379 RESID 80 (D): HA 4.807 4.807 5.470 -0.663 RESID 80 (D): CA 51.234 51.234 52.072 -0.838 RESID 80 (D): CB 39.024 39.024 44.005 -4.981 RESID 80 (D): H 7.993 7.993 7.547 0.446 RESID 81 (T): N 118.659 118.659 114.730 3.929 RESID 81 (T): HA 4.076 4.076 4.593 -0.517 RESID 81 (T): CA 60.371 60.371 61.143 -0.772 RESID 81 (T): CB 67.694 67.694 71.639 -3.946 RESID 81 (T): H 8.002 8.002 8.310 -0.308 RESID 82 (R): N 127.944 127.944 121.777 6.167 RESID 82 (R): HA 4.597 4.597 5.281 -0.684 RESID 82 (R): CA 52.171 52.171 54.517 -2.346 RESID 82 (R): CB 29.608 29.608 33.885 -4.277 RESID 82 (R): H 8.183 8.183 8.226 -0.043 RESID 83 (V): N 121.617 121.617 118.823 2.794 RESID 83 (V): HA 4.064 4.064 4.347 -0.283 RESID 83 (V): CA 57.675 57.675 62.113 -4.438 RESID 83 (V): CB 30.315 30.315 34.762 -4.447 RESID 83 (V): H 8.639 8.639 8.303 0.336 RESID 84 (F): N 124.702 124.702 127.247 -2.545 RESID 84 (F): HA 4.967 4.967 4.784 0.183 RESID 84 (F): CA 53.799 53.799 54.604 -0.805 RESID 84 (F): CB 38.688 38.688 38.323 0.365 RESID 84 (F): H 9.198 9.198 9.027 0.171 RESID 85 (I): N 123.027 123.027 124.852 -1.825 RESID 85 (I): HA 4.447 4.447 4.180 0.267 RESID 85 (I): CA 57.913 57.913 62.522 -4.609 RESID 85 (I): CB 35.870 35.870 37.437 -1.567 RESID 85 (I): H 8.650 8.650 8.501 0.149 RESID 86 (E): N 124.137 124.137 123.673 0.464 RESID 86 (E): HA 4.575 4.575 4.579 -0.004 RESID 86 (E): CA 51.531 51.531 54.430 -2.899 RESID 86 (E): CB 31.527 31.527 32.431 -0.904 RESID 86 (E): H 8.754 8.754 8.215 0.539 RESID 87 (L): N 120.087 120.087 119.872 0.215 RESID 87 (L): HA 4.861 4.861 5.077 -0.216 RESID 87 (L): CA 51.130 51.130 54.472 -3.342 RESID 87 (L): CB 41.260 41.260 43.329 -2.069 RESID 87 (L): H 8.394 8.394 8.461 -0.067 RESID 88 (D): N 123.072 123.072 118.408 4.664 RESID 88 (D): HA 4.659 4.659 4.837 -0.178 RESID 88 (D): CA 49.219 49.219 52.804 -3.586 RESID 88 (D): CB 39.107 39.107 43.524 -4.417 RESID 88 (D): H 8.770 8.770 8.388 0.382 RESID 89 (E): N 117.437 117.437 117.521 -0.084 RESID 89 (E): HA 4.076 4.076 4.053 0.023 RESID 89 (E): CA 55.988 55.988 59.177 -3.189 RESID 89 (E): CB 26.162 26.162 28.689 -2.527 RESID 89 (E): H 9.033 9.033 8.881 0.152 RESID 90 (N): N 118.824 118.824 118.445 0.379 RESID 90 (N): HA 4.786 4.786 4.910 -0.124 RESID 90 (N): CA 50.170 50.170 52.863 -2.693 RESID 90 (N): CB 36.696 36.696 39.875 -3.179 RESID 90 (N): H 8.351 8.351 8.036 0.315 RESID 91 (A): N 118.167 118.167 120.661 -2.494 RESID 91 (A): HA 3.752 3.752 3.923 -0.171 RESID 91 (A): CA 51.255 51.255 53.121 -1.866 RESID 91 (A): CB 13.918 13.918 17.675 -3.757 RESID 91 (A): H 8.284 8.284 8.287 -0.003 RESID 92 (D): N 118.574 118.574 118.137 0.437 RESID 92 (D): HA 4.932 4.932 4.906 0.026 RESID 92 (D): CA 50.816 50.816 54.211 -3.395 RESID 92 (D): CB 39.170 39.170 43.022 -3.852 RESID 92 (D): H 8.215 8.215 7.909 0.306 RESID 93 (V): N 121.604 121.604 121.511 0.093 RESID 93 (V): HA 4.069 4.069 3.996 0.073 RESID 93 (V): CA 60.454 60.454 63.132 -2.678 RESID 93 (V): CB 28.988 28.988 30.164 -1.176 RESID 93 (V): H 8.440 8.440 8.635 -0.195 RESID 94 (Q): N 125.344 125.344 126.041 -0.697 RESID 94 (Q): HA 4.761 4.761 4.708 0.053 RESID 94 (Q): CA 50.314 50.314 53.423 -3.109 RESID 94 (Q): CB 29.399 29.399 30.903 -1.504 RESID 94 (Q): H 8.958 8.958 7.739 1.219 RESID 95 (V): N 119.370 119.370 118.063 1.307 RESID 95 (V): HA 5.061 5.061 4.614 0.447 RESID 95 (V): CA 57.280 57.280 61.596 -4.316 RESID 95 (V): CB 30.926 30.926 35.452 -4.526 RESID 95 (V): H 8.420 8.420 8.368 0.052 RESID 96 (F): N 126.219 126.219 127.937 -1.718 RESID 96 (F): HA 5.032 5.032 5.171 -0.139 RESID 96 (F): CA 53.890 53.890 56.051 -2.161 RESID 96 (F): CB 40.503 40.503 44.169 -3.666 RESID 96 (F): H 9.314 9.314 9.310 0.004 RESID 97 (I): N 123.424 123.424 115.910 7.514 RESID 97 (I): HA 4.814 4.814 4.032 0.782 RESID 97 (I): CA 55.066 55.066 57.108 -2.042 RESID 97 (I): CB 37.277 37.277 40.689 -3.412 RESID 97 (I): H 7.613 7.613 6.637 0.976 RESID 98 (P): HA 4.270 4.270 4.310 -0.040 RESID 98 (P): CA 59.998 59.998 62.615 -2.618 RESID 98 (P): CB 29.657 29.657 31.165 -1.508 RESID 99 (Q): N 121.028 121.028 122.964 -1.936 RESID 99 (Q): HA 4.455 4.455 4.522 -0.067 RESID 99 (Q): CA 52.620 52.620 54.519 -1.899 RESID 99 (Q): CB 28.443 28.443 32.041 -3.598 RESID 99 (Q): H 8.507 8.507 8.009 0.498 RESID 100 (G): N 110.029 110.029 108.813 1.216 RESID 100 (G): CA 42.628 42.628 45.975 -3.347 RESID 100 (G): H 8.356 8.356 8.438 -0.082 RESID 101 (E): N 120.385 120.385 122.186 -1.801 RESID 101 (E): HA 4.291 4.291 4.369 -0.078 RESID 101 (E): CA 53.751 53.751 55.995 -2.244 RESID 101 (E): CB 27.830 27.830 28.386 -0.556 RESID 101 (E): H 8.378 8.378 8.616 -0.238 RESID 102 (I): N 120.838 120.838 121.288 -0.450 RESID 102 (I): HA 4.166 4.166 4.348 -0.182 RESID 102 (I): CA 58.368 58.368 61.059 -2.691 RESID 102 (I): CB 36.713 36.713 39.066 -2.353 RESID 102 (I): H 8.168 8.168 7.614 0.554 N HA C CA CB H RESID 3 (Q): -0.533 0.039 ----- ----- -2.573 -0.130 RESID 4 (D): 2.691 -0.318 ----- -2.124 -2.325 -0.321 RESID 5 (G): -1.166 ----- ----- -4.063 ----- -0.344 RESID 6 (K): 2.895 -0.210 ----- -2.227 -2.017 0.207 RESID 7 (E): 0.241 -0.092 ----- -2.521 -1.324 -0.130 RESID 8 (T): 5.380 -0.352 ----- -1.949 -3.639 0.536 RESID 9 (T): 2.290 -0.254 ----- -2.723 -1.996 0.064 RESID 10 (T): 2.805 -0.008 ----- -2.345 -3.915 0.455 RESID 11 (I): 6.526 -0.634 ----- -1.796 -5.500 -0.064 RESID 12 (R): 2.176 0.180 ----- -3.709 -3.443 0.043 RESID 13 (L): 0.901 0.218 ----- -3.552 -2.055 -0.291 RESID 14 (I): 1.531 -0.434 ----- -1.963 -2.250 -0.190 RESID 15 (N): -1.163 -0.044 ----- -3.117 -3.622 -0.601 RESID 16 (Q): 4.254 1.306 ----- -2.598 -0.078 1.154 RESID 17 (T): -0.213 0.259 ----- -0.975 -2.108 0.164 RESID 18 (Y): -3.357 -0.432 ----- -0.467 -2.134 -0.898 RESID 19 (F): 3.463 0.068 ----- -3.031 -2.143 1.214 RESID 20 (N): -0.816 -0.730 ----- -0.255 -4.526 0.191 RESID 21 (V): -1.641 0.025 ----- -2.488 -3.551 -0.732 RESID 22 (K): -1.201 0.301 ----- -4.378 1.214 1.072 RESID 23 (N): 2.103 -0.587 ----- -2.036 -4.681 0.538 RESID 24 (I): -2.587 0.499 ----- -3.183 -2.198 -0.106 RESID 25 (K): 0.641 -0.313 ----- -1.473 -3.966 0.088 RESID 26 (V): 11.906 -0.349 ----- -1.689 -4.430 0.296 RESID 27 (T): 0.578 0.261 ----- -4.969 -2.544 0.237 RESID 28 (W): -3.584 0.092 ----- -1.703 -0.305 -0.000 RESID 29 (N): -0.651 -1.357 ----- -1.367 -6.849 0.629 RESID 30 (D): -3.436 -0.072 ----- -3.526 -2.620 0.379 RESID 31 (G): -2.715 ----- ----- -1.221 ----- -0.204 RESID 32 (K): -2.892 -0.010 ----- -3.093 -2.385 -0.630 RESID 33 (E): -3.094 0.093 ----- -1.766 -2.049 0.115 RESID 34 (Q): 5.079 -0.264 ----- -2.682 -1.848 0.408 RESID 35 (T): 4.485 0.159 ----- -1.567 -2.535 0.162 RESID 36 (V): 2.598 0.074 ----- -3.373 -1.257 1.138 RESID 37 (N): 6.825 -0.181 ----- -0.324 -3.089 0.326 RESID 38 (T): -0.115 0.091 ----- -3.237 -2.632 0.005 RESID 39 (L): 2.337 -0.160 ----- -1.797 -2.988 -0.649 RESID 40 (G): 4.110 ----- ----- -2.206 ----- 1.106 RESID 41 (S): -2.289 -0.433 ----- -3.099 -3.069 -0.456 RESID 42 (H): 0.479 0.291 ----- -2.740 -4.052 -0.976 RESID 43 (D): -0.043 0.049 ----- -3.520 -2.030 0.133 RESID 44 (S): -2.043 0.201 ----- -3.930 -1.308 -0.164 RESID 45 (I): -1.056 -0.165 ----- -3.371 -2.434 -0.181 RESID 46 (D): -1.405 0.084 ----- -3.187 -2.294 -0.381 RESID 47 (F): 0.175 -0.056 ----- -2.998 -3.560 0.325 RESID 48 (S): -3.877 0.514 ----- -9.780 -1.922 0.266 RESID 49 (S): 4.629 -0.138 ----- -2.151 -3.490 0.677 RESID 50 (D): -2.702 -0.347 ----- -1.053 -2.553 -0.624 RESID 51 (A): -0.518 -0.081 ----- -2.096 -2.201 0.900 RESID 52 (G): 0.663 ----- ----- -3.154 ----- -0.331 RESID 53 (S): -0.456 -0.156 ----- -2.020 -3.925 0.165 RESID 54 (V): 3.417 0.343 ----- -0.934 -4.864 0.141 RESID 55 (Y): 4.694 0.123 ----- -1.734 -2.479 0.485 RESID 56 (K): 2.043 -0.267 ----- -1.830 -4.271 -0.262 RESID 57 (M): 0.643 0.305 ----- -2.562 -1.620 -0.578 RESID 58 (D): -4.067 0.826 ----- -2.505 0.230 0.354 RESID 59 (V): -4.462 0.658 ----- -3.804 0.729 0.344 RESID 60 (T): -0.905 0.209 ----- -4.164 -1.390 -0.426 RESID 61 (G): -4.748 ----- ----- -0.942 ----- -0.875 RESID 62 (T): -4.361 -0.205 ----- -3.656 -2.932 -0.121 RESID 63 (T): -0.738 -0.102 ----- -1.579 -2.227 0.417 RESID 64 (Q): -1.001 -0.227 ----- -2.577 -2.239 -0.777 RESID 65 (S): -2.365 0.017 ----- -2.689 -3.296 0.036 RESID 66 (G): 0.542 ----- ----- -2.369 ----- 0.119 RESID 67 (E): -0.044 -0.023 ----- -2.144 -3.907 -0.299 RESID 68 (K): -1.275 -0.099 ----- -2.624 -3.195 0.042 RESID 69 (F): -2.686 0.150 ----- -3.163 -1.629 -0.396 RESID 70 (T): 0.783 0.371 ----- -1.620 -2.605 0.398 RESID 71 (G): 2.257 ----- ----- -1.569 ----- 0.798 RESID 72 (H): 2.054 1.117 ----- -5.145 1.861 0.378 RESID 73 (F): -0.326 0.175 ----- -3.087 -1.995 0.608 RESID 74 (K): 1.900 -0.335 ----- -2.309 -3.801 0.269 RESID 75 (G): 1.652 ----- ----- -1.373 ----- 0.075 RESID 76 (L): -0.139 -0.699 ----- -1.847 -3.150 0.032 RESID 77 (V): 2.032 -0.082 ----- -1.763 -2.328 0.659 RESID 78 (G): 3.290 ----- ----- -2.433 ----- 0.083 RESID 79 (K): 0.800 -0.061 ----- -1.776 -2.524 -0.073 RESID 80 (D): 3.379 -0.663 ----- -0.838 -4.981 0.446 RESID 81 (T): 3.929 -0.517 ----- -0.772 -3.946 -0.308 RESID 82 (R): 6.167 -0.684 ----- -2.346 -4.277 -0.043 RESID 83 (V): 2.794 -0.283 ----- -4.438 -4.447 0.336 RESID 84 (F): -2.545 0.183 ----- -0.805 0.365 0.171 RESID 85 (I): -1.825 0.267 ----- -4.609 -1.567 0.149 RESID 86 (E): 0.464 -0.004 ----- -2.899 -0.904 0.539 RESID 87 (L): 0.215 -0.216 ----- -3.342 -2.069 -0.067 RESID 88 (D): 4.664 -0.178 ----- -3.586 -4.417 0.382 RESID 89 (E): -0.084 0.023 ----- -3.189 -2.527 0.152 RESID 90 (N): 0.379 -0.124 ----- -2.693 -3.179 0.315 RESID 91 (A): -2.494 -0.171 ----- -1.866 -3.757 -0.003 RESID 92 (D): 0.437 0.026 ----- -3.395 -3.852 0.306 RESID 93 (V): 0.093 0.073 ----- -2.678 -1.176 -0.195 RESID 94 (Q): -0.697 0.053 ----- -3.109 -1.504 1.219 RESID 95 (V): 1.307 0.447 ----- -4.316 -4.526 0.052 RESID 96 (F): -1.718 -0.139 ----- -2.161 -3.666 0.004 RESID 97 (I): 7.514 0.782 ----- -2.042 -3.412 0.976 RESID 98 (P): ----- -0.040 ----- -2.618 -1.508 ----- RESID 99 (Q): -1.936 -0.067 ----- -1.899 -3.598 0.498 RESID 100 (G): 1.216 ----- ----- -3.347 ----- -0.082 RESID 101 (E): -1.801 -0.078 ----- -2.244 -0.556 -0.238 RESID 102 (I): -0.450 -0.182 ----- -2.691 -2.353 0.554 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 99 Average Difference: -0.568 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 91 Average Difference: 0.034 +/- 0.385 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: 2.849 ppm Count: 100 Average Difference: 2.560 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 3.020 ppm Count: 91 Average Difference: 2.646 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 99 Average Difference: -0.113 +/- 0.478 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.978 -0.747 RESID 2 (A): CA 50.533 50.533 52.598 -2.065 RESID 2 (A): CB 16.644 16.644 20.773 -4.128 RESID 3 (Q): N 118.180 118.180 117.080 1.100 RESID 3 (Q): HA 4.268 4.268 4.406 -0.138 RESID 3 (Q): CB 26.439 26.439 30.038 -3.599 RESID 3 (Q): H 8.579 8.579 8.840 -0.261 RESID 4 (D): N 120.328 120.328 118.148 2.180 RESID 4 (D): HA 4.497 4.497 4.735 -0.238 RESID 4 (D): CA 51.765 51.765 54.508 -2.743 RESID 4 (D): CB 38.522 38.522 41.439 -2.917 RESID 4 (D): H 8.061 8.061 8.086 -0.025 RESID 5 (G): N 109.114 109.114 109.521 -0.407 RESID 5 (G): CA 43.030 43.030 45.259 -2.229 RESID 5 (G): H 8.322 8.322 8.137 0.185 RESID 6 (K): N 120.397 120.397 120.009 0.388 RESID 6 (K): HA 4.297 4.297 4.561 -0.264 RESID 6 (K): CA 53.319 53.319 55.981 -2.662 RESID 6 (K): CB 30.441 30.441 34.352 -3.911 RESID 6 (K): H 8.030 8.030 7.663 0.367 RESID 7 (E): N 122.113 122.113 123.673 -1.560 RESID 7 (E): HA 4.295 4.295 4.466 -0.171 RESID 7 (E): CA 53.287 53.287 55.923 -2.636 RESID 7 (E): CB 27.757 27.757 30.537 -2.780 RESID 7 (E): H 8.464 8.464 8.651 -0.187 RESID 8 (T): N 114.459 114.459 111.830 2.629 RESID 8 (T): HA 4.543 4.543 4.800 -0.257 RESID 8 (T): CA 57.966 57.966 59.927 -1.961 RESID 8 (T): CB 68.123 68.123 71.195 -3.072 RESID 8 (T): H 7.984 7.984 7.597 0.387 RESID 9 (T): N 116.229 116.229 113.181 3.048 RESID 9 (T): HA 4.584 4.584 4.824 -0.240 RESID 9 (T): CA 58.575 58.575 60.672 -2.097 RESID 9 (T): CB 67.866 67.866 70.801 -2.935 RESID 9 (T): H 8.140 8.140 7.935 0.205 RESID 10 (T): N 118.509 118.509 113.075 5.434 RESID 10 (T): HA 4.563 4.563 4.482 0.081 RESID 10 (T): CA 59.364 59.364 61.446 -2.082 RESID 10 (T): CB 68.411 68.411 72.361 -3.950 RESID 10 (T): H 8.544 8.544 7.990 0.554 RESID 11 (I): N 126.772 126.772 120.756 6.016 RESID 11 (I): HA 4.025 4.025 4.924 -0.899 RESID 11 (I): CA 57.323 57.323 59.473 -2.150 RESID 11 (I): CB 36.340 36.340 41.989 -5.649 RESID 11 (I): H 8.595 8.595 8.300 0.295 RESID 12 (R): N 125.922 125.922 126.036 -0.114 RESID 12 (R): HA 4.993 4.993 4.724 0.269 RESID 12 (R): CA 50.890 50.890 54.027 -3.137 RESID 12 (R): CB 30.964 30.964 33.938 -2.974 RESID 12 (R): H 8.031 8.031 8.223 -0.192 RESID 13 (L): N 126.771 126.771 126.091 0.680 RESID 13 (L): HA 4.943 4.943 4.691 0.252 RESID 13 (L): CA 50.626 50.626 53.910 -3.284 RESID 13 (L): CB 42.033 42.033 44.366 -2.333 RESID 13 (L): H 8.828 8.828 8.591 0.237 RESID 14 (I): N 123.438 123.438 122.673 0.765 RESID 14 (I): HA 4.177 4.177 4.683 -0.506 RESID 14 (I): CA 58.514 58.514 60.195 -1.681 RESID 14 (I): CB 38.667 38.667 40.498 -1.831 RESID 14 (I): H 8.847 8.847 8.899 -0.052 RESID 15 (N): N 123.130 123.130 124.779 -1.649 RESID 15 (N): HA 4.880 4.880 4.711 0.169 RESID 15 (N): CA 48.668 48.668 51.238 -2.570 RESID 15 (N): CB 34.821 34.821 37.932 -3.111 RESID 15 (N): H 8.446 8.446 9.019 -0.573 RESID 16 (Q): N 125.061 125.061 120.852 4.209 RESID 16 (Q): HA 4.531 4.531 3.064 1.467 RESID 16 (Q): CA 52.160 52.160 55.078 -2.918 RESID 16 (Q): CB 26.904 26.904 26.532 0.371 RESID 16 (Q): H 9.063 9.063 7.751 1.312 RESID 17 (T): N 110.936 110.936 110.170 0.766 RESID 17 (T): HA 4.415 4.415 4.422 -0.007 RESID 17 (T): CA 58.240 58.240 58.746 -0.506 RESID 17 (T): CB 67.913 67.913 70.019 -2.106 RESID 17 (T): H 7.765 7.765 7.827 -0.062 RESID 18 (Y): N 112.380 112.380 117.267 -4.887 RESID 18 (Y): HA 4.355 4.355 4.723 -0.368 RESID 18 (Y): CA 54.029 54.029 55.755 -1.726 RESID 18 (Y): CB 34.567 34.567 37.424 -2.857 RESID 18 (Y): H 6.950 6.950 8.397 -1.447 RESID 19 (F): N 119.710 119.710 117.988 1.722 RESID 19 (F): HA 4.996 4.996 4.872 0.124 RESID 19 (F): CA 52.010 52.010 54.899 -2.889 RESID 19 (F): CB 38.471 38.471 39.745 -1.274 RESID 19 (F): H 8.014 8.014 7.031 0.983 RESID 20 (N): N 117.921 117.921 117.104 0.817 RESID 20 (N): HA 4.689 4.689 5.341 -0.652 RESID 20 (N): CA 52.037 52.037 51.984 0.053 RESID 20 (N): CB 36.306 36.306 42.167 -5.862 RESID 20 (N): H 8.724 8.724 8.478 0.246 RESID 21 (V): N 115.311 115.311 115.960 -0.649 RESID 21 (V): HA 4.884 4.884 4.781 0.103 RESID 21 (V): CA 57.501 57.501 60.130 -2.629 RESID 21 (V): CB 31.845 31.845 35.460 -3.615 RESID 21 (V): H 8.186 8.186 8.861 -0.675 RESID 22 (K): N 119.772 119.772 121.812 -2.040 RESID 22 (K): HA 5.002 5.002 4.639 0.363 RESID 22 (K): CA 51.533 51.533 56.234 -4.701 RESID 22 (K): CB 34.265 34.265 33.013 1.252 RESID 22 (K): H 9.331 9.331 8.831 0.500 RESID 23 (N): N 116.781 116.781 114.891 1.890 RESID 23 (N): HA 4.203 4.203 4.762 -0.559 RESID 23 (N): CA 50.933 50.933 52.641 -1.708 RESID 23 (N): CB 34.520 34.520 39.248 -4.728 RESID 23 (N): H 8.573 8.573 8.249 0.324 RESID 24 (I): N 118.303 118.303 122.635 -4.332 RESID 24 (I): HA 4.744 4.744 3.935 0.809 RESID 24 (I): CA 57.544 57.544 62.673 -5.129 RESID 24 (I): CB 36.236 36.236 38.175 -1.939 RESID 24 (I): H 8.329 8.329 8.066 0.263 RESID 25 (K): N 129.189 129.189 128.615 0.574 RESID 25 (K): HA 4.886 4.886 4.934 -0.048 RESID 25 (K): CA 52.761 52.761 54.125 -1.364 RESID 25 (K): CB 31.647 31.647 34.536 -2.889 RESID 25 (K): H 9.102 9.102 8.297 0.805 RESID 26 (V): N 129.283 129.283 125.817 3.466 RESID 26 (V): HA 4.966 4.966 4.519 0.447 RESID 26 (V): CA 58.099 58.099 60.232 -2.133 RESID 26 (V): CB 31.370 31.370 36.060 -4.690 RESID 26 (V): H 9.057 9.057 8.500 0.557 RESID 27 (T): N 120.185 120.185 120.463 -0.278 RESID 27 (T): HA 5.542 5.542 5.219 0.323 RESID 27 (T): CA 56.977 56.977 61.728 -4.751 RESID 27 (T): CB 68.220 68.220 71.118 -2.898 RESID 27 (T): H 9.177 9.177 7.730 1.447 RESID 28 (W): N 123.046 123.046 123.448 -0.402 RESID 28 (W): HA 5.390 5.390 5.429 -0.039 RESID 28 (W): CA 53.617 53.617 55.305 -1.688 RESID 28 (W): CB 29.962 29.962 31.347 -1.385 RESID 28 (W): H 8.787 8.787 8.701 0.086 RESID 29 (N): N 116.792 116.792 117.849 -1.057 RESID 29 (N): HA 3.416 3.416 4.726 -1.310 RESID 29 (N): CA 51.265 51.265 52.916 -1.651 RESID 29 (N): CB 34.179 34.179 41.160 -6.981 RESID 29 (N): H 8.193 8.193 7.780 0.413 RESID 30 (D): N 118.710 118.710 121.456 -2.746 RESID 30 (D): HA 4.517 4.517 4.654 -0.137 RESID 30 (D): CA 51.462 51.462 55.132 -3.670 RESID 30 (D): CB 36.498 36.498 38.717 -2.219 RESID 30 (D): H 8.937 8.937 8.597 0.340 RESID 31 (G): N 106.542 106.542 106.496 0.046 RESID 31 (G): CA 43.466 43.466 45.117 -1.651 RESID 31 (G): H 7.594 7.594 7.746 -0.152 RESID 32 (K): N 121.904 121.904 121.889 0.015 RESID 32 (K): HA 3.889 3.889 4.207 -0.318 RESID 32 (K): CA 52.825 52.825 54.686 -1.861 RESID 32 (K): CB 28.130 28.130 32.087 -3.957 RESID 32 (K): H 7.510 7.510 7.858 -0.348 RESID 33 (E): N 119.124 119.124 123.148 -4.024 RESID 33 (E): HA 5.280 5.280 4.694 0.586 RESID 33 (E): CA 52.331 52.331 53.874 -1.543 RESID 33 (E): CB 31.709 31.709 32.960 -1.251 RESID 33 (E): H 7.843 7.843 8.159 -0.316 RESID 34 (Q): N 123.230 123.230 116.357 6.873 RESID 34 (Q): HA 4.423 4.423 4.547 -0.124 RESID 34 (Q): CA 52.297 52.297 55.337 -3.040 RESID 34 (Q): CB 30.242 30.242 31.944 -1.702 RESID 34 (Q): H 9.114 9.114 8.365 0.749 RESID 35 (T): N 119.194 119.194 112.638 6.556 RESID 35 (T): HA 5.241 5.241 5.272 -0.031 RESID 35 (T): CA 58.075 58.075 60.315 -2.240 RESID 35 (T): CB 67.936 67.936 71.704 -3.768 RESID 35 (T): H 8.397 8.397 8.230 0.167 RESID 36 (V): N 126.317 126.317 123.800 2.517 RESID 36 (V): HA 4.166 4.166 4.058 0.108 RESID 36 (V): CA 58.296 58.296 61.885 -3.589 RESID 36 (V): CB 31.785 31.785 32.907 -1.122 RESID 36 (V): H 8.976 8.976 8.450 0.526 RESID 37 (N): N 126.536 126.536 124.308 2.228 RESID 37 (N): HA 4.361 4.361 4.523 -0.162 RESID 37 (N): CA 55.094 55.094 55.470 -0.376 RESID 37 (N): CB 35.754 35.754 38.888 -3.134 RESID 37 (N): H 8.974 8.974 8.833 0.141 RESID 38 (T): N 112.460 112.460 110.779 1.681 RESID 38 (T): HA 4.850 4.850 4.663 0.187 RESID 38 (T): CA 58.536 58.536 61.869 -3.333 RESID 38 (T): CB 69.085 69.085 71.441 -2.356 RESID 38 (T): H 7.762 7.762 7.572 0.190 RESID 39 (L): N 126.316 126.316 124.183 2.133 RESID 39 (L): HA 4.543 4.543 4.746 -0.203 RESID 39 (L): CA 51.785 51.785 53.676 -1.891 RESID 39 (L): CB 42.341 42.341 45.340 -2.999 RESID 39 (L): H 8.572 8.572 9.234 -0.662 RESID 40 (G): N 116.669 116.669 111.629 5.040 RESID 40 (G): CA 42.265 42.265 44.243 -1.978 RESID 40 (G): H 9.303 9.303 8.425 0.878 RESID 41 (S): N 113.384 113.384 117.312 -3.928 RESID 41 (S): HA 3.612 3.612 4.359 -0.747 RESID 41 (S): CA 56.211 56.211 59.894 -3.683 RESID 41 (S): CB 60.482 60.482 62.030 -1.548 RESID 41 (S): H 7.883 7.883 8.463 -0.580 RESID 42 (H): N 120.045 120.045 119.502 0.543 RESID 42 (H): HA 4.432 4.432 4.200 0.232 RESID 42 (H): CA 55.004 55.004 58.499 -3.495 RESID 42 (H): CB 23.445 23.445 28.792 -5.347 RESID 42 (H): H 7.882 7.882 8.543 -0.661 RESID 43 (D): N 119.308 119.308 119.643 -0.335 RESID 43 (D): HA 5.037 5.037 4.745 0.292 RESID 43 (D): CA 50.078 50.078 55.103 -5.025 RESID 43 (D): CB 40.709 40.709 42.616 -1.907 RESID 43 (D): H 7.906 7.906 8.136 -0.230 RESID 44 (S): N 111.544 111.544 113.958 -2.414 RESID 44 (S): HA 5.617 5.617 5.446 0.171 RESID 44 (S): CA 53.597 53.597 56.881 -3.284 RESID 44 (S): CB 65.207 65.207 66.756 -1.549 RESID 44 (S): H 8.396 8.396 8.444 -0.048 RESID 45 (I): N 119.898 119.898 119.941 -0.043 RESID 45 (I): HA 4.510 4.510 4.542 -0.032 RESID 45 (I): CA 57.040 57.040 60.364 -3.324 RESID 45 (I): CB 39.246 39.246 42.105 -2.858 RESID 45 (I): H 8.726 8.726 8.735 -0.009 RESID 46 (D): N 123.866 123.866 126.301 -2.435 RESID 46 (D): HA 5.521 5.521 5.254 0.267 RESID 46 (D): CA 49.373 49.373 52.730 -3.357 RESID 46 (D): CB 40.812 40.812 43.249 -2.437 RESID 46 (D): H 7.891 7.891 8.164 -0.273 RESID 47 (F): N 116.649 116.649 121.117 -4.468 RESID 47 (F): HA 4.773 4.773 4.921 -0.148 RESID 47 (F): CA 53.088 53.088 55.486 -2.398 RESID 47 (F): CB 37.740 37.740 41.209 -3.469 RESID 47 (F): H 8.654 8.654 8.441 0.213 RESID 48 (S): N 114.033 114.033 116.419 -2.386 RESID 48 (S): HA 4.729 4.729 4.446 0.283 RESID 48 (S): CA 49.403 49.403 58.128 -8.725 RESID 48 (S): CB 61.957 61.957 63.964 -2.007 RESID 48 (S): H 8.667 8.667 8.618 0.049 RESID 49 (S): N 119.169 119.169 120.397 -1.228 RESID 49 (S): HA 4.357 4.357 4.438 -0.081 RESID 49 (S): CA 55.003 55.003 57.589 -2.586 RESID 49 (S): CB 61.708 61.708 65.181 -3.473 RESID 49 (S): H 8.644 8.644 8.648 -0.004 RESID 50 (D): N 120.389 120.389 126.832 -6.443 RESID 50 (D): HA 4.445 4.445 4.569 -0.124 RESID 50 (D): CA 52.432 52.432 54.797 -2.365 RESID 50 (D): CB 38.122 38.122 39.792 -1.670 RESID 50 (D): H 8.743 8.743 9.311 -0.568 RESID 51 (A): N 120.149 120.149 122.253 -2.104 RESID 51 (A): HA 4.626 4.626 4.679 -0.053 RESID 51 (A): CA 48.702 48.702 51.599 -2.897 RESID 51 (A): CB 19.196 19.196 21.594 -2.398 RESID 51 (A): H 8.178 8.178 7.974 0.204 RESID 52 (G): N 106.575 106.575 110.131 -3.556 RESID 52 (G): CA 42.867 42.867 46.938 -4.071 RESID 52 (G): H 8.465 8.465 8.945 -0.480 RESID 53 (S): N 111.247 111.247 111.559 -0.312 RESID 53 (S): HA 4.371 4.371 4.581 -0.210 RESID 53 (S): CA 55.270 55.270 57.260 -1.990 RESID 53 (S): CB 61.515 61.515 65.522 -4.006 RESID 53 (S): H 7.606 7.606 7.549 0.057 RESID 54 (V): N 124.481 124.481 121.751 2.730 RESID 54 (V): HA 4.306 4.306 4.058 0.248 RESID 54 (V): CA 59.775 59.775 61.235 -1.460 RESID 54 (V): CB 29.693 29.693 34.135 -4.442 RESID 54 (V): H 8.587 8.587 8.311 0.276 RESID 55 (Y): N 122.616 122.616 117.517 5.099 RESID 55 (Y): HA 5.181 5.181 5.147 0.034 RESID 55 (Y): CA 53.682 53.682 55.820 -2.138 RESID 55 (Y): CB 36.877 36.877 39.297 -2.420 RESID 55 (Y): H 8.586 8.586 8.092 0.494 RESID 56 (K): N 121.197 121.197 118.935 2.262 RESID 56 (K): HA 4.756 4.756 4.980 -0.224 RESID 56 (K): CA 53.406 53.406 55.324 -1.918 RESID 56 (K): CB 32.473 32.473 36.617 -4.144 RESID 56 (K): H 7.276 7.276 7.487 -0.211 RESID 57 (M): N 122.040 122.040 122.736 -0.696 RESID 57 (M): HA 5.440 5.440 5.327 0.113 RESID 57 (M): CA 52.893 52.893 55.673 -2.780 RESID 57 (M): CB 35.646 35.646 36.829 -1.183 RESID 57 (M): H 8.637 8.637 9.122 -0.485 RESID 58 (D): N 125.086 125.086 129.230 -4.144 RESID 58 (D): HA 5.740 5.740 5.019 0.721 RESID 58 (D): CA 50.784 50.784 53.433 -2.649 RESID 58 (D): CB 42.339 42.339 41.310 1.029 RESID 58 (D): H 9.367 9.367 8.625 0.742 RESID 59 (V): N 120.817 120.817 123.344 -2.527 RESID 59 (V): HA 5.058 5.058 4.516 0.542 RESID 59 (V): CA 58.103 58.103 62.125 -4.022 RESID 59 (V): CB 33.782 33.782 33.073 0.709 RESID 59 (V): H 8.890 8.890 8.172 0.718 RESID 60 (T): N 120.028 120.028 119.682 0.346 RESID 60 (T): HA 5.125 5.125 4.806 0.319 RESID 60 (T): CA 56.923 56.923 61.211 -4.288 RESID 60 (T): CB 68.946 68.946 70.141 -1.195 RESID 60 (T): H 8.578 8.578 8.951 -0.373 RESID 61 (G): N 108.812 108.812 113.347 -4.535 RESID 61 (G): CA 43.194 43.194 44.140 -0.946 RESID 61 (G): H 7.330 7.330 7.912 -0.582 RESID 62 (T): N 111.342 111.342 114.146 -2.804 RESID 62 (T): HA 5.333 5.333 5.362 -0.029 RESID 62 (T): CA 57.514 57.514 61.271 -3.757 RESID 62 (T): CB 69.348 69.348 72.453 -3.105 RESID 62 (T): H 8.013 8.013 7.954 0.059 RESID 63 (T): N 115.003 115.003 115.955 -0.952 RESID 63 (T): HA 4.751 4.751 4.182 0.569 RESID 63 (T): CA 58.700 58.700 60.807 -2.107 RESID 63 (T): CB 68.654 68.654 69.701 -1.047 RESID 63 (T): H 9.432 9.432 8.913 0.519 RESID 64 (Q): N 120.671 120.671 120.834 -0.163 RESID 64 (Q): HA 3.842 3.842 4.021 -0.179 RESID 64 (Q): CA 56.272 56.272 58.866 -2.594 RESID 64 (Q): CB 26.086 26.086 28.303 -2.217 RESID 64 (Q): H 8.037 8.037 8.468 -0.431 RESID 65 (S): N 110.096 110.096 112.923 -2.827 RESID 65 (S): HA 4.351 4.351 4.324 0.027 RESID 65 (S): CA 55.577 55.577 59.060 -3.483 RESID 65 (S): CB 60.350 60.350 63.375 -3.025 RESID 65 (S): H 7.670 7.670 7.662 0.008 RESID 66 (G): N 109.466 109.466 109.239 0.227 RESID 66 (G): CA 42.650 42.650 45.129 -2.478 RESID 66 (G): H 7.810 7.810 7.602 0.208 RESID 67 (E): N 121.149 121.149 121.046 0.103 RESID 67 (E): HA 4.303 4.303 4.302 0.001 RESID 67 (E): CA 53.919 53.919 56.561 -2.642 RESID 67 (E): CB 27.030 27.030 30.542 -3.512 RESID 67 (E): H 7.518 7.518 7.838 -0.320 RESID 68 (K): N 124.553 124.553 125.059 -0.506 RESID 68 (K): HA 4.886 4.886 4.546 0.340 RESID 68 (K): CA 53.002 53.002 56.792 -3.790 RESID 68 (K): CB 31.499 31.499 33.948 -2.449 RESID 68 (K): H 8.631 8.631 8.527 0.104 RESID 69 (F): N 119.363 119.363 119.495 -0.132 RESID 69 (F): HA 5.162 5.162 5.036 0.126 RESID 69 (F): CA 52.610 52.610 55.848 -3.238 RESID 69 (F): CB 39.531 39.531 41.307 -1.776 RESID 69 (F): H 8.180 8.180 8.307 -0.127 RESID 70 (T): N 113.468 113.468 111.345 2.123 RESID 70 (T): HA 5.331 5.331 4.766 0.565 RESID 70 (T): CA 57.694 57.694 60.243 -2.549 RESID 70 (T): CB 69.969 69.969 72.517 -2.548 RESID 70 (T): H 8.623 8.623 8.484 0.139 RESID 71 (G): N 110.469 110.469 107.876 2.593 RESID 71 (G): CA 42.758 42.758 44.327 -1.569 RESID 71 (G): H 8.955 8.955 8.078 0.877 RESID 72 (H): N 121.565 121.565 119.812 1.753 RESID 72 (H): HA 5.286 5.286 4.036 1.250 RESID 72 (H): CA 51.920 51.920 57.258 -5.338 RESID 72 (H): CB 28.409 28.409 26.453 1.956 RESID 72 (H): H 8.162 8.162 7.883 0.279 RESID 73 (F): N 122.114 122.114 121.148 0.966 RESID 73 (F): HA 4.994 4.994 4.800 0.194 RESID 73 (F): CA 54.002 54.002 57.217 -3.215 RESID 73 (F): CB 40.278 40.278 42.354 -2.076 RESID 73 (F): H 9.117 9.117 8.563 0.554 RESID 74 (K): N 122.834 122.834 121.366 1.468 RESID 74 (K): HA 4.876 4.876 4.762 0.114 RESID 74 (K): CA 52.801 52.801 55.442 -2.641 RESID 74 (K): CB 32.741 32.741 36.691 -3.950 RESID 74 (K): H 8.889 8.889 8.655 0.234 RESID 75 (G): N 109.821 109.821 110.936 -1.115 RESID 75 (G): CA 44.235 44.235 45.898 -1.663 RESID 75 (G): H 8.418 8.418 8.453 -0.035 RESID 76 (L): N 119.557 119.557 119.366 0.191 RESID 76 (L): HA 4.340 4.340 4.336 0.004 RESID 76 (L): CA 52.374 52.374 55.654 -3.280 RESID 76 (L): CB 39.659 39.659 41.939 -2.280 RESID 76 (L): H 7.893 7.893 8.095 -0.202 RESID 77 (V): N 118.411 118.411 120.985 -2.574 RESID 77 (V): HA 4.393 4.393 4.352 0.041 RESID 77 (V): CA 58.445 58.445 61.039 -2.594 RESID 77 (V): CB 32.212 32.212 33.859 -1.647 RESID 77 (V): H 8.583 8.583 8.714 -0.131 RESID 78 (G): N 111.284 111.284 112.667 -1.383 RESID 78 (G): CA 41.998 41.998 44.176 -2.178 RESID 78 (G): H 8.218 8.218 8.111 0.107 RESID 79 (K): N 120.895 120.895 121.332 -0.437 RESID 79 (K): HA 4.277 4.277 4.289 -0.012 RESID 79 (K): CA 54.451 54.451 56.650 -2.199 RESID 79 (K): CB 30.277 30.277 32.377 -2.100 RESID 79 (K): H 8.347 8.347 8.403 -0.056 RESID 80 (D): N 119.681 119.681 115.485 4.196 RESID 80 (D): HA 4.807 4.807 4.922 -0.115 RESID 80 (D): CA 51.234 51.234 52.797 -1.563 RESID 80 (D): CB 39.024 39.024 43.324 -4.300 RESID 80 (D): H 7.993 7.993 7.231 0.762 RESID 81 (T): N 118.659 118.659 114.086 4.573 RESID 81 (T): HA 4.076 4.076 4.639 -0.563 RESID 81 (T): CA 60.371 60.371 61.416 -1.045 RESID 81 (T): CB 67.694 67.694 71.978 -4.284 RESID 81 (T): H 8.002 8.002 7.948 0.054 RESID 82 (R): N 127.944 127.944 122.948 4.996 RESID 82 (R): HA 4.597 4.597 5.320 -0.723 RESID 82 (R): CA 52.171 52.171 54.248 -2.077 RESID 82 (R): CB 29.608 29.608 33.803 -4.195 RESID 82 (R): H 8.183 8.183 8.419 -0.236 RESID 83 (V): N 121.617 121.617 120.316 1.301 RESID 83 (V): HA 4.064 4.064 4.196 -0.132 RESID 83 (V): CA 57.675 57.675 61.139 -3.464 RESID 83 (V): CB 30.315 30.315 33.730 -3.414 RESID 83 (V): H 8.639 8.639 8.628 0.011 RESID 84 (F): N 124.702 124.702 127.072 -2.370 RESID 84 (F): HA 4.967 4.967 4.886 0.081 RESID 84 (F): CA 53.799 53.799 54.680 -0.881 RESID 84 (F): CB 38.688 38.688 39.132 -0.444 RESID 84 (F): H 9.198 9.198 9.011 0.187 RESID 85 (I): N 123.027 123.027 124.946 -1.919 RESID 85 (I): HA 4.447 4.447 4.193 0.254 RESID 85 (I): CA 57.913 57.913 62.035 -4.122 RESID 85 (I): CB 35.870 35.870 37.768 -1.898 RESID 85 (I): H 8.650 8.650 8.207 0.443 RESID 86 (E): N 124.137 124.137 123.577 0.560 RESID 86 (E): HA 4.575 4.575 4.771 -0.196 RESID 86 (E): CA 51.531 51.531 53.907 -2.376 RESID 86 (E): CB 31.527 31.527 32.928 -1.401 RESID 86 (E): H 8.754 8.754 7.899 0.855 RESID 87 (L): N 120.087 120.087 120.506 -0.419 RESID 87 (L): HA 4.861 4.861 4.908 -0.047 RESID 87 (L): CA 51.130 51.130 54.609 -3.479 RESID 87 (L): CB 41.260 41.260 43.208 -1.948 RESID 87 (L): H 8.394 8.394 8.548 -0.154 RESID 88 (D): N 123.072 123.072 119.344 3.728 RESID 88 (D): HA 4.659 4.659 4.754 -0.095 RESID 88 (D): CA 49.219 49.219 53.273 -4.054 RESID 88 (D): CB 39.107 39.107 43.277 -4.170 RESID 88 (D): H 8.770 8.770 8.563 0.207 RESID 89 (E): N 117.437 117.437 117.892 -0.455 RESID 89 (E): HA 4.076 4.076 4.062 0.014 RESID 89 (E): CA 55.988 55.988 59.254 -3.266 RESID 89 (E): CB 26.162 26.162 28.777 -2.615 RESID 89 (E): H 9.033 9.033 8.887 0.146 RESID 90 (N): N 118.824 118.824 117.824 1.000 RESID 90 (N): HA 4.786 4.786 4.830 -0.044 RESID 90 (N): CA 50.170 50.170 53.159 -2.989 RESID 90 (N): CB 36.696 36.696 39.087 -2.391 RESID 90 (N): H 8.351 8.351 8.314 0.037 RESID 91 (A): N 118.167 118.167 120.442 -2.275 RESID 91 (A): HA 3.752 3.752 3.887 -0.135 RESID 91 (A): CA 51.255 51.255 53.374 -2.119 RESID 91 (A): CB 13.918 13.918 17.416 -3.498 RESID 91 (A): H 8.284 8.284 8.411 -0.127 RESID 92 (D): N 118.574 118.574 118.612 -0.038 RESID 92 (D): HA 4.932 4.932 4.868 0.064 RESID 92 (D): CA 50.816 50.816 52.876 -2.060 RESID 92 (D): CB 39.170 39.170 43.247 -4.077 RESID 92 (D): H 8.215 8.215 7.693 0.522 RESID 93 (V): N 121.604 121.604 122.691 -1.087 RESID 93 (V): HA 4.069 4.069 4.093 -0.024 RESID 93 (V): CA 60.454 60.454 64.086 -3.632 RESID 93 (V): CB 28.988 28.988 30.823 -1.835 RESID 93 (V): H 8.440 8.440 8.629 -0.189 RESID 94 (Q): N 125.344 125.344 126.631 -1.287 RESID 94 (Q): HA 4.761 4.761 4.775 -0.014 RESID 94 (Q): CA 50.314 50.314 52.985 -2.671 RESID 94 (Q): CB 29.399 29.399 31.260 -1.861 RESID 94 (Q): H 8.958 8.958 8.428 0.530 RESID 95 (V): N 119.370 119.370 118.458 0.912 RESID 95 (V): HA 5.061 5.061 4.809 0.252 RESID 95 (V): CA 57.280 57.280 61.249 -3.969 RESID 95 (V): CB 30.926 30.926 35.158 -4.232 RESID 95 (V): H 8.420 8.420 8.323 0.097 RESID 96 (F): N 126.219 126.219 126.036 0.183 RESID 96 (F): HA 5.032 5.032 5.131 -0.099 RESID 96 (F): CA 53.890 53.890 56.377 -2.487 RESID 96 (F): CB 40.503 40.503 43.189 -2.686 RESID 96 (F): H 9.314 9.314 9.595 -0.281 RESID 97 (I): N 123.424 123.424 116.615 6.809 RESID 97 (I): HA 4.814 4.814 4.190 0.624 RESID 97 (I): CA 55.066 55.066 57.020 -1.954 RESID 97 (I): CB 37.277 37.277 40.626 -3.349 RESID 97 (I): H 7.613 7.613 7.175 0.438 RESID 98 (P): HA 4.270 4.270 4.503 -0.233 RESID 98 (P): CA 59.998 59.998 62.842 -2.844 RESID 98 (P): CB 29.657 29.657 31.800 -2.143 RESID 99 (Q): N 121.028 121.028 122.276 -1.248 RESID 99 (Q): HA 4.455 4.455 4.429 0.026 RESID 99 (Q): CA 52.620 52.620 54.750 -2.130 RESID 99 (Q): CB 28.443 28.443 31.455 -3.012 RESID 99 (Q): H 8.507 8.507 8.193 0.314 RESID 100 (G): N 110.029 110.029 108.511 1.518 RESID 100 (G): CA 42.628 42.628 45.328 -2.700 RESID 100 (G): H 8.356 8.356 8.230 0.126 RESID 101 (E): N 120.385 120.385 122.978 -2.593 RESID 101 (E): HA 4.291 4.291 4.296 -0.005 RESID 101 (E): CA 53.751 53.751 55.530 -1.779 RESID 101 (E): CB 27.830 27.830 28.739 -0.909 RESID 101 (E): H 8.378 8.378 8.757 -0.379 RESID 102 (I): N 120.838 120.838 123.008 -2.170 RESID 102 (I): HA 4.166 4.166 3.957 0.209 RESID 102 (I): CA 58.368 58.368 61.638 -3.270 RESID 102 (I): CB 36.713 36.713 37.721 -1.008 RESID 102 (I): H 8.168 8.168 7.658 0.510 N HA C CA CB H RESID 3 (Q): 1.100 -0.138 ----- ----- -3.599 -0.261 RESID 4 (D): 2.180 -0.238 ----- -2.743 -2.917 -0.025 RESID 5 (G): -0.407 ----- ----- -2.229 ----- 0.185 RESID 6 (K): 0.388 -0.264 ----- -2.662 -3.911 0.367 RESID 7 (E): -1.560 -0.171 ----- -2.636 -2.780 -0.187 RESID 8 (T): 2.629 -0.257 ----- -1.961 -3.072 0.387 RESID 9 (T): 3.048 -0.240 ----- -2.097 -2.935 0.205 RESID 10 (T): 5.434 0.081 ----- -2.082 -3.950 0.554 RESID 11 (I): 6.016 -0.899 ----- -2.150 -5.649 0.295 RESID 12 (R): -0.114 0.269 ----- -3.137 -2.974 -0.192 RESID 13 (L): 0.680 0.252 ----- -3.284 -2.333 0.237 RESID 14 (I): 0.765 -0.506 ----- -1.681 -1.831 -0.052 RESID 15 (N): -1.649 0.169 ----- -2.570 -3.111 -0.573 RESID 16 (Q): 4.209 1.467 ----- -2.918 0.371 1.312 RESID 17 (T): 0.766 -0.007 ----- -0.506 -2.106 -0.062 RESID 18 (Y): -4.887 -0.368 ----- -1.726 -2.857 -1.447 RESID 19 (F): 1.722 0.124 ----- -2.889 -1.274 0.983 RESID 20 (N): 0.817 -0.652 ----- 0.053 -5.862 0.246 RESID 21 (V): -0.649 0.103 ----- -2.629 -3.615 -0.675 RESID 22 (K): -2.040 0.363 ----- -4.701 1.252 0.500 RESID 23 (N): 1.890 -0.559 ----- -1.708 -4.728 0.324 RESID 24 (I): -4.332 0.809 ----- -5.129 -1.939 0.263 RESID 25 (K): 0.574 -0.048 ----- -1.364 -2.889 0.805 RESID 26 (V): 3.466 0.447 ----- -2.133 -4.690 0.557 RESID 27 (T): -0.278 0.323 ----- -4.751 -2.898 1.447 RESID 28 (W): -0.402 -0.039 ----- -1.688 -1.385 0.086 RESID 29 (N): -1.057 -1.310 ----- -1.651 -6.981 0.413 RESID 30 (D): -2.746 -0.137 ----- -3.670 -2.219 0.340 RESID 31 (G): 0.046 ----- ----- -1.651 ----- -0.152 RESID 32 (K): 0.015 -0.318 ----- -1.861 -3.957 -0.348 RESID 33 (E): -4.024 0.586 ----- -1.543 -1.251 -0.316 RESID 34 (Q): 6.873 -0.124 ----- -3.040 -1.702 0.749 RESID 35 (T): 6.556 -0.031 ----- -2.240 -3.768 0.167 RESID 36 (V): 2.517 0.108 ----- -3.589 -1.122 0.526 RESID 37 (N): 2.228 -0.162 ----- -0.376 -3.134 0.141 RESID 38 (T): 1.681 0.187 ----- -3.333 -2.356 0.190 RESID 39 (L): 2.133 -0.203 ----- -1.891 -2.999 -0.662 RESID 40 (G): 5.040 ----- ----- -1.978 ----- 0.878 RESID 41 (S): -3.928 -0.747 ----- -3.683 -1.548 -0.580 RESID 42 (H): 0.543 0.232 ----- -3.495 -5.347 -0.661 RESID 43 (D): -0.335 0.292 ----- -5.025 -1.907 -0.230 RESID 44 (S): -2.414 0.171 ----- -3.284 -1.549 -0.048 RESID 45 (I): -0.043 -0.032 ----- -3.324 -2.858 -0.009 RESID 46 (D): -2.435 0.267 ----- -3.357 -2.437 -0.273 RESID 47 (F): -4.468 -0.148 ----- -2.398 -3.469 0.213 RESID 48 (S): -2.386 0.283 ----- -8.725 -2.007 0.049 RESID 49 (S): -1.228 -0.081 ----- -2.586 -3.473 -0.004 RESID 50 (D): -6.443 -0.124 ----- -2.365 -1.670 -0.568 RESID 51 (A): -2.104 -0.053 ----- -2.897 -2.398 0.204 RESID 52 (G): -3.556 ----- ----- -4.071 ----- -0.480 RESID 53 (S): -0.312 -0.210 ----- -1.990 -4.006 0.057 RESID 54 (V): 2.730 0.248 ----- -1.460 -4.442 0.276 RESID 55 (Y): 5.099 0.034 ----- -2.138 -2.420 0.494 RESID 56 (K): 2.262 -0.224 ----- -1.918 -4.144 -0.211 RESID 57 (M): -0.696 0.113 ----- -2.780 -1.183 -0.485 RESID 58 (D): -4.144 0.721 ----- -2.649 1.029 0.742 RESID 59 (V): -2.527 0.542 ----- -4.022 0.709 0.718 RESID 60 (T): 0.346 0.319 ----- -4.288 -1.195 -0.373 RESID 61 (G): -4.535 ----- ----- -0.946 ----- -0.582 RESID 62 (T): -2.804 -0.029 ----- -3.757 -3.105 0.059 RESID 63 (T): -0.952 0.569 ----- -2.107 -1.047 0.519 RESID 64 (Q): -0.163 -0.179 ----- -2.594 -2.217 -0.431 RESID 65 (S): -2.827 0.027 ----- -3.483 -3.025 0.008 RESID 66 (G): 0.227 ----- ----- -2.478 ----- 0.208 RESID 67 (E): 0.103 0.001 ----- -2.642 -3.512 -0.320 RESID 68 (K): -0.506 0.340 ----- -3.790 -2.449 0.104 RESID 69 (F): -0.132 0.126 ----- -3.238 -1.776 -0.127 RESID 70 (T): 2.123 0.565 ----- -2.549 -2.548 0.139 RESID 71 (G): 2.593 ----- ----- -1.569 ----- 0.877 RESID 72 (H): 1.753 1.250 ----- -5.338 1.956 0.279 RESID 73 (F): 0.966 0.194 ----- -3.215 -2.076 0.554 RESID 74 (K): 1.468 0.114 ----- -2.641 -3.950 0.234 RESID 75 (G): -1.115 ----- ----- -1.663 ----- -0.035 RESID 76 (L): 0.191 0.004 ----- -3.280 -2.280 -0.202 RESID 77 (V): -2.574 0.041 ----- -2.594 -1.647 -0.131 RESID 78 (G): -1.383 ----- ----- -2.178 ----- 0.107 RESID 79 (K): -0.437 -0.012 ----- -2.199 -2.100 -0.056 RESID 80 (D): 4.196 -0.115 ----- -1.563 -4.300 0.762 RESID 81 (T): 4.573 -0.563 ----- -1.045 -4.284 0.054 RESID 82 (R): 4.996 -0.723 ----- -2.077 -4.195 -0.236 RESID 83 (V): 1.301 -0.132 ----- -3.464 -3.414 0.011 RESID 84 (F): -2.370 0.081 ----- -0.881 -0.444 0.187 RESID 85 (I): -1.919 0.254 ----- -4.122 -1.898 0.443 RESID 86 (E): 0.560 -0.196 ----- -2.376 -1.401 0.855 RESID 87 (L): -0.419 -0.047 ----- -3.479 -1.948 -0.154 RESID 88 (D): 3.728 -0.095 ----- -4.054 -4.170 0.207 RESID 89 (E): -0.455 0.014 ----- -3.266 -2.615 0.146 RESID 90 (N): 1.000 -0.044 ----- -2.989 -2.391 0.037 RESID 91 (A): -2.275 -0.135 ----- -2.119 -3.498 -0.127 RESID 92 (D): -0.038 0.064 ----- -2.060 -4.077 0.522 RESID 93 (V): -1.087 -0.024 ----- -3.632 -1.835 -0.189 RESID 94 (Q): -1.287 -0.014 ----- -2.671 -1.861 0.530 RESID 95 (V): 0.912 0.252 ----- -3.969 -4.232 0.097 RESID 96 (F): 0.183 -0.099 ----- -2.487 -2.686 -0.281 RESID 97 (I): 6.809 0.624 ----- -1.954 -3.349 0.438 RESID 98 (P): ----- -0.233 ----- -2.844 -2.143 ----- RESID 99 (Q): -1.248 0.026 ----- -2.130 -3.012 0.314 RESID 100 (G): 1.518 ----- ----- -2.700 ----- 0.126 RESID 101 (E): -2.593 -0.005 ----- -1.779 -0.909 -0.379 RESID 102 (I): -2.170 0.209 ----- -3.270 -1.008 0.510 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 99 Average Difference: -0.187 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 91 Average Difference: -0.017 +/- 0.402 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: 2.944 ppm Count: 100 Average Difference: 2.699 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 3.022 ppm Count: 91 Average Difference: 2.627 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 99 Average Difference: -0.112 +/- 0.454 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.482 -0.251 RESID 2 (A): CA 50.533 50.533 51.811 -1.278 RESID 2 (A): CB 16.644 16.644 19.460 -2.816 RESID 3 (Q): N 118.180 118.180 116.919 1.261 RESID 3 (Q): HA 4.268 4.268 4.087 0.181 RESID 3 (Q): CB 26.439 26.439 28.015 -1.576 RESID 3 (Q): H 8.579 8.579 8.669 -0.090 RESID 4 (D): N 120.328 120.328 119.461 0.867 RESID 4 (D): HA 4.497 4.497 4.812 -0.315 RESID 4 (D): CA 51.765 51.765 54.326 -2.561 RESID 4 (D): CB 38.522 38.522 40.803 -2.281 RESID 4 (D): H 8.061 8.061 8.075 -0.014 RESID 5 (G): N 109.114 109.114 109.975 -0.861 RESID 5 (G): CA 43.030 43.030 45.355 -2.325 RESID 5 (G): H 8.322 8.322 8.191 0.131 RESID 6 (K): N 120.397 120.397 120.483 -0.086 RESID 6 (K): HA 4.297 4.297 4.461 -0.164 RESID 6 (K): CA 53.319 53.319 56.029 -2.710 RESID 6 (K): CB 30.441 30.441 32.929 -2.488 RESID 6 (K): H 8.030 8.030 8.308 -0.278 RESID 7 (E): N 122.113 122.113 122.868 -0.755 RESID 7 (E): HA 4.295 4.295 4.417 -0.122 RESID 7 (E): CA 53.287 53.287 55.636 -2.349 RESID 7 (E): CB 27.757 27.757 28.549 -0.792 RESID 7 (E): H 8.464 8.464 8.552 -0.088 RESID 8 (T): N 114.459 114.459 114.202 0.257 RESID 8 (T): HA 4.543 4.543 4.807 -0.264 RESID 8 (T): CA 57.966 57.966 60.926 -2.960 RESID 8 (T): CB 68.123 68.123 69.842 -1.719 RESID 8 (T): H 7.984 7.984 7.881 0.103 RESID 9 (T): N 116.229 116.229 113.560 2.669 RESID 9 (T): HA 4.584 4.584 4.829 -0.245 RESID 9 (T): CA 58.575 58.575 60.779 -2.204 RESID 9 (T): CB 67.866 67.866 70.447 -2.581 RESID 9 (T): H 8.140 8.140 8.303 -0.163 RESID 10 (T): N 118.509 118.509 115.858 2.651 RESID 10 (T): HA 4.563 4.563 4.716 -0.153 RESID 10 (T): CA 59.364 59.364 62.164 -2.800 RESID 10 (T): CB 68.411 68.411 71.746 -3.335 RESID 10 (T): H 8.544 8.544 8.062 0.482 RESID 11 (I): N 126.772 126.772 124.236 2.536 RESID 11 (I): HA 4.025 4.025 4.794 -0.769 RESID 11 (I): CA 57.323 57.323 58.977 -1.654 RESID 11 (I): CB 36.340 36.340 41.562 -5.222 RESID 11 (I): H 8.595 8.595 8.460 0.135 RESID 12 (R): N 125.922 125.922 125.154 0.768 RESID 12 (R): HA 4.993 4.993 4.841 0.152 RESID 12 (R): CA 50.890 50.890 54.431 -3.541 RESID 12 (R): CB 30.964 30.964 34.152 -3.188 RESID 12 (R): H 8.031 8.031 8.026 0.005 RESID 13 (L): N 126.771 126.771 127.656 -0.885 RESID 13 (L): HA 4.943 4.943 4.726 0.217 RESID 13 (L): CA 50.626 50.626 53.906 -3.280 RESID 13 (L): CB 42.033 42.033 42.971 -0.938 RESID 13 (L): H 8.828 8.828 8.896 -0.068 RESID 14 (I): N 123.438 123.438 125.198 -1.760 RESID 14 (I): HA 4.177 4.177 4.663 -0.486 RESID 14 (I): CA 58.514 58.514 60.116 -1.602 RESID 14 (I): CB 38.667 38.667 39.573 -0.906 RESID 14 (I): H 8.847 8.847 9.193 -0.346 RESID 15 (N): N 123.130 123.130 124.365 -1.235 RESID 15 (N): HA 4.880 4.880 4.958 -0.078 RESID 15 (N): CA 48.668 48.668 51.873 -3.205 RESID 15 (N): CB 34.821 34.821 38.546 -3.725 RESID 15 (N): H 8.446 8.446 8.909 -0.463 RESID 16 (Q): N 125.061 125.061 121.697 3.364 RESID 16 (Q): HA 4.531 4.531 3.523 1.008 RESID 16 (Q): CA 52.160 52.160 54.745 -2.585 RESID 16 (Q): CB 26.904 26.904 27.126 -0.222 RESID 16 (Q): H 9.063 9.063 7.801 1.262 RESID 17 (T): N 110.936 110.936 111.373 -0.437 RESID 17 (T): HA 4.415 4.415 4.310 0.105 RESID 17 (T): CA 58.240 58.240 59.542 -1.302 RESID 17 (T): CB 67.913 67.913 70.304 -2.391 RESID 17 (T): H 7.765 7.765 7.766 -0.001 RESID 18 (Y): N 112.380 112.380 118.448 -6.068 RESID 18 (Y): HA 4.355 4.355 4.562 -0.207 RESID 18 (Y): CA 54.029 54.029 57.209 -3.180 RESID 18 (Y): CB 34.567 34.567 37.787 -3.220 RESID 18 (Y): H 6.950 6.950 8.409 -1.459 RESID 19 (F): N 119.710 119.710 113.548 6.162 RESID 19 (F): HA 4.996 4.996 4.599 0.397 RESID 19 (F): CA 52.010 52.010 53.539 -1.529 RESID 19 (F): CB 38.471 38.471 41.116 -2.645 RESID 19 (F): H 8.014 8.014 6.600 1.414 RESID 20 (N): N 117.921 117.921 117.617 0.304 RESID 20 (N): HA 4.689 4.689 5.586 -0.897 RESID 20 (N): CA 52.037 52.037 51.900 0.137 RESID 20 (N): CB 36.306 36.306 41.382 -5.076 RESID 20 (N): H 8.724 8.724 8.418 0.306 RESID 21 (V): N 115.311 115.311 115.007 0.304 RESID 21 (V): HA 4.884 4.884 4.907 -0.023 RESID 21 (V): CA 57.501 57.501 60.103 -2.602 RESID 21 (V): CB 31.845 31.845 35.721 -3.876 RESID 21 (V): H 8.186 8.186 8.663 -0.477 RESID 22 (K): N 119.772 119.772 120.796 -1.024 RESID 22 (K): HA 5.002 5.002 4.802 0.200 RESID 22 (K): CA 51.533 51.533 56.069 -4.535 RESID 22 (K): CB 34.265 34.265 33.197 1.068 RESID 22 (K): H 9.331 9.331 8.178 1.153 RESID 23 (N): N 116.781 116.781 114.766 2.015 RESID 23 (N): HA 4.203 4.203 4.749 -0.546 RESID 23 (N): CA 50.933 50.933 52.619 -1.686 RESID 23 (N): CB 34.520 34.520 39.024 -4.504 RESID 23 (N): H 8.573 8.573 8.044 0.529 RESID 24 (I): N 118.303 118.303 122.105 -3.802 RESID 24 (I): HA 4.744 4.744 4.221 0.523 RESID 24 (I): CA 57.544 57.544 61.953 -4.409 RESID 24 (I): CB 36.236 36.236 37.721 -1.486 RESID 24 (I): H 8.329 8.329 8.125 0.204 RESID 25 (K): N 129.189 129.189 127.965 1.224 RESID 25 (K): HA 4.886 4.886 4.771 0.115 RESID 25 (K): CA 52.761 52.761 54.778 -2.017 RESID 25 (K): CB 31.647 31.647 34.053 -2.406 RESID 25 (K): H 9.102 9.102 8.933 0.169 RESID 26 (V): N 129.283 129.283 126.425 2.858 RESID 26 (V): HA 4.966 4.966 4.474 0.492 RESID 26 (V): CA 58.099 58.099 62.037 -3.938 RESID 26 (V): CB 31.370 31.370 34.557 -3.187 RESID 26 (V): H 9.057 9.057 8.892 0.165 RESID 27 (T): N 120.185 120.185 120.976 -0.791 RESID 27 (T): HA 5.542 5.542 5.202 0.340 RESID 27 (T): CA 56.977 56.977 61.067 -4.090 RESID 27 (T): CB 68.220 68.220 71.197 -2.977 RESID 27 (T): H 9.177 9.177 9.183 -0.006 RESID 28 (W): N 123.046 123.046 122.150 0.896 RESID 28 (W): HA 5.390 5.390 5.345 0.045 RESID 28 (W): CA 53.617 53.617 55.843 -2.227 RESID 28 (W): CB 29.962 29.962 30.783 -0.821 RESID 28 (W): H 8.787 8.787 8.124 0.663 RESID 29 (N): N 116.792 116.792 117.121 -0.329 RESID 29 (N): HA 3.416 3.416 4.616 -1.200 RESID 29 (N): CA 51.265 51.265 52.817 -1.552 RESID 29 (N): CB 34.179 34.179 40.664 -6.486 RESID 29 (N): H 8.193 8.193 7.481 0.712 RESID 30 (D): N 118.710 118.710 119.483 -0.773 RESID 30 (D): HA 4.517 4.517 4.623 -0.106 RESID 30 (D): CA 51.462 51.462 54.904 -3.442 RESID 30 (D): CB 36.498 36.498 41.257 -4.759 RESID 30 (D): H 8.937 8.937 8.576 0.361 RESID 31 (G): N 106.542 106.542 105.644 0.898 RESID 31 (G): CA 43.466 43.466 44.924 -1.458 RESID 31 (G): H 7.594 7.594 7.700 -0.106 RESID 32 (K): N 121.904 121.904 121.888 0.016 RESID 32 (K): HA 3.889 3.889 4.407 -0.518 RESID 32 (K): CA 52.825 52.825 54.501 -1.676 RESID 32 (K): CB 28.130 28.130 32.931 -4.801 RESID 32 (K): H 7.510 7.510 7.608 -0.098 RESID 33 (E): N 119.124 119.124 121.990 -2.866 RESID 33 (E): HA 5.280 5.280 4.693 0.587 RESID 33 (E): CA 52.331 52.331 53.834 -1.504 RESID 33 (E): CB 31.709 31.709 33.099 -1.390 RESID 33 (E): H 7.843 7.843 8.264 -0.421 RESID 34 (Q): N 123.230 123.230 116.766 6.464 RESID 34 (Q): HA 4.423 4.423 4.755 -0.332 RESID 34 (Q): CA 52.297 52.297 54.316 -2.019 RESID 34 (Q): CB 30.242 30.242 31.526 -1.284 RESID 34 (Q): H 9.114 9.114 8.468 0.646 RESID 35 (T): N 119.194 119.194 111.373 7.821 RESID 35 (T): HA 5.241 5.241 5.276 -0.035 RESID 35 (T): CA 58.075 58.075 60.124 -2.049 RESID 35 (T): CB 67.936 67.936 71.765 -3.829 RESID 35 (T): H 8.397 8.397 8.130 0.267 RESID 36 (V): N 126.317 126.317 122.627 3.690 RESID 36 (V): HA 4.166 4.166 4.168 -0.002 RESID 36 (V): CA 58.296 58.296 60.959 -2.663 RESID 36 (V): CB 31.785 31.785 32.747 -0.962 RESID 36 (V): H 8.976 8.976 8.419 0.557 RESID 37 (N): N 126.536 126.536 121.973 4.563 RESID 37 (N): HA 4.361 4.361 4.544 -0.183 RESID 37 (N): CA 55.094 55.094 55.181 -0.087 RESID 37 (N): CB 35.754 35.754 39.190 -3.436 RESID 37 (N): H 8.974 8.974 8.809 0.165 RESID 38 (T): N 112.460 112.460 112.899 -0.439 RESID 38 (T): HA 4.850 4.850 4.931 -0.081 RESID 38 (T): CA 58.536 58.536 62.062 -3.526 RESID 38 (T): CB 69.085 69.085 72.023 -2.938 RESID 38 (T): H 7.762 7.762 7.797 -0.035 RESID 39 (L): N 126.316 126.316 125.143 1.173 RESID 39 (L): HA 4.543 4.543 4.664 -0.121 RESID 39 (L): CA 51.785 51.785 54.072 -2.287 RESID 39 (L): CB 42.341 42.341 45.747 -3.406 RESID 39 (L): H 8.572 8.572 9.102 -0.530 RESID 40 (G): N 116.669 116.669 111.172 5.497 RESID 40 (G): CA 42.265 42.265 44.360 -2.095 RESID 40 (G): H 9.303 9.303 8.747 0.556 RESID 41 (S): N 113.384 113.384 116.728 -3.344 RESID 41 (S): HA 3.612 3.612 4.225 -0.613 RESID 41 (S): CA 56.211 56.211 59.718 -3.507 RESID 41 (S): CB 60.482 60.482 62.913 -2.431 RESID 41 (S): H 7.883 7.883 8.530 -0.647 RESID 42 (H): N 120.045 120.045 120.902 -0.857 RESID 42 (H): HA 4.432 4.432 4.156 0.276 RESID 42 (H): CA 55.004 55.004 58.294 -3.290 RESID 42 (H): CB 23.445 23.445 28.545 -5.100 RESID 42 (H): H 7.882 7.882 9.069 -1.187 RESID 43 (D): N 119.308 119.308 119.034 0.274 RESID 43 (D): HA 5.037 5.037 4.578 0.459 RESID 43 (D): CA 50.078 50.078 56.544 -6.466 RESID 43 (D): CB 40.709 40.709 42.080 -1.371 RESID 43 (D): H 7.906 7.906 7.584 0.322 RESID 44 (S): N 111.544 111.544 112.425 -0.881 RESID 44 (S): HA 5.617 5.617 5.109 0.508 RESID 44 (S): CA 53.597 53.597 57.528 -3.931 RESID 44 (S): CB 65.207 65.207 65.924 -0.717 RESID 44 (S): H 8.396 8.396 8.395 0.001 RESID 45 (I): N 119.898 119.898 119.967 -0.069 RESID 45 (I): HA 4.510 4.510 4.306 0.204 RESID 45 (I): CA 57.040 57.040 61.588 -4.548 RESID 45 (I): CB 39.246 39.246 41.752 -2.506 RESID 45 (I): H 8.726 8.726 8.256 0.470 RESID 46 (D): N 123.866 123.866 127.035 -3.169 RESID 46 (D): HA 5.521 5.521 5.434 0.087 RESID 46 (D): CA 49.373 49.373 52.545 -3.172 RESID 46 (D): CB 40.812 40.812 43.561 -2.749 RESID 46 (D): H 7.891 7.891 8.270 -0.379 RESID 47 (F): N 116.649 116.649 121.827 -5.178 RESID 47 (F): HA 4.773 4.773 4.949 -0.176 RESID 47 (F): CA 53.088 53.088 55.898 -2.809 RESID 47 (F): CB 37.740 37.740 41.599 -3.859 RESID 47 (F): H 8.654 8.654 8.471 0.183 RESID 48 (S): N 114.033 114.033 118.412 -4.379 RESID 48 (S): HA 4.729 4.729 4.295 0.434 RESID 48 (S): CA 49.403 49.403 59.284 -9.881 RESID 48 (S): CB 61.957 61.957 63.846 -1.889 RESID 48 (S): H 8.667 8.667 8.791 -0.124 RESID 49 (S): N 119.169 119.169 122.283 -3.114 RESID 49 (S): HA 4.357 4.357 4.804 -0.447 RESID 49 (S): CA 55.003 55.003 57.375 -2.372 RESID 49 (S): CB 61.708 61.708 64.821 -3.113 RESID 49 (S): H 8.644 8.644 8.738 -0.094 RESID 50 (D): N 120.389 120.389 126.483 -6.094 RESID 50 (D): HA 4.445 4.445 4.457 -0.012 RESID 50 (D): CA 52.432 52.432 55.778 -3.346 RESID 50 (D): CB 38.122 38.122 41.155 -3.033 RESID 50 (D): H 8.743 8.743 9.176 -0.433 RESID 51 (A): N 120.149 120.149 120.964 -0.815 RESID 51 (A): HA 4.626 4.626 4.466 0.160 RESID 51 (A): CA 48.702 48.702 52.326 -3.624 RESID 51 (A): CB 19.196 19.196 20.189 -0.993 RESID 51 (A): H 8.178 8.178 7.961 0.217 RESID 52 (G): N 106.575 106.575 106.807 -0.232 RESID 52 (G): CA 42.867 42.867 45.747 -2.880 RESID 52 (G): H 8.465 8.465 8.881 -0.416 RESID 53 (S): N 111.247 111.247 113.120 -1.873 RESID 53 (S): HA 4.371 4.371 4.656 -0.285 RESID 53 (S): CA 55.270 55.270 57.006 -1.736 RESID 53 (S): CB 61.515 61.515 66.428 -4.913 RESID 53 (S): H 7.606 7.606 7.590 0.016 RESID 54 (V): N 124.481 124.481 121.146 3.335 RESID 54 (V): HA 4.306 4.306 4.172 0.134 RESID 54 (V): CA 59.775 59.775 60.581 -0.806 RESID 54 (V): CB 29.693 29.693 34.598 -4.905 RESID 54 (V): H 8.587 8.587 8.583 0.004 RESID 55 (Y): N 122.616 122.616 121.194 1.422 RESID 55 (Y): HA 5.181 5.181 5.188 -0.007 RESID 55 (Y): CA 53.682 53.682 55.462 -1.780 RESID 55 (Y): CB 36.877 36.877 39.893 -3.016 RESID 55 (Y): H 8.586 8.586 7.784 0.802 RESID 56 (K): N 121.197 121.197 118.438 2.759 RESID 56 (K): HA 4.756 4.756 5.003 -0.247 RESID 56 (K): CA 53.406 53.406 55.253 -1.847 RESID 56 (K): CB 32.473 32.473 36.298 -3.825 RESID 56 (K): H 7.276 7.276 7.368 -0.092 RESID 57 (M): N 122.040 122.040 122.238 -0.198 RESID 57 (M): HA 5.440 5.440 5.423 0.017 RESID 57 (M): CA 52.893 52.893 54.783 -1.890 RESID 57 (M): CB 35.646 35.646 37.895 -2.248 RESID 57 (M): H 8.637 8.637 8.936 -0.299 RESID 58 (D): N 125.086 125.086 124.068 1.018 RESID 58 (D): HA 5.740 5.740 4.876 0.864 RESID 58 (D): CA 50.784 50.784 53.129 -2.345 RESID 58 (D): CB 42.339 42.339 43.738 -1.399 RESID 58 (D): H 9.367 9.367 8.801 0.566 RESID 59 (V): N 120.817 120.817 119.904 0.913 RESID 59 (V): HA 5.058 5.058 4.948 0.110 RESID 59 (V): CA 58.103 58.103 59.066 -0.963 RESID 59 (V): CB 33.782 33.782 35.110 -1.328 RESID 59 (V): H 8.890 8.890 8.225 0.665 RESID 60 (T): N 120.028 120.028 116.621 3.407 RESID 60 (T): HA 5.125 5.125 5.160 -0.035 RESID 60 (T): CA 56.923 56.923 60.502 -3.579 RESID 60 (T): CB 68.946 68.946 70.456 -1.510 RESID 60 (T): H 8.578 8.578 8.634 -0.056 RESID 61 (G): N 108.812 108.812 111.752 -2.940 RESID 61 (G): CA 43.194 43.194 44.134 -0.940 RESID 61 (G): H 7.330 7.330 7.982 -0.652 RESID 62 (T): N 111.342 111.342 114.727 -3.385 RESID 62 (T): HA 5.333 5.333 5.192 0.141 RESID 62 (T): CA 57.514 57.514 60.563 -3.049 RESID 62 (T): CB 69.348 69.348 72.035 -2.688 RESID 62 (T): H 8.013 8.013 7.843 0.170 RESID 63 (T): N 115.003 115.003 115.558 -0.555 RESID 63 (T): HA 4.751 4.751 4.524 0.227 RESID 63 (T): CA 58.700 58.700 60.178 -1.478 RESID 63 (T): CB 68.654 68.654 69.876 -1.222 RESID 63 (T): H 9.432 9.432 8.772 0.660 RESID 64 (Q): N 120.671 120.671 121.391 -0.720 RESID 64 (Q): HA 3.842 3.842 4.037 -0.195 RESID 64 (Q): CA 56.272 56.272 58.749 -2.477 RESID 64 (Q): CB 26.086 26.086 28.475 -2.389 RESID 64 (Q): H 8.037 8.037 8.556 -0.519 RESID 65 (S): N 110.096 110.096 112.502 -2.406 RESID 65 (S): HA 4.351 4.351 4.384 -0.033 RESID 65 (S): CA 55.577 55.577 57.971 -2.394 RESID 65 (S): CB 60.350 60.350 63.495 -3.145 RESID 65 (S): H 7.670 7.670 7.640 0.030 RESID 66 (G): N 109.466 109.466 109.179 0.287 RESID 66 (G): CA 42.650 42.650 45.023 -2.373 RESID 66 (G): H 7.810 7.810 7.731 0.079 RESID 67 (E): N 121.149 121.149 120.709 0.440 RESID 67 (E): HA 4.303 4.303 4.407 -0.104 RESID 67 (E): CA 53.919 53.919 55.935 -2.016 RESID 67 (E): CB 27.030 27.030 31.103 -4.073 RESID 67 (E): H 7.518 7.518 7.791 -0.273 RESID 68 (K): N 124.553 124.553 123.289 1.264 RESID 68 (K): HA 4.886 4.886 4.954 -0.068 RESID 68 (K): CA 53.002 53.002 55.409 -2.407 RESID 68 (K): CB 31.499 31.499 34.880 -3.381 RESID 68 (K): H 8.631 8.631 8.367 0.264 RESID 69 (F): N 119.363 119.363 120.685 -1.322 RESID 69 (F): HA 5.162 5.162 5.055 0.107 RESID 69 (F): CA 52.610 52.610 55.499 -2.889 RESID 69 (F): CB 39.531 39.531 41.298 -1.767 RESID 69 (F): H 8.180 8.180 8.339 -0.159 RESID 70 (T): N 113.468 113.468 113.214 0.254 RESID 70 (T): HA 5.331 5.331 5.047 0.284 RESID 70 (T): CA 57.694 57.694 59.957 -2.263 RESID 70 (T): CB 69.969 69.969 72.746 -2.777 RESID 70 (T): H 8.623 8.623 8.390 0.233 RESID 71 (G): N 110.469 110.469 108.740 1.729 RESID 71 (G): CA 42.758 42.758 44.376 -1.617 RESID 71 (G): H 8.955 8.955 8.028 0.927 RESID 72 (H): N 121.565 121.565 119.060 2.505 RESID 72 (H): HA 5.286 5.286 4.084 1.202 RESID 72 (H): CA 51.920 51.920 56.979 -5.059 RESID 72 (H): CB 28.409 28.409 26.450 1.959 RESID 72 (H): H 8.162 8.162 7.641 0.521 RESID 73 (F): N 122.114 122.114 122.696 -0.582 RESID 73 (F): HA 4.994 4.994 4.834 0.160 RESID 73 (F): CA 54.002 54.002 56.777 -2.775 RESID 73 (F): CB 40.278 40.278 41.620 -1.342 RESID 73 (F): H 9.117 9.117 8.840 0.277 RESID 74 (K): N 122.834 122.834 121.332 1.502 RESID 74 (K): HA 4.876 4.876 4.848 0.028 RESID 74 (K): CA 52.801 52.801 55.377 -2.576 RESID 74 (K): CB 32.741 32.741 36.625 -3.884 RESID 74 (K): H 8.889 8.889 8.655 0.234 RESID 75 (G): N 109.821 109.821 109.947 -0.126 RESID 75 (G): CA 44.235 44.235 45.548 -1.313 RESID 75 (G): H 8.418 8.418 8.453 -0.035 RESID 76 (L): N 119.557 119.557 121.028 -1.471 RESID 76 (L): HA 4.340 4.340 4.653 -0.313 RESID 76 (L): CA 52.374 52.374 54.673 -2.299 RESID 76 (L): CB 39.659 39.659 42.996 -3.337 RESID 76 (L): H 7.893 7.893 7.813 0.080 RESID 77 (V): N 118.411 118.411 118.644 -0.233 RESID 77 (V): HA 4.393 4.393 4.424 -0.031 RESID 77 (V): CA 58.445 58.445 60.738 -2.293 RESID 77 (V): CB 32.212 32.212 34.850 -2.638 RESID 77 (V): H 8.583 8.583 8.188 0.396 RESID 78 (G): N 111.284 111.284 109.736 1.548 RESID 78 (G): CA 41.998 41.998 44.430 -2.432 RESID 78 (G): H 8.218 8.218 8.296 -0.078 RESID 79 (K): N 120.895 120.895 121.215 -0.320 RESID 79 (K): HA 4.277 4.277 4.412 -0.135 RESID 79 (K): CA 54.451 54.451 55.839 -1.388 RESID 79 (K): CB 30.277 30.277 32.618 -2.341 RESID 79 (K): H 8.347 8.347 8.438 -0.091 RESID 80 (D): N 119.681 119.681 116.630 3.051 RESID 80 (D): HA 4.807 4.807 5.339 -0.532 RESID 80 (D): CA 51.234 51.234 52.472 -1.238 RESID 80 (D): CB 39.024 39.024 44.122 -5.098 RESID 80 (D): H 7.993 7.993 7.576 0.417 RESID 81 (T): N 118.659 118.659 113.362 5.297 RESID 81 (T): HA 4.076 4.076 4.478 -0.402 RESID 81 (T): CA 60.371 60.371 61.628 -1.257 RESID 81 (T): CB 67.694 67.694 71.725 -4.031 RESID 81 (T): H 8.002 8.002 7.935 0.067 RESID 82 (R): N 127.944 127.944 122.228 5.716 RESID 82 (R): HA 4.597 4.597 5.141 -0.544 RESID 82 (R): CA 52.171 52.171 54.527 -2.356 RESID 82 (R): CB 29.608 29.608 34.284 -4.676 RESID 82 (R): H 8.183 8.183 8.268 -0.085 RESID 83 (V): N 121.617 121.617 119.149 2.468 RESID 83 (V): HA 4.064 4.064 4.357 -0.293 RESID 83 (V): CA 57.675 57.675 61.042 -3.367 RESID 83 (V): CB 30.315 30.315 34.942 -4.627 RESID 83 (V): H 8.639 8.639 8.709 -0.070 RESID 84 (F): N 124.702 124.702 126.806 -2.104 RESID 84 (F): HA 4.967 4.967 4.890 0.077 RESID 84 (F): CA 53.799 53.799 54.313 -0.514 RESID 84 (F): CB 38.688 38.688 38.483 0.204 RESID 84 (F): H 9.198 9.198 8.993 0.205 RESID 85 (I): N 123.027 123.027 124.650 -1.623 RESID 85 (I): HA 4.447 4.447 4.117 0.330 RESID 85 (I): CA 57.913 57.913 62.629 -4.716 RESID 85 (I): CB 35.870 35.870 37.844 -1.974 RESID 85 (I): H 8.650 8.650 8.265 0.385 RESID 86 (E): N 124.137 124.137 123.308 0.829 RESID 86 (E): HA 4.575 4.575 4.647 -0.072 RESID 86 (E): CA 51.531 51.531 54.587 -3.056 RESID 86 (E): CB 31.527 31.527 33.813 -2.286 RESID 86 (E): H 8.754 8.754 8.336 0.418 RESID 87 (L): N 120.087 120.087 119.599 0.488 RESID 87 (L): HA 4.861 4.861 5.247 -0.386 RESID 87 (L): CA 51.130 51.130 53.864 -2.733 RESID 87 (L): CB 41.260 41.260 44.040 -2.780 RESID 87 (L): H 8.394 8.394 8.484 -0.090 RESID 88 (D): N 123.072 123.072 118.530 4.542 RESID 88 (D): HA 4.659 4.659 4.869 -0.210 RESID 88 (D): CA 49.219 49.219 52.984 -3.765 RESID 88 (D): CB 39.107 39.107 43.507 -4.400 RESID 88 (D): H 8.770 8.770 8.200 0.570 RESID 89 (E): N 117.437 117.437 119.133 -1.696 RESID 89 (E): HA 4.076 4.076 4.037 0.039 RESID 89 (E): CA 55.988 55.988 59.143 -3.155 RESID 89 (E): CB 26.162 26.162 29.492 -3.330 RESID 89 (E): H 9.033 9.033 8.780 0.253 RESID 90 (N): N 118.824 118.824 117.402 1.422 RESID 90 (N): HA 4.786 4.786 4.785 0.001 RESID 90 (N): CA 50.170 50.170 52.323 -2.153 RESID 90 (N): CB 36.696 36.696 37.839 -1.143 RESID 90 (N): H 8.351 8.351 7.922 0.429 RESID 91 (A): N 118.167 118.167 120.457 -2.290 RESID 91 (A): HA 3.752 3.752 3.792 -0.040 RESID 91 (A): CA 51.255 51.255 53.191 -1.936 RESID 91 (A): CB 13.918 13.918 17.162 -3.244 RESID 91 (A): H 8.284 8.284 7.868 0.416 RESID 92 (D): N 118.574 118.574 117.066 1.508 RESID 92 (D): HA 4.932 4.932 4.722 0.210 RESID 92 (D): CA 50.816 50.816 54.390 -3.574 RESID 92 (D): CB 39.170 39.170 42.506 -3.336 RESID 92 (D): H 8.215 8.215 7.425 0.790 RESID 93 (V): N 121.604 121.604 119.838 1.766 RESID 93 (V): HA 4.069 4.069 4.457 -0.388 RESID 93 (V): CA 60.454 60.454 61.915 -1.461 RESID 93 (V): CB 28.988 28.988 32.670 -3.682 RESID 93 (V): H 8.440 8.440 8.548 -0.108 RESID 94 (Q): N 125.344 125.344 126.295 -0.951 RESID 94 (Q): HA 4.761 4.761 4.907 -0.146 RESID 94 (Q): CA 50.314 50.314 52.789 -2.475 RESID 94 (Q): CB 29.399 29.399 31.736 -2.337 RESID 94 (Q): H 8.958 8.958 8.180 0.778 RESID 95 (V): N 119.370 119.370 118.052 1.318 RESID 95 (V): HA 5.061 5.061 4.412 0.649 RESID 95 (V): CA 57.280 57.280 62.173 -4.893 RESID 95 (V): CB 30.926 30.926 35.189 -4.263 RESID 95 (V): H 8.420 8.420 8.390 0.030 RESID 96 (F): N 126.219 126.219 127.635 -1.416 RESID 96 (F): HA 5.032 5.032 5.058 -0.026 RESID 96 (F): CA 53.890 53.890 56.717 -2.827 RESID 96 (F): CB 40.503 40.503 43.550 -3.047 RESID 96 (F): H 9.314 9.314 9.026 0.288 RESID 97 (I): N 123.424 123.424 115.029 8.395 RESID 97 (I): HA 4.814 4.814 3.985 0.829 RESID 97 (I): CA 55.066 55.066 57.251 -2.185 RESID 97 (I): CB 37.277 37.277 40.408 -3.131 RESID 97 (I): H 7.613 7.613 6.613 1.000 RESID 98 (P): HA 4.270 4.270 4.306 -0.036 RESID 98 (P): CA 59.998 59.998 62.264 -2.266 RESID 98 (P): CB 29.657 29.657 30.333 -0.676 RESID 99 (Q): N 121.028 121.028 122.752 -1.724 RESID 99 (Q): HA 4.455 4.455 4.293 0.162 RESID 99 (Q): CA 52.620 52.620 54.851 -2.231 RESID 99 (Q): CB 28.443 28.443 29.721 -1.278 RESID 99 (Q): H 8.507 8.507 7.641 0.866 RESID 100 (G): N 110.029 110.029 106.453 3.576 RESID 100 (G): CA 42.628 42.628 45.309 -2.681 RESID 100 (G): H 8.356 8.356 8.475 -0.119 RESID 101 (E): N 120.385 120.385 120.782 -0.397 RESID 101 (E): HA 4.291 4.291 4.609 -0.318 RESID 101 (E): CA 53.751 53.751 55.739 -1.988 RESID 101 (E): CB 27.830 27.830 29.501 -1.671 RESID 101 (E): H 8.378 8.378 8.438 -0.060 RESID 102 (I): N 120.838 120.838 122.386 -1.548 RESID 102 (I): HA 4.166 4.166 4.322 -0.156 RESID 102 (I): CA 58.368 58.368 61.094 -2.726 RESID 102 (I): CB 36.713 36.713 39.012 -2.299 RESID 102 (I): H 8.168 8.168 7.979 0.189 N HA C CA CB H RESID 3 (Q): 1.261 0.181 ----- ----- -1.576 -0.090 RESID 4 (D): 0.867 -0.315 ----- -2.561 -2.281 -0.014 RESID 5 (G): -0.861 ----- ----- -2.325 ----- 0.131 RESID 6 (K): -0.086 -0.164 ----- -2.710 -2.488 -0.278 RESID 7 (E): -0.755 -0.122 ----- -2.349 -0.792 -0.088 RESID 8 (T): 0.257 -0.264 ----- -2.960 -1.719 0.103 RESID 9 (T): 2.669 -0.245 ----- -2.204 -2.581 -0.163 RESID 10 (T): 2.651 -0.153 ----- -2.800 -3.335 0.482 RESID 11 (I): 2.536 -0.769 ----- -1.654 -5.222 0.135 RESID 12 (R): 0.768 0.152 ----- -3.541 -3.188 0.005 RESID 13 (L): -0.885 0.217 ----- -3.280 -0.938 -0.068 RESID 14 (I): -1.760 -0.486 ----- -1.602 -0.906 -0.346 RESID 15 (N): -1.235 -0.078 ----- -3.205 -3.725 -0.463 RESID 16 (Q): 3.364 1.008 ----- -2.585 -0.222 1.262 RESID 17 (T): -0.437 0.105 ----- -1.302 -2.391 -0.001 RESID 18 (Y): -6.068 -0.207 ----- -3.180 -3.220 -1.459 RESID 19 (F): 6.162 0.397 ----- -1.529 -2.645 1.414 RESID 20 (N): 0.304 -0.897 ----- 0.137 -5.076 0.306 RESID 21 (V): 0.304 -0.023 ----- -2.602 -3.876 -0.477 RESID 22 (K): -1.024 0.200 ----- -4.535 1.068 1.153 RESID 23 (N): 2.015 -0.546 ----- -1.686 -4.504 0.529 RESID 24 (I): -3.802 0.523 ----- -4.409 -1.486 0.204 RESID 25 (K): 1.224 0.115 ----- -2.017 -2.406 0.169 RESID 26 (V): 2.858 0.492 ----- -3.938 -3.187 0.165 RESID 27 (T): -0.791 0.340 ----- -4.090 -2.977 -0.006 RESID 28 (W): 0.896 0.045 ----- -2.227 -0.821 0.663 RESID 29 (N): -0.329 -1.200 ----- -1.552 -6.486 0.712 RESID 30 (D): -0.773 -0.106 ----- -3.442 -4.759 0.361 RESID 31 (G): 0.898 ----- ----- -1.458 ----- -0.106 RESID 32 (K): 0.016 -0.518 ----- -1.676 -4.801 -0.098 RESID 33 (E): -2.866 0.587 ----- -1.504 -1.390 -0.421 RESID 34 (Q): 6.464 -0.332 ----- -2.019 -1.284 0.646 RESID 35 (T): 7.821 -0.035 ----- -2.049 -3.829 0.267 RESID 36 (V): 3.690 -0.002 ----- -2.663 -0.962 0.557 RESID 37 (N): 4.563 -0.183 ----- -0.087 -3.436 0.165 RESID 38 (T): -0.439 -0.081 ----- -3.526 -2.938 -0.035 RESID 39 (L): 1.173 -0.121 ----- -2.287 -3.406 -0.530 RESID 40 (G): 5.497 ----- ----- -2.095 ----- 0.556 RESID 41 (S): -3.344 -0.613 ----- -3.507 -2.431 -0.647 RESID 42 (H): -0.857 0.276 ----- -3.290 -5.100 -1.187 RESID 43 (D): 0.274 0.459 ----- -6.466 -1.371 0.322 RESID 44 (S): -0.881 0.508 ----- -3.931 -0.717 0.001 RESID 45 (I): -0.069 0.204 ----- -4.548 -2.506 0.470 RESID 46 (D): -3.169 0.087 ----- -3.172 -2.749 -0.379 RESID 47 (F): -5.178 -0.176 ----- -2.809 -3.859 0.183 RESID 48 (S): -4.379 0.434 ----- -9.881 -1.889 -0.124 RESID 49 (S): -3.114 -0.447 ----- -2.372 -3.113 -0.094 RESID 50 (D): -6.094 -0.012 ----- -3.346 -3.033 -0.433 RESID 51 (A): -0.815 0.160 ----- -3.624 -0.993 0.217 RESID 52 (G): -0.232 ----- ----- -2.880 ----- -0.416 RESID 53 (S): -1.873 -0.285 ----- -1.736 -4.913 0.016 RESID 54 (V): 3.335 0.134 ----- -0.806 -4.905 0.004 RESID 55 (Y): 1.422 -0.007 ----- -1.780 -3.016 0.802 RESID 56 (K): 2.759 -0.247 ----- -1.847 -3.825 -0.092 RESID 57 (M): -0.198 0.017 ----- -1.890 -2.248 -0.299 RESID 58 (D): 1.018 0.864 ----- -2.345 -1.399 0.566 RESID 59 (V): 0.913 0.110 ----- -0.963 -1.328 0.665 RESID 60 (T): 3.407 -0.035 ----- -3.579 -1.510 -0.056 RESID 61 (G): -2.940 ----- ----- -0.940 ----- -0.652 RESID 62 (T): -3.385 0.141 ----- -3.049 -2.688 0.170 RESID 63 (T): -0.555 0.227 ----- -1.478 -1.222 0.660 RESID 64 (Q): -0.720 -0.195 ----- -2.477 -2.389 -0.519 RESID 65 (S): -2.406 -0.033 ----- -2.394 -3.145 0.030 RESID 66 (G): 0.287 ----- ----- -2.373 ----- 0.079 RESID 67 (E): 0.440 -0.104 ----- -2.016 -4.073 -0.273 RESID 68 (K): 1.264 -0.068 ----- -2.407 -3.381 0.264 RESID 69 (F): -1.322 0.107 ----- -2.889 -1.767 -0.159 RESID 70 (T): 0.254 0.284 ----- -2.263 -2.777 0.233 RESID 71 (G): 1.729 ----- ----- -1.617 ----- 0.927 RESID 72 (H): 2.505 1.202 ----- -5.059 1.959 0.521 RESID 73 (F): -0.582 0.160 ----- -2.775 -1.342 0.277 RESID 74 (K): 1.502 0.028 ----- -2.576 -3.884 0.234 RESID 75 (G): -0.126 ----- ----- -1.313 ----- -0.035 RESID 76 (L): -1.471 -0.313 ----- -2.299 -3.337 0.080 RESID 77 (V): -0.233 -0.031 ----- -2.293 -2.638 0.396 RESID 78 (G): 1.548 ----- ----- -2.432 ----- -0.078 RESID 79 (K): -0.320 -0.135 ----- -1.388 -2.341 -0.091 RESID 80 (D): 3.051 -0.532 ----- -1.238 -5.098 0.417 RESID 81 (T): 5.297 -0.402 ----- -1.257 -4.031 0.067 RESID 82 (R): 5.716 -0.544 ----- -2.356 -4.676 -0.085 RESID 83 (V): 2.468 -0.293 ----- -3.367 -4.627 -0.070 RESID 84 (F): -2.104 0.077 ----- -0.514 0.204 0.205 RESID 85 (I): -1.623 0.330 ----- -4.716 -1.974 0.385 RESID 86 (E): 0.829 -0.072 ----- -3.056 -2.286 0.418 RESID 87 (L): 0.488 -0.386 ----- -2.733 -2.780 -0.090 RESID 88 (D): 4.542 -0.210 ----- -3.765 -4.400 0.570 RESID 89 (E): -1.696 0.039 ----- -3.155 -3.330 0.253 RESID 90 (N): 1.422 0.001 ----- -2.153 -1.143 0.429 RESID 91 (A): -2.290 -0.040 ----- -1.936 -3.244 0.416 RESID 92 (D): 1.508 0.210 ----- -3.574 -3.336 0.790 RESID 93 (V): 1.766 -0.388 ----- -1.461 -3.682 -0.108 RESID 94 (Q): -0.951 -0.146 ----- -2.475 -2.337 0.778 RESID 95 (V): 1.318 0.649 ----- -4.893 -4.263 0.030 RESID 96 (F): -1.416 -0.026 ----- -2.827 -3.047 0.288 RESID 97 (I): 8.395 0.829 ----- -2.185 -3.131 1.000 RESID 98 (P): ----- -0.036 ----- -2.266 -0.676 ----- RESID 99 (Q): -1.724 0.162 ----- -2.231 -1.278 0.866 RESID 100 (G): 3.576 ----- ----- -2.681 ----- -0.119 RESID 101 (E): -0.397 -0.318 ----- -1.988 -1.671 -0.060 RESID 102 (I): -1.548 -0.156 ----- -2.726 -2.299 0.189 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 99 Average Difference: -0.416 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 91 Average Difference: 0.014 +/- 0.384 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: 2.897 ppm Count: 100 Average Difference: 2.592 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 3.052 ppm Count: 91 Average Difference: 2.677 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 99 Average Difference: -0.136 +/- 0.462 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.583 -0.352 RESID 2 (A): CA 50.533 50.533 52.141 -1.608 RESID 2 (A): CB 16.644 16.644 20.317 -3.673 RESID 3 (Q): N 118.180 118.180 119.076 -0.896 RESID 3 (Q): HA 4.268 4.268 4.362 -0.094 RESID 3 (Q): CB 26.439 26.439 29.559 -3.120 RESID 3 (Q): H 8.579 8.579 8.245 0.334 RESID 4 (D): N 120.328 120.328 117.893 2.435 RESID 4 (D): HA 4.497 4.497 4.771 -0.274 RESID 4 (D): CA 51.765 51.765 54.515 -2.750 RESID 4 (D): CB 38.522 38.522 41.514 -2.992 RESID 4 (D): H 8.061 8.061 8.042 0.019 RESID 5 (G): N 109.114 109.114 111.583 -2.469 RESID 5 (G): CA 43.030 43.030 45.220 -2.190 RESID 5 (G): H 8.322 8.322 8.160 0.162 RESID 6 (K): N 120.397 120.397 121.937 -1.540 RESID 6 (K): HA 4.297 4.297 4.536 -0.239 RESID 6 (K): CA 53.319 53.319 57.104 -3.785 RESID 6 (K): CB 30.441 30.441 33.059 -2.618 RESID 6 (K): H 8.030 8.030 8.192 -0.162 RESID 7 (E): N 122.113 122.113 122.607 -0.494 RESID 7 (E): HA 4.295 4.295 4.538 -0.243 RESID 7 (E): CA 53.287 53.287 56.218 -2.931 RESID 7 (E): CB 27.757 27.757 30.783 -3.026 RESID 7 (E): H 8.464 8.464 8.717 -0.253 RESID 8 (T): N 114.459 114.459 113.413 1.046 RESID 8 (T): HA 4.543 4.543 4.351 0.192 RESID 8 (T): CA 57.966 57.966 62.143 -4.177 RESID 8 (T): CB 68.123 68.123 69.545 -1.422 RESID 8 (T): H 7.984 7.984 7.760 0.224 RESID 9 (T): N 116.229 116.229 114.046 2.183 RESID 9 (T): HA 4.584 4.584 4.613 -0.029 RESID 9 (T): CA 58.575 58.575 61.486 -2.911 RESID 9 (T): CB 67.866 67.866 69.983 -2.117 RESID 9 (T): H 8.140 8.140 7.956 0.184 RESID 10 (T): N 118.509 118.509 115.006 3.503 RESID 10 (T): HA 4.563 4.563 4.665 -0.102 RESID 10 (T): CA 59.364 59.364 61.584 -2.220 RESID 10 (T): CB 68.411 68.411 72.090 -3.679 RESID 10 (T): H 8.544 8.544 8.140 0.404 RESID 11 (I): N 126.772 126.772 121.364 5.408 RESID 11 (I): HA 4.025 4.025 4.513 -0.488 RESID 11 (I): CA 57.323 57.323 59.531 -2.208 RESID 11 (I): CB 36.340 36.340 41.647 -5.306 RESID 11 (I): H 8.595 8.595 8.480 0.115 RESID 12 (R): N 125.922 125.922 124.984 0.938 RESID 12 (R): HA 4.993 4.993 4.879 0.114 RESID 12 (R): CA 50.890 50.890 54.625 -3.735 RESID 12 (R): CB 30.964 30.964 34.204 -3.240 RESID 12 (R): H 8.031 8.031 8.776 -0.745 RESID 13 (L): N 126.771 126.771 127.117 -0.346 RESID 13 (L): HA 4.943 4.943 4.638 0.305 RESID 13 (L): CA 50.626 50.626 54.409 -3.783 RESID 13 (L): CB 42.033 42.033 43.706 -1.673 RESID 13 (L): H 8.828 8.828 9.008 -0.180 RESID 14 (I): N 123.438 123.438 122.091 1.347 RESID 14 (I): HA 4.177 4.177 4.690 -0.513 RESID 14 (I): CA 58.514 58.514 60.320 -1.806 RESID 14 (I): CB 38.667 38.667 40.409 -1.742 RESID 14 (I): H 8.847 8.847 9.146 -0.299 RESID 15 (N): N 123.130 123.130 124.153 -1.023 RESID 15 (N): HA 4.880 4.880 5.014 -0.134 RESID 15 (N): CA 48.668 48.668 51.155 -2.487 RESID 15 (N): CB 34.821 34.821 37.986 -3.166 RESID 15 (N): H 8.446 8.446 9.111 -0.665 RESID 16 (Q): N 125.061 125.061 118.127 6.934 RESID 16 (Q): HA 4.531 4.531 3.496 1.035 RESID 16 (Q): CA 52.160 52.160 56.576 -4.416 RESID 16 (Q): CB 26.904 26.904 28.132 -1.228 RESID 16 (Q): H 9.063 9.063 7.624 1.439 RESID 17 (T): N 110.936 110.936 111.921 -0.985 RESID 17 (T): HA 4.415 4.415 4.009 0.406 RESID 17 (T): CA 58.240 58.240 61.047 -2.807 RESID 17 (T): CB 67.913 67.913 68.965 -1.052 RESID 17 (T): H 7.765 7.765 7.250 0.515 RESID 18 (Y): N 112.380 112.380 116.344 -3.964 RESID 18 (Y): HA 4.355 4.355 4.686 -0.331 RESID 18 (Y): CA 54.029 54.029 55.237 -1.208 RESID 18 (Y): CB 34.567 34.567 37.526 -2.959 RESID 18 (Y): H 6.950 6.950 8.160 -1.210 RESID 19 (F): N 119.710 119.710 116.281 3.429 RESID 19 (F): HA 4.996 4.996 4.819 0.177 RESID 19 (F): CA 52.010 52.010 53.962 -1.952 RESID 19 (F): CB 38.471 38.471 40.436 -1.965 RESID 19 (F): H 8.014 8.014 6.742 1.272 RESID 20 (N): N 117.921 117.921 117.348 0.573 RESID 20 (N): HA 4.689 4.689 5.490 -0.801 RESID 20 (N): CA 52.037 52.037 51.903 0.134 RESID 20 (N): CB 36.306 36.306 41.663 -5.357 RESID 20 (N): H 8.724 8.724 8.425 0.299 RESID 21 (V): N 115.311 115.311 116.471 -1.160 RESID 21 (V): HA 4.884 4.884 4.734 0.150 RESID 21 (V): CA 57.501 57.501 59.993 -2.492 RESID 21 (V): CB 31.845 31.845 35.206 -3.361 RESID 21 (V): H 8.186 8.186 9.052 -0.866 RESID 22 (K): N 119.772 119.772 121.890 -2.118 RESID 22 (K): HA 5.002 5.002 4.740 0.262 RESID 22 (K): CA 51.533 51.533 56.059 -4.526 RESID 22 (K): CB 34.265 34.265 33.204 1.061 RESID 22 (K): H 9.331 9.331 8.866 0.465 RESID 23 (N): N 116.781 116.781 115.497 1.284 RESID 23 (N): HA 4.203 4.203 4.754 -0.551 RESID 23 (N): CA 50.933 50.933 52.755 -1.822 RESID 23 (N): CB 34.520 34.520 38.848 -4.328 RESID 23 (N): H 8.573 8.573 8.281 0.292 RESID 24 (I): N 118.303 118.303 121.881 -3.578 RESID 24 (I): HA 4.744 4.744 4.261 0.483 RESID 24 (I): CA 57.544 57.544 61.352 -3.808 RESID 24 (I): CB 36.236 36.236 37.461 -1.225 RESID 24 (I): H 8.329 8.329 8.062 0.267 RESID 25 (K): N 129.189 129.189 128.575 0.614 RESID 25 (K): HA 4.886 4.886 4.675 0.211 RESID 25 (K): CA 52.761 52.761 55.648 -2.887 RESID 25 (K): CB 31.647 31.647 33.450 -1.803 RESID 25 (K): H 9.102 9.102 8.875 0.227 RESID 26 (V): N 129.283 129.283 124.746 4.537 RESID 26 (V): HA 4.966 4.966 4.650 0.316 RESID 26 (V): CA 58.099 58.099 59.870 -1.771 RESID 26 (V): CB 31.370 31.370 35.648 -4.278 RESID 26 (V): H 9.057 9.057 8.945 0.112 RESID 27 (T): N 120.185 120.185 121.438 -1.253 RESID 27 (T): HA 5.542 5.542 5.202 0.340 RESID 27 (T): CA 56.977 56.977 62.388 -5.411 RESID 27 (T): CB 68.220 68.220 70.920 -2.700 RESID 27 (T): H 9.177 9.177 8.469 0.708 RESID 28 (W): N 123.046 123.046 124.179 -1.133 RESID 28 (W): HA 5.390 5.390 5.474 -0.084 RESID 28 (W): CA 53.617 53.617 55.576 -1.959 RESID 28 (W): CB 29.962 29.962 31.664 -1.702 RESID 28 (W): H 8.787 8.787 8.559 0.228 RESID 29 (N): N 116.792 116.792 117.997 -1.205 RESID 29 (N): HA 3.416 3.416 4.790 -1.374 RESID 29 (N): CA 51.265 51.265 52.080 -0.815 RESID 29 (N): CB 34.179 34.179 41.278 -7.099 RESID 29 (N): H 8.193 8.193 7.374 0.819 RESID 30 (D): N 118.710 118.710 121.284 -2.574 RESID 30 (D): HA 4.517 4.517 4.595 -0.078 RESID 30 (D): CA 51.462 51.462 55.840 -4.378 RESID 30 (D): CB 36.498 36.498 39.078 -2.580 RESID 30 (D): H 8.937 8.937 8.601 0.336 RESID 31 (G): N 106.542 106.542 109.534 -2.992 RESID 31 (G): CA 43.466 43.466 44.772 -1.306 RESID 31 (G): H 7.594 7.594 7.984 -0.390 RESID 32 (K): N 121.904 121.904 122.547 -0.643 RESID 32 (K): HA 3.889 3.889 4.129 -0.240 RESID 32 (K): CA 52.825 52.825 55.445 -2.620 RESID 32 (K): CB 28.130 28.130 31.686 -3.555 RESID 32 (K): H 7.510 7.510 7.785 -0.275 RESID 33 (E): N 119.124 119.124 121.921 -2.797 RESID 33 (E): HA 5.280 5.280 4.852 0.428 RESID 33 (E): CA 52.331 52.331 54.300 -1.969 RESID 33 (E): CB 31.709 31.709 33.560 -1.851 RESID 33 (E): H 7.843 7.843 8.048 -0.205 RESID 34 (Q): N 123.230 123.230 117.683 5.547 RESID 34 (Q): HA 4.423 4.423 4.814 -0.391 RESID 34 (Q): CA 52.297 52.297 54.600 -2.303 RESID 34 (Q): CB 30.242 30.242 31.982 -1.740 RESID 34 (Q): H 9.114 9.114 8.871 0.243 RESID 35 (T): N 119.194 119.194 112.329 6.865 RESID 35 (T): HA 5.241 5.241 5.320 -0.079 RESID 35 (T): CA 58.075 58.075 59.685 -1.610 RESID 35 (T): CB 67.936 67.936 71.152 -3.216 RESID 35 (T): H 8.397 8.397 8.288 0.109 RESID 36 (V): N 126.317 126.317 124.668 1.649 RESID 36 (V): HA 4.166 4.166 3.767 0.399 RESID 36 (V): CA 58.296 58.296 62.498 -4.202 RESID 36 (V): CB 31.785 31.785 32.530 -0.745 RESID 36 (V): H 8.976 8.976 8.020 0.956 RESID 37 (N): N 126.536 126.536 119.222 7.314 RESID 37 (N): HA 4.361 4.361 4.591 -0.230 RESID 37 (N): CA 55.094 55.094 54.862 0.232 RESID 37 (N): CB 35.754 35.754 39.523 -3.769 RESID 37 (N): H 8.974 8.974 8.494 0.480 RESID 38 (T): N 112.460 112.460 112.845 -0.385 RESID 38 (T): HA 4.850 4.850 4.878 -0.028 RESID 38 (T): CA 58.536 58.536 61.878 -3.342 RESID 38 (T): CB 69.085 69.085 71.921 -2.836 RESID 38 (T): H 7.762 7.762 7.848 -0.086 RESID 39 (L): N 126.316 126.316 123.947 2.369 RESID 39 (L): HA 4.543 4.543 4.677 -0.134 RESID 39 (L): CA 51.785 51.785 54.205 -2.420 RESID 39 (L): CB 42.341 42.341 45.797 -3.456 RESID 39 (L): H 8.572 8.572 9.111 -0.539 RESID 40 (G): N 116.669 116.669 111.705 4.964 RESID 40 (G): CA 42.265 42.265 43.882 -1.617 RESID 40 (G): H 9.303 9.303 8.313 0.990 RESID 41 (S): N 113.384 113.384 116.308 -2.924 RESID 41 (S): HA 3.612 3.612 4.191 -0.579 RESID 41 (S): CA 56.211 56.211 60.290 -4.079 RESID 41 (S): CB 60.482 60.482 63.373 -2.891 RESID 41 (S): H 7.883 7.883 8.453 -0.570 RESID 42 (H): N 120.045 120.045 119.384 0.661 RESID 42 (H): HA 4.432 4.432 4.127 0.305 RESID 42 (H): CA 55.004 55.004 58.737 -3.733 RESID 42 (H): CB 23.445 23.445 29.443 -5.998 RESID 42 (H): H 7.882 7.882 8.859 -0.977 RESID 43 (D): N 119.308 119.308 118.725 0.583 RESID 43 (D): HA 5.037 5.037 4.656 0.381 RESID 43 (D): CA 50.078 50.078 55.989 -5.911 RESID 43 (D): CB 40.709 40.709 42.160 -1.451 RESID 43 (D): H 7.906 7.906 7.840 0.066 RESID 44 (S): N 111.544 111.544 113.467 -1.923 RESID 44 (S): HA 5.617 5.617 5.421 0.196 RESID 44 (S): CA 53.597 53.597 57.089 -3.491 RESID 44 (S): CB 65.207 65.207 66.680 -1.473 RESID 44 (S): H 8.396 8.396 8.298 0.098 RESID 45 (I): N 119.898 119.898 120.696 -0.798 RESID 45 (I): HA 4.510 4.510 4.598 -0.088 RESID 45 (I): CA 57.040 57.040 60.656 -3.616 RESID 45 (I): CB 39.246 39.246 42.722 -3.476 RESID 45 (I): H 8.726 8.726 8.709 0.017 RESID 46 (D): N 123.866 123.866 126.426 -2.560 RESID 46 (D): HA 5.521 5.521 5.501 0.020 RESID 46 (D): CA 49.373 49.373 52.461 -3.088 RESID 46 (D): CB 40.812 40.812 43.211 -2.399 RESID 46 (D): H 7.891 7.891 8.292 -0.401 RESID 47 (F): N 116.649 116.649 116.531 0.118 RESID 47 (F): HA 4.773 4.773 4.805 -0.032 RESID 47 (F): CA 53.088 53.088 55.682 -2.594 RESID 47 (F): CB 37.740 37.740 41.431 -3.691 RESID 47 (F): H 8.654 8.654 8.194 0.460 RESID 48 (S): N 114.033 114.033 118.005 -3.972 RESID 48 (S): HA 4.729 4.729 4.480 0.249 RESID 48 (S): CA 49.403 49.403 58.227 -8.824 RESID 48 (S): CB 61.957 61.957 63.624 -1.667 RESID 48 (S): H 8.667 8.667 8.382 0.285 RESID 49 (S): N 119.169 119.169 122.983 -3.814 RESID 49 (S): HA 4.357 4.357 4.045 0.312 RESID 49 (S): CA 55.003 55.003 57.856 -2.853 RESID 49 (S): CB 61.708 61.708 63.399 -1.691 RESID 49 (S): H 8.644 8.644 7.933 0.711 RESID 50 (D): N 120.389 120.389 125.221 -4.832 RESID 50 (D): HA 4.445 4.445 4.673 -0.228 RESID 50 (D): CA 52.432 52.432 53.655 -1.223 RESID 50 (D): CB 38.122 38.122 40.390 -2.268 RESID 50 (D): H 8.743 8.743 9.258 -0.515 RESID 51 (A): N 120.149 120.149 120.692 -0.543 RESID 51 (A): HA 4.626 4.626 4.644 -0.018 RESID 51 (A): CA 48.702 48.702 51.079 -2.377 RESID 51 (A): CB 19.196 19.196 21.266 -2.070 RESID 51 (A): H 8.178 8.178 7.459 0.719 RESID 52 (G): N 106.575 106.575 106.069 0.506 RESID 52 (G): CA 42.867 42.867 45.766 -2.899 RESID 52 (G): H 8.465 8.465 8.701 -0.236 RESID 53 (S): N 111.247 111.247 111.514 -0.267 RESID 53 (S): HA 4.371 4.371 4.663 -0.292 RESID 53 (S): CA 55.270 55.270 56.660 -1.390 RESID 53 (S): CB 61.515 61.515 65.019 -3.503 RESID 53 (S): H 7.606 7.606 7.407 0.199 RESID 54 (V): N 124.481 124.481 120.151 4.330 RESID 54 (V): HA 4.306 4.306 4.119 0.187 RESID 54 (V): CA 59.775 59.775 61.078 -1.303 RESID 54 (V): CB 29.693 29.693 34.605 -4.912 RESID 54 (V): H 8.587 8.587 8.194 0.393 RESID 55 (Y): N 122.616 122.616 116.737 5.879 RESID 55 (Y): HA 5.181 5.181 5.112 0.069 RESID 55 (Y): CA 53.682 53.682 55.515 -1.833 RESID 55 (Y): CB 36.877 36.877 39.338 -2.461 RESID 55 (Y): H 8.586 8.586 8.256 0.330 RESID 56 (K): N 121.197 121.197 119.568 1.629 RESID 56 (K): HA 4.756 4.756 5.089 -0.333 RESID 56 (K): CA 53.406 53.406 54.976 -1.570 RESID 56 (K): CB 32.473 32.473 36.721 -4.248 RESID 56 (K): H 7.276 7.276 7.614 -0.338 RESID 57 (M): N 122.040 122.040 122.123 -0.083 RESID 57 (M): HA 5.440 5.440 5.247 0.193 RESID 57 (M): CA 52.893 52.893 55.903 -3.010 RESID 57 (M): CB 35.646 35.646 37.100 -1.454 RESID 57 (M): H 8.637 8.637 8.999 -0.362 RESID 58 (D): N 125.086 125.086 129.378 -4.292 RESID 58 (D): HA 5.740 5.740 5.090 0.650 RESID 58 (D): CA 50.784 50.784 53.870 -3.086 RESID 58 (D): CB 42.339 42.339 41.759 0.580 RESID 58 (D): H 9.367 9.367 8.477 0.890 RESID 59 (V): N 120.817 120.817 119.900 0.917 RESID 59 (V): HA 5.058 5.058 4.253 0.805 RESID 59 (V): CA 58.103 58.103 62.336 -4.233 RESID 59 (V): CB 33.782 33.782 33.055 0.727 RESID 59 (V): H 8.890 8.890 8.023 0.867 RESID 60 (T): N 120.028 120.028 118.708 1.320 RESID 60 (T): HA 5.125 5.125 4.969 0.156 RESID 60 (T): CA 56.923 56.923 60.985 -4.062 RESID 60 (T): CB 68.946 68.946 70.903 -1.956 RESID 60 (T): H 8.578 8.578 8.860 -0.282 RESID 61 (G): N 108.812 108.812 112.229 -3.417 RESID 61 (G): CA 43.194 43.194 44.494 -1.300 RESID 61 (G): H 7.330 7.330 8.272 -0.942 RESID 62 (T): N 111.342 111.342 114.425 -3.083 RESID 62 (T): HA 5.333 5.333 5.241 0.092 RESID 62 (T): CA 57.514 57.514 60.913 -3.399 RESID 62 (T): CB 69.348 69.348 72.251 -2.902 RESID 62 (T): H 8.013 8.013 7.829 0.184 RESID 63 (T): N 115.003 115.003 116.006 -1.003 RESID 63 (T): HA 4.751 4.751 4.222 0.529 RESID 63 (T): CA 58.700 58.700 60.912 -2.212 RESID 63 (T): CB 68.654 68.654 70.299 -1.645 RESID 63 (T): H 9.432 9.432 8.764 0.668 RESID 64 (Q): N 120.671 120.671 120.947 -0.276 RESID 64 (Q): HA 3.842 3.842 3.939 -0.097 RESID 64 (Q): CA 56.272 56.272 59.604 -3.332 RESID 64 (Q): CB 26.086 26.086 28.455 -2.369 RESID 64 (Q): H 8.037 8.037 8.514 -0.477 RESID 65 (S): N 110.096 110.096 113.240 -3.144 RESID 65 (S): HA 4.351 4.351 4.258 0.093 RESID 65 (S): CA 55.577 55.577 59.020 -3.443 RESID 65 (S): CB 60.350 60.350 63.348 -2.998 RESID 65 (S): H 7.670 7.670 7.922 -0.252 RESID 66 (G): N 109.466 109.466 108.971 0.495 RESID 66 (G): CA 42.650 42.650 44.847 -2.197 RESID 66 (G): H 7.810 7.810 7.622 0.188 RESID 67 (E): N 121.149 121.149 120.244 0.905 RESID 67 (E): HA 4.303 4.303 4.355 -0.052 RESID 67 (E): CA 53.919 53.919 55.892 -1.973 RESID 67 (E): CB 27.030 27.030 31.149 -4.119 RESID 67 (E): H 7.518 7.518 7.712 -0.194 RESID 68 (K): N 124.553 124.553 124.073 0.480 RESID 68 (K): HA 4.886 4.886 4.865 0.021 RESID 68 (K): CA 53.002 53.002 55.486 -2.484 RESID 68 (K): CB 31.499 31.499 34.603 -3.104 RESID 68 (K): H 8.631 8.631 8.358 0.273 RESID 69 (F): N 119.363 119.363 122.332 -2.969 RESID 69 (F): HA 5.162 5.162 5.015 0.147 RESID 69 (F): CA 52.610 52.610 55.854 -3.244 RESID 69 (F): CB 39.531 39.531 41.342 -1.811 RESID 69 (F): H 8.180 8.180 8.511 -0.331 RESID 70 (T): N 113.468 113.468 111.441 2.027 RESID 70 (T): HA 5.331 5.331 4.878 0.453 RESID 70 (T): CA 57.694 57.694 60.299 -2.605 RESID 70 (T): CB 69.969 69.969 72.475 -2.506 RESID 70 (T): H 8.623 8.623 8.392 0.231 RESID 71 (G): N 110.469 110.469 108.168 2.301 RESID 71 (G): CA 42.758 42.758 44.382 -1.624 RESID 71 (G): H 8.955 8.955 8.189 0.766 RESID 72 (H): N 121.565 121.565 118.750 2.815 RESID 72 (H): HA 5.286 5.286 4.387 0.899 RESID 72 (H): CA 51.920 51.920 56.650 -4.730 RESID 72 (H): CB 28.409 28.409 26.415 1.994 RESID 72 (H): H 8.162 8.162 7.903 0.259 RESID 73 (F): N 122.114 122.114 122.418 -0.304 RESID 73 (F): HA 4.994 4.994 4.823 0.171 RESID 73 (F): CA 54.002 54.002 56.795 -2.793 RESID 73 (F): CB 40.278 40.278 42.685 -2.408 RESID 73 (F): H 9.117 9.117 8.770 0.347 RESID 74 (K): N 122.834 122.834 119.522 3.312 RESID 74 (K): HA 4.876 4.876 4.976 -0.100 RESID 74 (K): CA 52.801 52.801 55.517 -2.716 RESID 74 (K): CB 32.741 32.741 36.431 -3.690 RESID 74 (K): H 8.889 8.889 8.474 0.415 RESID 75 (G): N 109.821 109.821 109.223 0.598 RESID 75 (G): CA 44.235 44.235 45.823 -1.588 RESID 75 (G): H 8.418 8.418 8.325 0.093 RESID 76 (L): N 119.557 119.557 119.051 0.506 RESID 76 (L): HA 4.340 4.340 4.742 -0.402 RESID 76 (L): CA 52.374 52.374 54.619 -2.245 RESID 76 (L): CB 39.659 39.659 42.908 -3.249 RESID 76 (L): H 7.893 7.893 7.783 0.110 RESID 77 (V): N 118.411 118.411 113.932 4.479 RESID 77 (V): HA 4.393 4.393 4.501 -0.108 RESID 77 (V): CA 58.445 58.445 60.623 -2.178 RESID 77 (V): CB 32.212 32.212 35.136 -2.925 RESID 77 (V): H 8.583 8.583 7.973 0.610 RESID 78 (G): N 111.284 111.284 108.682 2.602 RESID 78 (G): CA 41.998 41.998 44.431 -2.433 RESID 78 (G): H 8.218 8.218 8.430 -0.212 RESID 79 (K): N 120.895 120.895 120.085 0.810 RESID 79 (K): HA 4.277 4.277 4.244 0.033 RESID 79 (K): CA 54.451 54.451 56.406 -1.955 RESID 79 (K): CB 30.277 30.277 32.563 -2.286 RESID 79 (K): H 8.347 8.347 8.435 -0.088 RESID 80 (D): N 119.681 119.681 117.164 2.517 RESID 80 (D): HA 4.807 4.807 5.058 -0.251 RESID 80 (D): CA 51.234 51.234 52.402 -1.168 RESID 80 (D): CB 39.024 39.024 44.349 -5.325 RESID 80 (D): H 7.993 7.993 7.287 0.706 RESID 81 (T): N 118.659 118.659 115.319 3.340 RESID 81 (T): HA 4.076 4.076 4.413 -0.337 RESID 81 (T): CA 60.371 60.371 61.761 -1.390 RESID 81 (T): CB 67.694 67.694 69.856 -2.162 RESID 81 (T): H 8.002 8.002 7.873 0.129 RESID 82 (R): N 127.944 127.944 126.593 1.351 RESID 82 (R): HA 4.597 4.597 5.295 -0.698 RESID 82 (R): CA 52.171 52.171 55.192 -3.021 RESID 82 (R): CB 29.608 29.608 32.138 -2.530 RESID 82 (R): H 8.183 8.183 8.522 -0.339 RESID 83 (V): N 121.617 121.617 120.312 1.305 RESID 83 (V): HA 4.064 4.064 4.187 -0.123 RESID 83 (V): CA 57.675 57.675 61.740 -4.065 RESID 83 (V): CB 30.315 30.315 34.031 -3.716 RESID 83 (V): H 8.639 8.639 8.280 0.359 RESID 84 (F): N 124.702 124.702 127.065 -2.363 RESID 84 (F): HA 4.967 4.967 4.811 0.156 RESID 84 (F): CA 53.799 53.799 54.636 -0.837 RESID 84 (F): CB 38.688 38.688 37.974 0.714 RESID 84 (F): H 9.198 9.198 8.855 0.343 RESID 85 (I): N 123.027 123.027 125.305 -2.278 RESID 85 (I): HA 4.447 4.447 4.046 0.401 RESID 85 (I): CA 57.913 57.913 62.653 -4.740 RESID 85 (I): CB 35.870 35.870 37.035 -1.165 RESID 85 (I): H 8.650 8.650 8.445 0.205 RESID 86 (E): N 124.137 124.137 124.841 -0.704 RESID 86 (E): HA 4.575 4.575 4.575 0.000 RESID 86 (E): CA 51.531 51.531 54.236 -2.704 RESID 86 (E): CB 31.527 31.527 34.214 -2.687 RESID 86 (E): H 8.754 8.754 7.873 0.881 RESID 87 (L): N 120.087 120.087 119.842 0.245 RESID 87 (L): HA 4.861 4.861 5.159 -0.298 RESID 87 (L): CA 51.130 51.130 53.763 -2.633 RESID 87 (L): CB 41.260 41.260 44.790 -3.530 RESID 87 (L): H 8.394 8.394 8.294 0.100 RESID 88 (D): N 123.072 123.072 119.971 3.101 RESID 88 (D): HA 4.659 4.659 4.737 -0.078 RESID 88 (D): CA 49.219 49.219 52.971 -3.752 RESID 88 (D): CB 39.107 39.107 43.084 -3.977 RESID 88 (D): H 8.770 8.770 8.253 0.517 RESID 89 (E): N 117.437 117.437 118.396 -0.959 RESID 89 (E): HA 4.076 4.076 3.986 0.090 RESID 89 (E): CA 55.988 55.988 59.386 -3.398 RESID 89 (E): CB 26.162 26.162 28.611 -2.449 RESID 89 (E): H 9.033 9.033 8.878 0.155 RESID 90 (N): N 118.824 118.824 118.326 0.498 RESID 90 (N): HA 4.786 4.786 4.792 -0.006 RESID 90 (N): CA 50.170 50.170 52.943 -2.773 RESID 90 (N): CB 36.696 36.696 40.309 -3.614 RESID 90 (N): H 8.351 8.351 8.175 0.176 RESID 91 (A): N 118.167 118.167 122.328 -4.161 RESID 91 (A): HA 3.752 3.752 3.827 -0.075 RESID 91 (A): CA 51.255 51.255 53.007 -1.752 RESID 91 (A): CB 13.918 13.918 17.057 -3.139 RESID 91 (A): H 8.284 8.284 7.769 0.515 RESID 92 (D): N 118.574 118.574 118.247 0.327 RESID 92 (D): HA 4.932 4.932 5.080 -0.148 RESID 92 (D): CA 50.816 50.816 53.686 -2.870 RESID 92 (D): CB 39.170 39.170 44.381 -5.211 RESID 92 (D): H 8.215 8.215 7.564 0.651 RESID 93 (V): N 121.604 121.604 121.291 0.313 RESID 93 (V): HA 4.069 4.069 4.016 0.053 RESID 93 (V): CA 60.454 60.454 63.456 -3.002 RESID 93 (V): CB 28.988 28.988 31.709 -2.720 RESID 93 (V): H 8.440 8.440 8.680 -0.240 RESID 94 (Q): N 125.344 125.344 126.570 -1.226 RESID 94 (Q): HA 4.761 4.761 4.774 -0.013 RESID 94 (Q): CA 50.314 50.314 52.922 -2.608 RESID 94 (Q): CB 29.399 29.399 31.779 -2.380 RESID 94 (Q): H 8.958 8.958 8.586 0.372 RESID 95 (V): N 119.370 119.370 119.473 -0.103 RESID 95 (V): HA 5.061 5.061 4.513 0.548 RESID 95 (V): CA 57.280 57.280 61.750 -4.470 RESID 95 (V): CB 30.926 30.926 31.883 -0.957 RESID 95 (V): H 8.420 8.420 8.525 -0.105 RESID 96 (F): N 126.219 126.219 129.382 -3.163 RESID 96 (F): HA 5.032 5.032 5.080 -0.048 RESID 96 (F): CA 53.890 53.890 56.441 -2.551 RESID 96 (F): CB 40.503 40.503 43.342 -2.838 RESID 96 (F): H 9.314 9.314 8.729 0.585 RESID 97 (I): N 123.424 123.424 117.625 5.799 RESID 97 (I): HA 4.814 4.814 3.912 0.902 RESID 97 (I): CA 55.066 55.066 57.204 -2.138 RESID 97 (I): CB 37.277 37.277 40.208 -2.931 RESID 97 (I): H 7.613 7.613 6.770 0.843 RESID 98 (P): HA 4.270 4.270 4.324 -0.054 RESID 98 (P): CA 59.998 59.998 62.560 -2.562 RESID 98 (P): CB 29.657 29.657 31.556 -1.899 RESID 99 (Q): N 121.028 121.028 122.176 -1.148 RESID 99 (Q): HA 4.455 4.455 4.406 0.049 RESID 99 (Q): CA 52.620 52.620 54.764 -2.144 RESID 99 (Q): CB 28.443 28.443 31.974 -3.531 RESID 99 (Q): H 8.507 8.507 8.200 0.307 RESID 100 (G): N 110.029 110.029 107.914 2.115 RESID 100 (G): CA 42.628 42.628 45.080 -2.452 RESID 100 (G): H 8.356 8.356 8.377 -0.021 RESID 101 (E): N 120.385 120.385 120.412 -0.027 RESID 101 (E): HA 4.291 4.291 4.532 -0.241 RESID 101 (E): CA 53.751 53.751 56.262 -2.511 RESID 101 (E): CB 27.830 27.830 30.284 -2.454 RESID 101 (E): H 8.378 8.378 8.118 0.260 RESID 102 (I): N 120.838 120.838 118.438 2.400 RESID 102 (I): HA 4.166 4.166 4.424 -0.258 RESID 102 (I): CA 58.368 58.368 60.796 -2.428 RESID 102 (I): CB 36.713 36.713 38.992 -2.280 RESID 102 (I): H 8.168 8.168 7.799 0.369 N HA C CA CB H RESID 3 (Q): -0.896 -0.094 ----- ----- -3.120 0.334 RESID 4 (D): 2.435 -0.274 ----- -2.750 -2.992 0.019 RESID 5 (G): -2.469 ----- ----- -2.190 ----- 0.162 RESID 6 (K): -1.540 -0.239 ----- -3.785 -2.618 -0.162 RESID 7 (E): -0.494 -0.243 ----- -2.931 -3.026 -0.253 RESID 8 (T): 1.046 0.192 ----- -4.177 -1.422 0.224 RESID 9 (T): 2.183 -0.029 ----- -2.911 -2.117 0.184 RESID 10 (T): 3.503 -0.102 ----- -2.220 -3.679 0.404 RESID 11 (I): 5.408 -0.488 ----- -2.208 -5.306 0.115 RESID 12 (R): 0.938 0.114 ----- -3.735 -3.240 -0.745 RESID 13 (L): -0.346 0.305 ----- -3.783 -1.673 -0.180 RESID 14 (I): 1.347 -0.513 ----- -1.806 -1.742 -0.299 RESID 15 (N): -1.023 -0.134 ----- -2.487 -3.166 -0.665 RESID 16 (Q): 6.934 1.035 ----- -4.416 -1.228 1.439 RESID 17 (T): -0.985 0.406 ----- -2.807 -1.052 0.515 RESID 18 (Y): -3.964 -0.331 ----- -1.208 -2.959 -1.210 RESID 19 (F): 3.429 0.177 ----- -1.952 -1.965 1.272 RESID 20 (N): 0.573 -0.801 ----- 0.134 -5.357 0.299 RESID 21 (V): -1.160 0.150 ----- -2.492 -3.361 -0.866 RESID 22 (K): -2.118 0.262 ----- -4.526 1.061 0.465 RESID 23 (N): 1.284 -0.551 ----- -1.822 -4.328 0.292 RESID 24 (I): -3.578 0.483 ----- -3.808 -1.225 0.267 RESID 25 (K): 0.614 0.211 ----- -2.887 -1.803 0.227 RESID 26 (V): 4.537 0.316 ----- -1.771 -4.278 0.112 RESID 27 (T): -1.253 0.340 ----- -5.411 -2.700 0.708 RESID 28 (W): -1.133 -0.084 ----- -1.959 -1.702 0.228 RESID 29 (N): -1.205 -1.374 ----- -0.815 -7.099 0.819 RESID 30 (D): -2.574 -0.078 ----- -4.378 -2.580 0.336 RESID 31 (G): -2.992 ----- ----- -1.306 ----- -0.390 RESID 32 (K): -0.643 -0.240 ----- -2.620 -3.555 -0.275 RESID 33 (E): -2.797 0.428 ----- -1.969 -1.851 -0.205 RESID 34 (Q): 5.547 -0.391 ----- -2.303 -1.740 0.243 RESID 35 (T): 6.865 -0.079 ----- -1.610 -3.216 0.109 RESID 36 (V): 1.649 0.399 ----- -4.202 -0.745 0.956 RESID 37 (N): 7.314 -0.230 ----- 0.232 -3.769 0.480 RESID 38 (T): -0.385 -0.028 ----- -3.342 -2.836 -0.086 RESID 39 (L): 2.369 -0.134 ----- -2.420 -3.456 -0.539 RESID 40 (G): 4.964 ----- ----- -1.617 ----- 0.990 RESID 41 (S): -2.924 -0.579 ----- -4.079 -2.891 -0.570 RESID 42 (H): 0.661 0.305 ----- -3.733 -5.998 -0.977 RESID 43 (D): 0.583 0.381 ----- -5.911 -1.451 0.066 RESID 44 (S): -1.923 0.196 ----- -3.491 -1.473 0.098 RESID 45 (I): -0.798 -0.088 ----- -3.616 -3.476 0.017 RESID 46 (D): -2.560 0.020 ----- -3.088 -2.399 -0.401 RESID 47 (F): 0.118 -0.032 ----- -2.594 -3.691 0.460 RESID 48 (S): -3.972 0.249 ----- -8.824 -1.667 0.285 RESID 49 (S): -3.814 0.312 ----- -2.853 -1.691 0.711 RESID 50 (D): -4.832 -0.228 ----- -1.223 -2.268 -0.515 RESID 51 (A): -0.543 -0.018 ----- -2.377 -2.070 0.719 RESID 52 (G): 0.506 ----- ----- -2.899 ----- -0.236 RESID 53 (S): -0.267 -0.292 ----- -1.390 -3.503 0.199 RESID 54 (V): 4.330 0.187 ----- -1.303 -4.912 0.393 RESID 55 (Y): 5.879 0.069 ----- -1.833 -2.461 0.330 RESID 56 (K): 1.629 -0.333 ----- -1.570 -4.248 -0.338 RESID 57 (M): -0.083 0.193 ----- -3.010 -1.454 -0.362 RESID 58 (D): -4.292 0.650 ----- -3.086 0.580 0.890 RESID 59 (V): 0.917 0.805 ----- -4.233 0.727 0.867 RESID 60 (T): 1.320 0.156 ----- -4.062 -1.956 -0.282 RESID 61 (G): -3.417 ----- ----- -1.300 ----- -0.942 RESID 62 (T): -3.083 0.092 ----- -3.399 -2.902 0.184 RESID 63 (T): -1.003 0.529 ----- -2.212 -1.645 0.668 RESID 64 (Q): -0.276 -0.097 ----- -3.332 -2.369 -0.477 RESID 65 (S): -3.144 0.093 ----- -3.443 -2.998 -0.252 RESID 66 (G): 0.495 ----- ----- -2.197 ----- 0.188 RESID 67 (E): 0.905 -0.052 ----- -1.973 -4.119 -0.194 RESID 68 (K): 0.480 0.021 ----- -2.484 -3.104 0.273 RESID 69 (F): -2.969 0.147 ----- -3.244 -1.811 -0.331 RESID 70 (T): 2.027 0.453 ----- -2.605 -2.506 0.231 RESID 71 (G): 2.301 ----- ----- -1.624 ----- 0.766 RESID 72 (H): 2.815 0.899 ----- -4.730 1.994 0.259 RESID 73 (F): -0.304 0.171 ----- -2.793 -2.408 0.347 RESID 74 (K): 3.312 -0.100 ----- -2.716 -3.690 0.415 RESID 75 (G): 0.598 ----- ----- -1.588 ----- 0.093 RESID 76 (L): 0.506 -0.402 ----- -2.245 -3.249 0.110 RESID 77 (V): 4.479 -0.108 ----- -2.178 -2.925 0.610 RESID 78 (G): 2.602 ----- ----- -2.433 ----- -0.212 RESID 79 (K): 0.810 0.033 ----- -1.955 -2.286 -0.088 RESID 80 (D): 2.517 -0.251 ----- -1.168 -5.325 0.706 RESID 81 (T): 3.340 -0.337 ----- -1.390 -2.162 0.129 RESID 82 (R): 1.351 -0.698 ----- -3.021 -2.530 -0.339 RESID 83 (V): 1.305 -0.123 ----- -4.065 -3.716 0.359 RESID 84 (F): -2.363 0.156 ----- -0.837 0.714 0.343 RESID 85 (I): -2.278 0.401 ----- -4.740 -1.165 0.205 RESID 86 (E): -0.704 0.000 ----- -2.704 -2.687 0.881 RESID 87 (L): 0.245 -0.298 ----- -2.633 -3.530 0.100 RESID 88 (D): 3.101 -0.078 ----- -3.752 -3.977 0.517 RESID 89 (E): -0.959 0.090 ----- -3.398 -2.449 0.155 RESID 90 (N): 0.498 -0.006 ----- -2.773 -3.614 0.176 RESID 91 (A): -4.161 -0.075 ----- -1.752 -3.139 0.515 RESID 92 (D): 0.327 -0.148 ----- -2.870 -5.211 0.651 RESID 93 (V): 0.313 0.053 ----- -3.002 -2.720 -0.240 RESID 94 (Q): -1.226 -0.013 ----- -2.608 -2.380 0.372 RESID 95 (V): -0.103 0.548 ----- -4.470 -0.957 -0.105 RESID 96 (F): -3.163 -0.048 ----- -2.551 -2.838 0.585 RESID 97 (I): 5.799 0.902 ----- -2.138 -2.931 0.843 RESID 98 (P): ----- -0.054 ----- -2.562 -1.899 ----- RESID 99 (Q): -1.148 0.049 ----- -2.144 -3.531 0.307 RESID 100 (G): 2.115 ----- ----- -2.452 ----- -0.021 RESID 101 (E): -0.027 -0.241 ----- -2.511 -2.454 0.260 RESID 102 (I): 2.400 -0.258 ----- -2.428 -2.280 0.369 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 99 Average Difference: -0.360 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 91 Average Difference: -0.014 +/- 0.372 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: 3.007 ppm Count: 100 Average Difference: 2.735 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 3.018 ppm Count: 91 Average Difference: 2.644 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 99 Average Difference: -0.152 +/- 0.484 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.806 -0.575 RESID 2 (A): CA 50.533 50.533 52.620 -2.087 RESID 2 (A): CB 16.644 16.644 20.007 -3.363 RESID 3 (Q): N 118.180 118.180 119.539 -1.359 RESID 3 (Q): HA 4.268 4.268 4.318 -0.050 RESID 3 (Q): CB 26.439 26.439 29.026 -2.587 RESID 3 (Q): H 8.579 8.579 8.856 -0.277 RESID 4 (D): N 120.328 120.328 116.708 3.620 RESID 4 (D): HA 4.497 4.497 4.714 -0.217 RESID 4 (D): CA 51.765 51.765 54.094 -2.329 RESID 4 (D): CB 38.522 38.522 41.173 -2.651 RESID 4 (D): H 8.061 8.061 8.067 -0.006 RESID 5 (G): N 109.114 109.114 107.097 2.017 RESID 5 (G): CA 43.030 43.030 45.073 -2.043 RESID 5 (G): H 8.322 8.322 8.183 0.139 RESID 6 (K): N 120.397 120.397 121.067 -0.670 RESID 6 (K): HA 4.297 4.297 4.496 -0.199 RESID 6 (K): CA 53.319 53.319 56.522 -3.203 RESID 6 (K): CB 30.441 30.441 33.037 -2.596 RESID 6 (K): H 8.030 8.030 7.939 0.091 RESID 7 (E): N 122.113 122.113 121.525 0.588 RESID 7 (E): HA 4.295 4.295 4.326 -0.031 RESID 7 (E): CA 53.287 53.287 55.948 -2.661 RESID 7 (E): CB 27.757 27.757 27.479 0.279 RESID 7 (E): H 8.464 8.464 8.670 -0.206 RESID 8 (T): N 114.459 114.459 112.875 1.584 RESID 8 (T): HA 4.543 4.543 4.810 -0.267 RESID 8 (T): CA 57.966 57.966 59.903 -1.937 RESID 8 (T): CB 68.123 68.123 71.700 -3.577 RESID 8 (T): H 7.984 7.984 7.854 0.130 RESID 9 (T): N 116.229 116.229 112.002 4.227 RESID 9 (T): HA 4.584 4.584 4.845 -0.261 RESID 9 (T): CA 58.575 58.575 59.892 -1.317 RESID 9 (T): CB 67.866 67.866 71.127 -3.261 RESID 9 (T): H 8.140 8.140 8.535 -0.395 RESID 10 (T): N 118.509 118.509 117.071 1.438 RESID 10 (T): HA 4.563 4.563 4.631 -0.068 RESID 10 (T): CA 59.364 59.364 62.294 -2.930 RESID 10 (T): CB 68.411 68.411 69.910 -1.499 RESID 10 (T): H 8.544 8.544 8.547 -0.003 RESID 11 (I): N 126.772 126.772 126.780 -0.008 RESID 11 (I): HA 4.025 4.025 4.384 -0.359 RESID 11 (I): CA 57.323 57.323 59.999 -2.676 RESID 11 (I): CB 36.340 36.340 39.907 -3.567 RESID 11 (I): H 8.595 8.595 8.451 0.144 RESID 12 (R): N 125.922 125.922 123.966 1.956 RESID 12 (R): HA 4.993 4.993 4.819 0.174 RESID 12 (R): CA 50.890 50.890 54.377 -3.487 RESID 12 (R): CB 30.964 30.964 34.099 -3.135 RESID 12 (R): H 8.031 8.031 8.003 0.028 RESID 13 (L): N 126.771 126.771 125.780 0.991 RESID 13 (L): HA 4.943 4.943 4.705 0.238 RESID 13 (L): CA 50.626 50.626 53.936 -3.310 RESID 13 (L): CB 42.033 42.033 43.932 -1.899 RESID 13 (L): H 8.828 8.828 9.006 -0.178 RESID 14 (I): N 123.438 123.438 122.278 1.160 RESID 14 (I): HA 4.177 4.177 4.562 -0.385 RESID 14 (I): CA 58.514 58.514 60.334 -1.820 RESID 14 (I): CB 38.667 38.667 40.716 -2.049 RESID 14 (I): H 8.847 8.847 8.748 0.099 RESID 15 (N): N 123.130 123.130 124.259 -1.129 RESID 15 (N): HA 4.880 4.880 4.913 -0.033 RESID 15 (N): CA 48.668 48.668 51.865 -3.197 RESID 15 (N): CB 34.821 34.821 38.239 -3.418 RESID 15 (N): H 8.446 8.446 8.838 -0.392 RESID 16 (Q): N 125.061 125.061 120.410 4.651 RESID 16 (Q): HA 4.531 4.531 3.384 1.147 RESID 16 (Q): CA 52.160 52.160 54.812 -2.652 RESID 16 (Q): CB 26.904 26.904 26.743 0.161 RESID 16 (Q): H 9.063 9.063 7.940 1.123 RESID 17 (T): N 110.936 110.936 110.492 0.444 RESID 17 (T): HA 4.415 4.415 4.328 0.087 RESID 17 (T): CA 58.240 58.240 58.920 -0.680 RESID 17 (T): CB 67.913 67.913 70.093 -2.180 RESID 17 (T): H 7.765 7.765 7.865 -0.100 RESID 18 (Y): N 112.380 112.380 115.865 -3.485 RESID 18 (Y): HA 4.355 4.355 4.871 -0.516 RESID 18 (Y): CA 54.029 54.029 54.557 -0.528 RESID 18 (Y): CB 34.567 34.567 37.136 -2.569 RESID 18 (Y): H 6.950 6.950 8.081 -1.131 RESID 19 (F): N 119.710 119.710 115.566 4.144 RESID 19 (F): HA 4.996 4.996 4.879 0.117 RESID 19 (F): CA 52.010 52.010 54.172 -2.162 RESID 19 (F): CB 38.471 38.471 40.359 -1.888 RESID 19 (F): H 8.014 8.014 6.534 1.480 RESID 20 (N): N 117.921 117.921 117.381 0.540 RESID 20 (N): HA 4.689 4.689 5.418 -0.729 RESID 20 (N): CA 52.037 52.037 52.253 -0.216 RESID 20 (N): CB 36.306 36.306 41.232 -4.926 RESID 20 (N): H 8.724 8.724 8.503 0.221 RESID 21 (V): N 115.311 115.311 114.999 0.312 RESID 21 (V): HA 4.884 4.884 4.971 -0.087 RESID 21 (V): CA 57.501 57.501 60.240 -2.739 RESID 21 (V): CB 31.845 31.845 35.873 -4.029 RESID 21 (V): H 8.186 8.186 8.720 -0.534 RESID 22 (K): N 119.772 119.772 120.831 -1.059 RESID 22 (K): HA 5.002 5.002 4.787 0.215 RESID 22 (K): CA 51.533 51.533 55.717 -4.184 RESID 22 (K): CB 34.265 34.265 33.197 1.068 RESID 22 (K): H 9.331 9.331 8.489 0.842 RESID 23 (N): N 116.781 116.781 114.469 2.312 RESID 23 (N): HA 4.203 4.203 4.787 -0.584 RESID 23 (N): CA 50.933 50.933 52.568 -1.635 RESID 23 (N): CB 34.520 34.520 39.318 -4.798 RESID 23 (N): H 8.573 8.573 8.243 0.330 RESID 24 (I): N 118.303 118.303 121.239 -2.936 RESID 24 (I): HA 4.744 4.744 4.161 0.583 RESID 24 (I): CA 57.544 57.544 59.285 -1.741 RESID 24 (I): CB 36.236 36.236 36.383 -0.147 RESID 24 (I): H 8.329 8.329 8.121 0.208 RESID 25 (K): N 129.189 129.189 128.894 0.295 RESID 25 (K): HA 4.886 4.886 4.782 0.104 RESID 25 (K): CA 52.761 52.761 55.503 -2.742 RESID 25 (K): CB 31.647 31.647 33.153 -1.506 RESID 25 (K): H 9.102 9.102 8.564 0.538 RESID 26 (V): N 129.283 129.283 126.214 3.069 RESID 26 (V): HA 4.966 4.966 5.384 -0.418 RESID 26 (V): CA 58.099 58.099 59.405 -1.306 RESID 26 (V): CB 31.370 31.370 36.737 -5.367 RESID 26 (V): H 9.057 9.057 8.905 0.152 RESID 27 (T): N 120.185 120.185 121.162 -0.977 RESID 27 (T): HA 5.542 5.542 5.232 0.310 RESID 27 (T): CA 56.977 56.977 62.118 -5.141 RESID 27 (T): CB 68.220 68.220 71.203 -2.983 RESID 27 (T): H 9.177 9.177 9.201 -0.024 RESID 28 (W): N 123.046 123.046 123.934 -0.888 RESID 28 (W): HA 5.390 5.390 5.447 -0.057 RESID 28 (W): CA 53.617 53.617 55.564 -1.947 RESID 28 (W): CB 29.962 29.962 31.138 -1.176 RESID 28 (W): H 8.787 8.787 8.437 0.350 RESID 29 (N): N 116.792 116.792 118.146 -1.354 RESID 29 (N): HA 3.416 3.416 4.676 -1.260 RESID 29 (N): CA 51.265 51.265 52.267 -1.002 RESID 29 (N): CB 34.179 34.179 40.975 -6.796 RESID 29 (N): H 8.193 8.193 7.337 0.856 RESID 30 (D): N 118.710 118.710 120.889 -2.179 RESID 30 (D): HA 4.517 4.517 4.566 -0.049 RESID 30 (D): CA 51.462 51.462 54.150 -2.688 RESID 30 (D): CB 36.498 36.498 39.634 -3.136 RESID 30 (D): H 8.937 8.937 8.464 0.473 RESID 31 (G): N 106.542 106.542 107.917 -1.375 RESID 31 (G): CA 43.466 43.466 44.724 -1.258 RESID 31 (G): H 7.594 7.594 7.702 -0.108 RESID 32 (K): N 121.904 121.904 122.219 -0.315 RESID 32 (K): HA 3.889 3.889 4.094 -0.205 RESID 32 (K): CA 52.825 52.825 55.026 -2.201 RESID 32 (K): CB 28.130 28.130 31.658 -3.528 RESID 32 (K): H 7.510 7.510 7.824 -0.314 RESID 33 (E): N 119.124 119.124 122.660 -3.536 RESID 33 (E): HA 5.280 5.280 4.953 0.327 RESID 33 (E): CA 52.331 52.331 54.487 -2.156 RESID 33 (E): CB 31.709 31.709 33.255 -1.546 RESID 33 (E): H 7.843 7.843 8.053 -0.210 RESID 34 (Q): N 123.230 123.230 118.275 4.955 RESID 34 (Q): HA 4.423 4.423 4.825 -0.403 RESID 34 (Q): CA 52.297 52.297 55.044 -2.748 RESID 34 (Q): CB 30.242 30.242 32.354 -2.112 RESID 34 (Q): H 9.114 9.114 9.045 0.069 RESID 35 (T): N 119.194 119.194 112.610 6.584 RESID 35 (T): HA 5.241 5.241 5.433 -0.192 RESID 35 (T): CA 58.075 58.075 58.845 -0.770 RESID 35 (T): CB 67.936 67.936 71.353 -3.417 RESID 35 (T): H 8.397 8.397 8.254 0.143 RESID 36 (V): N 126.317 126.317 120.000 6.317 RESID 36 (V): HA 4.166 4.166 4.248 -0.082 RESID 36 (V): CA 58.296 58.296 59.984 -1.688 RESID 36 (V): CB 31.785 31.785 33.474 -1.689 RESID 36 (V): H 8.976 8.976 7.894 1.082 RESID 37 (N): N 126.536 126.536 119.864 6.672 RESID 37 (N): HA 4.361 4.361 4.539 -0.178 RESID 37 (N): CA 55.094 55.094 55.540 -0.446 RESID 37 (N): CB 35.754 35.754 38.862 -3.108 RESID 37 (N): H 8.974 8.974 8.715 0.259 RESID 38 (T): N 112.460 112.460 111.947 0.513 RESID 38 (T): HA 4.850 4.850 4.784 0.066 RESID 38 (T): CA 58.536 58.536 62.078 -3.542 RESID 38 (T): CB 69.085 69.085 71.914 -2.829 RESID 38 (T): H 7.762 7.762 7.714 0.048 RESID 39 (L): N 126.316 126.316 124.980 1.336 RESID 39 (L): HA 4.543 4.543 4.753 -0.210 RESID 39 (L): CA 51.785 51.785 54.404 -2.619 RESID 39 (L): CB 42.341 42.341 45.668 -3.327 RESID 39 (L): H 8.572 8.572 9.226 -0.654 RESID 40 (G): N 116.669 116.669 112.285 4.384 RESID 40 (G): CA 42.265 42.265 44.097 -1.832 RESID 40 (G): H 9.303 9.303 8.834 0.469 RESID 41 (S): N 113.384 113.384 116.128 -2.744 RESID 41 (S): HA 3.612 3.612 4.083 -0.471 RESID 41 (S): CA 56.211 56.211 59.619 -3.408 RESID 41 (S): CB 60.482 60.482 63.394 -2.912 RESID 41 (S): H 7.883 7.883 8.389 -0.506 RESID 42 (H): N 120.045 120.045 119.363 0.682 RESID 42 (H): HA 4.432 4.432 4.186 0.246 RESID 42 (H): CA 55.004 55.004 57.802 -2.798 RESID 42 (H): CB 23.445 23.445 28.066 -4.621 RESID 42 (H): H 7.882 7.882 8.867 -0.985 RESID 43 (D): N 119.308 119.308 118.851 0.457 RESID 43 (D): HA 5.037 5.037 4.663 0.374 RESID 43 (D): CA 50.078 50.078 54.927 -4.849 RESID 43 (D): CB 40.709 40.709 42.272 -1.563 RESID 43 (D): H 7.906 7.906 7.766 0.140 RESID 44 (S): N 111.544 111.544 114.075 -2.531 RESID 44 (S): HA 5.617 5.617 5.389 0.228 RESID 44 (S): CA 53.597 53.597 57.032 -3.435 RESID 44 (S): CB 65.207 65.207 66.800 -1.593 RESID 44 (S): H 8.396 8.396 8.390 0.005 RESID 45 (I): N 119.898 119.898 120.723 -0.825 RESID 45 (I): HA 4.510 4.510 4.653 -0.143 RESID 45 (I): CA 57.040 57.040 60.283 -3.243 RESID 45 (I): CB 39.246 39.246 42.193 -2.947 RESID 45 (I): H 8.726 8.726 8.919 -0.193 RESID 46 (D): N 123.866 123.866 125.941 -2.075 RESID 46 (D): HA 5.521 5.521 5.448 0.073 RESID 46 (D): CA 49.373 49.373 52.540 -3.167 RESID 46 (D): CB 40.812 40.812 43.432 -2.620 RESID 46 (D): H 7.891 7.891 8.254 -0.363 RESID 47 (F): N 116.649 116.649 118.656 -2.007 RESID 47 (F): HA 4.773 4.773 4.853 -0.080 RESID 47 (F): CA 53.088 53.088 56.068 -2.980 RESID 47 (F): CB 37.740 37.740 41.401 -3.661 RESID 47 (F): H 8.654 8.654 8.223 0.431 RESID 48 (S): N 114.033 114.033 119.043 -5.010 RESID 48 (S): HA 4.729 4.729 4.534 0.195 RESID 48 (S): CA 49.403 49.403 59.039 -9.636 RESID 48 (S): CB 61.957 61.957 63.713 -1.756 RESID 48 (S): H 8.667 8.667 8.701 -0.034 RESID 49 (S): N 119.169 119.169 120.961 -1.792 RESID 49 (S): HA 4.357 4.357 4.500 -0.143 RESID 49 (S): CA 55.003 55.003 57.347 -2.345 RESID 49 (S): CB 61.708 61.708 65.962 -4.254 RESID 49 (S): H 8.644 8.644 8.374 0.270 RESID 50 (D): N 120.389 120.389 124.913 -4.524 RESID 50 (D): HA 4.445 4.445 4.710 -0.265 RESID 50 (D): CA 52.432 52.432 54.310 -1.878 RESID 50 (D): CB 38.122 38.122 39.413 -1.291 RESID 50 (D): H 8.743 8.743 9.217 -0.474 RESID 51 (A): N 120.149 120.149 123.483 -3.334 RESID 51 (A): HA 4.626 4.626 4.675 -0.049 RESID 51 (A): CA 48.702 48.702 51.929 -3.227 RESID 51 (A): CB 19.196 19.196 22.611 -3.415 RESID 51 (A): H 8.178 8.178 7.950 0.228 RESID 52 (G): N 106.575 106.575 108.911 -2.336 RESID 52 (G): CA 42.867 42.867 45.630 -2.763 RESID 52 (G): H 8.465 8.465 8.829 -0.364 RESID 53 (S): N 111.247 111.247 113.140 -1.893 RESID 53 (S): HA 4.371 4.371 4.598 -0.227 RESID 53 (S): CA 55.270 55.270 56.767 -1.497 RESID 53 (S): CB 61.515 61.515 65.519 -4.004 RESID 53 (S): H 7.606 7.606 7.493 0.113 RESID 54 (V): N 124.481 124.481 120.856 3.625 RESID 54 (V): HA 4.306 4.306 4.032 0.274 RESID 54 (V): CA 59.775 59.775 60.394 -0.619 RESID 54 (V): CB 29.693 29.693 35.443 -5.750 RESID 54 (V): H 8.587 8.587 8.000 0.587 RESID 55 (Y): N 122.616 122.616 115.970 6.646 RESID 55 (Y): HA 5.181 5.181 5.125 0.056 RESID 55 (Y): CA 53.682 53.682 56.251 -2.569 RESID 55 (Y): CB 36.877 36.877 40.192 -3.315 RESID 55 (Y): H 8.586 8.586 8.449 0.137 RESID 56 (K): N 121.197 121.197 119.736 1.461 RESID 56 (K): HA 4.756 4.756 5.022 -0.266 RESID 56 (K): CA 53.406 53.406 55.078 -1.672 RESID 56 (K): CB 32.473 32.473 36.619 -4.146 RESID 56 (K): H 7.276 7.276 7.552 -0.276 RESID 57 (M): N 122.040 122.040 122.625 -0.585 RESID 57 (M): HA 5.440 5.440 5.475 -0.035 RESID 57 (M): CA 52.893 52.893 55.265 -2.372 RESID 57 (M): CB 35.646 35.646 37.704 -2.058 RESID 57 (M): H 8.637 8.637 8.873 -0.236 RESID 58 (D): N 125.086 125.086 127.544 -2.458 RESID 58 (D): HA 5.740 5.740 5.583 0.157 RESID 58 (D): CA 50.784 50.784 52.468 -1.684 RESID 58 (D): CB 42.339 42.339 43.654 -1.315 RESID 58 (D): H 9.367 9.367 8.916 0.451 RESID 59 (V): N 120.817 120.817 125.158 -4.341 RESID 59 (V): HA 5.058 5.058 5.107 -0.049 RESID 59 (V): CA 58.103 58.103 60.451 -2.348 RESID 59 (V): CB 33.782 33.782 34.684 -0.902 RESID 59 (V): H 8.890 8.890 8.986 -0.096 RESID 60 (T): N 120.028 120.028 119.972 0.056 RESID 60 (T): HA 5.125 5.125 4.922 0.203 RESID 60 (T): CA 56.923 56.923 60.669 -3.746 RESID 60 (T): CB 68.946 68.946 70.136 -1.190 RESID 60 (T): H 8.578 8.578 9.003 -0.425 RESID 61 (G): N 108.812 108.812 113.727 -4.915 RESID 61 (G): CA 43.194 43.194 43.517 -0.324 RESID 61 (G): H 7.330 7.330 7.573 -0.243 RESID 62 (T): N 111.342 111.342 114.237 -2.895 RESID 62 (T): HA 5.333 5.333 5.287 0.046 RESID 62 (T): CA 57.514 57.514 61.033 -3.519 RESID 62 (T): CB 69.348 69.348 72.438 -3.090 RESID 62 (T): H 8.013 8.013 7.908 0.105 RESID 63 (T): N 115.003 115.003 115.510 -0.507 RESID 63 (T): HA 4.751 4.751 4.618 0.133 RESID 63 (T): CA 58.700 58.700 60.192 -1.492 RESID 63 (T): CB 68.654 68.654 69.834 -1.180 RESID 63 (T): H 9.432 9.432 8.740 0.692 RESID 64 (Q): N 120.671 120.671 121.956 -1.285 RESID 64 (Q): HA 3.842 3.842 4.004 -0.162 RESID 64 (Q): CA 56.272 56.272 59.485 -3.213 RESID 64 (Q): CB 26.086 26.086 28.536 -2.450 RESID 64 (Q): H 8.037 8.037 8.615 -0.578 RESID 65 (S): N 110.096 110.096 112.861 -2.765 RESID 65 (S): HA 4.351 4.351 4.269 0.082 RESID 65 (S): CA 55.577 55.577 59.444 -3.867 RESID 65 (S): CB 60.350 60.350 63.306 -2.956 RESID 65 (S): H 7.670 7.670 8.401 -0.731 RESID 66 (G): N 109.466 109.466 108.884 0.582 RESID 66 (G): CA 42.650 42.650 45.098 -2.448 RESID 66 (G): H 7.810 7.810 7.569 0.241 RESID 67 (E): N 121.149 121.149 119.603 1.546 RESID 67 (E): HA 4.303 4.303 4.429 -0.126 RESID 67 (E): CA 53.919 53.919 55.760 -1.841 RESID 67 (E): CB 27.030 27.030 31.217 -4.187 RESID 67 (E): H 7.518 7.518 7.989 -0.471 RESID 68 (K): N 124.553 124.553 122.458 2.095 RESID 68 (K): HA 4.886 4.886 5.001 -0.115 RESID 68 (K): CA 53.002 53.002 55.012 -2.010 RESID 68 (K): CB 31.499 31.499 34.296 -2.797 RESID 68 (K): H 8.631 8.631 8.335 0.296 RESID 69 (F): N 119.363 119.363 122.753 -3.390 RESID 69 (F): HA 5.162 5.162 5.042 0.120 RESID 69 (F): CA 52.610 52.610 55.706 -3.096 RESID 69 (F): CB 39.531 39.531 42.055 -2.524 RESID 69 (F): H 8.180 8.180 8.531 -0.351 RESID 70 (T): N 113.468 113.468 110.656 2.812 RESID 70 (T): HA 5.331 5.331 4.792 0.539 RESID 70 (T): CA 57.694 57.694 60.286 -2.592 RESID 70 (T): CB 69.969 69.969 72.287 -2.318 RESID 70 (T): H 8.623 8.623 8.321 0.302 RESID 71 (G): N 110.469 110.469 108.347 2.122 RESID 71 (G): CA 42.758 42.758 44.871 -2.113 RESID 71 (G): H 8.955 8.955 8.069 0.886 RESID 72 (H): N 121.565 121.565 123.334 -1.769 RESID 72 (H): HA 5.286 5.286 5.164 0.122 RESID 72 (H): CA 51.920 51.920 53.695 -1.775 RESID 72 (H): CB 28.409 28.409 29.420 -1.011 RESID 72 (H): H 8.162 8.162 7.732 0.430 RESID 73 (F): N 122.114 122.114 124.794 -2.680 RESID 73 (F): HA 4.994 4.994 4.983 0.011 RESID 73 (F): CA 54.002 54.002 56.713 -2.711 RESID 73 (F): CB 40.278 40.278 43.219 -2.941 RESID 73 (F): H 9.117 9.117 9.213 -0.096 RESID 74 (K): N 122.834 122.834 119.532 3.302 RESID 74 (K): HA 4.876 4.876 4.747 0.129 RESID 74 (K): CA 52.801 52.801 55.508 -2.708 RESID 74 (K): CB 32.741 32.741 35.925 -3.184 RESID 74 (K): H 8.889 8.889 8.500 0.389 RESID 75 (G): N 109.821 109.821 111.157 -1.336 RESID 75 (G): CA 44.235 44.235 45.837 -1.602 RESID 75 (G): H 8.418 8.418 8.399 0.019 RESID 76 (L): N 119.557 119.557 121.426 -1.869 RESID 76 (L): HA 4.340 4.340 4.444 -0.104 RESID 76 (L): CA 52.374 52.374 54.421 -2.047 RESID 76 (L): CB 39.659 39.659 42.551 -2.892 RESID 76 (L): H 7.893 7.893 7.836 0.057 RESID 77 (V): N 118.411 118.411 118.085 0.326 RESID 77 (V): HA 4.393 4.393 4.034 0.359 RESID 77 (V): CA 58.445 58.445 62.511 -4.066 RESID 77 (V): CB 32.212 32.212 32.089 0.123 RESID 77 (V): H 8.583 8.583 8.388 0.195 RESID 78 (G): N 111.284 111.284 109.050 2.234 RESID 78 (G): CA 41.998 41.998 47.170 -5.172 RESID 78 (G): H 8.218 8.218 8.723 -0.505 RESID 79 (K): N 120.895 120.895 120.338 0.557 RESID 79 (K): HA 4.277 4.277 4.396 -0.119 RESID 79 (K): CA 54.451 54.451 56.090 -1.639 RESID 79 (K): CB 30.277 30.277 32.603 -2.326 RESID 79 (K): H 8.347 8.347 8.272 0.075 RESID 80 (D): N 119.681 119.681 116.920 2.761 RESID 80 (D): HA 4.807 4.807 5.145 -0.338 RESID 80 (D): CA 51.234 51.234 52.345 -1.111 RESID 80 (D): CB 39.024 39.024 44.124 -5.100 RESID 80 (D): H 7.993 7.993 7.679 0.314 RESID 81 (T): N 118.659 118.659 114.028 4.631 RESID 81 (T): HA 4.076 4.076 4.605 -0.529 RESID 81 (T): CA 60.371 60.371 61.050 -0.679 RESID 81 (T): CB 67.694 67.694 72.354 -4.660 RESID 81 (T): H 8.002 8.002 8.553 -0.551 RESID 82 (R): N 127.944 127.944 121.681 6.263 RESID 82 (R): HA 4.597 4.597 5.257 -0.660 RESID 82 (R): CA 52.171 52.171 54.596 -2.425 RESID 82 (R): CB 29.608 29.608 34.075 -4.467 RESID 82 (R): H 8.183 8.183 8.319 -0.136 RESID 83 (V): N 121.617 121.617 119.246 2.371 RESID 83 (V): HA 4.064 4.064 4.158 -0.094 RESID 83 (V): CA 57.675 57.675 61.936 -4.261 RESID 83 (V): CB 30.315 30.315 34.856 -4.541 RESID 83 (V): H 8.639 8.639 8.428 0.211 RESID 84 (F): N 124.702 124.702 126.923 -2.221 RESID 84 (F): HA 4.967 4.967 4.758 0.209 RESID 84 (F): CA 53.799 53.799 54.611 -0.812 RESID 84 (F): CB 38.688 38.688 38.416 0.272 RESID 84 (F): H 9.198 9.198 8.879 0.319 RESID 85 (I): N 123.027 123.027 125.296 -2.269 RESID 85 (I): HA 4.447 4.447 4.037 0.410 RESID 85 (I): CA 57.913 57.913 62.587 -4.673 RESID 85 (I): CB 35.870 35.870 37.012 -1.142 RESID 85 (I): H 8.650 8.650 8.303 0.347 RESID 86 (E): N 124.137 124.137 124.070 0.067 RESID 86 (E): HA 4.575 4.575 4.868 -0.293 RESID 86 (E): CA 51.531 51.531 54.481 -2.950 RESID 86 (E): CB 31.527 31.527 32.785 -1.258 RESID 86 (E): H 8.754 8.754 7.859 0.895 RESID 87 (L): N 120.087 120.087 118.918 1.169 RESID 87 (L): HA 4.861 4.861 5.215 -0.354 RESID 87 (L): CA 51.130 51.130 53.423 -2.293 RESID 87 (L): CB 41.260 41.260 44.237 -2.977 RESID 87 (L): H 8.394 8.394 8.386 0.008 RESID 88 (D): N 123.072 123.072 118.611 4.461 RESID 88 (D): HA 4.659 4.659 4.828 -0.169 RESID 88 (D): CA 49.219 49.219 52.942 -3.723 RESID 88 (D): CB 39.107 39.107 43.834 -4.727 RESID 88 (D): H 8.770 8.770 8.186 0.584 RESID 89 (E): N 117.437 117.437 117.490 -0.053 RESID 89 (E): HA 4.076 4.076 4.037 0.039 RESID 89 (E): CA 55.988 55.988 59.631 -3.643 RESID 89 (E): CB 26.162 26.162 28.759 -2.597 RESID 89 (E): H 9.033 9.033 8.769 0.264 RESID 90 (N): N 118.824 118.824 118.152 0.672 RESID 90 (N): HA 4.786 4.786 4.853 -0.067 RESID 90 (N): CA 50.170 50.170 52.907 -2.736 RESID 90 (N): CB 36.696 36.696 40.179 -3.483 RESID 90 (N): H 8.351 8.351 8.269 0.082 RESID 91 (A): N 118.167 118.167 122.639 -4.472 RESID 91 (A): HA 3.752 3.752 3.816 -0.064 RESID 91 (A): CA 51.255 51.255 53.373 -2.118 RESID 91 (A): CB 13.918 13.918 17.935 -4.017 RESID 91 (A): H 8.284 8.284 7.802 0.482 RESID 92 (D): N 118.574 118.574 119.233 -0.659 RESID 92 (D): HA 4.932 4.932 4.886 0.046 RESID 92 (D): CA 50.816 50.816 54.459 -3.643 RESID 92 (D): CB 39.170 39.170 42.518 -3.348 RESID 92 (D): H 8.215 8.215 8.260 -0.045 RESID 93 (V): N 121.604 121.604 121.325 0.279 RESID 93 (V): HA 4.069 4.069 3.918 0.151 RESID 93 (V): CA 60.454 60.454 64.029 -3.575 RESID 93 (V): CB 28.988 28.988 31.611 -2.623 RESID 93 (V): H 8.440 8.440 8.459 -0.019 RESID 94 (Q): N 125.344 125.344 124.285 1.059 RESID 94 (Q): HA 4.761 4.761 4.791 -0.030 RESID 94 (Q): CA 50.314 50.314 53.961 -3.647 RESID 94 (Q): CB 29.399 29.399 31.352 -1.952 RESID 94 (Q): H 8.958 8.958 7.954 1.004 RESID 95 (V): N 119.370 119.370 118.337 1.033 RESID 95 (V): HA 5.061 5.061 4.989 0.072 RESID 95 (V): CA 57.280 57.280 61.720 -4.440 RESID 95 (V): CB 30.926 30.926 35.314 -4.388 RESID 95 (V): H 8.420 8.420 8.424 -0.004 RESID 96 (F): N 126.219 126.219 125.870 0.349 RESID 96 (F): HA 5.032 5.032 5.079 -0.047 RESID 96 (F): CA 53.890 53.890 56.547 -2.657 RESID 96 (F): CB 40.503 40.503 44.267 -3.764 RESID 96 (F): H 9.314 9.314 9.229 0.085 RESID 97 (I): N 123.424 123.424 117.845 5.579 RESID 97 (I): HA 4.814 4.814 4.152 0.662 RESID 97 (I): CA 55.066 55.066 57.441 -2.375 RESID 97 (I): CB 37.277 37.277 40.209 -2.932 RESID 97 (I): H 7.613 7.613 7.914 -0.301 RESID 98 (P): HA 4.270 4.270 4.517 -0.247 RESID 98 (P): CA 59.998 59.998 62.916 -2.918 RESID 98 (P): CB 29.657 29.657 31.408 -1.751 RESID 99 (Q): N 121.028 121.028 123.587 -2.559 RESID 99 (Q): HA 4.455 4.455 4.559 -0.104 RESID 99 (Q): CA 52.620 52.620 55.162 -2.542 RESID 99 (Q): CB 28.443 28.443 31.611 -3.168 RESID 99 (Q): H 8.507 8.507 8.473 0.034 RESID 100 (G): N 110.029 110.029 109.009 1.020 RESID 100 (G): CA 42.628 42.628 46.031 -3.403 RESID 100 (G): H 8.356 8.356 8.454 -0.098 RESID 101 (E): N 120.385 120.385 124.926 -4.541 RESID 101 (E): HA 4.291 4.291 4.569 -0.278 RESID 101 (E): CA 53.751 53.751 56.065 -2.314 RESID 101 (E): CB 27.830 27.830 27.393 0.437 RESID 101 (E): H 8.378 8.378 8.750 -0.372 RESID 102 (I): N 120.838 120.838 120.267 0.571 RESID 102 (I): HA 4.166 4.166 4.380 -0.214 RESID 102 (I): CA 58.368 58.368 60.373 -2.005 RESID 102 (I): CB 36.713 36.713 37.028 -0.315 RESID 102 (I): H 8.168 8.168 8.020 0.148 N HA C CA CB H RESID 3 (Q): -1.359 -0.050 ----- ----- -2.587 -0.277 RESID 4 (D): 3.620 -0.217 ----- -2.329 -2.651 -0.006 RESID 5 (G): 2.017 ----- ----- -2.043 ----- 0.139 RESID 6 (K): -0.670 -0.199 ----- -3.203 -2.596 0.091 RESID 7 (E): 0.588 -0.031 ----- -2.661 0.279 -0.206 RESID 8 (T): 1.584 -0.267 ----- -1.937 -3.577 0.130 RESID 9 (T): 4.227 -0.261 ----- -1.317 -3.261 -0.395 RESID 10 (T): 1.438 -0.068 ----- -2.930 -1.499 -0.003 RESID 11 (I): -0.008 -0.359 ----- -2.676 -3.567 0.144 RESID 12 (R): 1.956 0.174 ----- -3.487 -3.135 0.028 RESID 13 (L): 0.991 0.238 ----- -3.310 -1.899 -0.178 RESID 14 (I): 1.160 -0.385 ----- -1.820 -2.049 0.099 RESID 15 (N): -1.129 -0.033 ----- -3.197 -3.418 -0.392 RESID 16 (Q): 4.651 1.147 ----- -2.652 0.161 1.123 RESID 17 (T): 0.444 0.087 ----- -0.680 -2.180 -0.100 RESID 18 (Y): -3.485 -0.516 ----- -0.528 -2.569 -1.131 RESID 19 (F): 4.144 0.117 ----- -2.162 -1.888 1.480 RESID 20 (N): 0.540 -0.729 ----- -0.216 -4.926 0.221 RESID 21 (V): 0.312 -0.087 ----- -2.739 -4.029 -0.534 RESID 22 (K): -1.059 0.215 ----- -4.184 1.068 0.842 RESID 23 (N): 2.312 -0.584 ----- -1.635 -4.798 0.330 RESID 24 (I): -2.936 0.583 ----- -1.741 -0.147 0.208 RESID 25 (K): 0.295 0.104 ----- -2.742 -1.506 0.538 RESID 26 (V): 3.069 -0.418 ----- -1.306 -5.367 0.152 RESID 27 (T): -0.977 0.310 ----- -5.141 -2.983 -0.024 RESID 28 (W): -0.888 -0.057 ----- -1.947 -1.176 0.350 RESID 29 (N): -1.354 -1.260 ----- -1.002 -6.796 0.856 RESID 30 (D): -2.179 -0.049 ----- -2.688 -3.136 0.473 RESID 31 (G): -1.375 ----- ----- -1.258 ----- -0.108 RESID 32 (K): -0.315 -0.205 ----- -2.201 -3.528 -0.314 RESID 33 (E): -3.536 0.327 ----- -2.156 -1.546 -0.210 RESID 34 (Q): 4.955 -0.403 ----- -2.748 -2.112 0.069 RESID 35 (T): 6.584 -0.192 ----- -0.770 -3.417 0.143 RESID 36 (V): 6.317 -0.082 ----- -1.688 -1.689 1.082 RESID 37 (N): 6.672 -0.178 ----- -0.446 -3.108 0.259 RESID 38 (T): 0.513 0.066 ----- -3.542 -2.829 0.048 RESID 39 (L): 1.336 -0.210 ----- -2.619 -3.327 -0.654 RESID 40 (G): 4.384 ----- ----- -1.832 ----- 0.469 RESID 41 (S): -2.744 -0.471 ----- -3.408 -2.912 -0.506 RESID 42 (H): 0.682 0.246 ----- -2.798 -4.621 -0.985 RESID 43 (D): 0.457 0.374 ----- -4.849 -1.563 0.140 RESID 44 (S): -2.531 0.228 ----- -3.435 -1.593 0.005 RESID 45 (I): -0.825 -0.143 ----- -3.243 -2.947 -0.193 RESID 46 (D): -2.075 0.073 ----- -3.167 -2.620 -0.363 RESID 47 (F): -2.007 -0.080 ----- -2.980 -3.661 0.431 RESID 48 (S): -5.010 0.195 ----- -9.636 -1.756 -0.034 RESID 49 (S): -1.792 -0.143 ----- -2.345 -4.254 0.270 RESID 50 (D): -4.524 -0.265 ----- -1.878 -1.291 -0.474 RESID 51 (A): -3.334 -0.049 ----- -3.227 -3.415 0.228 RESID 52 (G): -2.336 ----- ----- -2.763 ----- -0.364 RESID 53 (S): -1.893 -0.227 ----- -1.497 -4.004 0.113 RESID 54 (V): 3.625 0.274 ----- -0.619 -5.750 0.587 RESID 55 (Y): 6.646 0.056 ----- -2.569 -3.315 0.137 RESID 56 (K): 1.461 -0.266 ----- -1.672 -4.146 -0.276 RESID 57 (M): -0.585 -0.035 ----- -2.372 -2.058 -0.236 RESID 58 (D): -2.458 0.157 ----- -1.684 -1.315 0.451 RESID 59 (V): -4.341 -0.049 ----- -2.348 -0.902 -0.096 RESID 60 (T): 0.056 0.203 ----- -3.746 -1.190 -0.425 RESID 61 (G): -4.915 ----- ----- -0.324 ----- -0.243 RESID 62 (T): -2.895 0.046 ----- -3.519 -3.090 0.105 RESID 63 (T): -0.507 0.133 ----- -1.492 -1.180 0.692 RESID 64 (Q): -1.285 -0.162 ----- -3.213 -2.450 -0.578 RESID 65 (S): -2.765 0.082 ----- -3.867 -2.956 -0.731 RESID 66 (G): 0.582 ----- ----- -2.448 ----- 0.241 RESID 67 (E): 1.546 -0.126 ----- -1.841 -4.187 -0.471 RESID 68 (K): 2.095 -0.115 ----- -2.010 -2.797 0.296 RESID 69 (F): -3.390 0.120 ----- -3.096 -2.524 -0.351 RESID 70 (T): 2.812 0.539 ----- -2.592 -2.318 0.302 RESID 71 (G): 2.122 ----- ----- -2.113 ----- 0.886 RESID 72 (H): -1.769 0.122 ----- -1.775 -1.011 0.430 RESID 73 (F): -2.680 0.011 ----- -2.711 -2.941 -0.096 RESID 74 (K): 3.302 0.129 ----- -2.708 -3.184 0.389 RESID 75 (G): -1.336 ----- ----- -1.602 ----- 0.019 RESID 76 (L): -1.869 -0.104 ----- -2.047 -2.892 0.057 RESID 77 (V): 0.326 0.359 ----- -4.066 0.123 0.195 RESID 78 (G): 2.234 ----- ----- -5.172 ----- -0.505 RESID 79 (K): 0.557 -0.119 ----- -1.639 -2.326 0.075 RESID 80 (D): 2.761 -0.338 ----- -1.111 -5.100 0.314 RESID 81 (T): 4.631 -0.529 ----- -0.679 -4.660 -0.551 RESID 82 (R): 6.263 -0.660 ----- -2.425 -4.467 -0.136 RESID 83 (V): 2.371 -0.094 ----- -4.261 -4.541 0.211 RESID 84 (F): -2.221 0.209 ----- -0.812 0.272 0.319 RESID 85 (I): -2.269 0.410 ----- -4.673 -1.142 0.347 RESID 86 (E): 0.067 -0.293 ----- -2.950 -1.258 0.895 RESID 87 (L): 1.169 -0.354 ----- -2.293 -2.977 0.008 RESID 88 (D): 4.461 -0.169 ----- -3.723 -4.727 0.584 RESID 89 (E): -0.053 0.039 ----- -3.643 -2.597 0.264 RESID 90 (N): 0.672 -0.067 ----- -2.736 -3.483 0.082 RESID 91 (A): -4.472 -0.064 ----- -2.118 -4.017 0.482 RESID 92 (D): -0.659 0.046 ----- -3.643 -3.348 -0.045 RESID 93 (V): 0.279 0.151 ----- -3.575 -2.623 -0.019 RESID 94 (Q): 1.059 -0.030 ----- -3.647 -1.952 1.004 RESID 95 (V): 1.033 0.072 ----- -4.440 -4.388 -0.004 RESID 96 (F): 0.349 -0.047 ----- -2.657 -3.764 0.085 RESID 97 (I): 5.579 0.662 ----- -2.375 -2.932 -0.301 RESID 98 (P): ----- -0.247 ----- -2.918 -1.751 ----- RESID 99 (Q): -2.559 -0.104 ----- -2.542 -3.168 0.034 RESID 100 (G): 1.020 ----- ----- -3.403 ----- -0.098 RESID 101 (E): -4.541 -0.278 ----- -2.314 0.437 -0.372 RESID 102 (I): 0.571 -0.214 ----- -2.005 -0.315 0.148 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 99 Average Difference: -0.273 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 91 Average Difference: 0.054 +/- 0.321 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: 2.869 ppm Count: 100 Average Difference: 2.570 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 3.063 ppm Count: 91 Average Difference: 2.689 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 99 Average Difference: -0.072 +/- 0.443 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.590 -0.359 RESID 2 (A): CA 50.533 50.533 51.735 -1.202 RESID 2 (A): CB 16.644 16.644 20.316 -3.672 RESID 3 (Q): N 118.180 118.180 121.521 -3.341 RESID 3 (Q): HA 4.268 4.268 4.283 -0.015 RESID 3 (Q): CB 26.439 26.439 29.363 -2.924 RESID 3 (Q): H 8.579 8.579 8.611 -0.032 RESID 4 (D): N 120.328 120.328 118.608 1.720 RESID 4 (D): HA 4.497 4.497 4.766 -0.269 RESID 4 (D): CA 51.765 51.765 54.169 -2.404 RESID 4 (D): CB 38.522 38.522 40.716 -2.194 RESID 4 (D): H 8.061 8.061 8.404 -0.343 RESID 5 (G): N 109.114 109.114 108.542 0.572 RESID 5 (G): CA 43.030 43.030 44.403 -1.373 RESID 5 (G): H 8.322 8.322 7.901 0.421 RESID 6 (K): N 120.397 120.397 119.666 0.731 RESID 6 (K): HA 4.297 4.297 4.202 0.095 RESID 6 (K): CA 53.319 53.319 56.505 -3.186 RESID 6 (K): CB 30.441 30.441 30.325 0.116 RESID 6 (K): H 8.030 8.030 8.569 -0.539 RESID 7 (E): N 122.113 122.113 118.750 3.363 RESID 7 (E): HA 4.295 4.295 4.531 -0.236 RESID 7 (E): CA 53.287 53.287 56.112 -2.825 RESID 7 (E): CB 27.757 27.757 30.737 -2.980 RESID 7 (E): H 8.464 8.464 8.308 0.156 RESID 8 (T): N 114.459 114.459 110.869 3.590 RESID 8 (T): HA 4.543 4.543 4.700 -0.157 RESID 8 (T): CA 57.966 57.966 60.029 -2.063 RESID 8 (T): CB 68.123 68.123 71.417 -3.294 RESID 8 (T): H 7.984 7.984 7.521 0.463 RESID 9 (T): N 116.229 116.229 116.089 0.140 RESID 9 (T): HA 4.584 4.584 4.401 0.183 RESID 9 (T): CA 58.575 58.575 61.560 -2.985 RESID 9 (T): CB 67.866 67.866 69.798 -1.932 RESID 9 (T): H 8.140 8.140 8.001 0.139 RESID 10 (T): N 118.509 118.509 116.744 1.765 RESID 10 (T): HA 4.563 4.563 4.546 0.017 RESID 10 (T): CA 59.364 59.364 61.529 -2.165 RESID 10 (T): CB 68.411 68.411 71.166 -2.755 RESID 10 (T): H 8.544 8.544 8.565 -0.021 RESID 11 (I): N 126.772 126.772 120.618 6.154 RESID 11 (I): HA 4.025 4.025 4.672 -0.647 RESID 11 (I): CA 57.323 57.323 58.764 -1.441 RESID 11 (I): CB 36.340 36.340 41.562 -5.223 RESID 11 (I): H 8.595 8.595 8.576 0.019 RESID 12 (R): N 125.922 125.922 122.305 3.617 RESID 12 (R): HA 4.993 4.993 4.954 0.039 RESID 12 (R): CA 50.890 50.890 54.409 -3.519 RESID 12 (R): CB 30.964 30.964 34.606 -3.642 RESID 12 (R): H 8.031 8.031 7.972 0.059 RESID 13 (L): N 126.771 126.771 123.761 3.010 RESID 13 (L): HA 4.943 4.943 4.755 0.188 RESID 13 (L): CA 50.626 50.626 53.944 -3.318 RESID 13 (L): CB 42.033 42.033 45.331 -3.298 RESID 13 (L): H 8.828 8.828 9.123 -0.295 RESID 14 (I): N 123.438 123.438 121.476 1.962 RESID 14 (I): HA 4.177 4.177 4.554 -0.377 RESID 14 (I): CA 58.514 58.514 60.450 -1.936 RESID 14 (I): CB 38.667 38.667 39.917 -1.250 RESID 14 (I): H 8.847 8.847 8.303 0.544 RESID 15 (N): N 123.130 123.130 125.793 -2.663 RESID 15 (N): HA 4.880 4.880 4.637 0.243 RESID 15 (N): CA 48.668 48.668 52.299 -3.631 RESID 15 (N): CB 34.821 34.821 38.241 -3.420 RESID 15 (N): H 8.446 8.446 8.575 -0.129 RESID 16 (Q): N 125.061 125.061 123.321 1.740 RESID 16 (Q): HA 4.531 4.531 3.641 0.890 RESID 16 (Q): CA 52.160 52.160 54.524 -2.364 RESID 16 (Q): CB 26.904 26.904 27.309 -0.405 RESID 16 (Q): H 9.063 9.063 7.929 1.134 RESID 17 (T): N 110.936 110.936 111.247 -0.311 RESID 17 (T): HA 4.415 4.415 4.342 0.073 RESID 17 (T): CA 58.240 58.240 59.742 -1.502 RESID 17 (T): CB 67.913 67.913 70.725 -2.812 RESID 17 (T): H 7.765 7.765 7.397 0.368 RESID 18 (Y): N 112.380 112.380 117.781 -5.401 RESID 18 (Y): HA 4.355 4.355 4.697 -0.342 RESID 18 (Y): CA 54.029 54.029 53.701 0.328 RESID 18 (Y): CB 34.567 34.567 37.377 -2.810 RESID 18 (Y): H 6.950 6.950 8.139 -1.189 RESID 19 (F): N 119.710 119.710 115.175 4.535 RESID 19 (F): HA 4.996 4.996 4.854 0.142 RESID 19 (F): CA 52.010 52.010 54.458 -2.448 RESID 19 (F): CB 38.471 38.471 40.355 -1.884 RESID 19 (F): H 8.014 8.014 6.710 1.304 RESID 20 (N): N 117.921 117.921 118.620 -0.699 RESID 20 (N): HA 4.689 4.689 5.028 -0.339 RESID 20 (N): CA 52.037 52.037 52.479 -0.442 RESID 20 (N): CB 36.306 36.306 40.684 -4.378 RESID 20 (N): H 8.724 8.724 8.570 0.154 RESID 21 (V): N 115.311 115.311 115.599 -0.288 RESID 21 (V): HA 4.884 4.884 4.823 0.061 RESID 21 (V): CA 57.501 57.501 59.825 -2.325 RESID 21 (V): CB 31.845 31.845 35.459 -3.614 RESID 21 (V): H 8.186 8.186 8.541 -0.355 RESID 22 (K): N 119.772 119.772 120.840 -1.068 RESID 22 (K): HA 5.002 5.002 4.765 0.237 RESID 22 (K): CA 51.533 51.533 55.959 -4.426 RESID 22 (K): CB 34.265 34.265 33.536 0.729 RESID 22 (K): H 9.331 9.331 8.514 0.817 RESID 23 (N): N 116.781 116.781 115.221 1.560 RESID 23 (N): HA 4.203 4.203 4.769 -0.566 RESID 23 (N): CA 50.933 50.933 52.870 -1.937 RESID 23 (N): CB 34.520 34.520 38.944 -4.425 RESID 23 (N): H 8.573 8.573 8.162 0.411 RESID 24 (I): N 118.303 118.303 121.787 -3.484 RESID 24 (I): HA 4.744 4.744 4.386 0.358 RESID 24 (I): CA 57.544 57.544 60.676 -3.132 RESID 24 (I): CB 36.236 36.236 38.397 -2.161 RESID 24 (I): H 8.329 8.329 7.597 0.732 RESID 25 (K): N 129.189 129.189 128.895 0.294 RESID 25 (K): HA 4.886 4.886 4.523 0.363 RESID 25 (K): CA 52.761 52.761 56.783 -4.022 RESID 25 (K): CB 31.647 31.647 33.390 -1.743 RESID 25 (K): H 9.102 9.102 8.043 1.059 RESID 26 (V): N 129.283 129.283 126.822 2.461 RESID 26 (V): HA 4.966 4.966 4.566 0.400 RESID 26 (V): CA 58.099 58.099 61.577 -3.478 RESID 26 (V): CB 31.370 31.370 34.893 -3.523 RESID 26 (V): H 9.057 9.057 9.143 -0.086 RESID 27 (T): N 120.185 120.185 121.988 -1.803 RESID 27 (T): HA 5.542 5.542 5.113 0.429 RESID 27 (T): CA 56.977 56.977 62.009 -5.032 RESID 27 (T): CB 68.220 68.220 71.247 -3.027 RESID 27 (T): H 9.177 9.177 8.524 0.653 RESID 28 (W): N 123.046 123.046 124.919 -1.873 RESID 28 (W): HA 5.390 5.390 5.441 -0.051 RESID 28 (W): CA 53.617 53.617 55.417 -1.800 RESID 28 (W): CB 29.962 29.962 31.307 -1.345 RESID 28 (W): H 8.787 8.787 7.894 0.893 RESID 29 (N): N 116.792 116.792 117.834 -1.042 RESID 29 (N): HA 3.416 3.416 4.756 -1.340 RESID 29 (N): CA 51.265 51.265 52.875 -1.610 RESID 29 (N): CB 34.179 34.179 41.702 -7.523 RESID 29 (N): H 8.193 8.193 7.566 0.627 RESID 30 (D): N 118.710 118.710 121.153 -2.443 RESID 30 (D): HA 4.517 4.517 4.556 -0.039 RESID 30 (D): CA 51.462 51.462 55.419 -3.958 RESID 30 (D): CB 36.498 36.498 39.196 -2.698 RESID 30 (D): H 8.937 8.937 8.562 0.375 RESID 31 (G): N 106.542 106.542 109.840 -3.298 RESID 31 (G): CA 43.466 43.466 44.830 -1.363 RESID 31 (G): H 7.594 7.594 7.956 -0.362 RESID 32 (K): N 121.904 121.904 123.493 -1.589 RESID 32 (K): HA 3.889 3.889 4.183 -0.294 RESID 32 (K): CA 52.825 52.825 55.454 -2.629 RESID 32 (K): CB 28.130 28.130 32.285 -4.155 RESID 32 (K): H 7.510 7.510 7.985 -0.475 RESID 33 (E): N 119.124 119.124 123.152 -4.028 RESID 33 (E): HA 5.280 5.280 4.773 0.507 RESID 33 (E): CA 52.331 52.331 54.704 -2.373 RESID 33 (E): CB 31.709 31.709 33.408 -1.699 RESID 33 (E): H 7.843 7.843 8.249 -0.406 RESID 34 (Q): N 123.230 123.230 117.805 5.425 RESID 34 (Q): HA 4.423 4.423 4.860 -0.437 RESID 34 (Q): CA 52.297 52.297 54.848 -2.551 RESID 34 (Q): CB 30.242 30.242 32.769 -2.526 RESID 34 (Q): H 9.114 9.114 9.063 0.051 RESID 35 (T): N 119.194 119.194 110.871 8.323 RESID 35 (T): HA 5.241 5.241 5.292 -0.051 RESID 35 (T): CA 58.075 58.075 59.575 -1.500 RESID 35 (T): CB 67.936 67.936 71.995 -4.059 RESID 35 (T): H 8.397 8.397 8.154 0.243 RESID 36 (V): N 126.317 126.317 123.110 3.207 RESID 36 (V): HA 4.166 4.166 4.115 0.051 RESID 36 (V): CA 58.296 58.296 61.513 -3.217 RESID 36 (V): CB 31.785 31.785 33.374 -1.589 RESID 36 (V): H 8.976 8.976 8.412 0.564 RESID 37 (N): N 126.536 126.536 126.509 0.027 RESID 37 (N): HA 4.361 4.361 4.471 -0.110 RESID 37 (N): CA 55.094 55.094 55.831 -0.737 RESID 37 (N): CB 35.754 35.754 38.565 -2.811 RESID 37 (N): H 8.974 8.974 8.910 0.064 RESID 38 (T): N 112.460 112.460 112.031 0.429 RESID 38 (T): HA 4.850 4.850 4.765 0.085 RESID 38 (T): CA 58.536 58.536 62.177 -3.641 RESID 38 (T): CB 69.085 69.085 71.574 -2.489 RESID 38 (T): H 7.762 7.762 7.632 0.130 RESID 39 (L): N 126.316 126.316 127.413 -1.097 RESID 39 (L): HA 4.543 4.543 4.656 -0.113 RESID 39 (L): CA 51.785 51.785 53.844 -2.059 RESID 39 (L): CB 42.341 42.341 45.322 -2.981 RESID 39 (L): H 8.572 8.572 9.273 -0.701 RESID 40 (G): N 116.669 116.669 113.244 3.425 RESID 40 (G): CA 42.265 42.265 44.782 -2.517 RESID 40 (G): H 9.303 9.303 8.435 0.868 RESID 41 (S): N 113.384 113.384 116.963 -3.579 RESID 41 (S): HA 3.612 3.612 4.224 -0.612 RESID 41 (S): CA 56.211 56.211 60.562 -4.351 RESID 41 (S): CB 60.482 60.482 62.918 -2.436 RESID 41 (S): H 7.883 7.883 8.407 -0.524 RESID 42 (H): N 120.045 120.045 120.097 -0.052 RESID 42 (H): HA 4.432 4.432 4.278 0.154 RESID 42 (H): CA 55.004 55.004 57.723 -2.719 RESID 42 (H): CB 23.445 23.445 28.285 -4.840 RESID 42 (H): H 7.882 7.882 8.520 -0.638 RESID 43 (D): N 119.308 119.308 120.740 -1.432 RESID 43 (D): HA 5.037 5.037 4.912 0.125 RESID 43 (D): CA 50.078 50.078 53.836 -3.758 RESID 43 (D): CB 40.709 40.709 42.637 -1.928 RESID 43 (D): H 7.906 7.906 8.047 -0.141 RESID 44 (S): N 111.544 111.544 114.441 -2.897 RESID 44 (S): HA 5.617 5.617 5.393 0.224 RESID 44 (S): CA 53.597 53.597 56.727 -3.130 RESID 44 (S): CB 65.207 65.207 66.948 -1.742 RESID 44 (S): H 8.396 8.396 8.380 0.016 RESID 45 (I): N 119.898 119.898 121.348 -1.450 RESID 45 (I): HA 4.510 4.510 4.655 -0.145 RESID 45 (I): CA 57.040 57.040 60.197 -3.157 RESID 45 (I): CB 39.246 39.246 42.550 -3.304 RESID 45 (I): H 8.726 8.726 8.991 -0.265 RESID 46 (D): N 123.866 123.866 126.966 -3.100 RESID 46 (D): HA 5.521 5.521 5.493 0.028 RESID 46 (D): CA 49.373 49.373 52.502 -3.129 RESID 46 (D): CB 40.812 40.812 42.098 -1.286 RESID 46 (D): H 7.891 7.891 8.354 -0.463 RESID 47 (F): N 116.649 116.649 119.006 -2.357 RESID 47 (F): HA 4.773 4.773 4.957 -0.184 RESID 47 (F): CA 53.088 53.088 55.822 -2.734 RESID 47 (F): CB 37.740 37.740 41.861 -4.121 RESID 47 (F): H 8.654 8.654 8.222 0.432 RESID 48 (S): N 114.033 114.033 116.597 -2.564 RESID 48 (S): HA 4.729 4.729 4.305 0.424 RESID 48 (S): CA 49.403 49.403 57.910 -8.507 RESID 48 (S): CB 61.957 61.957 64.166 -2.209 RESID 48 (S): H 8.667 8.667 8.412 0.255 RESID 49 (S): N 119.169 119.169 118.763 0.406 RESID 49 (S): HA 4.357 4.357 4.070 0.287 RESID 49 (S): CA 55.003 55.003 58.250 -3.247 RESID 49 (S): CB 61.708 61.708 63.770 -2.062 RESID 49 (S): H 8.644 8.644 7.988 0.656 RESID 50 (D): N 120.389 120.389 120.927 -0.538 RESID 50 (D): HA 4.445 4.445 4.833 -0.388 RESID 50 (D): CA 52.432 52.432 54.432 -2.000 RESID 50 (D): CB 38.122 38.122 41.042 -2.920 RESID 50 (D): H 8.743 8.743 8.959 -0.216 RESID 51 (A): N 120.149 120.149 122.061 -1.912 RESID 51 (A): HA 4.626 4.626 4.527 0.099 RESID 51 (A): CA 48.702 48.702 51.928 -3.225 RESID 51 (A): CB 19.196 19.196 20.711 -1.515 RESID 51 (A): H 8.178 8.178 7.807 0.371 RESID 52 (G): N 106.575 106.575 107.478 -0.903 RESID 52 (G): CA 42.867 42.867 46.328 -3.461 RESID 52 (G): H 8.465 8.465 8.760 -0.295 RESID 53 (S): N 111.247 111.247 111.168 0.079 RESID 53 (S): HA 4.371 4.371 4.481 -0.110 RESID 53 (S): CA 55.270 55.270 57.196 -1.926 RESID 53 (S): CB 61.515 61.515 65.072 -3.557 RESID 53 (S): H 7.606 7.606 7.346 0.260 RESID 54 (V): N 124.481 124.481 120.595 3.886 RESID 54 (V): HA 4.306 4.306 4.036 0.270 RESID 54 (V): CA 59.775 59.775 61.519 -1.744 RESID 54 (V): CB 29.693 29.693 35.025 -5.332 RESID 54 (V): H 8.587 8.587 8.402 0.185 RESID 55 (Y): N 122.616 122.616 119.183 3.433 RESID 55 (Y): HA 5.181 5.181 5.115 0.066 RESID 55 (Y): CA 53.682 53.682 55.283 -1.601 RESID 55 (Y): CB 36.877 36.877 39.200 -2.323 RESID 55 (Y): H 8.586 8.586 8.303 0.283 RESID 56 (K): N 121.197 121.197 118.704 2.493 RESID 56 (K): HA 4.756 4.756 4.954 -0.198 RESID 56 (K): CA 53.406 53.406 55.231 -1.825 RESID 56 (K): CB 32.473 32.473 36.542 -4.069 RESID 56 (K): H 7.276 7.276 7.691 -0.415 RESID 57 (M): N 122.040 122.040 121.580 0.460 RESID 57 (M): HA 5.440 5.440 5.293 0.147 RESID 57 (M): CA 52.893 52.893 55.985 -3.092 RESID 57 (M): CB 35.646 35.646 37.233 -1.587 RESID 57 (M): H 8.637 8.637 8.875 -0.238 RESID 58 (D): N 125.086 125.086 129.227 -4.141 RESID 58 (D): HA 5.740 5.740 5.102 0.638 RESID 58 (D): CA 50.784 50.784 53.815 -3.031 RESID 58 (D): CB 42.339 42.339 43.215 -0.875 RESID 58 (D): H 9.367 9.367 9.149 0.218 RESID 59 (V): N 120.817 120.817 123.720 -2.903 RESID 59 (V): HA 5.058 5.058 4.613 0.445 RESID 59 (V): CA 58.103 58.103 61.296 -3.193 RESID 59 (V): CB 33.782 33.782 33.748 0.034 RESID 59 (V): H 8.890 8.890 8.622 0.268 RESID 60 (T): N 120.028 120.028 120.048 -0.020 RESID 60 (T): HA 5.125 5.125 4.959 0.166 RESID 60 (T): CA 56.923 56.923 60.976 -4.053 RESID 60 (T): CB 68.946 68.946 69.537 -0.591 RESID 60 (T): H 8.578 8.578 8.145 0.433 RESID 61 (G): N 108.812 108.812 114.041 -5.229 RESID 61 (G): CA 43.194 43.194 43.469 -0.275 RESID 61 (G): H 7.330 7.330 7.846 -0.516 RESID 62 (T): N 111.342 111.342 114.690 -3.348 RESID 62 (T): HA 5.333 5.333 5.152 0.181 RESID 62 (T): CA 57.514 57.514 60.484 -2.970 RESID 62 (T): CB 69.348 69.348 71.958 -2.610 RESID 62 (T): H 8.013 8.013 7.793 0.220 RESID 63 (T): N 115.003 115.003 114.694 0.309 RESID 63 (T): HA 4.751 4.751 4.179 0.572 RESID 63 (T): CA 58.700 58.700 60.614 -1.914 RESID 63 (T): CB 68.654 68.654 70.199 -1.545 RESID 63 (T): H 9.432 9.432 8.502 0.930 RESID 64 (Q): N 120.671 120.671 120.430 0.241 RESID 64 (Q): HA 3.842 3.842 3.929 -0.087 RESID 64 (Q): CA 56.272 56.272 59.287 -3.015 RESID 64 (Q): CB 26.086 26.086 28.571 -2.485 RESID 64 (Q): H 8.037 8.037 8.435 -0.398 RESID 65 (S): N 110.096 110.096 112.841 -2.745 RESID 65 (S): HA 4.351 4.351 4.290 0.061 RESID 65 (S): CA 55.577 55.577 59.285 -3.708 RESID 65 (S): CB 60.350 60.350 63.533 -3.183 RESID 65 (S): H 7.670 7.670 7.726 -0.056 RESID 66 (G): N 109.466 109.466 109.360 0.106 RESID 66 (G): CA 42.650 42.650 44.670 -2.020 RESID 66 (G): H 7.810 7.810 7.481 0.329 RESID 67 (E): N 121.149 121.149 122.212 -1.063 RESID 67 (E): HA 4.303 4.303 4.234 0.069 RESID 67 (E): CA 53.919 53.919 55.952 -2.033 RESID 67 (E): CB 27.030 27.030 30.262 -3.232 RESID 67 (E): H 7.518 7.518 8.185 -0.667 RESID 68 (K): N 124.553 124.553 128.132 -3.579 RESID 68 (K): HA 4.886 4.886 4.696 0.190 RESID 68 (K): CA 53.002 53.002 56.005 -3.003 RESID 68 (K): CB 31.499 31.499 33.694 -2.195 RESID 68 (K): H 8.631 8.631 8.511 0.120 RESID 69 (F): N 119.363 119.363 123.270 -3.907 RESID 69 (F): HA 5.162 5.162 5.042 0.120 RESID 69 (F): CA 52.610 52.610 55.424 -2.814 RESID 69 (F): CB 39.531 39.531 40.989 -1.458 RESID 69 (F): H 8.180 8.180 8.450 -0.270 RESID 70 (T): N 113.468 113.468 111.725 1.743 RESID 70 (T): HA 5.331 5.331 4.986 0.345 RESID 70 (T): CA 57.694 57.694 59.925 -2.231 RESID 70 (T): CB 69.969 69.969 72.479 -2.510 RESID 70 (T): H 8.623 8.623 8.426 0.197 RESID 71 (G): N 110.469 110.469 109.275 1.194 RESID 71 (G): CA 42.758 42.758 44.352 -1.594 RESID 71 (G): H 8.955 8.955 7.919 1.036 RESID 72 (H): N 121.565 121.565 118.221 3.344 RESID 72 (H): HA 5.286 5.286 4.403 0.883 RESID 72 (H): CA 51.920 51.920 56.217 -4.297 RESID 72 (H): CB 28.409 28.409 26.511 1.898 RESID 72 (H): H 8.162 8.162 7.702 0.460 RESID 73 (F): N 122.114 122.114 121.227 0.887 RESID 73 (F): HA 4.994 4.994 4.987 0.007 RESID 73 (F): CA 54.002 54.002 56.978 -2.976 RESID 73 (F): CB 40.278 40.278 42.732 -2.454 RESID 73 (F): H 9.117 9.117 8.620 0.497 RESID 74 (K): N 122.834 122.834 119.090 3.744 RESID 74 (K): HA 4.876 4.876 4.906 -0.030 RESID 74 (K): CA 52.801 52.801 55.449 -2.648 RESID 74 (K): CB 32.741 32.741 36.204 -3.463 RESID 74 (K): H 8.889 8.889 8.513 0.376 RESID 75 (G): N 109.821 109.821 108.382 1.439 RESID 75 (G): CA 44.235 44.235 45.744 -1.509 RESID 75 (G): H 8.418 8.418 8.327 0.091 RESID 76 (L): N 119.557 119.557 119.021 0.536 RESID 76 (L): HA 4.340 4.340 4.624 -0.284 RESID 76 (L): CA 52.374 52.374 54.329 -1.955 RESID 76 (L): CB 39.659 39.659 43.215 -3.556 RESID 76 (L): H 7.893 7.893 7.687 0.206 RESID 77 (V): N 118.411 118.411 115.998 2.413 RESID 77 (V): HA 4.393 4.393 4.397 -0.004 RESID 77 (V): CA 58.445 58.445 60.711 -2.266 RESID 77 (V): CB 32.212 32.212 34.902 -2.690 RESID 77 (V): H 8.583 8.583 8.148 0.435 RESID 78 (G): N 111.284 111.284 109.694 1.590 RESID 78 (G): CA 41.998 41.998 44.548 -2.550 RESID 78 (G): H 8.218 8.218 8.193 0.025 RESID 79 (K): N 120.895 120.895 121.751 -0.856 RESID 79 (K): HA 4.277 4.277 4.479 -0.202 RESID 79 (K): CA 54.451 54.451 55.312 -0.861 RESID 79 (K): CB 30.277 30.277 32.435 -2.159 RESID 79 (K): H 8.347 8.347 8.611 -0.264 RESID 80 (D): N 119.681 119.681 115.179 4.502 RESID 80 (D): HA 4.807 4.807 5.153 -0.346 RESID 80 (D): CA 51.234 51.234 53.108 -1.874 RESID 80 (D): CB 39.024 39.024 43.558 -4.534 RESID 80 (D): H 7.993 7.993 7.588 0.405 RESID 81 (T): N 118.659 118.659 112.617 6.042 RESID 81 (T): HA 4.076 4.076 4.618 -0.542 RESID 81 (T): CA 60.371 60.371 61.434 -1.063 RESID 81 (T): CB 67.694 67.694 71.274 -3.580 RESID 81 (T): H 8.002 8.002 7.739 0.263 RESID 82 (R): N 127.944 127.944 118.557 9.387 RESID 82 (R): HA 4.597 4.597 5.025 -0.428 RESID 82 (R): CA 52.171 52.171 55.078 -2.907 RESID 82 (R): CB 29.608 29.608 32.683 -3.075 RESID 82 (R): H 8.183 8.183 8.231 -0.048 RESID 83 (V): N 121.617 121.617 118.613 3.004 RESID 83 (V): HA 4.064 4.064 4.354 -0.290 RESID 83 (V): CA 57.675 57.675 60.853 -3.178 RESID 83 (V): CB 30.315 30.315 34.964 -4.649 RESID 83 (V): H 8.639 8.639 8.193 0.446 RESID 84 (F): N 124.702 124.702 126.884 -2.182 RESID 84 (F): HA 4.967 4.967 4.761 0.206 RESID 84 (F): CA 53.799 53.799 54.948 -1.149 RESID 84 (F): CB 38.688 38.688 39.071 -0.383 RESID 84 (F): H 9.198 9.198 8.823 0.375 RESID 85 (I): N 123.027 123.027 124.001 -0.974 RESID 85 (I): HA 4.447 4.447 4.323 0.124 RESID 85 (I): CA 57.913 57.913 61.240 -3.327 RESID 85 (I): CB 35.870 35.870 37.937 -2.067 RESID 85 (I): H 8.650 8.650 8.121 0.529 RESID 86 (E): N 124.137 124.137 124.823 -0.686 RESID 86 (E): HA 4.575 4.575 4.992 -0.417 RESID 86 (E): CA 51.531 51.531 54.482 -2.951 RESID 86 (E): CB 31.527 31.527 32.957 -1.430 RESID 86 (E): H 8.754 8.754 8.038 0.716 RESID 87 (L): N 120.087 120.087 118.793 1.294 RESID 87 (L): HA 4.861 4.861 5.280 -0.419 RESID 87 (L): CA 51.130 51.130 53.604 -2.474 RESID 87 (L): CB 41.260 41.260 44.352 -3.091 RESID 87 (L): H 8.394 8.394 8.349 0.045 RESID 88 (D): N 123.072 123.072 118.799 4.273 RESID 88 (D): HA 4.659 4.659 4.818 -0.159 RESID 88 (D): CA 49.219 49.219 52.919 -3.700 RESID 88 (D): CB 39.107 39.107 43.381 -4.274 RESID 88 (D): H 8.770 8.770 8.531 0.239 RESID 89 (E): N 117.437 117.437 117.557 -0.120 RESID 89 (E): HA 4.076 4.076 3.994 0.082 RESID 89 (E): CA 55.988 55.988 59.418 -3.430 RESID 89 (E): CB 26.162 26.162 28.564 -2.402 RESID 89 (E): H 9.033 9.033 8.829 0.204 RESID 90 (N): N 118.824 118.824 119.673 -0.849 RESID 90 (N): HA 4.786 4.786 4.836 -0.050 RESID 90 (N): CA 50.170 50.170 52.828 -2.658 RESID 90 (N): CB 36.696 36.696 39.721 -3.025 RESID 90 (N): H 8.351 8.351 8.176 0.175 RESID 91 (A): N 118.167 118.167 121.714 -3.547 RESID 91 (A): HA 3.752 3.752 3.773 -0.021 RESID 91 (A): CA 51.255 51.255 53.154 -1.899 RESID 91 (A): CB 13.918 13.918 17.817 -3.899 RESID 91 (A): H 8.284 8.284 7.976 0.308 RESID 92 (D): N 118.574 118.574 118.671 -0.097 RESID 92 (D): HA 4.932 4.932 4.723 0.209 RESID 92 (D): CA 50.816 50.816 55.331 -4.515 RESID 92 (D): CB 39.170 39.170 42.962 -3.792 RESID 92 (D): H 8.215 8.215 8.075 0.140 RESID 93 (V): N 121.604 121.604 123.309 -1.705 RESID 93 (V): HA 4.069 4.069 4.293 -0.224 RESID 93 (V): CA 60.454 60.454 62.608 -2.155 RESID 93 (V): CB 28.988 28.988 31.227 -2.239 RESID 93 (V): H 8.440 8.440 8.579 -0.139 RESID 94 (Q): N 125.344 125.344 126.056 -0.712 RESID 94 (Q): HA 4.761 4.761 4.588 0.173 RESID 94 (Q): CA 50.314 50.314 54.039 -3.725 RESID 94 (Q): CB 29.399 29.399 30.100 -0.701 RESID 94 (Q): H 8.958 8.958 7.846 1.112 RESID 95 (V): N 119.370 119.370 118.643 0.727 RESID 95 (V): HA 5.061 5.061 4.570 0.491 RESID 95 (V): CA 57.280 57.280 61.932 -4.652 RESID 95 (V): CB 30.926 30.926 34.496 -3.570 RESID 95 (V): H 8.420 8.420 8.434 -0.014 RESID 96 (F): N 126.219 126.219 128.027 -1.808 RESID 96 (F): HA 5.032 5.032 5.088 -0.056 RESID 96 (F): CA 53.890 53.890 57.045 -3.155 RESID 96 (F): CB 40.503 40.503 43.789 -3.286 RESID 96 (F): H 9.314 9.314 8.746 0.568 RESID 97 (I): N 123.424 123.424 116.088 7.336 RESID 97 (I): HA 4.814 4.814 3.950 0.864 RESID 97 (I): CA 55.066 55.066 56.966 -1.900 RESID 97 (I): CB 37.277 37.277 40.266 -2.989 RESID 97 (I): H 7.613 7.613 6.489 1.124 RESID 98 (P): HA 4.270 4.270 4.345 -0.075 RESID 98 (P): CA 59.998 59.998 62.933 -2.935 RESID 98 (P): CB 29.657 29.657 31.543 -1.886 RESID 99 (Q): N 121.028 121.028 122.806 -1.778 RESID 99 (Q): HA 4.455 4.455 4.551 -0.096 RESID 99 (Q): CA 52.620 52.620 54.464 -1.844 RESID 99 (Q): CB 28.443 28.443 32.451 -4.008 RESID 99 (Q): H 8.507 8.507 8.146 0.361 RESID 100 (G): N 110.029 110.029 110.266 -0.237 RESID 100 (G): CA 42.628 42.628 45.555 -2.927 RESID 100 (G): H 8.356 8.356 8.652 -0.296 RESID 101 (E): N 120.385 120.385 121.034 -0.649 RESID 101 (E): HA 4.291 4.291 4.632 -0.341 RESID 101 (E): CA 53.751 53.751 55.797 -2.046 RESID 101 (E): CB 27.830 27.830 30.654 -2.824 RESID 101 (E): H 8.378 8.378 8.639 -0.261 RESID 102 (I): N 120.838 120.838 119.769 1.069 RESID 102 (I): HA 4.166 4.166 4.074 0.092 RESID 102 (I): CA 58.368 58.368 61.212 -2.844 RESID 102 (I): CB 36.713 36.713 35.563 1.150 RESID 102 (I): H 8.168 8.168 7.799 0.369 N HA C CA CB H RESID 3 (Q): -3.341 -0.015 ----- ----- -2.924 -0.032 RESID 4 (D): 1.720 -0.269 ----- -2.404 -2.194 -0.343 RESID 5 (G): 0.572 ----- ----- -1.373 ----- 0.421 RESID 6 (K): 0.731 0.095 ----- -3.186 0.116 -0.539 RESID 7 (E): 3.363 -0.236 ----- -2.825 -2.980 0.156 RESID 8 (T): 3.590 -0.157 ----- -2.063 -3.294 0.463 RESID 9 (T): 0.140 0.183 ----- -2.985 -1.932 0.139 RESID 10 (T): 1.765 0.017 ----- -2.165 -2.755 -0.021 RESID 11 (I): 6.154 -0.647 ----- -1.441 -5.223 0.019 RESID 12 (R): 3.617 0.039 ----- -3.519 -3.642 0.059 RESID 13 (L): 3.010 0.188 ----- -3.318 -3.298 -0.295 RESID 14 (I): 1.962 -0.377 ----- -1.936 -1.250 0.544 RESID 15 (N): -2.663 0.243 ----- -3.631 -3.420 -0.129 RESID 16 (Q): 1.740 0.890 ----- -2.364 -0.405 1.134 RESID 17 (T): -0.311 0.073 ----- -1.502 -2.812 0.368 RESID 18 (Y): -5.401 -0.342 ----- 0.328 -2.810 -1.189 RESID 19 (F): 4.535 0.142 ----- -2.448 -1.884 1.304 RESID 20 (N): -0.699 -0.339 ----- -0.442 -4.378 0.154 RESID 21 (V): -0.288 0.061 ----- -2.325 -3.614 -0.355 RESID 22 (K): -1.068 0.237 ----- -4.426 0.729 0.817 RESID 23 (N): 1.560 -0.566 ----- -1.937 -4.425 0.411 RESID 24 (I): -3.484 0.358 ----- -3.132 -2.161 0.732 RESID 25 (K): 0.294 0.363 ----- -4.022 -1.743 1.059 RESID 26 (V): 2.461 0.400 ----- -3.478 -3.523 -0.086 RESID 27 (T): -1.803 0.429 ----- -5.032 -3.027 0.653 RESID 28 (W): -1.873 -0.051 ----- -1.800 -1.345 0.893 RESID 29 (N): -1.042 -1.340 ----- -1.610 -7.523 0.627 RESID 30 (D): -2.443 -0.039 ----- -3.958 -2.698 0.375 RESID 31 (G): -3.298 ----- ----- -1.363 ----- -0.362 RESID 32 (K): -1.589 -0.294 ----- -2.629 -4.155 -0.475 RESID 33 (E): -4.028 0.507 ----- -2.373 -1.699 -0.406 RESID 34 (Q): 5.425 -0.437 ----- -2.551 -2.526 0.051 RESID 35 (T): 8.323 -0.051 ----- -1.500 -4.059 0.243 RESID 36 (V): 3.207 0.051 ----- -3.217 -1.589 0.564 RESID 37 (N): 0.027 -0.110 ----- -0.737 -2.811 0.064 RESID 38 (T): 0.429 0.085 ----- -3.641 -2.489 0.130 RESID 39 (L): -1.097 -0.113 ----- -2.059 -2.981 -0.701 RESID 40 (G): 3.425 ----- ----- -2.517 ----- 0.868 RESID 41 (S): -3.579 -0.612 ----- -4.351 -2.436 -0.524 RESID 42 (H): -0.052 0.154 ----- -2.719 -4.840 -0.638 RESID 43 (D): -1.432 0.125 ----- -3.758 -1.928 -0.141 RESID 44 (S): -2.897 0.224 ----- -3.130 -1.742 0.016 RESID 45 (I): -1.450 -0.145 ----- -3.157 -3.304 -0.265 RESID 46 (D): -3.100 0.028 ----- -3.129 -1.286 -0.463 RESID 47 (F): -2.357 -0.184 ----- -2.734 -4.121 0.432 RESID 48 (S): -2.564 0.424 ----- -8.507 -2.209 0.255 RESID 49 (S): 0.406 0.287 ----- -3.247 -2.062 0.656 RESID 50 (D): -0.538 -0.388 ----- -2.000 -2.920 -0.216 RESID 51 (A): -1.912 0.099 ----- -3.225 -1.515 0.371 RESID 52 (G): -0.903 ----- ----- -3.461 ----- -0.295 RESID 53 (S): 0.079 -0.110 ----- -1.926 -3.557 0.260 RESID 54 (V): 3.886 0.270 ----- -1.744 -5.332 0.185 RESID 55 (Y): 3.433 0.066 ----- -1.601 -2.323 0.283 RESID 56 (K): 2.493 -0.198 ----- -1.825 -4.069 -0.415 RESID 57 (M): 0.460 0.147 ----- -3.092 -1.587 -0.238 RESID 58 (D): -4.141 0.638 ----- -3.031 -0.875 0.218 RESID 59 (V): -2.903 0.445 ----- -3.193 0.034 0.268 RESID 60 (T): -0.020 0.166 ----- -4.053 -0.591 0.433 RESID 61 (G): -5.229 ----- ----- -0.275 ----- -0.516 RESID 62 (T): -3.348 0.181 ----- -2.970 -2.610 0.220 RESID 63 (T): 0.309 0.572 ----- -1.914 -1.545 0.930 RESID 64 (Q): 0.241 -0.087 ----- -3.015 -2.485 -0.398 RESID 65 (S): -2.745 0.061 ----- -3.708 -3.183 -0.056 RESID 66 (G): 0.106 ----- ----- -2.020 ----- 0.329 RESID 67 (E): -1.063 0.069 ----- -2.033 -3.232 -0.667 RESID 68 (K): -3.579 0.190 ----- -3.003 -2.195 0.120 RESID 69 (F): -3.907 0.120 ----- -2.814 -1.458 -0.270 RESID 70 (T): 1.743 0.345 ----- -2.231 -2.510 0.197 RESID 71 (G): 1.194 ----- ----- -1.594 ----- 1.036 RESID 72 (H): 3.344 0.883 ----- -4.297 1.898 0.460 RESID 73 (F): 0.887 0.007 ----- -2.976 -2.454 0.497 RESID 74 (K): 3.744 -0.030 ----- -2.648 -3.463 0.376 RESID 75 (G): 1.439 ----- ----- -1.509 ----- 0.091 RESID 76 (L): 0.536 -0.284 ----- -1.955 -3.556 0.206 RESID 77 (V): 2.413 -0.004 ----- -2.266 -2.690 0.435 RESID 78 (G): 1.590 ----- ----- -2.550 ----- 0.025 RESID 79 (K): -0.856 -0.202 ----- -0.861 -2.159 -0.264 RESID 80 (D): 4.502 -0.346 ----- -1.874 -4.534 0.405 RESID 81 (T): 6.042 -0.542 ----- -1.063 -3.580 0.263 RESID 82 (R): 9.387 -0.428 ----- -2.907 -3.075 -0.048 RESID 83 (V): 3.004 -0.290 ----- -3.178 -4.649 0.446 RESID 84 (F): -2.182 0.206 ----- -1.149 -0.383 0.375 RESID 85 (I): -0.974 0.124 ----- -3.327 -2.067 0.529 RESID 86 (E): -0.686 -0.417 ----- -2.951 -1.430 0.716 RESID 87 (L): 1.294 -0.419 ----- -2.474 -3.091 0.045 RESID 88 (D): 4.273 -0.159 ----- -3.700 -4.274 0.239 RESID 89 (E): -0.120 0.082 ----- -3.430 -2.402 0.204 RESID 90 (N): -0.849 -0.050 ----- -2.658 -3.025 0.175 RESID 91 (A): -3.547 -0.021 ----- -1.899 -3.899 0.308 RESID 92 (D): -0.097 0.209 ----- -4.515 -3.792 0.140 RESID 93 (V): -1.705 -0.224 ----- -2.155 -2.239 -0.139 RESID 94 (Q): -0.712 0.173 ----- -3.725 -0.701 1.112 RESID 95 (V): 0.727 0.491 ----- -4.652 -3.570 -0.014 RESID 96 (F): -1.808 -0.056 ----- -3.155 -3.286 0.568 RESID 97 (I): 7.336 0.864 ----- -1.900 -2.989 1.124 RESID 98 (P): ----- -0.075 ----- -2.935 -1.886 ----- RESID 99 (Q): -1.778 -0.096 ----- -1.844 -4.008 0.361 RESID 100 (G): -0.237 ----- ----- -2.927 ----- -0.296 RESID 101 (E): -0.649 -0.341 ----- -2.046 -2.824 -0.261 RESID 102 (I): 1.069 0.092 ----- -2.844 1.150 0.369 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 99 Average Difference: -0.259 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 91 Average Difference: -0.007 +/- 0.349 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: 2.885 ppm Count: 100 Average Difference: 2.646 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 2.994 ppm Count: 91 Average Difference: 2.629 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 99 Average Difference: -0.170 +/- 0.463 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.611 -0.380 RESID 2 (A): CA 50.533 50.533 51.958 -1.425 RESID 2 (A): CB 16.644 16.644 19.909 -3.265 RESID 3 (Q): N 118.180 118.180 119.870 -1.690 RESID 3 (Q): HA 4.268 4.268 4.291 -0.023 RESID 3 (Q): CB 26.439 26.439 29.333 -2.894 RESID 3 (Q): H 8.579 8.579 8.470 0.109 RESID 4 (D): N 120.328 120.328 118.874 1.454 RESID 4 (D): HA 4.497 4.497 4.775 -0.278 RESID 4 (D): CA 51.765 51.765 54.348 -2.583 RESID 4 (D): CB 38.522 38.522 41.045 -2.523 RESID 4 (D): H 8.061 8.061 8.072 -0.011 RESID 5 (G): N 109.114 109.114 110.650 -1.536 RESID 5 (G): CA 43.030 43.030 45.419 -2.389 RESID 5 (G): H 8.322 8.322 8.115 0.207 RESID 6 (K): N 120.397 120.397 122.613 -2.216 RESID 6 (K): HA 4.297 4.297 4.241 0.056 RESID 6 (K): CA 53.319 53.319 56.670 -3.351 RESID 6 (K): CB 30.441 30.441 31.263 -0.822 RESID 6 (K): H 8.030 8.030 8.482 -0.452 RESID 7 (E): N 122.113 122.113 120.301 1.812 RESID 7 (E): HA 4.295 4.295 4.454 -0.159 RESID 7 (E): CA 53.287 53.287 55.714 -2.427 RESID 7 (E): CB 27.757 27.757 30.611 -2.854 RESID 7 (E): H 8.464 8.464 8.246 0.218 RESID 8 (T): N 114.459 114.459 112.210 2.249 RESID 8 (T): HA 4.543 4.543 4.825 -0.282 RESID 8 (T): CA 57.966 57.966 59.705 -1.739 RESID 8 (T): CB 68.123 68.123 70.656 -2.533 RESID 8 (T): H 7.984 7.984 7.652 0.332 RESID 9 (T): N 116.229 116.229 113.214 3.015 RESID 9 (T): HA 4.584 4.584 5.029 -0.445 RESID 9 (T): CA 58.575 58.575 60.306 -1.731 RESID 9 (T): CB 67.866 67.866 70.702 -2.836 RESID 9 (T): H 8.140 8.140 8.124 0.016 RESID 10 (T): N 118.509 118.509 115.819 2.690 RESID 10 (T): HA 4.563 4.563 4.584 -0.021 RESID 10 (T): CA 59.364 59.364 61.855 -2.490 RESID 10 (T): CB 68.411 68.411 71.681 -3.270 RESID 10 (T): H 8.544 8.544 8.292 0.252 RESID 11 (I): N 126.772 126.772 122.734 4.038 RESID 11 (I): HA 4.025 4.025 4.642 -0.617 RESID 11 (I): CA 57.323 57.323 59.203 -1.880 RESID 11 (I): CB 36.340 36.340 41.839 -5.499 RESID 11 (I): H 8.595 8.595 8.448 0.147 RESID 12 (R): N 125.922 125.922 123.464 2.458 RESID 12 (R): HA 4.993 4.993 4.905 0.088 RESID 12 (R): CA 50.890 50.890 54.290 -3.400 RESID 12 (R): CB 30.964 30.964 34.598 -3.634 RESID 12 (R): H 8.031 8.031 8.201 -0.170 RESID 13 (L): N 126.771 126.771 125.266 1.505 RESID 13 (L): HA 4.943 4.943 4.661 0.282 RESID 13 (L): CA 50.626 50.626 54.077 -3.451 RESID 13 (L): CB 42.033 42.033 44.572 -2.539 RESID 13 (L): H 8.828 8.828 9.093 -0.265 RESID 14 (I): N 123.438 123.438 121.947 1.491 RESID 14 (I): HA 4.177 4.177 4.558 -0.381 RESID 14 (I): CA 58.514 58.514 60.288 -1.774 RESID 14 (I): CB 38.667 38.667 39.832 -1.165 RESID 14 (I): H 8.847 8.847 8.548 0.299 RESID 15 (N): N 123.130 123.130 125.654 -2.524 RESID 15 (N): HA 4.880 4.880 4.746 0.134 RESID 15 (N): CA 48.668 48.668 51.985 -3.317 RESID 15 (N): CB 34.821 34.821 38.240 -3.419 RESID 15 (N): H 8.446 8.446 8.659 -0.213 RESID 16 (Q): N 125.061 125.061 123.583 1.478 RESID 16 (Q): HA 4.531 4.531 4.256 0.275 RESID 16 (Q): CA 52.160 52.160 54.688 -2.528 RESID 16 (Q): CB 26.904 26.904 27.398 -0.494 RESID 16 (Q): H 9.063 9.063 7.868 1.195 RESID 17 (T): N 110.936 110.936 112.347 -1.411 RESID 17 (T): HA 4.415 4.415 4.446 -0.031 RESID 17 (T): CA 58.240 58.240 59.567 -1.327 RESID 17 (T): CB 67.913 67.913 70.440 -2.527 RESID 17 (T): H 7.765 7.765 7.326 0.439 RESID 18 (Y): N 112.380 112.380 117.766 -5.386 RESID 18 (Y): HA 4.355 4.355 4.633 -0.278 RESID 18 (Y): CA 54.029 54.029 55.053 -1.024 RESID 18 (Y): CB 34.567 34.567 37.993 -3.426 RESID 18 (Y): H 6.950 6.950 8.376 -1.426 RESID 19 (F): N 119.710 119.710 115.975 3.735 RESID 19 (F): HA 4.996 4.996 4.707 0.289 RESID 19 (F): CA 52.010 52.010 54.188 -2.178 RESID 19 (F): CB 38.471 38.471 39.896 -1.425 RESID 19 (F): H 8.014 8.014 6.571 1.443 RESID 20 (N): N 117.921 117.921 117.974 -0.053 RESID 20 (N): HA 4.689 4.689 5.072 -0.383 RESID 20 (N): CA 52.037 52.037 52.497 -0.460 RESID 20 (N): CB 36.306 36.306 40.711 -4.405 RESID 20 (N): H 8.724 8.724 8.491 0.233 RESID 21 (V): N 115.311 115.311 114.833 0.478 RESID 21 (V): HA 4.884 4.884 4.903 -0.019 RESID 21 (V): CA 57.501 57.501 59.920 -2.419 RESID 21 (V): CB 31.845 31.845 35.925 -4.080 RESID 21 (V): H 8.186 8.186 8.645 -0.459 RESID 22 (K): N 119.772 119.772 120.786 -1.014 RESID 22 (K): HA 5.002 5.002 4.780 0.222 RESID 22 (K): CA 51.533 51.533 55.812 -4.279 RESID 22 (K): CB 34.265 34.265 33.623 0.642 RESID 22 (K): H 9.331 9.331 8.535 0.796 RESID 23 (N): N 116.781 116.781 114.942 1.839 RESID 23 (N): HA 4.203 4.203 4.769 -0.566 RESID 23 (N): CA 50.933 50.933 52.760 -1.827 RESID 23 (N): CB 34.520 34.520 38.954 -4.434 RESID 23 (N): H 8.573 8.573 8.123 0.450 RESID 24 (I): N 118.303 118.303 122.700 -4.397 RESID 24 (I): HA 4.744 4.744 4.442 0.302 RESID 24 (I): CA 57.544 57.544 61.149 -3.605 RESID 24 (I): CB 36.236 36.236 37.818 -1.581 RESID 24 (I): H 8.329 8.329 7.631 0.698 RESID 25 (K): N 129.189 129.189 127.996 1.193 RESID 25 (K): HA 4.886 4.886 4.698 0.188 RESID 25 (K): CA 52.761 52.761 55.720 -2.959 RESID 25 (K): CB 31.647 31.647 33.505 -1.857 RESID 25 (K): H 9.102 9.102 8.876 0.226 RESID 26 (V): N 129.283 129.283 126.308 2.975 RESID 26 (V): HA 4.966 4.966 4.561 0.405 RESID 26 (V): CA 58.099 58.099 62.206 -4.107 RESID 26 (V): CB 31.370 31.370 33.608 -2.239 RESID 26 (V): H 9.057 9.057 9.006 0.051 RESID 27 (T): N 120.185 120.185 122.447 -2.262 RESID 27 (T): HA 5.542 5.542 5.272 0.270 RESID 27 (T): CA 56.977 56.977 61.579 -4.602 RESID 27 (T): CB 68.220 68.220 71.042 -2.822 RESID 27 (T): H 9.177 9.177 9.281 -0.104 RESID 28 (W): N 123.046 123.046 124.990 -1.944 RESID 28 (W): HA 5.390 5.390 5.448 -0.058 RESID 28 (W): CA 53.617 53.617 55.270 -1.653 RESID 28 (W): CB 29.962 29.962 30.840 -0.878 RESID 28 (W): H 8.787 8.787 8.416 0.371 RESID 29 (N): N 116.792 116.792 116.864 -0.072 RESID 29 (N): HA 3.416 3.416 4.681 -1.265 RESID 29 (N): CA 51.265 51.265 52.750 -1.485 RESID 29 (N): CB 34.179 34.179 41.468 -7.289 RESID 29 (N): H 8.193 8.193 7.573 0.620 RESID 30 (D): N 118.710 118.710 121.661 -2.951 RESID 30 (D): HA 4.517 4.517 4.607 -0.090 RESID 30 (D): CA 51.462 51.462 55.521 -4.059 RESID 30 (D): CB 36.498 36.498 39.480 -2.982 RESID 30 (D): H 8.937 8.937 8.677 0.260 RESID 31 (G): N 106.542 106.542 114.203 -7.661 RESID 31 (G): CA 43.466 43.466 44.764 -1.298 RESID 31 (G): H 7.594 7.594 7.945 -0.351 RESID 32 (K): N 121.904 121.904 124.726 -2.822 RESID 32 (K): HA 3.889 3.889 4.007 -0.118 RESID 32 (K): CA 52.825 52.825 55.885 -3.060 RESID 32 (K): CB 28.130 28.130 32.533 -4.404 RESID 32 (K): H 7.510 7.510 8.027 -0.517 RESID 33 (E): N 119.124 119.124 122.097 -2.973 RESID 33 (E): HA 5.280 5.280 5.119 0.161 RESID 33 (E): CA 52.331 52.331 53.904 -1.573 RESID 33 (E): CB 31.709 31.709 33.062 -1.353 RESID 33 (E): H 7.843 7.843 7.958 -0.115 RESID 34 (Q): N 123.230 123.230 116.098 7.132 RESID 34 (Q): HA 4.423 4.423 4.760 -0.337 RESID 34 (Q): CA 52.297 52.297 54.788 -2.491 RESID 34 (Q): CB 30.242 30.242 32.059 -1.817 RESID 34 (Q): H 9.114 9.114 8.721 0.393 RESID 35 (T): N 119.194 119.194 111.699 7.495 RESID 35 (T): HA 5.241 5.241 5.326 -0.085 RESID 35 (T): CA 58.075 58.075 60.092 -2.017 RESID 35 (T): CB 67.936 67.936 71.812 -3.876 RESID 35 (T): H 8.397 8.397 8.137 0.260 RESID 36 (V): N 126.317 126.317 123.935 2.382 RESID 36 (V): HA 4.166 4.166 4.001 0.165 RESID 36 (V): CA 58.296 58.296 61.653 -3.357 RESID 36 (V): CB 31.785 31.785 32.679 -0.894 RESID 36 (V): H 8.976 8.976 8.746 0.230 RESID 37 (N): N 126.536 126.536 125.886 0.650 RESID 37 (N): HA 4.361 4.361 4.509 -0.148 RESID 37 (N): CA 55.094 55.094 55.835 -0.741 RESID 37 (N): CB 35.754 35.754 38.657 -2.903 RESID 37 (N): H 8.974 8.974 8.821 0.153 RESID 38 (T): N 112.460 112.460 113.266 -0.806 RESID 38 (T): HA 4.850 4.850 4.742 0.108 RESID 38 (T): CA 58.536 58.536 62.068 -3.531 RESID 38 (T): CB 69.085 69.085 70.877 -1.792 RESID 38 (T): H 7.762 7.762 7.700 0.062 RESID 39 (L): N 126.316 126.316 129.422 -3.106 RESID 39 (L): HA 4.543 4.543 4.702 -0.159 RESID 39 (L): CA 51.785 51.785 52.886 -1.101 RESID 39 (L): CB 42.341 42.341 44.285 -1.944 RESID 39 (L): H 8.572 8.572 8.955 -0.383 RESID 40 (G): N 116.669 116.669 113.310 3.359 RESID 40 (G): CA 42.265 42.265 44.781 -2.516 RESID 40 (G): H 9.303 9.303 8.353 0.950 RESID 41 (S): N 113.384 113.384 116.730 -3.346 RESID 41 (S): HA 3.612 3.612 4.270 -0.658 RESID 41 (S): CA 56.211 56.211 59.867 -3.656 RESID 41 (S): CB 60.482 60.482 62.624 -2.142 RESID 41 (S): H 7.883 7.883 8.290 -0.407 RESID 42 (H): N 120.045 120.045 119.967 0.078 RESID 42 (H): HA 4.432 4.432 4.233 0.199 RESID 42 (H): CA 55.004 55.004 56.773 -1.768 RESID 42 (H): CB 23.445 23.445 28.427 -4.982 RESID 42 (H): H 7.882 7.882 8.707 -0.825 RESID 43 (D): N 119.308 119.308 119.770 -0.462 RESID 43 (D): HA 5.037 5.037 4.848 0.189 RESID 43 (D): CA 50.078 50.078 53.691 -3.613 RESID 43 (D): CB 40.709 40.709 43.114 -2.405 RESID 43 (D): H 7.906 7.906 7.929 -0.023 RESID 44 (S): N 111.544 111.544 113.554 -2.010 RESID 44 (S): HA 5.617 5.617 5.428 0.189 RESID 44 (S): CA 53.597 53.597 57.140 -3.543 RESID 44 (S): CB 65.207 65.207 66.316 -1.109 RESID 44 (S): H 8.396 8.396 8.255 0.141 RESID 45 (I): N 119.898 119.898 120.934 -1.036 RESID 45 (I): HA 4.510 4.510 4.756 -0.246 RESID 45 (I): CA 57.040 57.040 60.370 -3.330 RESID 45 (I): CB 39.246 39.246 42.229 -2.983 RESID 45 (I): H 8.726 8.726 8.616 0.110 RESID 46 (D): N 123.866 123.866 126.137 -2.271 RESID 46 (D): HA 5.521 5.521 5.486 0.035 RESID 46 (D): CA 49.373 49.373 52.710 -3.337 RESID 46 (D): CB 40.812 40.812 42.980 -2.168 RESID 46 (D): H 7.891 7.891 8.359 -0.468 RESID 47 (F): N 116.649 116.649 116.815 -0.166 RESID 47 (F): HA 4.773 4.773 4.827 -0.054 RESID 47 (F): CA 53.088 53.088 55.732 -2.644 RESID 47 (F): CB 37.740 37.740 41.020 -3.280 RESID 47 (F): H 8.654 8.654 8.304 0.350 RESID 48 (S): N 114.033 114.033 117.126 -3.093 RESID 48 (S): HA 4.729 4.729 4.554 0.175 RESID 48 (S): CA 49.403 49.403 58.990 -9.587 RESID 48 (S): CB 61.957 61.957 63.943 -1.986 RESID 48 (S): H 8.667 8.667 8.413 0.254 RESID 49 (S): N 119.169 119.169 118.796 0.373 RESID 49 (S): HA 4.357 4.357 4.696 -0.339 RESID 49 (S): CA 55.003 55.003 57.041 -2.038 RESID 49 (S): CB 61.708 61.708 65.618 -3.909 RESID 49 (S): H 8.644 8.644 8.282 0.362 RESID 50 (D): N 120.389 120.389 121.647 -1.258 RESID 50 (D): HA 4.445 4.445 4.855 -0.410 RESID 50 (D): CA 52.432 52.432 53.894 -1.462 RESID 50 (D): CB 38.122 38.122 40.758 -2.636 RESID 50 (D): H 8.743 8.743 9.142 -0.399 RESID 51 (A): N 120.149 120.149 122.415 -2.266 RESID 51 (A): HA 4.626 4.626 4.654 -0.028 RESID 51 (A): CA 48.702 48.702 52.242 -3.540 RESID 51 (A): CB 19.196 19.196 19.893 -0.697 RESID 51 (A): H 8.178 8.178 7.906 0.272 RESID 52 (G): N 106.575 106.575 107.883 -1.308 RESID 52 (G): CA 42.867 42.867 46.159 -3.292 RESID 52 (G): H 8.465 8.465 8.875 -0.410 RESID 53 (S): N 111.247 111.247 113.459 -2.212 RESID 53 (S): HA 4.371 4.371 4.542 -0.171 RESID 53 (S): CA 55.270 55.270 57.925 -2.655 RESID 53 (S): CB 61.515 61.515 65.707 -4.192 RESID 53 (S): H 7.606 7.606 7.762 -0.156 RESID 54 (V): N 124.481 124.481 119.384 5.097 RESID 54 (V): HA 4.306 4.306 4.245 0.061 RESID 54 (V): CA 59.775 59.775 60.960 -1.185 RESID 54 (V): CB 29.693 29.693 35.390 -5.697 RESID 54 (V): H 8.587 8.587 8.656 -0.069 RESID 55 (Y): N 122.616 122.616 115.965 6.651 RESID 55 (Y): HA 5.181 5.181 5.177 0.004 RESID 55 (Y): CA 53.682 53.682 56.125 -2.443 RESID 55 (Y): CB 36.877 36.877 40.685 -3.808 RESID 55 (Y): H 8.586 8.586 8.171 0.415 RESID 56 (K): N 121.197 121.197 118.520 2.677 RESID 56 (K): HA 4.756 4.756 4.888 -0.132 RESID 56 (K): CA 53.406 53.406 55.331 -1.925 RESID 56 (K): CB 32.473 32.473 36.304 -3.831 RESID 56 (K): H 7.276 7.276 7.445 -0.169 RESID 57 (M): N 122.040 122.040 121.639 0.401 RESID 57 (M): HA 5.440 5.440 5.429 0.011 RESID 57 (M): CA 52.893 52.893 55.533 -2.640 RESID 57 (M): CB 35.646 35.646 37.708 -2.062 RESID 57 (M): H 8.637 8.637 8.807 -0.170 RESID 58 (D): N 125.086 125.086 127.363 -2.277 RESID 58 (D): HA 5.740 5.740 5.601 0.139 RESID 58 (D): CA 50.784 50.784 53.060 -2.276 RESID 58 (D): CB 42.339 42.339 43.843 -1.504 RESID 58 (D): H 9.367 9.367 9.323 0.044 RESID 59 (V): N 120.817 120.817 127.319 -6.502 RESID 59 (V): HA 5.058 5.058 5.137 -0.079 RESID 59 (V): CA 58.103 58.103 60.898 -2.795 RESID 59 (V): CB 33.782 33.782 33.783 -0.001 RESID 59 (V): H 8.890 8.890 8.814 0.076 RESID 60 (T): N 120.028 120.028 119.898 0.130 RESID 60 (T): HA 5.125 5.125 5.042 0.083 RESID 60 (T): CA 56.923 56.923 60.290 -3.367 RESID 60 (T): CB 68.946 68.946 70.903 -1.957 RESID 60 (T): H 8.578 8.578 8.202 0.376 RESID 61 (G): N 108.812 108.812 112.904 -4.092 RESID 61 (G): CA 43.194 43.194 44.032 -0.838 RESID 61 (G): H 7.330 7.330 8.194 -0.864 RESID 62 (T): N 111.342 111.342 114.390 -3.048 RESID 62 (T): HA 5.333 5.333 5.157 0.176 RESID 62 (T): CA 57.514 57.514 60.582 -3.068 RESID 62 (T): CB 69.348 69.348 72.599 -3.251 RESID 62 (T): H 8.013 8.013 7.767 0.246 RESID 63 (T): N 115.003 115.003 115.341 -0.338 RESID 63 (T): HA 4.751 4.751 4.440 0.311 RESID 63 (T): CA 58.700 58.700 60.397 -1.697 RESID 63 (T): CB 68.654 68.654 69.857 -1.203 RESID 63 (T): H 9.432 9.432 8.710 0.722 RESID 64 (Q): N 120.671 120.671 122.058 -1.387 RESID 64 (Q): HA 3.842 3.842 3.924 -0.082 RESID 64 (Q): CA 56.272 56.272 59.253 -2.981 RESID 64 (Q): CB 26.086 26.086 28.429 -2.343 RESID 64 (Q): H 8.037 8.037 8.546 -0.509 RESID 65 (S): N 110.096 110.096 112.227 -2.131 RESID 65 (S): HA 4.351 4.351 4.292 0.059 RESID 65 (S): CA 55.577 55.577 59.259 -3.682 RESID 65 (S): CB 60.350 60.350 63.302 -2.952 RESID 65 (S): H 7.670 7.670 8.321 -0.651 RESID 66 (G): N 109.466 109.466 108.883 0.583 RESID 66 (G): CA 42.650 42.650 44.996 -2.346 RESID 66 (G): H 7.810 7.810 7.598 0.212 RESID 67 (E): N 121.149 121.149 120.914 0.235 RESID 67 (E): HA 4.303 4.303 4.279 0.024 RESID 67 (E): CA 53.919 53.919 56.607 -2.688 RESID 67 (E): CB 27.030 27.030 30.675 -3.645 RESID 67 (E): H 7.518 7.518 7.943 -0.425 RESID 68 (K): N 124.553 124.553 124.937 -0.384 RESID 68 (K): HA 4.886 4.886 4.789 0.097 RESID 68 (K): CA 53.002 53.002 55.375 -2.373 RESID 68 (K): CB 31.499 31.499 34.371 -2.873 RESID 68 (K): H 8.631 8.631 8.413 0.218 RESID 69 (F): N 119.363 119.363 124.150 -4.787 RESID 69 (F): HA 5.162 5.162 5.006 0.156 RESID 69 (F): CA 52.610 52.610 55.618 -3.008 RESID 69 (F): CB 39.531 39.531 41.278 -1.747 RESID 69 (F): H 8.180 8.180 8.426 -0.246 RESID 70 (T): N 113.468 113.468 111.910 1.558 RESID 70 (T): HA 5.331 5.331 4.864 0.467 RESID 70 (T): CA 57.694 57.694 60.349 -2.655 RESID 70 (T): CB 69.969 69.969 72.292 -2.323 RESID 70 (T): H 8.623 8.623 8.688 -0.065 RESID 71 (G): N 110.469 110.469 108.491 1.978 RESID 71 (G): CA 42.758 42.758 45.448 -2.690 RESID 71 (G): H 8.955 8.955 8.059 0.896 RESID 72 (H): N 121.565 121.565 122.561 -0.996 RESID 72 (H): HA 5.286 5.286 5.435 -0.149 RESID 72 (H): CA 51.920 51.920 54.372 -2.452 RESID 72 (H): CB 28.409 28.409 30.638 -2.229 RESID 72 (H): H 8.162 8.162 7.802 0.360 RESID 73 (F): N 122.114 122.114 123.670 -1.556 RESID 73 (F): HA 4.994 4.994 4.876 0.118 RESID 73 (F): CA 54.002 54.002 57.054 -3.052 RESID 73 (F): CB 40.278 40.278 42.694 -2.416 RESID 73 (F): H 9.117 9.117 9.176 -0.059 RESID 74 (K): N 122.834 122.834 121.069 1.765 RESID 74 (K): HA 4.876 4.876 4.545 0.331 RESID 74 (K): CA 52.801 52.801 56.050 -3.249 RESID 74 (K): CB 32.741 32.741 34.364 -1.623 RESID 74 (K): H 8.889 8.889 8.739 0.150 RESID 75 (G): N 109.821 109.821 109.468 0.353 RESID 75 (G): CA 44.235 44.235 45.221 -0.986 RESID 75 (G): H 8.418 8.418 7.965 0.453 RESID 76 (L): N 119.557 119.557 125.364 -5.807 RESID 76 (L): HA 4.340 4.340 5.025 -0.685 RESID 76 (L): CA 52.374 52.374 53.607 -1.233 RESID 76 (L): CB 39.659 39.659 45.966 -6.307 RESID 76 (L): H 7.893 7.893 8.081 -0.188 RESID 77 (V): N 118.411 118.411 117.303 1.108 RESID 77 (V): HA 4.393 4.393 4.498 -0.105 RESID 77 (V): CA 58.445 58.445 60.796 -2.351 RESID 77 (V): CB 32.212 32.212 34.434 -2.222 RESID 77 (V): H 8.583 8.583 8.126 0.457 RESID 78 (G): N 111.284 111.284 108.514 2.770 RESID 78 (G): CA 41.998 41.998 44.611 -2.613 RESID 78 (G): H 8.218 8.218 8.265 -0.047 RESID 79 (K): N 120.895 120.895 120.453 0.442 RESID 79 (K): HA 4.277 4.277 4.293 -0.016 RESID 79 (K): CA 54.451 54.451 56.522 -2.071 RESID 79 (K): CB 30.277 30.277 32.608 -2.330 RESID 79 (K): H 8.347 8.347 8.456 -0.109 RESID 80 (D): N 119.681 119.681 116.351 3.330 RESID 80 (D): HA 4.807 4.807 5.272 -0.465 RESID 80 (D): CA 51.234 51.234 52.338 -1.104 RESID 80 (D): CB 39.024 39.024 44.305 -5.281 RESID 80 (D): H 7.993 7.993 7.660 0.333 RESID 81 (T): N 118.659 118.659 113.259 5.400 RESID 81 (T): HA 4.076 4.076 4.551 -0.475 RESID 81 (T): CA 60.371 60.371 61.242 -0.871 RESID 81 (T): CB 67.694 67.694 72.076 -4.382 RESID 81 (T): H 8.002 8.002 8.334 -0.332 RESID 82 (R): N 127.944 127.944 122.454 5.490 RESID 82 (R): HA 4.597 4.597 5.336 -0.739 RESID 82 (R): CA 52.171 52.171 54.233 -2.062 RESID 82 (R): CB 29.608 29.608 34.032 -4.424 RESID 82 (R): H 8.183 8.183 8.304 -0.121 RESID 83 (V): N 121.617 121.617 119.612 2.005 RESID 83 (V): HA 4.064 4.064 4.207 -0.143 RESID 83 (V): CA 57.675 57.675 61.704 -4.029 RESID 83 (V): CB 30.315 30.315 34.591 -4.276 RESID 83 (V): H 8.639 8.639 8.469 0.170 RESID 84 (F): N 124.702 124.702 127.232 -2.530 RESID 84 (F): HA 4.967 4.967 4.846 0.121 RESID 84 (F): CA 53.799 53.799 54.444 -0.645 RESID 84 (F): CB 38.688 38.688 38.319 0.369 RESID 84 (F): H 9.198 9.198 9.013 0.185 RESID 85 (I): N 123.027 123.027 124.909 -1.882 RESID 85 (I): HA 4.447 4.447 4.099 0.348 RESID 85 (I): CA 57.913 57.913 62.450 -4.537 RESID 85 (I): CB 35.870 35.870 37.406 -1.536 RESID 85 (I): H 8.650 8.650 8.134 0.516 RESID 86 (E): N 124.137 124.137 123.887 0.250 RESID 86 (E): HA 4.575 4.575 4.923 -0.348 RESID 86 (E): CA 51.531 51.531 54.316 -2.785 RESID 86 (E): CB 31.527 31.527 32.886 -1.359 RESID 86 (E): H 8.754 8.754 8.032 0.722 RESID 87 (L): N 120.087 120.087 120.706 -0.619 RESID 87 (L): HA 4.861 4.861 5.013 -0.152 RESID 87 (L): CA 51.130 51.130 54.588 -3.458 RESID 87 (L): CB 41.260 41.260 42.557 -1.298 RESID 87 (L): H 8.394 8.394 8.596 -0.202 RESID 88 (D): N 123.072 123.072 121.641 1.431 RESID 88 (D): HA 4.659 4.659 4.661 -0.002 RESID 88 (D): CA 49.219 49.219 54.204 -4.985 RESID 88 (D): CB 39.107 39.107 43.081 -3.974 RESID 88 (D): H 8.770 8.770 8.450 0.320 RESID 89 (E): N 117.437 117.437 121.363 -3.926 RESID 89 (E): HA 4.076 4.076 4.034 0.042 RESID 89 (E): CA 55.988 55.988 59.027 -3.039 RESID 89 (E): CB 26.162 26.162 29.454 -3.292 RESID 89 (E): H 9.033 9.033 8.824 0.209 RESID 90 (N): N 118.824 118.824 117.103 1.721 RESID 90 (N): HA 4.786 4.786 4.679 0.107 RESID 90 (N): CA 50.170 50.170 52.407 -2.237 RESID 90 (N): CB 36.696 36.696 38.649 -1.953 RESID 90 (N): H 8.351 8.351 7.921 0.430 RESID 91 (A): N 118.167 118.167 120.570 -2.403 RESID 91 (A): HA 3.752 3.752 3.846 -0.094 RESID 91 (A): CA 51.255 51.255 52.919 -1.664 RESID 91 (A): CB 13.918 13.918 16.897 -2.979 RESID 91 (A): H 8.284 8.284 7.633 0.651 RESID 92 (D): N 118.574 118.574 118.603 -0.029 RESID 92 (D): HA 4.932 4.932 4.805 0.127 RESID 92 (D): CA 50.816 50.816 52.859 -2.043 RESID 92 (D): CB 39.170 39.170 43.456 -4.286 RESID 92 (D): H 8.215 8.215 7.803 0.412 RESID 93 (V): N 121.604 121.604 120.488 1.116 RESID 93 (V): HA 4.069 4.069 4.445 -0.376 RESID 93 (V): CA 60.454 60.454 61.517 -1.063 RESID 93 (V): CB 28.988 28.988 31.957 -2.969 RESID 93 (V): H 8.440 8.440 8.561 -0.121 RESID 94 (Q): N 125.344 125.344 125.061 0.283 RESID 94 (Q): HA 4.761 4.761 4.873 -0.112 RESID 94 (Q): CA 50.314 50.314 53.011 -2.696 RESID 94 (Q): CB 29.399 29.399 32.031 -2.632 RESID 94 (Q): H 8.958 8.958 8.641 0.317 RESID 95 (V): N 119.370 119.370 117.675 1.695 RESID 95 (V): HA 5.061 5.061 4.736 0.325 RESID 95 (V): CA 57.280 57.280 61.609 -4.329 RESID 95 (V): CB 30.926 30.926 34.866 -3.940 RESID 95 (V): H 8.420 8.420 8.443 -0.023 RESID 96 (F): N 126.219 126.219 126.880 -0.661 RESID 96 (F): HA 5.032 5.032 5.140 -0.108 RESID 96 (F): CA 53.890 53.890 56.473 -2.583 RESID 96 (F): CB 40.503 40.503 44.076 -3.573 RESID 96 (F): H 9.314 9.314 9.268 0.046 RESID 97 (I): N 123.424 123.424 116.778 6.646 RESID 97 (I): HA 4.814 4.814 4.160 0.654 RESID 97 (I): CA 55.066 55.066 57.507 -2.441 RESID 97 (I): CB 37.277 37.277 40.315 -3.038 RESID 97 (I): H 7.613 7.613 7.571 0.042 RESID 98 (P): HA 4.270 4.270 4.434 -0.164 RESID 98 (P): CA 59.998 59.998 62.895 -2.897 RESID 98 (P): CB 29.657 29.657 31.193 -1.536 RESID 99 (Q): N 121.028 121.028 122.466 -1.438 RESID 99 (Q): HA 4.455 4.455 4.397 0.058 RESID 99 (Q): CA 52.620 52.620 54.872 -2.252 RESID 99 (Q): CB 28.443 28.443 31.807 -3.364 RESID 99 (Q): H 8.507 8.507 8.129 0.378 RESID 100 (G): N 110.029 110.029 108.219 1.810 RESID 100 (G): CA 42.628 42.628 45.169 -2.541 RESID 100 (G): H 8.356 8.356 8.223 0.133 RESID 101 (E): N 120.385 120.385 122.420 -2.035 RESID 101 (E): HA 4.291 4.291 4.422 -0.131 RESID 101 (E): CA 53.751 53.751 56.212 -2.461 RESID 101 (E): CB 27.830 27.830 28.737 -0.907 RESID 101 (E): H 8.378 8.378 8.568 -0.190 RESID 102 (I): N 120.838 120.838 124.285 -3.447 RESID 102 (I): HA 4.166 4.166 4.257 -0.091 RESID 102 (I): CA 58.368 58.368 60.982 -2.614 RESID 102 (I): CB 36.713 36.713 39.851 -3.138 RESID 102 (I): H 8.168 8.168 7.746 0.422 N HA C CA CB H RESID 3 (Q): -1.690 -0.023 ----- ----- -2.894 0.109 RESID 4 (D): 1.454 -0.278 ----- -2.583 -2.523 -0.011 RESID 5 (G): -1.536 ----- ----- -2.389 ----- 0.207 RESID 6 (K): -2.216 0.056 ----- -3.351 -0.822 -0.452 RESID 7 (E): 1.812 -0.159 ----- -2.427 -2.854 0.218 RESID 8 (T): 2.249 -0.282 ----- -1.739 -2.533 0.332 RESID 9 (T): 3.015 -0.445 ----- -1.731 -2.836 0.016 RESID 10 (T): 2.690 -0.021 ----- -2.490 -3.270 0.252 RESID 11 (I): 4.038 -0.617 ----- -1.880 -5.499 0.147 RESID 12 (R): 2.458 0.088 ----- -3.400 -3.634 -0.170 RESID 13 (L): 1.505 0.282 ----- -3.451 -2.539 -0.265 RESID 14 (I): 1.491 -0.381 ----- -1.774 -1.165 0.299 RESID 15 (N): -2.524 0.134 ----- -3.317 -3.419 -0.213 RESID 16 (Q): 1.478 0.275 ----- -2.528 -0.494 1.195 RESID 17 (T): -1.411 -0.031 ----- -1.327 -2.527 0.439 RESID 18 (Y): -5.386 -0.278 ----- -1.024 -3.426 -1.426 RESID 19 (F): 3.735 0.289 ----- -2.178 -1.425 1.443 RESID 20 (N): -0.053 -0.383 ----- -0.460 -4.405 0.233 RESID 21 (V): 0.478 -0.019 ----- -2.419 -4.080 -0.459 RESID 22 (K): -1.014 0.222 ----- -4.279 0.642 0.796 RESID 23 (N): 1.839 -0.566 ----- -1.827 -4.434 0.450 RESID 24 (I): -4.397 0.302 ----- -3.605 -1.581 0.698 RESID 25 (K): 1.193 0.188 ----- -2.959 -1.857 0.226 RESID 26 (V): 2.975 0.405 ----- -4.107 -2.239 0.051 RESID 27 (T): -2.262 0.270 ----- -4.602 -2.822 -0.104 RESID 28 (W): -1.944 -0.058 ----- -1.653 -0.878 0.371 RESID 29 (N): -0.072 -1.265 ----- -1.485 -7.289 0.620 RESID 30 (D): -2.951 -0.090 ----- -4.059 -2.982 0.260 RESID 31 (G): -7.661 ----- ----- -1.298 ----- -0.351 RESID 32 (K): -2.822 -0.118 ----- -3.060 -4.404 -0.517 RESID 33 (E): -2.973 0.161 ----- -1.573 -1.353 -0.115 RESID 34 (Q): 7.132 -0.337 ----- -2.491 -1.817 0.393 RESID 35 (T): 7.495 -0.085 ----- -2.017 -3.876 0.260 RESID 36 (V): 2.382 0.165 ----- -3.357 -0.894 0.230 RESID 37 (N): 0.650 -0.148 ----- -0.741 -2.903 0.153 RESID 38 (T): -0.806 0.108 ----- -3.531 -1.792 0.062 RESID 39 (L): -3.106 -0.159 ----- -1.101 -1.944 -0.383 RESID 40 (G): 3.359 ----- ----- -2.516 ----- 0.950 RESID 41 (S): -3.346 -0.658 ----- -3.656 -2.142 -0.407 RESID 42 (H): 0.078 0.199 ----- -1.768 -4.982 -0.825 RESID 43 (D): -0.462 0.189 ----- -3.613 -2.405 -0.023 RESID 44 (S): -2.010 0.189 ----- -3.543 -1.109 0.141 RESID 45 (I): -1.036 -0.246 ----- -3.330 -2.983 0.110 RESID 46 (D): -2.271 0.035 ----- -3.337 -2.168 -0.468 RESID 47 (F): -0.166 -0.054 ----- -2.644 -3.280 0.350 RESID 48 (S): -3.093 0.175 ----- -9.587 -1.986 0.254 RESID 49 (S): 0.373 -0.339 ----- -2.038 -3.909 0.362 RESID 50 (D): -1.258 -0.410 ----- -1.462 -2.636 -0.399 RESID 51 (A): -2.266 -0.028 ----- -3.540 -0.697 0.272 RESID 52 (G): -1.308 ----- ----- -3.292 ----- -0.410 RESID 53 (S): -2.212 -0.171 ----- -2.655 -4.192 -0.156 RESID 54 (V): 5.097 0.061 ----- -1.185 -5.697 -0.069 RESID 55 (Y): 6.651 0.004 ----- -2.443 -3.808 0.415 RESID 56 (K): 2.677 -0.132 ----- -1.925 -3.831 -0.169 RESID 57 (M): 0.401 0.011 ----- -2.640 -2.062 -0.170 RESID 58 (D): -2.277 0.139 ----- -2.276 -1.504 0.044 RESID 59 (V): -6.502 -0.079 ----- -2.795 -0.001 0.076 RESID 60 (T): 0.130 0.083 ----- -3.367 -1.957 0.376 RESID 61 (G): -4.092 ----- ----- -0.838 ----- -0.864 RESID 62 (T): -3.048 0.176 ----- -3.068 -3.251 0.246 RESID 63 (T): -0.338 0.311 ----- -1.697 -1.203 0.722 RESID 64 (Q): -1.387 -0.082 ----- -2.981 -2.343 -0.509 RESID 65 (S): -2.131 0.059 ----- -3.682 -2.952 -0.651 RESID 66 (G): 0.583 ----- ----- -2.346 ----- 0.212 RESID 67 (E): 0.235 0.024 ----- -2.688 -3.645 -0.425 RESID 68 (K): -0.384 0.097 ----- -2.373 -2.873 0.218 RESID 69 (F): -4.787 0.156 ----- -3.008 -1.747 -0.246 RESID 70 (T): 1.558 0.467 ----- -2.655 -2.323 -0.065 RESID 71 (G): 1.978 ----- ----- -2.690 ----- 0.896 RESID 72 (H): -0.996 -0.149 ----- -2.452 -2.229 0.360 RESID 73 (F): -1.556 0.118 ----- -3.052 -2.416 -0.059 RESID 74 (K): 1.765 0.331 ----- -3.249 -1.623 0.150 RESID 75 (G): 0.353 ----- ----- -0.986 ----- 0.453 RESID 76 (L): -5.807 -0.685 ----- -1.233 -6.307 -0.188 RESID 77 (V): 1.108 -0.105 ----- -2.351 -2.222 0.457 RESID 78 (G): 2.770 ----- ----- -2.613 ----- -0.047 RESID 79 (K): 0.442 -0.016 ----- -2.071 -2.330 -0.109 RESID 80 (D): 3.330 -0.465 ----- -1.104 -5.281 0.333 RESID 81 (T): 5.400 -0.475 ----- -0.871 -4.382 -0.332 RESID 82 (R): 5.490 -0.739 ----- -2.062 -4.424 -0.121 RESID 83 (V): 2.005 -0.143 ----- -4.029 -4.276 0.170 RESID 84 (F): -2.530 0.121 ----- -0.645 0.369 0.185 RESID 85 (I): -1.882 0.348 ----- -4.537 -1.536 0.516 RESID 86 (E): 0.250 -0.348 ----- -2.785 -1.359 0.722 RESID 87 (L): -0.619 -0.152 ----- -3.458 -1.298 -0.202 RESID 88 (D): 1.431 -0.002 ----- -4.985 -3.974 0.320 RESID 89 (E): -3.926 0.042 ----- -3.039 -3.292 0.209 RESID 90 (N): 1.721 0.107 ----- -2.237 -1.953 0.430 RESID 91 (A): -2.403 -0.094 ----- -1.664 -2.979 0.651 RESID 92 (D): -0.029 0.127 ----- -2.043 -4.286 0.412 RESID 93 (V): 1.116 -0.376 ----- -1.063 -2.969 -0.121 RESID 94 (Q): 0.283 -0.112 ----- -2.696 -2.632 0.317 RESID 95 (V): 1.695 0.325 ----- -4.329 -3.940 -0.023 RESID 96 (F): -0.661 -0.108 ----- -2.583 -3.573 0.046 RESID 97 (I): 6.646 0.654 ----- -2.441 -3.038 0.042 RESID 98 (P): ----- -0.164 ----- -2.897 -1.536 ----- RESID 99 (Q): -1.438 0.058 ----- -2.252 -3.364 0.378 RESID 100 (G): 1.810 ----- ----- -2.541 ----- 0.133 RESID 101 (E): -2.035 -0.131 ----- -2.461 -0.907 -0.190 RESID 102 (I): -3.447 -0.091 ----- -2.614 -3.138 0.422 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 99 Average Difference: 0.058 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 91 Average Difference: 0.056 +/- 0.297 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: 2.845 ppm Count: 100 Average Difference: 2.586 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 3.073 ppm Count: 91 Average Difference: 2.732 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 99 Average Difference: -0.102 +/- 0.428 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.656 -0.425 RESID 2 (A): CA 50.533 50.533 52.168 -1.635 RESID 2 (A): CB 16.644 16.644 19.046 -2.402 RESID 3 (Q): N 118.180 118.180 116.963 1.217 RESID 3 (Q): HA 4.268 4.268 3.959 0.309 RESID 3 (Q): CB 26.439 26.439 28.097 -1.658 RESID 3 (Q): H 8.579 8.579 8.321 0.258 RESID 4 (D): N 120.328 120.328 117.313 3.015 RESID 4 (D): HA 4.497 4.497 4.844 -0.347 RESID 4 (D): CA 51.765 51.765 54.349 -2.584 RESID 4 (D): CB 38.522 38.522 41.675 -3.153 RESID 4 (D): H 8.061 8.061 8.253 -0.192 RESID 5 (G): N 109.114 109.114 108.388 0.726 RESID 5 (G): CA 43.030 43.030 45.044 -2.014 RESID 5 (G): H 8.322 8.322 7.893 0.429 RESID 6 (K): N 120.397 120.397 121.606 -1.209 RESID 6 (K): HA 4.297 4.297 4.421 -0.124 RESID 6 (K): CA 53.319 53.319 56.327 -3.008 RESID 6 (K): CB 30.441 30.441 32.027 -1.586 RESID 6 (K): H 8.030 8.030 8.355 -0.325 RESID 7 (E): N 122.113 122.113 120.008 2.105 RESID 7 (E): HA 4.295 4.295 4.465 -0.170 RESID 7 (E): CA 53.287 53.287 56.042 -2.755 RESID 7 (E): CB 27.757 27.757 30.387 -2.630 RESID 7 (E): H 8.464 8.464 8.020 0.444 RESID 8 (T): N 114.459 114.459 112.090 2.369 RESID 8 (T): HA 4.543 4.543 4.808 -0.265 RESID 8 (T): CA 57.966 57.966 60.718 -2.752 RESID 8 (T): CB 68.123 68.123 70.928 -2.805 RESID 8 (T): H 7.984 7.984 7.743 0.241 RESID 9 (T): N 116.229 116.229 117.413 -1.184 RESID 9 (T): HA 4.584 4.584 4.528 0.056 RESID 9 (T): CA 58.575 58.575 61.920 -3.345 RESID 9 (T): CB 67.866 67.866 69.367 -1.501 RESID 9 (T): H 8.140 8.140 8.389 -0.249 RESID 10 (T): N 118.509 118.509 118.407 0.102 RESID 10 (T): HA 4.563 4.563 4.807 -0.244 RESID 10 (T): CA 59.364 59.364 61.558 -2.194 RESID 10 (T): CB 68.411 68.411 70.640 -2.229 RESID 10 (T): H 8.544 8.544 7.986 0.558 RESID 11 (I): N 126.772 126.772 121.138 5.634 RESID 11 (I): HA 4.025 4.025 4.573 -0.548 RESID 11 (I): CA 57.323 57.323 59.021 -1.698 RESID 11 (I): CB 36.340 36.340 41.725 -5.385 RESID 11 (I): H 8.595 8.595 8.348 0.247 RESID 12 (R): N 125.922 125.922 123.827 2.095 RESID 12 (R): HA 4.993 4.993 4.832 0.161 RESID 12 (R): CA 50.890 50.890 54.544 -3.654 RESID 12 (R): CB 30.964 30.964 33.996 -3.032 RESID 12 (R): H 8.031 8.031 7.965 0.066 RESID 13 (L): N 126.771 126.771 125.966 0.805 RESID 13 (L): HA 4.943 4.943 4.651 0.292 RESID 13 (L): CA 50.626 50.626 54.255 -3.629 RESID 13 (L): CB 42.033 42.033 44.148 -2.115 RESID 13 (L): H 8.828 8.828 9.081 -0.253 RESID 14 (I): N 123.438 123.438 120.377 3.061 RESID 14 (I): HA 4.177 4.177 4.692 -0.515 RESID 14 (I): CA 58.514 58.514 60.427 -1.913 RESID 14 (I): CB 38.667 38.667 41.609 -2.942 RESID 14 (I): H 8.847 8.847 8.407 0.440 RESID 15 (N): N 123.130 123.130 123.337 -0.207 RESID 15 (N): HA 4.880 4.880 4.937 -0.057 RESID 15 (N): CA 48.668 48.668 51.053 -2.385 RESID 15 (N): CB 34.821 34.821 38.602 -3.781 RESID 15 (N): H 8.446 8.446 8.878 -0.432 RESID 16 (Q): N 125.061 125.061 122.115 2.946 RESID 16 (Q): HA 4.531 4.531 3.579 0.952 RESID 16 (Q): CA 52.160 52.160 54.714 -2.554 RESID 16 (Q): CB 26.904 26.904 26.804 0.100 RESID 16 (Q): H 9.063 9.063 7.768 1.295 RESID 17 (T): N 110.936 110.936 110.378 0.558 RESID 17 (T): HA 4.415 4.415 4.483 -0.068 RESID 17 (T): CA 58.240 58.240 58.943 -0.703 RESID 17 (T): CB 67.913 67.913 70.007 -2.094 RESID 17 (T): H 7.765 7.765 7.757 0.008 RESID 18 (Y): N 112.380 112.380 117.815 -5.435 RESID 18 (Y): HA 4.355 4.355 4.544 -0.189 RESID 18 (Y): CA 54.029 54.029 57.530 -3.501 RESID 18 (Y): CB 34.567 34.567 37.877 -3.309 RESID 18 (Y): H 6.950 6.950 8.441 -1.491 RESID 19 (F): N 119.710 119.710 114.955 4.755 RESID 19 (F): HA 4.996 4.996 4.583 0.413 RESID 19 (F): CA 52.010 52.010 54.622 -2.612 RESID 19 (F): CB 38.471 38.471 39.796 -1.325 RESID 19 (F): H 8.014 8.014 6.728 1.286 RESID 20 (N): N 117.921 117.921 117.337 0.584 RESID 20 (N): HA 4.689 4.689 5.454 -0.765 RESID 20 (N): CA 52.037 52.037 52.127 -0.090 RESID 20 (N): CB 36.306 36.306 41.289 -4.983 RESID 20 (N): H 8.724 8.724 8.416 0.308 RESID 21 (V): N 115.311 115.311 117.048 -1.737 RESID 21 (V): HA 4.884 4.884 4.998 -0.114 RESID 21 (V): CA 57.501 57.501 59.995 -2.494 RESID 21 (V): CB 31.845 31.845 34.919 -3.075 RESID 21 (V): H 8.186 8.186 8.644 -0.458 RESID 22 (K): N 119.772 119.772 121.836 -2.064 RESID 22 (K): HA 5.002 5.002 4.746 0.256 RESID 22 (K): CA 51.533 51.533 55.925 -4.392 RESID 22 (K): CB 34.265 34.265 33.347 0.918 RESID 22 (K): H 9.331 9.331 8.180 1.151 RESID 23 (N): N 116.781 116.781 115.400 1.381 RESID 23 (N): HA 4.203 4.203 4.767 -0.564 RESID 23 (N): CA 50.933 50.933 52.759 -1.826 RESID 23 (N): CB 34.520 34.520 38.873 -4.353 RESID 23 (N): H 8.573 8.573 8.110 0.463 RESID 24 (I): N 118.303 118.303 121.865 -3.562 RESID 24 (I): HA 4.744 4.744 4.069 0.675 RESID 24 (I): CA 57.544 57.544 61.193 -3.649 RESID 24 (I): CB 36.236 36.236 37.876 -1.640 RESID 24 (I): H 8.329 8.329 8.149 0.180 RESID 25 (K): N 129.189 129.189 128.863 0.326 RESID 25 (K): HA 4.886 4.886 4.903 -0.017 RESID 25 (K): CA 52.761 52.761 54.898 -2.137 RESID 25 (K): CB 31.647 31.647 33.406 -1.759 RESID 25 (K): H 9.102 9.102 8.872 0.230 RESID 26 (V): N 129.283 129.283 128.034 1.249 RESID 26 (V): HA 4.966 4.966 4.521 0.445 RESID 26 (V): CA 58.099 58.099 61.437 -3.338 RESID 26 (V): CB 31.370 31.370 34.125 -2.755 RESID 26 (V): H 9.057 9.057 8.723 0.334 RESID 27 (T): N 120.185 120.185 121.275 -1.090 RESID 27 (T): HA 5.542 5.542 5.093 0.449 RESID 27 (T): CA 56.977 56.977 61.789 -4.812 RESID 27 (T): CB 68.220 68.220 71.503 -3.283 RESID 27 (T): H 9.177 9.177 8.776 0.401 RESID 28 (W): N 123.046 123.046 122.014 1.032 RESID 28 (W): HA 5.390 5.390 5.293 0.097 RESID 28 (W): CA 53.617 53.617 56.157 -2.540 RESID 28 (W): CB 29.962 29.962 30.745 -0.783 RESID 28 (W): H 8.787 8.787 8.147 0.640 RESID 29 (N): N 116.792 116.792 117.277 -0.485 RESID 29 (N): HA 3.416 3.416 4.757 -1.341 RESID 29 (N): CA 51.265 51.265 53.206 -1.941 RESID 29 (N): CB 34.179 34.179 40.711 -6.532 RESID 29 (N): H 8.193 8.193 7.882 0.311 RESID 30 (D): N 118.710 118.710 119.912 -1.202 RESID 30 (D): HA 4.517 4.517 4.796 -0.279 RESID 30 (D): CA 51.462 51.462 54.743 -3.281 RESID 30 (D): CB 36.498 36.498 41.300 -4.803 RESID 30 (D): H 8.937 8.937 8.564 0.373 RESID 31 (G): N 106.542 106.542 107.866 -1.324 RESID 31 (G): CA 43.466 43.466 45.404 -1.938 RESID 31 (G): H 7.594 7.594 8.118 -0.524 RESID 32 (K): N 121.904 121.904 123.092 -1.188 RESID 32 (K): HA 3.889 3.889 4.278 -0.389 RESID 32 (K): CA 52.825 52.825 55.116 -2.291 RESID 32 (K): CB 28.130 28.130 31.624 -3.494 RESID 32 (K): H 7.510 7.510 7.806 -0.296 RESID 33 (E): N 119.124 119.124 122.040 -2.916 RESID 33 (E): HA 5.280 5.280 4.904 0.376 RESID 33 (E): CA 52.331 52.331 53.981 -1.650 RESID 33 (E): CB 31.709 31.709 33.136 -1.427 RESID 33 (E): H 7.843 7.843 7.859 -0.016 RESID 34 (Q): N 123.230 123.230 117.688 5.542 RESID 34 (Q): HA 4.423 4.423 4.706 -0.283 RESID 34 (Q): CA 52.297 52.297 54.694 -2.397 RESID 34 (Q): CB 30.242 30.242 31.707 -1.465 RESID 34 (Q): H 9.114 9.114 8.862 0.252 RESID 35 (T): N 119.194 119.194 114.354 4.840 RESID 35 (T): HA 5.241 5.241 5.154 0.087 RESID 35 (T): CA 58.075 58.075 59.789 -1.714 RESID 35 (T): CB 67.936 67.936 70.477 -2.541 RESID 35 (T): H 8.397 8.397 8.225 0.172 RESID 36 (V): N 126.317 126.317 125.804 0.513 RESID 36 (V): HA 4.166 4.166 3.929 0.237 RESID 36 (V): CA 58.296 58.296 62.326 -4.030 RESID 36 (V): CB 31.785 31.785 32.607 -0.822 RESID 36 (V): H 8.976 8.976 8.184 0.792 RESID 37 (N): N 126.536 126.536 119.361 7.175 RESID 37 (N): HA 4.361 4.361 4.646 -0.284 RESID 37 (N): CA 55.094 55.094 55.390 -0.296 RESID 37 (N): CB 35.754 35.754 39.041 -3.287 RESID 37 (N): H 8.974 8.974 8.626 0.348 RESID 38 (T): N 112.460 112.460 112.088 0.372 RESID 38 (T): HA 4.850 4.850 4.712 0.138 RESID 38 (T): CA 58.536 58.536 61.999 -3.463 RESID 38 (T): CB 69.085 69.085 71.615 -2.530 RESID 38 (T): H 7.762 7.762 7.682 0.080 RESID 39 (L): N 126.316 126.316 125.127 1.189 RESID 39 (L): HA 4.543 4.543 4.658 -0.115 RESID 39 (L): CA 51.785 51.785 53.310 -1.525 RESID 39 (L): CB 42.341 42.341 45.225 -2.884 RESID 39 (L): H 8.572 8.572 9.244 -0.672 RESID 40 (G): N 116.669 116.669 112.655 4.014 RESID 40 (G): CA 42.265 42.265 44.303 -2.038 RESID 40 (G): H 9.303 9.303 8.156 1.147 RESID 41 (S): N 113.384 113.384 116.151 -2.767 RESID 41 (S): HA 3.612 3.612 4.156 -0.544 RESID 41 (S): CA 56.211 56.211 59.563 -3.352 RESID 41 (S): CB 60.482 60.482 63.467 -2.985 RESID 41 (S): H 7.883 7.883 8.366 -0.483 RESID 42 (H): N 120.045 120.045 119.959 0.086 RESID 42 (H): HA 4.432 4.432 4.212 0.220 RESID 42 (H): CA 55.004 55.004 58.433 -3.429 RESID 42 (H): CB 23.445 23.445 28.477 -5.032 RESID 42 (H): H 7.882 7.882 8.861 -0.979 RESID 43 (D): N 119.308 119.308 119.065 0.243 RESID 43 (D): HA 5.037 5.037 4.756 0.281 RESID 43 (D): CA 50.078 50.078 54.705 -4.627 RESID 43 (D): CB 40.709 40.709 42.601 -1.892 RESID 43 (D): H 7.906 7.906 7.704 0.202 RESID 44 (S): N 111.544 111.544 112.635 -1.091 RESID 44 (S): HA 5.617 5.617 5.264 0.353 RESID 44 (S): CA 53.597 53.597 56.869 -3.272 RESID 44 (S): CB 65.207 65.207 66.724 -1.517 RESID 44 (S): H 8.396 8.396 8.308 0.088 RESID 45 (I): N 119.898 119.898 120.618 -0.720 RESID 45 (I): HA 4.510 4.510 4.591 -0.081 RESID 45 (I): CA 57.040 57.040 60.613 -3.573 RESID 45 (I): CB 39.246 39.246 42.160 -2.914 RESID 45 (I): H 8.726 8.726 9.058 -0.332 RESID 46 (D): N 123.866 123.866 126.240 -2.374 RESID 46 (D): HA 5.521 5.521 5.515 0.006 RESID 46 (D): CA 49.373 49.373 52.234 -2.861 RESID 46 (D): CB 40.812 40.812 42.910 -2.098 RESID 46 (D): H 7.891 7.891 8.294 -0.403 RESID 47 (F): N 116.649 116.649 116.370 0.279 RESID 47 (F): HA 4.773 4.773 4.780 -0.007 RESID 47 (F): CA 53.088 53.088 55.751 -2.663 RESID 47 (F): CB 37.740 37.740 41.403 -3.663 RESID 47 (F): H 8.654 8.654 8.257 0.397 RESID 48 (S): N 114.033 114.033 117.621 -3.588 RESID 48 (S): HA 4.729 4.729 4.375 0.354 RESID 48 (S): CA 49.403 49.403 58.787 -9.384 RESID 48 (S): CB 61.957 61.957 63.560 -1.603 RESID 48 (S): H 8.667 8.667 8.498 0.169 RESID 49 (S): N 119.169 119.169 123.081 -3.912 RESID 49 (S): HA 4.357 4.357 4.665 -0.308 RESID 49 (S): CA 55.003 55.003 57.729 -2.726 RESID 49 (S): CB 61.708 61.708 63.718 -2.010 RESID 49 (S): H 8.644 8.644 8.726 -0.082 RESID 50 (D): N 120.389 120.389 121.001 -0.612 RESID 50 (D): HA 4.445 4.445 4.870 -0.425 RESID 50 (D): CA 52.432 52.432 54.435 -2.003 RESID 50 (D): CB 38.122 38.122 40.231 -2.110 RESID 50 (D): H 8.743 8.743 9.252 -0.508 RESID 51 (A): N 120.149 120.149 121.387 -1.238 RESID 51 (A): HA 4.626 4.626 4.560 0.066 RESID 51 (A): CA 48.702 48.702 52.339 -3.637 RESID 51 (A): CB 19.196 19.196 20.718 -1.522 RESID 51 (A): H 8.178 8.178 8.075 0.103 RESID 52 (G): N 106.575 106.575 108.796 -2.221 RESID 52 (G): CA 42.867 42.867 45.618 -2.751 RESID 52 (G): H 8.465 8.465 8.756 -0.291 RESID 53 (S): N 111.247 111.247 117.989 -6.742 RESID 53 (S): HA 4.371 4.371 4.658 -0.287 RESID 53 (S): CA 55.270 55.270 57.055 -1.785 RESID 53 (S): CB 61.515 61.515 66.315 -4.800 RESID 53 (S): H 7.606 7.606 7.706 -0.100 RESID 54 (V): N 124.481 124.481 119.347 5.134 RESID 54 (V): HA 4.306 4.306 4.198 0.108 RESID 54 (V): CA 59.775 59.775 61.671 -1.896 RESID 54 (V): CB 29.693 29.693 35.944 -6.251 RESID 54 (V): H 8.587 8.587 8.535 0.052 RESID 55 (Y): N 122.616 122.616 115.874 6.742 RESID 55 (Y): HA 5.181 5.181 5.226 -0.045 RESID 55 (Y): CA 53.682 53.682 55.548 -1.866 RESID 55 (Y): CB 36.877 36.877 40.136 -3.259 RESID 55 (Y): H 8.586 8.586 8.634 -0.048 RESID 56 (K): N 121.197 121.197 118.499 2.698 RESID 56 (K): HA 4.756 4.756 5.023 -0.267 RESID 56 (K): CA 53.406 53.406 55.498 -2.092 RESID 56 (K): CB 32.473 32.473 36.583 -4.110 RESID 56 (K): H 7.276 7.276 7.584 -0.308 RESID 57 (M): N 122.040 122.040 119.970 2.070 RESID 57 (M): HA 5.440 5.440 5.154 0.286 RESID 57 (M): CA 52.893 52.893 55.849 -2.956 RESID 57 (M): CB 35.646 35.646 37.839 -2.193 RESID 57 (M): H 8.637 8.637 9.265 -0.628 RESID 58 (D): N 125.086 125.086 127.123 -2.037 RESID 58 (D): HA 5.740 5.740 5.153 0.587 RESID 58 (D): CA 50.784 50.784 54.000 -3.216 RESID 58 (D): CB 42.339 42.339 41.961 0.378 RESID 58 (D): H 9.367 9.367 8.334 1.033 RESID 59 (V): N 120.817 120.817 121.753 -0.936 RESID 59 (V): HA 5.058 5.058 4.454 0.604 RESID 59 (V): CA 58.103 58.103 61.443 -3.340 RESID 59 (V): CB 33.782 33.782 33.822 -0.040 RESID 59 (V): H 8.890 8.890 8.356 0.534 RESID 60 (T): N 120.028 120.028 120.079 -0.051 RESID 60 (T): HA 5.125 5.125 5.015 0.110 RESID 60 (T): CA 56.923 56.923 60.387 -3.464 RESID 60 (T): CB 68.946 68.946 70.123 -1.177 RESID 60 (T): H 8.578 8.578 8.769 -0.191 RESID 61 (G): N 108.812 108.812 113.262 -4.450 RESID 61 (G): CA 43.194 43.194 44.661 -1.467 RESID 61 (G): H 7.330 7.330 8.158 -0.828 RESID 62 (T): N 111.342 111.342 115.545 -4.203 RESID 62 (T): HA 5.333 5.333 5.376 -0.043 RESID 62 (T): CA 57.514 57.514 60.538 -3.025 RESID 62 (T): CB 69.348 69.348 71.960 -2.612 RESID 62 (T): H 8.013 8.013 7.979 0.034 RESID 63 (T): N 115.003 115.003 115.981 -0.978 RESID 63 (T): HA 4.751 4.751 4.471 0.280 RESID 63 (T): CA 58.700 58.700 60.340 -1.640 RESID 63 (T): CB 68.654 68.654 70.339 -1.685 RESID 63 (T): H 9.432 9.432 8.863 0.569 RESID 64 (Q): N 120.671 120.671 122.048 -1.377 RESID 64 (Q): HA 3.842 3.842 4.026 -0.184 RESID 64 (Q): CA 56.272 56.272 58.303 -2.030 RESID 64 (Q): CB 26.086 26.086 28.392 -2.306 RESID 64 (Q): H 8.037 8.037 8.687 -0.650 RESID 65 (S): N 110.096 110.096 112.183 -2.087 RESID 65 (S): HA 4.351 4.351 4.298 0.053 RESID 65 (S): CA 55.577 55.577 58.254 -2.677 RESID 65 (S): CB 60.350 60.350 63.322 -2.973 RESID 65 (S): H 7.670 7.670 7.947 -0.277 RESID 66 (G): N 109.466 109.466 108.567 0.899 RESID 66 (G): CA 42.650 42.650 45.047 -2.397 RESID 66 (G): H 7.810 7.810 7.619 0.191 RESID 67 (E): N 121.149 121.149 119.388 1.761 RESID 67 (E): HA 4.303 4.303 4.530 -0.227 RESID 67 (E): CA 53.919 53.919 55.188 -1.269 RESID 67 (E): CB 27.030 27.030 32.345 -5.315 RESID 67 (E): H 7.518 7.518 7.832 -0.314 RESID 68 (K): N 124.553 124.553 123.592 0.961 RESID 68 (K): HA 4.886 4.886 5.172 -0.286 RESID 68 (K): CA 53.002 53.002 54.998 -1.996 RESID 68 (K): CB 31.499 31.499 34.615 -3.116 RESID 68 (K): H 8.631 8.631 8.425 0.206 RESID 69 (F): N 119.363 119.363 122.775 -3.412 RESID 69 (F): HA 5.162 5.162 5.005 0.157 RESID 69 (F): CA 52.610 52.610 55.731 -3.121 RESID 69 (F): CB 39.531 39.531 41.161 -1.630 RESID 69 (F): H 8.180 8.180 8.689 -0.509 RESID 70 (T): N 113.468 113.468 112.131 1.337 RESID 70 (T): HA 5.331 5.331 4.737 0.594 RESID 70 (T): CA 57.694 57.694 60.166 -2.472 RESID 70 (T): CB 69.969 69.969 71.827 -1.858 RESID 70 (T): H 8.623 8.623 8.267 0.356 RESID 71 (G): N 110.469 110.469 110.292 0.177 RESID 71 (G): CA 42.758 42.758 44.545 -1.787 RESID 71 (G): H 8.955 8.955 8.331 0.624 RESID 72 (H): N 121.565 121.565 124.008 -2.443 RESID 72 (H): HA 5.286 5.286 5.211 0.075 RESID 72 (H): CA 51.920 51.920 55.273 -3.353 RESID 72 (H): CB 28.409 28.409 29.240 -0.831 RESID 72 (H): H 8.162 8.162 7.769 0.393 RESID 73 (F): N 122.114 122.114 124.954 -2.840 RESID 73 (F): HA 4.994 4.994 4.896 0.098 RESID 73 (F): CA 54.002 54.002 57.378 -3.376 RESID 73 (F): CB 40.278 40.278 43.386 -3.108 RESID 73 (F): H 9.117 9.117 9.193 -0.076 RESID 74 (K): N 122.834 122.834 120.759 2.075 RESID 74 (K): HA 4.876 4.876 5.088 -0.212 RESID 74 (K): CA 52.801 52.801 54.811 -2.010 RESID 74 (K): CB 32.741 32.741 36.450 -3.709 RESID 74 (K): H 8.889 8.889 8.464 0.425 RESID 75 (G): N 109.821 109.821 108.204 1.617 RESID 75 (G): CA 44.235 44.235 45.795 -1.560 RESID 75 (G): H 8.418 8.418 8.433 -0.015 RESID 76 (L): N 119.557 119.557 120.670 -1.113 RESID 76 (L): HA 4.340 4.340 4.858 -0.518 RESID 76 (L): CA 52.374 52.374 53.712 -1.339 RESID 76 (L): CB 39.659 39.659 43.419 -3.760 RESID 76 (L): H 7.893 7.893 7.754 0.139 RESID 77 (V): N 118.411 118.411 119.086 -0.675 RESID 77 (V): HA 4.393 4.393 4.507 -0.114 RESID 77 (V): CA 58.445 58.445 60.232 -1.787 RESID 77 (V): CB 32.212 32.212 33.770 -1.558 RESID 77 (V): H 8.583 8.583 8.020 0.563 RESID 78 (G): N 111.284 111.284 109.908 1.376 RESID 78 (G): CA 41.998 41.998 44.573 -2.575 RESID 78 (G): H 8.218 8.218 8.261 -0.043 RESID 79 (K): N 120.895 120.895 122.030 -1.135 RESID 79 (K): HA 4.277 4.277 4.424 -0.147 RESID 79 (K): CA 54.451 54.451 55.875 -1.424 RESID 79 (K): CB 30.277 30.277 32.586 -2.309 RESID 79 (K): H 8.347 8.347 8.346 0.001 RESID 80 (D): N 119.681 119.681 116.492 3.189 RESID 80 (D): HA 4.807 4.807 5.463 -0.656 RESID 80 (D): CA 51.234 51.234 52.651 -1.417 RESID 80 (D): CB 39.024 39.024 43.706 -4.682 RESID 80 (D): H 7.993 7.993 7.574 0.419 RESID 81 (T): N 118.659 118.659 113.067 5.592 RESID 81 (T): HA 4.076 4.076 4.618 -0.542 RESID 81 (T): CA 60.371 60.371 61.269 -0.898 RESID 81 (T): CB 67.694 67.694 71.557 -3.863 RESID 81 (T): H 8.002 8.002 7.820 0.182 RESID 82 (R): N 127.944 127.944 118.805 9.139 RESID 82 (R): HA 4.597 4.597 5.003 -0.406 RESID 82 (R): CA 52.171 52.171 54.607 -2.436 RESID 82 (R): CB 29.608 29.608 32.989 -3.381 RESID 82 (R): H 8.183 8.183 8.275 -0.092 RESID 83 (V): N 121.617 121.617 118.044 3.573 RESID 83 (V): HA 4.064 4.064 4.201 -0.137 RESID 83 (V): CA 57.675 57.675 61.637 -3.962 RESID 83 (V): CB 30.315 30.315 35.368 -5.053 RESID 83 (V): H 8.639 8.639 8.285 0.354 RESID 84 (F): N 124.702 124.702 126.494 -1.792 RESID 84 (F): HA 4.967 4.967 4.774 0.193 RESID 84 (F): CA 53.799 53.799 54.671 -0.872 RESID 84 (F): CB 38.688 38.688 38.359 0.329 RESID 84 (F): H 9.198 9.198 8.947 0.251 RESID 85 (I): N 123.027 123.027 124.784 -1.757 RESID 85 (I): HA 4.447 4.447 4.176 0.271 RESID 85 (I): CA 57.913 57.913 62.720 -4.807 RESID 85 (I): CB 35.870 35.870 37.783 -1.913 RESID 85 (I): H 8.650 8.650 7.955 0.695 RESID 86 (E): N 124.137 124.137 123.860 0.277 RESID 86 (E): HA 4.575 4.575 5.059 -0.484 RESID 86 (E): CA 51.531 51.531 54.232 -2.701 RESID 86 (E): CB 31.527 31.527 32.955 -1.428 RESID 86 (E): H 8.754 8.754 7.933 0.821 RESID 87 (L): N 120.087 120.087 119.746 0.341 RESID 87 (L): HA 4.861 4.861 5.355 -0.494 RESID 87 (L): CA 51.130 51.130 53.898 -2.768 RESID 87 (L): CB 41.260 41.260 44.127 -2.867 RESID 87 (L): H 8.394 8.394 8.449 -0.055 RESID 88 (D): N 123.072 123.072 119.612 3.460 RESID 88 (D): HA 4.659 4.659 4.803 -0.144 RESID 88 (D): CA 49.219 49.219 53.067 -3.848 RESID 88 (D): CB 39.107 39.107 43.221 -4.114 RESID 88 (D): H 8.770 8.770 8.669 0.101 RESID 89 (E): N 117.437 117.437 117.432 0.005 RESID 89 (E): HA 4.076 4.076 4.004 0.072 RESID 89 (E): CA 55.988 55.988 59.319 -3.331 RESID 89 (E): CB 26.162 26.162 28.539 -2.377 RESID 89 (E): H 9.033 9.033 8.793 0.240 RESID 90 (N): N 118.824 118.824 121.525 -2.701 RESID 90 (N): HA 4.786 4.786 4.781 0.005 RESID 90 (N): CA 50.170 50.170 52.886 -2.716 RESID 90 (N): CB 36.696 36.696 39.176 -2.481 RESID 90 (N): H 8.351 8.351 8.422 -0.071 RESID 91 (A): N 118.167 118.167 122.197 -4.030 RESID 91 (A): HA 3.752 3.752 3.864 -0.112 RESID 91 (A): CA 51.255 51.255 53.308 -2.053 RESID 91 (A): CB 13.918 13.918 17.432 -3.514 RESID 91 (A): H 8.284 8.284 8.430 -0.146 RESID 92 (D): N 118.574 118.574 117.533 1.041 RESID 92 (D): HA 4.932 4.932 4.981 -0.049 RESID 92 (D): CA 50.816 50.816 53.066 -2.250 RESID 92 (D): CB 39.170 39.170 42.973 -3.803 RESID 92 (D): H 8.215 8.215 8.213 0.002 RESID 93 (V): N 121.604 121.604 121.233 0.371 RESID 93 (V): HA 4.069 4.069 4.194 -0.125 RESID 93 (V): CA 60.454 60.454 63.424 -2.970 RESID 93 (V): CB 28.988 28.988 30.825 -1.837 RESID 93 (V): H 8.440 8.440 8.412 0.028 RESID 94 (Q): N 125.344 125.344 125.781 -0.437 RESID 94 (Q): HA 4.761 4.761 4.833 -0.072 RESID 94 (Q): CA 50.314 50.314 52.989 -2.675 RESID 94 (Q): CB 29.399 29.399 32.036 -2.637 RESID 94 (Q): H 8.958 8.958 8.342 0.616 RESID 95 (V): N 119.370 119.370 119.636 -0.266 RESID 95 (V): HA 5.061 5.061 4.935 0.126 RESID 95 (V): CA 57.280 57.280 60.732 -3.452 RESID 95 (V): CB 30.926 30.926 34.319 -3.393 RESID 95 (V): H 8.420 8.420 8.568 -0.148 RESID 96 (F): N 126.219 126.219 128.381 -2.162 RESID 96 (F): HA 5.032 5.032 5.110 -0.078 RESID 96 (F): CA 53.890 53.890 56.441 -2.551 RESID 96 (F): CB 40.503 40.503 44.212 -3.709 RESID 96 (F): H 9.314 9.314 9.198 0.116 RESID 97 (I): N 123.424 123.424 116.765 6.659 RESID 97 (I): HA 4.814 4.814 4.011 0.803 RESID 97 (I): CA 55.066 55.066 57.440 -2.374 RESID 97 (I): CB 37.277 37.277 40.277 -3.000 RESID 97 (I): H 7.613 7.613 6.987 0.626 RESID 98 (P): HA 4.270 4.270 4.446 -0.176 RESID 98 (P): CA 59.998 59.998 62.433 -2.435 RESID 98 (P): CB 29.657 29.657 30.777 -1.120 RESID 99 (Q): N 121.028 121.028 122.850 -1.822 RESID 99 (Q): HA 4.455 4.455 4.479 -0.024 RESID 99 (Q): CA 52.620 52.620 54.572 -1.952 RESID 99 (Q): CB 28.443 28.443 31.085 -2.642 RESID 99 (Q): H 8.507 8.507 7.770 0.737 RESID 100 (G): N 110.029 110.029 108.644 1.385 RESID 100 (G): CA 42.628 42.628 45.913 -3.285 RESID 100 (G): H 8.356 8.356 8.510 -0.154 RESID 101 (E): N 120.385 120.385 123.227 -2.842 RESID 101 (E): HA 4.291 4.291 4.310 -0.019 RESID 101 (E): CA 53.751 53.751 56.780 -3.029 RESID 101 (E): CB 27.830 27.830 28.249 -0.419 RESID 101 (E): H 8.378 8.378 8.578 -0.200 RESID 102 (I): N 120.838 120.838 122.013 -1.175 RESID 102 (I): HA 4.166 4.166 4.292 -0.126 RESID 102 (I): CA 58.368 58.368 60.478 -2.110 RESID 102 (I): CB 36.713 36.713 38.643 -1.930 RESID 102 (I): H 8.168 8.168 7.839 0.329 N HA C CA CB H RESID 3 (Q): 1.217 0.309 ----- ----- -1.658 0.258 RESID 4 (D): 3.015 -0.347 ----- -2.584 -3.153 -0.192 RESID 5 (G): 0.726 ----- ----- -2.014 ----- 0.429 RESID 6 (K): -1.209 -0.124 ----- -3.008 -1.586 -0.325 RESID 7 (E): 2.105 -0.170 ----- -2.755 -2.630 0.444 RESID 8 (T): 2.369 -0.265 ----- -2.752 -2.805 0.241 RESID 9 (T): -1.184 0.056 ----- -3.345 -1.501 -0.249 RESID 10 (T): 0.102 -0.244 ----- -2.194 -2.229 0.558 RESID 11 (I): 5.634 -0.548 ----- -1.698 -5.385 0.247 RESID 12 (R): 2.095 0.161 ----- -3.654 -3.032 0.066 RESID 13 (L): 0.805 0.292 ----- -3.629 -2.115 -0.253 RESID 14 (I): 3.061 -0.515 ----- -1.913 -2.942 0.440 RESID 15 (N): -0.207 -0.057 ----- -2.385 -3.781 -0.432 RESID 16 (Q): 2.946 0.952 ----- -2.554 0.100 1.295 RESID 17 (T): 0.558 -0.068 ----- -0.703 -2.094 0.008 RESID 18 (Y): -5.435 -0.189 ----- -3.501 -3.309 -1.491 RESID 19 (F): 4.755 0.413 ----- -2.612 -1.325 1.286 RESID 20 (N): 0.584 -0.765 ----- -0.090 -4.983 0.308 RESID 21 (V): -1.737 -0.114 ----- -2.494 -3.075 -0.458 RESID 22 (K): -2.064 0.256 ----- -4.392 0.918 1.151 RESID 23 (N): 1.381 -0.564 ----- -1.826 -4.353 0.463 RESID 24 (I): -3.562 0.675 ----- -3.649 -1.640 0.180 RESID 25 (K): 0.326 -0.017 ----- -2.137 -1.759 0.230 RESID 26 (V): 1.249 0.445 ----- -3.338 -2.755 0.334 RESID 27 (T): -1.090 0.449 ----- -4.812 -3.283 0.401 RESID 28 (W): 1.032 0.097 ----- -2.540 -0.783 0.640 RESID 29 (N): -0.485 -1.341 ----- -1.941 -6.532 0.311 RESID 30 (D): -1.202 -0.279 ----- -3.281 -4.803 0.373 RESID 31 (G): -1.324 ----- ----- -1.938 ----- -0.524 RESID 32 (K): -1.188 -0.389 ----- -2.291 -3.494 -0.296 RESID 33 (E): -2.916 0.376 ----- -1.650 -1.427 -0.016 RESID 34 (Q): 5.542 -0.283 ----- -2.397 -1.465 0.252 RESID 35 (T): 4.840 0.087 ----- -1.714 -2.541 0.172 RESID 36 (V): 0.513 0.237 ----- -4.030 -0.822 0.792 RESID 37 (N): 7.175 -0.284 ----- -0.296 -3.287 0.348 RESID 38 (T): 0.372 0.138 ----- -3.463 -2.530 0.080 RESID 39 (L): 1.189 -0.115 ----- -1.525 -2.884 -0.672 RESID 40 (G): 4.014 ----- ----- -2.038 ----- 1.147 RESID 41 (S): -2.767 -0.544 ----- -3.352 -2.985 -0.483 RESID 42 (H): 0.086 0.220 ----- -3.429 -5.032 -0.979 RESID 43 (D): 0.243 0.281 ----- -4.627 -1.892 0.202 RESID 44 (S): -1.091 0.353 ----- -3.272 -1.517 0.088 RESID 45 (I): -0.720 -0.081 ----- -3.573 -2.914 -0.332 RESID 46 (D): -2.374 0.006 ----- -2.861 -2.098 -0.403 RESID 47 (F): 0.279 -0.007 ----- -2.663 -3.663 0.397 RESID 48 (S): -3.588 0.354 ----- -9.384 -1.603 0.169 RESID 49 (S): -3.912 -0.308 ----- -2.726 -2.010 -0.082 RESID 50 (D): -0.612 -0.425 ----- -2.003 -2.110 -0.508 RESID 51 (A): -1.238 0.066 ----- -3.637 -1.522 0.103 RESID 52 (G): -2.221 ----- ----- -2.751 ----- -0.291 RESID 53 (S): -6.742 -0.287 ----- -1.785 -4.800 -0.100 RESID 54 (V): 5.134 0.108 ----- -1.896 -6.251 0.052 RESID 55 (Y): 6.742 -0.045 ----- -1.866 -3.259 -0.048 RESID 56 (K): 2.698 -0.267 ----- -2.092 -4.110 -0.308 RESID 57 (M): 2.070 0.286 ----- -2.956 -2.193 -0.628 RESID 58 (D): -2.037 0.587 ----- -3.216 0.378 1.033 RESID 59 (V): -0.936 0.604 ----- -3.340 -0.040 0.534 RESID 60 (T): -0.051 0.110 ----- -3.464 -1.177 -0.191 RESID 61 (G): -4.450 ----- ----- -1.467 ----- -0.828 RESID 62 (T): -4.203 -0.043 ----- -3.025 -2.612 0.034 RESID 63 (T): -0.978 0.280 ----- -1.640 -1.685 0.569 RESID 64 (Q): -1.377 -0.184 ----- -2.030 -2.306 -0.650 RESID 65 (S): -2.087 0.053 ----- -2.677 -2.973 -0.277 RESID 66 (G): 0.899 ----- ----- -2.397 ----- 0.191 RESID 67 (E): 1.761 -0.227 ----- -1.269 -5.315 -0.314 RESID 68 (K): 0.961 -0.286 ----- -1.996 -3.116 0.206 RESID 69 (F): -3.412 0.157 ----- -3.121 -1.630 -0.509 RESID 70 (T): 1.337 0.594 ----- -2.472 -1.858 0.356 RESID 71 (G): 0.177 ----- ----- -1.787 ----- 0.624 RESID 72 (H): -2.443 0.075 ----- -3.353 -0.831 0.393 RESID 73 (F): -2.840 0.098 ----- -3.376 -3.108 -0.076 RESID 74 (K): 2.075 -0.212 ----- -2.010 -3.709 0.425 RESID 75 (G): 1.617 ----- ----- -1.560 ----- -0.015 RESID 76 (L): -1.113 -0.518 ----- -1.339 -3.760 0.139 RESID 77 (V): -0.675 -0.114 ----- -1.787 -1.558 0.563 RESID 78 (G): 1.376 ----- ----- -2.575 ----- -0.043 RESID 79 (K): -1.135 -0.147 ----- -1.424 -2.309 0.001 RESID 80 (D): 3.189 -0.656 ----- -1.417 -4.682 0.419 RESID 81 (T): 5.592 -0.542 ----- -0.898 -3.863 0.182 RESID 82 (R): 9.139 -0.406 ----- -2.436 -3.381 -0.092 RESID 83 (V): 3.573 -0.137 ----- -3.962 -5.053 0.354 RESID 84 (F): -1.792 0.193 ----- -0.872 0.329 0.251 RESID 85 (I): -1.757 0.271 ----- -4.807 -1.913 0.695 RESID 86 (E): 0.277 -0.484 ----- -2.701 -1.428 0.821 RESID 87 (L): 0.341 -0.494 ----- -2.768 -2.867 -0.055 RESID 88 (D): 3.460 -0.144 ----- -3.848 -4.114 0.101 RESID 89 (E): 0.005 0.072 ----- -3.331 -2.377 0.240 RESID 90 (N): -2.701 0.005 ----- -2.716 -2.481 -0.071 RESID 91 (A): -4.030 -0.112 ----- -2.053 -3.514 -0.146 RESID 92 (D): 1.041 -0.049 ----- -2.250 -3.803 0.002 RESID 93 (V): 0.371 -0.125 ----- -2.970 -1.837 0.028 RESID 94 (Q): -0.437 -0.072 ----- -2.675 -2.637 0.616 RESID 95 (V): -0.266 0.126 ----- -3.452 -3.393 -0.148 RESID 96 (F): -2.162 -0.078 ----- -2.551 -3.709 0.116 RESID 97 (I): 6.659 0.803 ----- -2.374 -3.000 0.626 RESID 98 (P): ----- -0.176 ----- -2.435 -1.120 ----- RESID 99 (Q): -1.822 -0.024 ----- -1.952 -2.642 0.737 RESID 100 (G): 1.385 ----- ----- -3.285 ----- -0.154 RESID 101 (E): -2.842 -0.019 ----- -3.029 -0.419 -0.200 RESID 102 (I): -1.175 -0.126 ----- -2.110 -1.930 0.329 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 99 Average Difference: -0.248 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 91 Average Difference: 0.042 +/- 0.360 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: 2.854 ppm Count: 100 Average Difference: 2.619 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 2.982 ppm Count: 91 Average Difference: 2.624 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 99 Average Difference: -0.113 +/- 0.473 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.535 -0.304 RESID 2 (A): CA 50.533 50.533 51.996 -1.463 RESID 2 (A): CB 16.644 16.644 19.482 -2.838 RESID 3 (Q): N 118.180 118.180 120.262 -2.082 RESID 3 (Q): HA 4.268 4.268 4.288 -0.020 RESID 3 (Q): CB 26.439 26.439 29.096 -2.657 RESID 3 (Q): H 8.579 8.579 8.616 -0.037 RESID 4 (D): N 120.328 120.328 118.552 1.776 RESID 4 (D): HA 4.497 4.497 4.771 -0.274 RESID 4 (D): CA 51.765 51.765 54.246 -2.481 RESID 4 (D): CB 38.522 38.522 40.129 -1.607 RESID 4 (D): H 8.061 8.061 7.908 0.153 RESID 5 (G): N 109.114 109.114 108.534 0.580 RESID 5 (G): CA 43.030 43.030 45.791 -2.761 RESID 5 (G): H 8.322 8.322 8.419 -0.097 RESID 6 (K): N 120.397 120.397 121.047 -0.650 RESID 6 (K): HA 4.297 4.297 4.524 -0.227 RESID 6 (K): CA 53.319 53.319 56.276 -2.958 RESID 6 (K): CB 30.441 30.441 34.002 -3.561 RESID 6 (K): H 8.030 8.030 7.601 0.429 RESID 7 (E): N 122.113 122.113 125.211 -3.098 RESID 7 (E): HA 4.295 4.295 4.403 -0.108 RESID 7 (E): CA 53.287 53.287 56.125 -2.838 RESID 7 (E): CB 27.757 27.757 30.361 -2.604 RESID 7 (E): H 8.464 8.464 8.715 -0.251 RESID 8 (T): N 114.459 114.459 109.050 5.409 RESID 8 (T): HA 4.543 4.543 4.940 -0.397 RESID 8 (T): CA 57.966 57.966 59.598 -1.632 RESID 8 (T): CB 68.123 68.123 72.118 -3.995 RESID 8 (T): H 7.984 7.984 7.550 0.434 RESID 9 (T): N 116.229 116.229 112.451 3.778 RESID 9 (T): HA 4.584 4.584 5.045 -0.461 RESID 9 (T): CA 58.575 58.575 60.350 -1.775 RESID 9 (T): CB 67.866 67.866 70.719 -2.853 RESID 9 (T): H 8.140 8.140 7.990 0.150 RESID 10 (T): N 118.509 118.509 116.061 2.448 RESID 10 (T): HA 4.563 4.563 4.544 0.019 RESID 10 (T): CA 59.364 59.364 61.426 -2.062 RESID 10 (T): CB 68.411 68.411 71.005 -2.594 RESID 10 (T): H 8.544 8.544 7.977 0.567 RESID 11 (I): N 126.772 126.772 125.318 1.454 RESID 11 (I): HA 4.025 4.025 4.507 -0.482 RESID 11 (I): CA 57.323 57.323 60.076 -2.753 RESID 11 (I): CB 36.340 36.340 40.912 -4.572 RESID 11 (I): H 8.595 8.595 8.019 0.576 RESID 12 (R): N 125.922 125.922 127.356 -1.434 RESID 12 (R): HA 4.993 4.993 4.876 0.117 RESID 12 (R): CA 50.890 50.890 53.826 -2.936 RESID 12 (R): CB 30.964 30.964 34.419 -3.455 RESID 12 (R): H 8.031 8.031 8.409 -0.378 RESID 13 (L): N 126.771 126.771 125.864 0.907 RESID 13 (L): HA 4.943 4.943 4.644 0.299 RESID 13 (L): CA 50.626 50.626 54.111 -3.485 RESID 13 (L): CB 42.033 42.033 44.624 -2.591 RESID 13 (L): H 8.828 8.828 9.117 -0.289 RESID 14 (I): N 123.438 123.438 121.009 2.429 RESID 14 (I): HA 4.177 4.177 4.698 -0.521 RESID 14 (I): CA 58.514 58.514 60.348 -1.834 RESID 14 (I): CB 38.667 38.667 40.390 -1.723 RESID 14 (I): H 8.847 8.847 9.199 -0.352 RESID 15 (N): N 123.130 123.130 125.161 -2.031 RESID 15 (N): HA 4.880 4.880 4.839 0.041 RESID 15 (N): CA 48.668 48.668 51.605 -2.937 RESID 15 (N): CB 34.821 34.821 38.305 -3.484 RESID 15 (N): H 8.446 8.446 9.028 -0.582 RESID 16 (Q): N 125.061 125.061 121.772 3.289 RESID 16 (Q): HA 4.531 4.531 3.701 0.830 RESID 16 (Q): CA 52.160 52.160 55.210 -3.050 RESID 16 (Q): CB 26.904 26.904 26.937 -0.033 RESID 16 (Q): H 9.063 9.063 7.918 1.145 RESID 17 (T): N 110.936 110.936 111.384 -0.448 RESID 17 (T): HA 4.415 4.415 4.428 -0.013 RESID 17 (T): CA 58.240 58.240 59.335 -1.095 RESID 17 (T): CB 67.913 67.913 70.461 -2.548 RESID 17 (T): H 7.765 7.765 8.130 -0.365 RESID 18 (Y): N 112.380 112.380 118.703 -6.323 RESID 18 (Y): HA 4.355 4.355 4.411 -0.056 RESID 18 (Y): CA 54.029 54.029 57.868 -3.839 RESID 18 (Y): CB 34.567 34.567 37.998 -3.431 RESID 18 (Y): H 6.950 6.950 8.289 -1.339 RESID 19 (F): N 119.710 119.710 113.060 6.650 RESID 19 (F): HA 4.996 4.996 4.539 0.457 RESID 19 (F): CA 52.010 52.010 54.161 -2.151 RESID 19 (F): CB 38.471 38.471 40.050 -1.579 RESID 19 (F): H 8.014 8.014 6.447 1.567 RESID 20 (N): N 117.921 117.921 117.089 0.832 RESID 20 (N): HA 4.689 4.689 4.969 -0.280 RESID 20 (N): CA 52.037 52.037 52.699 -0.662 RESID 20 (N): CB 36.306 36.306 40.922 -4.616 RESID 20 (N): H 8.724 8.724 8.450 0.274 RESID 21 (V): N 115.311 115.311 119.040 -3.729 RESID 21 (V): HA 4.884 4.884 4.957 -0.073 RESID 21 (V): CA 57.501 57.501 60.571 -3.070 RESID 21 (V): CB 31.845 31.845 36.086 -4.240 RESID 21 (V): H 8.186 8.186 9.160 -0.974 RESID 22 (K): N 119.772 119.772 121.260 -1.488 RESID 22 (K): HA 5.002 5.002 4.800 0.202 RESID 22 (K): CA 51.533 51.533 55.877 -4.344 RESID 22 (K): CB 34.265 34.265 33.233 1.032 RESID 22 (K): H 9.331 9.331 8.295 1.036 RESID 23 (N): N 116.781 116.781 114.396 2.385 RESID 23 (N): HA 4.203 4.203 4.735 -0.532 RESID 23 (N): CA 50.933 50.933 52.891 -1.958 RESID 23 (N): CB 34.520 34.520 38.461 -3.941 RESID 23 (N): H 8.573 8.573 8.031 0.542 RESID 24 (I): N 118.303 118.303 122.192 -3.889 RESID 24 (I): HA 4.744 4.744 4.528 0.216 RESID 24 (I): CA 57.544 57.544 61.126 -3.582 RESID 24 (I): CB 36.236 36.236 38.935 -2.699 RESID 24 (I): H 8.329 8.329 7.611 0.718 RESID 25 (K): N 129.189 129.189 126.783 2.406 RESID 25 (K): HA 4.886 4.886 5.188 -0.302 RESID 25 (K): CA 52.761 52.761 55.121 -2.360 RESID 25 (K): CB 31.647 31.647 35.718 -4.071 RESID 25 (K): H 9.102 9.102 8.960 0.142 RESID 26 (V): N 129.283 129.283 122.283 7.000 RESID 26 (V): HA 4.966 4.966 4.867 0.099 RESID 26 (V): CA 58.099 58.099 59.882 -1.783 RESID 26 (V): CB 31.370 31.370 36.391 -5.021 RESID 26 (V): H 9.057 9.057 8.540 0.517 RESID 27 (T): N 120.185 120.185 122.319 -2.134 RESID 27 (T): HA 5.542 5.542 5.211 0.331 RESID 27 (T): CA 56.977 56.977 61.745 -4.768 RESID 27 (T): CB 68.220 68.220 71.112 -2.892 RESID 27 (T): H 9.177 9.177 8.581 0.596 RESID 28 (W): N 123.046 123.046 123.168 -0.122 RESID 28 (W): HA 5.390 5.390 5.386 0.004 RESID 28 (W): CA 53.617 53.617 55.690 -2.073 RESID 28 (W): CB 29.962 29.962 31.091 -1.129 RESID 28 (W): H 8.787 8.787 8.309 0.478 RESID 29 (N): N 116.792 116.792 116.774 0.018 RESID 29 (N): HA 3.416 3.416 4.729 -1.313 RESID 29 (N): CA 51.265 51.265 52.681 -1.416 RESID 29 (N): CB 34.179 34.179 41.088 -6.909 RESID 29 (N): H 8.193 8.193 7.550 0.643 RESID 30 (D): N 118.710 118.710 120.936 -2.226 RESID 30 (D): HA 4.517 4.517 4.604 -0.087 RESID 30 (D): CA 51.462 51.462 55.959 -4.497 RESID 30 (D): CB 36.498 36.498 40.917 -4.420 RESID 30 (D): H 8.937 8.937 8.780 0.157 RESID 31 (G): N 106.542 106.542 106.764 -0.222 RESID 31 (G): CA 43.466 43.466 45.136 -1.670 RESID 31 (G): H 7.594 7.594 7.767 -0.173 RESID 32 (K): N 121.904 121.904 121.667 0.237 RESID 32 (K): HA 3.889 3.889 4.408 -0.519 RESID 32 (K): CA 52.825 52.825 54.599 -1.774 RESID 32 (K): CB 28.130 28.130 33.145 -5.015 RESID 32 (K): H 7.510 7.510 7.303 0.207 RESID 33 (E): N 119.124 119.124 123.822 -4.698 RESID 33 (E): HA 5.280 5.280 5.018 0.262 RESID 33 (E): CA 52.331 52.331 54.564 -2.233 RESID 33 (E): CB 31.709 31.709 32.751 -1.042 RESID 33 (E): H 7.843 7.843 8.395 -0.552 RESID 34 (Q): N 123.230 123.230 117.411 5.819 RESID 34 (Q): HA 4.423 4.423 4.764 -0.341 RESID 34 (Q): CA 52.297 52.297 54.880 -2.583 RESID 34 (Q): CB 30.242 30.242 32.062 -1.820 RESID 34 (Q): H 9.114 9.114 8.665 0.449 RESID 35 (T): N 119.194 119.194 111.328 7.866 RESID 35 (T): HA 5.241 5.241 5.332 -0.091 RESID 35 (T): CA 58.075 58.075 59.593 -1.518 RESID 35 (T): CB 67.936 67.936 71.923 -3.987 RESID 35 (T): H 8.397 8.397 8.190 0.207 RESID 36 (V): N 126.317 126.317 120.952 5.365 RESID 36 (V): HA 4.166 4.166 4.278 -0.112 RESID 36 (V): CA 58.296 58.296 59.990 -1.694 RESID 36 (V): CB 31.785 31.785 34.740 -2.955 RESID 36 (V): H 8.976 8.976 8.347 0.629 RESID 37 (N): N 126.536 126.536 125.103 1.433 RESID 37 (N): HA 4.361 4.361 4.481 -0.120 RESID 37 (N): CA 55.094 55.094 55.577 -0.483 RESID 37 (N): CB 35.754 35.754 38.688 -2.934 RESID 37 (N): H 8.974 8.974 8.824 0.150 RESID 38 (T): N 112.460 112.460 113.161 -0.701 RESID 38 (T): HA 4.850 4.850 4.613 0.237 RESID 38 (T): CA 58.536 58.536 61.612 -3.076 RESID 38 (T): CB 69.085 69.085 71.263 -2.178 RESID 38 (T): H 7.762 7.762 7.669 0.093 RESID 39 (L): N 126.316 126.316 126.737 -0.421 RESID 39 (L): HA 4.543 4.543 4.843 -0.300 RESID 39 (L): CA 51.785 51.785 53.806 -2.021 RESID 39 (L): CB 42.341 42.341 45.188 -2.847 RESID 39 (L): H 8.572 8.572 9.248 -0.676 RESID 40 (G): N 116.669 116.669 112.613 4.056 RESID 40 (G): CA 42.265 42.265 44.702 -2.437 RESID 40 (G): H 9.303 9.303 8.228 1.075 RESID 41 (S): N 113.384 113.384 116.589 -3.205 RESID 41 (S): HA 3.612 3.612 4.218 -0.606 RESID 41 (S): CA 56.211 56.211 60.112 -3.901 RESID 41 (S): CB 60.482 60.482 62.459 -1.977 RESID 41 (S): H 7.883 7.883 8.465 -0.582 RESID 42 (H): N 120.045 120.045 119.604 0.441 RESID 42 (H): HA 4.432 4.432 4.165 0.267 RESID 42 (H): CA 55.004 55.004 57.951 -2.947 RESID 42 (H): CB 23.445 23.445 28.610 -5.165 RESID 42 (H): H 7.882 7.882 9.206 -1.324 RESID 43 (D): N 119.308 119.308 119.030 0.278 RESID 43 (D): HA 5.037 5.037 4.751 0.286 RESID 43 (D): CA 50.078 50.078 54.603 -4.525 RESID 43 (D): CB 40.709 40.709 42.575 -1.866 RESID 43 (D): H 7.906 7.906 7.828 0.078 RESID 44 (S): N 111.544 111.544 113.335 -1.791 RESID 44 (S): HA 5.617 5.617 5.330 0.287 RESID 44 (S): CA 53.597 53.597 56.996 -3.399 RESID 44 (S): CB 65.207 65.207 66.540 -1.333 RESID 44 (S): H 8.396 8.396 8.384 0.012 RESID 45 (I): N 119.898 119.898 120.033 -0.135 RESID 45 (I): HA 4.510 4.510 4.540 -0.030 RESID 45 (I): CA 57.040 57.040 61.547 -4.506 RESID 45 (I): CB 39.246 39.246 42.286 -3.041 RESID 45 (I): H 8.726 8.726 8.955 -0.229 RESID 46 (D): N 123.866 123.866 127.022 -3.156 RESID 46 (D): HA 5.521 5.521 5.257 0.264 RESID 46 (D): CA 49.373 49.373 52.263 -2.890 RESID 46 (D): CB 40.812 40.812 43.370 -2.558 RESID 46 (D): H 7.891 7.891 8.245 -0.354 RESID 47 (F): N 116.649 116.649 120.288 -3.639 RESID 47 (F): HA 4.773 4.773 4.943 -0.170 RESID 47 (F): CA 53.088 53.088 55.809 -2.721 RESID 47 (F): CB 37.740 37.740 40.963 -3.223 RESID 47 (F): H 8.654 8.654 8.005 0.649 RESID 48 (S): N 114.033 114.033 120.174 -6.141 RESID 48 (S): HA 4.729 4.729 4.337 0.392 RESID 48 (S): CA 49.403 49.403 58.929 -9.526 RESID 48 (S): CB 61.957 61.957 63.824 -1.867 RESID 48 (S): H 8.667 8.667 8.570 0.097 RESID 49 (S): N 119.169 119.169 120.579 -1.410 RESID 49 (S): HA 4.357 4.357 4.464 -0.107 RESID 49 (S): CA 55.003 55.003 58.470 -3.467 RESID 49 (S): CB 61.708 61.708 64.275 -2.567 RESID 49 (S): H 8.644 8.644 8.320 0.324 RESID 50 (D): N 120.389 120.389 120.101 0.288 RESID 50 (D): HA 4.445 4.445 4.875 -0.430 RESID 50 (D): CA 52.432 52.432 54.286 -1.854 RESID 50 (D): CB 38.122 38.122 40.855 -2.733 RESID 50 (D): H 8.743 8.743 8.850 -0.107 RESID 51 (A): N 120.149 120.149 120.101 0.048 RESID 51 (A): HA 4.626 4.626 4.639 -0.013 RESID 51 (A): CA 48.702 48.702 52.257 -3.555 RESID 51 (A): CB 19.196 19.196 21.449 -2.253 RESID 51 (A): H 8.178 8.178 7.852 0.326 RESID 52 (G): N 106.575 106.575 108.796 -2.221 RESID 52 (G): CA 42.867 42.867 46.252 -3.385 RESID 52 (G): H 8.465 8.465 8.444 0.021 RESID 53 (S): N 111.247 111.247 115.506 -4.259 RESID 53 (S): HA 4.371 4.371 4.742 -0.371 RESID 53 (S): CA 55.270 55.270 57.346 -2.076 RESID 53 (S): CB 61.515 61.515 66.642 -5.127 RESID 53 (S): H 7.606 7.606 7.847 -0.241 RESID 54 (V): N 124.481 124.481 119.766 4.715 RESID 54 (V): HA 4.306 4.306 4.099 0.207 RESID 54 (V): CA 59.775 59.775 60.942 -1.167 RESID 54 (V): CB 29.693 29.693 34.685 -4.992 RESID 54 (V): H 8.587 8.587 8.282 0.305 RESID 55 (Y): N 122.616 122.616 115.999 6.617 RESID 55 (Y): HA 5.181 5.181 5.032 0.149 RESID 55 (Y): CA 53.682 53.682 56.075 -2.393 RESID 55 (Y): CB 36.877 36.877 39.250 -2.373 RESID 55 (Y): H 8.586 8.586 8.111 0.475 RESID 56 (K): N 121.197 121.197 118.589 2.608 RESID 56 (K): HA 4.756 4.756 4.767 -0.011 RESID 56 (K): CA 53.406 53.406 55.644 -2.237 RESID 56 (K): CB 32.473 32.473 36.181 -3.708 RESID 56 (K): H 7.276 7.276 7.511 -0.235 RESID 57 (M): N 122.040 122.040 120.859 1.181 RESID 57 (M): HA 5.440 5.440 5.215 0.225 RESID 57 (M): CA 52.893 52.893 56.037 -3.144 RESID 57 (M): CB 35.646 35.646 37.513 -1.867 RESID 57 (M): H 8.637 8.637 9.025 -0.388 RESID 58 (D): N 125.086 125.086 128.564 -3.478 RESID 58 (D): HA 5.740 5.740 5.026 0.714 RESID 58 (D): CA 50.784 50.784 53.756 -2.972 RESID 58 (D): CB 42.339 42.339 43.150 -0.811 RESID 58 (D): H 9.367 9.367 8.734 0.633 RESID 59 (V): N 120.817 120.817 124.755 -3.938 RESID 59 (V): HA 5.058 5.058 4.459 0.599 RESID 59 (V): CA 58.103 58.103 61.587 -3.484 RESID 59 (V): CB 33.782 33.782 33.582 0.200 RESID 59 (V): H 8.890 8.890 8.674 0.216 RESID 60 (T): N 120.028 120.028 119.067 0.961 RESID 60 (T): HA 5.125 5.125 5.231 -0.106 RESID 60 (T): CA 56.923 56.923 61.283 -4.360 RESID 60 (T): CB 68.946 68.946 71.072 -2.126 RESID 60 (T): H 8.578 8.578 8.624 -0.046 RESID 61 (G): N 108.812 108.812 112.683 -3.871 RESID 61 (G): CA 43.194 43.194 44.740 -1.546 RESID 61 (G): H 7.330 7.330 8.134 -0.804 RESID 62 (T): N 111.342 111.342 113.694 -2.352 RESID 62 (T): HA 5.333 5.333 5.086 0.247 RESID 62 (T): CA 57.514 57.514 60.828 -3.314 RESID 62 (T): CB 69.348 69.348 72.516 -3.167 RESID 62 (T): H 8.013 8.013 7.587 0.426 RESID 63 (T): N 115.003 115.003 116.713 -1.710 RESID 63 (T): HA 4.751 4.751 4.538 0.213 RESID 63 (T): CA 58.700 58.700 60.506 -1.806 RESID 63 (T): CB 68.654 68.654 69.944 -1.290 RESID 63 (T): H 9.432 9.432 8.625 0.807 RESID 64 (Q): N 120.671 120.671 120.378 0.293 RESID 64 (Q): HA 3.842 3.842 4.014 -0.172 RESID 64 (Q): CA 56.272 56.272 58.514 -2.242 RESID 64 (Q): CB 26.086 26.086 28.602 -2.516 RESID 64 (Q): H 8.037 8.037 8.368 -0.331 RESID 65 (S): N 110.096 110.096 112.466 -2.370 RESID 65 (S): HA 4.351 4.351 4.272 0.079 RESID 65 (S): CA 55.577 55.577 59.307 -3.730 RESID 65 (S): CB 60.350 60.350 63.414 -3.064 RESID 65 (S): H 7.670 7.670 7.854 -0.184 RESID 66 (G): N 109.466 109.466 109.160 0.306 RESID 66 (G): CA 42.650 42.650 44.867 -2.217 RESID 66 (G): H 7.810 7.810 7.566 0.244 RESID 67 (E): N 121.149 121.149 120.839 0.310 RESID 67 (E): HA 4.303 4.303 4.354 -0.051 RESID 67 (E): CA 53.919 53.919 55.788 -1.869 RESID 67 (E): CB 27.030 27.030 31.386 -4.356 RESID 67 (E): H 7.518 7.518 7.910 -0.392 RESID 68 (K): N 124.553 124.553 125.124 -0.571 RESID 68 (K): HA 4.886 4.886 4.792 0.094 RESID 68 (K): CA 53.002 53.002 55.132 -2.130 RESID 68 (K): CB 31.499 31.499 33.539 -2.040 RESID 68 (K): H 8.631 8.631 8.408 0.223 RESID 69 (F): N 119.363 119.363 125.005 -5.642 RESID 69 (F): HA 5.162 5.162 4.930 0.232 RESID 69 (F): CA 52.610 52.610 55.458 -2.848 RESID 69 (F): CB 39.531 39.531 39.982 -0.451 RESID 69 (F): H 8.180 8.180 8.456 -0.276 RESID 70 (T): N 113.468 113.468 112.817 0.651 RESID 70 (T): HA 5.331 5.331 4.969 0.362 RESID 70 (T): CA 57.694 57.694 60.117 -2.423 RESID 70 (T): CB 69.969 69.969 72.658 -2.689 RESID 70 (T): H 8.623 8.623 8.398 0.225 RESID 71 (G): N 110.469 110.469 109.946 0.523 RESID 71 (G): CA 42.758 42.758 44.547 -1.789 RESID 71 (G): H 8.955 8.955 8.245 0.710 RESID 72 (H): N 121.565 121.565 117.960 3.605 RESID 72 (H): HA 5.286 5.286 4.481 0.805 RESID 72 (H): CA 51.920 51.920 56.771 -4.851 RESID 72 (H): CB 28.409 28.409 27.257 1.152 RESID 72 (H): H 8.162 8.162 7.991 0.171 RESID 73 (F): N 122.114 122.114 122.815 -0.701 RESID 73 (F): HA 4.994 4.994 4.983 0.011 RESID 73 (F): CA 54.002 54.002 57.377 -3.375 RESID 73 (F): CB 40.278 40.278 44.074 -3.796 RESID 73 (F): H 9.117 9.117 8.777 0.340 RESID 74 (K): N 122.834 122.834 119.980 2.854 RESID 74 (K): HA 4.876 4.876 4.760 0.116 RESID 74 (K): CA 52.801 52.801 55.225 -2.424 RESID 74 (K): CB 32.741 32.741 35.581 -2.841 RESID 74 (K): H 8.889 8.889 8.543 0.346 RESID 75 (G): N 109.821 109.821 108.435 1.386 RESID 75 (G): CA 44.235 44.235 45.707 -1.472 RESID 75 (G): H 8.418 8.418 8.522 -0.104 RESID 76 (L): N 119.557 119.557 118.944 0.613 RESID 76 (L): HA 4.340 4.340 4.472 -0.132 RESID 76 (L): CA 52.374 52.374 54.229 -1.855 RESID 76 (L): CB 39.659 39.659 43.252 -3.593 RESID 76 (L): H 7.893 7.893 7.907 -0.014 RESID 77 (V): N 118.411 118.411 117.146 1.265 RESID 77 (V): HA 4.393 4.393 4.483 -0.090 RESID 77 (V): CA 58.445 58.445 60.337 -1.892 RESID 77 (V): CB 32.212 32.212 34.662 -2.450 RESID 77 (V): H 8.583 8.583 8.224 0.359 RESID 78 (G): N 111.284 111.284 108.016 3.268 RESID 78 (G): CA 41.998 41.998 44.478 -2.480 RESID 78 (G): H 8.218 8.218 8.374 -0.156 RESID 79 (K): N 120.895 120.895 120.423 0.472 RESID 79 (K): HA 4.277 4.277 4.226 0.051 RESID 79 (K): CA 54.451 54.451 56.711 -2.260 RESID 79 (K): CB 30.277 30.277 32.654 -2.377 RESID 79 (K): H 8.347 8.347 8.518 -0.171 RESID 80 (D): N 119.681 119.681 115.069 4.612 RESID 80 (D): HA 4.807 4.807 5.405 -0.598 RESID 80 (D): CA 51.234 51.234 52.251 -1.016 RESID 80 (D): CB 39.024 39.024 44.348 -5.324 RESID 80 (D): H 7.993 7.993 7.475 0.518 RESID 81 (T): N 118.659 118.659 113.199 5.460 RESID 81 (T): HA 4.076 4.076 4.582 -0.506 RESID 81 (T): CA 60.371 60.371 61.426 -1.055 RESID 81 (T): CB 67.694 67.694 71.910 -4.216 RESID 81 (T): H 8.002 8.002 8.621 -0.619 RESID 82 (R): N 127.944 127.944 122.674 5.270 RESID 82 (R): HA 4.597 4.597 5.329 -0.732 RESID 82 (R): CA 52.171 52.171 54.507 -2.336 RESID 82 (R): CB 29.608 29.608 34.071 -4.463 RESID 82 (R): H 8.183 8.183 8.283 -0.100 RESID 83 (V): N 121.617 121.617 118.718 2.899 RESID 83 (V): HA 4.064 4.064 4.127 -0.063 RESID 83 (V): CA 57.675 57.675 62.258 -4.583 RESID 83 (V): CB 30.315 30.315 34.784 -4.469 RESID 83 (V): H 8.639 8.639 8.291 0.348 RESID 84 (F): N 124.702 124.702 127.345 -2.643 RESID 84 (F): HA 4.967 4.967 4.839 0.128 RESID 84 (F): CA 53.799 53.799 54.355 -0.556 RESID 84 (F): CB 38.688 38.688 38.306 0.382 RESID 84 (F): H 9.198 9.198 8.814 0.384 RESID 85 (I): N 123.027 123.027 124.440 -1.413 RESID 85 (I): HA 4.447 4.447 4.078 0.369 RESID 85 (I): CA 57.913 57.913 62.368 -4.455 RESID 85 (I): CB 35.870 35.870 37.650 -1.780 RESID 85 (I): H 8.650 8.650 8.596 0.054 RESID 86 (E): N 124.137 124.137 123.465 0.672 RESID 86 (E): HA 4.575 4.575 4.970 -0.395 RESID 86 (E): CA 51.531 51.531 54.228 -2.697 RESID 86 (E): CB 31.527 31.527 32.967 -1.440 RESID 86 (E): H 8.754 8.754 8.016 0.738 RESID 87 (L): N 120.087 120.087 119.823 0.264 RESID 87 (L): HA 4.861 4.861 5.293 -0.432 RESID 87 (L): CA 51.130 51.130 53.831 -2.701 RESID 87 (L): CB 41.260 41.260 44.002 -2.742 RESID 87 (L): H 8.394 8.394 8.486 -0.092 RESID 88 (D): N 123.072 123.072 120.533 2.539 RESID 88 (D): HA 4.659 4.659 4.823 -0.164 RESID 88 (D): CA 49.219 49.219 52.919 -3.700 RESID 88 (D): CB 39.107 39.107 43.688 -4.581 RESID 88 (D): H 8.770 8.770 8.755 0.015 RESID 89 (E): N 117.437 117.437 118.009 -0.572 RESID 89 (E): HA 4.076 4.076 4.012 0.064 RESID 89 (E): CA 55.988 55.988 59.607 -3.619 RESID 89 (E): CB 26.162 26.162 28.648 -2.486 RESID 89 (E): H 9.033 9.033 8.880 0.153 RESID 90 (N): N 118.824 118.824 118.118 0.706 RESID 90 (N): HA 4.786 4.786 4.837 -0.051 RESID 90 (N): CA 50.170 50.170 52.678 -2.508 RESID 90 (N): CB 36.696 36.696 39.757 -3.061 RESID 90 (N): H 8.351 8.351 8.189 0.162 RESID 91 (A): N 118.167 118.167 121.334 -3.167 RESID 91 (A): HA 3.752 3.752 3.814 -0.062 RESID 91 (A): CA 51.255 51.255 53.140 -1.885 RESID 91 (A): CB 13.918 13.918 17.084 -3.166 RESID 91 (A): H 8.284 8.284 8.144 0.140 RESID 92 (D): N 118.574 118.574 118.642 -0.068 RESID 92 (D): HA 4.932 4.932 4.812 0.120 RESID 92 (D): CA 50.816 50.816 53.824 -3.008 RESID 92 (D): CB 39.170 39.170 43.583 -4.413 RESID 92 (D): H 8.215 8.215 8.095 0.120 RESID 93 (V): N 121.604 121.604 122.615 -1.011 RESID 93 (V): HA 4.069 4.069 4.333 -0.264 RESID 93 (V): CA 60.454 60.454 62.510 -2.056 RESID 93 (V): CB 28.988 28.988 30.863 -1.875 RESID 93 (V): H 8.440 8.440 8.623 -0.183 RESID 94 (Q): N 125.344 125.344 126.636 -1.292 RESID 94 (Q): HA 4.761 4.761 4.808 -0.047 RESID 94 (Q): CA 50.314 50.314 53.276 -2.962 RESID 94 (Q): CB 29.399 29.399 31.261 -1.862 RESID 94 (Q): H 8.958 8.958 8.665 0.293 RESID 95 (V): N 119.370 119.370 119.035 0.335 RESID 95 (V): HA 5.061 5.061 4.470 0.591 RESID 95 (V): CA 57.280 57.280 61.798 -4.518 RESID 95 (V): CB 30.926 30.926 32.635 -1.709 RESID 95 (V): H 8.420 8.420 8.550 -0.130 RESID 96 (F): N 126.219 126.219 128.393 -2.174 RESID 96 (F): HA 5.032 5.032 5.128 -0.096 RESID 96 (F): CA 53.890 53.890 56.134 -2.244 RESID 96 (F): CB 40.503 40.503 43.197 -2.694 RESID 96 (F): H 9.314 9.314 9.038 0.276 RESID 97 (I): N 123.424 123.424 114.924 8.500 RESID 97 (I): HA 4.814 4.814 4.076 0.738 RESID 97 (I): CA 55.066 55.066 56.954 -1.888 RESID 97 (I): CB 37.277 37.277 40.447 -3.170 RESID 97 (I): H 7.613 7.613 6.378 1.235 RESID 98 (P): HA 4.270 4.270 4.336 -0.066 RESID 98 (P): CA 59.998 59.998 62.742 -2.744 RESID 98 (P): CB 29.657 29.657 31.362 -1.705 RESID 99 (Q): N 121.028 121.028 123.038 -2.010 RESID 99 (Q): HA 4.455 4.455 4.501 -0.046 RESID 99 (Q): CA 52.620 52.620 54.461 -1.841 RESID 99 (Q): CB 28.443 28.443 31.189 -2.746 RESID 99 (Q): H 8.507 8.507 8.226 0.281 RESID 100 (G): N 110.029 110.029 109.164 0.865 RESID 100 (G): CA 42.628 42.628 44.887 -2.259 RESID 100 (G): H 8.356 8.356 8.031 0.325 RESID 101 (E): N 120.385 120.385 122.966 -2.581 RESID 101 (E): HA 4.291 4.291 4.474 -0.183 RESID 101 (E): CA 53.751 53.751 56.117 -2.366 RESID 101 (E): CB 27.830 27.830 28.909 -1.079 RESID 101 (E): H 8.378 8.378 8.518 -0.140 RESID 102 (I): N 120.838 120.838 118.688 2.150 RESID 102 (I): HA 4.166 4.166 4.438 -0.272 RESID 102 (I): CA 58.368 58.368 60.123 -1.755 RESID 102 (I): CB 36.713 36.713 37.597 -0.884 RESID 102 (I): H 8.168 8.168 7.743 0.425 N HA C CA CB H RESID 3 (Q): -2.082 -0.020 ----- ----- -2.657 -0.037 RESID 4 (D): 1.776 -0.274 ----- -2.481 -1.607 0.153 RESID 5 (G): 0.580 ----- ----- -2.761 ----- -0.097 RESID 6 (K): -0.650 -0.227 ----- -2.958 -3.561 0.429 RESID 7 (E): -3.098 -0.108 ----- -2.838 -2.604 -0.251 RESID 8 (T): 5.409 -0.397 ----- -1.632 -3.995 0.434 RESID 9 (T): 3.778 -0.461 ----- -1.775 -2.853 0.150 RESID 10 (T): 2.448 0.019 ----- -2.062 -2.594 0.567 RESID 11 (I): 1.454 -0.482 ----- -2.753 -4.572 0.576 RESID 12 (R): -1.434 0.117 ----- -2.936 -3.455 -0.378 RESID 13 (L): 0.907 0.299 ----- -3.485 -2.591 -0.289 RESID 14 (I): 2.429 -0.521 ----- -1.834 -1.723 -0.352 RESID 15 (N): -2.031 0.041 ----- -2.937 -3.484 -0.582 RESID 16 (Q): 3.289 0.830 ----- -3.050 -0.033 1.145 RESID 17 (T): -0.448 -0.013 ----- -1.095 -2.548 -0.365 RESID 18 (Y): -6.323 -0.056 ----- -3.839 -3.431 -1.339 RESID 19 (F): 6.650 0.457 ----- -2.151 -1.579 1.567 RESID 20 (N): 0.832 -0.280 ----- -0.662 -4.616 0.274 RESID 21 (V): -3.729 -0.073 ----- -3.070 -4.240 -0.974 RESID 22 (K): -1.488 0.202 ----- -4.344 1.032 1.036 RESID 23 (N): 2.385 -0.532 ----- -1.958 -3.941 0.542 RESID 24 (I): -3.889 0.216 ----- -3.582 -2.699 0.718 RESID 25 (K): 2.406 -0.302 ----- -2.360 -4.071 0.142 RESID 26 (V): 7.000 0.099 ----- -1.783 -5.021 0.517 RESID 27 (T): -2.134 0.331 ----- -4.768 -2.892 0.596 RESID 28 (W): -0.122 0.004 ----- -2.073 -1.129 0.478 RESID 29 (N): 0.018 -1.313 ----- -1.416 -6.909 0.643 RESID 30 (D): -2.226 -0.087 ----- -4.497 -4.420 0.157 RESID 31 (G): -0.222 ----- ----- -1.670 ----- -0.173 RESID 32 (K): 0.237 -0.519 ----- -1.774 -5.015 0.207 RESID 33 (E): -4.698 0.262 ----- -2.233 -1.042 -0.552 RESID 34 (Q): 5.819 -0.341 ----- -2.583 -1.820 0.449 RESID 35 (T): 7.866 -0.091 ----- -1.518 -3.987 0.207 RESID 36 (V): 5.365 -0.112 ----- -1.694 -2.955 0.629 RESID 37 (N): 1.433 -0.120 ----- -0.483 -2.934 0.150 RESID 38 (T): -0.701 0.237 ----- -3.076 -2.178 0.093 RESID 39 (L): -0.421 -0.300 ----- -2.021 -2.847 -0.676 RESID 40 (G): 4.056 ----- ----- -2.437 ----- 1.075 RESID 41 (S): -3.205 -0.606 ----- -3.901 -1.977 -0.582 RESID 42 (H): 0.441 0.267 ----- -2.947 -5.165 -1.324 RESID 43 (D): 0.278 0.286 ----- -4.525 -1.866 0.078 RESID 44 (S): -1.791 0.287 ----- -3.399 -1.333 0.012 RESID 45 (I): -0.135 -0.030 ----- -4.506 -3.041 -0.229 RESID 46 (D): -3.156 0.264 ----- -2.890 -2.558 -0.354 RESID 47 (F): -3.639 -0.170 ----- -2.721 -3.223 0.649 RESID 48 (S): -6.141 0.392 ----- -9.526 -1.867 0.097 RESID 49 (S): -1.410 -0.107 ----- -3.467 -2.567 0.324 RESID 50 (D): 0.288 -0.430 ----- -1.854 -2.733 -0.107 RESID 51 (A): 0.048 -0.013 ----- -3.555 -2.253 0.326 RESID 52 (G): -2.221 ----- ----- -3.385 ----- 0.021 RESID 53 (S): -4.259 -0.371 ----- -2.076 -5.127 -0.241 RESID 54 (V): 4.715 0.207 ----- -1.167 -4.992 0.305 RESID 55 (Y): 6.617 0.149 ----- -2.393 -2.373 0.475 RESID 56 (K): 2.608 -0.011 ----- -2.237 -3.708 -0.235 RESID 57 (M): 1.181 0.225 ----- -3.144 -1.867 -0.388 RESID 58 (D): -3.478 0.714 ----- -2.972 -0.811 0.633 RESID 59 (V): -3.938 0.599 ----- -3.484 0.200 0.216 RESID 60 (T): 0.961 -0.106 ----- -4.360 -2.126 -0.046 RESID 61 (G): -3.871 ----- ----- -1.546 ----- -0.804 RESID 62 (T): -2.352 0.247 ----- -3.314 -3.167 0.426 RESID 63 (T): -1.710 0.213 ----- -1.806 -1.290 0.807 RESID 64 (Q): 0.293 -0.172 ----- -2.242 -2.516 -0.331 RESID 65 (S): -2.370 0.079 ----- -3.730 -3.064 -0.184 RESID 66 (G): 0.306 ----- ----- -2.217 ----- 0.244 RESID 67 (E): 0.310 -0.051 ----- -1.869 -4.356 -0.392 RESID 68 (K): -0.571 0.094 ----- -2.130 -2.040 0.223 RESID 69 (F): -5.642 0.232 ----- -2.848 -0.451 -0.276 RESID 70 (T): 0.651 0.362 ----- -2.423 -2.689 0.225 RESID 71 (G): 0.523 ----- ----- -1.789 ----- 0.710 RESID 72 (H): 3.605 0.805 ----- -4.851 1.152 0.171 RESID 73 (F): -0.701 0.011 ----- -3.375 -3.796 0.340 RESID 74 (K): 2.854 0.116 ----- -2.424 -2.841 0.346 RESID 75 (G): 1.386 ----- ----- -1.472 ----- -0.104 RESID 76 (L): 0.613 -0.132 ----- -1.855 -3.593 -0.014 RESID 77 (V): 1.265 -0.090 ----- -1.892 -2.450 0.359 RESID 78 (G): 3.268 ----- ----- -2.480 ----- -0.156 RESID 79 (K): 0.472 0.051 ----- -2.260 -2.377 -0.171 RESID 80 (D): 4.612 -0.598 ----- -1.016 -5.324 0.518 RESID 81 (T): 5.460 -0.506 ----- -1.055 -4.216 -0.619 RESID 82 (R): 5.270 -0.732 ----- -2.336 -4.463 -0.100 RESID 83 (V): 2.899 -0.063 ----- -4.583 -4.469 0.348 RESID 84 (F): -2.643 0.128 ----- -0.556 0.382 0.384 RESID 85 (I): -1.413 0.369 ----- -4.455 -1.780 0.054 RESID 86 (E): 0.672 -0.395 ----- -2.697 -1.440 0.738 RESID 87 (L): 0.264 -0.432 ----- -2.701 -2.742 -0.092 RESID 88 (D): 2.539 -0.164 ----- -3.700 -4.581 0.015 RESID 89 (E): -0.572 0.064 ----- -3.619 -2.486 0.153 RESID 90 (N): 0.706 -0.051 ----- -2.508 -3.061 0.162 RESID 91 (A): -3.167 -0.062 ----- -1.885 -3.166 0.140 RESID 92 (D): -0.068 0.120 ----- -3.008 -4.413 0.120 RESID 93 (V): -1.011 -0.264 ----- -2.056 -1.875 -0.183 RESID 94 (Q): -1.292 -0.047 ----- -2.962 -1.862 0.293 RESID 95 (V): 0.335 0.591 ----- -4.518 -1.709 -0.130 RESID 96 (F): -2.174 -0.096 ----- -2.244 -2.694 0.276 RESID 97 (I): 8.500 0.738 ----- -1.888 -3.170 1.235 RESID 98 (P): ----- -0.066 ----- -2.744 -1.705 ----- RESID 99 (Q): -2.010 -0.046 ----- -1.841 -2.746 0.281 RESID 100 (G): 0.865 ----- ----- -2.259 ----- 0.325 RESID 101 (E): -2.581 -0.183 ----- -2.366 -1.079 -0.140 RESID 102 (I): 2.150 -0.272 ----- -1.755 -0.884 0.425 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 99 Average Difference: -0.302 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 91 Average Difference: 0.027 +/- 0.351 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: 2.916 ppm Count: 100 Average Difference: 2.658 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 3.102 ppm Count: 91 Average Difference: 2.749 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 99 Average Difference: -0.122 +/- 0.490 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.549 -0.318 RESID 2 (A): CA 50.533 50.533 51.686 -1.153 RESID 2 (A): CB 16.644 16.644 19.846 -3.201 RESID 3 (Q): N 118.180 118.180 119.657 -1.477 RESID 3 (Q): HA 4.268 4.268 4.181 0.087 RESID 3 (Q): CB 26.439 26.439 29.206 -2.767 RESID 3 (Q): H 8.579 8.579 8.580 -0.001 RESID 4 (D): N 120.328 120.328 118.081 2.247 RESID 4 (D): HA 4.497 4.497 4.855 -0.358 RESID 4 (D): CA 51.765 51.765 53.814 -2.049 RESID 4 (D): CB 38.522 38.522 42.397 -3.874 RESID 4 (D): H 8.061 8.061 8.151 -0.090 RESID 5 (G): N 109.114 109.114 111.347 -2.233 RESID 5 (G): CA 43.030 43.030 45.058 -2.028 RESID 5 (G): H 8.322 8.322 8.010 0.312 RESID 6 (K): N 120.397 120.397 122.430 -2.033 RESID 6 (K): HA 4.297 4.297 4.214 0.083 RESID 6 (K): CA 53.319 53.319 57.077 -3.758 RESID 6 (K): CB 30.441 30.441 31.737 -1.296 RESID 6 (K): H 8.030 8.030 8.414 -0.384 RESID 7 (E): N 122.113 122.113 122.497 -0.384 RESID 7 (E): HA 4.295 4.295 4.611 -0.316 RESID 7 (E): CA 53.287 53.287 55.897 -2.610 RESID 7 (E): CB 27.757 27.757 30.511 -2.754 RESID 7 (E): H 8.464 8.464 8.252 0.212 RESID 8 (T): N 114.459 114.459 112.303 2.156 RESID 8 (T): HA 4.543 4.543 4.291 0.252 RESID 8 (T): CA 57.966 57.966 60.878 -2.912 RESID 8 (T): CB 68.123 68.123 69.559 -1.436 RESID 8 (T): H 7.984 7.984 7.538 0.446 RESID 9 (T): N 116.229 116.229 113.881 2.348 RESID 9 (T): HA 4.584 4.584 4.421 0.163 RESID 9 (T): CA 58.575 58.575 61.243 -2.668 RESID 9 (T): CB 67.866 67.866 70.452 -2.586 RESID 9 (T): H 8.140 8.140 8.297 -0.157 RESID 10 (T): N 118.509 118.509 117.218 1.291 RESID 10 (T): HA 4.563 4.563 4.799 -0.236 RESID 10 (T): CA 59.364 59.364 61.536 -2.172 RESID 10 (T): CB 68.411 68.411 71.535 -3.124 RESID 10 (T): H 8.544 8.544 8.514 0.030 RESID 11 (I): N 126.772 126.772 121.445 5.327 RESID 11 (I): HA 4.025 4.025 4.556 -0.531 RESID 11 (I): CA 57.323 57.323 59.444 -2.121 RESID 11 (I): CB 36.340 36.340 41.574 -5.234 RESID 11 (I): H 8.595 8.595 8.554 0.041 RESID 12 (R): N 125.922 125.922 125.583 0.339 RESID 12 (R): HA 4.993 4.993 4.864 0.129 RESID 12 (R): CA 50.890 50.890 53.987 -3.097 RESID 12 (R): CB 30.964 30.964 33.648 -2.684 RESID 12 (R): H 8.031 8.031 8.515 -0.484 RESID 13 (L): N 126.771 126.771 126.870 -0.099 RESID 13 (L): HA 4.943 4.943 4.668 0.275 RESID 13 (L): CA 50.626 50.626 54.055 -3.429 RESID 13 (L): CB 42.033 42.033 44.260 -2.227 RESID 13 (L): H 8.828 8.828 9.022 -0.194 RESID 14 (I): N 123.438 123.438 121.648 1.790 RESID 14 (I): HA 4.177 4.177 4.634 -0.457 RESID 14 (I): CA 58.514 58.514 60.565 -2.051 RESID 14 (I): CB 38.667 38.667 41.461 -2.794 RESID 14 (I): H 8.847 8.847 8.631 0.216 RESID 15 (N): N 123.130 123.130 123.195 -0.065 RESID 15 (N): HA 4.880 4.880 5.007 -0.127 RESID 15 (N): CA 48.668 48.668 51.660 -2.992 RESID 15 (N): CB 34.821 34.821 38.547 -3.726 RESID 15 (N): H 8.446 8.446 9.056 -0.610 RESID 16 (Q): N 125.061 125.061 119.898 5.163 RESID 16 (Q): HA 4.531 4.531 3.324 1.207 RESID 16 (Q): CA 52.160 52.160 55.377 -3.217 RESID 16 (Q): CB 26.904 26.904 27.769 -0.865 RESID 16 (Q): H 9.063 9.063 7.747 1.316 RESID 17 (T): N 110.936 110.936 110.634 0.302 RESID 17 (T): HA 4.415 4.415 4.054 0.361 RESID 17 (T): CA 58.240 58.240 59.403 -1.163 RESID 17 (T): CB 67.913 67.913 70.019 -2.106 RESID 17 (T): H 7.765 7.765 6.911 0.854 RESID 18 (Y): N 112.380 112.380 117.726 -5.346 RESID 18 (Y): HA 4.355 4.355 4.685 -0.330 RESID 18 (Y): CA 54.029 54.029 55.525 -1.496 RESID 18 (Y): CB 34.567 34.567 37.369 -2.802 RESID 18 (Y): H 6.950 6.950 7.489 -0.539 RESID 19 (F): N 119.710 119.710 114.831 4.879 RESID 19 (F): HA 4.996 4.996 4.872 0.124 RESID 19 (F): CA 52.010 52.010 54.605 -2.595 RESID 19 (F): CB 38.471 38.471 40.411 -1.940 RESID 19 (F): H 8.014 8.014 6.451 1.563 RESID 20 (N): N 117.921 117.921 117.792 0.129 RESID 20 (N): HA 4.689 4.689 5.085 -0.396 RESID 20 (N): CA 52.037 52.037 52.319 -0.282 RESID 20 (N): CB 36.306 36.306 40.983 -4.678 RESID 20 (N): H 8.724 8.724 8.488 0.236 RESID 21 (V): N 115.311 115.311 116.435 -1.124 RESID 21 (V): HA 4.884 4.884 5.008 -0.124 RESID 21 (V): CA 57.501 57.501 60.153 -2.652 RESID 21 (V): CB 31.845 31.845 35.133 -3.288 RESID 21 (V): H 8.186 8.186 8.836 -0.650 RESID 22 (K): N 119.772 119.772 123.065 -3.293 RESID 22 (K): HA 5.002 5.002 4.766 0.236 RESID 22 (K): CA 51.533 51.533 55.554 -4.021 RESID 22 (K): CB 34.265 34.265 32.716 1.549 RESID 22 (K): H 9.331 9.331 8.202 1.129 RESID 23 (N): N 116.781 116.781 113.864 2.917 RESID 23 (N): HA 4.203 4.203 4.754 -0.551 RESID 23 (N): CA 50.933 50.933 52.533 -1.600 RESID 23 (N): CB 34.520 34.520 39.167 -4.647 RESID 23 (N): H 8.573 8.573 8.047 0.526 RESID 24 (I): N 118.303 118.303 120.989 -2.686 RESID 24 (I): HA 4.744 4.744 4.231 0.513 RESID 24 (I): CA 57.544 57.544 59.090 -1.546 RESID 24 (I): CB 36.236 36.236 37.976 -1.740 RESID 24 (I): H 8.329 8.329 8.153 0.176 RESID 25 (K): N 129.189 129.189 126.517 2.672 RESID 25 (K): HA 4.886 4.886 4.955 -0.069 RESID 25 (K): CA 52.761 52.761 54.703 -1.942 RESID 25 (K): CB 31.647 31.647 35.411 -3.764 RESID 25 (K): H 9.102 9.102 8.176 0.926 RESID 26 (V): N 129.283 129.283 124.576 4.707 RESID 26 (V): HA 4.966 4.966 4.604 0.362 RESID 26 (V): CA 58.099 58.099 59.719 -1.621 RESID 26 (V): CB 31.370 31.370 36.028 -4.658 RESID 26 (V): H 9.057 9.057 9.017 0.040 RESID 27 (T): N 120.185 120.185 120.763 -0.578 RESID 27 (T): HA 5.542 5.542 5.220 0.322 RESID 27 (T): CA 56.977 56.977 62.473 -5.496 RESID 27 (T): CB 68.220 68.220 71.898 -3.678 RESID 27 (T): H 9.177 9.177 8.548 0.629 RESID 28 (W): N 123.046 123.046 123.817 -0.771 RESID 28 (W): HA 5.390 5.390 5.331 0.059 RESID 28 (W): CA 53.617 53.617 55.942 -2.325 RESID 28 (W): CB 29.962 29.962 31.832 -1.870 RESID 28 (W): H 8.787 8.787 8.937 -0.150 RESID 29 (N): N 116.792 116.792 118.031 -1.239 RESID 29 (N): HA 3.416 3.416 4.768 -1.352 RESID 29 (N): CA 51.265 51.265 52.306 -1.041 RESID 29 (N): CB 34.179 34.179 41.295 -7.116 RESID 29 (N): H 8.193 8.193 7.397 0.796 RESID 30 (D): N 118.710 118.710 120.731 -2.021 RESID 30 (D): HA 4.517 4.517 4.584 -0.067 RESID 30 (D): CA 51.462 51.462 54.593 -3.131 RESID 30 (D): CB 36.498 36.498 39.731 -3.233 RESID 30 (D): H 8.937 8.937 8.642 0.295 RESID 31 (G): N 106.542 106.542 105.891 0.651 RESID 31 (G): CA 43.466 43.466 45.002 -1.536 RESID 31 (G): H 7.594 7.594 7.431 0.163 RESID 32 (K): N 121.904 121.904 123.043 -1.139 RESID 32 (K): HA 3.889 3.889 4.080 -0.191 RESID 32 (K): CA 52.825 52.825 55.601 -2.776 RESID 32 (K): CB 28.130 28.130 31.457 -3.327 RESID 32 (K): H 7.510 7.510 7.907 -0.397 RESID 33 (E): N 119.124 119.124 123.532 -4.408 RESID 33 (E): HA 5.280 5.280 4.981 0.299 RESID 33 (E): CA 52.331 52.331 54.786 -2.455 RESID 33 (E): CB 31.709 31.709 34.215 -2.506 RESID 33 (E): H 7.843 7.843 7.920 -0.077 RESID 34 (Q): N 123.230 123.230 117.789 5.441 RESID 34 (Q): HA 4.423 4.423 4.754 -0.331 RESID 34 (Q): CA 52.297 52.297 54.713 -2.416 RESID 34 (Q): CB 30.242 30.242 31.830 -1.588 RESID 34 (Q): H 9.114 9.114 8.812 0.302 RESID 35 (T): N 119.194 119.194 111.702 7.492 RESID 35 (T): HA 5.241 5.241 5.093 0.148 RESID 35 (T): CA 58.075 58.075 59.828 -1.753 RESID 35 (T): CB 67.936 67.936 72.140 -4.204 RESID 35 (T): H 8.397 8.397 8.318 0.079 RESID 36 (V): N 126.317 126.317 117.416 8.901 RESID 36 (V): HA 4.166 4.166 4.619 -0.453 RESID 36 (V): CA 58.296 58.296 59.325 -1.029 RESID 36 (V): CB 31.785 31.785 34.604 -2.819 RESID 36 (V): H 8.976 8.976 8.230 0.746 RESID 37 (N): N 126.536 126.536 120.032 6.504 RESID 37 (N): HA 4.361 4.361 4.595 -0.234 RESID 37 (N): CA 55.094 55.094 55.462 -0.368 RESID 37 (N): CB 35.754 35.754 38.710 -2.956 RESID 37 (N): H 8.974 8.974 8.766 0.208 RESID 38 (T): N 112.460 112.460 113.163 -0.703 RESID 38 (T): HA 4.850 4.850 4.940 -0.090 RESID 38 (T): CA 58.536 58.536 61.928 -3.392 RESID 38 (T): CB 69.085 69.085 71.847 -2.762 RESID 38 (T): H 7.762 7.762 7.777 -0.015 RESID 39 (L): N 126.316 126.316 125.819 0.497 RESID 39 (L): HA 4.543 4.543 4.684 -0.141 RESID 39 (L): CA 51.785 51.785 54.159 -2.374 RESID 39 (L): CB 42.341 42.341 45.860 -3.519 RESID 39 (L): H 8.572 8.572 9.225 -0.653 RESID 40 (G): N 116.669 116.669 112.421 4.248 RESID 40 (G): CA 42.265 42.265 44.083 -1.818 RESID 40 (G): H 9.303 9.303 8.176 1.127 RESID 41 (S): N 113.384 113.384 117.370 -3.986 RESID 41 (S): HA 3.612 3.612 4.162 -0.550 RESID 41 (S): CA 56.211 56.211 59.803 -3.592 RESID 41 (S): CB 60.482 60.482 63.355 -2.873 RESID 41 (S): H 7.883 7.883 8.511 -0.628 RESID 42 (H): N 120.045 120.045 119.685 0.360 RESID 42 (H): HA 4.432 4.432 4.132 0.300 RESID 42 (H): CA 55.004 55.004 58.319 -3.315 RESID 42 (H): CB 23.445 23.445 28.087 -4.643 RESID 42 (H): H 7.882 7.882 8.994 -1.112 RESID 43 (D): N 119.308 119.308 120.031 -0.723 RESID 43 (D): HA 5.037 5.037 4.722 0.315 RESID 43 (D): CA 50.078 50.078 55.520 -5.442 RESID 43 (D): CB 40.709 40.709 41.681 -0.972 RESID 43 (D): H 7.906 7.906 7.718 0.188 RESID 44 (S): N 111.544 111.544 113.284 -1.740 RESID 44 (S): HA 5.617 5.617 5.301 0.316 RESID 44 (S): CA 53.597 53.597 57.117 -3.520 RESID 44 (S): CB 65.207 65.207 66.949 -1.742 RESID 44 (S): H 8.396 8.396 8.399 -0.003 RESID 45 (I): N 119.898 119.898 120.386 -0.488 RESID 45 (I): HA 4.510 4.510 4.640 -0.130 RESID 45 (I): CA 57.040 57.040 60.529 -3.489 RESID 45 (I): CB 39.246 39.246 42.351 -3.105 RESID 45 (I): H 8.726 8.726 8.938 -0.212 RESID 46 (D): N 123.866 123.866 126.688 -2.822 RESID 46 (D): HA 5.521 5.521 5.552 -0.031 RESID 46 (D): CA 49.373 49.373 52.817 -3.444 RESID 46 (D): CB 40.812 40.812 43.397 -2.584 RESID 46 (D): H 7.891 7.891 8.300 -0.409 RESID 47 (F): N 116.649 116.649 121.427 -4.778 RESID 47 (F): HA 4.773 4.773 4.890 -0.117 RESID 47 (F): CA 53.088 53.088 55.844 -2.756 RESID 47 (F): CB 37.740 37.740 41.202 -3.462 RESID 47 (F): H 8.654 8.654 8.548 0.106 RESID 48 (S): N 114.033 114.033 117.864 -3.831 RESID 48 (S): HA 4.729 4.729 4.390 0.339 RESID 48 (S): CA 49.403 49.403 59.542 -10.139 RESID 48 (S): CB 61.957 61.957 63.688 -1.731 RESID 48 (S): H 8.667 8.667 8.549 0.118 RESID 49 (S): N 119.169 119.169 120.778 -1.609 RESID 49 (S): HA 4.357 4.357 4.166 0.191 RESID 49 (S): CA 55.003 55.003 57.970 -2.967 RESID 49 (S): CB 61.708 61.708 63.793 -2.085 RESID 49 (S): H 8.644 8.644 8.616 0.028 RESID 50 (D): N 120.389 120.389 126.680 -6.291 RESID 50 (D): HA 4.445 4.445 4.795 -0.350 RESID 50 (D): CA 52.432 52.432 54.168 -1.736 RESID 50 (D): CB 38.122 38.122 40.835 -2.713 RESID 50 (D): H 8.743 8.743 9.404 -0.661 RESID 51 (A): N 120.149 120.149 120.704 -0.555 RESID 51 (A): HA 4.626 4.626 4.606 0.020 RESID 51 (A): CA 48.702 48.702 50.777 -2.075 RESID 51 (A): CB 19.196 19.196 22.065 -2.869 RESID 51 (A): H 8.178 8.178 7.306 0.872 RESID 52 (G): N 106.575 106.575 104.978 1.597 RESID 52 (G): CA 42.867 42.867 45.772 -2.905 RESID 52 (G): H 8.465 8.465 8.789 -0.324 RESID 53 (S): N 111.247 111.247 112.252 -1.005 RESID 53 (S): HA 4.371 4.371 4.697 -0.326 RESID 53 (S): CA 55.270 55.270 57.106 -1.836 RESID 53 (S): CB 61.515 61.515 66.074 -4.559 RESID 53 (S): H 7.606 7.606 7.414 0.192 RESID 54 (V): N 124.481 124.481 121.759 2.722 RESID 54 (V): HA 4.306 4.306 4.175 0.131 RESID 54 (V): CA 59.775 59.775 61.457 -1.682 RESID 54 (V): CB 29.693 29.693 34.665 -4.972 RESID 54 (V): H 8.587 8.587 8.452 0.135 RESID 55 (Y): N 122.616 122.616 116.629 5.987 RESID 55 (Y): HA 5.181 5.181 5.176 0.005 RESID 55 (Y): CA 53.682 53.682 56.041 -2.359 RESID 55 (Y): CB 36.877 36.877 39.840 -2.963 RESID 55 (Y): H 8.586 8.586 8.148 0.438 RESID 56 (K): N 121.197 121.197 119.222 1.975 RESID 56 (K): HA 4.756 4.756 5.090 -0.334 RESID 56 (K): CA 53.406 53.406 55.407 -2.001 RESID 56 (K): CB 32.473 32.473 36.502 -4.029 RESID 56 (K): H 7.276 7.276 7.592 -0.316 RESID 57 (M): N 122.040 122.040 120.568 1.472 RESID 57 (M): HA 5.440 5.440 5.116 0.324 RESID 57 (M): CA 52.893 52.893 56.133 -3.240 RESID 57 (M): CB 35.646 35.646 37.720 -2.074 RESID 57 (M): H 8.637 8.637 9.030 -0.393 RESID 58 (D): N 125.086 125.086 126.581 -1.495 RESID 58 (D): HA 5.740 5.740 5.282 0.458 RESID 58 (D): CA 50.784 50.784 53.846 -3.062 RESID 58 (D): CB 42.339 42.339 43.612 -1.273 RESID 58 (D): H 9.367 9.367 8.506 0.861 RESID 59 (V): N 120.817 120.817 120.977 -0.160 RESID 59 (V): HA 5.058 5.058 4.528 0.530 RESID 59 (V): CA 58.103 58.103 59.948 -1.845 RESID 59 (V): CB 33.782 33.782 33.311 0.471 RESID 59 (V): H 8.890 8.890 8.488 0.402 RESID 60 (T): N 120.028 120.028 118.027 2.001 RESID 60 (T): HA 5.125 5.125 4.884 0.241 RESID 60 (T): CA 56.923 56.923 61.463 -4.540 RESID 60 (T): CB 68.946 68.946 69.659 -0.713 RESID 60 (T): H 8.578 8.578 8.340 0.238 RESID 61 (G): N 108.812 108.812 114.032 -5.220 RESID 61 (G): CA 43.194 43.194 42.866 0.328 RESID 61 (G): H 7.330 7.330 7.824 -0.494 RESID 62 (T): N 111.342 111.342 115.169 -3.827 RESID 62 (T): HA 5.333 5.333 5.230 0.103 RESID 62 (T): CA 57.514 57.514 61.062 -3.548 RESID 62 (T): CB 69.348 69.348 72.302 -2.954 RESID 62 (T): H 8.013 8.013 7.782 0.231 RESID 63 (T): N 115.003 115.003 115.875 -0.872 RESID 63 (T): HA 4.751 4.751 4.616 0.135 RESID 63 (T): CA 58.700 58.700 60.013 -1.313 RESID 63 (T): CB 68.654 68.654 70.063 -1.409 RESID 63 (T): H 9.432 9.432 8.731 0.701 RESID 64 (Q): N 120.671 120.671 121.433 -0.762 RESID 64 (Q): HA 3.842 3.842 4.033 -0.191 RESID 64 (Q): CA 56.272 56.272 59.341 -3.069 RESID 64 (Q): CB 26.086 26.086 28.454 -2.369 RESID 64 (Q): H 8.037 8.037 8.609 -0.572 RESID 65 (S): N 110.096 110.096 112.097 -2.001 RESID 65 (S): HA 4.351 4.351 4.356 -0.005 RESID 65 (S): CA 55.577 55.577 58.482 -2.905 RESID 65 (S): CB 60.350 60.350 63.255 -2.905 RESID 65 (S): H 7.670 7.670 8.233 -0.563 RESID 66 (G): N 109.466 109.466 109.549 -0.083 RESID 66 (G): CA 42.650 42.650 45.143 -2.493 RESID 66 (G): H 7.810 7.810 7.723 0.087 RESID 67 (E): N 121.149 121.149 121.035 0.114 RESID 67 (E): HA 4.303 4.303 4.304 -0.001 RESID 67 (E): CA 53.919 53.919 56.197 -2.278 RESID 67 (E): CB 27.030 27.030 30.741 -3.711 RESID 67 (E): H 7.518 7.518 8.094 -0.576 RESID 68 (K): N 124.553 124.553 125.114 -0.561 RESID 68 (K): HA 4.886 4.886 4.738 0.148 RESID 68 (K): CA 53.002 53.002 55.933 -2.931 RESID 68 (K): CB 31.499 31.499 34.381 -2.882 RESID 68 (K): H 8.631 8.631 8.512 0.119 RESID 69 (F): N 119.363 119.363 121.170 -1.807 RESID 69 (F): HA 5.162 5.162 5.033 0.129 RESID 69 (F): CA 52.610 52.610 55.670 -3.060 RESID 69 (F): CB 39.531 39.531 41.063 -1.532 RESID 69 (F): H 8.180 8.180 8.033 0.147 RESID 70 (T): N 113.468 113.468 112.468 1.000 RESID 70 (T): HA 5.331 5.331 5.015 0.316 RESID 70 (T): CA 57.694 57.694 59.590 -1.896 RESID 70 (T): CB 69.969 69.969 71.724 -1.755 RESID 70 (T): H 8.623 8.623 8.582 0.041 RESID 71 (G): N 110.469 110.469 109.236 1.233 RESID 71 (G): CA 42.758 42.758 44.980 -2.222 RESID 71 (G): H 8.955 8.955 7.881 1.074 RESID 72 (H): N 121.565 121.565 123.112 -1.547 RESID 72 (H): HA 5.286 5.286 4.814 0.472 RESID 72 (H): CA 51.920 51.920 56.106 -4.186 RESID 72 (H): CB 28.409 28.409 29.817 -1.408 RESID 72 (H): H 8.162 8.162 8.145 0.017 RESID 73 (F): N 122.114 122.114 124.753 -2.639 RESID 73 (F): HA 4.994 4.994 4.855 0.139 RESID 73 (F): CA 54.002 54.002 56.886 -2.884 RESID 73 (F): CB 40.278 40.278 43.098 -2.820 RESID 73 (F): H 9.117 9.117 9.291 -0.174 RESID 74 (K): N 122.834 122.834 121.090 1.744 RESID 74 (K): HA 4.876 4.876 5.065 -0.189 RESID 74 (K): CA 52.801 52.801 54.692 -1.891 RESID 74 (K): CB 32.741 32.741 35.491 -2.750 RESID 74 (K): H 8.889 8.889 8.568 0.321 RESID 75 (G): N 109.821 109.821 109.998 -0.177 RESID 75 (G): CA 44.235 44.235 45.870 -1.635 RESID 75 (G): H 8.418 8.418 8.400 0.018 RESID 76 (L): N 119.557 119.557 122.129 -2.572 RESID 76 (L): HA 4.340 4.340 4.787 -0.447 RESID 76 (L): CA 52.374 52.374 53.322 -0.948 RESID 76 (L): CB 39.659 39.659 44.647 -4.987 RESID 76 (L): H 7.893 7.893 7.685 0.208 RESID 77 (V): N 118.411 118.411 118.805 -0.394 RESID 77 (V): HA 4.393 4.393 4.504 -0.111 RESID 77 (V): CA 58.445 58.445 60.325 -1.880 RESID 77 (V): CB 32.212 32.212 33.647 -1.435 RESID 77 (V): H 8.583 8.583 8.273 0.310 RESID 78 (G): N 111.284 111.284 108.718 2.566 RESID 78 (G): CA 41.998 41.998 44.917 -2.919 RESID 78 (G): H 8.218 8.218 8.277 -0.059 RESID 79 (K): N 120.895 120.895 124.128 -3.233 RESID 79 (K): HA 4.277 4.277 4.501 -0.224 RESID 79 (K): CA 54.451 54.451 55.686 -1.235 RESID 79 (K): CB 30.277 30.277 32.670 -2.393 RESID 79 (K): H 8.347 8.347 8.354 -0.007 RESID 80 (D): N 119.681 119.681 117.183 2.498 RESID 80 (D): HA 4.807 4.807 5.248 -0.441 RESID 80 (D): CA 51.234 51.234 53.295 -2.061 RESID 80 (D): CB 39.024 39.024 43.447 -4.423 RESID 80 (D): H 7.993 7.993 7.721 0.272 RESID 81 (T): N 118.659 118.659 114.883 3.776 RESID 81 (T): HA 4.076 4.076 4.498 -0.422 RESID 81 (T): CA 60.371 60.371 61.657 -1.286 RESID 81 (T): CB 67.694 67.694 71.269 -3.575 RESID 81 (T): H 8.002 8.002 7.826 0.176 RESID 82 (R): N 127.944 127.944 126.421 1.523 RESID 82 (R): HA 4.597 4.597 5.276 -0.679 RESID 82 (R): CA 52.171 52.171 55.177 -3.006 RESID 82 (R): CB 29.608 29.608 31.908 -2.300 RESID 82 (R): H 8.183 8.183 8.524 -0.341 RESID 83 (V): N 121.617 121.617 118.780 2.837 RESID 83 (V): HA 4.064 4.064 4.190 -0.126 RESID 83 (V): CA 57.675 57.675 61.588 -3.913 RESID 83 (V): CB 30.315 30.315 34.745 -4.430 RESID 83 (V): H 8.639 8.639 8.191 0.448 RESID 84 (F): N 124.702 124.702 126.699 -1.997 RESID 84 (F): HA 4.967 4.967 4.815 0.152 RESID 84 (F): CA 53.799 53.799 54.620 -0.821 RESID 84 (F): CB 38.688 38.688 38.858 -0.170 RESID 84 (F): H 9.198 9.198 9.122 0.076 RESID 85 (I): N 123.027 123.027 125.518 -2.491 RESID 85 (I): HA 4.447 4.447 4.096 0.351 RESID 85 (I): CA 57.913 57.913 62.012 -4.099 RESID 85 (I): CB 35.870 35.870 37.565 -1.695 RESID 85 (I): H 8.650 8.650 8.156 0.494 RESID 86 (E): N 124.137 124.137 123.138 0.999 RESID 86 (E): HA 4.575 4.575 4.488 0.087 RESID 86 (E): CA 51.531 51.531 54.922 -3.391 RESID 86 (E): CB 31.527 31.527 32.369 -0.842 RESID 86 (E): H 8.754 8.754 7.827 0.927 RESID 87 (L): N 120.087 120.087 120.965 -0.878 RESID 87 (L): HA 4.861 4.861 5.029 -0.168 RESID 87 (L): CA 51.130 51.130 54.992 -3.862 RESID 87 (L): CB 41.260 41.260 43.094 -1.835 RESID 87 (L): H 8.394 8.394 8.414 -0.020 RESID 88 (D): N 123.072 123.072 119.416 3.656 RESID 88 (D): HA 4.659 4.659 4.806 -0.147 RESID 88 (D): CA 49.219 49.219 53.444 -4.225 RESID 88 (D): CB 39.107 39.107 42.946 -3.839 RESID 88 (D): H 8.770 8.770 8.526 0.244 RESID 89 (E): N 117.437 117.437 117.359 0.078 RESID 89 (E): HA 4.076 4.076 3.985 0.091 RESID 89 (E): CA 55.988 55.988 59.415 -3.427 RESID 89 (E): CB 26.162 26.162 28.574 -2.412 RESID 89 (E): H 9.033 9.033 8.839 0.194 RESID 90 (N): N 118.824 118.824 119.745 -0.921 RESID 90 (N): HA 4.786 4.786 4.875 -0.089 RESID 90 (N): CA 50.170 50.170 52.916 -2.746 RESID 90 (N): CB 36.696 36.696 39.997 -3.301 RESID 90 (N): H 8.351 8.351 8.132 0.219 RESID 91 (A): N 118.167 118.167 121.537 -3.370 RESID 91 (A): HA 3.752 3.752 3.952 -0.200 RESID 91 (A): CA 51.255 51.255 53.221 -1.966 RESID 91 (A): CB 13.918 13.918 18.202 -4.284 RESID 91 (A): H 8.284 8.284 8.225 0.059 RESID 92 (D): N 118.574 118.574 119.093 -0.519 RESID 92 (D): HA 4.932 4.932 4.902 0.030 RESID 92 (D): CA 50.816 50.816 53.334 -2.518 RESID 92 (D): CB 39.170 39.170 43.091 -3.921 RESID 92 (D): H 8.215 8.215 8.319 -0.104 RESID 93 (V): N 121.604 121.604 123.455 -1.851 RESID 93 (V): HA 4.069 4.069 4.003 0.066 RESID 93 (V): CA 60.454 60.454 62.978 -2.524 RESID 93 (V): CB 28.988 28.988 31.280 -2.292 RESID 93 (V): H 8.440 8.440 8.433 0.007 RESID 94 (Q): N 125.344 125.344 124.477 0.867 RESID 94 (Q): HA 4.761 4.761 4.622 0.139 RESID 94 (Q): CA 50.314 50.314 53.979 -3.665 RESID 94 (Q): CB 29.399 29.399 30.655 -1.256 RESID 94 (Q): H 8.958 8.958 7.742 1.216 RESID 95 (V): N 119.370 119.370 117.506 1.864 RESID 95 (V): HA 5.061 5.061 4.836 0.225 RESID 95 (V): CA 57.280 57.280 61.510 -4.230 RESID 95 (V): CB 30.926 30.926 34.593 -3.667 RESID 95 (V): H 8.420 8.420 8.411 0.009 RESID 96 (F): N 126.219 126.219 126.336 -0.117 RESID 96 (F): HA 5.032 5.032 5.169 -0.137 RESID 96 (F): CA 53.890 53.890 56.044 -2.154 RESID 96 (F): CB 40.503 40.503 43.640 -3.137 RESID 96 (F): H 9.314 9.314 9.495 -0.181 RESID 97 (I): N 123.424 123.424 115.264 8.160 RESID 97 (I): HA 4.814 4.814 4.153 0.661 RESID 97 (I): CA 55.066 55.066 56.931 -1.865 RESID 97 (I): CB 37.277 37.277 40.556 -3.279 RESID 97 (I): H 7.613 7.613 6.746 0.867 RESID 98 (P): HA 4.270 4.270 4.370 -0.100 RESID 98 (P): CA 59.998 59.998 62.668 -2.670 RESID 98 (P): CB 29.657 29.657 31.253 -1.596 RESID 99 (Q): N 121.028 121.028 123.119 -2.091 RESID 99 (Q): HA 4.455 4.455 4.513 -0.058 RESID 99 (Q): CA 52.620 52.620 54.907 -2.287 RESID 99 (Q): CB 28.443 28.443 31.529 -3.086 RESID 99 (Q): H 8.507 8.507 8.221 0.286 RESID 100 (G): N 110.029 110.029 109.130 0.899 RESID 100 (G): CA 42.628 42.628 46.032 -3.404 RESID 100 (G): H 8.356 8.356 8.385 -0.029 RESID 101 (E): N 120.385 120.385 124.239 -3.854 RESID 101 (E): HA 4.291 4.291 4.323 -0.032 RESID 101 (E): CA 53.751 53.751 56.630 -2.879 RESID 101 (E): CB 27.830 27.830 27.457 0.372 RESID 101 (E): H 8.378 8.378 8.761 -0.383 RESID 102 (I): N 120.838 120.838 116.499 4.339 RESID 102 (I): HA 4.166 4.166 4.514 -0.348 RESID 102 (I): CA 58.368 58.368 60.554 -2.186 RESID 102 (I): CB 36.713 36.713 38.882 -2.169 RESID 102 (I): H 8.168 8.168 7.884 0.284 N HA C CA CB H RESID 3 (Q): -1.477 0.087 ----- ----- -2.767 -0.001 RESID 4 (D): 2.247 -0.358 ----- -2.049 -3.874 -0.090 RESID 5 (G): -2.233 ----- ----- -2.028 ----- 0.312 RESID 6 (K): -2.033 0.083 ----- -3.758 -1.296 -0.384 RESID 7 (E): -0.384 -0.316 ----- -2.610 -2.754 0.212 RESID 8 (T): 2.156 0.252 ----- -2.912 -1.436 0.446 RESID 9 (T): 2.348 0.163 ----- -2.668 -2.586 -0.157 RESID 10 (T): 1.291 -0.236 ----- -2.172 -3.124 0.030 RESID 11 (I): 5.327 -0.531 ----- -2.121 -5.234 0.041 RESID 12 (R): 0.339 0.129 ----- -3.097 -2.684 -0.484 RESID 13 (L): -0.099 0.275 ----- -3.429 -2.227 -0.194 RESID 14 (I): 1.790 -0.457 ----- -2.051 -2.794 0.216 RESID 15 (N): -0.065 -0.127 ----- -2.992 -3.726 -0.610 RESID 16 (Q): 5.163 1.207 ----- -3.217 -0.865 1.316 RESID 17 (T): 0.302 0.361 ----- -1.163 -2.106 0.854 RESID 18 (Y): -5.346 -0.330 ----- -1.496 -2.802 -0.539 RESID 19 (F): 4.879 0.124 ----- -2.595 -1.940 1.563 RESID 20 (N): 0.129 -0.396 ----- -0.282 -4.678 0.236 RESID 21 (V): -1.124 -0.124 ----- -2.652 -3.288 -0.650 RESID 22 (K): -3.293 0.236 ----- -4.021 1.549 1.129 RESID 23 (N): 2.917 -0.551 ----- -1.600 -4.647 0.526 RESID 24 (I): -2.686 0.513 ----- -1.546 -1.740 0.176 RESID 25 (K): 2.672 -0.069 ----- -1.942 -3.764 0.926 RESID 26 (V): 4.707 0.362 ----- -1.621 -4.658 0.040 RESID 27 (T): -0.578 0.322 ----- -5.496 -3.678 0.629 RESID 28 (W): -0.771 0.059 ----- -2.325 -1.870 -0.150 RESID 29 (N): -1.239 -1.352 ----- -1.041 -7.116 0.796 RESID 30 (D): -2.021 -0.067 ----- -3.131 -3.233 0.295 RESID 31 (G): 0.651 ----- ----- -1.536 ----- 0.163 RESID 32 (K): -1.139 -0.191 ----- -2.776 -3.327 -0.397 RESID 33 (E): -4.408 0.299 ----- -2.455 -2.506 -0.077 RESID 34 (Q): 5.441 -0.331 ----- -2.416 -1.588 0.302 RESID 35 (T): 7.492 0.148 ----- -1.753 -4.204 0.079 RESID 36 (V): 8.901 -0.453 ----- -1.029 -2.819 0.746 RESID 37 (N): 6.504 -0.234 ----- -0.368 -2.956 0.208 RESID 38 (T): -0.703 -0.090 ----- -3.392 -2.762 -0.015 RESID 39 (L): 0.497 -0.141 ----- -2.374 -3.519 -0.653 RESID 40 (G): 4.248 ----- ----- -1.818 ----- 1.127 RESID 41 (S): -3.986 -0.550 ----- -3.592 -2.873 -0.628 RESID 42 (H): 0.360 0.300 ----- -3.315 -4.643 -1.112 RESID 43 (D): -0.723 0.315 ----- -5.442 -0.972 0.188 RESID 44 (S): -1.740 0.316 ----- -3.520 -1.742 -0.003 RESID 45 (I): -0.488 -0.130 ----- -3.489 -3.105 -0.212 RESID 46 (D): -2.822 -0.031 ----- -3.444 -2.584 -0.409 RESID 47 (F): -4.778 -0.117 ----- -2.756 -3.462 0.106 RESID 48 (S): -3.831 0.339 ----- -10.139 -1.731 0.118 RESID 49 (S): -1.609 0.191 ----- -2.967 -2.085 0.028 RESID 50 (D): -6.291 -0.350 ----- -1.736 -2.713 -0.661 RESID 51 (A): -0.555 0.020 ----- -2.075 -2.869 0.872 RESID 52 (G): 1.597 ----- ----- -2.905 ----- -0.324 RESID 53 (S): -1.005 -0.326 ----- -1.836 -4.559 0.192 RESID 54 (V): 2.722 0.131 ----- -1.682 -4.972 0.135 RESID 55 (Y): 5.987 0.005 ----- -2.359 -2.963 0.438 RESID 56 (K): 1.975 -0.334 ----- -2.001 -4.029 -0.316 RESID 57 (M): 1.472 0.324 ----- -3.240 -2.074 -0.393 RESID 58 (D): -1.495 0.458 ----- -3.062 -1.273 0.861 RESID 59 (V): -0.160 0.530 ----- -1.845 0.471 0.402 RESID 60 (T): 2.001 0.241 ----- -4.540 -0.713 0.238 RESID 61 (G): -5.220 ----- ----- 0.328 ----- -0.494 RESID 62 (T): -3.827 0.103 ----- -3.548 -2.954 0.231 RESID 63 (T): -0.872 0.135 ----- -1.313 -1.409 0.701 RESID 64 (Q): -0.762 -0.191 ----- -3.069 -2.369 -0.572 RESID 65 (S): -2.001 -0.005 ----- -2.905 -2.905 -0.563 RESID 66 (G): -0.083 ----- ----- -2.493 ----- 0.087 RESID 67 (E): 0.114 -0.001 ----- -2.278 -3.711 -0.576 RESID 68 (K): -0.561 0.148 ----- -2.931 -2.882 0.119 RESID 69 (F): -1.807 0.129 ----- -3.060 -1.532 0.147 RESID 70 (T): 1.000 0.316 ----- -1.896 -1.755 0.041 RESID 71 (G): 1.233 ----- ----- -2.222 ----- 1.074 RESID 72 (H): -1.547 0.472 ----- -4.186 -1.408 0.017 RESID 73 (F): -2.639 0.139 ----- -2.884 -2.820 -0.174 RESID 74 (K): 1.744 -0.189 ----- -1.891 -2.750 0.321 RESID 75 (G): -0.177 ----- ----- -1.635 ----- 0.018 RESID 76 (L): -2.572 -0.447 ----- -0.948 -4.987 0.208 RESID 77 (V): -0.394 -0.111 ----- -1.880 -1.435 0.310 RESID 78 (G): 2.566 ----- ----- -2.919 ----- -0.059 RESID 79 (K): -3.233 -0.224 ----- -1.235 -2.393 -0.007 RESID 80 (D): 2.498 -0.441 ----- -2.061 -4.423 0.272 RESID 81 (T): 3.776 -0.422 ----- -1.286 -3.575 0.176 RESID 82 (R): 1.523 -0.679 ----- -3.006 -2.300 -0.341 RESID 83 (V): 2.837 -0.126 ----- -3.913 -4.430 0.448 RESID 84 (F): -1.997 0.152 ----- -0.821 -0.170 0.076 RESID 85 (I): -2.491 0.351 ----- -4.099 -1.695 0.494 RESID 86 (E): 0.999 0.087 ----- -3.391 -0.842 0.927 RESID 87 (L): -0.878 -0.168 ----- -3.862 -1.835 -0.020 RESID 88 (D): 3.656 -0.147 ----- -4.225 -3.839 0.244 RESID 89 (E): 0.078 0.091 ----- -3.427 -2.412 0.194 RESID 90 (N): -0.921 -0.089 ----- -2.746 -3.301 0.219 RESID 91 (A): -3.370 -0.200 ----- -1.966 -4.284 0.059 RESID 92 (D): -0.519 0.030 ----- -2.518 -3.921 -0.104 RESID 93 (V): -1.851 0.066 ----- -2.524 -2.292 0.007 RESID 94 (Q): 0.867 0.139 ----- -3.665 -1.256 1.216 RESID 95 (V): 1.864 0.225 ----- -4.230 -3.667 0.009 RESID 96 (F): -0.117 -0.137 ----- -2.154 -3.137 -0.181 RESID 97 (I): 8.160 0.661 ----- -1.865 -3.279 0.867 RESID 98 (P): ----- -0.100 ----- -2.670 -1.596 ----- RESID 99 (Q): -2.091 -0.058 ----- -2.287 -3.086 0.286 RESID 100 (G): 0.899 ----- ----- -3.404 ----- -0.029 RESID 101 (E): -3.854 -0.032 ----- -2.879 0.372 -0.383 RESID 102 (I): 4.339 -0.348 ----- -2.186 -2.169 0.284 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 99 Average Difference: -0.216 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 91 Average Difference: 0.017 +/- 0.341 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: 2.905 ppm Count: 100 Average Difference: 2.612 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 3.035 ppm Count: 91 Average Difference: 2.720 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 99 Average Difference: -0.132 +/- 0.490 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.559 -0.328 RESID 2 (A): CA 50.533 50.533 51.238 -0.705 RESID 2 (A): CB 16.644 16.644 20.533 -3.889 RESID 3 (Q): N 118.180 118.180 117.761 0.419 RESID 3 (Q): HA 4.268 4.268 4.134 0.134 RESID 3 (Q): CB 26.439 26.439 29.096 -2.657 RESID 3 (Q): H 8.579 8.579 8.535 0.044 RESID 4 (D): N 120.328 120.328 116.400 3.928 RESID 4 (D): HA 4.497 4.497 4.767 -0.270 RESID 4 (D): CA 51.765 51.765 54.115 -2.350 RESID 4 (D): CB 38.522 38.522 41.434 -2.912 RESID 4 (D): H 8.061 8.061 8.198 -0.137 RESID 5 (G): N 109.114 109.114 107.564 1.550 RESID 5 (G): CA 43.030 43.030 45.381 -2.351 RESID 5 (G): H 8.322 8.322 8.065 0.257 RESID 6 (K): N 120.397 120.397 120.298 0.099 RESID 6 (K): HA 4.297 4.297 4.554 -0.257 RESID 6 (K): CA 53.319 53.319 55.958 -2.639 RESID 6 (K): CB 30.441 30.441 32.211 -1.770 RESID 6 (K): H 8.030 8.030 7.869 0.161 RESID 7 (E): N 122.113 122.113 123.074 -0.961 RESID 7 (E): HA 4.295 4.295 4.271 0.024 RESID 7 (E): CA 53.287 53.287 56.678 -3.391 RESID 7 (E): CB 27.757 27.757 30.043 -2.286 RESID 7 (E): H 8.464 8.464 8.707 -0.243 RESID 8 (T): N 114.459 114.459 111.630 2.829 RESID 8 (T): HA 4.543 4.543 5.105 -0.562 RESID 8 (T): CA 57.966 57.966 59.681 -1.715 RESID 8 (T): CB 68.123 68.123 72.110 -3.987 RESID 8 (T): H 7.984 7.984 7.525 0.459 RESID 9 (T): N 116.229 116.229 113.293 2.936 RESID 9 (T): HA 4.584 4.584 4.770 -0.186 RESID 9 (T): CA 58.575 58.575 60.047 -1.472 RESID 9 (T): CB 67.866 67.866 70.918 -3.052 RESID 9 (T): H 8.140 8.140 8.045 0.095 RESID 10 (T): N 118.509 118.509 114.040 4.469 RESID 10 (T): HA 4.563 4.563 4.726 -0.163 RESID 10 (T): CA 59.364 59.364 61.637 -2.273 RESID 10 (T): CB 68.411 68.411 72.572 -4.160 RESID 10 (T): H 8.544 8.544 8.102 0.442 RESID 11 (I): N 126.772 126.772 120.755 6.017 RESID 11 (I): HA 4.025 4.025 4.339 -0.314 RESID 11 (I): CA 57.323 57.323 59.513 -2.189 RESID 11 (I): CB 36.340 36.340 41.848 -5.508 RESID 11 (I): H 8.595 8.595 8.432 0.163 RESID 12 (R): N 125.922 125.922 125.591 0.331 RESID 12 (R): HA 4.993 4.993 4.750 0.243 RESID 12 (R): CA 50.890 50.890 54.700 -3.810 RESID 12 (R): CB 30.964 30.964 33.591 -2.627 RESID 12 (R): H 8.031 8.031 7.998 0.033 RESID 13 (L): N 126.771 126.771 127.241 -0.470 RESID 13 (L): HA 4.943 4.943 4.631 0.312 RESID 13 (L): CA 50.626 50.626 54.150 -3.524 RESID 13 (L): CB 42.033 42.033 42.493 -0.460 RESID 13 (L): H 8.828 8.828 8.771 0.057 RESID 14 (I): N 123.438 123.438 124.338 -0.900 RESID 14 (I): HA 4.177 4.177 4.684 -0.507 RESID 14 (I): CA 58.514 58.514 60.106 -1.592 RESID 14 (I): CB 38.667 38.667 40.377 -1.710 RESID 14 (I): H 8.847 8.847 8.558 0.289 RESID 15 (N): N 123.130 123.130 121.322 1.808 RESID 15 (N): HA 4.880 4.880 4.955 -0.075 RESID 15 (N): CA 48.668 48.668 51.774 -3.106 RESID 15 (N): CB 34.821 34.821 38.761 -3.940 RESID 15 (N): H 8.446 8.446 8.770 -0.324 RESID 16 (Q): N 125.061 125.061 121.946 3.115 RESID 16 (Q): HA 4.531 4.531 3.304 1.227 RESID 16 (Q): CA 52.160 52.160 55.039 -2.879 RESID 16 (Q): CB 26.904 26.904 26.742 0.162 RESID 16 (Q): H 9.063 9.063 8.079 0.984 RESID 17 (T): N 110.936 110.936 110.938 -0.002 RESID 17 (T): HA 4.415 4.415 4.407 0.008 RESID 17 (T): CA 58.240 58.240 59.606 -1.366 RESID 17 (T): CB 67.913 67.913 70.326 -2.413 RESID 17 (T): H 7.765 7.765 8.022 -0.257 RESID 18 (Y): N 112.380 112.380 118.095 -5.715 RESID 18 (Y): HA 4.355 4.355 4.752 -0.397 RESID 18 (Y): CA 54.029 54.029 54.908 -0.879 RESID 18 (Y): CB 34.567 34.567 37.884 -3.317 RESID 18 (Y): H 6.950 6.950 8.217 -1.267 RESID 19 (F): N 119.710 119.710 115.086 4.624 RESID 19 (F): HA 4.996 4.996 4.834 0.162 RESID 19 (F): CA 52.010 52.010 54.565 -2.555 RESID 19 (F): CB 38.471 38.471 40.421 -1.950 RESID 19 (F): H 8.014 8.014 6.638 1.376 RESID 20 (N): N 117.921 117.921 117.743 0.178 RESID 20 (N): HA 4.689 4.689 5.524 -0.835 RESID 20 (N): CA 52.037 52.037 52.066 -0.029 RESID 20 (N): CB 36.306 36.306 41.160 -4.854 RESID 20 (N): H 8.724 8.724 8.501 0.223 RESID 21 (V): N 115.311 115.311 114.991 0.320 RESID 21 (V): HA 4.884 4.884 5.145 -0.261 RESID 21 (V): CA 57.501 57.501 60.101 -2.600 RESID 21 (V): CB 31.845 31.845 35.560 -3.715 RESID 21 (V): H 8.186 8.186 8.844 -0.658 RESID 22 (K): N 119.772 119.772 122.207 -2.435 RESID 22 (K): HA 5.002 5.002 4.784 0.218 RESID 22 (K): CA 51.533 51.533 55.900 -4.367 RESID 22 (K): CB 34.265 34.265 33.619 0.646 RESID 22 (K): H 9.331 9.331 8.293 1.038 RESID 23 (N): N 116.781 116.781 114.747 2.034 RESID 23 (N): HA 4.203 4.203 4.785 -0.582 RESID 23 (N): CA 50.933 50.933 52.621 -1.688 RESID 23 (N): CB 34.520 34.520 38.798 -4.278 RESID 23 (N): H 8.573 8.573 8.206 0.367 RESID 24 (I): N 118.303 118.303 121.213 -2.910 RESID 24 (I): HA 4.744 4.744 4.263 0.481 RESID 24 (I): CA 57.544 57.544 61.557 -4.013 RESID 24 (I): CB 36.236 36.236 38.766 -2.530 RESID 24 (I): H 8.329 8.329 8.165 0.164 RESID 25 (K): N 129.189 129.189 127.821 1.368 RESID 25 (K): HA 4.886 4.886 5.105 -0.219 RESID 25 (K): CA 52.761 52.761 54.754 -1.993 RESID 25 (K): CB 31.647 31.647 35.667 -4.021 RESID 25 (K): H 9.102 9.102 8.759 0.343 RESID 26 (V): N 129.283 129.283 127.560 1.723 RESID 26 (V): HA 4.966 4.966 4.710 0.256 RESID 26 (V): CA 58.099 58.099 60.349 -2.250 RESID 26 (V): CB 31.370 31.370 34.861 -3.491 RESID 26 (V): H 9.057 9.057 8.776 0.281 RESID 27 (T): N 120.185 120.185 123.019 -2.834 RESID 27 (T): HA 5.542 5.542 5.338 0.204 RESID 27 (T): CA 56.977 56.977 61.737 -4.760 RESID 27 (T): CB 68.220 68.220 71.197 -2.977 RESID 27 (T): H 9.177 9.177 8.726 0.451 RESID 28 (W): N 123.046 123.046 122.575 0.471 RESID 28 (W): HA 5.390 5.390 5.327 0.062 RESID 28 (W): CA 53.617 53.617 55.942 -2.325 RESID 28 (W): CB 29.962 29.962 30.894 -0.932 RESID 28 (W): H 8.787 8.787 8.827 -0.040 RESID 29 (N): N 116.792 116.792 117.602 -0.810 RESID 29 (N): HA 3.416 3.416 4.669 -1.253 RESID 29 (N): CA 51.265 51.265 52.388 -1.123 RESID 29 (N): CB 34.179 34.179 41.097 -6.918 RESID 29 (N): H 8.193 8.193 7.639 0.554 RESID 30 (D): N 118.710 118.710 119.779 -1.069 RESID 30 (D): HA 4.517 4.517 4.852 -0.335 RESID 30 (D): CA 51.462 51.462 55.063 -3.601 RESID 30 (D): CB 36.498 36.498 40.954 -4.456 RESID 30 (D): H 8.937 8.937 8.509 0.428 RESID 31 (G): N 106.542 106.542 106.311 0.231 RESID 31 (G): CA 43.466 43.466 45.057 -1.591 RESID 31 (G): H 7.594 7.594 7.712 -0.118 RESID 32 (K): N 121.904 121.904 124.053 -2.149 RESID 32 (K): HA 3.889 3.889 3.983 -0.094 RESID 32 (K): CA 52.825 52.825 56.037 -3.212 RESID 32 (K): CB 28.130 28.130 31.295 -3.165 RESID 32 (K): H 7.510 7.510 7.936 -0.426 RESID 33 (E): N 119.124 119.124 122.612 -3.488 RESID 33 (E): HA 5.280 5.280 5.053 0.227 RESID 33 (E): CA 52.331 52.331 54.153 -1.822 RESID 33 (E): CB 31.709 31.709 33.777 -2.068 RESID 33 (E): H 7.843 7.843 7.793 0.050 RESID 34 (Q): N 123.230 123.230 117.686 5.544 RESID 34 (Q): HA 4.423 4.423 4.750 -0.327 RESID 34 (Q): CA 52.297 52.297 54.562 -2.265 RESID 34 (Q): CB 30.242 30.242 32.022 -1.780 RESID 34 (Q): H 9.114 9.114 8.939 0.175 RESID 35 (T): N 119.194 119.194 113.318 5.876 RESID 35 (T): HA 5.241 5.241 5.244 -0.003 RESID 35 (T): CA 58.075 58.075 60.009 -1.934 RESID 35 (T): CB 67.936 67.936 71.182 -3.246 RESID 35 (T): H 8.397 8.397 8.315 0.082 RESID 36 (V): N 126.317 126.317 124.165 2.152 RESID 36 (V): HA 4.166 4.166 4.083 0.083 RESID 36 (V): CA 58.296 58.296 60.998 -2.703 RESID 36 (V): CB 31.785 31.785 32.551 -0.766 RESID 36 (V): H 8.976 8.976 8.054 0.922 RESID 37 (N): N 126.536 126.536 119.860 6.676 RESID 37 (N): HA 4.361 4.361 4.535 -0.174 RESID 37 (N): CA 55.094 55.094 54.988 0.106 RESID 37 (N): CB 35.754 35.754 38.883 -3.128 RESID 37 (N): H 8.974 8.974 8.541 0.433 RESID 38 (T): N 112.460 112.460 112.734 -0.274 RESID 38 (T): HA 4.850 4.850 4.901 -0.051 RESID 38 (T): CA 58.536 58.536 62.075 -3.539 RESID 38 (T): CB 69.085 69.085 72.037 -2.952 RESID 38 (T): H 7.762 7.762 7.788 -0.026 RESID 39 (L): N 126.316 126.316 123.948 2.368 RESID 39 (L): HA 4.543 4.543 4.664 -0.121 RESID 39 (L): CA 51.785 51.785 54.534 -2.749 RESID 39 (L): CB 42.341 42.341 45.731 -3.390 RESID 39 (L): H 8.572 8.572 9.100 -0.528 RESID 40 (G): N 116.669 116.669 111.825 4.844 RESID 40 (G): CA 42.265 42.265 44.584 -2.318 RESID 40 (G): H 9.303 9.303 8.216 1.087 RESID 41 (S): N 113.384 113.384 115.997 -2.613 RESID 41 (S): HA 3.612 3.612 4.122 -0.510 RESID 41 (S): CA 56.211 56.211 59.826 -3.615 RESID 41 (S): CB 60.482 60.482 62.690 -2.208 RESID 41 (S): H 7.883 7.883 8.341 -0.458 RESID 42 (H): N 120.045 120.045 119.192 0.853 RESID 42 (H): HA 4.432 4.432 4.210 0.222 RESID 42 (H): CA 55.004 55.004 58.190 -3.186 RESID 42 (H): CB 23.445 23.445 28.638 -5.193 RESID 42 (H): H 7.882 7.882 8.768 -0.886 RESID 43 (D): N 119.308 119.308 119.274 0.034 RESID 43 (D): HA 5.037 5.037 4.712 0.326 RESID 43 (D): CA 50.078 50.078 55.921 -5.843 RESID 43 (D): CB 40.709 40.709 42.255 -1.546 RESID 43 (D): H 7.906 7.906 7.744 0.162 RESID 44 (S): N 111.544 111.544 113.002 -1.458 RESID 44 (S): HA 5.617 5.617 5.622 -0.005 RESID 44 (S): CA 53.597 53.597 56.949 -3.352 RESID 44 (S): CB 65.207 65.207 66.232 -1.025 RESID 44 (S): H 8.396 8.396 8.496 -0.100 RESID 45 (I): N 119.898 119.898 120.643 -0.745 RESID 45 (I): HA 4.510 4.510 4.588 -0.078 RESID 45 (I): CA 57.040 57.040 60.963 -3.923 RESID 45 (I): CB 39.246 39.246 42.123 -2.877 RESID 45 (I): H 8.726 8.726 8.383 0.343 RESID 46 (D): N 123.866 123.866 127.043 -3.177 RESID 46 (D): HA 5.521 5.521 5.613 -0.092 RESID 46 (D): CA 49.373 49.373 52.538 -3.165 RESID 46 (D): CB 40.812 40.812 43.332 -2.520 RESID 46 (D): H 7.891 7.891 8.258 -0.367 RESID 47 (F): N 116.649 116.649 121.904 -5.255 RESID 47 (F): HA 4.773 4.773 4.983 -0.210 RESID 47 (F): CA 53.088 53.088 55.442 -2.354 RESID 47 (F): CB 37.740 37.740 41.131 -3.391 RESID 47 (F): H 8.654 8.654 8.607 0.047 RESID 48 (S): N 114.033 114.033 116.503 -2.470 RESID 48 (S): HA 4.729 4.729 4.315 0.414 RESID 48 (S): CA 49.403 49.403 58.748 -9.345 RESID 48 (S): CB 61.957 61.957 63.858 -1.901 RESID 48 (S): H 8.667 8.667 8.511 0.156 RESID 49 (S): N 119.169 119.169 121.017 -1.848 RESID 49 (S): HA 4.357 4.357 4.538 -0.181 RESID 49 (S): CA 55.003 55.003 57.424 -2.421 RESID 49 (S): CB 61.708 61.708 63.934 -2.226 RESID 49 (S): H 8.644 8.644 8.145 0.499 RESID 50 (D): N 120.389 120.389 129.779 -9.390 RESID 50 (D): HA 4.445 4.445 4.680 -0.235 RESID 50 (D): CA 52.432 52.432 54.255 -1.823 RESID 50 (D): CB 38.122 38.122 39.991 -1.869 RESID 50 (D): H 8.743 8.743 9.344 -0.601 RESID 51 (A): N 120.149 120.149 120.525 -0.376 RESID 51 (A): HA 4.626 4.626 4.666 -0.040 RESID 51 (A): CA 48.702 48.702 51.141 -2.439 RESID 51 (A): CB 19.196 19.196 22.516 -3.320 RESID 51 (A): H 8.178 8.178 7.674 0.504 RESID 52 (G): N 106.575 106.575 107.843 -1.268 RESID 52 (G): CA 42.867 42.867 46.136 -3.269 RESID 52 (G): H 8.465 8.465 8.859 -0.394 RESID 53 (S): N 111.247 111.247 112.166 -0.919 RESID 53 (S): HA 4.371 4.371 4.504 -0.133 RESID 53 (S): CA 55.270 55.270 56.894 -1.624 RESID 53 (S): CB 61.515 61.515 65.588 -4.073 RESID 53 (S): H 7.606 7.606 7.351 0.255 RESID 54 (V): N 124.481 124.481 120.711 3.770 RESID 54 (V): HA 4.306 4.306 4.131 0.175 RESID 54 (V): CA 59.775 59.775 61.472 -1.698 RESID 54 (V): CB 29.693 29.693 35.366 -5.673 RESID 54 (V): H 8.587 8.587 8.564 0.023 RESID 55 (Y): N 122.616 122.616 118.690 3.926 RESID 55 (Y): HA 5.181 5.181 4.983 0.198 RESID 55 (Y): CA 53.682 53.682 55.839 -2.157 RESID 55 (Y): CB 36.877 36.877 39.690 -2.813 RESID 55 (Y): H 8.586 8.586 8.246 0.340 RESID 56 (K): N 121.197 121.197 118.386 2.811 RESID 56 (K): HA 4.756 4.756 4.821 -0.065 RESID 56 (K): CA 53.406 53.406 55.617 -2.211 RESID 56 (K): CB 32.473 32.473 36.171 -3.698 RESID 56 (K): H 7.276 7.276 7.634 -0.358 RESID 57 (M): N 122.040 122.040 121.709 0.331 RESID 57 (M): HA 5.440 5.440 5.217 0.223 RESID 57 (M): CA 52.893 52.893 55.794 -2.901 RESID 57 (M): CB 35.646 35.646 37.202 -1.556 RESID 57 (M): H 8.637 8.637 9.066 -0.429 RESID 58 (D): N 125.086 125.086 128.327 -3.241 RESID 58 (D): HA 5.740 5.740 5.196 0.544 RESID 58 (D): CA 50.784 50.784 53.193 -2.409 RESID 58 (D): CB 42.339 42.339 43.336 -0.996 RESID 58 (D): H 9.367 9.367 8.819 0.548 RESID 59 (V): N 120.817 120.817 120.855 -0.038 RESID 59 (V): HA 5.058 5.058 4.294 0.764 RESID 59 (V): CA 58.103 58.103 61.867 -3.764 RESID 59 (V): CB 33.782 33.782 33.179 0.603 RESID 59 (V): H 8.890 8.890 8.621 0.269 RESID 60 (T): N 120.028 120.028 117.019 3.009 RESID 60 (T): HA 5.125 5.125 4.740 0.385 RESID 60 (T): CA 56.923 56.923 60.635 -3.712 RESID 60 (T): CB 68.946 68.946 70.140 -1.194 RESID 60 (T): H 8.578 8.578 8.031 0.547 RESID 61 (G): N 108.812 108.812 112.352 -3.540 RESID 61 (G): CA 43.194 43.194 43.745 -0.551 RESID 61 (G): H 7.330 7.330 7.550 -0.220 RESID 62 (T): N 111.342 111.342 115.390 -4.048 RESID 62 (T): HA 5.333 5.333 5.366 -0.033 RESID 62 (T): CA 57.514 57.514 60.487 -2.973 RESID 62 (T): CB 69.348 69.348 71.806 -2.458 RESID 62 (T): H 8.013 8.013 8.062 -0.049 RESID 63 (T): N 115.003 115.003 117.067 -2.064 RESID 63 (T): HA 4.751 4.751 4.569 0.182 RESID 63 (T): CA 58.700 58.700 60.839 -2.139 RESID 63 (T): CB 68.654 68.654 70.144 -1.490 RESID 63 (T): H 9.432 9.432 8.825 0.607 RESID 64 (Q): N 120.671 120.671 120.938 -0.267 RESID 64 (Q): HA 3.842 3.842 4.032 -0.190 RESID 64 (Q): CA 56.272 56.272 58.471 -2.199 RESID 64 (Q): CB 26.086 26.086 28.550 -2.464 RESID 64 (Q): H 8.037 8.037 8.520 -0.483 RESID 65 (S): N 110.096 110.096 112.899 -2.803 RESID 65 (S): HA 4.351 4.351 4.296 0.055 RESID 65 (S): CA 55.577 55.577 59.018 -3.441 RESID 65 (S): CB 60.350 60.350 63.853 -3.503 RESID 65 (S): H 7.670 7.670 7.737 -0.067 RESID 66 (G): N 109.466 109.466 107.887 1.579 RESID 66 (G): CA 42.650 42.650 44.504 -1.854 RESID 66 (G): H 7.810 7.810 7.512 0.298 RESID 67 (E): N 121.149 121.149 121.250 -0.101 RESID 67 (E): HA 4.303 4.303 4.344 -0.041 RESID 67 (E): CA 53.919 53.919 56.431 -2.512 RESID 67 (E): CB 27.030 27.030 30.840 -3.810 RESID 67 (E): H 7.518 7.518 7.892 -0.374 RESID 68 (K): N 124.553 124.553 125.399 -0.846 RESID 68 (K): HA 4.886 4.886 4.856 0.030 RESID 68 (K): CA 53.002 53.002 56.046 -3.044 RESID 68 (K): CB 31.499 31.499 34.468 -2.969 RESID 68 (K): H 8.631 8.631 8.461 0.170 RESID 69 (F): N 119.363 119.363 120.802 -1.439 RESID 69 (F): HA 5.162 5.162 4.995 0.167 RESID 69 (F): CA 52.610 52.610 55.581 -2.970 RESID 69 (F): CB 39.531 39.531 40.744 -1.213 RESID 69 (F): H 8.180 8.180 8.399 -0.219 RESID 70 (T): N 113.468 113.468 113.197 0.271 RESID 70 (T): HA 5.331 5.331 4.675 0.656 RESID 70 (T): CA 57.694 57.694 59.696 -2.002 RESID 70 (T): CB 69.969 69.969 72.092 -2.123 RESID 70 (T): H 8.623 8.623 8.212 0.411 RESID 71 (G): N 110.469 110.469 109.539 0.930 RESID 71 (G): CA 42.758 42.758 44.799 -2.041 RESID 71 (G): H 8.955 8.955 7.898 1.057 RESID 72 (H): N 121.565 121.565 118.311 3.254 RESID 72 (H): HA 5.286 5.286 4.471 0.815 RESID 72 (H): CA 51.920 51.920 56.626 -4.706 RESID 72 (H): CB 28.409 28.409 27.391 1.018 RESID 72 (H): H 8.162 8.162 8.024 0.138 RESID 73 (F): N 122.114 122.114 123.703 -1.589 RESID 73 (F): HA 4.994 4.994 4.839 0.155 RESID 73 (F): CA 54.002 54.002 57.069 -3.067 RESID 73 (F): CB 40.278 40.278 43.448 -3.170 RESID 73 (F): H 9.117 9.117 8.851 0.266 RESID 74 (K): N 122.834 122.834 120.206 2.628 RESID 74 (K): HA 4.876 4.876 5.025 -0.149 RESID 74 (K): CA 52.801 52.801 55.241 -2.440 RESID 74 (K): CB 32.741 32.741 36.108 -3.367 RESID 74 (K): H 8.889 8.889 8.497 0.392 RESID 75 (G): N 109.821 109.821 108.042 1.779 RESID 75 (G): CA 44.235 44.235 45.659 -1.424 RESID 75 (G): H 8.418 8.418 8.367 0.051 RESID 76 (L): N 119.557 119.557 119.283 0.274 RESID 76 (L): HA 4.340 4.340 4.453 -0.113 RESID 76 (L): CA 52.374 52.374 54.497 -2.123 RESID 76 (L): CB 39.659 39.659 42.968 -3.309 RESID 76 (L): H 7.893 7.893 7.859 0.034 RESID 77 (V): N 118.411 118.411 116.770 1.641 RESID 77 (V): HA 4.393 4.393 4.519 -0.126 RESID 77 (V): CA 58.445 58.445 60.071 -1.626 RESID 77 (V): CB 32.212 32.212 34.498 -2.286 RESID 77 (V): H 8.583 8.583 8.264 0.319 RESID 78 (G): N 111.284 111.284 108.427 2.857 RESID 78 (G): CA 41.998 41.998 45.998 -3.999 RESID 78 (G): H 8.218 8.218 8.513 -0.295 RESID 79 (K): N 120.895 120.895 123.321 -2.426 RESID 79 (K): HA 4.277 4.277 4.564 -0.287 RESID 79 (K): CA 54.451 54.451 55.738 -1.287 RESID 79 (K): CB 30.277 30.277 33.153 -2.876 RESID 79 (K): H 8.347 8.347 8.408 -0.061 RESID 80 (D): N 119.681 119.681 117.172 2.509 RESID 80 (D): HA 4.807 4.807 5.217 -0.410 RESID 80 (D): CA 51.234 51.234 52.844 -1.610 RESID 80 (D): CB 39.024 39.024 43.548 -4.524 RESID 80 (D): H 7.993 7.993 7.766 0.227 RESID 81 (T): N 118.659 118.659 112.412 6.247 RESID 81 (T): HA 4.076 4.076 4.545 -0.469 RESID 81 (T): CA 60.371 60.371 60.973 -0.602 RESID 81 (T): CB 67.694 67.694 71.761 -4.067 RESID 81 (T): H 8.002 8.002 7.984 0.018 RESID 82 (R): N 127.944 127.944 120.615 7.329 RESID 82 (R): HA 4.597 4.597 5.092 -0.495 RESID 82 (R): CA 52.171 52.171 54.472 -2.301 RESID 82 (R): CB 29.608 29.608 33.904 -4.296 RESID 82 (R): H 8.183 8.183 8.183 -0.000 RESID 83 (V): N 121.617 121.617 118.763 2.854 RESID 83 (V): HA 4.064 4.064 4.210 -0.146 RESID 83 (V): CA 57.675 57.675 61.478 -3.803 RESID 83 (V): CB 30.315 30.315 34.526 -4.212 RESID 83 (V): H 8.639 8.639 8.405 0.234 RESID 84 (F): N 124.702 124.702 127.097 -2.395 RESID 84 (F): HA 4.967 4.967 4.755 0.212 RESID 84 (F): CA 53.799 53.799 54.956 -1.157 RESID 84 (F): CB 38.688 38.688 38.028 0.660 RESID 84 (F): H 9.198 9.198 8.955 0.243 RESID 85 (I): N 123.027 123.027 124.929 -1.902 RESID 85 (I): HA 4.447 4.447 4.465 -0.018 RESID 85 (I): CA 57.913 57.913 61.828 -3.915 RESID 85 (I): CB 35.870 35.870 38.052 -2.182 RESID 85 (I): H 8.650 8.650 7.951 0.699 RESID 86 (E): N 124.137 124.137 124.273 -0.136 RESID 86 (E): HA 4.575 4.575 5.008 -0.433 RESID 86 (E): CA 51.531 51.531 54.035 -2.504 RESID 86 (E): CB 31.527 31.527 33.263 -1.736 RESID 86 (E): H 8.754 8.754 8.142 0.612 RESID 87 (L): N 120.087 120.087 121.522 -1.435 RESID 87 (L): HA 4.861 4.861 4.980 -0.119 RESID 87 (L): CA 51.130 51.130 55.109 -3.979 RESID 87 (L): CB 41.260 41.260 42.375 -1.115 RESID 87 (L): H 8.394 8.394 8.590 -0.196 RESID 88 (D): N 123.072 123.072 118.614 4.458 RESID 88 (D): HA 4.659 4.659 4.849 -0.190 RESID 88 (D): CA 49.219 49.219 53.108 -3.889 RESID 88 (D): CB 39.107 39.107 43.894 -4.787 RESID 88 (D): H 8.770 8.770 7.947 0.823 RESID 89 (E): N 117.437 117.437 117.861 -0.424 RESID 89 (E): HA 4.076 4.076 3.912 0.164 RESID 89 (E): CA 55.988 55.988 58.974 -2.986 RESID 89 (E): CB 26.162 26.162 28.585 -2.423 RESID 89 (E): H 9.033 9.033 8.825 0.208 RESID 90 (N): N 118.824 118.824 119.283 -0.459 RESID 90 (N): HA 4.786 4.786 4.795 -0.009 RESID 90 (N): CA 50.170 50.170 52.377 -2.208 RESID 90 (N): CB 36.696 36.696 39.539 -2.844 RESID 90 (N): H 8.351 8.351 8.297 0.054 RESID 91 (A): N 118.167 118.167 121.173 -3.006 RESID 91 (A): HA 3.752 3.752 3.658 0.094 RESID 91 (A): CA 51.255 51.255 52.912 -1.657 RESID 91 (A): CB 13.918 13.918 17.262 -3.344 RESID 91 (A): H 8.284 8.284 8.149 0.135 RESID 92 (D): N 118.574 118.574 118.566 0.008 RESID 92 (D): HA 4.932 4.932 4.934 -0.002 RESID 92 (D): CA 50.816 50.816 53.501 -2.685 RESID 92 (D): CB 39.170 39.170 43.511 -4.341 RESID 92 (D): H 8.215 8.215 8.207 0.008 RESID 93 (V): N 121.604 121.604 119.549 2.055 RESID 93 (V): HA 4.069 4.069 4.347 -0.278 RESID 93 (V): CA 60.454 60.454 61.710 -1.256 RESID 93 (V): CB 28.988 28.988 30.497 -1.509 RESID 93 (V): H 8.440 8.440 8.446 -0.006 RESID 94 (Q): N 125.344 125.344 124.643 0.701 RESID 94 (Q): HA 4.761 4.761 4.654 0.107 RESID 94 (Q): CA 50.314 50.314 53.349 -3.035 RESID 94 (Q): CB 29.399 29.399 31.009 -1.610 RESID 94 (Q): H 8.958 8.958 7.810 1.148 RESID 95 (V): N 119.370 119.370 121.025 -1.655 RESID 95 (V): HA 5.061 5.061 4.438 0.623 RESID 95 (V): CA 57.280 57.280 61.979 -4.699 RESID 95 (V): CB 30.926 30.926 33.897 -2.971 RESID 95 (V): H 8.420 8.420 8.430 -0.010 RESID 96 (F): N 126.219 126.219 128.594 -2.375 RESID 96 (F): HA 5.032 5.032 5.120 -0.088 RESID 96 (F): CA 53.890 53.890 55.952 -2.062 RESID 96 (F): CB 40.503 40.503 43.654 -3.151 RESID 96 (F): H 9.314 9.314 9.273 0.041 RESID 97 (I): N 123.424 123.424 115.498 7.926 RESID 97 (I): HA 4.814 4.814 4.254 0.560 RESID 97 (I): CA 55.066 55.066 57.192 -2.126 RESID 97 (I): CB 37.277 37.277 40.639 -3.362 RESID 97 (I): H 7.613 7.613 7.404 0.209 RESID 98 (P): HA 4.270 4.270 4.513 -0.243 RESID 98 (P): CA 59.998 59.998 63.066 -3.068 RESID 98 (P): CB 29.657 29.657 31.453 -1.796 RESID 99 (Q): N 121.028 121.028 123.846 -2.818 RESID 99 (Q): HA 4.455 4.455 4.563 -0.108 RESID 99 (Q): CA 52.620 52.620 54.983 -2.363 RESID 99 (Q): CB 28.443 28.443 31.627 -3.184 RESID 99 (Q): H 8.507 8.507 8.445 0.062 RESID 100 (G): N 110.029 110.029 107.380 2.649 RESID 100 (G): CA 42.628 42.628 45.692 -3.064 RESID 100 (G): H 8.356 8.356 8.521 -0.165 RESID 101 (E): N 120.385 120.385 120.131 0.254 RESID 101 (E): HA 4.291 4.291 4.574 -0.283 RESID 101 (E): CA 53.751 53.751 55.733 -1.982 RESID 101 (E): CB 27.830 27.830 28.836 -1.006 RESID 101 (E): H 8.378 8.378 8.525 -0.147 RESID 102 (I): N 120.838 120.838 117.566 3.272 RESID 102 (I): HA 4.166 4.166 4.456 -0.290 RESID 102 (I): CA 58.368 58.368 60.957 -2.589 RESID 102 (I): CB 36.713 36.713 38.225 -1.512 RESID 102 (I): H 8.168 8.168 7.824 0.344 N HA C CA CB H RESID 3 (Q): 0.419 0.134 ----- ----- -2.657 0.044 RESID 4 (D): 3.928 -0.270 ----- -2.350 -2.912 -0.137 RESID 5 (G): 1.550 ----- ----- -2.351 ----- 0.257 RESID 6 (K): 0.099 -0.257 ----- -2.639 -1.770 0.161 RESID 7 (E): -0.961 0.024 ----- -3.391 -2.286 -0.243 RESID 8 (T): 2.829 -0.562 ----- -1.715 -3.987 0.459 RESID 9 (T): 2.936 -0.186 ----- -1.472 -3.052 0.095 RESID 10 (T): 4.469 -0.163 ----- -2.273 -4.160 0.442 RESID 11 (I): 6.017 -0.314 ----- -2.189 -5.508 0.163 RESID 12 (R): 0.331 0.243 ----- -3.810 -2.627 0.033 RESID 13 (L): -0.470 0.312 ----- -3.524 -0.460 0.057 RESID 14 (I): -0.900 -0.507 ----- -1.592 -1.710 0.289 RESID 15 (N): 1.808 -0.075 ----- -3.106 -3.940 -0.324 RESID 16 (Q): 3.115 1.227 ----- -2.879 0.162 0.984 RESID 17 (T): -0.002 0.008 ----- -1.366 -2.413 -0.257 RESID 18 (Y): -5.715 -0.397 ----- -0.879 -3.317 -1.267 RESID 19 (F): 4.624 0.162 ----- -2.555 -1.950 1.376 RESID 20 (N): 0.178 -0.835 ----- -0.029 -4.854 0.223 RESID 21 (V): 0.320 -0.261 ----- -2.600 -3.715 -0.658 RESID 22 (K): -2.435 0.218 ----- -4.367 0.646 1.038 RESID 23 (N): 2.034 -0.582 ----- -1.688 -4.278 0.367 RESID 24 (I): -2.910 0.481 ----- -4.013 -2.530 0.164 RESID 25 (K): 1.368 -0.219 ----- -1.993 -4.021 0.343 RESID 26 (V): 1.723 0.256 ----- -2.250 -3.491 0.281 RESID 27 (T): -2.834 0.204 ----- -4.760 -2.977 0.451 RESID 28 (W): 0.471 0.062 ----- -2.325 -0.932 -0.040 RESID 29 (N): -0.810 -1.253 ----- -1.123 -6.918 0.554 RESID 30 (D): -1.069 -0.335 ----- -3.601 -4.456 0.428 RESID 31 (G): 0.231 ----- ----- -1.591 ----- -0.118 RESID 32 (K): -2.149 -0.094 ----- -3.212 -3.165 -0.426 RESID 33 (E): -3.488 0.227 ----- -1.822 -2.068 0.050 RESID 34 (Q): 5.544 -0.327 ----- -2.265 -1.780 0.175 RESID 35 (T): 5.876 -0.003 ----- -1.934 -3.246 0.082 RESID 36 (V): 2.152 0.083 ----- -2.703 -0.766 0.922 RESID 37 (N): 6.676 -0.174 ----- 0.106 -3.128 0.433 RESID 38 (T): -0.274 -0.051 ----- -3.539 -2.952 -0.026 RESID 39 (L): 2.368 -0.121 ----- -2.749 -3.390 -0.528 RESID 40 (G): 4.844 ----- ----- -2.318 ----- 1.087 RESID 41 (S): -2.613 -0.510 ----- -3.615 -2.208 -0.458 RESID 42 (H): 0.853 0.222 ----- -3.186 -5.193 -0.886 RESID 43 (D): 0.034 0.326 ----- -5.843 -1.546 0.162 RESID 44 (S): -1.458 -0.005 ----- -3.352 -1.025 -0.100 RESID 45 (I): -0.745 -0.078 ----- -3.923 -2.877 0.343 RESID 46 (D): -3.177 -0.092 ----- -3.165 -2.520 -0.367 RESID 47 (F): -5.255 -0.210 ----- -2.354 -3.391 0.047 RESID 48 (S): -2.470 0.414 ----- -9.345 -1.901 0.156 RESID 49 (S): -1.848 -0.181 ----- -2.421 -2.226 0.499 RESID 50 (D): -9.390 -0.235 ----- -1.823 -1.869 -0.601 RESID 51 (A): -0.376 -0.040 ----- -2.439 -3.320 0.504 RESID 52 (G): -1.268 ----- ----- -3.269 ----- -0.394 RESID 53 (S): -0.919 -0.133 ----- -1.624 -4.073 0.255 RESID 54 (V): 3.770 0.175 ----- -1.698 -5.673 0.023 RESID 55 (Y): 3.926 0.198 ----- -2.157 -2.813 0.340 RESID 56 (K): 2.811 -0.065 ----- -2.211 -3.698 -0.358 RESID 57 (M): 0.331 0.223 ----- -2.901 -1.556 -0.429 RESID 58 (D): -3.241 0.544 ----- -2.409 -0.996 0.548 RESID 59 (V): -0.038 0.764 ----- -3.764 0.603 0.269 RESID 60 (T): 3.009 0.385 ----- -3.712 -1.194 0.547 RESID 61 (G): -3.540 ----- ----- -0.551 ----- -0.220 RESID 62 (T): -4.048 -0.033 ----- -2.973 -2.458 -0.049 RESID 63 (T): -2.064 0.182 ----- -2.139 -1.490 0.607 RESID 64 (Q): -0.267 -0.190 ----- -2.199 -2.464 -0.483 RESID 65 (S): -2.803 0.055 ----- -3.441 -3.503 -0.067 RESID 66 (G): 1.579 ----- ----- -1.854 ----- 0.298 RESID 67 (E): -0.101 -0.041 ----- -2.512 -3.810 -0.374 RESID 68 (K): -0.846 0.030 ----- -3.044 -2.969 0.170 RESID 69 (F): -1.439 0.167 ----- -2.970 -1.213 -0.219 RESID 70 (T): 0.271 0.656 ----- -2.002 -2.123 0.411 RESID 71 (G): 0.930 ----- ----- -2.041 ----- 1.057 RESID 72 (H): 3.254 0.815 ----- -4.706 1.018 0.138 RESID 73 (F): -1.589 0.155 ----- -3.067 -3.170 0.266 RESID 74 (K): 2.628 -0.149 ----- -2.440 -3.367 0.392 RESID 75 (G): 1.779 ----- ----- -1.424 ----- 0.051 RESID 76 (L): 0.274 -0.113 ----- -2.123 -3.309 0.034 RESID 77 (V): 1.641 -0.126 ----- -1.626 -2.286 0.319 RESID 78 (G): 2.857 ----- ----- -3.999 ----- -0.295 RESID 79 (K): -2.426 -0.287 ----- -1.287 -2.876 -0.061 RESID 80 (D): 2.509 -0.410 ----- -1.610 -4.524 0.227 RESID 81 (T): 6.247 -0.469 ----- -0.602 -4.067 0.018 RESID 82 (R): 7.329 -0.495 ----- -2.301 -4.296 -0.000 RESID 83 (V): 2.854 -0.146 ----- -3.803 -4.212 0.234 RESID 84 (F): -2.395 0.212 ----- -1.157 0.660 0.243 RESID 85 (I): -1.902 -0.018 ----- -3.915 -2.182 0.699 RESID 86 (E): -0.136 -0.433 ----- -2.504 -1.736 0.612 RESID 87 (L): -1.435 -0.119 ----- -3.979 -1.115 -0.196 RESID 88 (D): 4.458 -0.190 ----- -3.889 -4.787 0.823 RESID 89 (E): -0.424 0.164 ----- -2.986 -2.423 0.208 RESID 90 (N): -0.459 -0.009 ----- -2.208 -2.844 0.054 RESID 91 (A): -3.006 0.094 ----- -1.657 -3.344 0.135 RESID 92 (D): 0.008 -0.002 ----- -2.685 -4.341 0.008 RESID 93 (V): 2.055 -0.278 ----- -1.256 -1.509 -0.006 RESID 94 (Q): 0.701 0.107 ----- -3.035 -1.610 1.148 RESID 95 (V): -1.655 0.623 ----- -4.699 -2.971 -0.010 RESID 96 (F): -2.375 -0.088 ----- -2.062 -3.151 0.041 RESID 97 (I): 7.926 0.560 ----- -2.126 -3.362 0.209 RESID 98 (P): ----- -0.243 ----- -3.068 -1.796 ----- RESID 99 (Q): -2.818 -0.108 ----- -2.363 -3.184 0.062 RESID 100 (G): 2.649 ----- ----- -3.064 ----- -0.165 RESID 101 (E): 0.254 -0.283 ----- -1.982 -1.006 -0.147 RESID 102 (I): 3.272 -0.290 ----- -2.589 -1.512 0.344 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 99 Average Difference: -0.440 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 91 Average Difference: 0.029 +/- 0.357 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: 2.887 ppm Count: 100 Average Difference: 2.607 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 3.054 ppm Count: 91 Average Difference: 2.696 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 99 Average Difference: -0.137 +/- 0.433 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.445 -0.214 RESID 2 (A): CA 50.533 50.533 52.113 -1.580 RESID 2 (A): CB 16.644 16.644 19.444 -2.800 RESID 3 (Q): N 118.180 118.180 118.551 -0.371 RESID 3 (Q): HA 4.268 4.268 4.109 0.159 RESID 3 (Q): CB 26.439 26.439 28.931 -2.492 RESID 3 (Q): H 8.579 8.579 8.098 0.481 RESID 4 (D): N 120.328 120.328 117.290 3.038 RESID 4 (D): HA 4.497 4.497 4.619 -0.122 RESID 4 (D): CA 51.765 51.765 54.183 -2.418 RESID 4 (D): CB 38.522 38.522 41.215 -2.693 RESID 4 (D): H 8.061 8.061 8.465 -0.404 RESID 5 (G): N 109.114 109.114 109.575 -0.461 RESID 5 (G): CA 43.030 43.030 44.878 -1.848 RESID 5 (G): H 8.322 8.322 8.428 -0.106 RESID 6 (K): N 120.397 120.397 120.960 -0.563 RESID 6 (K): HA 4.297 4.297 4.568 -0.271 RESID 6 (K): CA 53.319 53.319 56.559 -3.240 RESID 6 (K): CB 30.441 30.441 34.133 -3.692 RESID 6 (K): H 8.030 8.030 7.924 0.106 RESID 7 (E): N 122.113 122.113 125.852 -3.739 RESID 7 (E): HA 4.295 4.295 4.383 -0.088 RESID 7 (E): CA 53.287 53.287 56.101 -2.814 RESID 7 (E): CB 27.757 27.757 28.098 -0.341 RESID 7 (E): H 8.464 8.464 8.711 -0.247 RESID 8 (T): N 114.459 114.459 109.396 5.063 RESID 8 (T): HA 4.543 4.543 4.585 -0.042 RESID 8 (T): CA 57.966 57.966 59.886 -1.921 RESID 8 (T): CB 68.123 68.123 71.322 -3.199 RESID 8 (T): H 7.984 7.984 7.186 0.798 RESID 9 (T): N 116.229 116.229 116.801 -0.572 RESID 9 (T): HA 4.584 4.584 4.675 -0.091 RESID 9 (T): CA 58.575 58.575 61.252 -2.677 RESID 9 (T): CB 67.866 67.866 70.135 -2.269 RESID 9 (T): H 8.140 8.140 8.554 -0.414 RESID 10 (T): N 118.509 118.509 114.495 4.014 RESID 10 (T): HA 4.563 4.563 4.744 -0.181 RESID 10 (T): CA 59.364 59.364 61.495 -2.131 RESID 10 (T): CB 68.411 68.411 71.811 -3.400 RESID 10 (T): H 8.544 8.544 7.753 0.791 RESID 11 (I): N 126.772 126.772 122.172 4.600 RESID 11 (I): HA 4.025 4.025 4.491 -0.466 RESID 11 (I): CA 57.323 57.323 58.780 -1.457 RESID 11 (I): CB 36.340 36.340 41.694 -5.354 RESID 11 (I): H 8.595 8.595 8.711 -0.116 RESID 12 (R): N 125.922 125.922 122.757 3.165 RESID 12 (R): HA 4.993 4.993 4.593 0.400 RESID 12 (R): CA 50.890 50.890 55.350 -4.460 RESID 12 (R): CB 30.964 30.964 33.448 -2.484 RESID 12 (R): H 8.031 8.031 8.284 -0.253 RESID 13 (L): N 126.771 126.771 126.949 -0.178 RESID 13 (L): HA 4.943 4.943 4.677 0.266 RESID 13 (L): CA 50.626 50.626 53.760 -3.134 RESID 13 (L): CB 42.033 42.033 42.386 -0.353 RESID 13 (L): H 8.828 8.828 9.024 -0.196 RESID 14 (I): N 123.438 123.438 124.775 -1.337 RESID 14 (I): HA 4.177 4.177 4.627 -0.450 RESID 14 (I): CA 58.514 58.514 60.350 -1.836 RESID 14 (I): CB 38.667 38.667 39.685 -1.018 RESID 14 (I): H 8.847 8.847 8.582 0.265 RESID 15 (N): N 123.130 123.130 123.715 -0.585 RESID 15 (N): HA 4.880 4.880 4.943 -0.063 RESID 15 (N): CA 48.668 48.668 51.702 -3.034 RESID 15 (N): CB 34.821 34.821 38.283 -3.462 RESID 15 (N): H 8.446 8.446 8.988 -0.542 RESID 16 (Q): N 125.061 125.061 118.964 6.097 RESID 16 (Q): HA 4.531 4.531 3.283 1.248 RESID 16 (Q): CA 52.160 52.160 55.905 -3.745 RESID 16 (Q): CB 26.904 26.904 28.281 -1.377 RESID 16 (Q): H 9.063 9.063 7.735 1.328 RESID 17 (T): N 110.936 110.936 110.652 0.284 RESID 17 (T): HA 4.415 4.415 3.995 0.420 RESID 17 (T): CA 58.240 58.240 60.383 -2.143 RESID 17 (T): CB 67.913 67.913 69.217 -1.304 RESID 17 (T): H 7.765 7.765 7.156 0.609 RESID 18 (Y): N 112.380 112.380 117.561 -5.181 RESID 18 (Y): HA 4.355 4.355 4.752 -0.397 RESID 18 (Y): CA 54.029 54.029 55.163 -1.134 RESID 18 (Y): CB 34.567 34.567 37.305 -2.738 RESID 18 (Y): H 6.950 6.950 8.030 -1.080 RESID 19 (F): N 119.710 119.710 116.439 3.271 RESID 19 (F): HA 4.996 4.996 4.854 0.142 RESID 19 (F): CA 52.010 52.010 54.978 -2.968 RESID 19 (F): CB 38.471 38.471 40.099 -1.629 RESID 19 (F): H 8.014 8.014 6.752 1.262 RESID 20 (N): N 117.921 117.921 117.848 0.073 RESID 20 (N): HA 4.689 4.689 5.423 -0.734 RESID 20 (N): CA 52.037 52.037 52.311 -0.274 RESID 20 (N): CB 36.306 36.306 41.259 -4.953 RESID 20 (N): H 8.724 8.724 8.482 0.242 RESID 21 (V): N 115.311 115.311 115.972 -0.661 RESID 21 (V): HA 4.884 4.884 4.809 0.075 RESID 21 (V): CA 57.501 57.501 59.717 -2.216 RESID 21 (V): CB 31.845 31.845 35.732 -3.887 RESID 21 (V): H 8.186 8.186 8.916 -0.730 RESID 22 (K): N 119.772 119.772 119.498 0.274 RESID 22 (K): HA 5.002 5.002 4.782 0.220 RESID 22 (K): CA 51.533 51.533 56.276 -4.743 RESID 22 (K): CB 34.265 34.265 33.878 0.387 RESID 22 (K): H 9.331 9.331 8.318 1.013 RESID 23 (N): N 116.781 116.781 115.058 1.723 RESID 23 (N): HA 4.203 4.203 4.778 -0.575 RESID 23 (N): CA 50.933 50.933 52.761 -1.828 RESID 23 (N): CB 34.520 34.520 39.078 -4.558 RESID 23 (N): H 8.573 8.573 8.161 0.412 RESID 24 (I): N 118.303 118.303 122.651 -4.348 RESID 24 (I): HA 4.744 4.744 4.151 0.593 RESID 24 (I): CA 57.544 57.544 61.819 -4.275 RESID 24 (I): CB 36.236 36.236 37.865 -1.629 RESID 24 (I): H 8.329 8.329 7.623 0.706 RESID 25 (K): N 129.189 129.189 128.638 0.551 RESID 25 (K): HA 4.886 4.886 5.514 -0.628 RESID 25 (K): CA 52.761 52.761 54.637 -1.876 RESID 25 (K): CB 31.647 31.647 35.865 -4.218 RESID 25 (K): H 9.102 9.102 8.986 0.116 RESID 26 (V): N 129.283 129.283 120.774 8.509 RESID 26 (V): HA 4.966 4.966 5.279 -0.313 RESID 26 (V): CA 58.099 58.099 59.343 -1.244 RESID 26 (V): CB 31.370 31.370 35.389 -4.019 RESID 26 (V): H 9.057 9.057 9.145 -0.088 RESID 27 (T): N 120.185 120.185 119.729 0.456 RESID 27 (T): HA 5.542 5.542 5.342 0.200 RESID 27 (T): CA 56.977 56.977 62.118 -5.141 RESID 27 (T): CB 68.220 68.220 70.354 -2.134 RESID 27 (T): H 9.177 9.177 8.745 0.432 RESID 28 (W): N 123.046 123.046 125.407 -2.361 RESID 28 (W): HA 5.390 5.390 5.380 0.011 RESID 28 (W): CA 53.617 53.617 55.635 -2.018 RESID 28 (W): CB 29.962 29.962 30.853 -0.891 RESID 28 (W): H 8.787 8.787 7.603 1.184 RESID 29 (N): N 116.792 116.792 116.753 0.039 RESID 29 (N): HA 3.416 3.416 4.652 -1.236 RESID 29 (N): CA 51.265 51.265 53.085 -1.820 RESID 29 (N): CB 34.179 34.179 41.730 -7.551 RESID 29 (N): H 8.193 8.193 7.263 0.930 RESID 30 (D): N 118.710 118.710 119.324 -0.614 RESID 30 (D): HA 4.517 4.517 4.564 -0.047 RESID 30 (D): CA 51.462 51.462 54.957 -3.495 RESID 30 (D): CB 36.498 36.498 40.731 -4.233 RESID 30 (D): H 8.937 8.937 8.571 0.366 RESID 31 (G): N 106.542 106.542 106.728 -0.186 RESID 31 (G): CA 43.466 43.466 45.083 -1.617 RESID 31 (G): H 7.594 7.594 7.531 0.063 RESID 32 (K): N 121.904 121.904 121.276 0.628 RESID 32 (K): HA 3.889 3.889 4.480 -0.591 RESID 32 (K): CA 52.825 52.825 54.833 -2.008 RESID 32 (K): CB 28.130 28.130 34.061 -5.931 RESID 32 (K): H 7.510 7.510 7.423 0.087 RESID 33 (E): N 119.124 119.124 121.618 -2.494 RESID 33 (E): HA 5.280 5.280 5.669 -0.389 RESID 33 (E): CA 52.331 52.331 54.145 -1.814 RESID 33 (E): CB 31.709 31.709 33.355 -1.646 RESID 33 (E): H 7.843 7.843 8.367 -0.524 RESID 34 (Q): N 123.230 123.230 118.735 4.495 RESID 34 (Q): HA 4.423 4.423 4.776 -0.353 RESID 34 (Q): CA 52.297 52.297 54.567 -2.270 RESID 34 (Q): CB 30.242 30.242 33.382 -3.140 RESID 34 (Q): H 9.114 9.114 8.656 0.458 RESID 35 (T): N 119.194 119.194 114.841 4.353 RESID 35 (T): HA 5.241 5.241 5.309 -0.068 RESID 35 (T): CA 58.075 58.075 59.617 -1.542 RESID 35 (T): CB 67.936 67.936 70.989 -3.053 RESID 35 (T): H 8.397 8.397 8.281 0.116 RESID 36 (V): N 126.317 126.317 124.503 1.814 RESID 36 (V): HA 4.166 4.166 4.167 -0.001 RESID 36 (V): CA 58.296 58.296 61.417 -3.121 RESID 36 (V): CB 31.785 31.785 33.717 -1.932 RESID 36 (V): H 8.976 8.976 8.656 0.320 RESID 37 (N): N 126.536 126.536 124.981 1.555 RESID 37 (N): HA 4.361 4.361 4.379 -0.018 RESID 37 (N): CA 55.094 55.094 55.892 -0.798 RESID 37 (N): CB 35.754 35.754 39.011 -3.257 RESID 37 (N): H 8.974 8.974 8.921 0.053 RESID 38 (T): N 112.460 112.460 112.260 0.200 RESID 38 (T): HA 4.850 4.850 4.794 0.056 RESID 38 (T): CA 58.536 58.536 61.511 -2.975 RESID 38 (T): CB 69.085 69.085 71.942 -2.857 RESID 38 (T): H 7.762 7.762 7.791 -0.029 RESID 39 (L): N 126.316 126.316 123.396 2.920 RESID 39 (L): HA 4.543 4.543 4.806 -0.263 RESID 39 (L): CA 51.785 51.785 54.087 -2.302 RESID 39 (L): CB 42.341 42.341 46.034 -3.693 RESID 39 (L): H 8.572 8.572 9.024 -0.452 RESID 40 (G): N 116.669 116.669 111.614 5.055 RESID 40 (G): CA 42.265 42.265 44.131 -1.866 RESID 40 (G): H 9.303 9.303 8.102 1.201 RESID 41 (S): N 113.384 113.384 116.764 -3.380 RESID 41 (S): HA 3.612 3.612 4.181 -0.569 RESID 41 (S): CA 56.211 56.211 59.535 -3.324 RESID 41 (S): CB 60.482 60.482 63.005 -2.523 RESID 41 (S): H 7.883 7.883 8.601 -0.718 RESID 42 (H): N 120.045 120.045 119.361 0.684 RESID 42 (H): HA 4.432 4.432 4.182 0.250 RESID 42 (H): CA 55.004 55.004 58.159 -3.155 RESID 42 (H): CB 23.445 23.445 28.316 -4.871 RESID 42 (H): H 7.882 7.882 8.965 -1.083 RESID 43 (D): N 119.308 119.308 118.960 0.348 RESID 43 (D): HA 5.037 5.037 4.631 0.406 RESID 43 (D): CA 50.078 50.078 55.289 -5.212 RESID 43 (D): CB 40.709 40.709 42.051 -1.342 RESID 43 (D): H 7.906 7.906 7.962 -0.056 RESID 44 (S): N 111.544 111.544 114.388 -2.844 RESID 44 (S): HA 5.617 5.617 5.582 0.035 RESID 44 (S): CA 53.597 53.597 56.867 -3.270 RESID 44 (S): CB 65.207 65.207 66.324 -1.117 RESID 44 (S): H 8.396 8.396 8.522 -0.126 RESID 45 (I): N 119.898 119.898 120.968 -1.070 RESID 45 (I): HA 4.510 4.510 4.603 -0.093 RESID 45 (I): CA 57.040 57.040 60.309 -3.269 RESID 45 (I): CB 39.246 39.246 41.535 -2.289 RESID 45 (I): H 8.726 8.726 8.233 0.493 RESID 46 (D): N 123.866 123.866 125.931 -2.065 RESID 46 (D): HA 5.521 5.521 5.258 0.263 RESID 46 (D): CA 49.373 49.373 52.540 -3.167 RESID 46 (D): CB 40.812 40.812 42.878 -2.066 RESID 46 (D): H 7.891 7.891 8.269 -0.378 RESID 47 (F): N 116.649 116.649 117.440 -0.791 RESID 47 (F): HA 4.773 4.773 4.818 -0.045 RESID 47 (F): CA 53.088 53.088 55.728 -2.640 RESID 47 (F): CB 37.740 37.740 41.004 -3.264 RESID 47 (F): H 8.654 8.654 7.578 1.076 RESID 48 (S): N 114.033 114.033 116.922 -2.889 RESID 48 (S): HA 4.729 4.729 4.511 0.218 RESID 48 (S): CA 49.403 49.403 59.010 -9.607 RESID 48 (S): CB 61.957 61.957 63.656 -1.699 RESID 48 (S): H 8.667 8.667 8.561 0.106 RESID 49 (S): N 119.169 119.169 115.741 3.428 RESID 49 (S): HA 4.357 4.357 4.597 -0.240 RESID 49 (S): CA 55.003 55.003 56.832 -1.829 RESID 49 (S): CB 61.708 61.708 65.387 -3.679 RESID 49 (S): H 8.644 8.644 8.154 0.490 RESID 50 (D): N 120.389 120.389 120.339 0.050 RESID 50 (D): HA 4.445 4.445 4.887 -0.442 RESID 50 (D): CA 52.432 52.432 53.759 -1.327 RESID 50 (D): CB 38.122 38.122 41.181 -3.058 RESID 50 (D): H 8.743 8.743 8.959 -0.216 RESID 51 (A): N 120.149 120.149 122.041 -1.892 RESID 51 (A): HA 4.626 4.626 4.711 -0.085 RESID 51 (A): CA 48.702 48.702 51.641 -2.939 RESID 51 (A): CB 19.196 19.196 21.498 -2.302 RESID 51 (A): H 8.178 8.178 7.493 0.685 RESID 52 (G): N 106.575 106.575 107.379 -0.804 RESID 52 (G): CA 42.867 42.867 45.634 -2.767 RESID 52 (G): H 8.465 8.465 8.802 -0.337 RESID 53 (S): N 111.247 111.247 113.639 -2.392 RESID 53 (S): HA 4.371 4.371 4.541 -0.170 RESID 53 (S): CA 55.270 55.270 56.900 -1.630 RESID 53 (S): CB 61.515 61.515 64.466 -2.950 RESID 53 (S): H 7.606 7.606 7.557 0.049 RESID 54 (V): N 124.481 124.481 121.817 2.664 RESID 54 (V): HA 4.306 4.306 4.221 0.085 RESID 54 (V): CA 59.775 59.775 61.312 -1.537 RESID 54 (V): CB 29.693 29.693 35.156 -5.463 RESID 54 (V): H 8.587 8.587 8.564 0.023 RESID 55 (Y): N 122.616 122.616 117.000 5.616 RESID 55 (Y): HA 5.181 5.181 5.192 -0.011 RESID 55 (Y): CA 53.682 53.682 55.691 -2.009 RESID 55 (Y): CB 36.877 36.877 39.795 -2.918 RESID 55 (Y): H 8.586 8.586 8.437 0.149 RESID 56 (K): N 121.197 121.197 119.222 1.975 RESID 56 (K): HA 4.756 4.756 5.010 -0.254 RESID 56 (K): CA 53.406 53.406 55.413 -2.007 RESID 56 (K): CB 32.473 32.473 36.740 -4.267 RESID 56 (K): H 7.276 7.276 7.685 -0.409 RESID 57 (M): N 122.040 122.040 120.951 1.089 RESID 57 (M): HA 5.440 5.440 5.322 0.118 RESID 57 (M): CA 52.893 52.893 55.296 -2.403 RESID 57 (M): CB 35.646 35.646 37.810 -2.164 RESID 57 (M): H 8.637 8.637 9.046 -0.409 RESID 58 (D): N 125.086 125.086 127.673 -2.587 RESID 58 (D): HA 5.740 5.740 5.335 0.405 RESID 58 (D): CA 50.784 50.784 52.927 -2.143 RESID 58 (D): CB 42.339 42.339 42.768 -0.429 RESID 58 (D): H 9.367 9.367 8.880 0.487 RESID 59 (V): N 120.817 120.817 124.842 -4.025 RESID 59 (V): HA 5.058 5.058 4.612 0.446 RESID 59 (V): CA 58.103 58.103 62.399 -4.296 RESID 59 (V): CB 33.782 33.782 33.124 0.658 RESID 59 (V): H 8.890 8.890 8.888 0.002 RESID 60 (T): N 120.028 120.028 119.556 0.472 RESID 60 (T): HA 5.125 5.125 4.952 0.173 RESID 60 (T): CA 56.923 56.923 60.596 -3.673 RESID 60 (T): CB 68.946 68.946 70.011 -1.065 RESID 60 (T): H 8.578 8.578 8.939 -0.361 RESID 61 (G): N 108.812 108.812 113.665 -4.853 RESID 61 (G): CA 43.194 43.194 43.931 -0.737 RESID 61 (G): H 7.330 7.330 8.508 -1.178 RESID 62 (T): N 111.342 111.342 114.858 -3.516 RESID 62 (T): HA 5.333 5.333 5.162 0.171 RESID 62 (T): CA 57.514 57.514 60.569 -3.055 RESID 62 (T): CB 69.348 69.348 71.884 -2.536 RESID 62 (T): H 8.013 8.013 7.855 0.158 RESID 63 (T): N 115.003 115.003 116.437 -1.434 RESID 63 (T): HA 4.751 4.751 4.111 0.640 RESID 63 (T): CA 58.700 58.700 61.322 -2.622 RESID 63 (T): CB 68.654 68.654 70.053 -1.399 RESID 63 (T): H 9.432 9.432 8.949 0.483 RESID 64 (Q): N 120.671 120.671 121.541 -0.870 RESID 64 (Q): HA 3.842 3.842 4.043 -0.201 RESID 64 (Q): CA 56.272 56.272 58.696 -2.424 RESID 64 (Q): CB 26.086 26.086 28.331 -2.245 RESID 64 (Q): H 8.037 8.037 8.465 -0.428 RESID 65 (S): N 110.096 110.096 113.369 -3.273 RESID 65 (S): HA 4.351 4.351 4.316 0.035 RESID 65 (S): CA 55.577 55.577 58.594 -3.017 RESID 65 (S): CB 60.350 60.350 63.667 -3.317 RESID 65 (S): H 7.670 7.670 7.584 0.086 RESID 66 (G): N 109.466 109.466 109.142 0.324 RESID 66 (G): CA 42.650 42.650 45.172 -2.522 RESID 66 (G): H 7.810 7.810 7.776 0.034 RESID 67 (E): N 121.149 121.149 121.250 -0.101 RESID 67 (E): HA 4.303 4.303 4.394 -0.091 RESID 67 (E): CA 53.919 53.919 56.185 -2.266 RESID 67 (E): CB 27.030 27.030 30.913 -3.883 RESID 67 (E): H 7.518 7.518 7.728 -0.210 RESID 68 (K): N 124.553 124.553 123.098 1.455 RESID 68 (K): HA 4.886 4.886 4.894 -0.008 RESID 68 (K): CA 53.002 53.002 55.560 -2.558 RESID 68 (K): CB 31.499 31.499 34.642 -3.143 RESID 68 (K): H 8.631 8.631 8.437 0.194 RESID 69 (F): N 119.363 119.363 115.647 3.716 RESID 69 (F): HA 5.162 5.162 5.080 0.082 RESID 69 (F): CA 52.610 52.610 56.277 -3.667 RESID 69 (F): CB 39.531 39.531 40.878 -1.347 RESID 69 (F): H 8.180 8.180 8.571 -0.391 RESID 70 (T): N 113.468 113.468 113.330 0.138 RESID 70 (T): HA 5.331 5.331 5.034 0.297 RESID 70 (T): CA 57.694 57.694 59.791 -2.097 RESID 70 (T): CB 69.969 69.969 71.388 -1.419 RESID 70 (T): H 8.623 8.623 8.498 0.125 RESID 71 (G): N 110.469 110.469 108.572 1.897 RESID 71 (G): CA 42.758 42.758 45.134 -2.376 RESID 71 (G): H 8.955 8.955 8.019 0.936 RESID 72 (H): N 121.565 121.565 123.222 -1.657 RESID 72 (H): HA 5.286 5.286 5.069 0.217 RESID 72 (H): CA 51.920 51.920 55.697 -3.777 RESID 72 (H): CB 28.409 28.409 30.240 -1.831 RESID 72 (H): H 8.162 8.162 7.982 0.180 RESID 73 (F): N 122.114 122.114 123.600 -1.486 RESID 73 (F): HA 4.994 4.994 4.822 0.172 RESID 73 (F): CA 54.002 54.002 56.819 -2.817 RESID 73 (F): CB 40.278 40.278 43.131 -2.853 RESID 73 (F): H 9.117 9.117 9.230 -0.113 RESID 74 (K): N 122.834 122.834 120.245 2.589 RESID 74 (K): HA 4.876 4.876 5.119 -0.243 RESID 74 (K): CA 52.801 52.801 55.509 -2.708 RESID 74 (K): CB 32.741 32.741 36.646 -3.905 RESID 74 (K): H 8.889 8.889 8.603 0.286 RESID 75 (G): N 109.821 109.821 108.688 1.133 RESID 75 (G): CA 44.235 44.235 45.895 -1.661 RESID 75 (G): H 8.418 8.418 8.382 0.036 RESID 76 (L): N 119.557 119.557 119.448 0.109 RESID 76 (L): HA 4.340 4.340 4.386 -0.046 RESID 76 (L): CA 52.374 52.374 54.620 -2.247 RESID 76 (L): CB 39.659 39.659 42.808 -3.149 RESID 76 (L): H 7.893 7.893 7.519 0.374 RESID 77 (V): N 118.411 118.411 118.029 0.382 RESID 77 (V): HA 4.393 4.393 4.369 0.024 RESID 77 (V): CA 58.445 58.445 60.997 -2.552 RESID 77 (V): CB 32.212 32.212 33.713 -1.501 RESID 77 (V): H 8.583 8.583 8.225 0.358 RESID 78 (G): N 111.284 111.284 109.669 1.615 RESID 78 (G): CA 41.998 41.998 45.040 -3.042 RESID 78 (G): H 8.218 8.218 8.341 -0.123 RESID 79 (K): N 120.895 120.895 122.614 -1.719 RESID 79 (K): HA 4.277 4.277 4.462 -0.185 RESID 79 (K): CA 54.451 54.451 55.780 -1.329 RESID 79 (K): CB 30.277 30.277 32.858 -2.581 RESID 79 (K): H 8.347 8.347 8.430 -0.083 RESID 80 (D): N 119.681 119.681 117.173 2.508 RESID 80 (D): HA 4.807 4.807 5.500 -0.693 RESID 80 (D): CA 51.234 51.234 52.568 -1.334 RESID 80 (D): CB 39.024 39.024 43.712 -4.688 RESID 80 (D): H 7.993 7.993 7.712 0.281 RESID 81 (T): N 118.659 118.659 112.884 5.775 RESID 81 (T): HA 4.076 4.076 4.477 -0.401 RESID 81 (T): CA 60.371 60.371 61.210 -0.839 RESID 81 (T): CB 67.694 67.694 71.691 -3.997 RESID 81 (T): H 8.002 8.002 8.367 -0.365 RESID 82 (R): N 127.944 127.944 122.839 5.105 RESID 82 (R): HA 4.597 4.597 5.176 -0.579 RESID 82 (R): CA 52.171 52.171 54.360 -2.189 RESID 82 (R): CB 29.608 29.608 33.748 -4.140 RESID 82 (R): H 8.183 8.183 8.320 -0.137 RESID 83 (V): N 121.617 121.617 118.312 3.305 RESID 83 (V): HA 4.064 4.064 4.188 -0.124 RESID 83 (V): CA 57.675 57.675 61.534 -3.859 RESID 83 (V): CB 30.315 30.315 34.790 -4.475 RESID 83 (V): H 8.639 8.639 8.403 0.236 RESID 84 (F): N 124.702 124.702 126.548 -1.846 RESID 84 (F): HA 4.967 4.967 4.816 0.151 RESID 84 (F): CA 53.799 53.799 54.698 -0.899 RESID 84 (F): CB 38.688 38.688 38.333 0.355 RESID 84 (F): H 9.198 9.198 9.031 0.167 RESID 85 (I): N 123.027 123.027 125.276 -2.249 RESID 85 (I): HA 4.447 4.447 4.066 0.381 RESID 85 (I): CA 57.913 57.913 62.471 -4.558 RESID 85 (I): CB 35.870 35.870 37.316 -1.446 RESID 85 (I): H 8.650 8.650 8.198 0.452 RESID 86 (E): N 124.137 124.137 124.401 -0.264 RESID 86 (E): HA 4.575 4.575 4.579 -0.004 RESID 86 (E): CA 51.531 51.531 54.436 -2.905 RESID 86 (E): CB 31.527 31.527 33.004 -1.477 RESID 86 (E): H 8.754 8.754 7.906 0.848 RESID 87 (L): N 120.087 120.087 119.726 0.361 RESID 87 (L): HA 4.861 4.861 5.303 -0.442 RESID 87 (L): CA 51.130 51.130 53.672 -2.542 RESID 87 (L): CB 41.260 41.260 44.365 -3.105 RESID 87 (L): H 8.394 8.394 8.299 0.095 RESID 88 (D): N 123.072 123.072 119.133 3.939 RESID 88 (D): HA 4.659 4.659 4.682 -0.023 RESID 88 (D): CA 49.219 49.219 53.721 -4.502 RESID 88 (D): CB 39.107 39.107 43.194 -4.087 RESID 88 (D): H 8.770 8.770 8.156 0.614 RESID 89 (E): N 117.437 117.437 117.681 -0.244 RESID 89 (E): HA 4.076 4.076 3.980 0.096 RESID 89 (E): CA 55.988 55.988 59.551 -3.563 RESID 89 (E): CB 26.162 26.162 28.782 -2.620 RESID 89 (E): H 9.033 9.033 8.823 0.210 RESID 90 (N): N 118.824 118.824 118.194 0.630 RESID 90 (N): HA 4.786 4.786 4.814 -0.028 RESID 90 (N): CA 50.170 50.170 52.932 -2.762 RESID 90 (N): CB 36.696 36.696 39.862 -3.166 RESID 90 (N): H 8.351 8.351 8.239 0.112 RESID 91 (A): N 118.167 118.167 121.735 -3.568 RESID 91 (A): HA 3.752 3.752 3.862 -0.110 RESID 91 (A): CA 51.255 51.255 52.980 -1.725 RESID 91 (A): CB 13.918 13.918 17.353 -3.435 RESID 91 (A): H 8.284 8.284 8.131 0.153 RESID 92 (D): N 118.574 118.574 117.836 0.738 RESID 92 (D): HA 4.932 4.932 4.747 0.185 RESID 92 (D): CA 50.816 50.816 53.796 -2.980 RESID 92 (D): CB 39.170 39.170 43.482 -4.312 RESID 92 (D): H 8.215 8.215 8.013 0.202 RESID 93 (V): N 121.604 121.604 119.663 1.941 RESID 93 (V): HA 4.069 4.069 4.189 -0.120 RESID 93 (V): CA 60.454 60.454 62.046 -1.592 RESID 93 (V): CB 28.988 28.988 30.718 -1.730 RESID 93 (V): H 8.440 8.440 8.527 -0.087 RESID 94 (Q): N 125.344 125.344 126.065 -0.721 RESID 94 (Q): HA 4.761 4.761 4.933 -0.172 RESID 94 (Q): CA 50.314 50.314 53.254 -2.940 RESID 94 (Q): CB 29.399 29.399 31.382 -1.983 RESID 94 (Q): H 8.958 8.958 7.959 0.999 RESID 95 (V): N 119.370 119.370 118.916 0.454 RESID 95 (V): HA 5.061 5.061 4.545 0.516 RESID 95 (V): CA 57.280 57.280 61.647 -4.367 RESID 95 (V): CB 30.926 30.926 34.369 -3.443 RESID 95 (V): H 8.420 8.420 8.450 -0.030 RESID 96 (F): N 126.219 126.219 127.936 -1.717 RESID 96 (F): HA 5.032 5.032 5.109 -0.077 RESID 96 (F): CA 53.890 53.890 56.102 -2.212 RESID 96 (F): CB 40.503 40.503 43.972 -3.469 RESID 96 (F): H 9.314 9.314 9.136 0.178 RESID 97 (I): N 123.424 123.424 116.227 7.197 RESID 97 (I): HA 4.814 4.814 4.097 0.717 RESID 97 (I): CA 55.066 55.066 56.969 -1.903 RESID 97 (I): CB 37.277 37.277 40.651 -3.374 RESID 97 (I): H 7.613 7.613 6.898 0.715 RESID 98 (P): HA 4.270 4.270 4.424 -0.154 RESID 98 (P): CA 59.998 59.998 62.959 -2.961 RESID 98 (P): CB 29.657 29.657 31.396 -1.739 RESID 99 (Q): N 121.028 121.028 123.496 -2.468 RESID 99 (Q): HA 4.455 4.455 4.508 -0.053 RESID 99 (Q): CA 52.620 52.620 55.114 -2.494 RESID 99 (Q): CB 28.443 28.443 31.657 -3.214 RESID 99 (Q): H 8.507 8.507 8.355 0.152 RESID 100 (G): N 110.029 110.029 108.685 1.344 RESID 100 (G): CA 42.628 42.628 45.830 -3.202 RESID 100 (G): H 8.356 8.356 8.397 -0.041 RESID 101 (E): N 120.385 120.385 122.917 -2.532 RESID 101 (E): HA 4.291 4.291 4.373 -0.082 RESID 101 (E): CA 53.751 53.751 55.873 -2.122 RESID 101 (E): CB 27.830 27.830 28.680 -0.850 RESID 101 (E): H 8.378 8.378 8.759 -0.381 RESID 102 (I): N 120.838 120.838 120.730 0.108 RESID 102 (I): HA 4.166 4.166 4.326 -0.160 RESID 102 (I): CA 58.368 58.368 60.450 -2.082 RESID 102 (I): CB 36.713 36.713 39.004 -2.291 RESID 102 (I): H 8.168 8.168 7.590 0.578 N HA C CA CB H RESID 3 (Q): -0.371 0.159 ----- ----- -2.492 0.481 RESID 4 (D): 3.038 -0.122 ----- -2.418 -2.693 -0.404 RESID 5 (G): -0.461 ----- ----- -1.848 ----- -0.106 RESID 6 (K): -0.563 -0.271 ----- -3.240 -3.692 0.106 RESID 7 (E): -3.739 -0.088 ----- -2.814 -0.341 -0.247 RESID 8 (T): 5.063 -0.042 ----- -1.921 -3.199 0.798 RESID 9 (T): -0.572 -0.091 ----- -2.677 -2.269 -0.414 RESID 10 (T): 4.014 -0.181 ----- -2.131 -3.400 0.791 RESID 11 (I): 4.600 -0.466 ----- -1.457 -5.354 -0.116 RESID 12 (R): 3.165 0.400 ----- -4.460 -2.484 -0.253 RESID 13 (L): -0.178 0.266 ----- -3.134 -0.353 -0.196 RESID 14 (I): -1.337 -0.450 ----- -1.836 -1.018 0.265 RESID 15 (N): -0.585 -0.063 ----- -3.034 -3.462 -0.542 RESID 16 (Q): 6.097 1.248 ----- -3.745 -1.377 1.328 RESID 17 (T): 0.284 0.420 ----- -2.143 -1.304 0.609 RESID 18 (Y): -5.181 -0.397 ----- -1.134 -2.738 -1.080 RESID 19 (F): 3.271 0.142 ----- -2.968 -1.629 1.262 RESID 20 (N): 0.073 -0.734 ----- -0.274 -4.953 0.242 RESID 21 (V): -0.661 0.075 ----- -2.216 -3.887 -0.730 RESID 22 (K): 0.274 0.220 ----- -4.743 0.387 1.013 RESID 23 (N): 1.723 -0.575 ----- -1.828 -4.558 0.412 RESID 24 (I): -4.348 0.593 ----- -4.275 -1.629 0.706 RESID 25 (K): 0.551 -0.628 ----- -1.876 -4.218 0.116 RESID 26 (V): 8.509 -0.313 ----- -1.244 -4.019 -0.088 RESID 27 (T): 0.456 0.200 ----- -5.141 -2.134 0.432 RESID 28 (W): -2.361 0.011 ----- -2.018 -0.891 1.184 RESID 29 (N): 0.039 -1.236 ----- -1.820 -7.551 0.930 RESID 30 (D): -0.614 -0.047 ----- -3.495 -4.233 0.366 RESID 31 (G): -0.186 ----- ----- -1.617 ----- 0.063 RESID 32 (K): 0.628 -0.591 ----- -2.008 -5.931 0.087 RESID 33 (E): -2.494 -0.389 ----- -1.814 -1.646 -0.524 RESID 34 (Q): 4.495 -0.353 ----- -2.270 -3.140 0.458 RESID 35 (T): 4.353 -0.068 ----- -1.542 -3.053 0.116 RESID 36 (V): 1.814 -0.001 ----- -3.121 -1.932 0.320 RESID 37 (N): 1.555 -0.018 ----- -0.798 -3.257 0.053 RESID 38 (T): 0.200 0.056 ----- -2.975 -2.857 -0.029 RESID 39 (L): 2.920 -0.263 ----- -2.302 -3.693 -0.452 RESID 40 (G): 5.055 ----- ----- -1.866 ----- 1.201 RESID 41 (S): -3.380 -0.569 ----- -3.324 -2.523 -0.718 RESID 42 (H): 0.684 0.250 ----- -3.155 -4.871 -1.083 RESID 43 (D): 0.348 0.406 ----- -5.212 -1.342 -0.056 RESID 44 (S): -2.844 0.035 ----- -3.270 -1.117 -0.126 RESID 45 (I): -1.070 -0.093 ----- -3.269 -2.289 0.493 RESID 46 (D): -2.065 0.263 ----- -3.167 -2.066 -0.378 RESID 47 (F): -0.791 -0.045 ----- -2.640 -3.264 1.076 RESID 48 (S): -2.889 0.218 ----- -9.607 -1.699 0.106 RESID 49 (S): 3.428 -0.240 ----- -1.829 -3.679 0.490 RESID 50 (D): 0.050 -0.442 ----- -1.327 -3.058 -0.216 RESID 51 (A): -1.892 -0.085 ----- -2.939 -2.302 0.685 RESID 52 (G): -0.804 ----- ----- -2.767 ----- -0.337 RESID 53 (S): -2.392 -0.170 ----- -1.630 -2.950 0.049 RESID 54 (V): 2.664 0.085 ----- -1.537 -5.463 0.023 RESID 55 (Y): 5.616 -0.011 ----- -2.009 -2.918 0.149 RESID 56 (K): 1.975 -0.254 ----- -2.007 -4.267 -0.409 RESID 57 (M): 1.089 0.118 ----- -2.403 -2.164 -0.409 RESID 58 (D): -2.587 0.405 ----- -2.143 -0.429 0.487 RESID 59 (V): -4.025 0.446 ----- -4.296 0.658 0.002 RESID 60 (T): 0.472 0.173 ----- -3.673 -1.065 -0.361 RESID 61 (G): -4.853 ----- ----- -0.737 ----- -1.178 RESID 62 (T): -3.516 0.171 ----- -3.055 -2.536 0.158 RESID 63 (T): -1.434 0.640 ----- -2.622 -1.399 0.483 RESID 64 (Q): -0.870 -0.201 ----- -2.424 -2.245 -0.428 RESID 65 (S): -3.273 0.035 ----- -3.017 -3.317 0.086 RESID 66 (G): 0.324 ----- ----- -2.522 ----- 0.034 RESID 67 (E): -0.101 -0.091 ----- -2.266 -3.883 -0.210 RESID 68 (K): 1.455 -0.008 ----- -2.558 -3.143 0.194 RESID 69 (F): 3.716 0.082 ----- -3.667 -1.347 -0.391 RESID 70 (T): 0.138 0.297 ----- -2.097 -1.419 0.125 RESID 71 (G): 1.897 ----- ----- -2.376 ----- 0.936 RESID 72 (H): -1.657 0.217 ----- -3.777 -1.831 0.180 RESID 73 (F): -1.486 0.172 ----- -2.817 -2.853 -0.113 RESID 74 (K): 2.589 -0.243 ----- -2.708 -3.905 0.286 RESID 75 (G): 1.133 ----- ----- -1.661 ----- 0.036 RESID 76 (L): 0.109 -0.046 ----- -2.247 -3.149 0.374 RESID 77 (V): 0.382 0.024 ----- -2.552 -1.501 0.358 RESID 78 (G): 1.615 ----- ----- -3.042 ----- -0.123 RESID 79 (K): -1.719 -0.185 ----- -1.329 -2.581 -0.083 RESID 80 (D): 2.508 -0.693 ----- -1.334 -4.688 0.281 RESID 81 (T): 5.775 -0.401 ----- -0.839 -3.997 -0.365 RESID 82 (R): 5.105 -0.579 ----- -2.189 -4.140 -0.137 RESID 83 (V): 3.305 -0.124 ----- -3.859 -4.475 0.236 RESID 84 (F): -1.846 0.151 ----- -0.899 0.355 0.167 RESID 85 (I): -2.249 0.381 ----- -4.558 -1.446 0.452 RESID 86 (E): -0.264 -0.004 ----- -2.905 -1.477 0.848 RESID 87 (L): 0.361 -0.442 ----- -2.542 -3.105 0.095 RESID 88 (D): 3.939 -0.023 ----- -4.502 -4.087 0.614 RESID 89 (E): -0.244 0.096 ----- -3.563 -2.620 0.210 RESID 90 (N): 0.630 -0.028 ----- -2.762 -3.166 0.112 RESID 91 (A): -3.568 -0.110 ----- -1.725 -3.435 0.153 RESID 92 (D): 0.738 0.185 ----- -2.980 -4.312 0.202 RESID 93 (V): 1.941 -0.120 ----- -1.592 -1.730 -0.087 RESID 94 (Q): -0.721 -0.172 ----- -2.940 -1.983 0.999 RESID 95 (V): 0.454 0.516 ----- -4.367 -3.443 -0.030 RESID 96 (F): -1.717 -0.077 ----- -2.212 -3.469 0.178 RESID 97 (I): 7.197 0.717 ----- -1.903 -3.374 0.715 RESID 98 (P): ----- -0.154 ----- -2.961 -1.739 ----- RESID 99 (Q): -2.468 -0.053 ----- -2.494 -3.214 0.152 RESID 100 (G): 1.344 ----- ----- -3.202 ----- -0.041 RESID 101 (E): -2.532 -0.082 ----- -2.122 -0.850 -0.381 RESID 102 (I): 0.108 -0.160 ----- -2.082 -2.291 0.578 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 99 Average Difference: -0.428 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 91 Average Difference: 0.040 +/- 0.352 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: 2.885 ppm Count: 100 Average Difference: 2.620 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 3.081 ppm Count: 91 Average Difference: 2.730 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 99 Average Difference: -0.134 +/- 0.502 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.904 -0.673 RESID 2 (A): CA 50.533 50.533 52.239 -1.706 RESID 2 (A): CB 16.644 16.644 20.235 -3.591 RESID 3 (Q): N 118.180 118.180 117.610 0.570 RESID 3 (Q): HA 4.268 4.268 4.442 -0.174 RESID 3 (Q): CB 26.439 26.439 29.402 -2.963 RESID 3 (Q): H 8.579 8.579 8.832 -0.253 RESID 4 (D): N 120.328 120.328 118.073 2.255 RESID 4 (D): HA 4.497 4.497 4.726 -0.229 RESID 4 (D): CA 51.765 51.765 53.683 -1.918 RESID 4 (D): CB 38.522 38.522 41.589 -3.067 RESID 4 (D): H 8.061 8.061 8.167 -0.106 RESID 5 (G): N 109.114 109.114 109.855 -0.741 RESID 5 (G): CA 43.030 43.030 45.142 -2.112 RESID 5 (G): H 8.322 8.322 8.353 -0.031 RESID 6 (K): N 120.397 120.397 121.272 -0.875 RESID 6 (K): HA 4.297 4.297 4.468 -0.171 RESID 6 (K): CA 53.319 53.319 56.096 -2.777 RESID 6 (K): CB 30.441 30.441 33.053 -2.612 RESID 6 (K): H 8.030 8.030 7.631 0.399 RESID 7 (E): N 122.113 122.113 121.072 1.041 RESID 7 (E): HA 4.295 4.295 4.459 -0.164 RESID 7 (E): CA 53.287 53.287 55.832 -2.545 RESID 7 (E): CB 27.757 27.757 29.997 -2.240 RESID 7 (E): H 8.464 8.464 8.520 -0.056 RESID 8 (T): N 114.459 114.459 111.886 2.573 RESID 8 (T): HA 4.543 4.543 4.743 -0.200 RESID 8 (T): CA 57.966 57.966 61.102 -3.136 RESID 8 (T): CB 68.123 68.123 69.955 -1.832 RESID 8 (T): H 7.984 7.984 7.670 0.314 RESID 9 (T): N 116.229 116.229 114.177 2.052 RESID 9 (T): HA 4.584 4.584 4.774 -0.190 RESID 9 (T): CA 58.575 58.575 61.309 -2.734 RESID 9 (T): CB 67.866 67.866 69.969 -2.103 RESID 9 (T): H 8.140 8.140 8.266 -0.126 RESID 10 (T): N 118.509 118.509 113.724 4.785 RESID 10 (T): HA 4.563 4.563 4.619 -0.056 RESID 10 (T): CA 59.364 59.364 61.368 -2.004 RESID 10 (T): CB 68.411 68.411 72.249 -3.838 RESID 10 (T): H 8.544 8.544 7.735 0.809 RESID 11 (I): N 126.772 126.772 119.256 7.516 RESID 11 (I): HA 4.025 4.025 4.507 -0.482 RESID 11 (I): CA 57.323 57.323 59.368 -2.046 RESID 11 (I): CB 36.340 36.340 42.108 -5.768 RESID 11 (I): H 8.595 8.595 8.367 0.228 RESID 12 (R): N 125.922 125.922 123.697 2.225 RESID 12 (R): HA 4.993 4.993 4.689 0.304 RESID 12 (R): CA 50.890 50.890 54.776 -3.886 RESID 12 (R): CB 30.964 30.964 34.278 -3.314 RESID 12 (R): H 8.031 8.031 8.296 -0.265 RESID 13 (L): N 126.771 126.771 126.363 0.408 RESID 13 (L): HA 4.943 4.943 4.609 0.334 RESID 13 (L): CA 50.626 50.626 54.448 -3.822 RESID 13 (L): CB 42.033 42.033 43.413 -1.380 RESID 13 (L): H 8.828 8.828 9.023 -0.195 RESID 14 (I): N 123.438 123.438 122.586 0.852 RESID 14 (I): HA 4.177 4.177 4.578 -0.401 RESID 14 (I): CA 58.514 58.514 60.034 -1.520 RESID 14 (I): CB 38.667 38.667 39.907 -1.240 RESID 14 (I): H 8.847 8.847 8.825 0.022 RESID 15 (N): N 123.130 123.130 125.329 -2.199 RESID 15 (N): HA 4.880 4.880 4.709 0.171 RESID 15 (N): CA 48.668 48.668 52.200 -3.532 RESID 15 (N): CB 34.821 34.821 37.813 -2.992 RESID 15 (N): H 8.446 8.446 8.538 -0.092 RESID 16 (Q): N 125.061 125.061 120.580 4.481 RESID 16 (Q): HA 4.531 4.531 3.573 0.958 RESID 16 (Q): CA 52.160 52.160 54.940 -2.780 RESID 16 (Q): CB 26.904 26.904 27.021 -0.117 RESID 16 (Q): H 9.063 9.063 7.779 1.284 RESID 17 (T): N 110.936 110.936 110.124 0.812 RESID 17 (T): HA 4.415 4.415 4.411 0.004 RESID 17 (T): CA 58.240 58.240 58.909 -0.669 RESID 17 (T): CB 67.913 67.913 70.202 -2.289 RESID 17 (T): H 7.765 7.765 7.842 -0.077 RESID 18 (Y): N 112.380 112.380 118.494 -6.114 RESID 18 (Y): HA 4.355 4.355 4.550 -0.195 RESID 18 (Y): CA 54.029 54.029 56.983 -2.954 RESID 18 (Y): CB 34.567 34.567 37.994 -3.427 RESID 18 (Y): H 6.950 6.950 8.360 -1.410 RESID 19 (F): N 119.710 119.710 112.371 7.339 RESID 19 (F): HA 4.996 4.996 4.679 0.317 RESID 19 (F): CA 52.010 52.010 54.098 -2.088 RESID 19 (F): CB 38.471 38.471 40.285 -1.813 RESID 19 (F): H 8.014 8.014 6.535 1.479 RESID 20 (N): N 117.921 117.921 117.333 0.588 RESID 20 (N): HA 4.689 4.689 5.475 -0.786 RESID 20 (N): CA 52.037 52.037 52.038 -0.001 RESID 20 (N): CB 36.306 36.306 41.179 -4.873 RESID 20 (N): H 8.724 8.724 8.437 0.287 RESID 21 (V): N 115.311 115.311 115.029 0.282 RESID 21 (V): HA 4.884 4.884 5.013 -0.129 RESID 21 (V): CA 57.501 57.501 60.115 -2.614 RESID 21 (V): CB 31.845 31.845 35.900 -4.055 RESID 21 (V): H 8.186 8.186 8.822 -0.636 RESID 22 (K): N 119.772 119.772 121.712 -1.940 RESID 22 (K): HA 5.002 5.002 4.697 0.305 RESID 22 (K): CA 51.533 51.533 55.841 -4.308 RESID 22 (K): CB 34.265 34.265 33.268 0.997 RESID 22 (K): H 9.331 9.331 8.246 1.085 RESID 23 (N): N 116.781 116.781 114.721 2.060 RESID 23 (N): HA 4.203 4.203 4.763 -0.560 RESID 23 (N): CA 50.933 50.933 52.685 -1.752 RESID 23 (N): CB 34.520 34.520 38.775 -4.255 RESID 23 (N): H 8.573 8.573 8.134 0.439 RESID 24 (I): N 118.303 118.303 121.905 -3.602 RESID 24 (I): HA 4.744 4.744 4.028 0.716 RESID 24 (I): CA 57.544 57.544 61.337 -3.792 RESID 24 (I): CB 36.236 36.236 37.423 -1.187 RESID 24 (I): H 8.329 8.329 8.343 -0.014 RESID 25 (K): N 129.189 129.189 128.497 0.692 RESID 25 (K): HA 4.886 4.886 4.847 0.039 RESID 25 (K): CA 52.761 52.761 55.218 -2.457 RESID 25 (K): CB 31.647 31.647 33.567 -1.920 RESID 25 (K): H 9.102 9.102 8.423 0.679 RESID 26 (V): N 129.283 129.283 124.920 4.363 RESID 26 (V): HA 4.966 4.966 4.797 0.169 RESID 26 (V): CA 58.099 58.099 59.417 -1.318 RESID 26 (V): CB 31.370 31.370 36.440 -5.070 RESID 26 (V): H 9.057 9.057 9.076 -0.019 RESID 27 (T): N 120.185 120.185 121.117 -0.932 RESID 27 (T): HA 5.542 5.542 5.127 0.415 RESID 27 (T): CA 56.977 56.977 61.755 -4.778 RESID 27 (T): CB 68.220 68.220 71.411 -3.191 RESID 27 (T): H 9.177 9.177 8.341 0.836 RESID 28 (W): N 123.046 123.046 121.061 1.985 RESID 28 (W): HA 5.390 5.390 5.247 0.143 RESID 28 (W): CA 53.617 53.617 56.024 -2.407 RESID 28 (W): CB 29.962 29.962 30.891 -0.929 RESID 28 (W): H 8.787 8.787 7.916 0.871 RESID 29 (N): N 116.792 116.792 117.140 -0.348 RESID 29 (N): HA 3.416 3.416 4.636 -1.220 RESID 29 (N): CA 51.265 51.265 52.693 -1.427 RESID 29 (N): CB 34.179 34.179 41.587 -7.408 RESID 29 (N): H 8.193 8.193 7.608 0.585 RESID 30 (D): N 118.710 118.710 119.932 -1.222 RESID 30 (D): HA 4.517 4.517 4.682 -0.165 RESID 30 (D): CA 51.462 51.462 54.481 -3.019 RESID 30 (D): CB 36.498 36.498 40.285 -3.787 RESID 30 (D): H 8.937 8.937 8.415 0.522 RESID 31 (G): N 106.542 106.542 111.356 -4.814 RESID 31 (G): CA 43.466 43.466 45.067 -1.601 RESID 31 (G): H 7.594 7.594 8.153 -0.559 RESID 32 (K): N 121.904 121.904 120.144 1.760 RESID 32 (K): HA 3.889 3.889 4.408 -0.519 RESID 32 (K): CA 52.825 52.825 54.603 -1.778 RESID 32 (K): CB 28.130 28.130 33.124 -4.994 RESID 32 (K): H 7.510 7.510 7.634 -0.124 RESID 33 (E): N 119.124 119.124 123.120 -3.996 RESID 33 (E): HA 5.280 5.280 4.848 0.432 RESID 33 (E): CA 52.331 52.331 53.991 -1.660 RESID 33 (E): CB 31.709 31.709 32.755 -1.046 RESID 33 (E): H 7.843 7.843 8.155 -0.312 RESID 34 (Q): N 123.230 123.230 118.413 4.817 RESID 34 (Q): HA 4.423 4.423 4.725 -0.302 RESID 34 (Q): CA 52.297 52.297 54.879 -2.582 RESID 34 (Q): CB 30.242 30.242 32.285 -2.043 RESID 34 (Q): H 9.114 9.114 9.077 0.037 RESID 35 (T): N 119.194 119.194 115.249 3.945 RESID 35 (T): HA 5.241 5.241 5.314 -0.073 RESID 35 (T): CA 58.075 58.075 59.435 -1.360 RESID 35 (T): CB 67.936 67.936 70.331 -2.395 RESID 35 (T): H 8.397 8.397 8.175 0.222 RESID 36 (V): N 126.317 126.317 126.287 0.030 RESID 36 (V): HA 4.166 4.166 3.989 0.177 RESID 36 (V): CA 58.296 58.296 62.141 -3.845 RESID 36 (V): CB 31.785 31.785 32.808 -1.023 RESID 36 (V): H 8.976 8.976 7.955 1.021 RESID 37 (N): N 126.536 126.536 119.429 7.107 RESID 37 (N): HA 4.361 4.361 4.576 -0.215 RESID 37 (N): CA 55.094 55.094 55.457 -0.363 RESID 37 (N): CB 35.754 35.754 39.070 -3.316 RESID 37 (N): H 8.974 8.974 8.616 0.358 RESID 38 (T): N 112.460 112.460 113.009 -0.549 RESID 38 (T): HA 4.850 4.850 4.825 0.025 RESID 38 (T): CA 58.536 58.536 61.711 -3.175 RESID 38 (T): CB 69.085 69.085 71.498 -2.413 RESID 38 (T): H 7.762 7.762 7.775 -0.013 RESID 39 (L): N 126.316 126.316 123.892 2.424 RESID 39 (L): HA 4.543 4.543 4.762 -0.219 RESID 39 (L): CA 51.785 51.785 53.016 -1.231 RESID 39 (L): CB 42.341 42.341 45.373 -3.032 RESID 39 (L): H 8.572 8.572 9.181 -0.609 RESID 40 (G): N 116.669 116.669 112.363 4.306 RESID 40 (G): CA 42.265 42.265 44.487 -2.222 RESID 40 (G): H 9.303 9.303 8.449 0.854 RESID 41 (S): N 113.384 113.384 116.867 -3.483 RESID 41 (S): HA 3.612 3.612 4.246 -0.634 RESID 41 (S): CA 56.211 56.211 59.017 -2.806 RESID 41 (S): CB 60.482 60.482 63.839 -3.357 RESID 41 (S): H 7.883 7.883 8.222 -0.339 RESID 42 (H): N 120.045 120.045 118.380 1.665 RESID 42 (H): HA 4.432 4.432 4.159 0.273 RESID 42 (H): CA 55.004 55.004 58.319 -3.315 RESID 42 (H): CB 23.445 23.445 28.766 -5.321 RESID 42 (H): H 7.882 7.882 8.927 -1.045 RESID 43 (D): N 119.308 119.308 120.419 -1.111 RESID 43 (D): HA 5.037 5.037 4.782 0.255 RESID 43 (D): CA 50.078 50.078 55.661 -5.583 RESID 43 (D): CB 40.709 40.709 41.820 -1.111 RESID 43 (D): H 7.906 7.906 7.525 0.381 RESID 44 (S): N 111.544 111.544 112.609 -1.065 RESID 44 (S): HA 5.617 5.617 5.365 0.252 RESID 44 (S): CA 53.597 53.597 57.008 -3.411 RESID 44 (S): CB 65.207 65.207 66.443 -1.236 RESID 44 (S): H 8.396 8.396 8.451 -0.055 RESID 45 (I): N 119.898 119.898 121.365 -1.467 RESID 45 (I): HA 4.510 4.510 4.697 -0.187 RESID 45 (I): CA 57.040 57.040 60.083 -3.043 RESID 45 (I): CB 39.246 39.246 42.148 -2.902 RESID 45 (I): H 8.726 8.726 8.989 -0.263 RESID 46 (D): N 123.866 123.866 125.811 -1.945 RESID 46 (D): HA 5.521 5.521 5.300 0.221 RESID 46 (D): CA 49.373 49.373 52.276 -2.903 RESID 46 (D): CB 40.812 40.812 42.352 -1.540 RESID 46 (D): H 7.891 7.891 8.290 -0.399 RESID 47 (F): N 116.649 116.649 116.196 0.453 RESID 47 (F): HA 4.773 4.773 4.833 -0.060 RESID 47 (F): CA 53.088 53.088 56.140 -3.052 RESID 47 (F): CB 37.740 37.740 41.274 -3.534 RESID 47 (F): H 8.654 8.654 7.869 0.785 RESID 48 (S): N 114.033 114.033 116.353 -2.320 RESID 48 (S): HA 4.729 4.729 4.335 0.394 RESID 48 (S): CA 49.403 49.403 59.295 -9.892 RESID 48 (S): CB 61.957 61.957 63.827 -1.870 RESID 48 (S): H 8.667 8.667 8.564 0.103 RESID 49 (S): N 119.169 119.169 115.705 3.464 RESID 49 (S): HA 4.357 4.357 4.697 -0.340 RESID 49 (S): CA 55.003 55.003 57.171 -2.168 RESID 49 (S): CB 61.708 61.708 65.669 -3.962 RESID 49 (S): H 8.644 8.644 8.167 0.477 RESID 50 (D): N 120.389 120.389 122.216 -1.827 RESID 50 (D): HA 4.445 4.445 4.804 -0.359 RESID 50 (D): CA 52.432 52.432 54.368 -1.936 RESID 50 (D): CB 38.122 38.122 39.336 -1.214 RESID 50 (D): H 8.743 8.743 9.257 -0.514 RESID 51 (A): N 120.149 120.149 121.074 -0.925 RESID 51 (A): HA 4.626 4.626 4.712 -0.086 RESID 51 (A): CA 48.702 48.702 51.221 -2.519 RESID 51 (A): CB 19.196 19.196 21.791 -2.595 RESID 51 (A): H 8.178 8.178 7.400 0.778 RESID 52 (G): N 106.575 106.575 104.845 1.730 RESID 52 (G): CA 42.867 42.867 45.398 -2.531 RESID 52 (G): H 8.465 8.465 8.791 -0.326 RESID 53 (S): N 111.247 111.247 113.115 -1.868 RESID 53 (S): HA 4.371 4.371 4.539 -0.168 RESID 53 (S): CA 55.270 55.270 56.998 -1.728 RESID 53 (S): CB 61.515 61.515 65.454 -3.939 RESID 53 (S): H 7.606 7.606 7.469 0.137 RESID 54 (V): N 124.481 124.481 120.486 3.995 RESID 54 (V): HA 4.306 4.306 4.257 0.049 RESID 54 (V): CA 59.775 59.775 61.703 -1.928 RESID 54 (V): CB 29.693 29.693 35.813 -6.120 RESID 54 (V): H 8.587 8.587 8.671 -0.084 RESID 55 (Y): N 122.616 122.616 118.585 4.031 RESID 55 (Y): HA 5.181 5.181 5.069 0.112 RESID 55 (Y): CA 53.682 53.682 55.373 -1.691 RESID 55 (Y): CB 36.877 36.877 39.929 -3.052 RESID 55 (Y): H 8.586 8.586 8.047 0.539 RESID 56 (K): N 121.197 121.197 118.518 2.679 RESID 56 (K): HA 4.756 4.756 5.041 -0.285 RESID 56 (K): CA 53.406 53.406 55.142 -1.736 RESID 56 (K): CB 32.473 32.473 36.658 -4.185 RESID 56 (K): H 7.276 7.276 7.453 -0.177 RESID 57 (M): N 122.040 122.040 120.354 1.686 RESID 57 (M): HA 5.440 5.440 5.195 0.245 RESID 57 (M): CA 52.893 52.893 55.430 -2.537 RESID 57 (M): CB 35.646 35.646 37.679 -2.033 RESID 57 (M): H 8.637 8.637 9.043 -0.406 RESID 58 (D): N 125.086 125.086 126.522 -1.436 RESID 58 (D): HA 5.740 5.740 5.330 0.410 RESID 58 (D): CA 50.784 50.784 53.133 -2.349 RESID 58 (D): CB 42.339 42.339 42.218 0.121 RESID 58 (D): H 9.367 9.367 8.585 0.782 RESID 59 (V): N 120.817 120.817 124.330 -3.513 RESID 59 (V): HA 5.058 5.058 5.116 -0.058 RESID 59 (V): CA 58.103 58.103 59.642 -1.539 RESID 59 (V): CB 33.782 33.782 35.926 -2.144 RESID 59 (V): H 8.890 8.890 8.502 0.388 RESID 60 (T): N 120.028 120.028 121.648 -1.620 RESID 60 (T): HA 5.125 5.125 4.850 0.275 RESID 60 (T): CA 56.923 56.923 61.504 -4.581 RESID 60 (T): CB 68.946 68.946 69.593 -0.647 RESID 60 (T): H 8.578 8.578 9.032 -0.454 RESID 61 (G): N 108.812 108.812 114.491 -5.679 RESID 61 (G): CA 43.194 43.194 43.021 0.173 RESID 61 (G): H 7.330 7.330 8.278 -0.948 RESID 62 (T): N 111.342 111.342 114.656 -3.314 RESID 62 (T): HA 5.333 5.333 5.224 0.109 RESID 62 (T): CA 57.514 57.514 60.754 -3.240 RESID 62 (T): CB 69.348 69.348 72.249 -2.901 RESID 62 (T): H 8.013 8.013 7.727 0.286 RESID 63 (T): N 115.003 115.003 116.680 -1.677 RESID 63 (T): HA 4.751 4.751 4.592 0.159 RESID 63 (T): CA 58.700 58.700 60.283 -1.583 RESID 63 (T): CB 68.654 68.654 70.019 -1.365 RESID 63 (T): H 9.432 9.432 8.786 0.646 RESID 64 (Q): N 120.671 120.671 122.152 -1.481 RESID 64 (Q): HA 3.842 3.842 3.966 -0.124 RESID 64 (Q): CA 56.272 56.272 58.936 -2.664 RESID 64 (Q): CB 26.086 26.086 28.561 -2.475 RESID 64 (Q): H 8.037 8.037 8.646 -0.609 RESID 65 (S): N 110.096 110.096 113.241 -3.145 RESID 65 (S): HA 4.351 4.351 4.324 0.027 RESID 65 (S): CA 55.577 55.577 58.682 -3.105 RESID 65 (S): CB 60.350 60.350 63.192 -2.842 RESID 65 (S): H 7.670 7.670 7.765 -0.095 RESID 66 (G): N 109.466 109.466 108.632 0.834 RESID 66 (G): CA 42.650 42.650 45.386 -2.736 RESID 66 (G): H 7.810 7.810 7.769 0.041 RESID 67 (E): N 121.149 121.149 120.651 0.498 RESID 67 (E): HA 4.303 4.303 4.391 -0.088 RESID 67 (E): CA 53.919 53.919 55.876 -1.957 RESID 67 (E): CB 27.030 27.030 31.322 -4.292 RESID 67 (E): H 7.518 7.518 7.720 -0.202 RESID 68 (K): N 124.553 124.553 123.540 1.013 RESID 68 (K): HA 4.886 4.886 5.043 -0.157 RESID 68 (K): CA 53.002 53.002 55.157 -2.155 RESID 68 (K): CB 31.499 31.499 35.263 -3.764 RESID 68 (K): H 8.631 8.631 8.495 0.136 RESID 69 (F): N 119.363 119.363 120.286 -0.923 RESID 69 (F): HA 5.162 5.162 5.088 0.074 RESID 69 (F): CA 52.610 52.610 55.740 -3.130 RESID 69 (F): CB 39.531 39.531 41.358 -1.827 RESID 69 (F): H 8.180 8.180 8.598 -0.418 RESID 70 (T): N 113.468 113.468 111.767 1.701 RESID 70 (T): HA 5.331 5.331 4.763 0.568 RESID 70 (T): CA 57.694 57.694 60.017 -2.324 RESID 70 (T): CB 69.969 69.969 72.246 -2.277 RESID 70 (T): H 8.623 8.623 8.597 0.026 RESID 71 (G): N 110.469 110.469 108.382 2.087 RESID 71 (G): CA 42.758 42.758 44.504 -1.746 RESID 71 (G): H 8.955 8.955 7.646 1.309 RESID 72 (H): N 121.565 121.565 125.530 -3.965 RESID 72 (H): HA 5.286 5.286 4.974 0.312 RESID 72 (H): CA 51.920 51.920 55.056 -3.136 RESID 72 (H): CB 28.409 28.409 28.946 -0.537 RESID 72 (H): H 8.162 8.162 7.993 0.169 RESID 73 (F): N 122.114 122.114 124.995 -2.881 RESID 73 (F): HA 4.994 4.994 4.893 0.101 RESID 73 (F): CA 54.002 54.002 56.804 -2.802 RESID 73 (F): CB 40.278 40.278 41.600 -1.322 RESID 73 (F): H 9.117 9.117 9.271 -0.154 RESID 74 (K): N 122.834 122.834 121.040 1.794 RESID 74 (K): HA 4.876 4.876 5.103 -0.227 RESID 74 (K): CA 52.801 52.801 55.109 -2.308 RESID 74 (K): CB 32.741 32.741 36.451 -3.710 RESID 74 (K): H 8.889 8.889 8.620 0.269 RESID 75 (G): N 109.821 109.821 108.575 1.246 RESID 75 (G): CA 44.235 44.235 45.619 -1.384 RESID 75 (G): H 8.418 8.418 8.431 -0.013 RESID 76 (L): N 119.557 119.557 119.325 0.232 RESID 76 (L): HA 4.340 4.340 5.053 -0.713 RESID 76 (L): CA 52.374 52.374 53.664 -1.290 RESID 76 (L): CB 39.659 39.659 43.487 -3.828 RESID 76 (L): H 7.893 7.893 7.728 0.165 RESID 77 (V): N 118.411 118.411 117.995 0.416 RESID 77 (V): HA 4.393 4.393 4.556 -0.163 RESID 77 (V): CA 58.445 58.445 60.713 -2.268 RESID 77 (V): CB 32.212 32.212 34.684 -2.472 RESID 77 (V): H 8.583 8.583 7.895 0.688 RESID 78 (G): N 111.284 111.284 109.037 2.247 RESID 78 (G): CA 41.998 41.998 44.245 -2.247 RESID 78 (G): H 8.218 8.218 8.076 0.142 RESID 79 (K): N 120.895 120.895 119.934 0.961 RESID 79 (K): HA 4.277 4.277 4.281 -0.004 RESID 79 (K): CA 54.451 54.451 56.585 -2.134 RESID 79 (K): CB 30.277 30.277 32.797 -2.520 RESID 79 (K): H 8.347 8.347 8.335 0.012 RESID 80 (D): N 119.681 119.681 116.416 3.265 RESID 80 (D): HA 4.807 4.807 5.162 -0.355 RESID 80 (D): CA 51.234 51.234 52.734 -1.500 RESID 80 (D): CB 39.024 39.024 44.493 -5.470 RESID 80 (D): H 7.993 7.993 7.579 0.414 RESID 81 (T): N 118.659 118.659 113.419 5.240 RESID 81 (T): HA 4.076 4.076 4.477 -0.401 RESID 81 (T): CA 60.371 60.371 61.322 -0.951 RESID 81 (T): CB 67.694 67.694 70.155 -2.461 RESID 81 (T): H 8.002 8.002 8.016 -0.014 RESID 82 (R): N 127.944 127.944 126.472 1.472 RESID 82 (R): HA 4.597 4.597 5.263 -0.666 RESID 82 (R): CA 52.171 52.171 55.340 -3.169 RESID 82 (R): CB 29.608 29.608 32.057 -2.449 RESID 82 (R): H 8.183 8.183 8.380 -0.197 RESID 83 (V): N 121.617 121.617 120.299 1.318 RESID 83 (V): HA 4.064 4.064 4.225 -0.161 RESID 83 (V): CA 57.675 57.675 60.930 -3.255 RESID 83 (V): CB 30.315 30.315 34.190 -3.875 RESID 83 (V): H 8.639 8.639 8.271 0.368 RESID 84 (F): N 124.702 124.702 126.742 -2.040 RESID 84 (F): HA 4.967 4.967 4.906 0.061 RESID 84 (F): CA 53.799 53.799 54.201 -0.402 RESID 84 (F): CB 38.688 38.688 38.831 -0.143 RESID 84 (F): H 9.198 9.198 9.112 0.086 RESID 85 (I): N 123.027 123.027 125.423 -2.396 RESID 85 (I): HA 4.447 4.447 4.172 0.275 RESID 85 (I): CA 57.913 57.913 62.167 -4.254 RESID 85 (I): CB 35.870 35.870 37.556 -1.686 RESID 85 (I): H 8.650 8.650 8.222 0.428 RESID 86 (E): N 124.137 124.137 125.495 -1.358 RESID 86 (E): HA 4.575 4.575 4.899 -0.324 RESID 86 (E): CA 51.531 51.531 54.064 -2.533 RESID 86 (E): CB 31.527 31.527 33.657 -2.130 RESID 86 (E): H 8.754 8.754 8.291 0.463 RESID 87 (L): N 120.087 120.087 120.303 -0.216 RESID 87 (L): HA 4.861 4.861 4.917 -0.056 RESID 87 (L): CA 51.130 51.130 54.584 -3.454 RESID 87 (L): CB 41.260 41.260 43.528 -2.268 RESID 87 (L): H 8.394 8.394 8.470 -0.076 RESID 88 (D): N 123.072 123.072 118.096 4.976 RESID 88 (D): HA 4.659 4.659 4.747 -0.088 RESID 88 (D): CA 49.219 49.219 53.311 -4.092 RESID 88 (D): CB 39.107 39.107 43.350 -4.243 RESID 88 (D): H 8.770 8.770 8.381 0.389 RESID 89 (E): N 117.437 117.437 117.693 -0.256 RESID 89 (E): HA 4.076 4.076 3.981 0.095 RESID 89 (E): CA 55.988 55.988 59.132 -3.144 RESID 89 (E): CB 26.162 26.162 28.555 -2.393 RESID 89 (E): H 9.033 9.033 8.847 0.186 RESID 90 (N): N 118.824 118.824 119.057 -0.233 RESID 90 (N): HA 4.786 4.786 4.824 -0.038 RESID 90 (N): CA 50.170 50.170 52.799 -2.629 RESID 90 (N): CB 36.696 36.696 39.535 -2.839 RESID 90 (N): H 8.351 8.351 8.236 0.115 RESID 91 (A): N 118.167 118.167 120.741 -2.574 RESID 91 (A): HA 3.752 3.752 3.848 -0.096 RESID 91 (A): CA 51.255 51.255 53.332 -2.077 RESID 91 (A): CB 13.918 13.918 17.500 -3.583 RESID 91 (A): H 8.284 8.284 8.115 0.169 RESID 92 (D): N 118.574 118.574 118.818 -0.244 RESID 92 (D): HA 4.932 4.932 5.051 -0.119 RESID 92 (D): CA 50.816 50.816 53.280 -2.464 RESID 92 (D): CB 39.170 39.170 43.627 -4.457 RESID 92 (D): H 8.215 8.215 7.760 0.455 RESID 93 (V): N 121.604 121.604 123.459 -1.855 RESID 93 (V): HA 4.069 4.069 4.163 -0.094 RESID 93 (V): CA 60.454 60.454 63.008 -2.554 RESID 93 (V): CB 28.988 28.988 31.704 -2.716 RESID 93 (V): H 8.440 8.440 8.590 -0.150 RESID 94 (Q): N 125.344 125.344 127.148 -1.804 RESID 94 (Q): HA 4.761 4.761 4.633 0.128 RESID 94 (Q): CA 50.314 50.314 53.575 -3.261 RESID 94 (Q): CB 29.399 29.399 30.641 -1.242 RESID 94 (Q): H 8.958 8.958 8.128 0.830 RESID 95 (V): N 119.370 119.370 118.058 1.312 RESID 95 (V): HA 5.061 5.061 4.449 0.612 RESID 95 (V): CA 57.280 57.280 62.053 -4.773 RESID 95 (V): CB 30.926 30.926 34.644 -3.718 RESID 95 (V): H 8.420 8.420 8.375 0.045 RESID 96 (F): N 126.219 126.219 127.951 -1.732 RESID 96 (F): HA 5.032 5.032 5.120 -0.088 RESID 96 (F): CA 53.890 53.890 55.773 -1.883 RESID 96 (F): CB 40.503 40.503 43.948 -3.445 RESID 96 (F): H 9.314 9.314 9.334 -0.020 RESID 97 (I): N 123.424 123.424 115.426 7.998 RESID 97 (I): HA 4.814 4.814 3.964 0.850 RESID 97 (I): CA 55.066 55.066 57.236 -2.170 RESID 97 (I): CB 37.277 37.277 40.469 -3.192 RESID 97 (I): H 7.613 7.613 6.778 0.835 RESID 98 (P): HA 4.270 4.270 4.222 0.048 RESID 98 (P): CA 59.998 59.998 62.079 -2.081 RESID 98 (P): CB 29.657 29.657 30.191 -0.534 RESID 99 (Q): N 121.028 121.028 122.418 -1.390 RESID 99 (Q): HA 4.455 4.455 4.356 0.099 RESID 99 (Q): CA 52.620 52.620 54.993 -2.373 RESID 99 (Q): CB 28.443 28.443 30.171 -1.728 RESID 99 (Q): H 8.507 8.507 7.792 0.715 RESID 100 (G): N 110.029 110.029 106.712 3.317 RESID 100 (G): CA 42.628 42.628 45.964 -3.336 RESID 100 (G): H 8.356 8.356 8.497 -0.141 RESID 101 (E): N 120.385 120.385 120.530 -0.145 RESID 101 (E): HA 4.291 4.291 4.447 -0.156 RESID 101 (E): CA 53.751 53.751 55.975 -2.224 RESID 101 (E): CB 27.830 27.830 30.392 -2.562 RESID 101 (E): H 8.378 8.378 8.257 0.121 RESID 102 (I): N 120.838 120.838 122.411 -1.573 RESID 102 (I): HA 4.166 4.166 4.458 -0.292 RESID 102 (I): CA 58.368 58.368 60.922 -2.554 RESID 102 (I): CB 36.713 36.713 38.069 -1.356 RESID 102 (I): H 8.168 8.168 8.068 0.100 N HA C CA CB H RESID 3 (Q): 0.570 -0.174 ----- ----- -2.963 -0.253 RESID 4 (D): 2.255 -0.229 ----- -1.918 -3.067 -0.106 RESID 5 (G): -0.741 ----- ----- -2.112 ----- -0.031 RESID 6 (K): -0.875 -0.171 ----- -2.777 -2.612 0.399 RESID 7 (E): 1.041 -0.164 ----- -2.545 -2.240 -0.056 RESID 8 (T): 2.573 -0.200 ----- -3.136 -1.832 0.314 RESID 9 (T): 2.052 -0.190 ----- -2.734 -2.103 -0.126 RESID 10 (T): 4.785 -0.056 ----- -2.004 -3.838 0.809 RESID 11 (I): 7.516 -0.482 ----- -2.046 -5.768 0.228 RESID 12 (R): 2.225 0.304 ----- -3.886 -3.314 -0.265 RESID 13 (L): 0.408 0.334 ----- -3.822 -1.380 -0.195 RESID 14 (I): 0.852 -0.401 ----- -1.520 -1.240 0.022 RESID 15 (N): -2.199 0.171 ----- -3.532 -2.992 -0.092 RESID 16 (Q): 4.481 0.958 ----- -2.780 -0.117 1.284 RESID 17 (T): 0.812 0.004 ----- -0.669 -2.289 -0.077 RESID 18 (Y): -6.114 -0.195 ----- -2.954 -3.427 -1.410 RESID 19 (F): 7.339 0.317 ----- -2.088 -1.813 1.479 RESID 20 (N): 0.588 -0.786 ----- -0.001 -4.873 0.287 RESID 21 (V): 0.282 -0.129 ----- -2.614 -4.055 -0.636 RESID 22 (K): -1.940 0.305 ----- -4.308 0.997 1.085 RESID 23 (N): 2.060 -0.560 ----- -1.752 -4.255 0.439 RESID 24 (I): -3.602 0.716 ----- -3.792 -1.187 -0.014 RESID 25 (K): 0.692 0.039 ----- -2.457 -1.920 0.679 RESID 26 (V): 4.363 0.169 ----- -1.318 -5.070 -0.019 RESID 27 (T): -0.932 0.415 ----- -4.778 -3.191 0.836 RESID 28 (W): 1.985 0.143 ----- -2.407 -0.929 0.871 RESID 29 (N): -0.348 -1.220 ----- -1.427 -7.408 0.585 RESID 30 (D): -1.222 -0.165 ----- -3.019 -3.787 0.522 RESID 31 (G): -4.814 ----- ----- -1.601 ----- -0.559 RESID 32 (K): 1.760 -0.519 ----- -1.778 -4.994 -0.124 RESID 33 (E): -3.996 0.432 ----- -1.660 -1.046 -0.312 RESID 34 (Q): 4.817 -0.302 ----- -2.582 -2.043 0.037 RESID 35 (T): 3.945 -0.073 ----- -1.360 -2.395 0.222 RESID 36 (V): 0.030 0.177 ----- -3.845 -1.023 1.021 RESID 37 (N): 7.107 -0.215 ----- -0.363 -3.316 0.358 RESID 38 (T): -0.549 0.025 ----- -3.175 -2.413 -0.013 RESID 39 (L): 2.424 -0.219 ----- -1.231 -3.032 -0.609 RESID 40 (G): 4.306 ----- ----- -2.222 ----- 0.854 RESID 41 (S): -3.483 -0.634 ----- -2.806 -3.357 -0.339 RESID 42 (H): 1.665 0.273 ----- -3.315 -5.321 -1.045 RESID 43 (D): -1.111 0.255 ----- -5.583 -1.111 0.381 RESID 44 (S): -1.065 0.252 ----- -3.411 -1.236 -0.055 RESID 45 (I): -1.467 -0.187 ----- -3.043 -2.902 -0.263 RESID 46 (D): -1.945 0.221 ----- -2.903 -1.540 -0.399 RESID 47 (F): 0.453 -0.060 ----- -3.052 -3.534 0.785 RESID 48 (S): -2.320 0.394 ----- -9.892 -1.870 0.103 RESID 49 (S): 3.464 -0.340 ----- -2.168 -3.962 0.477 RESID 50 (D): -1.827 -0.359 ----- -1.936 -1.214 -0.514 RESID 51 (A): -0.925 -0.086 ----- -2.519 -2.595 0.778 RESID 52 (G): 1.730 ----- ----- -2.531 ----- -0.326 RESID 53 (S): -1.868 -0.168 ----- -1.728 -3.939 0.137 RESID 54 (V): 3.995 0.049 ----- -1.928 -6.120 -0.084 RESID 55 (Y): 4.031 0.112 ----- -1.691 -3.052 0.539 RESID 56 (K): 2.679 -0.285 ----- -1.736 -4.185 -0.177 RESID 57 (M): 1.686 0.245 ----- -2.537 -2.033 -0.406 RESID 58 (D): -1.436 0.410 ----- -2.349 0.121 0.782 RESID 59 (V): -3.513 -0.058 ----- -1.539 -2.144 0.388 RESID 60 (T): -1.620 0.275 ----- -4.581 -0.647 -0.454 RESID 61 (G): -5.679 ----- ----- 0.173 ----- -0.948 RESID 62 (T): -3.314 0.109 ----- -3.240 -2.901 0.286 RESID 63 (T): -1.677 0.159 ----- -1.583 -1.365 0.646 RESID 64 (Q): -1.481 -0.124 ----- -2.664 -2.475 -0.609 RESID 65 (S): -3.145 0.027 ----- -3.105 -2.842 -0.095 RESID 66 (G): 0.834 ----- ----- -2.736 ----- 0.041 RESID 67 (E): 0.498 -0.088 ----- -1.957 -4.292 -0.202 RESID 68 (K): 1.013 -0.157 ----- -2.155 -3.764 0.136 RESID 69 (F): -0.923 0.074 ----- -3.130 -1.827 -0.418 RESID 70 (T): 1.701 0.568 ----- -2.324 -2.277 0.026 RESID 71 (G): 2.087 ----- ----- -1.746 ----- 1.309 RESID 72 (H): -3.965 0.312 ----- -3.136 -0.537 0.169 RESID 73 (F): -2.881 0.101 ----- -2.802 -1.322 -0.154 RESID 74 (K): 1.794 -0.227 ----- -2.308 -3.710 0.269 RESID 75 (G): 1.246 ----- ----- -1.384 ----- -0.013 RESID 76 (L): 0.232 -0.713 ----- -1.290 -3.828 0.165 RESID 77 (V): 0.416 -0.163 ----- -2.268 -2.472 0.688 RESID 78 (G): 2.247 ----- ----- -2.247 ----- 0.142 RESID 79 (K): 0.961 -0.004 ----- -2.134 -2.520 0.012 RESID 80 (D): 3.265 -0.355 ----- -1.500 -5.470 0.414 RESID 81 (T): 5.240 -0.401 ----- -0.951 -2.461 -0.014 RESID 82 (R): 1.472 -0.666 ----- -3.169 -2.449 -0.197 RESID 83 (V): 1.318 -0.161 ----- -3.255 -3.875 0.368 RESID 84 (F): -2.040 0.061 ----- -0.402 -0.143 0.086 RESID 85 (I): -2.396 0.275 ----- -4.254 -1.686 0.428 RESID 86 (E): -1.358 -0.324 ----- -2.533 -2.130 0.463 RESID 87 (L): -0.216 -0.056 ----- -3.454 -2.268 -0.076 RESID 88 (D): 4.976 -0.088 ----- -4.092 -4.243 0.389 RESID 89 (E): -0.256 0.095 ----- -3.144 -2.393 0.186 RESID 90 (N): -0.233 -0.038 ----- -2.629 -2.839 0.115 RESID 91 (A): -2.574 -0.096 ----- -2.077 -3.583 0.169 RESID 92 (D): -0.244 -0.119 ----- -2.464 -4.457 0.455 RESID 93 (V): -1.855 -0.094 ----- -2.554 -2.716 -0.150 RESID 94 (Q): -1.804 0.128 ----- -3.261 -1.242 0.830 RESID 95 (V): 1.312 0.612 ----- -4.773 -3.718 0.045 RESID 96 (F): -1.732 -0.088 ----- -1.883 -3.445 -0.020 RESID 97 (I): 7.998 0.850 ----- -2.170 -3.192 0.835 RESID 98 (P): ----- 0.048 ----- -2.081 -0.534 ----- RESID 99 (Q): -1.390 0.099 ----- -2.373 -1.728 0.715 RESID 100 (G): 3.317 ----- ----- -3.336 ----- -0.141 RESID 101 (E): -0.145 -0.156 ----- -2.224 -2.562 0.121 RESID 102 (I): -1.573 -0.292 ----- -2.554 -1.356 0.100 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 99 Average Difference: -0.425 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 91 Average Difference: 0.035 +/- 0.351 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: 2.831 ppm Count: 100 Average Difference: 2.543 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 3.068 ppm Count: 91 Average Difference: 2.701 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 99 Average Difference: -0.145 +/- 0.500 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.671 -0.440 RESID 2 (A): CA 50.533 50.533 52.622 -2.089 RESID 2 (A): CB 16.644 16.644 19.267 -2.623 RESID 3 (Q): N 118.180 118.180 116.391 1.789 RESID 3 (Q): HA 4.268 4.268 3.923 0.345 RESID 3 (Q): CB 26.439 26.439 27.667 -1.228 RESID 3 (Q): H 8.579 8.579 8.458 0.121 RESID 4 (D): N 120.328 120.328 117.944 2.384 RESID 4 (D): HA 4.497 4.497 4.804 -0.307 RESID 4 (D): CA 51.765 51.765 53.746 -1.982 RESID 4 (D): CB 38.522 38.522 41.214 -2.692 RESID 4 (D): H 8.061 8.061 8.027 0.034 RESID 5 (G): N 109.114 109.114 108.417 0.697 RESID 5 (G): CA 43.030 43.030 44.980 -1.950 RESID 5 (G): H 8.322 8.322 8.105 0.217 RESID 6 (K): N 120.397 120.397 119.282 1.115 RESID 6 (K): HA 4.297 4.297 4.480 -0.183 RESID 6 (K): CA 53.319 53.319 56.148 -2.829 RESID 6 (K): CB 30.441 30.441 33.144 -2.703 RESID 6 (K): H 8.030 8.030 8.202 -0.172 RESID 7 (E): N 122.113 122.113 119.837 2.276 RESID 7 (E): HA 4.295 4.295 4.489 -0.194 RESID 7 (E): CA 53.287 53.287 55.849 -2.562 RESID 7 (E): CB 27.757 27.757 30.262 -2.505 RESID 7 (E): H 8.464 8.464 8.318 0.146 RESID 8 (T): N 114.459 114.459 115.051 -0.592 RESID 8 (T): HA 4.543 4.543 4.319 0.224 RESID 8 (T): CA 57.966 57.966 62.525 -4.559 RESID 8 (T): CB 68.123 68.123 69.576 -1.453 RESID 8 (T): H 7.984 7.984 7.672 0.312 RESID 9 (T): N 116.229 116.229 115.033 1.196 RESID 9 (T): HA 4.584 4.584 4.780 -0.196 RESID 9 (T): CA 58.575 58.575 60.981 -2.406 RESID 9 (T): CB 67.866 67.866 70.016 -2.150 RESID 9 (T): H 8.140 8.140 8.144 -0.004 RESID 10 (T): N 118.509 118.509 114.382 4.127 RESID 10 (T): HA 4.563 4.563 4.498 0.065 RESID 10 (T): CA 59.364 59.364 61.615 -2.252 RESID 10 (T): CB 68.411 68.411 72.479 -4.068 RESID 10 (T): H 8.544 8.544 8.036 0.508 RESID 11 (I): N 126.772 126.772 120.951 5.821 RESID 11 (I): HA 4.025 4.025 4.333 -0.308 RESID 11 (I): CA 57.323 57.323 59.960 -2.637 RESID 11 (I): CB 36.340 36.340 42.003 -5.663 RESID 11 (I): H 8.595 8.595 8.367 0.228 RESID 12 (R): N 125.922 125.922 124.723 1.199 RESID 12 (R): HA 4.993 4.993 4.727 0.266 RESID 12 (R): CA 50.890 50.890 54.406 -3.516 RESID 12 (R): CB 30.964 30.964 33.996 -3.032 RESID 12 (R): H 8.031 8.031 8.493 -0.462 RESID 13 (L): N 126.771 126.771 126.402 0.369 RESID 13 (L): HA 4.943 4.943 4.710 0.233 RESID 13 (L): CA 50.626 50.626 54.025 -3.399 RESID 13 (L): CB 42.033 42.033 43.934 -1.901 RESID 13 (L): H 8.828 8.828 8.951 -0.123 RESID 14 (I): N 123.438 123.438 123.229 0.209 RESID 14 (I): HA 4.177 4.177 4.691 -0.514 RESID 14 (I): CA 58.514 58.514 60.023 -1.509 RESID 14 (I): CB 38.667 38.667 39.741 -1.074 RESID 14 (I): H 8.847 8.847 8.778 0.069 RESID 15 (N): N 123.130 123.130 125.878 -2.748 RESID 15 (N): HA 4.880 4.880 4.730 0.150 RESID 15 (N): CA 48.668 48.668 52.103 -3.435 RESID 15 (N): CB 34.821 34.821 37.725 -2.904 RESID 15 (N): H 8.446 8.446 8.725 -0.279 RESID 16 (Q): N 125.061 125.061 120.948 4.113 RESID 16 (Q): HA 4.531 4.531 3.658 0.873 RESID 16 (Q): CA 52.160 52.160 55.681 -3.521 RESID 16 (Q): CB 26.904 26.904 26.579 0.325 RESID 16 (Q): H 9.063 9.063 7.784 1.279 RESID 17 (T): N 110.936 110.936 111.930 -0.994 RESID 17 (T): HA 4.415 4.415 4.401 0.014 RESID 17 (T): CA 58.240 58.240 59.865 -1.625 RESID 17 (T): CB 67.913 67.913 69.968 -2.055 RESID 17 (T): H 7.765 7.765 7.930 -0.165 RESID 18 (Y): N 112.380 112.380 116.738 -4.358 RESID 18 (Y): HA 4.355 4.355 4.777 -0.422 RESID 18 (Y): CA 54.029 54.029 56.318 -2.289 RESID 18 (Y): CB 34.567 34.567 38.058 -3.491 RESID 18 (Y): H 6.950 6.950 8.311 -1.361 RESID 19 (F): N 119.710 119.710 116.479 3.231 RESID 19 (F): HA 4.996 4.996 4.591 0.405 RESID 19 (F): CA 52.010 52.010 55.124 -3.114 RESID 19 (F): CB 38.471 38.471 39.733 -1.262 RESID 19 (F): H 8.014 8.014 6.946 1.068 RESID 20 (N): N 117.921 117.921 117.077 0.844 RESID 20 (N): HA 4.689 4.689 5.125 -0.436 RESID 20 (N): CA 52.037 52.037 52.546 -0.509 RESID 20 (N): CB 36.306 36.306 41.782 -5.476 RESID 20 (N): H 8.724 8.724 8.323 0.401 RESID 21 (V): N 115.311 115.311 116.418 -1.107 RESID 21 (V): HA 4.884 4.884 4.925 -0.041 RESID 21 (V): CA 57.501 57.501 59.727 -2.225 RESID 21 (V): CB 31.845 31.845 35.487 -3.642 RESID 21 (V): H 8.186 8.186 8.806 -0.620 RESID 22 (K): N 119.772 119.772 120.919 -1.147 RESID 22 (K): HA 5.002 5.002 4.773 0.229 RESID 22 (K): CA 51.533 51.533 55.919 -4.386 RESID 22 (K): CB 34.265 34.265 33.719 0.546 RESID 22 (K): H 9.331 9.331 8.382 0.949 RESID 23 (N): N 116.781 116.781 115.551 1.230 RESID 23 (N): HA 4.203 4.203 4.792 -0.589 RESID 23 (N): CA 50.933 50.933 52.886 -1.953 RESID 23 (N): CB 34.520 34.520 38.822 -4.302 RESID 23 (N): H 8.573 8.573 8.179 0.394 RESID 24 (I): N 118.303 118.303 122.262 -3.959 RESID 24 (I): HA 4.744 4.744 4.362 0.382 RESID 24 (I): CA 57.544 57.544 60.746 -3.202 RESID 24 (I): CB 36.236 36.236 37.847 -1.611 RESID 24 (I): H 8.329 8.329 7.626 0.703 RESID 25 (K): N 129.189 129.189 128.196 0.993 RESID 25 (K): HA 4.886 4.886 4.568 0.318 RESID 25 (K): CA 52.761 52.761 56.333 -3.572 RESID 25 (K): CB 31.647 31.647 34.261 -2.614 RESID 25 (K): H 9.102 9.102 8.051 1.051 RESID 26 (V): N 129.283 129.283 124.615 4.668 RESID 26 (V): HA 4.966 4.966 4.766 0.200 RESID 26 (V): CA 58.099 58.099 60.725 -2.626 RESID 26 (V): CB 31.370 31.370 36.991 -5.621 RESID 26 (V): H 9.057 9.057 8.130 0.927 RESID 27 (T): N 120.185 120.185 123.032 -2.847 RESID 27 (T): HA 5.542 5.542 4.922 0.620 RESID 27 (T): CA 56.977 56.977 62.331 -5.354 RESID 27 (T): CB 68.220 68.220 70.722 -2.502 RESID 27 (T): H 9.177 9.177 8.760 0.417 RESID 28 (W): N 123.046 123.046 126.436 -3.390 RESID 28 (W): HA 5.390 5.390 5.410 -0.020 RESID 28 (W): CA 53.617 53.617 55.482 -1.865 RESID 28 (W): CB 29.962 29.962 30.333 -0.371 RESID 28 (W): H 8.787 8.787 7.702 1.085 RESID 29 (N): N 116.792 116.792 117.177 -0.385 RESID 29 (N): HA 3.416 3.416 4.700 -1.284 RESID 29 (N): CA 51.265 51.265 53.224 -1.959 RESID 29 (N): CB 34.179 34.179 41.770 -7.591 RESID 29 (N): H 8.193 8.193 7.547 0.646 RESID 30 (D): N 118.710 118.710 120.721 -2.011 RESID 30 (D): HA 4.517 4.517 4.658 -0.141 RESID 30 (D): CA 51.462 51.462 54.118 -2.656 RESID 30 (D): CB 36.498 36.498 38.863 -2.365 RESID 30 (D): H 8.937 8.937 8.496 0.441 RESID 31 (G): N 106.542 106.542 108.728 -2.186 RESID 31 (G): CA 43.466 43.466 44.738 -1.272 RESID 31 (G): H 7.594 7.594 7.700 -0.106 RESID 32 (K): N 121.904 121.904 122.743 -0.839 RESID 32 (K): HA 3.889 3.889 4.330 -0.441 RESID 32 (K): CA 52.825 52.825 55.324 -2.499 RESID 32 (K): CB 28.130 28.130 32.468 -4.338 RESID 32 (K): H 7.510 7.510 7.864 -0.354 RESID 33 (E): N 119.124 119.124 122.483 -3.359 RESID 33 (E): HA 5.280 5.280 3.722 1.558 RESID 33 (E): CA 52.331 52.331 54.322 -1.991 RESID 33 (E): CB 31.709 31.709 32.773 -1.064 RESID 33 (E): H 7.843 7.843 8.066 -0.223 RESID 34 (Q): N 123.230 123.230 116.674 6.556 RESID 34 (Q): HA 4.423 4.423 4.694 -0.271 RESID 34 (Q): CA 52.297 52.297 54.609 -2.312 RESID 34 (Q): CB 30.242 30.242 32.841 -2.599 RESID 34 (Q): H 9.114 9.114 8.297 0.817 RESID 35 (T): N 119.194 119.194 111.895 7.299 RESID 35 (T): HA 5.241 5.241 5.173 0.068 RESID 35 (T): CA 58.075 58.075 59.892 -1.817 RESID 35 (T): CB 67.936 67.936 71.096 -3.160 RESID 35 (T): H 8.397 8.397 8.151 0.246 RESID 36 (V): N 126.317 126.317 123.867 2.450 RESID 36 (V): HA 4.166 4.166 4.091 0.075 RESID 36 (V): CA 58.296 58.296 61.437 -3.141 RESID 36 (V): CB 31.785 31.785 33.296 -1.511 RESID 36 (V): H 8.976 8.976 8.062 0.914 RESID 37 (N): N 126.536 126.536 125.511 1.025 RESID 37 (N): HA 4.361 4.361 4.497 -0.136 RESID 37 (N): CA 55.094 55.094 55.763 -0.669 RESID 37 (N): CB 35.754 35.754 38.744 -2.990 RESID 37 (N): H 8.974 8.974 8.950 0.024 RESID 38 (T): N 112.460 112.460 111.455 1.005 RESID 38 (T): HA 4.850 4.850 4.829 0.021 RESID 38 (T): CA 58.536 58.536 61.655 -3.119 RESID 38 (T): CB 69.085 69.085 72.122 -3.037 RESID 38 (T): H 7.762 7.762 7.598 0.164 RESID 39 (L): N 126.316 126.316 124.707 1.609 RESID 39 (L): HA 4.543 4.543 4.838 -0.295 RESID 39 (L): CA 51.785 51.785 52.751 -0.966 RESID 39 (L): CB 42.341 42.341 45.903 -3.562 RESID 39 (L): H 8.572 8.572 9.065 -0.493 RESID 40 (G): N 116.669 116.669 112.180 4.489 RESID 40 (G): CA 42.265 42.265 44.935 -2.670 RESID 40 (G): H 9.303 9.303 8.710 0.593 RESID 41 (S): N 113.384 113.384 116.528 -3.144 RESID 41 (S): HA 3.612 3.612 4.676 -1.064 RESID 41 (S): CA 56.211 56.211 57.338 -1.127 RESID 41 (S): CB 60.482 60.482 64.133 -3.651 RESID 41 (S): H 7.883 7.883 7.973 -0.090 RESID 42 (H): N 120.045 120.045 120.055 -0.010 RESID 42 (H): HA 4.432 4.432 4.241 0.191 RESID 42 (H): CA 55.004 55.004 58.108 -3.104 RESID 42 (H): CB 23.445 23.445 29.343 -5.898 RESID 42 (H): H 7.882 7.882 8.593 -0.711 RESID 43 (D): N 119.308 119.308 117.951 1.357 RESID 43 (D): HA 5.037 5.037 4.766 0.271 RESID 43 (D): CA 50.078 50.078 54.725 -4.647 RESID 43 (D): CB 40.709 40.709 42.585 -1.876 RESID 43 (D): H 7.906 7.906 7.700 0.206 RESID 44 (S): N 111.544 111.544 112.541 -0.997 RESID 44 (S): HA 5.617 5.617 5.476 0.141 RESID 44 (S): CA 53.597 53.597 56.750 -3.153 RESID 44 (S): CB 65.207 65.207 66.798 -1.591 RESID 44 (S): H 8.396 8.396 8.318 0.078 RESID 45 (I): N 119.898 119.898 120.692 -0.794 RESID 45 (I): HA 4.510 4.510 4.640 -0.130 RESID 45 (I): CA 57.040 57.040 60.218 -3.179 RESID 45 (I): CB 39.246 39.246 42.009 -2.763 RESID 45 (I): H 8.726 8.726 8.714 0.012 RESID 46 (D): N 123.866 123.866 123.540 0.326 RESID 46 (D): HA 5.521 5.521 5.327 0.194 RESID 46 (D): CA 49.373 49.373 53.003 -3.630 RESID 46 (D): CB 40.812 40.812 43.718 -2.906 RESID 46 (D): H 7.891 7.891 8.237 -0.346 RESID 47 (F): N 116.649 116.649 116.906 -0.257 RESID 47 (F): HA 4.773 4.773 4.885 -0.112 RESID 47 (F): CA 53.088 53.088 56.326 -3.238 RESID 47 (F): CB 37.740 37.740 41.368 -3.628 RESID 47 (F): H 8.654 8.654 7.846 0.808 RESID 48 (S): N 114.033 114.033 117.117 -3.084 RESID 48 (S): HA 4.729 4.729 4.698 0.031 RESID 48 (S): CA 49.403 49.403 57.281 -7.878 RESID 48 (S): CB 61.957 61.957 64.096 -2.139 RESID 48 (S): H 8.667 8.667 8.548 0.119 RESID 49 (S): N 119.169 119.169 121.437 -2.268 RESID 49 (S): HA 4.357 4.357 4.310 0.047 RESID 49 (S): CA 55.003 55.003 58.147 -3.144 RESID 49 (S): CB 61.708 61.708 63.322 -1.614 RESID 49 (S): H 8.644 8.644 8.227 0.417 RESID 50 (D): N 120.389 120.389 119.643 0.746 RESID 50 (D): HA 4.445 4.445 4.771 -0.326 RESID 50 (D): CA 52.432 52.432 54.211 -1.779 RESID 50 (D): CB 38.122 38.122 40.829 -2.707 RESID 50 (D): H 8.743 8.743 8.802 -0.059 RESID 51 (A): N 120.149 120.149 122.228 -2.079 RESID 51 (A): HA 4.626 4.626 4.796 -0.170 RESID 51 (A): CA 48.702 48.702 50.518 -1.816 RESID 51 (A): CB 19.196 19.196 21.416 -2.220 RESID 51 (A): H 8.178 8.178 7.486 0.692 RESID 52 (G): N 106.575 106.575 107.578 -1.003 RESID 52 (G): CA 42.867 42.867 46.148 -3.281 RESID 52 (G): H 8.465 8.465 8.997 -0.532 RESID 53 (S): N 111.247 111.247 112.332 -1.085 RESID 53 (S): HA 4.371 4.371 4.391 -0.020 RESID 53 (S): CA 55.270 55.270 57.230 -1.960 RESID 53 (S): CB 61.515 61.515 64.482 -2.967 RESID 53 (S): H 7.606 7.606 7.494 0.112 RESID 54 (V): N 124.481 124.481 121.901 2.580 RESID 54 (V): HA 4.306 4.306 4.269 0.037 RESID 54 (V): CA 59.775 59.775 61.727 -1.952 RESID 54 (V): CB 29.693 29.693 32.874 -3.181 RESID 54 (V): H 8.587 8.587 8.601 -0.014 RESID 55 (Y): N 122.616 122.616 120.651 1.965 RESID 55 (Y): HA 5.181 5.181 4.939 0.242 RESID 55 (Y): CA 53.682 53.682 54.822 -1.140 RESID 55 (Y): CB 36.877 36.877 38.606 -1.729 RESID 55 (Y): H 8.586 8.586 8.017 0.569 RESID 56 (K): N 121.197 121.197 117.799 3.398 RESID 56 (K): HA 4.756 4.756 4.770 -0.014 RESID 56 (K): CA 53.406 53.406 55.610 -2.204 RESID 56 (K): CB 32.473 32.473 36.151 -3.678 RESID 56 (K): H 7.276 7.276 7.578 -0.302 RESID 57 (M): N 122.040 122.040 121.443 0.597 RESID 57 (M): HA 5.440 5.440 5.336 0.104 RESID 57 (M): CA 52.893 52.893 55.052 -2.159 RESID 57 (M): CB 35.646 35.646 37.479 -1.833 RESID 57 (M): H 8.637 8.637 9.055 -0.418 RESID 58 (D): N 125.086 125.086 129.473 -4.387 RESID 58 (D): HA 5.740 5.740 5.569 0.171 RESID 58 (D): CA 50.784 50.784 53.556 -2.772 RESID 58 (D): CB 42.339 42.339 43.820 -1.481 RESID 58 (D): H 9.367 9.367 9.193 0.174 RESID 59 (V): N 120.817 120.817 124.246 -3.429 RESID 59 (V): HA 5.058 5.058 4.915 0.143 RESID 59 (V): CA 58.103 58.103 60.599 -2.496 RESID 59 (V): CB 33.782 33.782 34.615 -0.833 RESID 59 (V): H 8.890 8.890 8.914 -0.024 RESID 60 (T): N 120.028 120.028 120.482 -0.454 RESID 60 (T): HA 5.125 5.125 4.920 0.204 RESID 60 (T): CA 56.923 56.923 61.792 -4.869 RESID 60 (T): CB 68.946 68.946 69.732 -0.786 RESID 60 (T): H 8.578 8.578 8.950 -0.372 RESID 61 (G): N 108.812 108.812 114.104 -5.292 RESID 61 (G): CA 43.194 43.194 44.048 -0.854 RESID 61 (G): H 7.330 7.330 7.753 -0.423 RESID 62 (T): N 111.342 111.342 115.315 -3.973 RESID 62 (T): HA 5.333 5.333 5.187 0.146 RESID 62 (T): CA 57.514 57.514 60.076 -2.562 RESID 62 (T): CB 69.348 69.348 71.876 -2.528 RESID 62 (T): H 8.013 8.013 7.595 0.418 RESID 63 (T): N 115.003 115.003 114.568 0.435 RESID 63 (T): HA 4.751 4.751 4.298 0.453 RESID 63 (T): CA 58.700 58.700 60.310 -1.610 RESID 63 (T): CB 68.654 68.654 70.433 -1.779 RESID 63 (T): H 9.432 9.432 8.653 0.779 RESID 64 (Q): N 120.671 120.671 121.914 -1.243 RESID 64 (Q): HA 3.842 3.842 3.952 -0.110 RESID 64 (Q): CA 56.272 56.272 59.032 -2.760 RESID 64 (Q): CB 26.086 26.086 28.373 -2.287 RESID 64 (Q): H 8.037 8.037 8.392 -0.355 RESID 65 (S): N 110.096 110.096 113.076 -2.980 RESID 65 (S): HA 4.351 4.351 4.312 0.039 RESID 65 (S): CA 55.577 55.577 58.823 -3.246 RESID 65 (S): CB 60.350 60.350 63.147 -2.797 RESID 65 (S): H 7.670 7.670 8.331 -0.661 RESID 66 (G): N 109.466 109.466 109.080 0.386 RESID 66 (G): CA 42.650 42.650 45.252 -2.602 RESID 66 (G): H 7.810 7.810 7.705 0.105 RESID 67 (E): N 121.149 121.149 120.708 0.441 RESID 67 (E): HA 4.303 4.303 4.381 -0.078 RESID 67 (E): CA 53.919 53.919 55.921 -2.002 RESID 67 (E): CB 27.030 27.030 31.191 -4.161 RESID 67 (E): H 7.518 7.518 8.110 -0.592 RESID 68 (K): N 124.553 124.553 123.003 1.550 RESID 68 (K): HA 4.886 4.886 4.895 -0.009 RESID 68 (K): CA 53.002 53.002 54.746 -1.744 RESID 68 (K): CB 31.499 31.499 34.425 -2.926 RESID 68 (K): H 8.631 8.631 8.431 0.200 RESID 69 (F): N 119.363 119.363 124.011 -4.648 RESID 69 (F): HA 5.162 5.162 5.197 -0.035 RESID 69 (F): CA 52.610 52.610 55.814 -3.204 RESID 69 (F): CB 39.531 39.531 39.732 -0.201 RESID 69 (F): H 8.180 8.180 8.372 -0.192 RESID 70 (T): N 113.468 113.468 111.159 2.309 RESID 70 (T): HA 5.331 5.331 4.941 0.390 RESID 70 (T): CA 57.694 57.694 59.929 -2.235 RESID 70 (T): CB 69.969 69.969 72.352 -2.383 RESID 70 (T): H 8.623 8.623 8.361 0.262 RESID 71 (G): N 110.469 110.469 108.243 2.226 RESID 71 (G): CA 42.758 42.758 44.938 -2.180 RESID 71 (G): H 8.955 8.955 8.223 0.732 RESID 72 (H): N 121.565 121.565 124.728 -3.163 RESID 72 (H): HA 5.286 5.286 4.747 0.539 RESID 72 (H): CA 51.920 51.920 55.142 -3.221 RESID 72 (H): CB 28.409 28.409 28.309 0.100 RESID 72 (H): H 8.162 8.162 8.069 0.093 RESID 73 (F): N 122.114 122.114 123.756 -1.642 RESID 73 (F): HA 4.994 4.994 4.868 0.126 RESID 73 (F): CA 54.002 54.002 56.965 -2.963 RESID 73 (F): CB 40.278 40.278 41.299 -1.021 RESID 73 (F): H 9.117 9.117 9.181 -0.064 RESID 74 (K): N 122.834 122.834 120.260 2.574 RESID 74 (K): HA 4.876 4.876 4.773 0.103 RESID 74 (K): CA 52.801 52.801 55.498 -2.697 RESID 74 (K): CB 32.741 32.741 36.404 -3.663 RESID 74 (K): H 8.889 8.889 8.470 0.419 RESID 75 (G): N 109.821 109.821 107.573 2.248 RESID 75 (G): CA 44.235 44.235 45.771 -1.536 RESID 75 (G): H 8.418 8.418 8.169 0.249 RESID 76 (L): N 119.557 119.557 119.779 -0.222 RESID 76 (L): HA 4.340 4.340 4.356 -0.016 RESID 76 (L): CA 52.374 52.374 54.855 -2.481 RESID 76 (L): CB 39.659 39.659 43.019 -3.360 RESID 76 (L): H 7.893 7.893 7.785 0.108 RESID 77 (V): N 118.411 118.411 116.057 2.354 RESID 77 (V): HA 4.393 4.393 4.406 -0.013 RESID 77 (V): CA 58.445 58.445 60.399 -1.954 RESID 77 (V): CB 32.212 32.212 34.975 -2.763 RESID 77 (V): H 8.583 8.583 8.158 0.425 RESID 78 (G): N 111.284 111.284 109.364 1.920 RESID 78 (G): CA 41.998 41.998 44.406 -2.408 RESID 78 (G): H 8.218 8.218 8.202 0.016 RESID 79 (K): N 120.895 120.895 119.806 1.089 RESID 79 (K): HA 4.277 4.277 4.267 0.010 RESID 79 (K): CA 54.451 54.451 56.373 -1.921 RESID 79 (K): CB 30.277 30.277 32.993 -2.716 RESID 79 (K): H 8.347 8.347 8.452 -0.105 RESID 80 (D): N 119.681 119.681 117.123 2.558 RESID 80 (D): HA 4.807 4.807 5.376 -0.569 RESID 80 (D): CA 51.234 51.234 52.155 -0.921 RESID 80 (D): CB 39.024 39.024 43.984 -4.960 RESID 80 (D): H 7.993 7.993 7.665 0.328 RESID 81 (T): N 118.659 118.659 117.125 1.534 RESID 81 (T): HA 4.076 4.076 4.527 -0.451 RESID 81 (T): CA 60.371 60.371 61.726 -1.355 RESID 81 (T): CB 67.694 67.694 69.942 -2.248 RESID 81 (T): H 8.002 8.002 8.071 -0.069 RESID 82 (R): N 127.944 127.944 126.057 1.887 RESID 82 (R): HA 4.597 4.597 4.932 -0.335 RESID 82 (R): CA 52.171 52.171 56.363 -4.192 RESID 82 (R): CB 29.608 29.608 31.381 -1.773 RESID 82 (R): H 8.183 8.183 8.426 -0.243 RESID 83 (V): N 121.617 121.617 120.491 1.126 RESID 83 (V): HA 4.064 4.064 4.273 -0.209 RESID 83 (V): CA 57.675 57.675 61.709 -4.034 RESID 83 (V): CB 30.315 30.315 34.455 -4.140 RESID 83 (V): H 8.639 8.639 8.410 0.229 RESID 84 (F): N 124.702 124.702 127.100 -2.398 RESID 84 (F): HA 4.967 4.967 4.793 0.174 RESID 84 (F): CA 53.799 53.799 55.168 -1.369 RESID 84 (F): CB 38.688 38.688 40.282 -1.594 RESID 84 (F): H 9.198 9.198 8.989 0.209 RESID 85 (I): N 123.027 123.027 122.834 0.193 RESID 85 (I): HA 4.447 4.447 4.392 0.055 RESID 85 (I): CA 57.913 57.913 60.463 -2.550 RESID 85 (I): CB 35.870 35.870 38.698 -2.828 RESID 85 (I): H 8.650 8.650 7.992 0.658 RESID 86 (E): N 124.137 124.137 123.892 0.245 RESID 86 (E): HA 4.575 4.575 4.549 0.026 RESID 86 (E): CA 51.531 51.531 53.931 -2.401 RESID 86 (E): CB 31.527 31.527 32.556 -1.029 RESID 86 (E): H 8.754 8.754 8.050 0.704 RESID 87 (L): N 120.087 120.087 120.667 -0.580 RESID 87 (L): HA 4.861 4.861 5.203 -0.342 RESID 87 (L): CA 51.130 51.130 54.238 -3.108 RESID 87 (L): CB 41.260 41.260 43.333 -2.073 RESID 87 (L): H 8.394 8.394 8.507 -0.113 RESID 88 (D): N 123.072 123.072 121.634 1.438 RESID 88 (D): HA 4.659 4.659 4.903 -0.244 RESID 88 (D): CA 49.219 49.219 52.518 -3.299 RESID 88 (D): CB 39.107 39.107 43.717 -4.610 RESID 88 (D): H 8.770 8.770 8.632 0.138 RESID 89 (E): N 117.437 117.437 117.672 -0.235 RESID 89 (E): HA 4.076 4.076 3.988 0.088 RESID 89 (E): CA 55.988 55.988 59.087 -3.099 RESID 89 (E): CB 26.162 26.162 29.045 -2.883 RESID 89 (E): H 9.033 9.033 8.801 0.232 RESID 90 (N): N 118.824 118.824 118.607 0.217 RESID 90 (N): HA 4.786 4.786 4.868 -0.082 RESID 90 (N): CA 50.170 50.170 53.037 -2.867 RESID 90 (N): CB 36.696 36.696 39.269 -2.572 RESID 90 (N): H 8.351 8.351 8.248 0.103 RESID 91 (A): N 118.167 118.167 121.332 -3.165 RESID 91 (A): HA 3.752 3.752 3.868 -0.116 RESID 91 (A): CA 51.255 51.255 53.352 -2.097 RESID 91 (A): CB 13.918 13.918 17.869 -3.951 RESID 91 (A): H 8.284 8.284 8.088 0.196 RESID 92 (D): N 118.574 118.574 119.455 -0.881 RESID 92 (D): HA 4.932 4.932 4.926 0.006 RESID 92 (D): CA 50.816 50.816 53.895 -3.079 RESID 92 (D): CB 39.170 39.170 42.863 -3.693 RESID 92 (D): H 8.215 8.215 8.065 0.150 RESID 93 (V): N 121.604 121.604 123.715 -2.111 RESID 93 (V): HA 4.069 4.069 4.243 -0.174 RESID 93 (V): CA 60.454 60.454 63.379 -2.925 RESID 93 (V): CB 28.988 28.988 33.073 -4.085 RESID 93 (V): H 8.440 8.440 8.752 -0.312 RESID 94 (Q): N 125.344 125.344 128.577 -3.233 RESID 94 (Q): HA 4.761 4.761 4.964 -0.203 RESID 94 (Q): CA 50.314 50.314 53.427 -3.113 RESID 94 (Q): CB 29.399 29.399 31.230 -1.831 RESID 94 (Q): H 8.958 8.958 8.637 0.321 RESID 95 (V): N 119.370 119.370 117.561 1.809 RESID 95 (V): HA 5.061 5.061 4.601 0.460 RESID 95 (V): CA 57.280 57.280 61.615 -4.335 RESID 95 (V): CB 30.926 30.926 35.666 -4.740 RESID 95 (V): H 8.420 8.420 8.255 0.165 RESID 96 (F): N 126.219 126.219 126.003 0.216 RESID 96 (F): HA 5.032 5.032 5.256 -0.224 RESID 96 (F): CA 53.890 53.890 56.286 -2.396 RESID 96 (F): CB 40.503 40.503 44.180 -3.677 RESID 96 (F): H 9.314 9.314 9.291 0.023 RESID 97 (I): N 123.424 123.424 116.511 6.913 RESID 97 (I): HA 4.814 4.814 4.081 0.733 RESID 97 (I): CA 55.066 55.066 57.569 -2.503 RESID 97 (I): CB 37.277 37.277 40.421 -3.144 RESID 97 (I): H 7.613 7.613 7.323 0.290 RESID 98 (P): HA 4.270 4.270 4.277 -0.007 RESID 98 (P): CA 59.998 59.998 62.711 -2.713 RESID 98 (P): CB 29.657 29.657 31.260 -1.603 RESID 99 (Q): N 121.028 121.028 122.610 -1.582 RESID 99 (Q): HA 4.455 4.455 4.384 0.071 RESID 99 (Q): CA 52.620 52.620 55.167 -2.547 RESID 99 (Q): CB 28.443 28.443 31.978 -3.535 RESID 99 (Q): H 8.507 8.507 8.190 0.317 RESID 100 (G): N 110.029 110.029 110.787 -0.758 RESID 100 (G): CA 42.628 42.628 45.123 -2.495 RESID 100 (G): H 8.356 8.356 8.407 -0.051 RESID 101 (E): N 120.385 120.385 123.704 -3.319 RESID 101 (E): HA 4.291 4.291 4.525 -0.234 RESID 101 (E): CA 53.751 53.751 55.736 -1.985 RESID 101 (E): CB 27.830 27.830 27.671 0.159 RESID 101 (E): H 8.378 8.378 8.642 -0.264 RESID 102 (I): N 120.838 120.838 119.584 1.254 RESID 102 (I): HA 4.166 4.166 4.499 -0.333 RESID 102 (I): CA 58.368 58.368 60.867 -2.499 RESID 102 (I): CB 36.713 36.713 37.844 -1.131 RESID 102 (I): H 8.168 8.168 7.976 0.192 N HA C CA CB H RESID 3 (Q): 1.789 0.345 ----- ----- -1.228 0.121 RESID 4 (D): 2.384 -0.307 ----- -1.982 -2.692 0.034 RESID 5 (G): 0.697 ----- ----- -1.950 ----- 0.217 RESID 6 (K): 1.115 -0.183 ----- -2.829 -2.703 -0.172 RESID 7 (E): 2.276 -0.194 ----- -2.562 -2.505 0.146 RESID 8 (T): -0.592 0.224 ----- -4.559 -1.453 0.312 RESID 9 (T): 1.196 -0.196 ----- -2.406 -2.150 -0.004 RESID 10 (T): 4.127 0.065 ----- -2.252 -4.068 0.508 RESID 11 (I): 5.821 -0.308 ----- -2.637 -5.663 0.228 RESID 12 (R): 1.199 0.266 ----- -3.516 -3.032 -0.462 RESID 13 (L): 0.369 0.233 ----- -3.399 -1.901 -0.123 RESID 14 (I): 0.209 -0.514 ----- -1.509 -1.074 0.069 RESID 15 (N): -2.748 0.150 ----- -3.435 -2.904 -0.279 RESID 16 (Q): 4.113 0.873 ----- -3.521 0.325 1.279 RESID 17 (T): -0.994 0.014 ----- -1.625 -2.055 -0.165 RESID 18 (Y): -4.358 -0.422 ----- -2.289 -3.491 -1.361 RESID 19 (F): 3.231 0.405 ----- -3.114 -1.262 1.068 RESID 20 (N): 0.844 -0.436 ----- -0.509 -5.476 0.401 RESID 21 (V): -1.107 -0.041 ----- -2.225 -3.642 -0.620 RESID 22 (K): -1.147 0.229 ----- -4.386 0.546 0.949 RESID 23 (N): 1.230 -0.589 ----- -1.953 -4.302 0.394 RESID 24 (I): -3.959 0.382 ----- -3.202 -1.611 0.703 RESID 25 (K): 0.993 0.318 ----- -3.572 -2.614 1.051 RESID 26 (V): 4.668 0.200 ----- -2.626 -5.621 0.927 RESID 27 (T): -2.847 0.620 ----- -5.354 -2.502 0.417 RESID 28 (W): -3.390 -0.020 ----- -1.865 -0.371 1.085 RESID 29 (N): -0.385 -1.284 ----- -1.959 -7.591 0.646 RESID 30 (D): -2.011 -0.141 ----- -2.656 -2.365 0.441 RESID 31 (G): -2.186 ----- ----- -1.272 ----- -0.106 RESID 32 (K): -0.839 -0.441 ----- -2.499 -4.338 -0.354 RESID 33 (E): -3.359 1.558 ----- -1.991 -1.064 -0.223 RESID 34 (Q): 6.556 -0.271 ----- -2.312 -2.599 0.817 RESID 35 (T): 7.299 0.068 ----- -1.817 -3.160 0.246 RESID 36 (V): 2.450 0.075 ----- -3.141 -1.511 0.914 RESID 37 (N): 1.025 -0.136 ----- -0.669 -2.990 0.024 RESID 38 (T): 1.005 0.021 ----- -3.119 -3.037 0.164 RESID 39 (L): 1.609 -0.295 ----- -0.966 -3.562 -0.493 RESID 40 (G): 4.489 ----- ----- -2.670 ----- 0.593 RESID 41 (S): -3.144 -1.064 ----- -1.127 -3.651 -0.090 RESID 42 (H): -0.010 0.191 ----- -3.104 -5.898 -0.711 RESID 43 (D): 1.357 0.271 ----- -4.647 -1.876 0.206 RESID 44 (S): -0.997 0.141 ----- -3.153 -1.591 0.078 RESID 45 (I): -0.794 -0.130 ----- -3.179 -2.763 0.012 RESID 46 (D): 0.326 0.194 ----- -3.630 -2.906 -0.346 RESID 47 (F): -0.257 -0.112 ----- -3.238 -3.628 0.808 RESID 48 (S): -3.084 0.031 ----- -7.878 -2.139 0.119 RESID 49 (S): -2.268 0.047 ----- -3.144 -1.614 0.417 RESID 50 (D): 0.746 -0.326 ----- -1.779 -2.707 -0.059 RESID 51 (A): -2.079 -0.170 ----- -1.816 -2.220 0.692 RESID 52 (G): -1.003 ----- ----- -3.281 ----- -0.532 RESID 53 (S): -1.085 -0.020 ----- -1.960 -2.967 0.112 RESID 54 (V): 2.580 0.037 ----- -1.952 -3.181 -0.014 RESID 55 (Y): 1.965 0.242 ----- -1.140 -1.729 0.569 RESID 56 (K): 3.398 -0.014 ----- -2.204 -3.678 -0.302 RESID 57 (M): 0.597 0.104 ----- -2.159 -1.833 -0.418 RESID 58 (D): -4.387 0.171 ----- -2.772 -1.481 0.174 RESID 59 (V): -3.429 0.143 ----- -2.496 -0.833 -0.024 RESID 60 (T): -0.454 0.204 ----- -4.869 -0.786 -0.372 RESID 61 (G): -5.292 ----- ----- -0.854 ----- -0.423 RESID 62 (T): -3.973 0.146 ----- -2.562 -2.528 0.418 RESID 63 (T): 0.435 0.453 ----- -1.610 -1.779 0.779 RESID 64 (Q): -1.243 -0.110 ----- -2.760 -2.287 -0.355 RESID 65 (S): -2.980 0.039 ----- -3.246 -2.797 -0.661 RESID 66 (G): 0.386 ----- ----- -2.602 ----- 0.105 RESID 67 (E): 0.441 -0.078 ----- -2.002 -4.161 -0.592 RESID 68 (K): 1.550 -0.009 ----- -1.744 -2.926 0.200 RESID 69 (F): -4.648 -0.035 ----- -3.204 -0.201 -0.192 RESID 70 (T): 2.309 0.390 ----- -2.235 -2.383 0.262 RESID 71 (G): 2.226 ----- ----- -2.180 ----- 0.732 RESID 72 (H): -3.163 0.539 ----- -3.221 0.100 0.093 RESID 73 (F): -1.642 0.126 ----- -2.963 -1.021 -0.064 RESID 74 (K): 2.574 0.103 ----- -2.697 -3.663 0.419 RESID 75 (G): 2.248 ----- ----- -1.536 ----- 0.249 RESID 76 (L): -0.222 -0.016 ----- -2.481 -3.360 0.108 RESID 77 (V): 2.354 -0.013 ----- -1.954 -2.763 0.425 RESID 78 (G): 1.920 ----- ----- -2.408 ----- 0.016 RESID 79 (K): 1.089 0.010 ----- -1.921 -2.716 -0.105 RESID 80 (D): 2.558 -0.569 ----- -0.921 -4.960 0.328 RESID 81 (T): 1.534 -0.451 ----- -1.355 -2.248 -0.069 RESID 82 (R): 1.887 -0.335 ----- -4.192 -1.773 -0.243 RESID 83 (V): 1.126 -0.209 ----- -4.034 -4.140 0.229 RESID 84 (F): -2.398 0.174 ----- -1.369 -1.594 0.209 RESID 85 (I): 0.193 0.055 ----- -2.550 -2.828 0.658 RESID 86 (E): 0.245 0.026 ----- -2.401 -1.029 0.704 RESID 87 (L): -0.580 -0.342 ----- -3.108 -2.073 -0.113 RESID 88 (D): 1.438 -0.244 ----- -3.299 -4.610 0.138 RESID 89 (E): -0.235 0.088 ----- -3.099 -2.883 0.232 RESID 90 (N): 0.217 -0.082 ----- -2.867 -2.572 0.103 RESID 91 (A): -3.165 -0.116 ----- -2.097 -3.951 0.196 RESID 92 (D): -0.881 0.006 ----- -3.079 -3.693 0.150 RESID 93 (V): -2.111 -0.174 ----- -2.925 -4.085 -0.312 RESID 94 (Q): -3.233 -0.203 ----- -3.113 -1.831 0.321 RESID 95 (V): 1.809 0.460 ----- -4.335 -4.740 0.165 RESID 96 (F): 0.216 -0.224 ----- -2.396 -3.677 0.023 RESID 97 (I): 6.913 0.733 ----- -2.503 -3.144 0.290 RESID 98 (P): ----- -0.007 ----- -2.713 -1.603 ----- RESID 99 (Q): -1.582 0.071 ----- -2.547 -3.535 0.317 RESID 100 (G): -0.758 ----- ----- -2.495 ----- -0.051 RESID 101 (E): -3.319 -0.234 ----- -1.985 0.159 -0.264 RESID 102 (I): 1.254 -0.333 ----- -2.499 -1.131 0.192 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 99 Average Difference: -0.144 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 91 Average Difference: 0.007 +/- 0.369 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: 2.823 ppm Count: 100 Average Difference: 2.620 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 3.004 ppm Count: 91 Average Difference: 2.640 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 99 Average Difference: -0.145 +/- 0.449 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.511 -0.280 RESID 2 (A): CA 50.533 50.533 51.626 -1.093 RESID 2 (A): CB 16.644 16.644 20.262 -3.619 RESID 3 (Q): N 118.180 118.180 118.800 -0.620 RESID 3 (Q): HA 4.268 4.268 4.230 0.038 RESID 3 (Q): CB 26.439 26.439 29.153 -2.714 RESID 3 (Q): H 8.579 8.579 8.468 0.111 RESID 4 (D): N 120.328 120.328 116.252 4.076 RESID 4 (D): HA 4.497 4.497 4.716 -0.219 RESID 4 (D): CA 51.765 51.765 53.880 -2.115 RESID 4 (D): CB 38.522 38.522 40.777 -2.255 RESID 4 (D): H 8.061 8.061 8.144 -0.083 RESID 5 (G): N 109.114 109.114 108.470 0.644 RESID 5 (G): CA 43.030 43.030 45.448 -2.418 RESID 5 (G): H 8.322 8.322 8.321 0.001 RESID 6 (K): N 120.397 120.397 119.569 0.828 RESID 6 (K): HA 4.297 4.297 4.383 -0.086 RESID 6 (K): CA 53.319 53.319 56.520 -3.201 RESID 6 (K): CB 30.441 30.441 34.424 -3.983 RESID 6 (K): H 8.030 8.030 7.498 0.532 RESID 7 (E): N 122.113 122.113 122.286 -0.173 RESID 7 (E): HA 4.295 4.295 4.473 -0.178 RESID 7 (E): CA 53.287 53.287 55.640 -2.353 RESID 7 (E): CB 27.757 27.757 29.915 -2.158 RESID 7 (E): H 8.464 8.464 8.571 -0.107 RESID 8 (T): N 114.459 114.459 113.130 1.329 RESID 8 (T): HA 4.543 4.543 4.620 -0.077 RESID 8 (T): CA 57.966 57.966 61.321 -3.355 RESID 8 (T): CB 68.123 68.123 69.396 -1.273 RESID 8 (T): H 7.984 7.984 7.537 0.447 RESID 9 (T): N 116.229 116.229 119.679 -3.450 RESID 9 (T): HA 4.584 4.584 4.532 0.052 RESID 9 (T): CA 58.575 58.575 61.784 -3.209 RESID 9 (T): CB 67.866 67.866 69.729 -1.863 RESID 9 (T): H 8.140 8.140 8.033 0.107 RESID 10 (T): N 118.509 118.509 114.918 3.591 RESID 10 (T): HA 4.563 4.563 4.402 0.161 RESID 10 (T): CA 59.364 59.364 61.594 -2.230 RESID 10 (T): CB 68.411 68.411 72.158 -3.747 RESID 10 (T): H 8.544 8.544 8.057 0.487 RESID 11 (I): N 126.772 126.772 120.656 6.116 RESID 11 (I): HA 4.025 4.025 4.701 -0.676 RESID 11 (I): CA 57.323 57.323 59.154 -1.831 RESID 11 (I): CB 36.340 36.340 41.576 -5.236 RESID 11 (I): H 8.595 8.595 8.602 -0.007 RESID 12 (R): N 125.922 125.922 122.908 3.014 RESID 12 (R): HA 4.993 4.993 4.973 0.020 RESID 12 (R): CA 50.890 50.890 54.386 -3.496 RESID 12 (R): CB 30.964 30.964 34.769 -3.805 RESID 12 (R): H 8.031 8.031 8.294 -0.263 RESID 13 (L): N 126.771 126.771 124.966 1.805 RESID 13 (L): HA 4.943 4.943 4.787 0.156 RESID 13 (L): CA 50.626 50.626 53.989 -3.363 RESID 13 (L): CB 42.033 42.033 44.897 -2.864 RESID 13 (L): H 8.828 8.828 9.073 -0.245 RESID 14 (I): N 123.438 123.438 121.925 1.513 RESID 14 (I): HA 4.177 4.177 4.713 -0.536 RESID 14 (I): CA 58.514 58.514 59.702 -1.188 RESID 14 (I): CB 38.667 38.667 41.399 -2.732 RESID 14 (I): H 8.847 8.847 8.015 0.832 RESID 15 (N): N 123.130 123.130 119.953 3.177 RESID 15 (N): HA 4.880 4.880 4.843 0.037 RESID 15 (N): CA 48.668 48.668 51.937 -3.269 RESID 15 (N): CB 34.821 34.821 39.255 -4.434 RESID 15 (N): H 8.446 8.446 8.918 -0.472 RESID 16 (Q): N 125.061 125.061 121.443 3.618 RESID 16 (Q): HA 4.531 4.531 3.099 1.432 RESID 16 (Q): CA 52.160 52.160 55.054 -2.894 RESID 16 (Q): CB 26.904 26.904 26.348 0.556 RESID 16 (Q): H 9.063 9.063 8.326 0.737 RESID 17 (T): N 110.936 110.936 110.898 0.038 RESID 17 (T): HA 4.415 4.415 4.353 0.062 RESID 17 (T): CA 58.240 58.240 59.615 -1.375 RESID 17 (T): CB 67.913 67.913 70.037 -2.124 RESID 17 (T): H 7.765 7.765 7.747 0.018 RESID 18 (Y): N 112.380 112.380 117.691 -5.311 RESID 18 (Y): HA 4.355 4.355 4.723 -0.368 RESID 18 (Y): CA 54.029 54.029 55.340 -1.311 RESID 18 (Y): CB 34.567 34.567 37.814 -3.247 RESID 18 (Y): H 6.950 6.950 7.980 -1.030 RESID 19 (F): N 119.710 119.710 118.150 1.560 RESID 19 (F): HA 4.996 4.996 4.767 0.229 RESID 19 (F): CA 52.010 52.010 54.926 -2.916 RESID 19 (F): CB 38.471 38.471 39.194 -0.723 RESID 19 (F): H 8.014 8.014 6.748 1.266 RESID 20 (N): N 117.921 117.921 116.383 1.538 RESID 20 (N): HA 4.689 4.689 5.044 -0.355 RESID 20 (N): CA 52.037 52.037 52.114 -0.077 RESID 20 (N): CB 36.306 36.306 41.996 -5.690 RESID 20 (N): H 8.724 8.724 8.420 0.304 RESID 21 (V): N 115.311 115.311 116.007 -0.696 RESID 21 (V): HA 4.884 4.884 5.067 -0.183 RESID 21 (V): CA 57.501 57.501 60.405 -2.904 RESID 21 (V): CB 31.845 31.845 35.026 -3.181 RESID 21 (V): H 8.186 8.186 8.113 0.073 RESID 22 (K): N 119.772 119.772 122.440 -2.668 RESID 22 (K): HA 5.002 5.002 4.735 0.267 RESID 22 (K): CA 51.533 51.533 55.690 -4.157 RESID 22 (K): CB 34.265 34.265 33.095 1.170 RESID 22 (K): H 9.331 9.331 8.311 1.020 RESID 23 (N): N 116.781 116.781 114.368 2.413 RESID 23 (N): HA 4.203 4.203 4.786 -0.583 RESID 23 (N): CA 50.933 50.933 52.776 -1.843 RESID 23 (N): CB 34.520 34.520 38.781 -4.261 RESID 23 (N): H 8.573 8.573 8.212 0.361 RESID 24 (I): N 118.303 118.303 121.403 -3.100 RESID 24 (I): HA 4.744 4.744 4.407 0.337 RESID 24 (I): CA 57.544 57.544 60.666 -3.122 RESID 24 (I): CB 36.236 36.236 37.552 -1.316 RESID 24 (I): H 8.329 8.329 8.069 0.260 RESID 25 (K): N 129.189 129.189 128.104 1.085 RESID 25 (K): HA 4.886 4.886 4.767 0.119 RESID 25 (K): CA 52.761 52.761 56.926 -4.165 RESID 25 (K): CB 31.647 31.647 34.137 -2.490 RESID 25 (K): H 9.102 9.102 8.856 0.246 RESID 26 (V): N 129.283 129.283 122.338 6.945 RESID 26 (V): HA 4.966 4.966 5.134 -0.168 RESID 26 (V): CA 58.099 58.099 60.554 -2.455 RESID 26 (V): CB 31.370 31.370 37.136 -5.766 RESID 26 (V): H 9.057 9.057 8.638 0.419 RESID 27 (T): N 120.185 120.185 123.470 -3.285 RESID 27 (T): HA 5.542 5.542 5.066 0.476 RESID 27 (T): CA 56.977 56.977 61.882 -4.905 RESID 27 (T): CB 68.220 68.220 70.136 -1.916 RESID 27 (T): H 9.177 9.177 9.109 0.068 RESID 28 (W): N 123.046 123.046 126.622 -3.576 RESID 28 (W): HA 5.390 5.390 5.488 -0.098 RESID 28 (W): CA 53.617 53.617 55.465 -1.848 RESID 28 (W): CB 29.962 29.962 30.276 -0.314 RESID 28 (W): H 8.787 8.787 7.963 0.824 RESID 29 (N): N 116.792 116.792 117.436 -0.644 RESID 29 (N): HA 3.416 3.416 4.795 -1.379 RESID 29 (N): CA 51.265 51.265 53.220 -1.955 RESID 29 (N): CB 34.179 34.179 41.373 -7.194 RESID 29 (N): H 8.193 8.193 7.494 0.699 RESID 30 (D): N 118.710 118.710 118.259 0.451 RESID 30 (D): HA 4.517 4.517 4.613 -0.096 RESID 30 (D): CA 51.462 51.462 54.779 -3.317 RESID 30 (D): CB 36.498 36.498 41.075 -4.577 RESID 30 (D): H 8.937 8.937 8.533 0.404 RESID 31 (G): N 106.542 106.542 106.495 0.047 RESID 31 (G): CA 43.466 43.466 45.058 -1.592 RESID 31 (G): H 7.594 7.594 7.972 -0.378 RESID 32 (K): N 121.904 121.904 120.067 1.837 RESID 32 (K): HA 3.889 3.889 4.506 -0.617 RESID 32 (K): CA 52.825 52.825 54.677 -1.852 RESID 32 (K): CB 28.130 28.130 35.170 -7.040 RESID 32 (K): H 7.510 7.510 7.720 -0.210 RESID 33 (E): N 119.124 119.124 120.637 -1.513 RESID 33 (E): HA 5.280 5.280 4.523 0.757 RESID 33 (E): CA 52.331 52.331 54.282 -1.951 RESID 33 (E): CB 31.709 31.709 32.815 -1.105 RESID 33 (E): H 7.843 7.843 7.964 -0.121 RESID 34 (Q): N 123.230 123.230 116.695 6.535 RESID 34 (Q): HA 4.423 4.423 4.624 -0.201 RESID 34 (Q): CA 52.297 52.297 55.193 -2.896 RESID 34 (Q): CB 30.242 30.242 32.751 -2.509 RESID 34 (Q): H 9.114 9.114 8.650 0.464 RESID 35 (T): N 119.194 119.194 115.841 3.353 RESID 35 (T): HA 5.241 5.241 5.134 0.107 RESID 35 (T): CA 58.075 58.075 59.336 -1.261 RESID 35 (T): CB 67.936 67.936 70.557 -2.621 RESID 35 (T): H 8.397 8.397 7.969 0.428 RESID 36 (V): N 126.317 126.317 124.985 1.332 RESID 36 (V): HA 4.166 4.166 4.227 -0.061 RESID 36 (V): CA 58.296 58.296 60.645 -2.349 RESID 36 (V): CB 31.785 31.785 32.852 -1.067 RESID 36 (V): H 8.976 8.976 7.926 1.050 RESID 37 (N): N 126.536 126.536 119.828 6.708 RESID 37 (N): HA 4.361 4.361 4.528 -0.167 RESID 37 (N): CA 55.094 55.094 55.436 -0.342 RESID 37 (N): CB 35.754 35.754 38.967 -3.213 RESID 37 (N): H 8.974 8.974 8.654 0.320 RESID 38 (T): N 112.460 112.460 112.403 0.057 RESID 38 (T): HA 4.850 4.850 4.729 0.121 RESID 38 (T): CA 58.536 58.536 61.466 -2.930 RESID 38 (T): CB 69.085 69.085 71.579 -2.494 RESID 38 (T): H 7.762 7.762 7.646 0.116 RESID 39 (L): N 126.316 126.316 124.019 2.297 RESID 39 (L): HA 4.543 4.543 4.683 -0.140 RESID 39 (L): CA 51.785 51.785 53.832 -2.047 RESID 39 (L): CB 42.341 42.341 45.627 -3.286 RESID 39 (L): H 8.572 8.572 8.929 -0.357 RESID 40 (G): N 116.669 116.669 111.463 5.206 RESID 40 (G): CA 42.265 42.265 44.317 -2.052 RESID 40 (G): H 9.303 9.303 7.954 1.349 RESID 41 (S): N 113.384 113.384 116.516 -3.132 RESID 41 (S): HA 3.612 3.612 4.153 -0.541 RESID 41 (S): CA 56.211 56.211 59.236 -3.025 RESID 41 (S): CB 60.482 60.482 62.952 -2.470 RESID 41 (S): H 7.883 7.883 8.435 -0.552 RESID 42 (H): N 120.045 120.045 119.941 0.104 RESID 42 (H): HA 4.432 4.432 4.173 0.259 RESID 42 (H): CA 55.004 55.004 58.604 -3.600 RESID 42 (H): CB 23.445 23.445 28.344 -4.899 RESID 42 (H): H 7.882 7.882 8.669 -0.787 RESID 43 (D): N 119.308 119.308 119.085 0.223 RESID 43 (D): HA 5.037 5.037 4.696 0.341 RESID 43 (D): CA 50.078 50.078 55.352 -5.274 RESID 43 (D): CB 40.709 40.709 42.379 -1.670 RESID 43 (D): H 7.906 7.906 7.979 -0.073 RESID 44 (S): N 111.544 111.544 113.534 -1.990 RESID 44 (S): HA 5.617 5.617 5.360 0.257 RESID 44 (S): CA 53.597 53.597 56.994 -3.397 RESID 44 (S): CB 65.207 65.207 66.864 -1.657 RESID 44 (S): H 8.396 8.396 8.404 -0.008 RESID 45 (I): N 119.898 119.898 120.861 -0.963 RESID 45 (I): HA 4.510 4.510 4.665 -0.155 RESID 45 (I): CA 57.040 57.040 60.516 -3.476 RESID 45 (I): CB 39.246 39.246 42.314 -3.068 RESID 45 (I): H 8.726 8.726 9.146 -0.420 RESID 46 (D): N 123.866 123.866 127.386 -3.520 RESID 46 (D): HA 5.521 5.521 5.548 -0.027 RESID 46 (D): CA 49.373 49.373 52.791 -3.418 RESID 46 (D): CB 40.812 40.812 42.379 -1.567 RESID 46 (D): H 7.891 7.891 8.399 -0.508 RESID 47 (F): N 116.649 116.649 119.364 -2.715 RESID 47 (F): HA 4.773 4.773 4.937 -0.164 RESID 47 (F): CA 53.088 53.088 56.093 -3.006 RESID 47 (F): CB 37.740 37.740 41.655 -3.915 RESID 47 (F): H 8.654 8.654 8.116 0.538 RESID 48 (S): N 114.033 114.033 115.973 -1.940 RESID 48 (S): HA 4.729 4.729 4.327 0.402 RESID 48 (S): CA 49.403 49.403 57.536 -8.133 RESID 48 (S): CB 61.957 61.957 63.959 -2.002 RESID 48 (S): H 8.667 8.667 8.413 0.254 RESID 49 (S): N 119.169 119.169 115.343 3.826 RESID 49 (S): HA 4.357 4.357 3.651 0.706 RESID 49 (S): CA 55.003 55.003 56.410 -1.407 RESID 49 (S): CB 61.708 61.708 64.793 -3.085 RESID 49 (S): H 8.644 8.644 8.001 0.643 RESID 50 (D): N 120.389 120.389 128.035 -7.646 RESID 50 (D): HA 4.445 4.445 4.639 -0.194 RESID 50 (D): CA 52.432 52.432 53.622 -1.190 RESID 50 (D): CB 38.122 38.122 39.864 -1.742 RESID 50 (D): H 8.743 8.743 9.229 -0.486 RESID 51 (A): N 120.149 120.149 121.425 -1.276 RESID 51 (A): HA 4.626 4.626 4.634 -0.008 RESID 51 (A): CA 48.702 48.702 51.335 -2.633 RESID 51 (A): CB 19.196 19.196 22.438 -3.242 RESID 51 (A): H 8.178 8.178 7.846 0.332 RESID 52 (G): N 106.575 106.575 104.594 1.981 RESID 52 (G): CA 42.867 42.867 45.193 -2.326 RESID 52 (G): H 8.465 8.465 8.802 -0.337 RESID 53 (S): N 111.247 111.247 113.692 -2.445 RESID 53 (S): HA 4.371 4.371 4.575 -0.204 RESID 53 (S): CA 55.270 55.270 57.136 -1.866 RESID 53 (S): CB 61.515 61.515 65.990 -4.475 RESID 53 (S): H 7.606 7.606 7.534 0.072 RESID 54 (V): N 124.481 124.481 121.828 2.653 RESID 54 (V): HA 4.306 4.306 4.604 -0.298 RESID 54 (V): CA 59.775 59.775 62.446 -2.671 RESID 54 (V): CB 29.693 29.693 33.369 -3.676 RESID 54 (V): H 8.587 8.587 8.777 -0.190 RESID 55 (Y): N 122.616 122.616 123.178 -0.562 RESID 55 (Y): HA 5.181 5.181 4.742 0.439 RESID 55 (Y): CA 53.682 53.682 54.770 -1.088 RESID 55 (Y): CB 36.877 36.877 38.561 -1.684 RESID 55 (Y): H 8.586 8.586 8.692 -0.106 RESID 56 (K): N 121.197 121.197 117.919 3.278 RESID 56 (K): HA 4.756 4.756 4.877 -0.121 RESID 56 (K): CA 53.406 53.406 54.991 -1.585 RESID 56 (K): CB 32.473 32.473 36.027 -3.554 RESID 56 (K): H 7.276 7.276 7.650 -0.374 RESID 57 (M): N 122.040 122.040 124.026 -1.986 RESID 57 (M): HA 5.440 5.440 5.361 0.079 RESID 57 (M): CA 52.893 52.893 55.405 -2.512 RESID 57 (M): CB 35.646 35.646 36.704 -1.058 RESID 57 (M): H 8.637 8.637 9.090 -0.453 RESID 58 (D): N 125.086 125.086 127.480 -2.394 RESID 58 (D): HA 5.740 5.740 4.926 0.814 RESID 58 (D): CA 50.784 50.784 53.112 -2.329 RESID 58 (D): CB 42.339 42.339 42.948 -0.609 RESID 58 (D): H 9.367 9.367 9.070 0.297 RESID 59 (V): N 120.817 120.817 121.565 -0.748 RESID 59 (V): HA 5.058 5.058 4.950 0.108 RESID 59 (V): CA 58.103 58.103 59.835 -1.732 RESID 59 (V): CB 33.782 33.782 34.322 -0.540 RESID 59 (V): H 8.890 8.890 8.421 0.469 RESID 60 (T): N 120.028 120.028 119.363 0.665 RESID 60 (T): HA 5.125 5.125 4.912 0.213 RESID 60 (T): CA 56.923 56.923 61.371 -4.448 RESID 60 (T): CB 68.946 68.946 70.062 -1.116 RESID 60 (T): H 8.578 8.578 8.450 0.128 RESID 61 (G): N 108.812 108.812 113.115 -4.303 RESID 61 (G): CA 43.194 43.194 44.204 -1.010 RESID 61 (G): H 7.330 7.330 7.538 -0.208 RESID 62 (T): N 111.342 111.342 115.664 -4.322 RESID 62 (T): HA 5.333 5.333 5.339 -0.006 RESID 62 (T): CA 57.514 57.514 60.498 -2.984 RESID 62 (T): CB 69.348 69.348 71.855 -2.507 RESID 62 (T): H 8.013 8.013 8.124 -0.111 RESID 63 (T): N 115.003 115.003 115.800 -0.797 RESID 63 (T): HA 4.751 4.751 4.726 0.025 RESID 63 (T): CA 58.700 58.700 60.548 -1.848 RESID 63 (T): CB 68.654 68.654 70.267 -1.613 RESID 63 (T): H 9.432 9.432 8.813 0.619 RESID 64 (Q): N 120.671 120.671 121.207 -0.536 RESID 64 (Q): HA 3.842 3.842 3.999 -0.157 RESID 64 (Q): CA 56.272 56.272 59.236 -2.963 RESID 64 (Q): CB 26.086 26.086 28.683 -2.597 RESID 64 (Q): H 8.037 8.037 8.759 -0.722 RESID 65 (S): N 110.096 110.096 110.973 -0.877 RESID 65 (S): HA 4.351 4.351 4.317 0.034 RESID 65 (S): CA 55.577 55.577 57.966 -2.389 RESID 65 (S): CB 60.350 60.350 63.070 -2.720 RESID 65 (S): H 7.670 7.670 7.863 -0.193 RESID 66 (G): N 109.466 109.466 109.457 0.009 RESID 66 (G): CA 42.650 42.650 45.430 -2.780 RESID 66 (G): H 7.810 7.810 7.829 -0.019 RESID 67 (E): N 121.149 121.149 121.119 0.030 RESID 67 (E): HA 4.303 4.303 4.421 -0.118 RESID 67 (E): CA 53.919 53.919 55.727 -1.808 RESID 67 (E): CB 27.030 27.030 31.249 -4.219 RESID 67 (E): H 7.518 7.518 7.958 -0.440 RESID 68 (K): N 124.553 124.553 123.077 1.476 RESID 68 (K): HA 4.886 4.886 5.106 -0.220 RESID 68 (K): CA 53.002 53.002 54.830 -1.828 RESID 68 (K): CB 31.499 31.499 34.038 -2.539 RESID 68 (K): H 8.631 8.631 8.370 0.261 RESID 69 (F): N 119.363 119.363 121.604 -2.241 RESID 69 (F): HA 5.162 5.162 5.051 0.111 RESID 69 (F): CA 52.610 52.610 56.278 -3.668 RESID 69 (F): CB 39.531 39.531 41.288 -1.757 RESID 69 (F): H 8.180 8.180 8.590 -0.410 RESID 70 (T): N 113.468 113.468 113.243 0.225 RESID 70 (T): HA 5.331 5.331 4.896 0.435 RESID 70 (T): CA 57.694 57.694 59.796 -2.102 RESID 70 (T): CB 69.969 69.969 72.450 -2.481 RESID 70 (T): H 8.623 8.623 8.246 0.377 RESID 71 (G): N 110.469 110.469 110.177 0.292 RESID 71 (G): CA 42.758 42.758 44.270 -1.512 RESID 71 (G): H 8.955 8.955 7.969 0.986 RESID 72 (H): N 121.565 121.565 117.304 4.261 RESID 72 (H): HA 5.286 5.286 4.234 1.052 RESID 72 (H): CA 51.920 51.920 56.237 -4.317 RESID 72 (H): CB 28.409 28.409 26.592 1.817 RESID 72 (H): H 8.162 8.162 8.125 0.037 RESID 73 (F): N 122.114 122.114 120.682 1.432 RESID 73 (F): HA 4.994 4.994 4.559 0.435 RESID 73 (F): CA 54.002 54.002 58.434 -4.432 RESID 73 (F): CB 40.278 40.278 40.096 0.182 RESID 73 (F): H 9.117 9.117 8.516 0.601 RESID 74 (K): N 122.834 122.834 120.611 2.223 RESID 74 (K): HA 4.876 4.876 4.714 0.162 RESID 74 (K): CA 52.801 52.801 55.561 -2.760 RESID 74 (K): CB 32.741 32.741 36.934 -4.193 RESID 74 (K): H 8.889 8.889 8.191 0.698 RESID 75 (G): N 109.821 109.821 108.731 1.090 RESID 75 (G): CA 44.235 44.235 46.027 -1.792 RESID 75 (G): H 8.418 8.418 8.062 0.356 RESID 76 (L): N 119.557 119.557 118.943 0.614 RESID 76 (L): HA 4.340 4.340 4.470 -0.130 RESID 76 (L): CA 52.374 52.374 55.422 -3.048 RESID 76 (L): CB 39.659 39.659 42.992 -3.333 RESID 76 (L): H 7.893 7.893 7.829 0.064 RESID 77 (V): N 118.411 118.411 118.322 0.089 RESID 77 (V): HA 4.393 4.393 4.375 0.018 RESID 77 (V): CA 58.445 58.445 61.178 -2.733 RESID 77 (V): CB 32.212 32.212 35.007 -2.795 RESID 77 (V): H 8.583 8.583 8.201 0.382 RESID 78 (G): N 111.284 111.284 109.780 1.504 RESID 78 (G): CA 41.998 41.998 44.360 -2.362 RESID 78 (G): H 8.218 8.218 8.086 0.132 RESID 79 (K): N 120.895 120.895 121.088 -0.193 RESID 79 (K): HA 4.277 4.277 4.338 -0.061 RESID 79 (K): CA 54.451 54.451 56.330 -1.879 RESID 79 (K): CB 30.277 30.277 32.495 -2.218 RESID 79 (K): H 8.347 8.347 8.489 -0.142 RESID 80 (D): N 119.681 119.681 116.140 3.541 RESID 80 (D): HA 4.807 4.807 5.360 -0.553 RESID 80 (D): CA 51.234 51.234 52.297 -1.063 RESID 80 (D): CB 39.024 39.024 44.359 -5.335 RESID 80 (D): H 7.993 7.993 7.544 0.449 RESID 81 (T): N 118.659 118.659 114.172 4.487 RESID 81 (T): HA 4.076 4.076 4.620 -0.544 RESID 81 (T): CA 60.371 60.371 61.491 -1.120 RESID 81 (T): CB 67.694 67.694 71.770 -4.077 RESID 81 (T): H 8.002 8.002 7.976 0.026 RESID 82 (R): N 127.944 127.944 123.218 4.726 RESID 82 (R): HA 4.597 4.597 5.464 -0.867 RESID 82 (R): CA 52.171 52.171 54.397 -2.226 RESID 82 (R): CB 29.608 29.608 33.673 -4.065 RESID 82 (R): H 8.183 8.183 8.396 -0.213 RESID 83 (V): N 121.617 121.617 118.989 2.628 RESID 83 (V): HA 4.064 4.064 4.116 -0.052 RESID 83 (V): CA 57.675 57.675 61.801 -4.127 RESID 83 (V): CB 30.315 30.315 34.964 -4.649 RESID 83 (V): H 8.639 8.639 8.382 0.257 RESID 84 (F): N 124.702 124.702 125.686 -0.984 RESID 84 (F): HA 4.967 4.967 4.821 0.146 RESID 84 (F): CA 53.799 53.799 55.229 -1.430 RESID 84 (F): CB 38.688 38.688 41.153 -2.465 RESID 84 (F): H 9.198 9.198 8.966 0.233 RESID 85 (I): N 123.027 123.027 122.117 0.910 RESID 85 (I): HA 4.447 4.447 4.568 -0.121 RESID 85 (I): CA 57.913 57.913 60.439 -2.526 RESID 85 (I): CB 35.870 35.870 39.314 -3.444 RESID 85 (I): H 8.650 8.650 8.382 0.268 RESID 86 (E): N 124.137 124.137 123.909 0.228 RESID 86 (E): HA 4.575 4.575 4.720 -0.145 RESID 86 (E): CA 51.531 51.531 54.285 -2.754 RESID 86 (E): CB 31.527 31.527 32.644 -1.117 RESID 86 (E): H 8.754 8.754 7.841 0.913 RESID 87 (L): N 120.087 120.087 120.498 -0.411 RESID 87 (L): HA 4.861 4.861 5.019 -0.158 RESID 87 (L): CA 51.130 51.130 54.091 -2.961 RESID 87 (L): CB 41.260 41.260 43.332 -2.072 RESID 87 (L): H 8.394 8.394 8.487 -0.093 RESID 88 (D): N 123.072 123.072 120.263 2.809 RESID 88 (D): HA 4.659 4.659 4.704 -0.045 RESID 88 (D): CA 49.219 49.219 52.819 -3.600 RESID 88 (D): CB 39.107 39.107 43.178 -4.071 RESID 88 (D): H 8.770 8.770 8.244 0.526 RESID 89 (E): N 117.437 117.437 119.982 -2.545 RESID 89 (E): HA 4.076 4.076 4.018 0.058 RESID 89 (E): CA 55.988 55.988 59.428 -3.441 RESID 89 (E): CB 26.162 26.162 29.270 -3.108 RESID 89 (E): H 9.033 9.033 8.866 0.167 RESID 90 (N): N 118.824 118.824 117.609 1.215 RESID 90 (N): HA 4.786 4.786 4.675 0.111 RESID 90 (N): CA 50.170 50.170 52.842 -2.672 RESID 90 (N): CB 36.696 36.696 38.112 -1.416 RESID 90 (N): H 8.351 8.351 8.236 0.115 RESID 91 (A): N 118.167 118.167 120.368 -2.201 RESID 91 (A): HA 3.752 3.752 3.851 -0.099 RESID 91 (A): CA 51.255 51.255 53.124 -1.869 RESID 91 (A): CB 13.918 13.918 17.301 -3.383 RESID 91 (A): H 8.284 8.284 7.610 0.674 RESID 92 (D): N 118.574 118.574 117.606 0.968 RESID 92 (D): HA 4.932 4.932 4.762 0.170 RESID 92 (D): CA 50.816 50.816 54.452 -3.636 RESID 92 (D): CB 39.170 39.170 42.241 -3.071 RESID 92 (D): H 8.215 8.215 7.693 0.522 RESID 93 (V): N 121.604 121.604 120.589 1.015 RESID 93 (V): HA 4.069 4.069 4.334 -0.265 RESID 93 (V): CA 60.454 60.454 62.223 -1.769 RESID 93 (V): CB 28.988 28.988 31.578 -2.590 RESID 93 (V): H 8.440 8.440 8.552 -0.112 RESID 94 (Q): N 125.344 125.344 125.932 -0.588 RESID 94 (Q): HA 4.761 4.761 4.849 -0.088 RESID 94 (Q): CA 50.314 50.314 52.826 -2.512 RESID 94 (Q): CB 29.399 29.399 31.936 -2.537 RESID 94 (Q): H 8.958 8.958 8.056 0.902 RESID 95 (V): N 119.370 119.370 119.560 -0.190 RESID 95 (V): HA 5.061 5.061 4.876 0.185 RESID 95 (V): CA 57.280 57.280 61.386 -4.106 RESID 95 (V): CB 30.926 30.926 34.938 -4.012 RESID 95 (V): H 8.420 8.420 8.469 -0.049 RESID 96 (F): N 126.219 126.219 127.583 -1.364 RESID 96 (F): HA 5.032 5.032 5.098 -0.066 RESID 96 (F): CA 53.890 53.890 56.053 -2.163 RESID 96 (F): CB 40.503 40.503 43.765 -3.262 RESID 96 (F): H 9.314 9.314 9.243 0.071 RESID 97 (I): N 123.424 123.424 115.890 7.534 RESID 97 (I): HA 4.814 4.814 4.105 0.709 RESID 97 (I): CA 55.066 55.066 56.725 -1.659 RESID 97 (I): CB 37.277 37.277 41.084 -3.807 RESID 97 (I): H 7.613 7.613 7.293 0.320 RESID 98 (P): HA 4.270 4.270 4.487 -0.217 RESID 98 (P): CA 59.998 59.998 62.878 -2.880 RESID 98 (P): CB 29.657 29.657 31.539 -1.882 RESID 99 (Q): N 121.028 121.028 122.445 -1.417 RESID 99 (Q): HA 4.455 4.455 4.377 0.078 RESID 99 (Q): CA 52.620 52.620 54.668 -2.048 RESID 99 (Q): CB 28.443 28.443 31.573 -3.130 RESID 99 (Q): H 8.507 8.507 8.175 0.332 RESID 100 (G): N 110.029 110.029 110.031 -0.002 RESID 100 (G): CA 42.628 42.628 45.250 -2.622 RESID 100 (G): H 8.356 8.356 8.584 -0.228 RESID 101 (E): N 120.385 120.385 122.191 -1.806 RESID 101 (E): HA 4.291 4.291 4.554 -0.263 RESID 101 (E): CA 53.751 53.751 55.769 -2.018 RESID 101 (E): CB 27.830 27.830 29.576 -1.746 RESID 101 (E): H 8.378 8.378 8.262 0.116 RESID 102 (I): N 120.838 120.838 125.099 -4.261 RESID 102 (I): HA 4.166 4.166 4.323 -0.157 RESID 102 (I): CA 58.368 58.368 60.086 -1.718 RESID 102 (I): CB 36.713 36.713 39.014 -2.301 RESID 102 (I): H 8.168 8.168 8.274 -0.106 N HA C CA CB H RESID 3 (Q): -0.620 0.038 ----- ----- -2.714 0.111 RESID 4 (D): 4.076 -0.219 ----- -2.115 -2.255 -0.083 RESID 5 (G): 0.644 ----- ----- -2.418 ----- 0.001 RESID 6 (K): 0.828 -0.086 ----- -3.201 -3.983 0.532 RESID 7 (E): -0.173 -0.178 ----- -2.353 -2.158 -0.107 RESID 8 (T): 1.329 -0.077 ----- -3.355 -1.273 0.447 RESID 9 (T): -3.450 0.052 ----- -3.209 -1.863 0.107 RESID 10 (T): 3.591 0.161 ----- -2.230 -3.747 0.487 RESID 11 (I): 6.116 -0.676 ----- -1.831 -5.236 -0.007 RESID 12 (R): 3.014 0.020 ----- -3.496 -3.805 -0.263 RESID 13 (L): 1.805 0.156 ----- -3.363 -2.864 -0.245 RESID 14 (I): 1.513 -0.536 ----- -1.188 -2.732 0.832 RESID 15 (N): 3.177 0.037 ----- -3.269 -4.434 -0.472 RESID 16 (Q): 3.618 1.432 ----- -2.894 0.556 0.737 RESID 17 (T): 0.038 0.062 ----- -1.375 -2.124 0.018 RESID 18 (Y): -5.311 -0.368 ----- -1.311 -3.247 -1.030 RESID 19 (F): 1.560 0.229 ----- -2.916 -0.723 1.266 RESID 20 (N): 1.538 -0.355 ----- -0.077 -5.690 0.304 RESID 21 (V): -0.696 -0.183 ----- -2.904 -3.181 0.073 RESID 22 (K): -2.668 0.267 ----- -4.157 1.170 1.020 RESID 23 (N): 2.413 -0.583 ----- -1.843 -4.261 0.361 RESID 24 (I): -3.100 0.337 ----- -3.122 -1.316 0.260 RESID 25 (K): 1.085 0.119 ----- -4.165 -2.490 0.246 RESID 26 (V): 6.945 -0.168 ----- -2.455 -5.766 0.419 RESID 27 (T): -3.285 0.476 ----- -4.905 -1.916 0.068 RESID 28 (W): -3.576 -0.098 ----- -1.848 -0.314 0.824 RESID 29 (N): -0.644 -1.379 ----- -1.955 -7.194 0.699 RESID 30 (D): 0.451 -0.096 ----- -3.317 -4.577 0.404 RESID 31 (G): 0.047 ----- ----- -1.592 ----- -0.378 RESID 32 (K): 1.837 -0.617 ----- -1.852 -7.040 -0.210 RESID 33 (E): -1.513 0.757 ----- -1.951 -1.105 -0.121 RESID 34 (Q): 6.535 -0.201 ----- -2.896 -2.509 0.464 RESID 35 (T): 3.353 0.107 ----- -1.261 -2.621 0.428 RESID 36 (V): 1.332 -0.061 ----- -2.349 -1.067 1.050 RESID 37 (N): 6.708 -0.167 ----- -0.342 -3.213 0.320 RESID 38 (T): 0.057 0.121 ----- -2.930 -2.494 0.116 RESID 39 (L): 2.297 -0.140 ----- -2.047 -3.286 -0.357 RESID 40 (G): 5.206 ----- ----- -2.052 ----- 1.349 RESID 41 (S): -3.132 -0.541 ----- -3.025 -2.470 -0.552 RESID 42 (H): 0.104 0.259 ----- -3.600 -4.899 -0.787 RESID 43 (D): 0.223 0.341 ----- -5.274 -1.670 -0.073 RESID 44 (S): -1.990 0.257 ----- -3.397 -1.657 -0.008 RESID 45 (I): -0.963 -0.155 ----- -3.476 -3.068 -0.420 RESID 46 (D): -3.520 -0.027 ----- -3.418 -1.567 -0.508 RESID 47 (F): -2.715 -0.164 ----- -3.006 -3.915 0.538 RESID 48 (S): -1.940 0.402 ----- -8.133 -2.002 0.254 RESID 49 (S): 3.826 0.706 ----- -1.407 -3.085 0.643 RESID 50 (D): -7.646 -0.194 ----- -1.190 -1.742 -0.486 RESID 51 (A): -1.276 -0.008 ----- -2.633 -3.242 0.332 RESID 52 (G): 1.981 ----- ----- -2.326 ----- -0.337 RESID 53 (S): -2.445 -0.204 ----- -1.866 -4.475 0.072 RESID 54 (V): 2.653 -0.298 ----- -2.671 -3.676 -0.190 RESID 55 (Y): -0.562 0.439 ----- -1.088 -1.684 -0.106 RESID 56 (K): 3.278 -0.121 ----- -1.585 -3.554 -0.374 RESID 57 (M): -1.986 0.079 ----- -2.512 -1.058 -0.453 RESID 58 (D): -2.394 0.814 ----- -2.329 -0.609 0.297 RESID 59 (V): -0.748 0.108 ----- -1.732 -0.540 0.469 RESID 60 (T): 0.665 0.213 ----- -4.448 -1.116 0.128 RESID 61 (G): -4.303 ----- ----- -1.010 ----- -0.208 RESID 62 (T): -4.322 -0.006 ----- -2.984 -2.507 -0.111 RESID 63 (T): -0.797 0.025 ----- -1.848 -1.613 0.619 RESID 64 (Q): -0.536 -0.157 ----- -2.963 -2.597 -0.722 RESID 65 (S): -0.877 0.034 ----- -2.389 -2.720 -0.193 RESID 66 (G): 0.009 ----- ----- -2.780 ----- -0.019 RESID 67 (E): 0.030 -0.118 ----- -1.808 -4.219 -0.440 RESID 68 (K): 1.476 -0.220 ----- -1.828 -2.539 0.261 RESID 69 (F): -2.241 0.111 ----- -3.668 -1.757 -0.410 RESID 70 (T): 0.225 0.435 ----- -2.102 -2.481 0.377 RESID 71 (G): 0.292 ----- ----- -1.512 ----- 0.986 RESID 72 (H): 4.261 1.052 ----- -4.317 1.817 0.037 RESID 73 (F): 1.432 0.435 ----- -4.432 0.182 0.601 RESID 74 (K): 2.223 0.162 ----- -2.760 -4.193 0.698 RESID 75 (G): 1.090 ----- ----- -1.792 ----- 0.356 RESID 76 (L): 0.614 -0.130 ----- -3.048 -3.333 0.064 RESID 77 (V): 0.089 0.018 ----- -2.733 -2.795 0.382 RESID 78 (G): 1.504 ----- ----- -2.362 ----- 0.132 RESID 79 (K): -0.193 -0.061 ----- -1.879 -2.218 -0.142 RESID 80 (D): 3.541 -0.553 ----- -1.063 -5.335 0.449 RESID 81 (T): 4.487 -0.544 ----- -1.120 -4.077 0.026 RESID 82 (R): 4.726 -0.867 ----- -2.226 -4.065 -0.213 RESID 83 (V): 2.628 -0.052 ----- -4.127 -4.649 0.257 RESID 84 (F): -0.984 0.146 ----- -1.430 -2.465 0.233 RESID 85 (I): 0.910 -0.121 ----- -2.526 -3.444 0.268 RESID 86 (E): 0.228 -0.145 ----- -2.754 -1.117 0.913 RESID 87 (L): -0.411 -0.158 ----- -2.961 -2.072 -0.093 RESID 88 (D): 2.809 -0.045 ----- -3.600 -4.071 0.526 RESID 89 (E): -2.545 0.058 ----- -3.441 -3.108 0.167 RESID 90 (N): 1.215 0.111 ----- -2.672 -1.416 0.115 RESID 91 (A): -2.201 -0.099 ----- -1.869 -3.383 0.674 RESID 92 (D): 0.968 0.170 ----- -3.636 -3.071 0.522 RESID 93 (V): 1.015 -0.265 ----- -1.769 -2.590 -0.112 RESID 94 (Q): -0.588 -0.088 ----- -2.512 -2.537 0.902 RESID 95 (V): -0.190 0.185 ----- -4.106 -4.012 -0.049 RESID 96 (F): -1.364 -0.066 ----- -2.163 -3.262 0.071 RESID 97 (I): 7.534 0.709 ----- -1.659 -3.807 0.320 RESID 98 (P): ----- -0.217 ----- -2.880 -1.882 ----- RESID 99 (Q): -1.417 0.078 ----- -2.048 -3.130 0.332 RESID 100 (G): -0.002 ----- ----- -2.622 ----- -0.228 RESID 101 (E): -1.806 -0.263 ----- -2.018 -1.746 0.116 RESID 102 (I): -4.261 -0.157 ----- -1.718 -2.301 -0.106 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 99 Average Difference: -0.422 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 91 Average Difference: 0.009 +/- 0.386 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: 2.794 ppm Count: 100 Average Difference: 2.559 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 3.154 ppm Count: 91 Average Difference: 2.743 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 99 Average Difference: -0.156 +/- 0.449 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.749 -0.518 RESID 2 (A): CA 50.533 50.533 51.634 -1.101 RESID 2 (A): CB 16.644 16.644 19.162 -2.518 RESID 3 (Q): N 118.180 118.180 120.500 -2.320 RESID 3 (Q): HA 4.268 4.268 4.083 0.185 RESID 3 (Q): CB 26.439 26.439 29.087 -2.648 RESID 3 (Q): H 8.579 8.579 8.532 0.047 RESID 4 (D): N 120.328 120.328 117.366 2.962 RESID 4 (D): HA 4.497 4.497 4.751 -0.254 RESID 4 (D): CA 51.765 51.765 54.251 -2.486 RESID 4 (D): CB 38.522 38.522 40.296 -1.774 RESID 4 (D): H 8.061 8.061 7.934 0.127 RESID 5 (G): N 109.114 109.114 109.525 -0.411 RESID 5 (G): CA 43.030 43.030 44.729 -1.699 RESID 5 (G): H 8.322 8.322 8.211 0.111 RESID 6 (K): N 120.397 120.397 120.456 -0.059 RESID 6 (K): HA 4.297 4.297 4.512 -0.215 RESID 6 (K): CA 53.319 53.319 56.400 -3.081 RESID 6 (K): CB 30.441 30.441 32.245 -1.804 RESID 6 (K): H 8.030 8.030 8.362 -0.332 RESID 7 (E): N 122.113 122.113 120.225 1.888 RESID 7 (E): HA 4.295 4.295 4.615 -0.320 RESID 7 (E): CA 53.287 53.287 55.730 -2.443 RESID 7 (E): CB 27.757 27.757 30.895 -3.138 RESID 7 (E): H 8.464 8.464 8.444 0.020 RESID 8 (T): N 114.459 114.459 112.368 2.091 RESID 8 (T): HA 4.543 4.543 4.584 -0.041 RESID 8 (T): CA 57.966 57.966 60.684 -2.718 RESID 8 (T): CB 68.123 68.123 69.948 -1.825 RESID 8 (T): H 7.984 7.984 7.894 0.090 RESID 9 (T): N 116.229 116.229 111.444 4.785 RESID 9 (T): HA 4.584 4.584 4.769 -0.185 RESID 9 (T): CA 58.575 58.575 60.279 -1.704 RESID 9 (T): CB 67.866 67.866 71.695 -3.829 RESID 9 (T): H 8.140 8.140 7.955 0.185 RESID 10 (T): N 118.509 118.509 117.450 1.059 RESID 10 (T): HA 4.563 4.563 4.712 -0.149 RESID 10 (T): CA 59.364 59.364 61.516 -2.152 RESID 10 (T): CB 68.411 68.411 71.600 -3.189 RESID 10 (T): H 8.544 8.544 8.300 0.244 RESID 11 (I): N 126.772 126.772 122.678 4.094 RESID 11 (I): HA 4.025 4.025 4.660 -0.635 RESID 11 (I): CA 57.323 57.323 59.190 -1.867 RESID 11 (I): CB 36.340 36.340 40.085 -3.745 RESID 11 (I): H 8.595 8.595 8.583 0.012 RESID 12 (R): N 125.922 125.922 123.597 2.325 RESID 12 (R): HA 4.993 4.993 4.758 0.235 RESID 12 (R): CA 50.890 50.890 54.771 -3.881 RESID 12 (R): CB 30.964 30.964 33.755 -2.791 RESID 12 (R): H 8.031 8.031 8.127 -0.096 RESID 13 (L): N 126.771 126.771 126.271 0.500 RESID 13 (L): HA 4.943 4.943 4.519 0.424 RESID 13 (L): CA 50.626 50.626 54.741 -4.115 RESID 13 (L): CB 42.033 42.033 43.095 -1.062 RESID 13 (L): H 8.828 8.828 8.968 -0.140 RESID 14 (I): N 123.438 123.438 121.659 1.779 RESID 14 (I): HA 4.177 4.177 4.545 -0.368 RESID 14 (I): CA 58.514 58.514 60.540 -2.026 RESID 14 (I): CB 38.667 38.667 41.213 -2.546 RESID 14 (I): H 8.847 8.847 8.583 0.264 RESID 15 (N): N 123.130 123.130 120.981 2.149 RESID 15 (N): HA 4.880 4.880 4.987 -0.107 RESID 15 (N): CA 48.668 48.668 51.620 -2.952 RESID 15 (N): CB 34.821 34.821 39.482 -4.661 RESID 15 (N): H 8.446 8.446 9.166 -0.720 RESID 16 (Q): N 125.061 125.061 121.143 3.918 RESID 16 (Q): HA 4.531 4.531 3.267 1.264 RESID 16 (Q): CA 52.160 52.160 55.674 -3.514 RESID 16 (Q): CB 26.904 26.904 26.308 0.595 RESID 16 (Q): H 9.063 9.063 7.935 1.128 RESID 17 (T): N 110.936 110.936 110.958 -0.022 RESID 17 (T): HA 4.415 4.415 4.177 0.238 RESID 17 (T): CA 58.240 58.240 59.140 -0.900 RESID 17 (T): CB 67.913 67.913 70.408 -2.495 RESID 17 (T): H 7.765 7.765 7.930 -0.165 RESID 18 (Y): N 112.380 112.380 117.760 -5.380 RESID 18 (Y): HA 4.355 4.355 4.261 0.094 RESID 18 (Y): CA 54.029 54.029 58.484 -4.455 RESID 18 (Y): CB 34.567 34.567 37.767 -3.200 RESID 18 (Y): H 6.950 6.950 7.452 -0.502 RESID 19 (F): N 119.710 119.710 116.347 3.363 RESID 19 (F): HA 4.996 4.996 4.863 0.133 RESID 19 (F): CA 52.010 52.010 54.568 -2.558 RESID 19 (F): CB 38.471 38.471 39.961 -1.490 RESID 19 (F): H 8.014 8.014 6.285 1.729 RESID 20 (N): N 117.921 117.921 117.867 0.054 RESID 20 (N): HA 4.689 4.689 5.319 -0.630 RESID 20 (N): CA 52.037 52.037 52.595 -0.558 RESID 20 (N): CB 36.306 36.306 40.918 -4.612 RESID 20 (N): H 8.724 8.724 8.493 0.231 RESID 21 (V): N 115.311 115.311 116.571 -1.260 RESID 21 (V): HA 4.884 4.884 4.777 0.107 RESID 21 (V): CA 57.501 57.501 59.236 -1.735 RESID 21 (V): CB 31.845 31.845 35.708 -3.862 RESID 21 (V): H 8.186 8.186 9.084 -0.898 RESID 22 (K): N 119.772 119.772 120.611 -0.839 RESID 22 (K): HA 5.002 5.002 4.761 0.241 RESID 22 (K): CA 51.533 51.533 55.855 -4.322 RESID 22 (K): CB 34.265 34.265 32.996 1.269 RESID 22 (K): H 9.331 9.331 8.198 1.133 RESID 23 (N): N 116.781 116.781 114.003 2.778 RESID 23 (N): HA 4.203 4.203 4.757 -0.554 RESID 23 (N): CA 50.933 50.933 52.747 -1.814 RESID 23 (N): CB 34.520 34.520 38.390 -3.870 RESID 23 (N): H 8.573 8.573 8.090 0.483 RESID 24 (I): N 118.303 118.303 120.965 -2.662 RESID 24 (I): HA 4.744 4.744 4.164 0.580 RESID 24 (I): CA 57.544 57.544 60.833 -3.289 RESID 24 (I): CB 36.236 36.236 37.018 -0.782 RESID 24 (I): H 8.329 8.329 8.285 0.044 RESID 25 (K): N 129.189 129.189 128.698 0.491 RESID 25 (K): HA 4.886 4.886 4.791 0.095 RESID 25 (K): CA 52.761 52.761 56.607 -3.846 RESID 25 (K): CB 31.647 31.647 33.207 -1.560 RESID 25 (K): H 9.102 9.102 8.299 0.803 RESID 26 (V): N 129.283 129.283 125.755 3.528 RESID 26 (V): HA 4.966 4.966 4.526 0.440 RESID 26 (V): CA 58.099 58.099 60.252 -2.153 RESID 26 (V): CB 31.370 31.370 36.331 -4.960 RESID 26 (V): H 9.057 9.057 8.592 0.465 RESID 27 (T): N 120.185 120.185 120.463 -0.278 RESID 27 (T): HA 5.542 5.542 5.081 0.461 RESID 27 (T): CA 56.977 56.977 62.296 -5.319 RESID 27 (T): CB 68.220 68.220 71.962 -3.742 RESID 27 (T): H 9.177 9.177 8.524 0.653 RESID 28 (W): N 123.046 123.046 123.178 -0.132 RESID 28 (W): HA 5.390 5.390 5.437 -0.047 RESID 28 (W): CA 53.617 53.617 55.780 -2.163 RESID 28 (W): CB 29.962 29.962 31.535 -1.573 RESID 28 (W): H 8.787 8.787 8.159 0.628 RESID 29 (N): N 116.792 116.792 117.586 -0.794 RESID 29 (N): HA 3.416 3.416 4.787 -1.371 RESID 29 (N): CA 51.265 51.265 52.690 -1.425 RESID 29 (N): CB 34.179 34.179 41.477 -7.298 RESID 29 (N): H 8.193 8.193 7.348 0.845 RESID 30 (D): N 118.710 118.710 120.631 -1.921 RESID 30 (D): HA 4.517 4.517 4.609 -0.092 RESID 30 (D): CA 51.462 51.462 54.157 -2.695 RESID 30 (D): CB 36.498 36.498 38.935 -2.437 RESID 30 (D): H 8.937 8.937 8.656 0.281 RESID 31 (G): N 106.542 106.542 109.917 -3.375 RESID 31 (G): CA 43.466 43.466 44.795 -1.329 RESID 31 (G): H 7.594 7.594 7.751 -0.157 RESID 32 (K): N 121.904 121.904 124.136 -2.232 RESID 32 (K): HA 3.889 3.889 4.118 -0.229 RESID 32 (K): CA 52.825 52.825 55.446 -2.621 RESID 32 (K): CB 28.130 28.130 31.699 -3.569 RESID 32 (K): H 7.510 7.510 7.991 -0.481 RESID 33 (E): N 119.124 119.124 124.331 -5.207 RESID 33 (E): HA 5.280 5.280 4.889 0.391 RESID 33 (E): CA 52.331 52.331 53.830 -1.499 RESID 33 (E): CB 31.709 31.709 32.437 -0.728 RESID 33 (E): H 7.843 7.843 8.006 -0.163 RESID 34 (Q): N 123.230 123.230 116.740 6.490 RESID 34 (Q): HA 4.423 4.423 4.774 -0.351 RESID 34 (Q): CA 52.297 52.297 54.640 -2.343 RESID 34 (Q): CB 30.242 30.242 33.839 -3.597 RESID 34 (Q): H 9.114 9.114 8.879 0.235 RESID 35 (T): N 119.194 119.194 114.012 5.182 RESID 35 (T): HA 5.241 5.241 5.202 0.039 RESID 35 (T): CA 58.075 58.075 58.861 -0.786 RESID 35 (T): CB 67.936 67.936 70.135 -2.199 RESID 35 (T): H 8.397 8.397 8.191 0.206 RESID 36 (V): N 126.317 126.317 120.502 5.815 RESID 36 (V): HA 4.166 4.166 4.531 -0.365 RESID 36 (V): CA 58.296 58.296 58.779 -0.482 RESID 36 (V): CB 31.785 31.785 34.226 -2.441 RESID 36 (V): H 8.976 8.976 8.208 0.768 RESID 37 (N): N 126.536 126.536 117.538 8.998 RESID 37 (N): HA 4.361 4.361 4.589 -0.228 RESID 37 (N): CA 55.094 55.094 55.210 -0.116 RESID 37 (N): CB 35.754 35.754 38.478 -2.724 RESID 37 (N): H 8.974 8.974 8.496 0.478 RESID 38 (T): N 112.460 112.460 114.950 -2.490 RESID 38 (T): HA 4.850 4.850 4.901 -0.051 RESID 38 (T): CA 58.536 58.536 61.337 -2.801 RESID 38 (T): CB 69.085 69.085 71.778 -2.693 RESID 38 (T): H 7.762 7.762 7.776 -0.014 RESID 39 (L): N 126.316 126.316 124.246 2.070 RESID 39 (L): HA 4.543 4.543 4.803 -0.260 RESID 39 (L): CA 51.785 51.785 53.093 -1.308 RESID 39 (L): CB 42.341 42.341 46.325 -3.984 RESID 39 (L): H 8.572 8.572 9.236 -0.664 RESID 40 (G): N 116.669 116.669 110.566 6.103 RESID 40 (G): CA 42.265 42.265 44.149 -1.884 RESID 40 (G): H 9.303 9.303 8.570 0.733 RESID 41 (S): N 113.384 113.384 116.480 -3.096 RESID 41 (S): HA 3.612 3.612 4.368 -0.756 RESID 41 (S): CA 56.211 56.211 58.967 -2.756 RESID 41 (S): CB 60.482 60.482 63.248 -2.766 RESID 41 (S): H 7.883 7.883 8.319 -0.436 RESID 42 (H): N 120.045 120.045 118.047 1.998 RESID 42 (H): HA 4.432 4.432 4.155 0.277 RESID 42 (H): CA 55.004 55.004 58.638 -3.634 RESID 42 (H): CB 23.445 23.445 29.270 -5.825 RESID 42 (H): H 7.882 7.882 8.845 -0.963 RESID 43 (D): N 119.308 119.308 120.037 -0.729 RESID 43 (D): HA 5.037 5.037 4.790 0.247 RESID 43 (D): CA 50.078 50.078 56.120 -6.042 RESID 43 (D): CB 40.709 40.709 42.154 -1.445 RESID 43 (D): H 7.906 7.906 7.689 0.217 RESID 44 (S): N 111.544 111.544 113.330 -1.786 RESID 44 (S): HA 5.617 5.617 5.219 0.398 RESID 44 (S): CA 53.597 53.597 56.828 -3.231 RESID 44 (S): CB 65.207 65.207 66.987 -1.780 RESID 44 (S): H 8.396 8.396 8.430 -0.034 RESID 45 (I): N 119.898 119.898 120.412 -0.514 RESID 45 (I): HA 4.510 4.510 4.648 -0.138 RESID 45 (I): CA 57.040 57.040 60.571 -3.531 RESID 45 (I): CB 39.246 39.246 41.937 -2.691 RESID 45 (I): H 8.726 8.726 8.992 -0.266 RESID 46 (D): N 123.866 123.866 124.627 -0.761 RESID 46 (D): HA 5.521 5.521 5.320 0.201 RESID 46 (D): CA 49.373 49.373 52.627 -3.254 RESID 46 (D): CB 40.812 40.812 43.694 -2.882 RESID 46 (D): H 7.891 7.891 8.315 -0.424 RESID 47 (F): N 116.649 116.649 115.854 0.795 RESID 47 (F): HA 4.773 4.773 4.782 -0.009 RESID 47 (F): CA 53.088 53.088 56.035 -2.946 RESID 47 (F): CB 37.740 37.740 40.337 -2.597 RESID 47 (F): H 8.654 8.654 7.699 0.955 RESID 48 (S): N 114.033 114.033 116.635 -2.602 RESID 48 (S): HA 4.729 4.729 4.363 0.366 RESID 48 (S): CA 49.403 49.403 59.278 -9.874 RESID 48 (S): CB 61.957 61.957 63.611 -1.654 RESID 48 (S): H 8.667 8.667 8.542 0.125 RESID 49 (S): N 119.169 119.169 117.532 1.637 RESID 49 (S): HA 4.357 4.357 4.711 -0.354 RESID 49 (S): CA 55.003 55.003 57.133 -2.130 RESID 49 (S): CB 61.708 61.708 64.593 -2.885 RESID 49 (S): H 8.644 8.644 8.000 0.644 RESID 50 (D): N 120.389 120.389 121.981 -1.592 RESID 50 (D): HA 4.445 4.445 4.787 -0.342 RESID 50 (D): CA 52.432 52.432 53.238 -0.806 RESID 50 (D): CB 38.122 38.122 40.160 -2.038 RESID 50 (D): H 8.743 8.743 9.255 -0.512 RESID 51 (A): N 120.149 120.149 123.541 -3.392 RESID 51 (A): HA 4.626 4.626 4.621 0.005 RESID 51 (A): CA 48.702 48.702 51.990 -3.288 RESID 51 (A): CB 19.196 19.196 21.022 -1.826 RESID 51 (A): H 8.178 8.178 7.445 0.733 RESID 52 (G): N 106.575 106.575 109.969 -3.394 RESID 52 (G): CA 42.867 42.867 46.945 -4.078 RESID 52 (G): H 8.465 8.465 8.940 -0.475 RESID 53 (S): N 111.247 111.247 112.329 -1.082 RESID 53 (S): HA 4.371 4.371 4.490 -0.119 RESID 53 (S): CA 55.270 55.270 56.692 -1.422 RESID 53 (S): CB 61.515 61.515 65.769 -4.254 RESID 53 (S): H 7.606 7.606 7.535 0.071 RESID 54 (V): N 124.481 124.481 119.516 4.965 RESID 54 (V): HA 4.306 4.306 4.136 0.170 RESID 54 (V): CA 59.775 59.775 61.152 -1.377 RESID 54 (V): CB 29.693 29.693 34.909 -5.216 RESID 54 (V): H 8.587 8.587 8.522 0.065 RESID 55 (Y): N 122.616 122.616 116.985 5.631 RESID 55 (Y): HA 5.181 5.181 5.213 -0.032 RESID 55 (Y): CA 53.682 53.682 55.272 -1.590 RESID 55 (Y): CB 36.877 36.877 40.285 -3.408 RESID 55 (Y): H 8.586 8.586 8.414 0.172 RESID 56 (K): N 121.197 121.197 118.844 2.353 RESID 56 (K): HA 4.756 4.756 4.952 -0.196 RESID 56 (K): CA 53.406 53.406 55.738 -2.332 RESID 56 (K): CB 32.473 32.473 36.343 -3.870 RESID 56 (K): H 7.276 7.276 7.610 -0.334 RESID 57 (M): N 122.040 122.040 120.714 1.326 RESID 57 (M): HA 5.440 5.440 5.299 0.141 RESID 57 (M): CA 52.893 52.893 55.433 -2.540 RESID 57 (M): CB 35.646 35.646 37.626 -1.980 RESID 57 (M): H 8.637 8.637 8.770 -0.133 RESID 58 (D): N 125.086 125.086 125.868 -0.782 RESID 58 (D): HA 5.740 5.740 5.143 0.597 RESID 58 (D): CA 50.784 50.784 53.722 -2.938 RESID 58 (D): CB 42.339 42.339 42.174 0.165 RESID 58 (D): H 9.367 9.367 8.575 0.792 RESID 59 (V): N 120.817 120.817 122.534 -1.717 RESID 59 (V): HA 5.058 5.058 4.618 0.440 RESID 59 (V): CA 58.103 58.103 61.963 -3.860 RESID 59 (V): CB 33.782 33.782 33.727 0.055 RESID 59 (V): H 8.890 8.890 8.292 0.598 RESID 60 (T): N 120.028 120.028 121.319 -1.291 RESID 60 (T): HA 5.125 5.125 5.027 0.098 RESID 60 (T): CA 56.923 56.923 60.853 -3.930 RESID 60 (T): CB 68.946 68.946 69.970 -1.024 RESID 60 (T): H 8.578 8.578 8.945 -0.367 RESID 61 (G): N 108.812 108.812 113.609 -4.797 RESID 61 (G): CA 43.194 43.194 43.715 -0.521 RESID 61 (G): H 7.330 7.330 8.545 -1.215 RESID 62 (T): N 111.342 111.342 113.337 -1.995 RESID 62 (T): HA 5.333 5.333 5.175 0.158 RESID 62 (T): CA 57.514 57.514 60.829 -3.315 RESID 62 (T): CB 69.348 69.348 72.708 -3.360 RESID 62 (T): H 8.013 8.013 7.760 0.253 RESID 63 (T): N 115.003 115.003 115.197 -0.194 RESID 63 (T): HA 4.751 4.751 4.010 0.741 RESID 63 (T): CA 58.700 58.700 60.882 -2.182 RESID 63 (T): CB 68.654 68.654 69.352 -0.698 RESID 63 (T): H 9.432 9.432 8.838 0.594 RESID 64 (Q): N 120.671 120.671 120.546 0.125 RESID 64 (Q): HA 3.842 3.842 4.066 -0.224 RESID 64 (Q): CA 56.272 56.272 58.607 -2.335 RESID 64 (Q): CB 26.086 26.086 27.976 -1.890 RESID 64 (Q): H 8.037 8.037 8.650 -0.613 RESID 65 (S): N 110.096 110.096 113.167 -3.071 RESID 65 (S): HA 4.351 4.351 4.542 -0.191 RESID 65 (S): CA 55.577 55.577 57.357 -1.780 RESID 65 (S): CB 60.350 60.350 63.691 -3.341 RESID 65 (S): H 7.670 7.670 7.540 0.130 RESID 66 (G): N 109.466 109.466 109.690 -0.224 RESID 66 (G): CA 42.650 42.650 45.229 -2.579 RESID 66 (G): H 7.810 7.810 7.781 0.029 RESID 67 (E): N 121.149 121.149 121.748 -0.599 RESID 67 (E): HA 4.303 4.303 4.280 0.023 RESID 67 (E): CA 53.919 53.919 56.347 -2.428 RESID 67 (E): CB 27.030 27.030 30.300 -3.270 RESID 67 (E): H 7.518 7.518 8.152 -0.634 RESID 68 (K): N 124.553 124.553 126.338 -1.785 RESID 68 (K): HA 4.886 4.886 4.552 0.334 RESID 68 (K): CA 53.002 53.002 56.534 -3.532 RESID 68 (K): CB 31.499 31.499 33.918 -2.419 RESID 68 (K): H 8.631 8.631 8.504 0.127 RESID 69 (F): N 119.363 119.363 119.814 -0.451 RESID 69 (F): HA 5.162 5.162 5.073 0.089 RESID 69 (F): CA 52.610 52.610 55.357 -2.747 RESID 69 (F): CB 39.531 39.531 41.404 -1.873 RESID 69 (F): H 8.180 8.180 8.519 -0.339 RESID 70 (T): N 113.468 113.468 112.054 1.414 RESID 70 (T): HA 5.331 5.331 4.683 0.648 RESID 70 (T): CA 57.694 57.694 60.303 -2.609 RESID 70 (T): CB 69.969 69.969 72.281 -2.312 RESID 70 (T): H 8.623 8.623 8.530 0.093 RESID 71 (G): N 110.469 110.469 108.825 1.644 RESID 71 (G): CA 42.758 42.758 44.788 -2.030 RESID 71 (G): H 8.955 8.955 8.065 0.890 RESID 72 (H): N 121.565 121.565 124.087 -2.522 RESID 72 (H): HA 5.286 5.286 4.969 0.317 RESID 72 (H): CA 51.920 51.920 56.097 -4.177 RESID 72 (H): CB 28.409 28.409 29.209 -0.800 RESID 72 (H): H 8.162 8.162 8.204 -0.042 RESID 73 (F): N 122.114 122.114 125.070 -2.956 RESID 73 (F): HA 4.994 4.994 4.940 0.054 RESID 73 (F): CA 54.002 54.002 57.051 -3.049 RESID 73 (F): CB 40.278 40.278 43.648 -3.370 RESID 73 (F): H 9.117 9.117 8.973 0.144 RESID 74 (K): N 122.834 122.834 119.342 3.492 RESID 74 (K): HA 4.876 4.876 4.923 -0.047 RESID 74 (K): CA 52.801 52.801 55.575 -2.774 RESID 74 (K): CB 32.741 32.741 36.471 -3.730 RESID 74 (K): H 8.889 8.889 8.571 0.318 RESID 75 (G): N 109.821 109.821 108.945 0.876 RESID 75 (G): CA 44.235 44.235 45.949 -1.714 RESID 75 (G): H 8.418 8.418 8.355 0.063 RESID 76 (L): N 119.557 119.557 119.775 -0.218 RESID 76 (L): HA 4.340 4.340 4.611 -0.271 RESID 76 (L): CA 52.374 52.374 54.361 -1.988 RESID 76 (L): CB 39.659 39.659 42.998 -3.339 RESID 76 (L): H 7.893 7.893 7.753 0.141 RESID 77 (V): N 118.411 118.411 117.509 0.902 RESID 77 (V): HA 4.393 4.393 4.560 -0.167 RESID 77 (V): CA 58.445 58.445 61.139 -2.694 RESID 77 (V): CB 32.212 32.212 34.850 -2.638 RESID 77 (V): H 8.583 8.583 7.932 0.651 RESID 78 (G): N 111.284 111.284 109.623 1.661 RESID 78 (G): CA 41.998 41.998 44.224 -2.226 RESID 78 (G): H 8.218 8.218 8.159 0.059 RESID 79 (K): N 120.895 120.895 120.643 0.252 RESID 79 (K): HA 4.277 4.277 4.310 -0.033 RESID 79 (K): CA 54.451 54.451 56.296 -1.845 RESID 79 (K): CB 30.277 30.277 32.631 -2.354 RESID 79 (K): H 8.347 8.347 8.370 -0.023 RESID 80 (D): N 119.681 119.681 116.068 3.613 RESID 80 (D): HA 4.807 4.807 5.185 -0.378 RESID 80 (D): CA 51.234 51.234 52.204 -0.970 RESID 80 (D): CB 39.024 39.024 44.055 -5.031 RESID 80 (D): H 7.993 7.993 7.405 0.588 RESID 81 (T): N 118.659 118.659 115.381 3.278 RESID 81 (T): HA 4.076 4.076 4.483 -0.407 RESID 81 (T): CA 60.371 60.371 61.958 -1.587 RESID 81 (T): CB 67.694 67.694 70.085 -2.391 RESID 81 (T): H 8.002 8.002 8.278 -0.276 RESID 82 (R): N 127.944 127.944 125.669 2.275 RESID 82 (R): HA 4.597 4.597 5.158 -0.561 RESID 82 (R): CA 52.171 52.171 54.837 -2.666 RESID 82 (R): CB 29.608 29.608 31.977 -2.369 RESID 82 (R): H 8.183 8.183 8.344 -0.161 RESID 83 (V): N 121.617 121.617 119.924 1.693 RESID 83 (V): HA 4.064 4.064 4.090 -0.026 RESID 83 (V): CA 57.675 57.675 61.189 -3.514 RESID 83 (V): CB 30.315 30.315 34.154 -3.838 RESID 83 (V): H 8.639 8.639 8.159 0.480 RESID 84 (F): N 124.702 124.702 126.654 -1.952 RESID 84 (F): HA 4.967 4.967 4.797 0.170 RESID 84 (F): CA 53.799 53.799 54.684 -0.884 RESID 84 (F): CB 38.688 38.688 38.080 0.608 RESID 84 (F): H 9.198 9.198 9.012 0.186 RESID 85 (I): N 123.027 123.027 125.389 -2.362 RESID 85 (I): HA 4.447 4.447 4.004 0.443 RESID 85 (I): CA 57.913 57.913 62.421 -4.508 RESID 85 (I): CB 35.870 35.870 36.737 -0.867 RESID 85 (I): H 8.650 8.650 7.918 0.732 RESID 86 (E): N 124.137 124.137 124.308 -0.171 RESID 86 (E): HA 4.575 4.575 4.759 -0.184 RESID 86 (E): CA 51.531 51.531 54.641 -3.110 RESID 86 (E): CB 31.527 31.527 33.016 -1.489 RESID 86 (E): H 8.754 8.754 7.846 0.908 RESID 87 (L): N 120.087 120.087 118.745 1.342 RESID 87 (L): HA 4.861 4.861 5.304 -0.443 RESID 87 (L): CA 51.130 51.130 52.734 -1.605 RESID 87 (L): CB 41.260 41.260 42.665 -1.405 RESID 87 (L): H 8.394 8.394 8.500 -0.106 RESID 88 (D): N 123.072 123.072 119.670 3.402 RESID 88 (D): HA 4.659 4.659 4.818 -0.159 RESID 88 (D): CA 49.219 49.219 52.961 -3.742 RESID 88 (D): CB 39.107 39.107 43.809 -4.702 RESID 88 (D): H 8.770 8.770 8.144 0.626 RESID 89 (E): N 117.437 117.437 119.436 -1.999 RESID 89 (E): HA 4.076 4.076 3.970 0.106 RESID 89 (E): CA 55.988 55.988 58.953 -2.966 RESID 89 (E): CB 26.162 26.162 28.941 -2.779 RESID 89 (E): H 9.033 9.033 8.816 0.217 RESID 90 (N): N 118.824 118.824 118.544 0.280 RESID 90 (N): HA 4.786 4.786 4.877 -0.091 RESID 90 (N): CA 50.170 50.170 52.856 -2.686 RESID 90 (N): CB 36.696 36.696 39.864 -3.168 RESID 90 (N): H 8.351 8.351 8.307 0.044 RESID 91 (A): N 118.167 118.167 121.935 -3.768 RESID 91 (A): HA 3.752 3.752 4.083 -0.331 RESID 91 (A): CA 51.255 51.255 53.167 -1.912 RESID 91 (A): CB 13.918 13.918 17.790 -3.872 RESID 91 (A): H 8.284 8.284 8.243 0.041 RESID 92 (D): N 118.574 118.574 119.531 -0.957 RESID 92 (D): HA 4.932 4.932 4.750 0.182 RESID 92 (D): CA 50.816 50.816 54.282 -3.466 RESID 92 (D): CB 39.170 39.170 41.638 -2.468 RESID 92 (D): H 8.215 8.215 7.739 0.476 RESID 93 (V): N 121.604 121.604 123.913 -2.309 RESID 93 (V): HA 4.069 4.069 3.995 0.074 RESID 93 (V): CA 60.454 60.454 62.623 -2.169 RESID 93 (V): CB 28.988 28.988 30.166 -1.178 RESID 93 (V): H 8.440 8.440 8.537 -0.097 RESID 94 (Q): N 125.344 125.344 125.428 -0.084 RESID 94 (Q): HA 4.761 4.761 4.781 -0.020 RESID 94 (Q): CA 50.314 50.314 54.137 -3.823 RESID 94 (Q): CB 29.399 29.399 30.981 -1.582 RESID 94 (Q): H 8.958 8.958 7.777 1.181 RESID 95 (V): N 119.370 119.370 117.896 1.474 RESID 95 (V): HA 5.061 5.061 4.793 0.268 RESID 95 (V): CA 57.280 57.280 61.812 -4.532 RESID 95 (V): CB 30.926 30.926 35.389 -4.463 RESID 95 (V): H 8.420 8.420 8.392 0.028 RESID 96 (F): N 126.219 126.219 126.363 -0.144 RESID 96 (F): HA 5.032 5.032 5.181 -0.149 RESID 96 (F): CA 53.890 53.890 56.388 -2.498 RESID 96 (F): CB 40.503 40.503 44.235 -3.732 RESID 96 (F): H 9.314 9.314 9.180 0.134 RESID 97 (I): N 123.424 123.424 116.039 7.385 RESID 97 (I): HA 4.814 4.814 4.121 0.693 RESID 97 (I): CA 55.066 55.066 56.995 -1.929 RESID 97 (I): CB 37.277 37.277 40.684 -3.407 RESID 97 (I): H 7.613 7.613 6.808 0.805 RESID 98 (P): HA 4.270 4.270 4.405 -0.135 RESID 98 (P): CA 59.998 59.998 62.813 -2.815 RESID 98 (P): CB 29.657 29.657 31.472 -1.815 RESID 99 (Q): N 121.028 121.028 122.448 -1.420 RESID 99 (Q): HA 4.455 4.455 4.521 -0.066 RESID 99 (Q): CA 52.620 52.620 54.380 -1.760 RESID 99 (Q): CB 28.443 28.443 31.787 -3.344 RESID 99 (Q): H 8.507 8.507 8.015 0.492 RESID 100 (G): N 110.029 110.029 108.990 1.039 RESID 100 (G): CA 42.628 42.628 45.931 -3.303 RESID 100 (G): H 8.356 8.356 8.444 -0.088 RESID 101 (E): N 120.385 120.385 123.187 -2.802 RESID 101 (E): HA 4.291 4.291 4.219 0.072 RESID 101 (E): CA 53.751 53.751 56.515 -2.764 RESID 101 (E): CB 27.830 27.830 27.432 0.398 RESID 101 (E): H 8.378 8.378 8.646 -0.268 RESID 102 (I): N 120.838 120.838 117.510 3.328 RESID 102 (I): HA 4.166 4.166 4.469 -0.303 RESID 102 (I): CA 58.368 58.368 60.523 -2.155 RESID 102 (I): CB 36.713 36.713 38.153 -1.440 RESID 102 (I): H 8.168 8.168 7.855 0.313 N HA C CA CB H RESID 3 (Q): -2.320 0.185 ----- ----- -2.648 0.047 RESID 4 (D): 2.962 -0.254 ----- -2.486 -1.774 0.127 RESID 5 (G): -0.411 ----- ----- -1.699 ----- 0.111 RESID 6 (K): -0.059 -0.215 ----- -3.081 -1.804 -0.332 RESID 7 (E): 1.888 -0.320 ----- -2.443 -3.138 0.020 RESID 8 (T): 2.091 -0.041 ----- -2.718 -1.825 0.090 RESID 9 (T): 4.785 -0.185 ----- -1.704 -3.829 0.185 RESID 10 (T): 1.059 -0.149 ----- -2.152 -3.189 0.244 RESID 11 (I): 4.094 -0.635 ----- -1.867 -3.745 0.012 RESID 12 (R): 2.325 0.235 ----- -3.881 -2.791 -0.096 RESID 13 (L): 0.500 0.424 ----- -4.115 -1.062 -0.140 RESID 14 (I): 1.779 -0.368 ----- -2.026 -2.546 0.264 RESID 15 (N): 2.149 -0.107 ----- -2.952 -4.661 -0.720 RESID 16 (Q): 3.918 1.264 ----- -3.514 0.595 1.128 RESID 17 (T): -0.022 0.238 ----- -0.900 -2.495 -0.165 RESID 18 (Y): -5.380 0.094 ----- -4.455 -3.200 -0.502 RESID 19 (F): 3.363 0.133 ----- -2.558 -1.490 1.729 RESID 20 (N): 0.054 -0.630 ----- -0.558 -4.612 0.231 RESID 21 (V): -1.260 0.107 ----- -1.735 -3.862 -0.898 RESID 22 (K): -0.839 0.241 ----- -4.322 1.269 1.133 RESID 23 (N): 2.778 -0.554 ----- -1.814 -3.870 0.483 RESID 24 (I): -2.662 0.580 ----- -3.289 -0.782 0.044 RESID 25 (K): 0.491 0.095 ----- -3.846 -1.560 0.803 RESID 26 (V): 3.528 0.440 ----- -2.153 -4.960 0.465 RESID 27 (T): -0.278 0.461 ----- -5.319 -3.742 0.653 RESID 28 (W): -0.132 -0.047 ----- -2.163 -1.573 0.628 RESID 29 (N): -0.794 -1.371 ----- -1.425 -7.298 0.845 RESID 30 (D): -1.921 -0.092 ----- -2.695 -2.437 0.281 RESID 31 (G): -3.375 ----- ----- -1.329 ----- -0.157 RESID 32 (K): -2.232 -0.229 ----- -2.621 -3.569 -0.481 RESID 33 (E): -5.207 0.391 ----- -1.499 -0.728 -0.163 RESID 34 (Q): 6.490 -0.351 ----- -2.343 -3.597 0.235 RESID 35 (T): 5.182 0.039 ----- -0.786 -2.199 0.206 RESID 36 (V): 5.815 -0.365 ----- -0.482 -2.441 0.768 RESID 37 (N): 8.998 -0.228 ----- -0.116 -2.724 0.478 RESID 38 (T): -2.490 -0.051 ----- -2.801 -2.693 -0.014 RESID 39 (L): 2.070 -0.260 ----- -1.308 -3.984 -0.664 RESID 40 (G): 6.103 ----- ----- -1.884 ----- 0.733 RESID 41 (S): -3.096 -0.756 ----- -2.756 -2.766 -0.436 RESID 42 (H): 1.998 0.277 ----- -3.634 -5.825 -0.963 RESID 43 (D): -0.729 0.247 ----- -6.042 -1.445 0.217 RESID 44 (S): -1.786 0.398 ----- -3.231 -1.780 -0.034 RESID 45 (I): -0.514 -0.138 ----- -3.531 -2.691 -0.266 RESID 46 (D): -0.761 0.201 ----- -3.254 -2.882 -0.424 RESID 47 (F): 0.795 -0.009 ----- -2.946 -2.597 0.955 RESID 48 (S): -2.602 0.366 ----- -9.874 -1.654 0.125 RESID 49 (S): 1.637 -0.354 ----- -2.130 -2.885 0.644 RESID 50 (D): -1.592 -0.342 ----- -0.806 -2.038 -0.512 RESID 51 (A): -3.392 0.005 ----- -3.288 -1.826 0.733 RESID 52 (G): -3.394 ----- ----- -4.078 ----- -0.475 RESID 53 (S): -1.082 -0.119 ----- -1.422 -4.254 0.071 RESID 54 (V): 4.965 0.170 ----- -1.377 -5.216 0.065 RESID 55 (Y): 5.631 -0.032 ----- -1.590 -3.408 0.172 RESID 56 (K): 2.353 -0.196 ----- -2.332 -3.870 -0.334 RESID 57 (M): 1.326 0.141 ----- -2.540 -1.980 -0.133 RESID 58 (D): -0.782 0.597 ----- -2.938 0.165 0.792 RESID 59 (V): -1.717 0.440 ----- -3.860 0.055 0.598 RESID 60 (T): -1.291 0.098 ----- -3.930 -1.024 -0.367 RESID 61 (G): -4.797 ----- ----- -0.521 ----- -1.215 RESID 62 (T): -1.995 0.158 ----- -3.315 -3.360 0.253 RESID 63 (T): -0.194 0.741 ----- -2.182 -0.698 0.594 RESID 64 (Q): 0.125 -0.224 ----- -2.335 -1.890 -0.613 RESID 65 (S): -3.071 -0.191 ----- -1.780 -3.341 0.130 RESID 66 (G): -0.224 ----- ----- -2.579 ----- 0.029 RESID 67 (E): -0.599 0.023 ----- -2.428 -3.270 -0.634 RESID 68 (K): -1.785 0.334 ----- -3.532 -2.419 0.127 RESID 69 (F): -0.451 0.089 ----- -2.747 -1.873 -0.339 RESID 70 (T): 1.414 0.648 ----- -2.609 -2.312 0.093 RESID 71 (G): 1.644 ----- ----- -2.030 ----- 0.890 RESID 72 (H): -2.522 0.317 ----- -4.177 -0.800 -0.042 RESID 73 (F): -2.956 0.054 ----- -3.049 -3.370 0.144 RESID 74 (K): 3.492 -0.047 ----- -2.774 -3.730 0.318 RESID 75 (G): 0.876 ----- ----- -1.714 ----- 0.063 RESID 76 (L): -0.218 -0.271 ----- -1.988 -3.339 0.141 RESID 77 (V): 0.902 -0.167 ----- -2.694 -2.638 0.651 RESID 78 (G): 1.661 ----- ----- -2.226 ----- 0.059 RESID 79 (K): 0.252 -0.033 ----- -1.845 -2.354 -0.023 RESID 80 (D): 3.613 -0.378 ----- -0.970 -5.031 0.588 RESID 81 (T): 3.278 -0.407 ----- -1.587 -2.391 -0.276 RESID 82 (R): 2.275 -0.561 ----- -2.666 -2.369 -0.161 RESID 83 (V): 1.693 -0.026 ----- -3.514 -3.838 0.480 RESID 84 (F): -1.952 0.170 ----- -0.884 0.608 0.186 RESID 85 (I): -2.362 0.443 ----- -4.508 -0.867 0.732 RESID 86 (E): -0.171 -0.184 ----- -3.110 -1.489 0.908 RESID 87 (L): 1.342 -0.443 ----- -1.605 -1.405 -0.106 RESID 88 (D): 3.402 -0.159 ----- -3.742 -4.702 0.626 RESID 89 (E): -1.999 0.106 ----- -2.966 -2.779 0.217 RESID 90 (N): 0.280 -0.091 ----- -2.686 -3.168 0.044 RESID 91 (A): -3.768 -0.331 ----- -1.912 -3.872 0.041 RESID 92 (D): -0.957 0.182 ----- -3.466 -2.468 0.476 RESID 93 (V): -2.309 0.074 ----- -2.169 -1.178 -0.097 RESID 94 (Q): -0.084 -0.020 ----- -3.823 -1.582 1.181 RESID 95 (V): 1.474 0.268 ----- -4.532 -4.463 0.028 RESID 96 (F): -0.144 -0.149 ----- -2.498 -3.732 0.134 RESID 97 (I): 7.385 0.693 ----- -1.929 -3.407 0.805 RESID 98 (P): ----- -0.135 ----- -2.815 -1.815 ----- RESID 99 (Q): -1.420 -0.066 ----- -1.760 -3.344 0.492 RESID 100 (G): 1.039 ----- ----- -3.303 ----- -0.088 RESID 101 (E): -2.802 0.072 ----- -2.764 0.398 -0.268 RESID 102 (I): 3.328 -0.303 ----- -2.155 -1.440 0.313 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 99 Average Difference: -0.421 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 91 Average Difference: 0.009 +/- 0.371 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: 2.923 ppm Count: 100 Average Difference: 2.616 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 2.967 ppm Count: 91 Average Difference: 2.584 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 99 Average Difference: -0.151 +/- 0.502 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.573 -0.342 RESID 2 (A): CA 50.533 50.533 51.478 -0.945 RESID 2 (A): CB 16.644 16.644 20.822 -4.178 RESID 3 (Q): N 118.180 118.180 118.979 -0.799 RESID 3 (Q): HA 4.268 4.268 4.190 0.078 RESID 3 (Q): CB 26.439 26.439 29.360 -2.921 RESID 3 (Q): H 8.579 8.579 8.293 0.286 RESID 4 (D): N 120.328 120.328 116.758 3.570 RESID 4 (D): HA 4.497 4.497 4.726 -0.229 RESID 4 (D): CA 51.765 51.765 54.354 -2.589 RESID 4 (D): CB 38.522 38.522 41.267 -2.745 RESID 4 (D): H 8.061 8.061 8.072 -0.011 RESID 5 (G): N 109.114 109.114 108.878 0.236 RESID 5 (G): CA 43.030 43.030 44.582 -1.552 RESID 5 (G): H 8.322 8.322 8.465 -0.143 RESID 6 (K): N 120.397 120.397 122.692 -2.295 RESID 6 (K): HA 4.297 4.297 4.125 0.172 RESID 6 (K): CA 53.319 53.319 56.892 -3.574 RESID 6 (K): CB 30.441 30.441 31.348 -0.907 RESID 6 (K): H 8.030 8.030 7.922 0.108 RESID 7 (E): N 122.113 122.113 117.948 4.165 RESID 7 (E): HA 4.295 4.295 4.496 -0.201 RESID 7 (E): CA 53.287 53.287 56.326 -3.039 RESID 7 (E): CB 27.757 27.757 30.439 -2.682 RESID 7 (E): H 8.464 8.464 7.974 0.490 RESID 8 (T): N 114.459 114.459 112.011 2.448 RESID 8 (T): HA 4.543 4.543 4.901 -0.358 RESID 8 (T): CA 57.966 57.966 60.220 -2.254 RESID 8 (T): CB 68.123 68.123 71.251 -3.128 RESID 8 (T): H 7.984 7.984 7.655 0.329 RESID 9 (T): N 116.229 116.229 116.938 -0.709 RESID 9 (T): HA 4.584 4.584 4.452 0.132 RESID 9 (T): CA 58.575 58.575 61.258 -2.683 RESID 9 (T): CB 67.866 67.866 69.784 -1.918 RESID 9 (T): H 8.140 8.140 8.299 -0.159 RESID 10 (T): N 118.509 118.509 116.215 2.294 RESID 10 (T): HA 4.563 4.563 4.594 -0.031 RESID 10 (T): CA 59.364 59.364 61.932 -2.568 RESID 10 (T): CB 68.411 68.411 71.523 -3.112 RESID 10 (T): H 8.544 8.544 8.329 0.215 RESID 11 (I): N 126.772 126.772 124.625 2.147 RESID 11 (I): HA 4.025 4.025 4.593 -0.568 RESID 11 (I): CA 57.323 57.323 59.306 -1.983 RESID 11 (I): CB 36.340 36.340 40.353 -4.013 RESID 11 (I): H 8.595 8.595 8.790 -0.195 RESID 12 (R): N 125.922 125.922 124.078 1.844 RESID 12 (R): HA 4.993 4.993 4.966 0.027 RESID 12 (R): CA 50.890 50.890 54.380 -3.490 RESID 12 (R): CB 30.964 30.964 34.338 -3.374 RESID 12 (R): H 8.031 8.031 8.004 0.027 RESID 13 (L): N 126.771 126.771 126.048 0.723 RESID 13 (L): HA 4.943 4.943 4.688 0.255 RESID 13 (L): CA 50.626 50.626 54.118 -3.492 RESID 13 (L): CB 42.033 42.033 44.408 -2.375 RESID 13 (L): H 8.828 8.828 8.921 -0.093 RESID 14 (I): N 123.438 123.438 121.514 1.924 RESID 14 (I): HA 4.177 4.177 4.693 -0.516 RESID 14 (I): CA 58.514 58.514 60.377 -1.863 RESID 14 (I): CB 38.667 38.667 41.463 -2.796 RESID 14 (I): H 8.847 8.847 8.261 0.586 RESID 15 (N): N 123.130 123.130 121.783 1.347 RESID 15 (N): HA 4.880 4.880 4.952 -0.072 RESID 15 (N): CA 48.668 48.668 51.435 -2.767 RESID 15 (N): CB 34.821 34.821 38.833 -4.012 RESID 15 (N): H 8.446 8.446 9.040 -0.594 RESID 16 (Q): N 125.061 125.061 121.454 3.607 RESID 16 (Q): HA 4.531 4.531 3.066 1.466 RESID 16 (Q): CA 52.160 52.160 55.527 -3.367 RESID 16 (Q): CB 26.904 26.904 26.402 0.502 RESID 16 (Q): H 9.063 9.063 8.115 0.948 RESID 17 (T): N 110.936 110.936 110.998 -0.062 RESID 17 (T): HA 4.415 4.415 4.463 -0.048 RESID 17 (T): CA 58.240 58.240 59.287 -1.047 RESID 17 (T): CB 67.913 67.913 70.732 -2.819 RESID 17 (T): H 7.765 7.765 7.930 -0.165 RESID 18 (Y): N 112.380 112.380 117.428 -5.048 RESID 18 (Y): HA 4.355 4.355 4.518 -0.163 RESID 18 (Y): CA 54.029 54.029 55.341 -1.312 RESID 18 (Y): CB 34.567 34.567 37.369 -2.802 RESID 18 (Y): H 6.950 6.950 8.614 -1.664 RESID 19 (F): N 119.710 119.710 116.376 3.334 RESID 19 (F): HA 4.996 4.996 4.892 0.104 RESID 19 (F): CA 52.010 52.010 54.834 -2.824 RESID 19 (F): CB 38.471 38.471 40.072 -1.601 RESID 19 (F): H 8.014 8.014 6.598 1.416 RESID 20 (N): N 117.921 117.921 117.259 0.662 RESID 20 (N): HA 4.689 4.689 5.409 -0.720 RESID 20 (N): CA 52.037 52.037 51.905 0.132 RESID 20 (N): CB 36.306 36.306 41.925 -5.619 RESID 20 (N): H 8.724 8.724 8.489 0.235 RESID 21 (V): N 115.311 115.311 116.159 -0.848 RESID 21 (V): HA 4.884 4.884 4.869 0.015 RESID 21 (V): CA 57.501 57.501 59.958 -2.457 RESID 21 (V): CB 31.845 31.845 35.531 -3.686 RESID 21 (V): H 8.186 8.186 8.946 -0.760 RESID 22 (K): N 119.772 119.772 121.243 -1.471 RESID 22 (K): HA 5.002 5.002 4.798 0.204 RESID 22 (K): CA 51.533 51.533 55.742 -4.209 RESID 22 (K): CB 34.265 34.265 33.416 0.848 RESID 22 (K): H 9.331 9.331 8.227 1.104 RESID 23 (N): N 116.781 116.781 114.519 2.262 RESID 23 (N): HA 4.203 4.203 4.770 -0.567 RESID 23 (N): CA 50.933 50.933 53.106 -2.173 RESID 23 (N): CB 34.520 34.520 38.687 -4.167 RESID 23 (N): H 8.573 8.573 8.064 0.509 RESID 24 (I): N 118.303 118.303 122.578 -4.275 RESID 24 (I): HA 4.744 4.744 4.443 0.301 RESID 24 (I): CA 57.544 57.544 60.426 -2.882 RESID 24 (I): CB 36.236 36.236 38.255 -2.019 RESID 24 (I): H 8.329 8.329 7.735 0.594 RESID 25 (K): N 129.189 129.189 127.593 1.596 RESID 25 (K): HA 4.886 4.886 4.689 0.197 RESID 25 (K): CA 52.761 52.761 56.820 -4.059 RESID 25 (K): CB 31.647 31.647 33.567 -1.920 RESID 25 (K): H 9.102 9.102 8.095 1.007 RESID 26 (V): N 129.283 129.283 123.294 5.989 RESID 26 (V): HA 4.966 4.966 4.585 0.381 RESID 26 (V): CA 58.099 58.099 60.991 -2.892 RESID 26 (V): CB 31.370 31.370 35.472 -4.102 RESID 26 (V): H 9.057 9.057 8.855 0.202 RESID 27 (T): N 120.185 120.185 120.860 -0.675 RESID 27 (T): HA 5.542 5.542 5.077 0.465 RESID 27 (T): CA 56.977 56.977 61.458 -4.481 RESID 27 (T): CB 68.220 68.220 71.673 -3.453 RESID 27 (T): H 9.177 9.177 8.627 0.550 RESID 28 (W): N 123.046 123.046 121.016 2.030 RESID 28 (W): HA 5.390 5.390 5.323 0.067 RESID 28 (W): CA 53.617 53.617 56.249 -2.632 RESID 28 (W): CB 29.962 29.962 30.571 -0.609 RESID 28 (W): H 8.787 8.787 8.060 0.727 RESID 29 (N): N 116.792 116.792 117.775 -0.983 RESID 29 (N): HA 3.416 3.416 4.741 -1.325 RESID 29 (N): CA 51.265 51.265 52.487 -1.222 RESID 29 (N): CB 34.179 34.179 41.634 -7.455 RESID 29 (N): H 8.193 8.193 7.368 0.825 RESID 30 (D): N 118.710 118.710 120.874 -2.164 RESID 30 (D): HA 4.517 4.517 4.674 -0.157 RESID 30 (D): CA 51.462 51.462 55.003 -3.541 RESID 30 (D): CB 36.498 36.498 40.441 -3.943 RESID 30 (D): H 8.937 8.937 8.562 0.375 RESID 31 (G): N 106.542 106.542 110.493 -3.951 RESID 31 (G): CA 43.466 43.466 45.064 -1.598 RESID 31 (G): H 7.594 7.594 8.068 -0.474 RESID 32 (K): N 121.904 121.904 118.868 3.036 RESID 32 (K): HA 3.889 3.889 4.301 -0.412 RESID 32 (K): CA 52.825 52.825 54.963 -2.138 RESID 32 (K): CB 28.130 28.130 34.624 -6.494 RESID 32 (K): H 7.510 7.510 8.030 -0.520 RESID 33 (E): N 119.124 119.124 121.525 -2.401 RESID 33 (E): HA 5.280 5.280 4.873 0.407 RESID 33 (E): CA 52.331 52.331 54.323 -1.992 RESID 33 (E): CB 31.709 31.709 33.300 -1.591 RESID 33 (E): H 7.843 7.843 7.897 -0.054 RESID 34 (Q): N 123.230 123.230 119.392 3.838 RESID 34 (Q): HA 4.423 4.423 4.901 -0.478 RESID 34 (Q): CA 52.297 52.297 54.550 -2.253 RESID 34 (Q): CB 30.242 30.242 32.050 -1.808 RESID 34 (Q): H 9.114 9.114 9.148 -0.034 RESID 35 (T): N 119.194 119.194 112.842 6.352 RESID 35 (T): HA 5.241 5.241 5.070 0.171 RESID 35 (T): CA 58.075 58.075 59.616 -1.541 RESID 35 (T): CB 67.936 67.936 70.971 -3.035 RESID 35 (T): H 8.397 8.397 8.046 0.351 RESID 36 (V): N 126.317 126.317 124.125 2.192 RESID 36 (V): HA 4.166 4.166 4.064 0.102 RESID 36 (V): CA 58.296 58.296 61.473 -3.177 RESID 36 (V): CB 31.785 31.785 32.875 -1.090 RESID 36 (V): H 8.976 8.976 8.579 0.397 RESID 37 (N): N 126.536 126.536 125.415 1.121 RESID 37 (N): HA 4.361 4.361 4.454 -0.093 RESID 37 (N): CA 55.094 55.094 55.924 -0.830 RESID 37 (N): CB 35.754 35.754 38.503 -2.749 RESID 37 (N): H 8.974 8.974 8.856 0.118 RESID 38 (T): N 112.460 112.460 112.396 0.064 RESID 38 (T): HA 4.850 4.850 4.758 0.092 RESID 38 (T): CA 58.536 58.536 62.212 -3.676 RESID 38 (T): CB 69.085 69.085 71.426 -2.341 RESID 38 (T): H 7.762 7.762 7.686 0.076 RESID 39 (L): N 126.316 126.316 127.098 -0.782 RESID 39 (L): HA 4.543 4.543 4.725 -0.182 RESID 39 (L): CA 51.785 51.785 53.206 -1.421 RESID 39 (L): CB 42.341 42.341 45.025 -2.684 RESID 39 (L): H 8.572 8.572 9.192 -0.620 RESID 40 (G): N 116.669 116.669 111.611 5.058 RESID 40 (G): CA 42.265 42.265 44.340 -2.075 RESID 40 (G): H 9.303 9.303 8.380 0.923 RESID 41 (S): N 113.384 113.384 116.573 -3.189 RESID 41 (S): HA 3.612 3.612 4.370 -0.758 RESID 41 (S): CA 56.211 56.211 59.839 -3.628 RESID 41 (S): CB 60.482 60.482 62.092 -1.610 RESID 41 (S): H 7.883 7.883 8.415 -0.532 RESID 42 (H): N 120.045 120.045 119.696 0.349 RESID 42 (H): HA 4.432 4.432 4.141 0.290 RESID 42 (H): CA 55.004 55.004 58.112 -3.108 RESID 42 (H): CB 23.445 23.445 27.872 -4.427 RESID 42 (H): H 7.882 7.882 8.737 -0.855 RESID 43 (D): N 119.308 119.308 119.241 0.067 RESID 43 (D): HA 5.037 5.037 4.718 0.319 RESID 43 (D): CA 50.078 50.078 55.478 -5.400 RESID 43 (D): CB 40.709 40.709 42.665 -1.956 RESID 43 (D): H 7.906 7.906 7.875 0.031 RESID 44 (S): N 111.544 111.544 112.723 -1.179 RESID 44 (S): HA 5.617 5.617 5.261 0.356 RESID 44 (S): CA 53.597 53.597 57.084 -3.486 RESID 44 (S): CB 65.207 65.207 66.583 -1.376 RESID 44 (S): H 8.396 8.396 8.392 0.004 RESID 45 (I): N 119.898 119.898 120.364 -0.466 RESID 45 (I): HA 4.510 4.510 4.658 -0.148 RESID 45 (I): CA 57.040 57.040 60.662 -3.622 RESID 45 (I): CB 39.246 39.246 42.419 -3.173 RESID 45 (I): H 8.726 8.726 8.971 -0.245 RESID 46 (D): N 123.866 123.866 125.662 -1.796 RESID 46 (D): HA 5.521 5.521 5.556 -0.035 RESID 46 (D): CA 49.373 49.373 52.770 -3.397 RESID 46 (D): CB 40.812 40.812 42.829 -2.017 RESID 46 (D): H 7.891 7.891 8.335 -0.444 RESID 47 (F): N 116.649 116.649 117.414 -0.765 RESID 47 (F): HA 4.773 4.773 4.812 -0.039 RESID 47 (F): CA 53.088 53.088 55.705 -2.617 RESID 47 (F): CB 37.740 37.740 40.948 -3.208 RESID 47 (F): H 8.654 8.654 8.537 0.117 RESID 48 (S): N 114.033 114.033 116.728 -2.695 RESID 48 (S): HA 4.729 4.729 4.522 0.207 RESID 48 (S): CA 49.403 49.403 57.975 -8.572 RESID 48 (S): CB 61.957 61.957 63.696 -1.739 RESID 48 (S): H 8.667 8.667 8.472 0.195 RESID 49 (S): N 119.169 119.169 121.559 -2.390 RESID 49 (S): HA 4.357 4.357 3.652 0.705 RESID 49 (S): CA 55.003 55.003 57.485 -2.482 RESID 49 (S): CB 61.708 61.708 62.897 -1.189 RESID 49 (S): H 8.644 8.644 7.802 0.842 RESID 50 (D): N 120.389 120.389 122.602 -2.213 RESID 50 (D): HA 4.445 4.445 4.704 -0.259 RESID 50 (D): CA 52.432 52.432 54.418 -1.986 RESID 50 (D): CB 38.122 38.122 40.169 -2.047 RESID 50 (D): H 8.743 8.743 9.135 -0.392 RESID 51 (A): N 120.149 120.149 122.791 -2.642 RESID 51 (A): HA 4.626 4.626 4.652 -0.026 RESID 51 (A): CA 48.702 48.702 52.418 -3.716 RESID 51 (A): CB 19.196 19.196 21.886 -2.690 RESID 51 (A): H 8.178 8.178 7.337 0.841 RESID 52 (G): N 106.575 106.575 108.710 -2.135 RESID 52 (G): CA 42.867 42.867 45.706 -2.839 RESID 52 (G): H 8.465 8.465 8.786 -0.321 RESID 53 (S): N 111.247 111.247 113.223 -1.976 RESID 53 (S): HA 4.371 4.371 4.609 -0.238 RESID 53 (S): CA 55.270 55.270 57.068 -1.798 RESID 53 (S): CB 61.515 61.515 65.869 -4.354 RESID 53 (S): H 7.606 7.606 7.490 0.116 RESID 54 (V): N 124.481 124.481 121.435 3.046 RESID 54 (V): HA 4.306 4.306 4.085 0.221 RESID 54 (V): CA 59.775 59.775 61.529 -1.754 RESID 54 (V): CB 29.693 29.693 35.004 -5.311 RESID 54 (V): H 8.587 8.587 8.252 0.335 RESID 55 (Y): N 122.616 122.616 117.343 5.273 RESID 55 (Y): HA 5.181 5.181 5.228 -0.047 RESID 55 (Y): CA 53.682 53.682 55.769 -2.087 RESID 55 (Y): CB 36.877 36.877 40.245 -3.368 RESID 55 (Y): H 8.586 8.586 7.991 0.595 RESID 56 (K): N 121.197 121.197 119.348 1.849 RESID 56 (K): HA 4.756 4.756 5.125 -0.369 RESID 56 (K): CA 53.406 53.406 55.362 -1.956 RESID 56 (K): CB 32.473 32.473 36.496 -4.023 RESID 56 (K): H 7.276 7.276 7.442 -0.166 RESID 57 (M): N 122.040 122.040 120.077 1.963 RESID 57 (M): HA 5.440 5.440 5.256 0.184 RESID 57 (M): CA 52.893 52.893 55.561 -2.668 RESID 57 (M): CB 35.646 35.646 37.973 -2.327 RESID 57 (M): H 8.637 8.637 8.964 -0.327 RESID 58 (D): N 125.086 125.086 124.669 0.417 RESID 58 (D): HA 5.740 5.740 4.964 0.776 RESID 58 (D): CA 50.784 50.784 52.673 -1.889 RESID 58 (D): CB 42.339 42.339 43.182 -0.843 RESID 58 (D): H 9.367 9.367 8.335 1.032 RESID 59 (V): N 120.817 120.817 120.769 0.048 RESID 59 (V): HA 5.058 5.058 5.103 -0.045 RESID 59 (V): CA 58.103 58.103 59.752 -1.649 RESID 59 (V): CB 33.782 33.782 34.356 -0.574 RESID 59 (V): H 8.890 8.890 8.445 0.445 RESID 60 (T): N 120.028 120.028 119.455 0.573 RESID 60 (T): HA 5.125 5.125 4.942 0.183 RESID 60 (T): CA 56.923 56.923 61.505 -4.582 RESID 60 (T): CB 68.946 68.946 69.644 -0.698 RESID 60 (T): H 8.578 8.578 8.082 0.495 RESID 61 (G): N 108.812 108.812 113.496 -4.684 RESID 61 (G): CA 43.194 43.194 43.961 -0.767 RESID 61 (G): H 7.330 7.330 8.031 -0.701 RESID 62 (T): N 111.342 111.342 115.157 -3.815 RESID 62 (T): HA 5.333 5.333 5.252 0.081 RESID 62 (T): CA 57.514 57.514 61.017 -3.503 RESID 62 (T): CB 69.348 69.348 72.239 -2.891 RESID 62 (T): H 8.013 8.013 7.755 0.258 RESID 63 (T): N 115.003 115.003 115.226 -0.223 RESID 63 (T): HA 4.751 4.751 4.786 -0.035 RESID 63 (T): CA 58.700 58.700 60.666 -1.966 RESID 63 (T): CB 68.654 68.654 70.357 -1.703 RESID 63 (T): H 9.432 9.432 8.754 0.678 RESID 64 (Q): N 120.671 120.671 120.732 -0.061 RESID 64 (Q): HA 3.842 3.842 4.016 -0.174 RESID 64 (Q): CA 56.272 56.272 59.015 -2.743 RESID 64 (Q): CB 26.086 26.086 28.485 -2.399 RESID 64 (Q): H 8.037 8.037 8.540 -0.503 RESID 65 (S): N 110.096 110.096 111.718 -1.622 RESID 65 (S): HA 4.351 4.351 4.317 0.034 RESID 65 (S): CA 55.577 55.577 59.153 -3.575 RESID 65 (S): CB 60.350 60.350 63.394 -3.044 RESID 65 (S): H 7.670 7.670 7.790 -0.120 RESID 66 (G): N 109.466 109.466 109.779 -0.313 RESID 66 (G): CA 42.650 42.650 45.328 -2.679 RESID 66 (G): H 7.810 7.810 7.542 0.269 RESID 67 (E): N 121.149 121.149 122.075 -0.926 RESID 67 (E): HA 4.303 4.303 4.160 0.143 RESID 67 (E): CA 53.919 53.919 56.224 -2.305 RESID 67 (E): CB 27.030 27.030 29.925 -2.895 RESID 67 (E): H 7.518 7.518 7.797 -0.279 RESID 68 (K): N 124.553 124.553 127.730 -3.177 RESID 68 (K): HA 4.886 4.886 4.796 0.090 RESID 68 (K): CA 53.002 53.002 55.967 -2.965 RESID 68 (K): CB 31.499 31.499 33.504 -2.005 RESID 68 (K): H 8.631 8.631 8.383 0.248 RESID 69 (F): N 119.363 119.363 124.105 -4.742 RESID 69 (F): HA 5.162 5.162 5.020 0.142 RESID 69 (F): CA 52.610 52.610 55.865 -3.255 RESID 69 (F): CB 39.531 39.531 41.907 -2.376 RESID 69 (F): H 8.180 8.180 8.461 -0.281 RESID 70 (T): N 113.468 113.468 111.260 2.208 RESID 70 (T): HA 5.331 5.331 5.166 0.165 RESID 70 (T): CA 57.694 57.694 59.644 -1.950 RESID 70 (T): CB 69.969 69.969 72.760 -2.791 RESID 70 (T): H 8.623 8.623 8.297 0.326 RESID 71 (G): N 110.469 110.469 109.514 0.955 RESID 71 (G): CA 42.758 42.758 44.582 -1.824 RESID 71 (G): H 8.955 8.955 7.900 1.055 RESID 72 (H): N 121.565 121.565 118.969 2.596 RESID 72 (H): HA 5.286 5.286 4.276 1.010 RESID 72 (H): CA 51.920 51.920 56.875 -4.955 RESID 72 (H): CB 28.409 28.409 27.293 1.117 RESID 72 (H): H 8.162 8.162 7.937 0.225 RESID 73 (F): N 122.114 122.114 123.814 -1.700 RESID 73 (F): HA 4.994 4.994 4.822 0.172 RESID 73 (F): CA 54.002 54.002 57.137 -3.135 RESID 73 (F): CB 40.278 40.278 42.173 -1.895 RESID 73 (F): H 9.117 9.117 9.022 0.095 RESID 74 (K): N 122.834 122.834 122.699 0.135 RESID 74 (K): HA 4.876 4.876 4.807 0.069 RESID 74 (K): CA 52.801 52.801 54.822 -2.021 RESID 74 (K): CB 32.741 32.741 34.527 -1.786 RESID 74 (K): H 8.889 8.889 8.675 0.214 RESID 75 (G): N 109.821 109.821 109.191 0.630 RESID 75 (G): CA 44.235 44.235 45.753 -1.518 RESID 75 (G): H 8.418 8.418 8.478 -0.060 RESID 76 (L): N 119.557 119.557 121.393 -1.836 RESID 76 (L): HA 4.340 4.340 4.484 -0.144 RESID 76 (L): CA 52.374 52.374 55.184 -2.810 RESID 76 (L): CB 39.659 39.659 42.020 -2.361 RESID 76 (L): H 7.893 7.893 8.047 -0.154 RESID 77 (V): N 118.411 118.411 120.198 -1.787 RESID 77 (V): HA 4.393 4.393 4.416 -0.023 RESID 77 (V): CA 58.445 58.445 60.352 -1.907 RESID 77 (V): CB 32.212 32.212 33.776 -1.564 RESID 77 (V): H 8.583 8.583 8.567 0.016 RESID 78 (G): N 111.284 111.284 110.363 0.921 RESID 78 (G): CA 41.998 41.998 44.355 -2.357 RESID 78 (G): H 8.218 8.218 8.123 0.095 RESID 79 (K): N 120.895 120.895 121.651 -0.756 RESID 79 (K): HA 4.277 4.277 4.270 0.007 RESID 79 (K): CA 54.451 54.451 56.531 -2.080 RESID 79 (K): CB 30.277 30.277 32.596 -2.319 RESID 79 (K): H 8.347 8.347 8.473 -0.126 RESID 80 (D): N 119.681 119.681 115.906 3.775 RESID 80 (D): HA 4.807 4.807 5.184 -0.377 RESID 80 (D): CA 51.234 51.234 52.235 -1.001 RESID 80 (D): CB 39.024 39.024 44.102 -5.078 RESID 80 (D): H 7.993 7.993 7.462 0.531 RESID 81 (T): N 118.659 118.659 113.816 4.843 RESID 81 (T): HA 4.076 4.076 4.553 -0.477 RESID 81 (T): CA 60.371 60.371 61.343 -0.973 RESID 81 (T): CB 67.694 67.694 71.117 -3.423 RESID 81 (T): H 8.002 8.002 8.536 -0.534 RESID 82 (R): N 127.944 127.944 123.111 4.833 RESID 82 (R): HA 4.597 4.597 5.230 -0.633 RESID 82 (R): CA 52.171 52.171 53.848 -1.677 RESID 82 (R): CB 29.608 29.608 34.079 -4.471 RESID 82 (R): H 8.183 8.183 8.313 -0.130 RESID 83 (V): N 121.617 121.617 119.254 2.363 RESID 83 (V): HA 4.064 4.064 4.266 -0.202 RESID 83 (V): CA 57.675 57.675 61.903 -4.228 RESID 83 (V): CB 30.315 30.315 34.673 -4.358 RESID 83 (V): H 8.639 8.639 8.249 0.390 RESID 84 (F): N 124.702 124.702 126.766 -2.064 RESID 84 (F): HA 4.967 4.967 4.796 0.171 RESID 84 (F): CA 53.799 53.799 54.659 -0.860 RESID 84 (F): CB 38.688 38.688 37.967 0.721 RESID 84 (F): H 9.198 9.198 8.983 0.215 RESID 85 (I): N 123.027 123.027 124.855 -1.828 RESID 85 (I): HA 4.447 4.447 4.238 0.209 RESID 85 (I): CA 57.913 57.913 62.678 -4.765 RESID 85 (I): CB 35.870 35.870 37.257 -1.387 RESID 85 (I): H 8.650 8.650 7.872 0.778 RESID 86 (E): N 124.137 124.137 123.333 0.804 RESID 86 (E): HA 4.575 4.575 5.003 -0.428 RESID 86 (E): CA 51.531 51.531 54.113 -2.582 RESID 86 (E): CB 31.527 31.527 32.926 -1.399 RESID 86 (E): H 8.754 8.754 7.950 0.804 RESID 87 (L): N 120.087 120.087 120.618 -0.531 RESID 87 (L): HA 4.861 4.861 4.795 0.066 RESID 87 (L): CA 51.130 51.130 55.403 -4.273 RESID 87 (L): CB 41.260 41.260 42.432 -1.172 RESID 87 (L): H 8.394 8.394 8.584 -0.190 RESID 88 (D): N 123.072 123.072 117.684 5.388 RESID 88 (D): HA 4.659 4.659 4.769 -0.110 RESID 88 (D): CA 49.219 49.219 52.698 -3.479 RESID 88 (D): CB 39.107 39.107 42.934 -3.827 RESID 88 (D): H 8.770 8.770 8.050 0.720 RESID 89 (E): N 117.437 117.437 117.967 -0.530 RESID 89 (E): HA 4.076 4.076 3.979 0.097 RESID 89 (E): CA 55.988 55.988 59.658 -3.670 RESID 89 (E): CB 26.162 26.162 28.845 -2.683 RESID 89 (E): H 9.033 9.033 8.811 0.222 RESID 90 (N): N 118.824 118.824 118.149 0.675 RESID 90 (N): HA 4.786 4.786 4.809 -0.023 RESID 90 (N): CA 50.170 50.170 52.987 -2.817 RESID 90 (N): CB 36.696 36.696 40.288 -3.591 RESID 90 (N): H 8.351 8.351 8.244 0.107 RESID 91 (A): N 118.167 118.167 122.165 -3.998 RESID 91 (A): HA 3.752 3.752 3.729 0.023 RESID 91 (A): CA 51.255 51.255 52.914 -1.659 RESID 91 (A): CB 13.918 13.918 17.646 -3.728 RESID 91 (A): H 8.284 8.284 7.833 0.451 RESID 92 (D): N 118.574 118.574 119.548 -0.974 RESID 92 (D): HA 4.932 4.932 5.010 -0.078 RESID 92 (D): CA 50.816 50.816 53.418 -2.602 RESID 92 (D): CB 39.170 39.170 42.974 -3.804 RESID 92 (D): H 8.215 8.215 8.351 -0.136 RESID 93 (V): N 121.604 121.604 119.853 1.751 RESID 93 (V): HA 4.069 4.069 4.403 -0.334 RESID 93 (V): CA 60.454 60.454 61.759 -1.305 RESID 93 (V): CB 28.988 28.988 31.557 -2.569 RESID 93 (V): H 8.440 8.440 8.436 0.004 RESID 94 (Q): N 125.344 125.344 124.441 0.903 RESID 94 (Q): HA 4.761 4.761 4.802 -0.041 RESID 94 (Q): CA 50.314 50.314 52.880 -2.566 RESID 94 (Q): CB 29.399 29.399 31.970 -2.571 RESID 94 (Q): H 8.958 8.958 8.482 0.476 RESID 95 (V): N 119.370 119.370 119.490 -0.120 RESID 95 (V): HA 5.061 5.061 4.534 0.527 RESID 95 (V): CA 57.280 57.280 61.575 -4.295 RESID 95 (V): CB 30.926 30.926 32.938 -2.012 RESID 95 (V): H 8.420 8.420 8.622 -0.202 RESID 96 (F): N 126.219 126.219 128.593 -2.374 RESID 96 (F): HA 5.032 5.032 5.098 -0.066 RESID 96 (F): CA 53.890 53.890 56.478 -2.588 RESID 96 (F): CB 40.503 40.503 44.013 -3.510 RESID 96 (F): H 9.314 9.314 9.204 0.110 RESID 97 (I): N 123.424 123.424 115.978 7.446 RESID 97 (I): HA 4.814 4.814 4.324 0.490 RESID 97 (I): CA 55.066 55.066 57.441 -2.375 RESID 97 (I): CB 37.277 37.277 40.776 -3.499 RESID 97 (I): H 7.613 7.613 7.584 0.029 RESID 98 (P): HA 4.270 4.270 4.452 -0.182 RESID 98 (P): CA 59.998 59.998 62.796 -2.798 RESID 98 (P): CB 29.657 29.657 30.343 -0.686 RESID 99 (Q): N 121.028 121.028 122.294 -1.266 RESID 99 (Q): HA 4.455 4.455 4.510 -0.055 RESID 99 (Q): CA 52.620 52.620 54.166 -1.546 RESID 99 (Q): CB 28.443 28.443 31.335 -2.892 RESID 99 (Q): H 8.507 8.507 7.685 0.822 RESID 100 (G): N 110.029 110.029 108.880 1.149 RESID 100 (G): CA 42.628 42.628 45.811 -3.183 RESID 100 (G): H 8.356 8.356 8.739 -0.383 RESID 101 (E): N 120.385 120.385 121.822 -1.437 RESID 101 (E): HA 4.291 4.291 4.387 -0.096 RESID 101 (E): CA 53.751 53.751 55.615 -1.864 RESID 101 (E): CB 27.830 27.830 27.588 0.242 RESID 101 (E): H 8.378 8.378 8.597 -0.219 RESID 102 (I): N 120.838 120.838 117.035 3.803 RESID 102 (I): HA 4.166 4.166 4.507 -0.341 RESID 102 (I): CA 58.368 58.368 60.770 -2.402 RESID 102 (I): CB 36.713 36.713 37.992 -1.279 RESID 102 (I): H 8.168 8.168 7.601 0.567 N HA C CA CB H RESID 3 (Q): -0.799 0.078 ----- ----- -2.921 0.286 RESID 4 (D): 3.570 -0.229 ----- -2.589 -2.745 -0.011 RESID 5 (G): 0.236 ----- ----- -1.552 ----- -0.143 RESID 6 (K): -2.295 0.172 ----- -3.574 -0.907 0.108 RESID 7 (E): 4.165 -0.201 ----- -3.039 -2.682 0.490 RESID 8 (T): 2.448 -0.358 ----- -2.254 -3.128 0.329 RESID 9 (T): -0.709 0.132 ----- -2.683 -1.918 -0.159 RESID 10 (T): 2.294 -0.031 ----- -2.568 -3.112 0.215 RESID 11 (I): 2.147 -0.568 ----- -1.983 -4.013 -0.195 RESID 12 (R): 1.844 0.027 ----- -3.490 -3.374 0.027 RESID 13 (L): 0.723 0.255 ----- -3.492 -2.375 -0.093 RESID 14 (I): 1.924 -0.516 ----- -1.863 -2.796 0.586 RESID 15 (N): 1.347 -0.072 ----- -2.767 -4.012 -0.594 RESID 16 (Q): 3.607 1.466 ----- -3.367 0.502 0.948 RESID 17 (T): -0.062 -0.048 ----- -1.047 -2.819 -0.165 RESID 18 (Y): -5.048 -0.163 ----- -1.312 -2.802 -1.664 RESID 19 (F): 3.334 0.104 ----- -2.824 -1.601 1.416 RESID 20 (N): 0.662 -0.720 ----- 0.132 -5.619 0.235 RESID 21 (V): -0.848 0.015 ----- -2.457 -3.686 -0.760 RESID 22 (K): -1.471 0.204 ----- -4.209 0.848 1.104 RESID 23 (N): 2.262 -0.567 ----- -2.173 -4.167 0.509 RESID 24 (I): -4.275 0.301 ----- -2.882 -2.019 0.594 RESID 25 (K): 1.596 0.197 ----- -4.059 -1.920 1.007 RESID 26 (V): 5.989 0.381 ----- -2.892 -4.102 0.202 RESID 27 (T): -0.675 0.465 ----- -4.481 -3.453 0.550 RESID 28 (W): 2.030 0.067 ----- -2.632 -0.609 0.727 RESID 29 (N): -0.983 -1.325 ----- -1.222 -7.455 0.825 RESID 30 (D): -2.164 -0.157 ----- -3.541 -3.943 0.375 RESID 31 (G): -3.951 ----- ----- -1.598 ----- -0.474 RESID 32 (K): 3.036 -0.412 ----- -2.138 -6.494 -0.520 RESID 33 (E): -2.401 0.407 ----- -1.992 -1.591 -0.054 RESID 34 (Q): 3.838 -0.478 ----- -2.253 -1.808 -0.034 RESID 35 (T): 6.352 0.171 ----- -1.541 -3.035 0.351 RESID 36 (V): 2.192 0.102 ----- -3.177 -1.090 0.397 RESID 37 (N): 1.121 -0.093 ----- -0.830 -2.749 0.118 RESID 38 (T): 0.064 0.092 ----- -3.676 -2.341 0.076 RESID 39 (L): -0.782 -0.182 ----- -1.421 -2.684 -0.620 RESID 40 (G): 5.058 ----- ----- -2.075 ----- 0.923 RESID 41 (S): -3.189 -0.758 ----- -3.628 -1.610 -0.532 RESID 42 (H): 0.349 0.290 ----- -3.108 -4.427 -0.855 RESID 43 (D): 0.067 0.319 ----- -5.400 -1.956 0.031 RESID 44 (S): -1.179 0.356 ----- -3.486 -1.376 0.004 RESID 45 (I): -0.466 -0.148 ----- -3.622 -3.173 -0.245 RESID 46 (D): -1.796 -0.035 ----- -3.397 -2.017 -0.444 RESID 47 (F): -0.765 -0.039 ----- -2.617 -3.208 0.117 RESID 48 (S): -2.695 0.207 ----- -8.572 -1.739 0.195 RESID 49 (S): -2.390 0.705 ----- -2.482 -1.189 0.842 RESID 50 (D): -2.213 -0.259 ----- -1.986 -2.047 -0.392 RESID 51 (A): -2.642 -0.026 ----- -3.716 -2.690 0.841 RESID 52 (G): -2.135 ----- ----- -2.839 ----- -0.321 RESID 53 (S): -1.976 -0.238 ----- -1.798 -4.354 0.116 RESID 54 (V): 3.046 0.221 ----- -1.754 -5.311 0.335 RESID 55 (Y): 5.273 -0.047 ----- -2.087 -3.368 0.595 RESID 56 (K): 1.849 -0.369 ----- -1.956 -4.023 -0.166 RESID 57 (M): 1.963 0.184 ----- -2.668 -2.327 -0.327 RESID 58 (D): 0.417 0.776 ----- -1.889 -0.843 1.032 RESID 59 (V): 0.048 -0.045 ----- -1.649 -0.574 0.445 RESID 60 (T): 0.573 0.183 ----- -4.582 -0.698 0.495 RESID 61 (G): -4.684 ----- ----- -0.767 ----- -0.701 RESID 62 (T): -3.815 0.081 ----- -3.503 -2.891 0.258 RESID 63 (T): -0.223 -0.035 ----- -1.966 -1.703 0.678 RESID 64 (Q): -0.061 -0.174 ----- -2.743 -2.399 -0.503 RESID 65 (S): -1.622 0.034 ----- -3.575 -3.044 -0.120 RESID 66 (G): -0.313 ----- ----- -2.679 ----- 0.269 RESID 67 (E): -0.926 0.143 ----- -2.305 -2.895 -0.279 RESID 68 (K): -3.177 0.090 ----- -2.965 -2.005 0.248 RESID 69 (F): -4.742 0.142 ----- -3.255 -2.376 -0.281 RESID 70 (T): 2.208 0.165 ----- -1.950 -2.791 0.326 RESID 71 (G): 0.955 ----- ----- -1.824 ----- 1.055 RESID 72 (H): 2.596 1.010 ----- -4.955 1.117 0.225 RESID 73 (F): -1.700 0.172 ----- -3.135 -1.895 0.095 RESID 74 (K): 0.135 0.069 ----- -2.021 -1.786 0.214 RESID 75 (G): 0.630 ----- ----- -1.518 ----- -0.060 RESID 76 (L): -1.836 -0.144 ----- -2.810 -2.361 -0.154 RESID 77 (V): -1.787 -0.023 ----- -1.907 -1.564 0.016 RESID 78 (G): 0.921 ----- ----- -2.357 ----- 0.095 RESID 79 (K): -0.756 0.007 ----- -2.080 -2.319 -0.126 RESID 80 (D): 3.775 -0.377 ----- -1.001 -5.078 0.531 RESID 81 (T): 4.843 -0.477 ----- -0.973 -3.423 -0.534 RESID 82 (R): 4.833 -0.633 ----- -1.677 -4.471 -0.130 RESID 83 (V): 2.363 -0.202 ----- -4.228 -4.358 0.390 RESID 84 (F): -2.064 0.171 ----- -0.860 0.721 0.215 RESID 85 (I): -1.828 0.209 ----- -4.765 -1.387 0.778 RESID 86 (E): 0.804 -0.428 ----- -2.582 -1.399 0.804 RESID 87 (L): -0.531 0.066 ----- -4.273 -1.172 -0.190 RESID 88 (D): 5.388 -0.110 ----- -3.479 -3.827 0.720 RESID 89 (E): -0.530 0.097 ----- -3.670 -2.683 0.222 RESID 90 (N): 0.675 -0.023 ----- -2.817 -3.591 0.107 RESID 91 (A): -3.998 0.023 ----- -1.659 -3.728 0.451 RESID 92 (D): -0.974 -0.078 ----- -2.602 -3.804 -0.136 RESID 93 (V): 1.751 -0.334 ----- -1.305 -2.569 0.004 RESID 94 (Q): 0.903 -0.041 ----- -2.566 -2.571 0.476 RESID 95 (V): -0.120 0.527 ----- -4.295 -2.012 -0.202 RESID 96 (F): -2.374 -0.066 ----- -2.588 -3.510 0.110 RESID 97 (I): 7.446 0.490 ----- -2.375 -3.499 0.029 RESID 98 (P): ----- -0.182 ----- -2.798 -0.686 ----- RESID 99 (Q): -1.266 -0.055 ----- -1.546 -2.892 0.822 RESID 100 (G): 1.149 ----- ----- -3.183 ----- -0.383 RESID 101 (E): -1.437 -0.096 ----- -1.864 0.242 -0.219 RESID 102 (I): 3.803 -0.341 ----- -2.402 -1.279 0.567 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 99 Average Difference: -0.323 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 91 Average Difference: 0.010 +/- 0.374 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: 2.890 ppm Count: 100 Average Difference: 2.635 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 2.986 ppm Count: 91 Average Difference: 2.589 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 99 Average Difference: -0.145 +/- 0.500 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.231 4.231 4.541 -0.310 RESID 2 (A): CA 50.533 50.533 51.459 -0.926 RESID 2 (A): CB 16.644 16.644 20.925 -4.281 RESID 3 (Q): N 118.180 118.180 118.515 -0.335 RESID 3 (Q): HA 4.268 4.268 4.201 0.067 RESID 3 (Q): CB 26.439 26.439 29.191 -2.752 RESID 3 (Q): H 8.579 8.579 8.321 0.258 RESID 4 (D): N 120.328 120.328 118.129 2.199 RESID 4 (D): HA 4.497 4.497 4.818 -0.321 RESID 4 (D): CA 51.765 51.765 53.339 -1.574 RESID 4 (D): CB 38.522 38.522 42.662 -4.140 RESID 4 (D): H 8.061 8.061 8.032 0.029 RESID 5 (G): N 109.114 109.114 112.110 -2.996 RESID 5 (G): CA 43.030 43.030 45.332 -2.302 RESID 5 (G): H 8.322 8.322 8.270 0.052 RESID 6 (K): N 120.397 120.397 119.948 0.449 RESID 6 (K): HA 4.297 4.297 4.467 -0.170 RESID 6 (K): CA 53.319 53.319 56.459 -3.140 RESID 6 (K): CB 30.441 30.441 33.392 -2.951 RESID 6 (K): H 8.030 8.030 8.237 -0.207 RESID 7 (E): N 122.113 122.113 120.752 1.361 RESID 7 (E): HA 4.295 4.295 4.511 -0.216 RESID 7 (E): CA 53.287 53.287 55.895 -2.608 RESID 7 (E): CB 27.757 27.757 30.985 -3.228 RESID 7 (E): H 8.464 8.464 7.984 0.480 RESID 8 (T): N 114.459 114.459 120.400 -5.941 RESID 8 (T): HA 4.543 4.543 4.646 -0.103 RESID 8 (T): CA 57.966 57.966 61.671 -3.705 RESID 8 (T): CB 68.123 68.123 69.776 -1.653 RESID 8 (T): H 7.984 7.984 8.422 -0.438 RESID 9 (T): N 116.229 116.229 115.769 0.460 RESID 9 (T): HA 4.584 4.584 4.632 -0.048 RESID 9 (T): CA 58.575 58.575 61.022 -2.447 RESID 9 (T): CB 67.866 67.866 70.405 -2.539 RESID 9 (T): H 8.140 8.140 8.107 0.033 RESID 10 (T): N 118.509 118.509 117.431 1.078 RESID 10 (T): HA 4.563 4.563 4.720 -0.157 RESID 10 (T): CA 59.364 59.364 61.993 -2.629 RESID 10 (T): CB 68.411 68.411 71.799 -3.388 RESID 10 (T): H 8.544 8.544 8.125 0.419 RESID 11 (I): N 126.772 126.772 120.344 6.428 RESID 11 (I): HA 4.025 4.025 4.479 -0.455 RESID 11 (I): CA 57.323 57.323 59.814 -2.491 RESID 11 (I): CB 36.340 36.340 42.177 -5.837 RESID 11 (I): H 8.595 8.595 7.998 0.597 RESID 12 (R): N 125.922 125.922 124.218 1.704 RESID 12 (R): HA 4.993 4.993 4.819 0.174 RESID 12 (R): CA 50.890 50.890 54.327 -3.437 RESID 12 (R): CB 30.964 30.964 33.895 -2.931 RESID 12 (R): H 8.031 8.031 8.203 -0.172 RESID 13 (L): N 126.771 126.771 126.923 -0.152 RESID 13 (L): HA 4.943 4.943 4.712 0.231 RESID 13 (L): CA 50.626 50.626 54.098 -3.472 RESID 13 (L): CB 42.033 42.033 44.185 -2.152 RESID 13 (L): H 8.828 8.828 9.132 -0.304 RESID 14 (I): N 123.438 123.438 122.535 0.903 RESID 14 (I): HA 4.177 4.177 4.566 -0.389 RESID 14 (I): CA 58.514 58.514 59.982 -1.468 RESID 14 (I): CB 38.667 38.667 40.241 -1.574 RESID 14 (I): H 8.847 8.847 8.816 0.031 RESID 15 (N): N 123.130 123.130 124.937 -1.807 RESID 15 (N): HA 4.880 4.880 4.703 0.177 RESID 15 (N): CA 48.668 48.668 53.502 -4.834 RESID 15 (N): CB 34.821 34.821 39.035 -4.214 RESID 15 (N): H 8.446 8.446 8.276 0.170 RESID 16 (Q): N 125.061 125.061 123.066 1.995 RESID 16 (Q): HA 4.531 4.531 4.159 0.372 RESID 16 (Q): CA 52.160 52.160 54.911 -2.751 RESID 16 (Q): CB 26.904 26.904 29.544 -2.640 RESID 16 (Q): H 9.063 9.063 8.132 0.931 RESID 17 (T): N 110.936 110.936 111.046 -0.110 RESID 17 (T): HA 4.415 4.415 4.208 0.207 RESID 17 (T): CA 58.240 58.240 59.026 -0.786 RESID 17 (T): CB 67.913 67.913 69.969 -2.056 RESID 17 (T): H 7.765 7.765 7.370 0.395 RESID 18 (Y): N 112.380 112.380 116.153 -3.773 RESID 18 (Y): HA 4.355 4.355 4.705 -0.350 RESID 18 (Y): CA 54.029 54.029 55.038 -1.009 RESID 18 (Y): CB 34.567 34.567 36.773 -2.206 RESID 18 (Y): H 6.950 6.950 7.938 -0.988 RESID 19 (F): N 119.710 119.710 117.027 2.683 RESID 19 (F): HA 4.996 4.996 4.995 0.001 RESID 19 (F): CA 52.010 52.010 55.001 -2.991 RESID 19 (F): CB 38.471 38.471 40.072 -1.601 RESID 19 (F): H 8.014 8.014 6.964 1.050 RESID 20 (N): N 117.921 117.921 117.319 0.602 RESID 20 (N): HA 4.689 4.689 5.262 -0.573 RESID 20 (N): CA 52.037 52.037 51.917 0.120 RESID 20 (N): CB 36.306 36.306 41.857 -5.551 RESID 20 (N): H 8.724 8.724 8.506 0.218 RESID 21 (V): N 115.311 115.311 116.184 -0.873 RESID 21 (V): HA 4.884 4.884 4.839 0.045 RESID 21 (V): CA 57.501 57.501 59.956 -2.455 RESID 21 (V): CB 31.845 31.845 35.680 -3.835 RESID 21 (V): H 8.186 8.186 8.625 -0.439 RESID 22 (K): N 119.772 119.772 120.280 -0.508 RESID 22 (K): HA 5.002 5.002 4.781 0.221 RESID 22 (K): CA 51.533 51.533 56.075 -4.542 RESID 22 (K): CB 34.265 34.265 33.745 0.520 RESID 22 (K): H 9.331 9.331 8.355 0.976 RESID 23 (N): N 116.781 116.781 115.102 1.679 RESID 23 (N): HA 4.203 4.203 4.785 -0.582 RESID 23 (N): CA 50.933 50.933 52.773 -1.841 RESID 23 (N): CB 34.520 34.520 39.432 -4.912 RESID 23 (N): H 8.573 8.573 8.221 0.352 RESID 24 (I): N 118.303 118.303 123.052 -4.749 RESID 24 (I): HA 4.744 4.744 4.209 0.535 RESID 24 (I): CA 57.544 57.544 61.361 -3.817 RESID 24 (I): CB 36.236 36.236 37.041 -0.805 RESID 24 (I): H 8.329 8.329 7.555 0.774 RESID 25 (K): N 129.189 129.189 128.222 0.967 RESID 25 (K): HA 4.886 4.886 4.762 0.124 RESID 25 (K): CA 52.761 52.761 56.776 -4.015 RESID 25 (K): CB 31.647 31.647 34.014 -2.367 RESID 25 (K): H 9.102 9.102 8.710 0.392 RESID 26 (V): N 129.283 129.283 123.439 5.844 RESID 26 (V): HA 4.966 4.966 4.679 0.287 RESID 26 (V): CA 58.099 58.099 59.928 -1.829 RESID 26 (V): CB 31.370 31.370 36.334 -4.964 RESID 26 (V): H 9.057 9.057 8.879 0.178 RESID 27 (T): N 120.185 120.185 122.565 -2.380 RESID 27 (T): HA 5.542 5.542 5.440 0.102 RESID 27 (T): CA 56.977 56.977 61.607 -4.630 RESID 27 (T): CB 68.220 68.220 71.207 -2.987 RESID 27 (T): H 9.177 9.177 8.213 0.964 RESID 28 (W): N 123.046 123.046 122.429 0.617 RESID 28 (W): HA 5.390 5.390 5.420 -0.030 RESID 28 (W): CA 53.617 53.617 55.737 -2.120 RESID 28 (W): CB 29.962 29.962 31.353 -1.391 RESID 28 (W): H 8.787 8.787 7.896 0.891 RESID 29 (N): N 116.792 116.792 116.845 -0.053 RESID 29 (N): HA 3.416 3.416 4.629 -1.213 RESID 29 (N): CA 51.265 51.265 53.341 -2.076 RESID 29 (N): CB 34.179 34.179 41.948 -7.769 RESID 29 (N): H 8.193 8.193 7.702 0.491 RESID 30 (D): N 118.710 118.710 120.230 -1.520 RESID 30 (D): HA 4.517 4.517 4.613 -0.096 RESID 30 (D): CA 51.462 51.462 53.973 -2.511 RESID 30 (D): CB 36.498 36.498 39.762 -3.264 RESID 30 (D): H 8.937 8.937 8.396 0.541 RESID 31 (G): N 106.542 106.542 113.270 -6.728 RESID 31 (G): CA 43.466 43.466 44.720 -1.254 RESID 31 (G): H 7.594 7.594 8.058 -0.464 RESID 32 (K): N 121.904 121.904 120.984 0.920 RESID 32 (K): HA 3.889 3.889 4.263 -0.374 RESID 32 (K): CA 52.825 52.825 55.087 -2.262 RESID 32 (K): CB 28.130 28.130 33.566 -5.436 RESID 32 (K): H 7.510 7.510 7.581 -0.071 RESID 33 (E): N 119.124 119.124 122.863 -3.739 RESID 33 (E): HA 5.280 5.280 5.241 0.039 RESID 33 (E): CA 52.331 52.331 55.194 -2.863 RESID 33 (E): CB 31.709 31.709 33.470 -1.761 RESID 33 (E): H 7.843 7.843 8.302 -0.459 RESID 34 (Q): N 123.230 123.230 123.678 -0.448 RESID 34 (Q): HA 4.423 4.423 4.884 -0.461 RESID 34 (Q): CA 52.297 52.297 54.746 -2.449 RESID 34 (Q): CB 30.242 30.242 32.721 -2.479 RESID 34 (Q): H 9.114 9.114 8.880 0.234 RESID 35 (T): N 119.194 119.194 111.480 7.714 RESID 35 (T): HA 5.241 5.241 5.281 -0.040 RESID 35 (T): CA 58.075 58.075 59.521 -1.446 RESID 35 (T): CB 67.936 67.936 71.817 -3.881 RESID 35 (T): H 8.397 8.397 8.171 0.226 RESID 36 (V): N 126.317 126.317 123.855 2.462 RESID 36 (V): HA 4.166 4.166 4.020 0.146 RESID 36 (V): CA 58.296 58.296 62.122 -3.826 RESID 36 (V): CB 31.785 31.785 32.986 -1.201 RESID 36 (V): H 8.976 8.976 8.487 0.489 RESID 37 (N): N 126.536 126.536 125.900 0.636 RESID 37 (N): HA 4.361 4.361 4.446 -0.085 RESID 37 (N): CA 55.094 55.094 56.105 -1.011 RESID 37 (N): CB 35.754 35.754 38.622 -2.868 RESID 37 (N): H 8.974 8.974 8.837 0.137 RESID 38 (T): N 112.460 112.460 113.326 -0.866 RESID 38 (T): HA 4.850 4.850 4.773 0.077 RESID 38 (T): CA 58.536 58.536 61.668 -3.132 RESID 38 (T): CB 69.085 69.085 71.770 -2.685 RESID 38 (T): H 7.762 7.762 7.780 -0.018 RESID 39 (L): N 126.316 126.316 124.894 1.422 RESID 39 (L): HA 4.543 4.543 4.804 -0.261 RESID 39 (L): CA 51.785 51.785 52.521 -0.736 RESID 39 (L): CB 42.341 42.341 44.551 -2.210 RESID 39 (L): H 8.572 8.572 9.212 -0.640 RESID 40 (G): N 116.669 116.669 112.555 4.114 RESID 40 (G): CA 42.265 42.265 44.508 -2.243 RESID 40 (G): H 9.303 9.303 8.447 0.857 RESID 41 (S): N 113.384 113.384 115.890 -2.506 RESID 41 (S): HA 3.612 3.612 4.423 -0.811 RESID 41 (S): CA 56.211 56.211 59.012 -2.801 RESID 41 (S): CB 60.482 60.482 62.930 -2.448 RESID 41 (S): H 7.883 7.883 8.462 -0.579 RESID 42 (H): N 120.045 120.045 118.887 1.158 RESID 42 (H): HA 4.432 4.432 4.340 0.092 RESID 42 (H): CA 55.004 55.004 56.959 -1.955 RESID 42 (H): CB 23.445 23.445 28.383 -4.938 RESID 42 (H): H 7.882 7.882 8.935 -1.054 RESID 43 (D): N 119.308 119.308 118.765 0.543 RESID 43 (D): HA 5.037 5.037 4.830 0.207 RESID 43 (D): CA 50.078 50.078 54.695 -4.617 RESID 43 (D): CB 40.709 40.709 42.867 -2.158 RESID 43 (D): H 7.906 7.906 7.829 0.077 RESID 44 (S): N 111.544 111.544 113.244 -1.700 RESID 44 (S): HA 5.617 5.617 5.482 0.135 RESID 44 (S): CA 53.597 53.597 56.689 -3.092 RESID 44 (S): CB 65.207 65.207 66.959 -1.752 RESID 44 (S): H 8.396 8.396 8.352 0.044 RESID 45 (I): N 119.898 119.898 120.336 -0.438 RESID 45 (I): HA 4.510 4.510 4.635 -0.125 RESID 45 (I): CA 57.040 57.040 60.484 -3.444 RESID 45 (I): CB 39.246 39.246 42.573 -3.327 RESID 45 (I): H 8.726 8.726 8.849 -0.123 RESID 46 (D): N 123.866 123.866 124.221 -0.355 RESID 46 (D): HA 5.521 5.521 5.423 0.098 RESID 46 (D): CA 49.373 49.373 52.505 -3.132 RESID 46 (D): CB 40.812 40.812 43.103 -2.291 RESID 46 (D): H 7.891 7.891 8.283 -0.392 RESID 47 (F): N 116.649 116.649 117.236 -0.587 RESID 47 (F): HA 4.773 4.773 4.833 -0.060 RESID 47 (F): CA 53.088 53.088 56.152 -3.064 RESID 47 (F): CB 37.740 37.740 41.219 -3.479 RESID 47 (F): H 8.654 8.654 8.190 0.464 RESID 48 (S): N 114.033 114.033 117.842 -3.809 RESID 48 (S): HA 4.729 4.729 4.331 0.398 RESID 48 (S): CA 49.403 49.403 58.830 -9.427 RESID 48 (S): CB 61.957 61.957 63.885 -1.928 RESID 48 (S): H 8.667 8.667 8.362 0.305 RESID 49 (S): N 119.169 119.169 120.489 -1.320 RESID 49 (S): HA 4.357 4.357 4.184 0.173 RESID 49 (S): CA 55.003 55.003 58.136 -3.132 RESID 49 (S): CB 61.708 61.708 64.555 -2.846 RESID 49 (S): H 8.644 8.644 8.799 -0.155 RESID 50 (D): N 120.389 120.389 120.636 -0.247 RESID 50 (D): HA 4.445 4.445 4.900 -0.455 RESID 50 (D): CA 52.432 52.432 54.510 -2.078 RESID 50 (D): CB 38.122 38.122 40.448 -2.326 RESID 50 (D): H 8.743 8.743 9.006 -0.263 RESID 51 (A): N 120.149 120.149 124.388 -4.239 RESID 51 (A): HA 4.626 4.626 4.660 -0.034 RESID 51 (A): CA 48.702 48.702 52.883 -4.181 RESID 51 (A): CB 19.196 19.196 21.300 -2.104 RESID 51 (A): H 8.178 8.178 7.945 0.233 RESID 52 (G): N 106.575 106.575 108.918 -2.343 RESID 52 (G): CA 42.867 42.867 46.477 -3.610 RESID 52 (G): H 8.465 8.465 8.496 -0.031 RESID 53 (S): N 111.247 111.247 115.175 -3.928 RESID 53 (S): HA 4.371 4.371 4.639 -0.268 RESID 53 (S): CA 55.270 55.270 57.218 -1.948 RESID 53 (S): CB 61.515 61.515 66.367 -4.852 RESID 53 (S): H 7.606 7.606 7.656 -0.050 RESID 54 (V): N 124.481 124.481 121.043 3.438 RESID 54 (V): HA 4.306 4.306 4.169 0.137 RESID 54 (V): CA 59.775 59.775 60.982 -1.207 RESID 54 (V): CB 29.693 29.693 35.464 -5.771 RESID 54 (V): H 8.587 8.587 8.532 0.055 RESID 55 (Y): N 122.616 122.616 119.357 3.259 RESID 55 (Y): HA 5.181 5.181 4.957 0.224 RESID 55 (Y): CA 53.682 53.682 55.411 -1.729 RESID 55 (Y): CB 36.877 36.877 38.864 -1.987 RESID 55 (Y): H 8.586 8.586 8.537 0.049 RESID 56 (K): N 121.197 121.197 118.988 2.209 RESID 56 (K): HA 4.756 4.756 5.143 -0.387 RESID 56 (K): CA 53.406 53.406 55.405 -1.999 RESID 56 (K): CB 32.473 32.473 36.535 -4.061 RESID 56 (K): H 7.276 7.276 7.682 -0.406 RESID 57 (M): N 122.040 122.040 121.746 0.294 RESID 57 (M): HA 5.440 5.440 5.233 0.207 RESID 57 (M): CA 52.893 52.893 56.212 -3.319 RESID 57 (M): CB 35.646 35.646 36.601 -0.955 RESID 57 (M): H 8.637 8.637 9.188 -0.551 RESID 58 (D): N 125.086 125.086 130.013 -4.927 RESID 58 (D): HA 5.740 5.740 4.986 0.754 RESID 58 (D): CA 50.784 50.784 53.427 -2.643 RESID 58 (D): CB 42.339 42.339 40.671 1.668 RESID 58 (D): H 9.367 9.367 8.431 0.936 RESID 59 (V): N 120.817 120.817 124.095 -3.278 RESID 59 (V): HA 5.058 5.058 4.321 0.737 RESID 59 (V): CA 58.103 58.103 62.412 -4.309 RESID 59 (V): CB 33.782 33.782 32.313 1.468 RESID 59 (V): H 8.890 8.890 7.855 1.035 RESID 60 (T): N 120.028 120.028 120.060 -0.032 RESID 60 (T): HA 5.125 5.125 4.937 0.188 RESID 60 (T): CA 56.923 56.923 60.578 -3.655 RESID 60 (T): CB 68.946 68.946 70.297 -1.351 RESID 60 (T): H 8.578 8.578 8.510 0.068 RESID 61 (G): N 108.812 108.812 113.087 -4.275 RESID 61 (G): CA 43.194 43.194 44.106 -0.912 RESID 61 (G): H 7.330 7.330 7.786 -0.456 RESID 62 (T): N 111.342 111.342 114.805 -3.463 RESID 62 (T): HA 5.333 5.333 5.259 0.074 RESID 62 (T): CA 57.514 57.514 60.433 -2.919 RESID 62 (T): CB 69.348 69.348 72.020 -2.672 RESID 62 (T): H 8.013 8.013 7.913 0.100 RESID 63 (T): N 115.003 115.003 115.915 -0.912 RESID 63 (T): HA 4.751 4.751 4.350 0.401 RESID 63 (T): CA 58.700 58.700 61.040 -2.340 RESID 63 (T): CB 68.654 68.654 70.460 -1.806 RESID 63 (T): H 9.432 9.432 8.860 0.572 RESID 64 (Q): N 120.671 120.671 121.350 -0.679 RESID 64 (Q): HA 3.842 3.842 4.012 -0.170 RESID 64 (Q): CA 56.272 56.272 59.388 -3.115 RESID 64 (Q): CB 26.086 26.086 28.370 -2.284 RESID 64 (Q): H 8.037 8.037 8.794 -0.757 RESID 65 (S): N 110.096 110.096 113.885 -3.789 RESID 65 (S): HA 4.351 4.351 4.377 -0.026 RESID 65 (S): CA 55.577 55.577 57.405 -1.828 RESID 65 (S): CB 60.350 60.350 62.705 -2.355 RESID 65 (S): H 7.670 7.670 7.693 -0.023 RESID 66 (G): N 109.466 109.466 108.959 0.507 RESID 66 (G): CA 42.650 42.650 45.716 -3.066 RESID 66 (G): H 7.810 7.810 7.750 0.060 RESID 67 (E): N 121.149 121.149 121.271 -0.122 RESID 67 (E): HA 4.303 4.303 4.359 -0.056 RESID 67 (E): CA 53.919 53.919 56.230 -2.311 RESID 67 (E): CB 27.030 27.030 31.031 -4.001 RESID 67 (E): H 7.518 7.518 7.613 -0.095 RESID 68 (K): N 124.553 124.553 124.330 0.223 RESID 68 (K): HA 4.886 4.886 5.010 -0.124 RESID 68 (K): CA 53.002 53.002 55.014 -2.012 RESID 68 (K): CB 31.499 31.499 34.403 -2.904 RESID 68 (K): H 8.631 8.631 8.457 0.174 RESID 69 (F): N 119.363 119.363 121.008 -1.645 RESID 69 (F): HA 5.162 5.162 5.044 0.118 RESID 69 (F): CA 52.610 52.610 55.878 -3.268 RESID 69 (F): CB 39.531 39.531 42.344 -2.813 RESID 69 (F): H 8.180 8.180 8.448 -0.268 RESID 70 (T): N 113.468 113.468 112.652 0.816 RESID 70 (T): HA 5.331 5.331 4.821 0.510 RESID 70 (T): CA 57.694 57.694 60.325 -2.631 RESID 70 (T): CB 69.969 69.969 72.421 -2.453 RESID 70 (T): H 8.623 8.623 8.433 0.190 RESID 71 (G): N 110.469 110.469 108.588 1.881 RESID 71 (G): CA 42.758 42.758 44.064 -1.306 RESID 71 (G): H 8.955 8.955 8.218 0.737 RESID 72 (H): N 121.565 121.565 117.595 3.970 RESID 72 (H): HA 5.286 5.286 4.213 1.073 RESID 72 (H): CA 51.920 51.920 56.394 -4.474 RESID 72 (H): CB 28.409 28.409 26.376 2.033 RESID 72 (H): H 8.162 8.162 7.724 0.438 RESID 73 (F): N 122.114 122.114 120.778 1.336 RESID 73 (F): HA 4.994 4.994 4.746 0.248 RESID 73 (F): CA 54.002 54.002 57.444 -3.442 RESID 73 (F): CB 40.278 40.278 40.516 -0.238 RESID 73 (F): H 9.117 9.117 8.276 0.841 RESID 74 (K): N 122.834 122.834 120.575 2.259 RESID 74 (K): HA 4.876 4.876 4.653 0.223 RESID 74 (K): CA 52.801 52.801 55.517 -2.716 RESID 74 (K): CB 32.741 32.741 36.255 -3.514 RESID 74 (K): H 8.889 8.889 8.411 0.478 RESID 75 (G): N 109.821 109.821 107.855 1.966 RESID 75 (G): CA 44.235 44.235 45.978 -1.743 RESID 75 (G): H 8.418 8.418 8.269 0.149 RESID 76 (L): N 119.557 119.557 119.169 0.388 RESID 76 (L): HA 4.340 4.340 4.630 -0.290 RESID 76 (L): CA 52.374 52.374 54.690 -2.316 RESID 76 (L): CB 39.659 39.659 42.895 -3.236 RESID 76 (L): H 7.893 7.893 8.039 -0.146 RESID 77 (V): N 118.411 118.411 117.080 1.331 RESID 77 (V): HA 4.393 4.393 4.784 -0.391 RESID 77 (V): CA 58.445 58.445 60.616 -2.171 RESID 77 (V): CB 32.212 32.212 34.524 -2.312 RESID 77 (V): H 8.583 8.583 8.254 0.329 RESID 78 (G): N 111.284 111.284 110.075 1.209 RESID 78 (G): CA 41.998 41.998 44.980 -2.982 RESID 78 (G): H 8.218 8.218 8.388 -0.170 RESID 79 (K): N 120.895 120.895 121.918 -1.023 RESID 79 (K): HA 4.277 4.277 4.641 -0.364 RESID 79 (K): CA 54.451 54.451 55.205 -0.754 RESID 79 (K): CB 30.277 30.277 32.959 -2.682 RESID 79 (K): H 8.347 8.347 8.490 -0.143 RESID 80 (D): N 119.681 119.681 118.222 1.459 RESID 80 (D): HA 4.807 4.807 5.095 -0.288 RESID 80 (D): CA 51.234 51.234 53.305 -2.071 RESID 80 (D): CB 39.024 39.024 43.593 -4.569 RESID 80 (D): H 7.993 7.993 7.860 0.133 RESID 81 (T): N 118.659 118.659 114.320 4.339 RESID 81 (T): HA 4.076 4.076 4.596 -0.520 RESID 81 (T): CA 60.371 60.371 60.827 -0.456 RESID 81 (T): CB 67.694 67.694 71.704 -4.010 RESID 81 (T): H 8.002 8.002 8.062 -0.060 RESID 82 (R): N 127.944 127.944 120.578 7.366 RESID 82 (R): HA 4.597 4.597 5.351 -0.754 RESID 82 (R): CA 52.171 52.171 54.458 -2.287 RESID 82 (R): CB 29.608 29.608 34.331 -4.723 RESID 82 (R): H 8.183 8.183 8.301 -0.118 RESID 83 (V): N 121.617 121.617 119.316 2.301 RESID 83 (V): HA 4.064 4.064 4.261 -0.197 RESID 83 (V): CA 57.675 57.675 61.917 -4.242 RESID 83 (V): CB 30.315 30.315 34.713 -4.398 RESID 83 (V): H 8.639 8.639 8.352 0.287 RESID 84 (F): N 124.702 124.702 126.848 -2.146 RESID 84 (F): HA 4.967 4.967 4.880 0.087 RESID 84 (F): CA 53.799 53.799 54.609 -0.810 RESID 84 (F): CB 38.688 38.688 38.723 -0.035 RESID 84 (F): H 9.198 9.198 8.898 0.300 RESID 85 (I): N 123.027 123.027 125.143 -2.116 RESID 85 (I): HA 4.447 4.447 4.166 0.281 RESID 85 (I): CA 57.913 57.913 61.860 -3.947 RESID 85 (I): CB 35.870 35.870 37.250 -1.380 RESID 85 (I): H 8.650 8.650 8.374 0.276 RESID 86 (E): N 124.137 124.137 124.363 -0.226 RESID 86 (E): HA 4.575 4.575 4.612 -0.037 RESID 86 (E): CA 51.531 51.531 54.677 -3.146 RESID 86 (E): CB 31.527 31.527 32.305 -0.778 RESID 86 (E): H 8.754 8.754 7.989 0.765 RESID 87 (L): N 120.087 120.087 119.689 0.398 RESID 87 (L): HA 4.861 4.861 5.200 -0.339 RESID 87 (L): CA 51.130 51.130 54.032 -2.902 RESID 87 (L): CB 41.260 41.260 43.715 -2.455 RESID 87 (L): H 8.394 8.394 8.399 -0.005 RESID 88 (D): N 123.072 123.072 119.368 3.704 RESID 88 (D): HA 4.659 4.659 4.872 -0.213 RESID 88 (D): CA 49.219 49.219 52.802 -3.583 RESID 88 (D): CB 39.107 39.107 43.405 -4.298 RESID 88 (D): H 8.770 8.770 8.455 0.315 RESID 89 (E): N 117.437 117.437 117.023 0.414 RESID 89 (E): HA 4.076 4.076 3.981 0.095 RESID 89 (E): CA 55.988 55.988 59.280 -3.292 RESID 89 (E): CB 26.162 26.162 28.954 -2.792 RESID 89 (E): H 9.033 9.033 8.810 0.223 RESID 90 (N): N 118.824 118.824 117.847 0.977 RESID 90 (N): HA 4.786 4.786 4.838 -0.052 RESID 90 (N): CA 50.170 50.170 53.063 -2.893 RESID 90 (N): CB 36.696 36.696 40.477 -3.781 RESID 90 (N): H 8.351 8.351 8.288 0.063 RESID 91 (A): N 118.167 118.167 122.118 -3.951 RESID 91 (A): HA 3.752 3.752 3.893 -0.141 RESID 91 (A): CA 51.255 51.255 53.056 -1.801 RESID 91 (A): CB 13.918 13.918 17.661 -3.743 RESID 91 (A): H 8.284 8.284 7.855 0.429 RESID 92 (D): N 118.574 118.574 118.626 -0.052 RESID 92 (D): HA 4.932 4.932 4.835 0.097 RESID 92 (D): CA 50.816 50.816 54.203 -3.387 RESID 92 (D): CB 39.170 39.170 42.849 -3.679 RESID 92 (D): H 8.215 8.215 8.269 -0.054 RESID 93 (V): N 121.604 121.604 121.855 -0.251 RESID 93 (V): HA 4.069 4.069 3.927 0.142 RESID 93 (V): CA 60.454 60.454 63.306 -2.852 RESID 93 (V): CB 28.988 28.988 31.435 -2.447 RESID 93 (V): H 8.440 8.440 8.330 0.110 RESID 94 (Q): N 125.344 125.344 126.622 -1.278 RESID 94 (Q): HA 4.761 4.761 4.863 -0.102 RESID 94 (Q): CA 50.314 50.314 52.953 -2.639 RESID 94 (Q): CB 29.399 29.399 32.059 -2.660 RESID 94 (Q): H 8.958 8.958 7.942 1.016 RESID 95 (V): N 119.370 119.370 117.945 1.425 RESID 95 (V): HA 5.061 5.061 4.555 0.506 RESID 95 (V): CA 57.280 57.280 61.331 -4.051 RESID 95 (V): CB 30.926 30.926 34.526 -3.600 RESID 95 (V): H 8.420 8.420 8.521 -0.101 RESID 96 (F): N 126.219 126.219 126.321 -0.102 RESID 96 (F): HA 5.032 5.032 5.122 -0.090 RESID 96 (F): CA 53.890 53.890 56.602 -2.712 RESID 96 (F): CB 40.503 40.503 43.690 -3.187 RESID 96 (F): H 9.314 9.314 9.194 0.120 RESID 97 (I): N 123.424 123.424 114.756 8.668 RESID 97 (I): HA 4.814 4.814 4.138 0.676 RESID 97 (I): CA 55.066 55.066 57.174 -2.108 RESID 97 (I): CB 37.277 37.277 40.529 -3.252 RESID 97 (I): H 7.613 7.613 6.909 0.704 RESID 98 (P): HA 4.270 4.270 4.354 -0.084 RESID 98 (P): CA 59.998 59.998 62.694 -2.696 RESID 98 (P): CB 29.657 29.657 31.328 -1.671 RESID 99 (Q): N 121.028 121.028 122.642 -1.614 RESID 99 (Q): HA 4.455 4.455 4.403 0.052 RESID 99 (Q): CA 52.620 52.620 54.704 -2.084 RESID 99 (Q): CB 28.443 28.443 31.592 -3.149 RESID 99 (Q): H 8.507 8.507 8.155 0.352 RESID 100 (G): N 110.029 110.029 109.899 0.130 RESID 100 (G): CA 42.628 42.628 45.264 -2.635 RESID 100 (G): H 8.356 8.356 8.539 -0.183 RESID 101 (E): N 120.385 120.385 120.596 -0.211 RESID 101 (E): HA 4.291 4.291 4.532 -0.241 RESID 101 (E): CA 53.751 53.751 55.925 -2.174 RESID 101 (E): CB 27.830 27.830 30.521 -2.691 RESID 101 (E): H 8.378 8.378 8.356 0.022 RESID 102 (I): N 120.838 120.838 118.541 2.297 RESID 102 (I): HA 4.166 4.166 4.466 -0.300 RESID 102 (I): CA 58.368 58.368 60.545 -2.177 RESID 102 (I): CB 36.713 36.713 38.047 -1.333 RESID 102 (I): H 8.168 8.168 7.887 0.281 N HA C CA CB H RESID 3 (Q): -0.335 0.067 ----- ----- -2.752 0.258 RESID 4 (D): 2.199 -0.321 ----- -1.574 -4.140 0.029 RESID 5 (G): -2.996 ----- ----- -2.302 ----- 0.052 RESID 6 (K): 0.449 -0.170 ----- -3.140 -2.951 -0.207 RESID 7 (E): 1.361 -0.216 ----- -2.608 -3.228 0.480 RESID 8 (T): -5.941 -0.103 ----- -3.705 -1.653 -0.438 RESID 9 (T): 0.460 -0.048 ----- -2.447 -2.539 0.033 RESID 10 (T): 1.078 -0.157 ----- -2.629 -3.388 0.419 RESID 11 (I): 6.428 -0.455 ----- -2.491 -5.837 0.597 RESID 12 (R): 1.704 0.174 ----- -3.437 -2.931 -0.172 RESID 13 (L): -0.152 0.231 ----- -3.472 -2.152 -0.304 RESID 14 (I): 0.903 -0.389 ----- -1.468 -1.574 0.031 RESID 15 (N): -1.807 0.177 ----- -4.834 -4.214 0.170 RESID 16 (Q): 1.995 0.372 ----- -2.751 -2.640 0.931 RESID 17 (T): -0.110 0.207 ----- -0.786 -2.056 0.395 RESID 18 (Y): -3.773 -0.350 ----- -1.009 -2.206 -0.988 RESID 19 (F): 2.683 0.001 ----- -2.991 -1.601 1.050 RESID 20 (N): 0.602 -0.573 ----- 0.120 -5.551 0.218 RESID 21 (V): -0.873 0.045 ----- -2.455 -3.835 -0.439 RESID 22 (K): -0.508 0.221 ----- -4.542 0.520 0.976 RESID 23 (N): 1.679 -0.582 ----- -1.841 -4.912 0.352 RESID 24 (I): -4.749 0.535 ----- -3.817 -0.805 0.774 RESID 25 (K): 0.967 0.124 ----- -4.015 -2.367 0.392 RESID 26 (V): 5.844 0.287 ----- -1.829 -4.964 0.178 RESID 27 (T): -2.380 0.102 ----- -4.630 -2.987 0.964 RESID 28 (W): 0.617 -0.030 ----- -2.120 -1.391 0.891 RESID 29 (N): -0.053 -1.213 ----- -2.076 -7.769 0.491 RESID 30 (D): -1.520 -0.096 ----- -2.511 -3.264 0.541 RESID 31 (G): -6.728 ----- ----- -1.254 ----- -0.464 RESID 32 (K): 0.920 -0.374 ----- -2.262 -5.436 -0.071 RESID 33 (E): -3.739 0.039 ----- -2.863 -1.761 -0.459 RESID 34 (Q): -0.448 -0.461 ----- -2.449 -2.479 0.234 RESID 35 (T): 7.714 -0.040 ----- -1.446 -3.881 0.226 RESID 36 (V): 2.462 0.146 ----- -3.826 -1.201 0.489 RESID 37 (N): 0.636 -0.085 ----- -1.011 -2.868 0.137 RESID 38 (T): -0.866 0.077 ----- -3.132 -2.685 -0.018 RESID 39 (L): 1.422 -0.261 ----- -0.736 -2.210 -0.640 RESID 40 (G): 4.114 ----- ----- -2.243 ----- 0.857 RESID 41 (S): -2.506 -0.811 ----- -2.801 -2.448 -0.579 RESID 42 (H): 1.158 0.092 ----- -1.955 -4.938 -1.054 RESID 43 (D): 0.543 0.207 ----- -4.617 -2.158 0.077 RESID 44 (S): -1.700 0.135 ----- -3.092 -1.752 0.044 RESID 45 (I): -0.438 -0.125 ----- -3.444 -3.327 -0.123 RESID 46 (D): -0.355 0.098 ----- -3.132 -2.291 -0.392 RESID 47 (F): -0.587 -0.060 ----- -3.064 -3.479 0.464 RESID 48 (S): -3.809 0.398 ----- -9.427 -1.928 0.305 RESID 49 (S): -1.320 0.173 ----- -3.132 -2.846 -0.155 RESID 50 (D): -0.247 -0.455 ----- -2.078 -2.326 -0.263 RESID 51 (A): -4.239 -0.034 ----- -4.181 -2.104 0.233 RESID 52 (G): -2.343 ----- ----- -3.610 ----- -0.031 RESID 53 (S): -3.928 -0.268 ----- -1.948 -4.852 -0.050 RESID 54 (V): 3.438 0.137 ----- -1.207 -5.771 0.055 RESID 55 (Y): 3.259 0.224 ----- -1.729 -1.987 0.049 RESID 56 (K): 2.209 -0.387 ----- -1.999 -4.061 -0.406 RESID 57 (M): 0.294 0.207 ----- -3.319 -0.955 -0.551 RESID 58 (D): -4.927 0.754 ----- -2.643 1.668 0.936 RESID 59 (V): -3.278 0.737 ----- -4.309 1.468 1.035 RESID 60 (T): -0.032 0.188 ----- -3.655 -1.351 0.068 RESID 61 (G): -4.275 ----- ----- -0.912 ----- -0.456 RESID 62 (T): -3.463 0.074 ----- -2.919 -2.672 0.100 RESID 63 (T): -0.912 0.401 ----- -2.340 -1.806 0.572 RESID 64 (Q): -0.679 -0.170 ----- -3.115 -2.284 -0.757 RESID 65 (S): -3.789 -0.026 ----- -1.828 -2.355 -0.023 RESID 66 (G): 0.507 ----- ----- -3.066 ----- 0.060 RESID 67 (E): -0.122 -0.056 ----- -2.311 -4.001 -0.095 RESID 68 (K): 0.223 -0.124 ----- -2.012 -2.904 0.174 RESID 69 (F): -1.645 0.118 ----- -3.268 -2.813 -0.268 RESID 70 (T): 0.816 0.510 ----- -2.631 -2.453 0.190 RESID 71 (G): 1.881 ----- ----- -1.306 ----- 0.737 RESID 72 (H): 3.970 1.073 ----- -4.474 2.033 0.438 RESID 73 (F): 1.336 0.248 ----- -3.442 -0.238 0.841 RESID 74 (K): 2.259 0.223 ----- -2.716 -3.514 0.478 RESID 75 (G): 1.966 ----- ----- -1.743 ----- 0.149 RESID 76 (L): 0.388 -0.290 ----- -2.316 -3.236 -0.146 RESID 77 (V): 1.331 -0.391 ----- -2.171 -2.312 0.329 RESID 78 (G): 1.209 ----- ----- -2.982 ----- -0.170 RESID 79 (K): -1.023 -0.364 ----- -0.754 -2.682 -0.143 RESID 80 (D): 1.459 -0.288 ----- -2.071 -4.569 0.133 RESID 81 (T): 4.339 -0.520 ----- -0.456 -4.010 -0.060 RESID 82 (R): 7.366 -0.754 ----- -2.287 -4.723 -0.118 RESID 83 (V): 2.301 -0.197 ----- -4.242 -4.398 0.287 RESID 84 (F): -2.146 0.087 ----- -0.810 -0.035 0.300 RESID 85 (I): -2.116 0.281 ----- -3.947 -1.380 0.276 RESID 86 (E): -0.226 -0.037 ----- -3.146 -0.778 0.765 RESID 87 (L): 0.398 -0.339 ----- -2.902 -2.455 -0.005 RESID 88 (D): 3.704 -0.213 ----- -3.583 -4.298 0.315 RESID 89 (E): 0.414 0.095 ----- -3.292 -2.792 0.223 RESID 90 (N): 0.977 -0.052 ----- -2.893 -3.781 0.063 RESID 91 (A): -3.951 -0.141 ----- -1.801 -3.743 0.429 RESID 92 (D): -0.052 0.097 ----- -3.387 -3.679 -0.054 RESID 93 (V): -0.251 0.142 ----- -2.852 -2.447 0.110 RESID 94 (Q): -1.278 -0.102 ----- -2.639 -2.660 1.016 RESID 95 (V): 1.425 0.506 ----- -4.051 -3.600 -0.101 RESID 96 (F): -0.102 -0.090 ----- -2.712 -3.187 0.120 RESID 97 (I): 8.668 0.676 ----- -2.108 -3.252 0.704 RESID 98 (P): ----- -0.084 ----- -2.696 -1.671 ----- RESID 99 (Q): -1.614 0.052 ----- -2.084 -3.149 0.352 RESID 100 (G): 0.130 ----- ----- -2.635 ----- -0.183 RESID 101 (E): -0.211 -0.241 ----- -2.174 -2.691 0.022 RESID 102 (I): 2.297 -0.300 ----- -2.177 -1.333 0.281 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 99 Average Difference: -0.121 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 91 Average Difference: 0.027 +/- 0.349 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: 2.929 ppm Count: 100 Average Difference: 2.661 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 3.185 ppm Count: 91 Average Difference: 2.761 +/- 1.596 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 99 Average Difference: -0.147 +/- 0.442 ppm