For BMRB entry 17579: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 122.228 2.708 RESID 37 (K): HA 4.053 4.053 4.048 0.005 RESID 37 (K): C 172.929 172.929 177.957 -5.028 RESID 37 (K): CA 60.975 60.975 59.010 1.965 RESID 37 (K): CB 32.607 32.607 31.965 0.642 RESID 37 (K): H 7.564 7.564 8.492 -0.928 RESID 38 (K): N 118.300 118.300 118.373 -0.073 RESID 38 (K): HA 4.045 4.045 4.058 -0.013 RESID 38 (K): C 179.361 179.361 178.309 1.052 RESID 38 (K): CA 59.930 59.930 58.574 1.356 RESID 38 (K): CB 32.885 32.885 31.777 1.108 RESID 38 (K): H 8.234 8.234 8.127 0.107 RESID 39 (L): N 122.081 122.081 122.021 0.060 RESID 39 (L): HA 4.135 4.135 3.821 0.314 RESID 39 (L): C 178.433 178.433 178.348 0.085 RESID 39 (L): CA 57.726 57.726 58.134 -0.408 RESID 39 (L): CB 40.588 40.588 41.611 -1.023 RESID 39 (L): H 7.856 7.856 7.832 0.024 RESID 40 (N): N 118.758 118.758 115.754 3.004 RESID 40 (N): HA 3.994 3.994 4.216 -0.222 RESID 40 (N): C 176.246 176.246 177.301 -1.055 RESID 40 (N): CA 57.843 57.843 56.668 1.175 RESID 40 (N): CB 40.430 40.430 38.409 2.021 RESID 40 (N): H 9.241 9.241 7.800 1.441 RESID 41 (K): N 115.665 115.665 120.603 -4.938 RESID 41 (K): HA 3.929 3.929 3.995 -0.066 RESID 41 (K): C 179.318 179.318 178.974 0.344 RESID 41 (K): CA 60.130 60.130 59.444 0.686 RESID 41 (K): CB 32.580 32.580 32.311 0.269 RESID 41 (K): H 7.239 7.239 7.414 -0.175 RESID 42 (K): N 119.038 119.038 119.323 -0.285 RESID 42 (K): HA 4.037 4.037 4.015 0.022 RESID 42 (K): C 180.428 180.428 179.236 1.192 RESID 42 (K): CA 60.178 60.178 59.293 0.885 RESID 42 (K): CB 33.670 33.670 32.280 1.390 RESID 42 (K): H 7.358 7.358 7.980 -0.622 RESID 43 (V): N 122.489 122.489 119.327 3.162 RESID 43 (V): HA 3.263 3.263 3.800 -0.537 RESID 43 (V): C 177.823 177.823 178.208 -0.385 RESID 43 (V): CA 67.836 67.836 67.103 0.733 RESID 43 (V): CB 31.523 31.523 31.507 0.016 RESID 43 (V): H 9.167 9.167 8.459 0.708 RESID 44 (L): N 119.740 119.740 118.503 1.237 RESID 44 (L): HA 3.964 3.964 3.987 -0.023 RESID 44 (L): C 179.700 179.700 178.943 0.757 RESID 44 (L): CA 58.742 58.742 58.608 0.134 RESID 44 (L): CB 41.239 41.239 41.197 0.042 RESID 44 (L): H 8.437 8.437 8.379 0.058 RESID 45 (K): N 119.832 119.832 119.368 0.464 RESID 45 (K): HA 4.013 4.013 4.101 -0.088 RESID 45 (K): C 178.847 178.847 179.273 -0.426 RESID 45 (K): CA 60.146 60.146 59.060 1.086 RESID 45 (K): CB 32.583 32.583 31.630 0.953 RESID 45 (K): H 7.857 7.857 8.268 -0.411 RESID 46 (T): N 116.695 116.695 117.410 -0.715 RESID 46 (T): HA 4.327 4.327 4.070 0.257 RESID 46 (T): C 176.211 176.211 176.740 -0.529 RESID 46 (T): CA 68.237 68.237 66.858 1.379 RESID 46 (T): CB 68.312 68.312 68.769 -0.457 RESID 46 (T): H 7.796 7.796 8.121 -0.325 RESID 47 (V): N 122.013 122.013 122.002 0.011 RESID 47 (V): HA 3.235 3.235 3.670 -0.435 RESID 47 (V): C 177.909 177.909 176.949 0.960 RESID 47 (V): CA 67.838 67.838 65.468 2.370 RESID 47 (V): CB 31.706 31.706 31.284 0.422 RESID 47 (V): H 8.762 8.762 8.169 0.593 RESID 48 (K): N 118.035 118.035 119.596 -1.561 RESID 48 (K): HA 3.828 3.828 3.965 -0.137 RESID 48 (K): CA 59.960 59.960 59.737 0.223 RESID 48 (K): CB 32.837 32.837 32.125 0.712 RESID 48 (K): H 7.492 7.492 7.979 -0.487 RESID 49 (K): N 120.565 120.565 118.624 1.941 RESID 49 (K): HA 3.952 3.952 4.038 -0.086 RESID 49 (K): C 179.608 179.608 178.942 0.666 RESID 49 (K): CA 59.950 59.950 58.990 0.960 RESID 49 (K): CB 33.723 33.723 32.369 1.354 RESID 49 (K): H 7.498 7.498 7.919 -0.421 RESID 50 (A): N 122.192 122.192 121.218 0.974 RESID 50 (A): HA 3.467 3.467 3.722 -0.255 RESID 50 (A): C 179.970 179.970 178.959 1.011 RESID 50 (A): CA 54.950 54.950 54.311 0.639 RESID 50 (A): CB 19.270 19.270 17.843 1.427 RESID 50 (A): H 8.529 8.529 7.834 0.695 RESID 51 (S): N 116.624 116.624 113.482 3.142 RESID 51 (S): HA 4.696 4.696 4.082 0.614 RESID 51 (S): C 178.705 178.705 176.884 1.821 RESID 51 (S): CA 62.206 62.206 61.467 0.739 RESID 51 (S): CB 62.918 62.918 62.939 -0.021 RESID 51 (S): H 8.542 8.542 8.253 0.289 RESID 52 (K): N 124.866 124.866 119.747 5.119 RESID 52 (K): HA 4.051 4.051 4.181 -0.130 RESID 52 (K): C 177.563 177.563 176.290 1.273 RESID 52 (K): CA 59.290 59.290 57.496 1.794 RESID 52 (K): CB 32.104 32.104 32.541 -0.437 RESID 52 (K): H 7.553 7.553 7.458 0.095 RESID 53 (A): N 118.801 118.801 119.536 -0.735 RESID 53 (A): HA 4.280 4.280 4.398 -0.118 RESID 53 (A): C 175.253 175.253 176.574 -1.321 RESID 53 (A): CA 52.222 52.222 51.393 0.829 RESID 53 (A): CB 19.566 19.566 18.424 1.142 RESID 53 (A): H 7.092 7.092 7.056 0.036 RESID 54 (K): N 112.119 112.119 116.245 -4.126 RESID 54 (K): HA 4.027 4.027 3.935 0.092 RESID 54 (K): C 177.191 177.191 175.308 1.883 RESID 54 (K): CA 57.435 57.435 57.358 0.077 RESID 54 (K): CB 28.420 28.420 29.949 -1.529 RESID 54 (K): H 7.644 7.644 7.577 0.067 RESID 55 (N): N 116.236 116.236 113.765 2.471 RESID 55 (N): HA 5.090 5.090 4.930 0.160 RESID 55 (N): C 173.176 173.176 174.353 -1.177 RESID 55 (N): CA 51.617 51.617 52.690 -1.073 RESID 55 (N): CB 40.642 40.642 41.029 -0.387 RESID 55 (N): H 8.099 8.099 7.875 0.224 RESID 56 (V): N 115.268 115.268 115.151 0.117 RESID 56 (V): HA 4.864 4.864 4.520 0.344 RESID 56 (V): C 175.526 175.526 174.150 1.376 RESID 56 (V): CA 61.314 61.314 60.253 1.061 RESID 56 (V): CB 35.532 35.532 33.781 1.751 RESID 56 (V): H 7.621 7.621 7.607 0.014 RESID 57 (K): N 126.903 126.903 124.204 2.699 RESID 57 (K): HA 4.682 4.682 4.814 -0.132 RESID 57 (K): C 175.564 175.564 175.599 -0.035 RESID 57 (K): CA 54.694 54.694 54.213 0.481 RESID 57 (K): CB 33.975 33.975 34.717 -0.742 RESID 57 (K): H 9.006 9.006 8.484 0.522 RESID 58 (R): N 122.053 122.053 122.474 -0.421 RESID 58 (R): HA 4.850 4.850 4.535 0.315 RESID 58 (R): C 176.136 176.136 176.470 -0.334 RESID 58 (R): CA 56.100 56.100 54.277 1.823 RESID 58 (R): CB 33.752 33.752 31.423 2.329 RESID 58 (R): H 8.994 8.994 8.744 0.250 RESID 59 (G): N 110.836 110.836 108.399 2.437 RESID 59 (G): C 173.053 173.053 174.287 -1.234 RESID 59 (G): CA 45.028 45.028 44.574 0.454 RESID 59 (G): H 8.205 8.205 8.367 -0.162 RESID 60 (V): N 119.573 119.573 121.739 -2.166 RESID 60 (V): HA 4.117 4.117 3.615 0.502 RESID 60 (V): C 176.366 176.366 177.036 -0.670 RESID 60 (V): CA 67.542 67.542 65.980 1.562 RESID 60 (V): CB 32.147 32.147 32.027 0.120 RESID 60 (V): H 8.219 8.219 8.617 -0.398 RESID 61 (K): N 117.987 117.987 118.910 -0.923 RESID 61 (K): HA 3.896 3.896 3.989 -0.093 RESID 61 (K): C 180.230 180.230 178.608 1.622 RESID 61 (K): CA 60.492 60.492 60.132 0.360 RESID 61 (K): CB 32.356 32.356 31.893 0.463 RESID 61 (K): H 8.112 8.112 8.384 -0.272 RESID 62 (E): N 117.610 117.610 118.832 -1.222 RESID 62 (E): HA 3.937 3.937 4.055 -0.118 RESID 62 (E): C 180.103 180.103 179.156 0.947 RESID 62 (E): CA 59.119 59.119 59.553 -0.434 RESID 62 (E): CB 30.052 30.052 29.038 1.014 RESID 62 (E): H 8.493 8.493 8.438 0.055 RESID 63 (V): N 120.585 120.585 120.797 -0.212 RESID 63 (V): HA 3.478 3.478 3.869 -0.391 RESID 63 (V): C 176.970 176.970 177.922 -0.952 RESID 63 (V): CA 68.197 68.197 67.549 0.648 RESID 63 (V): CB 31.632 31.632 32.064 -0.432 RESID 63 (V): H 8.241 8.241 8.115 0.126 RESID 64 (V): N 118.622 118.622 119.200 -0.578 RESID 64 (V): HA 3.333 3.333 3.621 -0.288 RESID 64 (V): C 177.709 177.709 177.609 0.100 RESID 64 (V): CA 67.751 67.751 66.371 1.380 RESID 64 (V): CB 31.553 31.553 31.787 -0.234 RESID 64 (V): H 8.510 8.510 7.919 0.591 RESID 65 (K): N 118.138 118.138 119.632 -1.494 RESID 65 (K): HA 3.855 3.855 3.976 -0.121 RESID 65 (K): C 178.693 178.693 178.529 0.164 RESID 65 (K): CA 59.986 59.986 59.782 0.204 RESID 65 (K): CB 32.800 32.800 32.254 0.546 RESID 65 (K): H 7.533 7.533 8.193 -0.660 RESID 66 (A): N 120.585 120.585 122.051 -1.466 RESID 66 (A): HA 4.049 4.049 4.123 -0.074 RESID 66 (A): C 179.745 179.745 179.044 0.701 RESID 66 (A): CA 55.288 55.288 54.477 0.811 RESID 66 (A): CB 19.207 19.207 18.108 1.099 RESID 66 (A): H 7.489 7.489 7.812 -0.323 RESID 67 (L): N 119.402 119.402 114.729 4.673 RESID 67 (L): HA 3.976 3.976 4.197 -0.221 RESID 67 (L): C 180.917 180.917 178.487 2.430 RESID 67 (L): CA 58.115 58.115 57.000 1.115 RESID 67 (L): CB 42.554 42.554 41.987 0.567 RESID 67 (L): H 8.332 8.332 7.627 0.705 RESID 68 (R): N 116.408 116.408 119.804 -3.396 RESID 68 (R): HA 3.787 3.787 4.133 -0.346 RESID 68 (R): C 178.472 178.472 177.988 0.484 RESID 68 (R): CA 59.581 59.581 58.466 1.115 RESID 68 (R): CB 29.946 29.946 30.484 -0.538 RESID 68 (R): H 8.147 8.147 7.993 0.154 RESID 69 (K): N 117.866 117.866 117.723 0.143 RESID 69 (K): HA 4.232 4.232 4.233 -0.001 RESID 69 (K): C 177.005 177.005 177.198 -0.193 RESID 69 (K): CA 56.788 56.788 56.572 0.216 RESID 69 (K): CB 33.008 33.008 32.496 0.512 RESID 69 (K): H 7.606 7.606 8.163 -0.557 RESID 70 (G): N 106.799 106.799 105.864 0.935 RESID 70 (G): C 175.547 175.547 174.371 1.176 RESID 70 (G): CA 45.969 45.969 45.297 0.672 RESID 70 (G): H 7.678 7.678 8.337 -0.659 RESID 71 (E): N 119.492 119.492 121.910 -2.418 RESID 71 (E): HA 4.199 4.199 4.304 -0.105 RESID 71 (E): C 175.625 175.625 175.421 0.204 RESID 71 (E): CA 57.696 57.696 55.193 2.503 RESID 71 (E): CB 29.620 29.620 28.070 1.550 RESID 71 (E): H 7.686 7.686 8.542 -0.856 RESID 72 (K): N 118.433 118.433 121.821 -3.388 RESID 72 (K): HA 4.863 4.863 4.480 0.383 RESID 72 (K): C 175.983 175.983 176.114 -0.131 RESID 72 (K): CA 54.299 54.299 54.501 -0.202 RESID 72 (K): CB 35.140 35.140 34.117 1.023 RESID 72 (K): H 8.202 8.202 7.827 0.375 RESID 73 (G): N 104.719 104.719 107.563 -2.844 RESID 73 (G): C 172.071 172.071 173.171 -1.100 RESID 73 (G): CA 46.798 46.798 45.894 0.904 RESID 73 (G): H 7.214 7.214 8.897 -1.683 RESID 74 (L): N 125.471 125.471 122.912 2.559 RESID 74 (L): HA 4.992 4.992 4.928 0.064 RESID 74 (L): C 174.651 174.651 174.609 0.042 RESID 74 (L): CA 54.686 54.686 55.048 -0.362 RESID 74 (L): CB 47.360 47.360 45.991 1.369 RESID 74 (L): H 8.930 8.930 8.163 0.767 RESID 75 (V): N 130.975 130.975 127.868 3.107 RESID 75 (V): HA 4.649 4.649 4.027 0.622 RESID 75 (V): C 173.868 173.868 175.483 -1.615 RESID 75 (V): CA 62.513 62.513 61.825 0.688 RESID 75 (V): CB 32.856 32.856 30.971 1.885 RESID 75 (V): H 8.549 8.549 8.861 -0.312 RESID 76 (V): N 127.452 127.452 128.557 -1.105 RESID 76 (V): HA 4.645 4.645 4.379 0.266 RESID 76 (V): C 173.931 173.931 175.414 -1.483 RESID 76 (V): CA 61.015 61.015 62.223 -1.208 RESID 76 (V): CB 33.844 33.844 31.244 2.600 RESID 76 (V): H 8.754 8.754 8.431 0.323 RESID 77 (I): N 126.301 126.301 128.235 -1.934 RESID 77 (I): HA 4.455 4.455 5.159 -0.704 RESID 77 (I): C 174.965 174.965 175.082 -0.117 RESID 77 (I): CA 59.842 59.842 57.729 2.113 RESID 77 (I): CB 40.257 40.257 40.700 -0.443 RESID 77 (I): H 8.530 8.530 9.071 -0.541 RESID 78 (A): N 128.716 128.716 129.558 -0.842 RESID 78 (A): HA 4.469 4.469 4.863 -0.394 RESID 78 (A): C 177.979 177.979 179.047 -1.068 RESID 78 (A): CA 52.398 52.398 50.959 1.439 RESID 78 (A): CB 19.600 19.600 18.741 0.859 RESID 78 (A): H 8.538 8.538 8.276 0.262 RESID 79 (G): N 104.343 104.343 112.639 -8.296 RESID 79 (G): C 173.472 173.472 174.781 -1.309 RESID 79 (G): CA 46.239 46.239 47.053 -0.814 RESID 79 (G): H 9.090 9.090 8.373 0.717 RESID 80 (D): N 118.154 118.154 119.182 -1.028 RESID 80 (D): HA 4.855 4.855 4.544 0.311 RESID 80 (D): C 176.500 176.500 175.981 0.519 RESID 80 (D): CA 52.804 52.804 55.270 -2.466 RESID 80 (D): CB 39.410 39.410 41.450 -2.040 RESID 80 (D): H 8.603 8.603 8.538 0.065 RESID 81 (I): N 118.477 118.477 121.303 -2.826 RESID 81 (I): HA 4.073 4.073 4.341 -0.268 RESID 81 (I): C 173.822 173.822 173.783 0.039 RESID 81 (I): CA 59.882 59.882 60.589 -0.707 RESID 81 (I): CB 39.136 39.136 39.199 -0.063 RESID 81 (I): H 6.846 6.846 7.350 -0.504 RESID 82 (S): N 117.552 117.552 120.999 -3.447 RESID 82 (S): HA 4.628 4.628 4.735 -0.107 RESID 82 (S): C 176.920 176.920 172.650 4.270 RESID 82 (S): CA 55.444 55.444 55.336 0.108 RESID 82 (S): CB 65.268 65.268 64.187 1.081 RESID 82 (S): H 7.774 7.774 8.331 -0.557 RESID 83 (P): HA 4.259 4.259 4.512 -0.253 RESID 83 (P): CA 62.312 62.312 62.505 -0.193 RESID 83 (P): CB 30.564 30.564 32.285 -1.720 RESID 84 (A): N 122.207 122.207 120.640 1.567 RESID 84 (A): HA 3.978 3.978 4.019 -0.041 RESID 84 (A): C 178.699 178.699 179.570 -0.871 RESID 84 (A): CA 54.704 54.704 54.747 -0.043 RESID 84 (A): CB 19.393 19.393 18.348 1.045 RESID 84 (A): H 8.091 8.091 8.552 -0.461 RESID 85 (D): N 113.440 113.440 118.856 -5.416 RESID 85 (D): HA 4.338 4.338 4.409 -0.071 RESID 85 (D): C 177.723 177.723 178.261 -0.538 RESID 85 (D): CA 56.203 56.203 57.674 -1.471 RESID 85 (D): CB 40.562 40.562 40.359 0.203 RESID 85 (D): H 8.148 8.148 8.479 -0.331 RESID 86 (V): N 116.604 116.604 119.887 -3.283 RESID 86 (V): HA 3.925 3.925 3.839 0.086 RESID 86 (V): C 176.966 176.966 177.014 -0.048 RESID 86 (V): CA 65.241 65.241 65.039 0.202 RESID 86 (V): CB 32.467 32.467 32.031 0.436 RESID 86 (V): H 7.538 7.538 7.432 0.106 RESID 87 (I): N 108.211 108.211 119.753 -11.542 RESID 87 (I): HA 4.565 4.565 3.842 0.723 RESID 87 (I): C 178.116 178.116 177.621 0.495 RESID 87 (I): CA 60.165 60.165 63.329 -3.164 RESID 87 (I): CB 41.048 41.048 36.845 4.203 RESID 87 (I): H 7.283 7.283 8.011 -0.728 RESID 88 (S): N 116.088 116.088 114.829 1.259 RESID 88 (S): HA 4.538 4.538 4.347 0.191 RESID 88 (S): CA 61.852 61.852 60.283 1.569 RESID 88 (S): CB 62.604 62.604 63.665 -1.061 RESID 88 (S): H 7.845 7.845 7.833 0.012 RESID 89 (H): N 121.004 121.004 122.147 -1.143 RESID 89 (H): HA 4.590 4.590 4.478 0.112 RESID 89 (H): C 176.530 176.530 177.356 -0.826 RESID 89 (H): CA 56.554 56.554 58.890 -2.336 RESID 89 (H): CB 33.261 33.261 30.492 2.769 RESID 89 (H): H 8.450 8.450 8.115 0.335 RESID 90 (I): N 123.909 123.909 121.353 2.556 RESID 90 (I): HA 4.583 4.583 3.556 1.027 RESID 90 (I): CA 62.230 62.230 67.441 -5.211 RESID 90 (I): CB 42.418 42.418 35.742 6.676 RESID 90 (I): H 8.142 8.142 8.335 -0.193 RESID 91 (P): HA 2.974 2.974 4.315 -1.341 RESID 91 (P): C 177.132 177.132 178.746 -1.614 RESID 91 (P): CA 66.917 66.917 65.892 1.025 RESID 91 (P): CB 31.519 31.519 31.141 0.378 RESID 92 (V): N 114.761 114.761 119.785 -5.024 RESID 92 (V): HA 3.570 3.570 3.716 -0.146 RESID 92 (V): C 177.995 177.995 178.042 -0.047 RESID 92 (V): CA 66.358 66.358 66.402 -0.044 RESID 92 (V): CB 31.694 31.694 31.549 0.145 RESID 92 (V): H 6.505 6.505 7.296 -0.791 RESID 93 (L): N 120.572 120.572 118.499 2.073 RESID 93 (L): HA 4.200 4.200 4.046 0.154 RESID 93 (L): C 180.452 180.452 178.456 1.996 RESID 93 (L): CA 57.938 57.938 58.201 -0.263 RESID 93 (L): CB 43.394 43.394 40.804 2.590 RESID 93 (L): H 7.432 7.432 8.084 -0.652 RESID 94 (C): N 117.330 117.330 119.326 -1.996 RESID 94 (C): HA 3.827 3.827 4.107 -0.280 RESID 94 (C): C 177.986 177.986 176.084 1.902 RESID 94 (C): CA 65.483 65.483 63.769 1.714 RESID 94 (C): CB 26.552 26.552 27.271 -0.719 RESID 94 (C): H 8.423 8.423 8.086 0.337 RESID 95 (E): N 120.766 120.766 119.371 1.395 RESID 95 (E): HA 3.512 3.512 4.131 -0.619 RESID 95 (E): C 180.736 180.736 177.390 3.346 RESID 95 (E): CA 59.909 59.909 58.619 1.290 RESID 95 (E): CB 29.108 29.108 29.481 -0.373 RESID 95 (E): H 8.237 8.237 7.961 0.276 RESID 96 (D): N 120.591 120.591 118.898 1.693 RESID 96 (D): HA 4.311 4.311 4.540 -0.229 RESID 96 (D): C 178.004 178.004 177.494 0.510 RESID 96 (D): CA 57.549 57.549 56.042 1.507 RESID 96 (D): CB 41.083 41.083 41.402 -0.319 RESID 96 (D): H 8.345 8.345 7.910 0.435 RESID 97 (H): N 115.844 115.844 116.153 -0.309 RESID 97 (H): HA 4.575 4.575 4.810 -0.235 RESID 97 (H): C 173.728 173.728 174.469 -0.741 RESID 97 (H): CA 57.418 57.418 55.795 1.623 RESID 97 (H): CB 30.067 30.067 32.216 -2.149 RESID 97 (H): H 7.663 7.663 7.955 -0.292 RESID 98 (S): N 114.813 114.813 114.527 0.286 RESID 98 (S): HA 4.097 4.097 4.159 -0.062 RESID 98 (S): C 173.789 173.789 173.883 -0.094 RESID 98 (S): CA 59.255 59.255 59.148 0.107 RESID 98 (S): CB 61.602 61.602 60.797 0.805 RESID 98 (S): H 7.861 7.861 8.166 -0.305 RESID 99 (V): N 123.227 123.227 122.860 0.367 RESID 99 (V): HA 4.157 4.157 4.289 -0.132 RESID 99 (V): C 174.345 174.345 174.645 -0.300 RESID 99 (V): CA 58.923 58.923 60.308 -1.385 RESID 99 (V): CB 35.133 35.133 33.473 1.660 RESID 99 (V): H 8.603 8.603 7.452 1.151 RESID 100 (P): HA 4.260 4.260 4.417 -0.157 RESID 100 (P): C 173.335 173.335 175.109 -1.774 RESID 100 (P): CA 63.165 63.165 63.010 0.156 RESID 100 (P): CB 32.083 32.083 29.950 2.133 RESID 101 (Y): N 114.840 114.840 124.393 -9.553 RESID 101 (Y): HA 5.900 5.900 4.726 1.174 RESID 101 (Y): C 170.503 170.503 173.494 -2.991 RESID 101 (Y): CA 53.986 53.986 56.052 -2.066 RESID 101 (Y): CB 41.998 41.998 40.663 1.335 RESID 101 (Y): H 6.219 6.219 7.929 -1.710 RESID 102 (I): N 112.118 112.118 126.819 -14.701 RESID 102 (I): HA 4.488 4.488 4.019 0.469 RESID 102 (I): C 171.963 171.963 173.265 -1.302 RESID 102 (I): CA 55.343 55.343 58.440 -3.097 RESID 102 (I): CB 43.317 43.317 41.940 1.377 RESID 102 (I): H 7.954 7.954 8.755 -0.801 RESID 103 (F): N 122.272 122.272 123.318 -1.046 RESID 103 (F): HA 5.945 5.945 5.292 0.653 RESID 103 (F): C 176.374 176.374 174.128 2.246 RESID 103 (F): CA 56.520 56.520 55.001 1.519 RESID 103 (F): CB 40.518 40.518 41.172 -0.654 RESID 103 (F): H 8.087 8.087 7.525 0.562 RESID 104 (I): N 114.672 114.672 116.110 -1.438 RESID 104 (I): HA 2.991 2.991 4.769 -1.778 RESID 104 (I): C 175.387 175.387 173.976 1.411 RESID 104 (I): CA 57.903 57.903 58.253 -0.350 RESID 104 (I): CB 38.207 38.207 40.349 -2.142 RESID 104 (I): H 8.847 8.847 9.235 -0.388 RESID 105 (P): HA 3.918 3.918 4.757 -0.839 RESID 105 (P): C 177.442 177.442 176.019 1.423 RESID 105 (P): CA 64.823 64.823 63.140 1.683 RESID 105 (P): CB 35.906 35.906 30.516 5.390 RESID 106 (S): N 113.113 113.113 117.965 -4.852 RESID 106 (S): HA 4.261 4.261 4.576 -0.315 RESID 106 (S): C 175.111 175.111 174.720 0.391 RESID 106 (S): CA 60.111 60.111 58.420 1.690 RESID 106 (S): CB 63.687 63.687 65.389 -1.702 RESID 106 (S): H 7.904 7.904 8.076 -0.172 RESID 107 (K): N 119.830 119.830 125.500 -5.670 RESID 107 (K): HA 4.187 4.187 3.948 0.239 RESID 107 (K): CA 58.783 58.783 60.294 -1.511 RESID 107 (K): CB 30.951 30.951 32.527 -1.576 RESID 107 (K): H 8.314 8.314 8.790 -0.476 RESID 108 (Q): N 123.860 123.860 117.880 5.980 RESID 108 (Q): HA 4.001 4.001 4.085 -0.084 RESID 108 (Q): CA 58.831 58.831 58.985 -0.154 RESID 108 (Q): CB 28.451 28.451 27.884 0.567 RESID 108 (Q): H 8.510 8.510 8.662 -0.151 RESID 109 (D): N 121.145 121.145 120.872 0.273 RESID 109 (D): HA 4.389 4.389 4.433 -0.044 RESID 109 (D): C 178.552 178.552 178.423 0.129 RESID 109 (D): H 7.966 7.966 7.698 0.268 RESID 110 (L): N 121.098 121.098 120.947 0.151 RESID 110 (L): HA 3.955 3.955 4.096 -0.141 RESID 110 (L): C 178.953 178.953 179.318 -0.365 RESID 110 (L): CA 56.538 56.538 57.835 -1.297 RESID 110 (L): CB 40.845 40.845 41.340 -0.495 RESID 110 (L): H 7.932 7.932 8.313 -0.381 RESID 111 (G): N 105.659 105.659 106.243 -0.584 RESID 111 (G): C 175.510 175.510 175.654 -0.144 RESID 111 (G): CA 47.037 47.037 46.718 0.319 RESID 111 (G): H 8.006 8.006 8.609 -0.603 RESID 112 (A): N 122.987 122.987 123.559 -0.572 RESID 112 (A): HA 4.112 4.112 4.023 0.089 RESID 112 (A): C 179.350 179.350 178.609 0.741 RESID 112 (A): CA 53.930 53.930 54.401 -0.471 RESID 112 (A): CB 18.727 18.727 18.414 0.313 RESID 112 (A): H 7.824 7.824 7.947 -0.123 RESID 113 (A): N 121.466 121.466 120.319 1.147 RESID 113 (A): HA 4.189 4.189 4.284 -0.095 RESID 113 (A): C 177.368 177.368 179.197 -1.829 RESID 113 (A): CA 53.750 53.750 53.662 0.088 RESID 113 (A): CB 19.231 19.231 19.068 0.163 RESID 113 (A): H 7.785 7.785 7.835 -0.050 RESID 114 (G): N 104.016 104.016 107.297 -3.281 RESID 114 (G): CA 45.256 45.256 45.519 -0.263 RESID 114 (G): H 7.742 7.742 8.236 -0.494 RESID 115 (A): HA 4.100 4.100 4.522 -0.422 RESID 115 (A): C 176.526 176.526 176.888 -0.362 RESID 115 (A): CA 53.482 53.482 52.016 1.466 RESID 115 (A): CB 19.825 19.825 20.113 -0.288 RESID 116 (T): N 116.236 116.236 116.488 -0.252 RESID 116 (T): HA 4.718 4.718 4.106 0.612 RESID 116 (T): CA 57.275 57.275 64.678 -7.403 RESID 116 (T): CB 64.878 64.878 68.839 -3.961 RESID 116 (T): H 8.068 8.068 8.522 -0.454 RESID 119 (P): HA 4.072 4.072 4.579 -0.507 RESID 119 (P): CB 32.154 32.154 32.262 -0.108 RESID 120 (T): N 119.680 119.680 114.171 5.509 RESID 120 (T): C 175.333 175.333 173.662 1.671 RESID 120 (T): CB 71.769 71.769 70.564 1.205 RESID 120 (T): H 8.002 8.002 8.069 -0.067 RESID 121 (S): N 115.589 115.589 114.565 1.024 RESID 121 (S): HA 4.325 4.325 4.706 -0.381 RESID 121 (S): C 172.929 172.929 173.667 -0.738 RESID 121 (S): CA 59.722 59.722 58.715 1.008 RESID 121 (S): CB 64.608 64.608 64.351 0.257 RESID 121 (S): H 7.335 7.335 8.446 -1.111 RESID 122 (V): N 116.044 116.044 118.115 -2.071 RESID 122 (V): HA 5.200 5.200 4.665 0.535 RESID 122 (V): C 172.465 172.465 173.951 -1.486 RESID 122 (V): CA 59.819 59.819 61.217 -1.398 RESID 122 (V): CB 33.368 33.368 33.025 0.343 RESID 122 (V): H 7.152 7.152 7.311 -0.159 RESID 123 (V): N 119.350 119.350 125.099 -5.749 RESID 123 (V): HA 5.091 5.091 4.499 0.592 RESID 123 (V): C 173.214 173.214 174.131 -0.917 RESID 123 (V): CA 59.219 59.219 60.787 -1.568 RESID 123 (V): CB 36.362 36.362 36.393 -0.031 RESID 123 (V): H 8.851 8.851 8.670 0.181 RESID 124 (F): N 122.568 122.568 125.387 -2.819 RESID 124 (F): HA 5.613 5.613 5.213 0.400 RESID 124 (F): C 174.887 174.887 174.992 -0.105 RESID 124 (F): CA 52.961 52.961 56.149 -3.188 RESID 124 (F): CB 42.788 42.788 42.016 0.772 RESID 124 (F): H 9.051 9.051 9.158 -0.107 RESID 125 (I): N 127.707 127.707 127.001 0.706 RESID 125 (I): HA 4.264 4.264 4.304 -0.040 RESID 125 (I): C 173.870 173.870 175.673 -1.803 RESID 125 (I): CA 61.789 61.789 60.393 1.396 RESID 125 (I): CB 39.785 39.785 38.287 1.498 RESID 125 (I): H 9.477 9.477 9.398 0.079 RESID 126 (V): N 126.579 126.579 119.152 7.427 RESID 126 (V): HA 4.566 4.566 4.887 -0.321 RESID 126 (V): C 173.829 173.829 174.034 -0.205 RESID 126 (V): CA 58.701 58.701 59.054 -0.353 RESID 126 (V): CB 32.989 32.989 32.879 0.110 RESID 126 (V): H 8.149 8.149 9.062 -0.913 RESID 127 (P): HA 4.035 4.035 4.704 -0.669 RESID 127 (P): C 177.766 177.766 175.994 1.772 RESID 127 (P): CA 63.684 63.684 63.069 0.615 RESID 127 (P): CB 32.178 32.178 29.841 2.337 RESID 128 (G): N 108.618 108.618 109.714 -1.096 RESID 128 (G): CA 45.787 45.787 44.724 1.063 RESID 128 (G): H 7.970 7.970 8.154 -0.184 RESID 129 (S): N 113.620 113.620 119.354 -5.734 RESID 129 (S): HA 4.317 4.317 4.702 -0.385 RESID 129 (S): C 180.379 180.379 174.015 6.364 RESID 129 (S): CA 58.566 58.566 57.310 1.256 RESID 129 (S): H 7.952 7.952 8.363 -0.411 RESID 130 (N): N 120.775 120.775 122.391 -1.616 RESID 130 (N): HA 3.964 3.964 4.686 -0.722 RESID 130 (N): C 178.664 178.664 176.466 2.198 RESID 130 (N): CA 57.689 57.689 55.567 2.122 RESID 130 (N): CB 42.288 42.288 38.788 3.500 RESID 130 (N): H 8.300 8.300 8.932 -0.632 RESID 131 (K): N 119.316 119.316 120.239 -0.923 RESID 131 (K): HA 4.095 4.095 4.301 -0.206 RESID 131 (K): C 178.290 178.290 178.585 -0.295 RESID 131 (K): CA 59.062 59.062 58.285 0.777 RESID 131 (K): CB 29.745 29.745 32.414 -2.669 RESID 131 (K): H 7.896 7.896 8.257 -0.361 RESID 132 (K): N 117.523 117.523 120.590 -3.067 RESID 132 (K): C 176.927 176.927 179.311 -2.384 RESID 132 (K): CA 58.555 58.555 59.245 -0.690 RESID 132 (K): CB 30.578 30.578 31.969 -1.391 RESID 132 (K): H 7.791 7.791 8.419 -0.628 RESID 133 (K): HA 4.236 4.236 4.082 0.154 RESID 133 (K): C 176.606 176.606 177.262 -0.656 RESID 133 (K): CA 57.225 57.225 59.024 -1.799 RESID 133 (K): CB 33.151 33.151 32.248 0.903 RESID 134 (D): N 120.311 120.311 116.691 3.620 RESID 134 (D): HA 4.584 4.584 4.843 -0.259 RESID 134 (D): C 176.899 176.899 175.497 1.402 RESID 134 (D): CA 54.402 54.402 53.440 0.962 RESID 134 (D): CB 41.568 41.568 41.850 -0.282 RESID 134 (D): H 8.267 8.267 7.746 0.521 RESID 135 (G): N 108.751 108.751 107.473 1.278 RESID 135 (G): C 174.683 174.683 173.905 0.778 RESID 135 (G): CA 45.985 45.985 44.175 1.810 RESID 135 (G): H 8.235 8.235 7.350 0.885 RESID 136 (K): N 120.306 120.306 122.624 -2.318 RESID 136 (K): HA 4.279 4.279 4.181 0.098 RESID 136 (K): C 175.145 175.145 175.783 -0.638 RESID 136 (K): CA 56.875 56.875 55.504 1.371 RESID 136 (K): CB 32.987 32.987 30.555 2.432 RESID 136 (K): H 8.148 8.148 8.581 -0.433 RESID 137 (N): N 118.958 118.958 121.067 -2.109 RESID 137 (N): HA 4.707 4.707 4.960 -0.253 RESID 137 (N): C 175.849 175.849 174.912 0.937 RESID 137 (N): CA 53.816 53.816 52.316 1.500 RESID 137 (N): CB 39.070 39.070 41.447 -2.377 RESID 137 (N): H 8.406 8.406 7.896 0.510 RESID 138 (K): N 121.782 121.782 121.267 0.515 RESID 138 (K): HA 4.255 4.255 4.019 0.236 RESID 138 (K): CA 56.641 56.641 59.087 -2.446 RESID 138 (K): CB 32.911 32.911 31.747 1.164 RESID 138 (K): H 8.316 8.316 8.719 -0.403 RESID 139 (E): N 121.053 121.053 119.927 1.126 RESID 139 (E): CA 57.449 57.449 59.537 -2.088 RESID 139 (E): CB 29.983 29.983 29.152 0.831 RESID 139 (E): H 8.459 8.459 8.781 -0.322 RESID 141 (E): N 122.191 122.191 119.671 2.520 RESID 141 (E): HA 4.268 4.268 4.060 0.208 RESID 141 (E): CA 64.025 64.025 59.208 4.817 RESID 141 (E): CB 32.117 32.117 29.386 2.731 RESID 141 (E): H 8.291 8.291 8.513 -0.222 RESID 142 (Y): N 115.802 115.802 120.956 -5.154 RESID 142 (Y): HA 4.996 4.996 3.972 1.024 RESID 142 (Y): C 175.381 175.381 177.383 -2.002 RESID 142 (Y): CA 57.581 57.581 61.804 -4.223 RESID 142 (Y): CB 39.533 39.533 38.303 1.230 RESID 142 (Y): H 7.344 7.344 8.942 -1.598 RESID 143 (K): N 123.473 123.473 118.927 4.546 RESID 143 (K): HA 3.628 3.628 3.497 0.131 RESID 143 (K): C 177.659 177.659 178.601 -0.942 RESID 143 (K): CA 59.988 59.988 60.001 -0.013 RESID 143 (K): CB 32.294 32.294 32.204 0.090 RESID 143 (K): H 7.376 7.376 8.302 -0.926 RESID 144 (E): N 118.799 118.799 118.949 -0.150 RESID 144 (E): HA 4.048 4.048 4.026 0.022 RESID 144 (E): C 179.583 179.583 178.998 0.585 RESID 144 (E): CA 60.200 60.200 59.212 0.988 RESID 144 (E): CB 29.237 29.237 29.314 -0.077 RESID 144 (E): H 8.558 8.558 8.067 0.491 RESID 145 (S): N 116.121 116.121 116.720 -0.599 RESID 145 (S): HA 4.319 4.319 4.083 0.236 RESID 145 (S): C 176.522 176.522 176.723 -0.201 RESID 145 (S): CA 61.990 61.990 62.065 -0.074 RESID 145 (S): CB 63.293 63.293 63.196 0.097 RESID 145 (S): H 8.094 8.094 8.264 -0.170 RESID 146 (F): N 122.311 122.311 122.211 0.100 RESID 146 (F): HA 4.021 4.021 4.053 -0.032 RESID 146 (F): C 176.001 176.001 176.726 -0.725 RESID 146 (F): CA 62.504 62.504 59.974 2.530 RESID 146 (F): CB 39.861 39.861 38.633 1.228 RESID 146 (F): H 8.536 8.536 8.586 -0.050 RESID 147 (N): N 117.908 117.908 117.102 0.806 RESID 147 (N): HA 4.252 4.252 4.134 0.118 RESID 147 (N): C 178.315 178.315 177.451 0.864 RESID 147 (N): CA 56.226 56.226 56.638 -0.412 RESID 147 (N): CB 37.990 37.990 38.450 -0.460 RESID 147 (N): H 8.795 8.795 8.636 0.159 RESID 148 (E): N 119.868 119.868 120.078 -0.210 RESID 148 (E): HA 4.024 4.024 3.994 0.030 RESID 148 (E): C 179.410 179.410 178.709 0.701 RESID 148 (E): CA 59.710 59.710 59.540 0.170 RESID 148 (E): CB 30.063 30.063 29.582 0.481 RESID 148 (E): H 7.764 7.764 7.780 -0.016 RESID 149 (V): N 119.684 119.684 118.378 1.306 RESID 149 (V): HA 3.544 3.544 3.678 -0.134 RESID 149 (V): C 177.613 177.613 178.141 -0.528 RESID 149 (V): CA 66.977 66.977 65.648 1.329 RESID 149 (V): CB 30.605 30.605 30.473 0.132 RESID 149 (V): H 7.973 7.973 8.018 -0.045 RESID 150 (V): N 119.782 119.782 120.971 -1.189 RESID 150 (V): HA 3.164 3.164 3.348 -0.184 RESID 150 (V): C 177.499 177.499 178.103 -0.604 RESID 150 (V): CA 68.301 68.301 66.682 1.619 RESID 150 (V): CB 31.483 31.483 30.141 1.342 RESID 150 (V): H 8.452 8.452 8.468 -0.016 RESID 151 (K): N 118.842 118.842 119.355 -0.513 RESID 151 (K): HA 4.024 4.024 3.835 0.189 RESID 151 (K): C 179.862 179.862 178.901 0.961 RESID 151 (K): CA 59.947 59.947 59.627 0.320 RESID 151 (K): CB 32.481 32.481 31.854 0.627 RESID 151 (K): H 7.595 7.595 7.717 -0.122 RESID 152 (E): N 120.243 120.243 119.458 0.785 RESID 152 (E): HA 4.052 4.052 4.035 0.017 RESID 152 (E): C 179.528 179.528 178.964 0.564 RESID 152 (E): CA 60.178 60.178 59.395 0.783 RESID 152 (E): CB 29.949 29.949 29.244 0.705 RESID 152 (E): H 7.513 7.513 7.981 -0.468 RESID 153 (V): N 120.596 120.596 119.313 1.283 RESID 153 (V): HA 3.464 3.464 3.605 -0.141 RESID 153 (V): C 177.984 177.984 178.215 -0.231 RESID 153 (V): CA 68.047 68.047 66.006 2.041 RESID 153 (V): CB 32.056 32.056 30.946 1.110 RESID 153 (V): H 8.649 8.649 7.712 0.937 RESID 154 (Q): N 118.317 118.317 119.158 -0.841 RESID 154 (Q): HA 3.986 3.986 4.003 -0.017 RESID 154 (Q): C 178.984 178.984 178.319 0.665 RESID 154 (Q): CA 59.716 59.716 58.316 1.400 RESID 154 (Q): CB 28.261 28.261 28.785 -0.524 RESID 154 (Q): H 8.947 8.947 7.940 1.007 RESID 155 (A): N 120.688 120.688 121.941 -1.253 RESID 155 (A): HA 3.484 3.484 4.113 -0.629 RESID 155 (A): C 180.759 180.759 178.155 2.604 RESID 155 (A): CA 55.257 55.257 53.944 1.313 RESID 155 (A): CB 18.446 18.446 19.255 -0.809 RESID 155 (A): H 7.494 7.494 7.803 -0.309 N HA C CA CB H RESID 38 (K): -0.073 -0.013 1.052 1.356 1.108 0.107 RESID 39 (L): 0.060 0.314 0.085 -0.408 -1.023 0.024 RESID 40 (N): 3.004 -0.222 -1.055 1.175 2.021 1.441 RESID 41 (K): -4.938 -0.066 0.344 0.686 0.269 -0.175 RESID 42 (K): -0.285 0.022 1.192 0.885 1.390 -0.622 RESID 43 (V): 3.162 -0.537 -0.385 0.733 0.016 0.708 RESID 44 (L): 1.237 -0.023 0.757 0.134 0.042 0.058 RESID 45 (K): 0.464 -0.088 -0.426 1.086 0.953 -0.411 RESID 46 (T): -0.715 0.257 -0.529 1.379 -0.457 -0.325 RESID 47 (V): 0.011 -0.435 0.960 2.370 0.422 0.593 RESID 48 (K): -1.561 -0.137 ----- 0.223 0.712 -0.487 RESID 49 (K): 1.941 -0.086 0.666 0.960 1.354 -0.421 RESID 50 (A): 0.974 -0.255 1.011 0.639 1.427 0.695 RESID 51 (S): 3.142 0.614 1.821 0.739 -0.021 0.289 RESID 52 (K): 5.119 -0.130 1.273 1.794 -0.437 0.095 RESID 53 (A): -0.735 -0.118 -1.321 0.829 1.142 0.036 RESID 54 (K): -4.126 0.092 1.883 0.077 -1.529 0.067 RESID 55 (N): 2.471 0.160 -1.177 -1.073 -0.387 0.224 RESID 56 (V): 0.117 0.344 1.376 1.061 1.751 0.014 RESID 57 (K): 2.699 -0.132 -0.035 0.481 -0.742 0.522 RESID 58 (R): -0.421 0.315 -0.334 1.823 2.329 0.250 RESID 59 (G): 2.437 ----- -1.234 0.454 ----- -0.162 RESID 60 (V): -2.166 0.502 -0.670 1.562 0.120 -0.398 RESID 61 (K): -0.923 -0.093 1.622 0.360 0.463 -0.272 RESID 62 (E): -1.222 -0.118 0.947 -0.434 1.014 0.055 RESID 63 (V): -0.212 -0.391 -0.952 0.648 -0.432 0.126 RESID 64 (V): -0.578 -0.288 0.100 1.380 -0.234 0.591 RESID 65 (K): -1.494 -0.121 0.164 0.204 0.546 -0.660 RESID 66 (A): -1.466 -0.074 0.701 0.811 1.099 -0.323 RESID 67 (L): 4.673 -0.221 2.430 1.115 0.567 0.705 RESID 68 (R): -3.396 -0.346 0.484 1.115 -0.538 0.154 RESID 69 (K): 0.143 -0.001 -0.193 0.216 0.512 -0.557 RESID 70 (G): 0.935 ----- 1.176 0.672 ----- -0.659 RESID 71 (E): -2.418 -0.105 0.204 2.503 1.550 -0.856 RESID 72 (K): -3.388 0.383 -0.131 -0.202 1.023 0.375 RESID 73 (G): -2.844 ----- -1.100 0.904 ----- -1.683 RESID 74 (L): 2.559 0.064 0.042 -0.362 1.369 0.767 RESID 75 (V): 3.107 0.622 -1.615 0.688 1.885 -0.312 RESID 76 (V): -1.105 0.266 -1.483 -1.208 2.600 0.323 RESID 77 (I): -1.934 -0.704 -0.117 2.113 -0.443 -0.541 RESID 78 (A): -0.842 -0.394 -1.068 1.439 0.859 0.262 RESID 79 (G): -8.296 ----- -1.309 -0.814 ----- 0.717 RESID 80 (D): -1.028 0.311 0.519 -2.466 -2.040 0.065 RESID 81 (I): -2.826 -0.268 0.039 -0.707 -0.063 -0.504 RESID 82 (S): -3.447 -0.107 4.270 0.108 1.081 -0.557 RESID 83 (P): ----- -0.253 ----- -0.193 -1.720 ----- RESID 84 (A): 1.567 -0.041 -0.871 -0.043 1.045 -0.461 RESID 85 (D): -5.416 -0.071 -0.538 -1.471 0.203 -0.331 RESID 86 (V): -3.283 0.086 -0.048 0.202 0.436 0.106 RESID 87 (I): -11.542 0.723 0.495 -3.164 4.203 -0.728 RESID 88 (S): 1.259 0.191 ----- 1.569 -1.061 0.012 RESID 89 (H): -1.143 0.112 -0.826 -2.336 2.769 0.335 RESID 90 (I): 2.556 1.027 ----- -5.211 6.676 -0.193 RESID 91 (P): ----- -1.341 -1.614 1.025 0.378 ----- RESID 92 (V): -5.024 -0.146 -0.047 -0.044 0.145 -0.791 RESID 93 (L): 2.073 0.154 1.996 -0.263 2.590 -0.652 RESID 94 (C): -1.996 -0.280 1.902 1.714 -0.719 0.337 RESID 95 (E): 1.395 -0.619 3.346 1.290 -0.373 0.276 RESID 96 (D): 1.693 -0.229 0.510 1.507 -0.319 0.435 RESID 97 (H): -0.309 -0.235 -0.741 1.623 -2.149 -0.292 RESID 98 (S): 0.286 -0.062 -0.094 0.107 0.805 -0.305 RESID 99 (V): 0.367 -0.132 -0.300 -1.385 1.660 1.151 RESID 100 (P): ----- -0.157 -1.774 0.156 2.133 ----- RESID 101 (Y): -9.553 1.174 -2.991 -2.066 1.335 -1.710 RESID 102 (I): -14.701 0.469 -1.302 -3.097 1.377 -0.801 RESID 103 (F): -1.046 0.653 2.246 1.519 -0.654 0.562 RESID 104 (I): -1.438 -1.778 1.411 -0.350 -2.142 -0.388 RESID 105 (P): ----- -0.839 1.423 1.683 5.390 ----- RESID 106 (S): -4.852 -0.315 0.391 1.690 -1.702 -0.172 RESID 107 (K): -5.670 0.239 ----- -1.511 -1.576 -0.476 RESID 108 (Q): 5.980 -0.084 ----- -0.154 0.567 -0.151 RESID 109 (D): 0.273 -0.044 0.129 ----- ----- 0.268 RESID 110 (L): 0.151 -0.141 -0.365 -1.297 -0.495 -0.381 RESID 111 (G): -0.584 ----- -0.144 0.319 ----- -0.603 RESID 112 (A): -0.572 0.089 0.741 -0.471 0.313 -0.123 RESID 113 (A): 1.147 -0.095 -1.829 0.088 0.163 -0.050 RESID 114 (G): -3.281 ----- ----- -0.263 ----- -0.494 RESID 115 (A): ----- -0.422 -0.362 1.466 -0.288 ----- RESID 116 (T): -0.252 0.612 ----- -7.403 -3.961 -0.454 RESID 119 (P): ----- -0.507 ----- ----- -0.108 ----- RESID 120 (T): 5.509 ----- 1.671 ----- 1.205 -0.067 RESID 121 (S): 1.024 -0.381 -0.738 1.008 0.257 -1.111 RESID 122 (V): -2.071 0.535 -1.486 -1.398 0.343 -0.159 RESID 123 (V): -5.749 0.592 -0.917 -1.568 -0.031 0.181 RESID 124 (F): -2.819 0.400 -0.105 -3.188 0.772 -0.107 RESID 125 (I): 0.706 -0.040 -1.803 1.396 1.498 0.079 RESID 126 (V): 7.427 -0.321 -0.205 -0.353 0.110 -0.913 RESID 127 (P): ----- -0.669 1.772 0.615 2.337 ----- RESID 128 (G): -1.096 ----- ----- 1.063 ----- -0.184 RESID 129 (S): -5.734 -0.385 6.364 1.256 ----- -0.411 RESID 130 (N): -1.616 -0.722 2.198 2.122 3.500 -0.632 RESID 131 (K): -0.923 -0.206 -0.295 0.777 -2.669 -0.361 RESID 132 (K): -3.067 ----- -2.384 -0.690 -1.391 -0.628 RESID 133 (K): ----- 0.154 -0.656 -1.799 0.903 ----- RESID 134 (D): 3.620 -0.259 1.402 0.962 -0.282 0.521 RESID 135 (G): 1.278 ----- 0.778 1.810 ----- 0.885 RESID 136 (K): -2.318 0.098 -0.638 1.371 2.432 -0.433 RESID 137 (N): -2.109 -0.253 0.937 1.500 -2.377 0.510 RESID 138 (K): 0.515 0.236 ----- -2.446 1.164 -0.403 RESID 139 (E): 1.126 ----- ----- -2.088 0.831 -0.322 RESID 141 (E): 2.520 0.208 ----- 4.817 2.731 -0.222 RESID 142 (Y): -5.154 1.024 -2.002 -4.223 1.230 -1.598 RESID 143 (K): 4.546 0.131 -0.942 -0.013 0.090 -0.926 RESID 144 (E): -0.150 0.022 0.585 0.988 -0.077 0.491 RESID 145 (S): -0.599 0.236 -0.201 -0.074 0.097 -0.170 RESID 146 (F): 0.100 -0.032 -0.725 2.530 1.228 -0.050 RESID 147 (N): 0.806 0.118 0.864 -0.412 -0.460 0.159 RESID 148 (E): -0.210 0.030 0.701 0.170 0.481 -0.016 RESID 149 (V): 1.306 -0.134 -0.528 1.329 0.132 -0.045 RESID 150 (V): -1.189 -0.184 -0.604 1.619 1.342 -0.016 RESID 151 (K): -0.513 0.189 0.961 0.320 0.627 -0.122 RESID 152 (E): 0.785 0.017 0.564 0.783 0.705 -0.468 RESID 153 (V): 1.283 -0.141 -0.231 2.041 1.110 0.937 RESID 154 (Q): -0.841 -0.017 0.665 1.400 -0.524 1.007 RESID 155 (A): -1.253 -0.629 2.604 1.313 -0.809 -0.309 DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 108 Average Difference: 0.632 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 121 Average Difference: 0.015 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.475 ppm Count: 103 Average Difference: -0.129 +/- 1.477 ppm DATA CS_STAT_INFO CA RMS: 1.668 ppm Count: 113 Average Difference: -0.241 +/- 1.658 ppm DATA CS_STAT_INFO CB RMS: 1.596 ppm Count: 106 Average Difference: -0.503 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 108 Average Difference: 0.116 +/- 0.556 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 122.373 2.563 RESID 37 (K): HA 4.053 4.053 4.198 -0.145 RESID 37 (K): C 172.929 172.929 177.933 -5.004 RESID 37 (K): CA 60.975 60.975 58.658 2.317 RESID 37 (K): CB 32.607 32.607 32.309 0.298 RESID 37 (K): H 7.564 7.564 8.393 -0.829 RESID 38 (K): N 118.300 118.300 119.091 -0.791 RESID 38 (K): HA 4.045 4.045 4.044 0.001 RESID 38 (K): C 179.361 179.361 178.479 0.882 RESID 38 (K): CA 59.930 59.930 58.814 1.116 RESID 38 (K): CB 32.885 32.885 31.739 1.145 RESID 38 (K): H 8.234 8.234 8.248 -0.014 RESID 39 (L): N 122.081 122.081 120.451 1.630 RESID 39 (L): HA 4.135 4.135 3.934 0.201 RESID 39 (L): C 178.433 178.433 178.241 0.192 RESID 39 (L): CA 57.726 57.726 58.625 -0.899 RESID 39 (L): CB 40.588 40.588 41.542 -0.954 RESID 39 (L): H 7.856 7.856 7.524 0.332 RESID 40 (N): N 118.758 118.758 116.614 2.144 RESID 40 (N): HA 3.994 3.994 4.232 -0.238 RESID 40 (N): C 176.246 176.246 177.362 -1.116 RESID 40 (N): CA 57.843 57.843 56.511 1.332 RESID 40 (N): CB 40.430 40.430 38.031 2.399 RESID 40 (N): H 9.241 9.241 7.721 1.520 RESID 41 (K): N 115.665 115.665 119.815 -4.150 RESID 41 (K): HA 3.929 3.929 3.880 0.049 RESID 41 (K): C 179.318 179.318 179.075 0.243 RESID 41 (K): CA 60.130 60.130 59.433 0.697 RESID 41 (K): CB 32.580 32.580 31.944 0.636 RESID 41 (K): H 7.239 7.239 7.640 -0.401 RESID 42 (K): N 119.038 119.038 119.514 -0.476 RESID 42 (K): HA 4.037 4.037 4.042 -0.005 RESID 42 (K): C 180.428 180.428 179.101 1.327 RESID 42 (K): CA 60.178 60.178 59.372 0.806 RESID 42 (K): CB 33.670 33.670 32.305 1.365 RESID 42 (K): H 7.358 7.358 7.916 -0.558 RESID 43 (V): N 122.489 122.489 119.731 2.758 RESID 43 (V): HA 3.263 3.263 3.743 -0.480 RESID 43 (V): C 177.823 177.823 178.421 -0.598 RESID 43 (V): CA 67.836 67.836 66.468 1.368 RESID 43 (V): CB 31.523 31.523 31.606 -0.083 RESID 43 (V): H 9.167 9.167 8.109 1.058 RESID 44 (L): N 119.740 119.740 119.785 -0.045 RESID 44 (L): HA 3.964 3.964 3.838 0.126 RESID 44 (L): C 179.700 179.700 179.228 0.472 RESID 44 (L): CA 58.742 58.742 58.511 0.231 RESID 44 (L): CB 41.239 41.239 41.094 0.145 RESID 44 (L): H 8.437 8.437 8.262 0.175 RESID 45 (K): N 119.832 119.832 118.914 0.918 RESID 45 (K): HA 4.013 4.013 4.012 0.001 RESID 45 (K): C 178.847 178.847 179.141 -0.294 RESID 45 (K): CA 60.146 60.146 59.717 0.429 RESID 45 (K): CB 32.583 32.583 31.957 0.626 RESID 45 (K): H 7.857 7.857 8.258 -0.401 RESID 46 (T): N 116.695 116.695 116.987 -0.292 RESID 46 (T): HA 4.327 4.327 4.084 0.243 RESID 46 (T): C 176.211 176.211 176.672 -0.461 RESID 46 (T): CA 68.237 68.237 66.353 1.884 RESID 46 (T): CB 68.312 68.312 68.422 -0.111 RESID 46 (T): H 7.796 7.796 8.184 -0.388 RESID 47 (V): N 122.013 122.013 122.272 -0.259 RESID 47 (V): HA 3.235 3.235 3.619 -0.384 RESID 47 (V): C 177.909 177.909 176.919 0.990 RESID 47 (V): CA 67.838 67.838 65.402 2.436 RESID 47 (V): CB 31.706 31.706 31.303 0.403 RESID 47 (V): H 8.762 8.762 8.122 0.640 RESID 48 (K): N 118.035 118.035 119.607 -1.572 RESID 48 (K): HA 3.828 3.828 3.952 -0.124 RESID 48 (K): CA 59.960 59.960 59.939 0.021 RESID 48 (K): CB 32.837 32.837 32.163 0.674 RESID 48 (K): H 7.492 7.492 8.306 -0.814 RESID 49 (K): N 120.565 120.565 118.316 2.249 RESID 49 (K): HA 3.952 3.952 4.045 -0.093 RESID 49 (K): C 179.608 179.608 178.895 0.713 RESID 49 (K): CA 59.950 59.950 58.839 1.111 RESID 49 (K): CB 33.723 33.723 32.591 1.132 RESID 49 (K): H 7.498 7.498 7.941 -0.443 RESID 50 (A): N 122.192 122.192 121.472 0.720 RESID 50 (A): HA 3.467 3.467 3.771 -0.304 RESID 50 (A): C 179.970 179.970 179.414 0.556 RESID 50 (A): CA 54.950 54.950 54.439 0.511 RESID 50 (A): CB 19.270 19.270 17.572 1.698 RESID 50 (A): H 8.529 8.529 7.864 0.665 RESID 51 (S): N 116.624 116.624 112.931 3.693 RESID 51 (S): HA 4.696 4.696 4.118 0.578 RESID 51 (S): C 178.705 178.705 176.444 2.261 RESID 51 (S): CA 62.206 62.206 61.315 0.891 RESID 51 (S): CB 62.918 62.918 63.005 -0.087 RESID 51 (S): H 8.542 8.542 8.247 0.295 RESID 52 (K): N 124.866 124.866 119.033 5.833 RESID 52 (K): HA 4.051 4.051 4.207 -0.156 RESID 52 (K): C 177.563 177.563 177.086 0.477 RESID 52 (K): CA 59.290 59.290 57.321 1.969 RESID 52 (K): CB 32.104 32.104 32.558 -0.454 RESID 52 (K): H 7.553 7.553 7.458 0.095 RESID 53 (A): N 118.801 118.801 119.835 -1.034 RESID 53 (A): HA 4.280 4.280 4.346 -0.066 RESID 53 (A): C 175.253 175.253 176.739 -1.486 RESID 53 (A): CA 52.222 52.222 51.375 0.847 RESID 53 (A): CB 19.566 19.566 19.321 0.245 RESID 53 (A): H 7.092 7.092 7.382 -0.290 RESID 54 (K): N 112.119 112.119 116.260 -4.141 RESID 54 (K): HA 4.027 4.027 3.960 0.067 RESID 54 (K): C 177.191 177.191 175.241 1.950 RESID 54 (K): CA 57.435 57.435 57.156 0.279 RESID 54 (K): CB 28.420 28.420 30.286 -1.866 RESID 54 (K): H 7.644 7.644 7.670 -0.026 RESID 55 (N): N 116.236 116.236 114.523 1.713 RESID 55 (N): HA 5.090 5.090 4.903 0.187 RESID 55 (N): C 173.176 173.176 174.184 -1.008 RESID 55 (N): CA 51.617 51.617 53.008 -1.391 RESID 55 (N): CB 40.642 40.642 40.560 0.082 RESID 55 (N): H 8.099 8.099 7.983 0.116 RESID 56 (V): N 115.268 115.268 115.255 0.013 RESID 56 (V): HA 4.864 4.864 4.461 0.403 RESID 56 (V): C 175.526 175.526 174.866 0.660 RESID 56 (V): CA 61.314 61.314 60.273 1.041 RESID 56 (V): CB 35.532 35.532 33.666 1.866 RESID 56 (V): H 7.621 7.621 7.457 0.164 RESID 57 (K): N 126.903 126.903 127.887 -0.984 RESID 57 (K): HA 4.682 4.682 4.742 -0.060 RESID 57 (K): C 175.564 175.564 175.656 -0.092 RESID 57 (K): CA 54.694 54.694 55.030 -0.336 RESID 57 (K): CB 33.975 33.975 34.209 -0.234 RESID 57 (K): H 9.006 9.006 8.532 0.474 RESID 58 (R): N 122.053 122.053 122.994 -0.941 RESID 58 (R): HA 4.850 4.850 4.501 0.349 RESID 58 (R): C 176.136 176.136 176.447 -0.311 RESID 58 (R): CA 56.100 56.100 55.085 1.015 RESID 58 (R): CB 33.752 33.752 31.523 2.229 RESID 58 (R): H 8.994 8.994 8.903 0.091 RESID 59 (G): N 110.836 110.836 107.933 2.903 RESID 59 (G): C 173.053 173.053 174.439 -1.386 RESID 59 (G): CA 45.028 45.028 44.445 0.583 RESID 59 (G): H 8.205 8.205 8.039 0.166 RESID 60 (V): N 119.573 119.573 122.565 -2.992 RESID 60 (V): HA 4.117 4.117 3.766 0.351 RESID 60 (V): C 176.366 176.366 177.201 -0.835 RESID 60 (V): CA 67.542 67.542 65.566 1.976 RESID 60 (V): CB 32.147 32.147 32.110 0.037 RESID 60 (V): H 8.219 8.219 8.452 -0.233 RESID 61 (K): N 117.987 117.987 118.942 -0.955 RESID 61 (K): HA 3.896 3.896 3.938 -0.042 RESID 61 (K): C 180.230 180.230 178.552 1.678 RESID 61 (K): CA 60.492 60.492 60.128 0.364 RESID 61 (K): CB 32.356 32.356 32.043 0.313 RESID 61 (K): H 8.112 8.112 8.258 -0.146 RESID 62 (E): N 117.610 117.610 118.165 -0.555 RESID 62 (E): HA 3.937 3.937 4.091 -0.154 RESID 62 (E): C 180.103 180.103 179.290 0.813 RESID 62 (E): CA 59.119 59.119 59.409 -0.290 RESID 62 (E): CB 30.052 30.052 28.658 1.394 RESID 62 (E): H 8.493 8.493 8.216 0.277 RESID 63 (V): N 120.585 120.585 120.501 0.084 RESID 63 (V): HA 3.478 3.478 3.918 -0.440 RESID 63 (V): C 176.970 176.970 177.960 -0.990 RESID 63 (V): CA 68.197 68.197 67.320 0.877 RESID 63 (V): CB 31.632 31.632 31.831 -0.199 RESID 63 (V): H 8.241 8.241 8.024 0.216 RESID 64 (V): N 118.622 118.622 119.791 -1.169 RESID 64 (V): HA 3.333 3.333 3.623 -0.290 RESID 64 (V): C 177.709 177.709 177.718 -0.009 RESID 64 (V): CA 67.751 67.751 66.463 1.288 RESID 64 (V): CB 31.553 31.553 31.838 -0.285 RESID 64 (V): H 8.510 8.510 8.092 0.418 RESID 65 (K): N 118.138 118.138 119.470 -1.332 RESID 65 (K): HA 3.855 3.855 3.957 -0.102 RESID 65 (K): C 178.693 178.693 178.670 0.023 RESID 65 (K): CA 59.986 59.986 59.891 0.096 RESID 65 (K): CB 32.800 32.800 32.178 0.622 RESID 65 (K): H 7.533 7.533 8.126 -0.593 RESID 66 (A): N 120.585 120.585 121.990 -1.405 RESID 66 (A): HA 4.049 4.049 4.085 -0.036 RESID 66 (A): C 179.745 179.745 178.523 1.222 RESID 66 (A): CA 55.288 55.288 54.637 0.651 RESID 66 (A): CB 19.207 19.207 18.362 0.845 RESID 66 (A): H 7.489 7.489 7.913 -0.424 RESID 67 (L): N 119.402 119.402 115.074 4.328 RESID 67 (L): HA 3.976 3.976 4.140 -0.164 RESID 67 (L): C 180.917 180.917 178.756 2.161 RESID 67 (L): CA 58.115 58.115 57.022 1.093 RESID 67 (L): CB 42.554 42.554 41.712 0.841 RESID 67 (L): H 8.332 8.332 7.559 0.773 RESID 68 (R): N 116.408 116.408 119.982 -3.574 RESID 68 (R): HA 3.787 3.787 4.168 -0.381 RESID 68 (R): C 178.472 178.472 178.040 0.432 RESID 68 (R): CA 59.581 59.581 58.250 1.331 RESID 68 (R): CB 29.946 29.946 30.371 -0.425 RESID 68 (R): H 8.147 8.147 7.883 0.264 RESID 69 (K): N 117.866 117.866 117.128 0.738 RESID 69 (K): HA 4.232 4.232 4.190 0.042 RESID 69 (K): C 177.005 177.005 177.116 -0.111 RESID 69 (K): CA 56.788 56.788 57.237 -0.449 RESID 69 (K): CB 33.008 33.008 32.752 0.256 RESID 69 (K): H 7.606 7.606 8.263 -0.657 RESID 70 (G): N 106.799 106.799 105.531 1.268 RESID 70 (G): C 175.547 175.547 174.059 1.488 RESID 70 (G): CA 45.969 45.969 44.993 0.976 RESID 70 (G): H 7.678 7.678 7.783 -0.105 RESID 71 (E): N 119.492 119.492 120.649 -1.157 RESID 71 (E): HA 4.199 4.199 4.434 -0.235 RESID 71 (E): C 175.625 175.625 175.422 0.203 RESID 71 (E): CA 57.696 57.696 54.482 3.214 RESID 71 (E): CB 29.620 29.620 28.238 1.382 RESID 71 (E): H 7.686 7.686 8.325 -0.639 RESID 72 (K): N 118.433 118.433 122.817 -4.384 RESID 72 (K): HA 4.863 4.863 4.473 0.390 RESID 72 (K): C 175.983 175.983 175.540 0.443 RESID 72 (K): CA 54.299 54.299 54.714 -0.415 RESID 72 (K): CB 35.140 35.140 34.412 0.728 RESID 72 (K): H 8.202 8.202 7.492 0.710 RESID 73 (G): N 104.719 104.719 107.959 -3.240 RESID 73 (G): C 172.071 172.071 173.255 -1.184 RESID 73 (G): CA 46.798 46.798 45.824 0.974 RESID 73 (G): H 7.214 7.214 8.929 -1.715 RESID 74 (L): N 125.471 125.471 122.867 2.604 RESID 74 (L): HA 4.992 4.992 4.922 0.070 RESID 74 (L): C 174.651 174.651 174.759 -0.108 RESID 74 (L): CA 54.686 54.686 54.827 -0.141 RESID 74 (L): CB 47.360 47.360 46.096 1.264 RESID 74 (L): H 8.930 8.930 8.108 0.822 RESID 75 (V): N 130.975 130.975 127.494 3.481 RESID 75 (V): HA 4.649 4.649 3.984 0.665 RESID 75 (V): C 173.868 173.868 175.426 -1.558 RESID 75 (V): CA 62.513 62.513 61.796 0.717 RESID 75 (V): CB 32.856 32.856 30.779 2.077 RESID 75 (V): H 8.549 8.549 8.818 -0.269 RESID 76 (V): N 127.452 127.452 129.546 -2.094 RESID 76 (V): HA 4.645 4.645 4.286 0.359 RESID 76 (V): C 173.931 173.931 175.115 -1.184 RESID 76 (V): CA 61.015 61.015 62.755 -1.740 RESID 76 (V): CB 33.844 33.844 31.769 2.075 RESID 76 (V): H 8.754 8.754 8.532 0.222 RESID 77 (I): N 126.301 126.301 129.090 -2.789 RESID 77 (I): HA 4.455 4.455 5.137 -0.682 RESID 77 (I): C 174.965 174.965 174.532 0.433 RESID 77 (I): CA 59.842 59.842 58.230 1.612 RESID 77 (I): CB 40.257 40.257 42.512 -2.255 RESID 77 (I): H 8.530 8.530 8.817 -0.287 RESID 78 (A): N 128.716 128.716 130.416 -1.700 RESID 78 (A): HA 4.469 4.469 5.030 -0.561 RESID 78 (A): C 177.979 177.979 179.127 -1.148 RESID 78 (A): CA 52.398 52.398 50.623 1.775 RESID 78 (A): CB 19.600 19.600 18.824 0.776 RESID 78 (A): H 8.538 8.538 8.432 0.106 RESID 79 (G): N 104.343 104.343 112.758 -8.415 RESID 79 (G): C 173.472 173.472 174.891 -1.419 RESID 79 (G): CA 46.239 46.239 47.019 -0.780 RESID 79 (G): H 9.090 9.090 8.372 0.718 RESID 80 (D): N 118.154 118.154 119.389 -1.235 RESID 80 (D): HA 4.855 4.855 4.642 0.213 RESID 80 (D): C 176.500 176.500 175.954 0.546 RESID 80 (D): CA 52.804 52.804 54.525 -1.721 RESID 80 (D): CB 39.410 39.410 42.209 -2.799 RESID 80 (D): H 8.603 8.603 8.607 -0.004 RESID 81 (I): N 118.477 118.477 121.587 -3.110 RESID 81 (I): HA 4.073 4.073 4.367 -0.294 RESID 81 (I): C 173.822 173.822 173.570 0.252 RESID 81 (I): CA 59.882 59.882 60.741 -0.859 RESID 81 (I): CB 39.136 39.136 40.229 -1.093 RESID 81 (I): H 6.846 6.846 7.569 -0.723 RESID 82 (S): N 117.552 117.552 120.711 -3.159 RESID 82 (S): HA 4.628 4.628 4.726 -0.098 RESID 82 (S): C 176.920 176.920 172.300 4.620 RESID 82 (S): CA 55.444 55.444 56.194 -0.750 RESID 82 (S): CB 65.268 65.268 64.741 0.527 RESID 82 (S): H 7.774 7.774 8.289 -0.515 RESID 83 (P): HA 4.259 4.259 4.547 -0.288 RESID 83 (P): CA 62.312 62.312 62.744 -0.432 RESID 83 (P): CB 30.564 30.564 32.071 -1.507 RESID 84 (A): N 122.207 122.207 120.156 2.051 RESID 84 (A): HA 3.978 3.978 4.212 -0.234 RESID 84 (A): C 178.699 178.699 178.383 0.316 RESID 84 (A): CA 54.704 54.704 53.778 0.926 RESID 84 (A): CB 19.393 19.393 18.947 0.446 RESID 84 (A): H 8.091 8.091 8.310 -0.219 RESID 85 (D): N 113.440 113.440 119.509 -6.069 RESID 85 (D): HA 4.338 4.338 4.538 -0.200 RESID 85 (D): C 177.723 177.723 177.890 -0.167 RESID 85 (D): CA 56.203 56.203 55.682 0.521 RESID 85 (D): CB 40.562 40.562 39.807 0.755 RESID 85 (D): H 8.148 8.148 8.594 -0.446 RESID 86 (V): N 116.604 116.604 120.080 -3.476 RESID 86 (V): HA 3.925 3.925 3.652 0.273 RESID 86 (V): C 176.966 176.966 177.271 -0.305 RESID 86 (V): CA 65.241 65.241 66.139 -0.898 RESID 86 (V): CB 32.467 32.467 31.397 1.070 RESID 86 (V): H 7.538 7.538 7.374 0.164 RESID 87 (I): N 108.211 108.211 112.852 -4.641 RESID 87 (I): HA 4.565 4.565 4.058 0.507 RESID 87 (I): C 178.116 178.116 176.456 1.660 RESID 87 (I): CA 60.165 60.165 62.877 -2.712 RESID 87 (I): CB 41.048 41.048 37.131 3.917 RESID 87 (I): H 7.283 7.283 7.620 -0.337 RESID 88 (S): N 116.088 116.088 114.471 1.617 RESID 88 (S): HA 4.538 4.538 4.548 -0.010 RESID 88 (S): CA 61.852 61.852 58.601 3.251 RESID 88 (S): CB 62.604 62.604 64.226 -1.622 RESID 88 (S): H 7.845 7.845 8.066 -0.221 RESID 89 (H): N 121.004 121.004 119.317 1.687 RESID 89 (H): HA 4.590 4.590 4.606 -0.016 RESID 89 (H): C 176.530 176.530 176.698 -0.168 RESID 89 (H): CA 56.554 56.554 57.346 -0.792 RESID 89 (H): CB 33.261 33.261 32.174 1.087 RESID 89 (H): H 8.450 8.450 7.978 0.472 RESID 90 (I): N 123.909 123.909 122.016 1.893 RESID 90 (I): HA 4.583 4.583 3.656 0.927 RESID 90 (I): CA 62.230 62.230 66.146 -3.916 RESID 90 (I): CB 42.418 42.418 35.114 7.303 RESID 90 (I): H 8.142 8.142 8.377 -0.235 RESID 91 (P): HA 2.974 2.974 4.266 -1.292 RESID 91 (P): C 177.132 177.132 178.947 -1.815 RESID 91 (P): CA 66.917 66.917 65.944 0.973 RESID 91 (P): CB 31.519 31.519 31.001 0.518 RESID 92 (V): N 114.761 114.761 118.971 -4.210 RESID 92 (V): HA 3.570 3.570 3.798 -0.228 RESID 92 (V): C 177.995 177.995 178.018 -0.023 RESID 92 (V): CA 66.358 66.358 66.451 -0.093 RESID 92 (V): CB 31.694 31.694 31.422 0.272 RESID 92 (V): H 6.505 6.505 7.689 -1.184 RESID 93 (L): N 120.572 120.572 119.053 1.519 RESID 93 (L): HA 4.200 4.200 4.179 0.021 RESID 93 (L): C 180.452 180.452 178.877 1.575 RESID 93 (L): CA 57.938 57.938 58.057 -0.119 RESID 93 (L): CB 43.394 43.394 40.950 2.444 RESID 93 (L): H 7.432 7.432 8.342 -0.910 RESID 94 (C): N 117.330 117.330 119.096 -1.766 RESID 94 (C): HA 3.827 3.827 4.221 -0.394 RESID 94 (C): C 177.986 177.986 176.234 1.752 RESID 94 (C): CA 65.483 65.483 62.833 2.650 RESID 94 (C): CB 26.552 26.552 27.581 -1.029 RESID 94 (C): H 8.423 8.423 8.103 0.320 RESID 95 (E): N 120.766 120.766 118.967 1.799 RESID 95 (E): HA 3.512 3.512 4.123 -0.611 RESID 95 (E): C 180.736 180.736 177.552 3.184 RESID 95 (E): CA 59.909 59.909 58.539 1.370 RESID 95 (E): CB 29.108 29.108 29.503 -0.395 RESID 95 (E): H 8.237 8.237 7.943 0.294 RESID 96 (D): N 120.591 120.591 118.690 1.901 RESID 96 (D): HA 4.311 4.311 4.468 -0.157 RESID 96 (D): C 178.004 178.004 177.306 0.698 RESID 96 (D): CA 57.549 57.549 55.981 1.568 RESID 96 (D): CB 41.083 41.083 41.217 -0.134 RESID 96 (D): H 8.345 8.345 7.869 0.476 RESID 97 (H): N 115.844 115.844 115.398 0.446 RESID 97 (H): HA 4.575 4.575 4.756 -0.181 RESID 97 (H): C 173.728 173.728 174.111 -0.383 RESID 97 (H): CA 57.418 57.418 56.010 1.409 RESID 97 (H): CB 30.067 30.067 32.982 -2.915 RESID 97 (H): H 7.663 7.663 7.836 -0.173 RESID 98 (S): N 114.813 114.813 115.132 -0.319 RESID 98 (S): HA 4.097 4.097 4.204 -0.107 RESID 98 (S): C 173.789 173.789 173.153 0.636 RESID 98 (S): CA 59.255 59.255 59.346 -0.091 RESID 98 (S): CB 61.602 61.602 62.264 -0.662 RESID 98 (S): H 7.861 7.861 8.257 -0.396 RESID 99 (V): N 123.227 123.227 123.858 -0.631 RESID 99 (V): HA 4.157 4.157 4.547 -0.390 RESID 99 (V): C 174.345 174.345 174.172 0.173 RESID 99 (V): CA 58.923 58.923 58.973 -0.050 RESID 99 (V): CB 35.133 35.133 35.867 -0.734 RESID 99 (V): H 8.603 8.603 8.013 0.590 RESID 100 (P): HA 4.260 4.260 4.508 -0.248 RESID 100 (P): C 173.335 173.335 175.099 -1.764 RESID 100 (P): CA 63.165 63.165 63.105 0.060 RESID 100 (P): CB 32.083 32.083 29.955 2.128 RESID 101 (Y): N 114.840 114.840 124.175 -9.335 RESID 101 (Y): HA 5.900 5.900 4.760 1.140 RESID 101 (Y): C 170.503 170.503 173.544 -3.041 RESID 101 (Y): CA 53.986 53.986 56.538 -2.552 RESID 101 (Y): CB 41.998 41.998 40.903 1.095 RESID 101 (Y): H 6.219 6.219 7.994 -1.775 RESID 102 (I): N 112.118 112.118 127.012 -14.894 RESID 102 (I): HA 4.488 4.488 4.078 0.410 RESID 102 (I): C 171.963 171.963 173.215 -1.252 RESID 102 (I): CA 55.343 55.343 58.510 -3.167 RESID 102 (I): CB 43.317 43.317 41.858 1.459 RESID 102 (I): H 7.954 7.954 8.694 -0.740 RESID 103 (F): N 122.272 122.272 122.682 -0.410 RESID 103 (F): HA 5.945 5.945 5.584 0.361 RESID 103 (F): C 176.374 176.374 174.152 2.222 RESID 103 (F): CA 56.520 56.520 54.558 1.962 RESID 103 (F): CB 40.518 40.518 41.507 -0.989 RESID 103 (F): H 8.087 8.087 7.559 0.528 RESID 104 (I): N 114.672 114.672 117.662 -2.990 RESID 104 (I): HA 2.991 2.991 4.664 -1.673 RESID 104 (I): C 175.387 175.387 173.666 1.721 RESID 104 (I): CA 57.903 57.903 57.841 0.062 RESID 104 (I): CB 38.207 38.207 40.387 -2.180 RESID 104 (I): H 8.847 8.847 9.085 -0.238 RESID 105 (P): HA 3.918 3.918 4.756 -0.838 RESID 105 (P): C 177.442 177.442 175.925 1.517 RESID 105 (P): CA 64.823 64.823 63.106 1.717 RESID 105 (P): CB 35.906 35.906 30.544 5.362 RESID 106 (S): N 113.113 113.113 119.463 -6.350 RESID 106 (S): HA 4.261 4.261 4.683 -0.422 RESID 106 (S): C 175.111 175.111 174.935 0.176 RESID 106 (S): CA 60.111 60.111 58.011 2.100 RESID 106 (S): CB 63.687 63.687 65.012 -1.325 RESID 106 (S): H 7.904 7.904 8.238 -0.334 RESID 107 (K): N 119.830 119.830 127.436 -7.606 RESID 107 (K): HA 4.187 4.187 3.933 0.254 RESID 107 (K): CA 58.783 58.783 59.942 -1.159 RESID 107 (K): CB 30.951 30.951 32.122 -1.171 RESID 107 (K): H 8.314 8.314 8.774 -0.460 RESID 108 (Q): N 123.860 123.860 120.111 3.749 RESID 108 (Q): HA 4.001 4.001 4.125 -0.124 RESID 108 (Q): CA 58.831 58.831 59.153 -0.322 RESID 108 (Q): CB 28.451 28.451 27.628 0.823 RESID 108 (Q): H 8.510 8.510 8.711 -0.201 RESID 109 (D): N 121.145 121.145 119.558 1.587 RESID 109 (D): HA 4.389 4.389 4.345 0.044 RESID 109 (D): C 178.552 178.552 178.725 -0.173 RESID 109 (D): H 7.966 7.966 8.347 -0.381 RESID 110 (L): N 121.098 121.098 121.100 -0.002 RESID 110 (L): HA 3.955 3.955 4.039 -0.084 RESID 110 (L): C 178.953 178.953 179.100 -0.147 RESID 110 (L): CA 56.538 56.538 57.905 -1.367 RESID 110 (L): CB 40.845 40.845 41.241 -0.396 RESID 110 (L): H 7.932 7.932 8.317 -0.385 RESID 111 (G): N 105.659 105.659 106.100 -0.441 RESID 111 (G): C 175.510 175.510 175.717 -0.207 RESID 111 (G): CA 47.037 47.037 47.236 -0.199 RESID 111 (G): H 8.006 8.006 8.562 -0.556 RESID 112 (A): N 122.987 122.987 123.963 -0.976 RESID 112 (A): HA 4.112 4.112 3.949 0.163 RESID 112 (A): C 179.350 179.350 178.991 0.359 RESID 112 (A): CA 53.930 53.930 54.846 -0.916 RESID 112 (A): CB 18.727 18.727 18.447 0.280 RESID 112 (A): H 7.824 7.824 7.917 -0.093 RESID 113 (A): N 121.466 121.466 120.540 0.926 RESID 113 (A): HA 4.189 4.189 4.068 0.121 RESID 113 (A): C 177.368 177.368 179.343 -1.975 RESID 113 (A): CA 53.750 53.750 54.386 -0.636 RESID 113 (A): CB 19.231 19.231 18.792 0.439 RESID 113 (A): H 7.785 7.785 7.826 -0.041 RESID 114 (G): N 104.016 104.016 107.025 -3.009 RESID 114 (G): CA 45.256 45.256 45.352 -0.096 RESID 114 (G): H 7.742 7.742 8.074 -0.332 RESID 115 (A): HA 4.100 4.100 4.559 -0.459 RESID 115 (A): C 176.526 176.526 176.785 -0.259 RESID 115 (A): CA 53.482 53.482 51.798 1.684 RESID 115 (A): CB 19.825 19.825 19.808 0.017 RESID 116 (T): N 116.236 116.236 116.569 -0.333 RESID 116 (T): HA 4.718 4.718 4.021 0.697 RESID 116 (T): CA 57.275 57.275 65.158 -7.883 RESID 116 (T): CB 64.878 64.878 68.957 -4.079 RESID 116 (T): H 8.068 8.068 8.653 -0.585 RESID 119 (P): HA 4.072 4.072 4.586 -0.514 RESID 119 (P): CB 32.154 32.154 32.269 -0.115 RESID 120 (T): N 119.680 119.680 116.323 3.357 RESID 120 (T): C 175.333 175.333 175.392 -0.059 RESID 120 (T): CB 71.769 71.769 71.307 0.462 RESID 120 (T): H 8.002 8.002 7.936 0.066 RESID 121 (S): N 115.589 115.589 119.764 -4.175 RESID 121 (S): HA 4.325 4.325 4.303 0.022 RESID 121 (S): C 172.929 172.929 174.132 -1.203 RESID 121 (S): CA 59.722 59.722 59.981 -0.259 RESID 121 (S): CB 64.608 64.608 63.434 1.174 RESID 121 (S): H 7.335 7.335 8.814 -1.479 RESID 122 (V): N 116.044 116.044 116.083 -0.039 RESID 122 (V): HA 5.200 5.200 4.686 0.514 RESID 122 (V): C 172.465 172.465 174.362 -1.897 RESID 122 (V): CA 59.819 59.819 60.212 -0.393 RESID 122 (V): CB 33.368 33.368 33.001 0.367 RESID 122 (V): H 7.152 7.152 7.492 -0.341 RESID 123 (V): N 119.350 119.350 125.214 -5.864 RESID 123 (V): HA 5.091 5.091 4.545 0.546 RESID 123 (V): C 173.214 173.214 174.040 -0.826 RESID 123 (V): CA 59.219 59.219 61.172 -1.953 RESID 123 (V): CB 36.362 36.362 36.513 -0.151 RESID 123 (V): H 8.851 8.851 8.761 0.090 RESID 124 (F): N 122.568 122.568 125.418 -2.850 RESID 124 (F): HA 5.613 5.613 5.243 0.370 RESID 124 (F): C 174.887 174.887 175.026 -0.139 RESID 124 (F): CA 52.961 52.961 56.126 -3.165 RESID 124 (F): CB 42.788 42.788 42.210 0.578 RESID 124 (F): H 9.051 9.051 9.232 -0.181 RESID 125 (I): N 127.707 127.707 127.495 0.212 RESID 125 (I): HA 4.264 4.264 4.270 -0.006 RESID 125 (I): C 173.870 173.870 175.630 -1.760 RESID 125 (I): CA 61.789 61.789 59.995 1.794 RESID 125 (I): CB 39.785 39.785 38.080 1.705 RESID 125 (I): H 9.477 9.477 9.401 0.076 RESID 126 (V): N 126.579 126.579 119.416 7.163 RESID 126 (V): HA 4.566 4.566 4.829 -0.263 RESID 126 (V): C 173.829 173.829 173.521 0.308 RESID 126 (V): CA 58.701 58.701 58.683 0.018 RESID 126 (V): CB 32.989 32.989 34.347 -1.358 RESID 126 (V): H 8.149 8.149 8.954 -0.805 RESID 127 (P): HA 4.035 4.035 4.715 -0.680 RESID 127 (P): C 177.766 177.766 177.484 0.282 RESID 127 (P): CA 63.684 63.684 62.738 0.946 RESID 127 (P): CB 32.178 32.178 32.587 -0.409 RESID 128 (G): N 108.618 108.618 109.349 -0.731 RESID 128 (G): CA 45.787 45.787 44.361 1.426 RESID 128 (G): H 7.970 7.970 8.601 -0.631 RESID 129 (S): N 113.620 113.620 114.598 -0.978 RESID 129 (S): HA 4.317 4.317 4.434 -0.117 RESID 129 (S): C 180.379 180.379 174.905 5.474 RESID 129 (S): CA 58.566 58.566 57.654 0.912 RESID 129 (S): H 7.952 7.952 8.210 -0.258 RESID 130 (N): N 120.775 120.775 118.199 2.576 RESID 130 (N): HA 3.964 3.964 4.450 -0.486 RESID 130 (N): C 178.664 178.664 177.369 1.295 RESID 130 (N): CA 57.689 57.689 56.267 1.422 RESID 130 (N): CB 42.288 42.288 38.090 4.198 RESID 130 (N): H 8.300 8.300 8.564 -0.264 RESID 131 (K): N 119.316 119.316 118.803 0.513 RESID 131 (K): HA 4.095 4.095 4.032 0.063 RESID 131 (K): C 178.290 178.290 178.092 0.198 RESID 131 (K): CA 59.062 59.062 59.053 0.009 RESID 131 (K): CB 29.745 29.745 32.361 -2.616 RESID 131 (K): H 7.896 7.896 7.838 0.058 RESID 132 (K): N 117.523 117.523 114.744 2.779 RESID 132 (K): C 176.927 176.927 176.768 0.159 RESID 132 (K): CA 58.555 58.555 57.134 1.421 RESID 132 (K): CB 30.578 30.578 32.037 -1.459 RESID 132 (K): H 7.791 7.791 7.491 0.300 RESID 133 (K): HA 4.236 4.236 4.303 -0.067 RESID 133 (K): C 176.606 176.606 176.796 -0.190 RESID 133 (K): CA 57.225 57.225 57.613 -0.388 RESID 133 (K): CB 33.151 33.151 34.059 -0.908 RESID 134 (D): N 120.311 120.311 117.613 2.698 RESID 134 (D): HA 4.584 4.584 4.721 -0.137 RESID 134 (D): C 176.899 176.899 175.946 0.953 RESID 134 (D): CA 54.402 54.402 53.212 1.190 RESID 134 (D): CB 41.568 41.568 41.253 0.315 RESID 134 (D): H 8.267 8.267 7.909 0.358 RESID 135 (G): N 108.751 108.751 107.814 0.937 RESID 135 (G): C 174.683 174.683 174.132 0.551 RESID 135 (G): CA 45.985 45.985 44.226 1.759 RESID 135 (G): H 8.235 8.235 7.341 0.894 RESID 136 (K): N 120.306 120.306 122.676 -2.370 RESID 136 (K): HA 4.279 4.279 4.121 0.158 RESID 136 (K): C 175.145 175.145 176.198 -1.053 RESID 136 (K): CA 56.875 56.875 57.010 -0.135 RESID 136 (K): CB 32.987 32.987 31.140 1.847 RESID 136 (K): H 8.148 8.148 8.555 -0.407 RESID 137 (N): N 118.958 118.958 120.499 -1.541 RESID 137 (N): HA 4.707 4.707 4.889 -0.182 RESID 137 (N): C 175.849 175.849 174.937 0.912 RESID 137 (N): CA 53.816 53.816 52.463 1.353 RESID 137 (N): CB 39.070 39.070 41.426 -2.356 RESID 137 (N): H 8.406 8.406 7.796 0.610 RESID 138 (K): N 121.782 121.782 120.807 0.975 RESID 138 (K): HA 4.255 4.255 4.131 0.124 RESID 138 (K): CA 56.641 56.641 58.656 -2.014 RESID 138 (K): CB 32.911 32.911 32.161 0.750 RESID 138 (K): H 8.316 8.316 8.726 -0.410 RESID 139 (E): N 121.053 121.053 119.924 1.129 RESID 139 (E): CA 57.449 57.449 59.411 -1.962 RESID 139 (E): CB 29.983 29.983 28.268 1.715 RESID 139 (E): H 8.459 8.459 8.286 0.173 RESID 141 (E): N 122.191 122.191 119.517 2.674 RESID 141 (E): HA 4.268 4.268 3.990 0.278 RESID 141 (E): CA 64.025 64.025 58.959 5.066 RESID 141 (E): CB 32.117 32.117 28.950 3.167 RESID 141 (E): H 8.291 8.291 8.485 -0.194 RESID 142 (Y): N 115.802 115.802 122.513 -6.711 RESID 142 (Y): HA 4.996 4.996 3.980 1.016 RESID 142 (Y): C 175.381 175.381 177.382 -2.001 RESID 142 (Y): CA 57.581 57.581 61.717 -4.136 RESID 142 (Y): CB 39.533 39.533 38.327 1.206 RESID 142 (Y): H 7.344 7.344 8.869 -1.525 RESID 143 (K): N 123.473 123.473 118.888 4.585 RESID 143 (K): HA 3.628 3.628 3.519 0.109 RESID 143 (K): C 177.659 177.659 178.871 -1.212 RESID 143 (K): CA 59.988 59.988 59.802 0.186 RESID 143 (K): CB 32.294 32.294 32.194 0.100 RESID 143 (K): H 7.376 7.376 8.286 -0.910 RESID 144 (E): N 118.799 118.799 118.842 -0.043 RESID 144 (E): HA 4.048 4.048 3.977 0.071 RESID 144 (E): C 179.583 179.583 178.994 0.589 RESID 144 (E): CA 60.200 60.200 59.214 0.986 RESID 144 (E): CB 29.237 29.237 29.121 0.116 RESID 144 (E): H 8.558 8.558 8.098 0.460 RESID 145 (S): N 116.121 116.121 115.337 0.784 RESID 145 (S): HA 4.319 4.319 4.157 0.162 RESID 145 (S): C 176.522 176.522 176.863 -0.341 RESID 145 (S): CA 61.990 61.990 61.684 0.306 RESID 145 (S): CB 63.293 63.293 63.077 0.216 RESID 145 (S): H 8.094 8.094 8.219 -0.125 RESID 146 (F): N 122.311 122.311 122.339 -0.028 RESID 146 (F): HA 4.021 4.021 4.109 -0.088 RESID 146 (F): C 176.001 176.001 177.039 -1.038 RESID 146 (F): CA 62.504 62.504 60.423 2.081 RESID 146 (F): CB 39.861 39.861 38.400 1.461 RESID 146 (F): H 8.536 8.536 8.679 -0.143 RESID 147 (N): N 117.908 117.908 117.187 0.721 RESID 147 (N): HA 4.252 4.252 4.161 0.091 RESID 147 (N): C 178.315 178.315 177.402 0.913 RESID 147 (N): CA 56.226 56.226 56.617 -0.391 RESID 147 (N): CB 37.990 37.990 38.346 -0.356 RESID 147 (N): H 8.795 8.795 8.656 0.139 RESID 148 (E): N 119.868 119.868 120.137 -0.269 RESID 148 (E): HA 4.024 4.024 4.038 -0.014 RESID 148 (E): C 179.410 179.410 178.760 0.650 RESID 148 (E): CA 59.710 59.710 59.549 0.161 RESID 148 (E): CB 30.063 30.063 29.505 0.558 RESID 148 (E): H 7.764 7.764 7.822 -0.058 RESID 149 (V): N 119.684 119.684 118.583 1.101 RESID 149 (V): HA 3.544 3.544 3.958 -0.414 RESID 149 (V): C 177.613 177.613 178.227 -0.614 RESID 149 (V): CA 66.977 66.977 64.945 2.032 RESID 149 (V): CB 30.605 30.605 30.531 0.074 RESID 149 (V): H 7.973 7.973 7.999 -0.026 RESID 150 (V): N 119.782 119.782 121.425 -1.643 RESID 150 (V): HA 3.164 3.164 3.384 -0.220 RESID 150 (V): C 177.499 177.499 177.925 -0.426 RESID 150 (V): CA 68.301 68.301 66.467 1.834 RESID 150 (V): CB 31.483 31.483 30.294 1.188 RESID 150 (V): H 8.452 8.452 8.338 0.114 RESID 151 (K): N 118.842 118.842 118.945 -0.103 RESID 151 (K): HA 4.024 4.024 3.840 0.184 RESID 151 (K): C 179.862 179.862 179.290 0.572 RESID 151 (K): CA 59.947 59.947 59.400 0.547 RESID 151 (K): CB 32.481 32.481 31.848 0.633 RESID 151 (K): H 7.595 7.595 7.788 -0.193 RESID 152 (E): N 120.243 120.243 119.658 0.585 RESID 152 (E): HA 4.052 4.052 4.015 0.037 RESID 152 (E): C 179.528 179.528 178.923 0.605 RESID 152 (E): CA 60.178 60.178 59.366 0.812 RESID 152 (E): CB 29.949 29.949 29.601 0.348 RESID 152 (E): H 7.513 7.513 7.950 -0.437 RESID 153 (V): N 120.596 120.596 119.797 0.799 RESID 153 (V): HA 3.464 3.464 3.580 -0.116 RESID 153 (V): C 177.984 177.984 178.115 -0.131 RESID 153 (V): CA 68.047 68.047 66.389 1.657 RESID 153 (V): CB 32.056 32.056 31.177 0.879 RESID 153 (V): H 8.649 8.649 7.771 0.878 RESID 154 (Q): N 118.317 118.317 118.326 -0.009 RESID 154 (Q): HA 3.986 3.986 4.076 -0.090 RESID 154 (Q): C 178.984 178.984 177.701 1.283 RESID 154 (Q): CA 59.716 59.716 57.986 1.730 RESID 154 (Q): CB 28.261 28.261 29.100 -0.839 RESID 154 (Q): H 8.947 8.947 8.049 0.898 RESID 155 (A): N 120.688 120.688 121.673 -0.985 RESID 155 (A): HA 3.484 3.484 4.145 -0.661 RESID 155 (A): C 180.759 180.759 177.472 3.287 RESID 155 (A): CA 55.257 55.257 53.262 1.995 RESID 155 (A): CB 18.446 18.446 19.589 -1.143 RESID 155 (A): H 7.494 7.494 7.628 -0.134 N HA C CA CB H RESID 38 (K): -0.791 0.001 0.882 1.116 1.145 -0.014 RESID 39 (L): 1.630 0.201 0.192 -0.899 -0.954 0.332 RESID 40 (N): 2.144 -0.238 -1.116 1.332 2.399 1.520 RESID 41 (K): -4.150 0.049 0.243 0.697 0.636 -0.401 RESID 42 (K): -0.476 -0.005 1.327 0.806 1.365 -0.558 RESID 43 (V): 2.758 -0.480 -0.598 1.368 -0.083 1.058 RESID 44 (L): -0.045 0.126 0.472 0.231 0.145 0.175 RESID 45 (K): 0.918 0.001 -0.294 0.429 0.626 -0.401 RESID 46 (T): -0.292 0.243 -0.461 1.884 -0.111 -0.388 RESID 47 (V): -0.259 -0.384 0.990 2.436 0.403 0.640 RESID 48 (K): -1.572 -0.124 ----- 0.021 0.674 -0.814 RESID 49 (K): 2.249 -0.093 0.713 1.111 1.132 -0.443 RESID 50 (A): 0.720 -0.304 0.556 0.511 1.698 0.665 RESID 51 (S): 3.693 0.578 2.261 0.891 -0.087 0.295 RESID 52 (K): 5.833 -0.156 0.477 1.969 -0.454 0.095 RESID 53 (A): -1.034 -0.066 -1.486 0.847 0.245 -0.290 RESID 54 (K): -4.141 0.067 1.950 0.279 -1.866 -0.026 RESID 55 (N): 1.713 0.187 -1.008 -1.391 0.082 0.116 RESID 56 (V): 0.013 0.403 0.660 1.041 1.866 0.164 RESID 57 (K): -0.984 -0.060 -0.092 -0.336 -0.234 0.474 RESID 58 (R): -0.941 0.349 -0.311 1.015 2.229 0.091 RESID 59 (G): 2.903 ----- -1.386 0.583 ----- 0.166 RESID 60 (V): -2.992 0.351 -0.835 1.976 0.037 -0.233 RESID 61 (K): -0.955 -0.042 1.678 0.364 0.313 -0.146 RESID 62 (E): -0.555 -0.154 0.813 -0.290 1.394 0.277 RESID 63 (V): 0.084 -0.440 -0.990 0.877 -0.199 0.216 RESID 64 (V): -1.169 -0.290 -0.009 1.288 -0.285 0.418 RESID 65 (K): -1.332 -0.102 0.023 0.096 0.622 -0.593 RESID 66 (A): -1.405 -0.036 1.222 0.651 0.845 -0.424 RESID 67 (L): 4.328 -0.164 2.161 1.093 0.841 0.773 RESID 68 (R): -3.574 -0.381 0.432 1.331 -0.425 0.264 RESID 69 (K): 0.738 0.042 -0.111 -0.449 0.256 -0.657 RESID 70 (G): 1.268 ----- 1.488 0.976 ----- -0.105 RESID 71 (E): -1.157 -0.235 0.203 3.214 1.382 -0.639 RESID 72 (K): -4.384 0.390 0.443 -0.415 0.728 0.710 RESID 73 (G): -3.240 ----- -1.184 0.974 ----- -1.715 RESID 74 (L): 2.604 0.070 -0.108 -0.141 1.264 0.822 RESID 75 (V): 3.481 0.665 -1.558 0.717 2.077 -0.269 RESID 76 (V): -2.094 0.359 -1.184 -1.740 2.075 0.222 RESID 77 (I): -2.789 -0.682 0.433 1.612 -2.255 -0.287 RESID 78 (A): -1.700 -0.561 -1.148 1.775 0.776 0.106 RESID 79 (G): -8.415 ----- -1.419 -0.780 ----- 0.718 RESID 80 (D): -1.235 0.213 0.546 -1.721 -2.799 -0.004 RESID 81 (I): -3.110 -0.294 0.252 -0.859 -1.093 -0.723 RESID 82 (S): -3.159 -0.098 4.620 -0.750 0.527 -0.515 RESID 83 (P): ----- -0.288 ----- -0.432 -1.507 ----- RESID 84 (A): 2.051 -0.234 0.316 0.926 0.446 -0.219 RESID 85 (D): -6.069 -0.200 -0.167 0.521 0.755 -0.446 RESID 86 (V): -3.476 0.273 -0.305 -0.898 1.070 0.164 RESID 87 (I): -4.641 0.507 1.660 -2.712 3.917 -0.337 RESID 88 (S): 1.617 -0.010 ----- 3.251 -1.622 -0.221 RESID 89 (H): 1.687 -0.016 -0.168 -0.792 1.087 0.472 RESID 90 (I): 1.893 0.927 ----- -3.916 7.303 -0.235 RESID 91 (P): ----- -1.292 -1.815 0.973 0.518 ----- RESID 92 (V): -4.210 -0.228 -0.023 -0.093 0.272 -1.184 RESID 93 (L): 1.519 0.021 1.575 -0.119 2.444 -0.910 RESID 94 (C): -1.766 -0.394 1.752 2.650 -1.029 0.320 RESID 95 (E): 1.799 -0.611 3.184 1.370 -0.395 0.294 RESID 96 (D): 1.901 -0.157 0.698 1.568 -0.134 0.476 RESID 97 (H): 0.446 -0.181 -0.383 1.409 -2.915 -0.173 RESID 98 (S): -0.319 -0.107 0.636 -0.091 -0.662 -0.396 RESID 99 (V): -0.631 -0.390 0.173 -0.050 -0.734 0.590 RESID 100 (P): ----- -0.248 -1.764 0.060 2.128 ----- RESID 101 (Y): -9.335 1.140 -3.041 -2.552 1.095 -1.775 RESID 102 (I): -14.894 0.410 -1.252 -3.167 1.459 -0.740 RESID 103 (F): -0.410 0.361 2.222 1.962 -0.989 0.528 RESID 104 (I): -2.990 -1.673 1.721 0.062 -2.180 -0.238 RESID 105 (P): ----- -0.838 1.517 1.717 5.362 ----- RESID 106 (S): -6.350 -0.422 0.176 2.100 -1.325 -0.334 RESID 107 (K): -7.606 0.254 ----- -1.159 -1.171 -0.460 RESID 108 (Q): 3.749 -0.124 ----- -0.322 0.823 -0.201 RESID 109 (D): 1.587 0.044 -0.173 ----- ----- -0.381 RESID 110 (L): -0.002 -0.084 -0.147 -1.367 -0.396 -0.385 RESID 111 (G): -0.441 ----- -0.207 -0.199 ----- -0.556 RESID 112 (A): -0.976 0.163 0.359 -0.916 0.280 -0.093 RESID 113 (A): 0.926 0.121 -1.975 -0.636 0.439 -0.041 RESID 114 (G): -3.009 ----- ----- -0.096 ----- -0.332 RESID 115 (A): ----- -0.459 -0.259 1.684 0.017 ----- RESID 116 (T): -0.333 0.697 ----- -7.883 -4.079 -0.585 RESID 119 (P): ----- -0.514 ----- ----- -0.115 ----- RESID 120 (T): 3.357 ----- -0.059 ----- 0.462 0.066 RESID 121 (S): -4.175 0.022 -1.203 -0.259 1.174 -1.479 RESID 122 (V): -0.039 0.514 -1.897 -0.393 0.367 -0.341 RESID 123 (V): -5.864 0.546 -0.826 -1.953 -0.151 0.090 RESID 124 (F): -2.850 0.370 -0.139 -3.165 0.578 -0.181 RESID 125 (I): 0.212 -0.006 -1.760 1.794 1.705 0.076 RESID 126 (V): 7.163 -0.263 0.308 0.018 -1.358 -0.805 RESID 127 (P): ----- -0.680 0.282 0.946 -0.409 ----- RESID 128 (G): -0.731 ----- ----- 1.426 ----- -0.631 RESID 129 (S): -0.978 -0.117 5.474 0.912 ----- -0.258 RESID 130 (N): 2.576 -0.486 1.295 1.422 4.198 -0.264 RESID 131 (K): 0.513 0.063 0.198 0.009 -2.616 0.058 RESID 132 (K): 2.779 ----- 0.159 1.421 -1.459 0.300 RESID 133 (K): ----- -0.067 -0.190 -0.388 -0.908 ----- RESID 134 (D): 2.698 -0.137 0.953 1.190 0.315 0.358 RESID 135 (G): 0.937 ----- 0.551 1.759 ----- 0.894 RESID 136 (K): -2.370 0.158 -1.053 -0.135 1.847 -0.407 RESID 137 (N): -1.541 -0.182 0.912 1.353 -2.356 0.610 RESID 138 (K): 0.975 0.124 ----- -2.014 0.750 -0.410 RESID 139 (E): 1.129 ----- ----- -1.962 1.715 0.173 RESID 141 (E): 2.674 0.278 ----- 5.066 3.167 -0.194 RESID 142 (Y): -6.711 1.016 -2.001 -4.136 1.206 -1.525 RESID 143 (K): 4.585 0.109 -1.212 0.186 0.100 -0.910 RESID 144 (E): -0.043 0.071 0.589 0.986 0.116 0.460 RESID 145 (S): 0.784 0.162 -0.341 0.306 0.216 -0.125 RESID 146 (F): -0.028 -0.088 -1.038 2.081 1.461 -0.143 RESID 147 (N): 0.721 0.091 0.913 -0.391 -0.356 0.139 RESID 148 (E): -0.269 -0.014 0.650 0.161 0.558 -0.058 RESID 149 (V): 1.101 -0.414 -0.614 2.032 0.074 -0.026 RESID 150 (V): -1.643 -0.220 -0.426 1.834 1.188 0.114 RESID 151 (K): -0.103 0.184 0.572 0.547 0.633 -0.193 RESID 152 (E): 0.585 0.037 0.605 0.812 0.348 -0.437 RESID 153 (V): 0.799 -0.116 -0.131 1.657 0.879 0.878 RESID 154 (Q): -0.009 -0.090 1.283 1.730 -0.839 0.898 RESID 155 (A): -0.985 -0.661 3.287 1.995 -1.143 -0.134 DATA CS_STAT_INFO N RMS: 3.234 ppm Count: 108 Average Difference: 0.568 +/- 3.198 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 121 Average Difference: 0.012 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.422 ppm Count: 103 Average Difference: -0.138 +/- 1.422 ppm DATA CS_STAT_INFO CA RMS: 1.693 ppm Count: 113 Average Difference: -0.334 +/- 1.667 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 106 Average Difference: -0.367 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 108 Average Difference: 0.102 +/- 0.565 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 122.811 2.125 RESID 37 (K): HA 4.053 4.053 3.996 0.057 RESID 37 (K): C 172.929 172.929 177.805 -4.876 RESID 37 (K): CA 60.975 60.975 59.126 1.849 RESID 37 (K): CB 32.607 32.607 31.759 0.848 RESID 37 (K): H 7.564 7.564 8.499 -0.935 RESID 38 (K): N 118.300 118.300 118.303 -0.003 RESID 38 (K): HA 4.045 4.045 4.014 0.031 RESID 38 (K): C 179.361 179.361 178.621 0.740 RESID 38 (K): CA 59.930 59.930 58.722 1.208 RESID 38 (K): CB 32.885 32.885 31.752 1.133 RESID 38 (K): H 8.234 8.234 8.232 0.002 RESID 39 (L): N 122.081 122.081 121.627 0.454 RESID 39 (L): HA 4.135 4.135 3.857 0.278 RESID 39 (L): C 178.433 178.433 178.204 0.229 RESID 39 (L): CA 57.726 57.726 57.999 -0.273 RESID 39 (L): CB 40.588 40.588 41.678 -1.090 RESID 39 (L): H 7.856 7.856 7.715 0.141 RESID 40 (N): N 118.758 118.758 117.146 1.612 RESID 40 (N): HA 3.994 3.994 4.158 -0.164 RESID 40 (N): C 176.246 176.246 177.270 -1.024 RESID 40 (N): CA 57.843 57.843 56.665 1.178 RESID 40 (N): CB 40.430 40.430 38.393 2.037 RESID 40 (N): H 9.241 9.241 7.807 1.434 RESID 41 (K): N 115.665 115.665 119.950 -4.285 RESID 41 (K): HA 3.929 3.929 3.814 0.115 RESID 41 (K): C 179.318 179.318 179.044 0.274 RESID 41 (K): CA 60.130 60.130 59.886 0.244 RESID 41 (K): CB 32.580 32.580 32.234 0.346 RESID 41 (K): H 7.239 7.239 7.809 -0.570 RESID 42 (K): N 119.038 119.038 119.632 -0.594 RESID 42 (K): HA 4.037 4.037 3.955 0.082 RESID 42 (K): C 180.428 180.428 178.956 1.472 RESID 42 (K): CA 60.178 60.178 59.614 0.564 RESID 42 (K): CB 33.670 33.670 32.398 1.272 RESID 42 (K): H 7.358 7.358 7.951 -0.593 RESID 43 (V): N 122.489 122.489 119.365 3.124 RESID 43 (V): HA 3.263 3.263 3.627 -0.364 RESID 43 (V): C 177.823 177.823 178.346 -0.523 RESID 43 (V): CA 67.836 67.836 66.632 1.204 RESID 43 (V): CB 31.523 31.523 31.375 0.148 RESID 43 (V): H 9.167 9.167 8.056 1.111 RESID 44 (L): N 119.740 119.740 119.944 -0.204 RESID 44 (L): HA 3.964 3.964 3.826 0.138 RESID 44 (L): C 179.700 179.700 179.158 0.542 RESID 44 (L): CA 58.742 58.742 58.688 0.055 RESID 44 (L): CB 41.239 41.239 41.106 0.133 RESID 44 (L): H 8.437 8.437 8.253 0.184 RESID 45 (K): N 119.832 119.832 118.761 1.071 RESID 45 (K): HA 4.013 4.013 4.012 0.001 RESID 45 (K): C 178.847 178.847 179.268 -0.421 RESID 45 (K): CA 60.146 60.146 59.778 0.368 RESID 45 (K): CB 32.583 32.583 32.020 0.563 RESID 45 (K): H 7.857 7.857 8.215 -0.358 RESID 46 (T): N 116.695 116.695 117.667 -0.972 RESID 46 (T): HA 4.327 4.327 4.153 0.174 RESID 46 (T): C 176.211 176.211 176.728 -0.517 RESID 46 (T): CA 68.237 68.237 66.998 1.239 RESID 46 (T): CB 68.312 68.312 68.898 -0.586 RESID 46 (T): H 7.796 7.796 8.111 -0.315 RESID 47 (V): N 122.013 122.013 122.594 -0.581 RESID 47 (V): HA 3.235 3.235 3.870 -0.635 RESID 47 (V): C 177.909 177.909 177.298 0.611 RESID 47 (V): CA 67.838 67.838 65.692 2.146 RESID 47 (V): CB 31.706 31.706 31.529 0.176 RESID 47 (V): H 8.762 8.762 8.251 0.511 RESID 48 (K): N 118.035 118.035 118.871 -0.836 RESID 48 (K): HA 3.828 3.828 4.034 -0.206 RESID 48 (K): CA 59.960 59.960 59.376 0.584 RESID 48 (K): CB 32.837 32.837 32.197 0.640 RESID 48 (K): H 7.492 7.492 8.403 -0.911 RESID 49 (K): N 120.565 120.565 117.636 2.929 RESID 49 (K): HA 3.952 3.952 4.155 -0.203 RESID 49 (K): C 179.608 179.608 178.973 0.635 RESID 49 (K): CA 59.950 59.950 58.745 1.205 RESID 49 (K): CB 33.723 33.723 32.880 0.843 RESID 49 (K): H 7.498 7.498 7.817 -0.319 RESID 50 (A): N 122.192 122.192 121.197 0.995 RESID 50 (A): HA 3.467 3.467 3.819 -0.352 RESID 50 (A): C 179.970 179.970 179.119 0.851 RESID 50 (A): CA 54.950 54.950 54.008 0.942 RESID 50 (A): CB 19.270 19.270 17.925 1.345 RESID 50 (A): H 8.529 8.529 8.112 0.417 RESID 51 (S): N 116.624 116.624 114.327 2.297 RESID 51 (S): HA 4.696 4.696 4.113 0.583 RESID 51 (S): C 178.705 178.705 176.050 2.655 RESID 51 (S): CA 62.206 62.206 61.340 0.866 RESID 51 (S): CB 62.918 62.918 62.916 0.002 RESID 51 (S): H 8.542 8.542 8.102 0.440 RESID 52 (K): N 124.866 124.866 120.363 4.503 RESID 52 (K): HA 4.051 4.051 4.213 -0.162 RESID 52 (K): C 177.563 177.563 177.096 0.467 RESID 52 (K): CA 59.290 59.290 57.606 1.684 RESID 52 (K): CB 32.104 32.104 32.767 -0.663 RESID 52 (K): H 7.553 7.553 7.438 0.115 RESID 53 (A): N 118.801 118.801 119.906 -1.105 RESID 53 (A): HA 4.280 4.280 4.311 -0.031 RESID 53 (A): C 175.253 175.253 176.714 -1.461 RESID 53 (A): CA 52.222 52.222 51.689 0.533 RESID 53 (A): CB 19.566 19.566 19.317 0.249 RESID 53 (A): H 7.092 7.092 7.443 -0.351 RESID 54 (K): N 112.119 112.119 116.945 -4.826 RESID 54 (K): HA 4.027 4.027 3.929 0.098 RESID 54 (K): C 177.191 177.191 175.161 2.030 RESID 54 (K): CA 57.435 57.435 56.852 0.583 RESID 54 (K): CB 28.420 28.420 30.252 -1.832 RESID 54 (K): H 7.644 7.644 7.624 0.020 RESID 55 (N): N 116.236 116.236 115.921 0.315 RESID 55 (N): HA 5.090 5.090 4.729 0.361 RESID 55 (N): C 173.176 173.176 174.336 -1.160 RESID 55 (N): CA 51.617 51.617 53.923 -2.307 RESID 55 (N): CB 40.642 40.642 40.577 0.065 RESID 55 (N): H 8.099 8.099 7.894 0.205 RESID 56 (V): N 115.268 115.268 121.154 -5.886 RESID 56 (V): HA 4.864 4.864 4.115 0.749 RESID 56 (V): C 175.526 175.526 174.871 0.655 RESID 56 (V): CA 61.314 61.314 61.742 -0.428 RESID 56 (V): CB 35.532 35.532 32.421 3.111 RESID 56 (V): H 7.621 7.621 7.840 -0.219 RESID 57 (K): N 126.903 126.903 130.335 -3.432 RESID 57 (K): HA 4.682 4.682 4.694 -0.012 RESID 57 (K): C 175.564 175.564 175.098 0.466 RESID 57 (K): CA 54.694 54.694 54.085 0.609 RESID 57 (K): CB 33.975 33.975 33.431 0.544 RESID 57 (K): H 9.006 9.006 8.499 0.507 RESID 58 (R): N 122.053 122.053 123.441 -1.388 RESID 58 (R): HA 4.850 4.850 4.600 0.250 RESID 58 (R): C 176.136 176.136 176.620 -0.484 RESID 58 (R): CA 56.100 56.100 55.033 1.067 RESID 58 (R): CB 33.752 33.752 31.587 2.165 RESID 58 (R): H 8.994 8.994 8.874 0.120 RESID 59 (G): N 110.836 110.836 109.880 0.956 RESID 59 (G): C 173.053 173.053 174.045 -0.992 RESID 59 (G): CA 45.028 45.028 44.472 0.556 RESID 59 (G): H 8.205 8.205 8.708 -0.503 RESID 60 (V): N 119.573 119.573 121.558 -1.985 RESID 60 (V): HA 4.117 4.117 3.722 0.395 RESID 60 (V): C 176.366 176.366 177.390 -1.024 RESID 60 (V): CA 67.542 67.542 65.298 2.244 RESID 60 (V): CB 32.147 32.147 31.654 0.493 RESID 60 (V): H 8.219 8.219 8.493 -0.274 RESID 61 (K): N 117.987 117.987 119.351 -1.364 RESID 61 (K): HA 3.896 3.896 4.080 -0.184 RESID 61 (K): C 180.230 180.230 178.485 1.745 RESID 61 (K): CA 60.492 60.492 59.725 0.767 RESID 61 (K): CB 32.356 32.356 32.041 0.314 RESID 61 (K): H 8.112 8.112 8.460 -0.348 RESID 62 (E): N 117.610 117.610 118.891 -1.281 RESID 62 (E): HA 3.937 3.937 4.099 -0.162 RESID 62 (E): C 180.103 180.103 179.101 1.002 RESID 62 (E): CA 59.119 59.119 59.742 -0.623 RESID 62 (E): CB 30.052 30.052 28.974 1.078 RESID 62 (E): H 8.493 8.493 8.185 0.308 RESID 63 (V): N 120.585 120.585 118.424 2.161 RESID 63 (V): HA 3.478 3.478 4.033 -0.555 RESID 63 (V): C 176.970 176.970 177.950 -0.980 RESID 63 (V): CA 68.197 68.197 66.295 1.902 RESID 63 (V): CB 31.632 31.632 30.795 0.837 RESID 63 (V): H 8.241 8.241 8.222 0.019 RESID 64 (V): N 118.622 118.622 120.695 -2.073 RESID 64 (V): HA 3.333 3.333 3.688 -0.355 RESID 64 (V): C 177.709 177.709 178.435 -0.726 RESID 64 (V): CA 67.751 67.751 66.880 0.871 RESID 64 (V): CB 31.553 31.553 30.816 0.737 RESID 64 (V): H 8.510 8.510 8.116 0.394 RESID 65 (K): N 118.138 118.138 119.874 -1.736 RESID 65 (K): HA 3.855 3.855 4.013 -0.158 RESID 65 (K): C 178.693 178.693 178.816 -0.123 RESID 65 (K): CA 59.986 59.986 59.800 0.186 RESID 65 (K): CB 32.800 32.800 32.289 0.511 RESID 65 (K): H 7.533 7.533 8.009 -0.476 RESID 66 (A): N 120.585 120.585 121.781 -1.196 RESID 66 (A): HA 4.049 4.049 4.145 -0.096 RESID 66 (A): C 179.745 179.745 178.792 0.953 RESID 66 (A): CA 55.288 55.288 54.591 0.697 RESID 66 (A): CB 19.207 19.207 18.404 0.803 RESID 66 (A): H 7.489 7.489 8.222 -0.733 RESID 67 (L): N 119.402 119.402 115.154 4.248 RESID 67 (L): HA 3.976 3.976 4.218 -0.242 RESID 67 (L): C 180.917 180.917 178.678 2.239 RESID 67 (L): CA 58.115 58.115 56.964 1.151 RESID 67 (L): CB 42.554 42.554 41.909 0.645 RESID 67 (L): H 8.332 8.332 7.608 0.724 RESID 68 (R): N 116.408 116.408 119.156 -2.748 RESID 68 (R): HA 3.787 3.787 4.190 -0.403 RESID 68 (R): C 178.472 178.472 178.222 0.250 RESID 68 (R): CA 59.581 59.581 58.432 1.149 RESID 68 (R): CB 29.946 29.946 30.591 -0.645 RESID 68 (R): H 8.147 8.147 8.097 0.050 RESID 69 (K): N 117.866 117.866 117.953 -0.087 RESID 69 (K): HA 4.232 4.232 4.218 0.014 RESID 69 (K): C 177.005 177.005 177.198 -0.193 RESID 69 (K): CA 56.788 56.788 57.084 -0.297 RESID 69 (K): CB 33.008 33.008 32.364 0.645 RESID 69 (K): H 7.606 7.606 8.174 -0.568 RESID 70 (G): N 106.799 106.799 104.292 2.507 RESID 70 (G): C 175.547 175.547 174.551 0.996 RESID 70 (G): CA 45.969 45.969 45.199 0.770 RESID 70 (G): H 7.678 7.678 7.890 -0.212 RESID 71 (E): N 119.492 119.492 122.477 -2.985 RESID 71 (E): HA 4.199 4.199 4.395 -0.196 RESID 71 (E): C 175.625 175.625 175.361 0.264 RESID 71 (E): CA 57.696 57.696 55.020 2.676 RESID 71 (E): CB 29.620 29.620 28.004 1.616 RESID 71 (E): H 7.686 7.686 8.455 -0.769 RESID 72 (K): N 118.433 118.433 122.021 -3.588 RESID 72 (K): HA 4.863 4.863 4.390 0.473 RESID 72 (K): C 175.983 175.983 176.132 -0.149 RESID 72 (K): CA 54.299 54.299 54.184 0.115 RESID 72 (K): CB 35.140 35.140 33.893 1.247 RESID 72 (K): H 8.202 8.202 7.672 0.530 RESID 73 (G): N 104.719 104.719 107.446 -2.727 RESID 73 (G): C 172.071 172.071 173.407 -1.336 RESID 73 (G): CA 46.798 46.798 45.934 0.864 RESID 73 (G): H 7.214 7.214 8.915 -1.701 RESID 74 (L): N 125.471 125.471 122.952 2.519 RESID 74 (L): HA 4.992 4.992 5.003 -0.011 RESID 74 (L): C 174.651 174.651 174.712 -0.061 RESID 74 (L): CA 54.686 54.686 54.834 -0.148 RESID 74 (L): CB 47.360 47.360 45.978 1.382 RESID 74 (L): H 8.930 8.930 8.353 0.577 RESID 75 (V): N 130.975 130.975 128.802 2.173 RESID 75 (V): HA 4.649 4.649 4.011 0.638 RESID 75 (V): C 173.868 173.868 175.346 -1.478 RESID 75 (V): CA 62.513 62.513 60.035 2.478 RESID 75 (V): CB 32.856 32.856 30.124 2.732 RESID 75 (V): H 8.549 8.549 8.916 -0.367 RESID 76 (V): N 127.452 127.452 129.480 -2.028 RESID 76 (V): HA 4.645 4.645 4.420 0.225 RESID 76 (V): C 173.931 173.931 175.388 -1.457 RESID 76 (V): CA 61.015 61.015 61.179 -0.164 RESID 76 (V): CB 33.844 33.844 30.929 2.915 RESID 76 (V): H 8.754 8.754 8.401 0.353 RESID 77 (I): N 126.301 126.301 127.908 -1.607 RESID 77 (I): HA 4.455 4.455 5.135 -0.680 RESID 77 (I): C 174.965 174.965 174.829 0.136 RESID 77 (I): CA 59.842 59.842 57.883 1.959 RESID 77 (I): CB 40.257 40.257 41.085 -0.828 RESID 77 (I): H 8.530 8.530 8.815 -0.285 RESID 78 (A): N 128.716 128.716 128.418 0.298 RESID 78 (A): HA 4.469 4.469 4.982 -0.513 RESID 78 (A): C 177.979 177.979 179.078 -1.099 RESID 78 (A): CA 52.398 52.398 50.486 1.911 RESID 78 (A): CB 19.600 19.600 19.178 0.422 RESID 78 (A): H 8.538 8.538 8.391 0.147 RESID 79 (G): N 104.343 104.343 111.835 -7.492 RESID 79 (G): C 173.472 173.472 174.492 -1.020 RESID 79 (G): CA 46.239 46.239 47.069 -0.830 RESID 79 (G): H 9.090 9.090 8.549 0.541 RESID 80 (D): N 118.154 118.154 118.848 -0.694 RESID 80 (D): HA 4.855 4.855 4.710 0.145 RESID 80 (D): C 176.500 176.500 175.127 1.373 RESID 80 (D): CA 52.804 52.804 54.229 -1.425 RESID 80 (D): CB 39.410 39.410 41.832 -2.422 RESID 80 (D): H 8.603 8.603 8.555 0.048 RESID 81 (I): N 118.477 118.477 121.357 -2.880 RESID 81 (I): HA 4.073 4.073 4.343 -0.270 RESID 81 (I): C 173.822 173.822 173.563 0.259 RESID 81 (I): CA 59.882 59.882 60.857 -0.975 RESID 81 (I): CB 39.136 39.136 40.385 -1.249 RESID 81 (I): H 6.846 6.846 7.528 -0.682 RESID 82 (S): N 117.552 117.552 120.950 -3.398 RESID 82 (S): HA 4.628 4.628 4.753 -0.125 RESID 82 (S): C 176.920 176.920 172.404 4.516 RESID 82 (S): CA 55.444 55.444 56.014 -0.570 RESID 82 (S): CB 65.268 65.268 64.763 0.505 RESID 82 (S): H 7.774 7.774 8.296 -0.522 RESID 83 (P): HA 4.259 4.259 4.557 -0.298 RESID 83 (P): CA 62.312 62.312 62.771 -0.459 RESID 83 (P): CB 30.564 30.564 32.111 -1.547 RESID 84 (A): N 122.207 122.207 120.300 1.907 RESID 84 (A): HA 3.978 3.978 4.233 -0.255 RESID 84 (A): C 178.699 178.699 178.405 0.294 RESID 84 (A): CA 54.704 54.704 53.800 0.904 RESID 84 (A): CB 19.393 19.393 18.898 0.495 RESID 84 (A): H 8.091 8.091 8.367 -0.276 RESID 85 (D): N 113.440 113.440 119.085 -5.645 RESID 85 (D): HA 4.338 4.338 4.594 -0.256 RESID 85 (D): C 177.723 177.723 177.825 -0.102 RESID 85 (D): CA 56.203 56.203 55.125 1.078 RESID 85 (D): CB 40.562 40.562 39.850 0.712 RESID 85 (D): H 8.148 8.148 8.765 -0.617 RESID 86 (V): N 116.604 116.604 120.981 -4.377 RESID 86 (V): HA 3.925 3.925 3.628 0.297 RESID 86 (V): C 176.966 176.966 177.226 -0.260 RESID 86 (V): CA 65.241 65.241 66.015 -0.774 RESID 86 (V): CB 32.467 32.467 31.927 0.539 RESID 86 (V): H 7.538 7.538 7.283 0.255 RESID 87 (I): N 108.211 108.211 117.594 -9.383 RESID 87 (I): HA 4.565 4.565 3.953 0.612 RESID 87 (I): C 178.116 178.116 176.853 1.263 RESID 87 (I): CA 60.165 60.165 63.323 -3.158 RESID 87 (I): CB 41.048 41.048 37.543 3.505 RESID 87 (I): H 7.283 7.283 7.750 -0.467 RESID 88 (S): N 116.088 116.088 114.749 1.339 RESID 88 (S): HA 4.538 4.538 4.512 0.026 RESID 88 (S): CA 61.852 61.852 59.377 2.474 RESID 88 (S): CB 62.604 62.604 64.058 -1.454 RESID 88 (S): H 7.845 7.845 7.983 -0.138 RESID 89 (H): N 121.004 121.004 120.562 0.442 RESID 89 (H): HA 4.590 4.590 4.640 -0.050 RESID 89 (H): C 176.530 176.530 176.621 -0.091 RESID 89 (H): CA 56.554 56.554 57.172 -0.618 RESID 89 (H): CB 33.261 33.261 31.970 1.291 RESID 89 (H): H 8.450 8.450 7.908 0.542 RESID 90 (I): N 123.909 123.909 122.315 1.594 RESID 90 (I): HA 4.583 4.583 3.528 1.055 RESID 90 (I): CA 62.230 62.230 65.773 -3.543 RESID 90 (I): CB 42.418 42.418 34.971 7.447 RESID 90 (I): H 8.142 8.142 8.279 -0.137 RESID 91 (P): HA 2.974 2.974 4.252 -1.278 RESID 91 (P): C 177.132 177.132 178.867 -1.735 RESID 91 (P): CA 66.917 66.917 65.990 0.926 RESID 91 (P): CB 31.519 31.519 31.035 0.484 RESID 92 (V): N 114.761 114.761 119.196 -4.435 RESID 92 (V): HA 3.570 3.570 3.777 -0.207 RESID 92 (V): C 177.995 177.995 177.918 0.077 RESID 92 (V): CA 66.358 66.358 65.997 0.361 RESID 92 (V): CB 31.694 31.694 31.517 0.177 RESID 92 (V): H 6.505 6.505 7.588 -1.083 RESID 93 (L): N 120.572 120.572 119.208 1.364 RESID 93 (L): HA 4.200 4.200 4.083 0.117 RESID 93 (L): C 180.452 180.452 178.463 1.989 RESID 93 (L): CA 57.938 57.938 58.040 -0.102 RESID 93 (L): CB 43.394 43.394 40.997 2.397 RESID 93 (L): H 7.432 7.432 8.172 -0.740 RESID 94 (C): N 117.330 117.330 118.715 -1.385 RESID 94 (C): HA 3.827 3.827 4.128 -0.301 RESID 94 (C): C 177.986 177.986 176.257 1.729 RESID 94 (C): CA 65.483 65.483 63.541 1.942 RESID 94 (C): CB 26.552 26.552 27.066 -0.514 RESID 94 (C): H 8.423 8.423 8.024 0.399 RESID 95 (E): N 120.766 120.766 119.965 0.801 RESID 95 (E): HA 3.512 3.512 4.175 -0.663 RESID 95 (E): C 180.736 180.736 177.526 3.210 RESID 95 (E): CA 59.909 59.909 58.529 1.380 RESID 95 (E): CB 29.108 29.108 29.437 -0.329 RESID 95 (E): H 8.237 8.237 7.939 0.298 RESID 96 (D): N 120.591 120.591 118.259 2.332 RESID 96 (D): HA 4.311 4.311 4.458 -0.147 RESID 96 (D): C 178.004 178.004 177.651 0.353 RESID 96 (D): CA 57.549 57.549 56.022 1.527 RESID 96 (D): CB 41.083 41.083 41.282 -0.199 RESID 96 (D): H 8.345 8.345 7.879 0.466 RESID 97 (H): N 115.844 115.844 115.208 0.636 RESID 97 (H): HA 4.575 4.575 4.866 -0.291 RESID 97 (H): C 173.728 173.728 174.504 -0.776 RESID 97 (H): CA 57.418 57.418 56.133 1.285 RESID 97 (H): CB 30.067 30.067 32.757 -2.690 RESID 97 (H): H 7.663 7.663 7.837 -0.174 RESID 98 (S): N 114.813 114.813 115.579 -0.766 RESID 98 (S): HA 4.097 4.097 4.154 -0.057 RESID 98 (S): C 173.789 173.789 172.713 1.076 RESID 98 (S): CA 59.255 59.255 59.359 -0.104 RESID 98 (S): CB 61.602 61.602 62.354 -0.752 RESID 98 (S): H 7.861 7.861 8.287 -0.426 RESID 99 (V): N 123.227 123.227 122.571 0.656 RESID 99 (V): HA 4.157 4.157 4.624 -0.467 RESID 99 (V): C 174.345 174.345 174.320 0.025 RESID 99 (V): CA 58.923 58.923 58.801 0.122 RESID 99 (V): CB 35.133 35.133 36.004 -0.871 RESID 99 (V): H 8.603 8.603 8.343 0.260 RESID 100 (P): HA 4.260 4.260 4.512 -0.252 RESID 100 (P): C 173.335 173.335 175.181 -1.846 RESID 100 (P): CA 63.165 63.165 63.069 0.096 RESID 100 (P): CB 32.083 32.083 29.723 2.360 RESID 101 (Y): N 114.840 114.840 124.825 -9.985 RESID 101 (Y): HA 5.900 5.900 4.764 1.136 RESID 101 (Y): C 170.503 170.503 173.235 -2.732 RESID 101 (Y): CA 53.986 53.986 56.664 -2.679 RESID 101 (Y): CB 41.998 41.998 40.726 1.272 RESID 101 (Y): H 6.219 6.219 8.029 -1.810 RESID 102 (I): N 112.118 112.118 124.473 -12.355 RESID 102 (I): HA 4.488 4.488 4.152 0.336 RESID 102 (I): C 171.963 171.963 173.131 -1.168 RESID 102 (I): CA 55.343 55.343 58.666 -3.323 RESID 102 (I): CB 43.317 43.317 42.042 1.275 RESID 102 (I): H 7.954 7.954 8.575 -0.621 RESID 103 (F): N 122.272 122.272 124.032 -1.760 RESID 103 (F): HA 5.945 5.945 5.358 0.587 RESID 103 (F): C 176.374 176.374 173.776 2.598 RESID 103 (F): CA 56.520 56.520 54.837 1.683 RESID 103 (F): CB 40.518 40.518 41.736 -1.218 RESID 103 (F): H 8.087 8.087 7.939 0.148 RESID 104 (I): N 114.672 114.672 116.541 -1.869 RESID 104 (I): HA 2.991 2.991 4.494 -1.503 RESID 104 (I): C 175.387 175.387 174.120 1.267 RESID 104 (I): CA 57.903 57.903 58.022 -0.119 RESID 104 (I): CB 38.207 38.207 40.714 -2.507 RESID 104 (I): H 8.847 8.847 8.830 0.017 RESID 105 (P): HA 3.918 3.918 4.563 -0.645 RESID 105 (P): C 177.442 177.442 176.017 1.425 RESID 105 (P): CA 64.823 64.823 63.102 1.721 RESID 105 (P): CB 35.906 35.906 30.337 5.569 RESID 106 (S): N 113.113 113.113 117.964 -4.851 RESID 106 (S): HA 4.261 4.261 4.746 -0.485 RESID 106 (S): C 175.111 175.111 174.493 0.618 RESID 106 (S): CA 60.111 60.111 58.101 2.010 RESID 106 (S): CB 63.687 63.687 65.888 -2.200 RESID 106 (S): H 7.904 7.904 8.094 -0.190 RESID 107 (K): N 119.830 119.830 127.198 -7.368 RESID 107 (K): HA 4.187 4.187 3.975 0.212 RESID 107 (K): CA 58.783 58.783 59.501 -0.718 RESID 107 (K): CB 30.951 30.951 32.098 -1.147 RESID 107 (K): H 8.314 8.314 8.768 -0.454 RESID 108 (Q): N 123.860 123.860 118.650 5.210 RESID 108 (Q): HA 4.001 4.001 4.134 -0.133 RESID 108 (Q): CA 58.831 58.831 58.811 0.020 RESID 108 (Q): CB 28.451 28.451 27.826 0.625 RESID 108 (Q): H 8.510 8.510 8.751 -0.241 RESID 109 (D): N 121.145 121.145 121.669 -0.524 RESID 109 (D): HA 4.389 4.389 4.412 -0.023 RESID 109 (D): C 178.552 178.552 178.619 -0.067 RESID 109 (D): H 7.966 7.966 8.100 -0.134 RESID 110 (L): N 121.098 121.098 120.958 0.140 RESID 110 (L): HA 3.955 3.955 4.052 -0.097 RESID 110 (L): C 178.953 178.953 179.140 -0.187 RESID 110 (L): CA 56.538 56.538 57.980 -1.442 RESID 110 (L): CB 40.845 40.845 41.331 -0.486 RESID 110 (L): H 7.932 7.932 8.341 -0.409 RESID 111 (G): N 105.659 105.659 106.041 -0.382 RESID 111 (G): C 175.510 175.510 175.675 -0.165 RESID 111 (G): CA 47.037 47.037 47.048 -0.011 RESID 111 (G): H 8.006 8.006 8.420 -0.414 RESID 112 (A): N 122.987 122.987 124.337 -1.350 RESID 112 (A): HA 4.112 4.112 4.143 -0.031 RESID 112 (A): C 179.350 179.350 179.445 -0.095 RESID 112 (A): CA 53.930 53.930 54.623 -0.693 RESID 112 (A): CB 18.727 18.727 18.255 0.472 RESID 112 (A): H 7.824 7.824 7.883 -0.059 RESID 113 (A): N 121.466 121.466 120.739 0.727 RESID 113 (A): HA 4.189 4.189 4.059 0.130 RESID 113 (A): C 177.368 177.368 178.867 -1.499 RESID 113 (A): CA 53.750 53.750 54.675 -0.925 RESID 113 (A): CB 19.231 19.231 19.055 0.176 RESID 113 (A): H 7.785 7.785 7.918 -0.133 RESID 114 (G): N 104.016 104.016 104.635 -0.619 RESID 114 (G): CA 45.256 45.256 45.554 -0.298 RESID 114 (G): H 7.742 7.742 8.111 -0.369 RESID 115 (A): HA 4.100 4.100 4.612 -0.512 RESID 115 (A): C 176.526 176.526 176.365 0.161 RESID 115 (A): CA 53.482 53.482 52.042 1.440 RESID 115 (A): CB 19.825 19.825 19.661 0.164 RESID 116 (T): N 116.236 116.236 116.827 -0.591 RESID 116 (T): HA 4.718 4.718 3.988 0.730 RESID 116 (T): CA 57.275 57.275 64.537 -7.262 RESID 116 (T): CB 64.878 64.878 68.925 -4.047 RESID 116 (T): H 8.068 8.068 8.670 -0.602 RESID 119 (P): HA 4.072 4.072 4.514 -0.442 RESID 119 (P): CB 32.154 32.154 32.245 -0.091 RESID 120 (T): N 119.680 119.680 112.484 7.196 RESID 120 (T): C 175.333 175.333 173.899 1.434 RESID 120 (T): CB 71.769 71.769 71.904 -0.135 RESID 120 (T): H 8.002 8.002 8.283 -0.281 RESID 121 (S): N 115.589 115.589 113.325 2.264 RESID 121 (S): HA 4.325 4.325 4.696 -0.371 RESID 121 (S): C 172.929 172.929 172.710 0.219 RESID 121 (S): CA 59.722 59.722 58.476 1.246 RESID 121 (S): CB 64.608 64.608 64.835 -0.227 RESID 121 (S): H 7.335 7.335 8.454 -1.119 RESID 122 (V): N 116.044 116.044 120.120 -4.076 RESID 122 (V): HA 5.200 5.200 4.685 0.515 RESID 122 (V): C 172.465 172.465 174.078 -1.613 RESID 122 (V): CA 59.819 59.819 61.033 -1.214 RESID 122 (V): CB 33.368 33.368 33.150 0.218 RESID 122 (V): H 7.152 7.152 7.710 -0.557 RESID 123 (V): N 119.350 119.350 124.538 -5.188 RESID 123 (V): HA 5.091 5.091 4.808 0.283 RESID 123 (V): C 173.214 173.214 174.058 -0.844 RESID 123 (V): CA 59.219 59.219 60.699 -1.480 RESID 123 (V): CB 36.362 36.362 36.542 -0.180 RESID 123 (V): H 8.851 8.851 8.691 0.160 RESID 124 (F): N 122.568 122.568 124.885 -2.317 RESID 124 (F): HA 5.613 5.613 5.239 0.374 RESID 124 (F): C 174.887 174.887 175.213 -0.326 RESID 124 (F): CA 52.961 52.961 56.150 -3.189 RESID 124 (F): CB 42.788 42.788 42.471 0.317 RESID 124 (F): H 9.051 9.051 9.261 -0.210 RESID 125 (I): N 127.707 127.707 128.153 -0.446 RESID 125 (I): HA 4.264 4.264 4.250 0.014 RESID 125 (I): C 173.870 173.870 175.093 -1.223 RESID 125 (I): CA 61.789 61.789 60.230 1.559 RESID 125 (I): CB 39.785 39.785 37.175 2.611 RESID 125 (I): H 9.477 9.477 9.475 0.002 RESID 126 (V): N 126.579 126.579 121.970 4.609 RESID 126 (V): HA 4.566 4.566 4.756 -0.190 RESID 126 (V): C 173.829 173.829 173.133 0.696 RESID 126 (V): CA 58.701 58.701 58.474 0.227 RESID 126 (V): CB 32.989 32.989 35.132 -2.143 RESID 126 (V): H 8.149 8.149 8.841 -0.692 RESID 127 (P): HA 4.035 4.035 4.569 -0.534 RESID 127 (P): C 177.766 177.766 177.459 0.307 RESID 127 (P): CA 63.684 63.684 62.882 0.802 RESID 127 (P): CB 32.178 32.178 33.069 -0.891 RESID 128 (G): N 108.618 108.618 110.790 -2.172 RESID 128 (G): CA 45.787 45.787 45.560 0.227 RESID 128 (G): H 7.970 7.970 8.249 -0.279 RESID 129 (S): N 113.620 113.620 114.683 -1.063 RESID 129 (S): HA 4.317 4.317 4.549 -0.232 RESID 129 (S): C 180.379 180.379 173.870 6.509 RESID 129 (S): CA 58.566 58.566 57.199 1.367 RESID 129 (S): H 7.952 7.952 7.901 0.051 RESID 130 (N): N 120.775 120.775 116.620 4.155 RESID 130 (N): HA 3.964 3.964 4.647 -0.683 RESID 130 (N): C 178.664 178.664 177.774 0.890 RESID 130 (N): CA 57.689 57.689 55.101 2.588 RESID 130 (N): CB 42.288 42.288 38.234 4.054 RESID 130 (N): H 8.300 8.300 8.694 -0.394 RESID 131 (K): N 119.316 119.316 120.890 -1.574 RESID 131 (K): HA 4.095 4.095 4.170 -0.075 RESID 131 (K): C 178.290 178.290 178.841 -0.551 RESID 131 (K): CA 59.062 59.062 58.446 0.616 RESID 131 (K): CB 29.745 29.745 31.978 -2.233 RESID 131 (K): H 7.896 7.896 8.094 -0.198 RESID 132 (K): N 117.523 117.523 119.115 -1.592 RESID 132 (K): C 176.927 176.927 178.925 -1.998 RESID 132 (K): CA 58.555 58.555 58.881 -0.326 RESID 132 (K): CB 30.578 30.578 31.329 -0.751 RESID 132 (K): H 7.791 7.791 7.908 -0.117 RESID 133 (K): HA 4.236 4.236 4.081 0.155 RESID 133 (K): C 176.606 176.606 177.205 -0.599 RESID 133 (K): CA 57.225 57.225 58.929 -1.704 RESID 133 (K): CB 33.151 33.151 32.421 0.730 RESID 134 (D): N 120.311 120.311 116.901 3.410 RESID 134 (D): HA 4.584 4.584 4.775 -0.191 RESID 134 (D): C 176.899 176.899 176.210 0.689 RESID 134 (D): CA 54.402 54.402 53.993 0.409 RESID 134 (D): CB 41.568 41.568 41.014 0.554 RESID 134 (D): H 8.267 8.267 7.890 0.377 RESID 135 (G): N 108.751 108.751 110.213 -1.462 RESID 135 (G): C 174.683 174.683 174.484 0.199 RESID 135 (G): CA 45.985 45.985 45.220 0.765 RESID 135 (G): H 8.235 8.235 7.681 0.554 RESID 136 (K): N 120.306 120.306 120.658 -0.352 RESID 136 (K): HA 4.279 4.279 4.228 0.051 RESID 136 (K): C 175.145 175.145 177.785 -2.640 RESID 136 (K): CA 56.875 56.875 56.001 0.874 RESID 136 (K): CB 32.987 32.987 33.167 -0.180 RESID 136 (K): H 8.148 8.148 7.982 0.166 RESID 137 (N): N 118.958 118.958 119.945 -0.987 RESID 137 (N): HA 4.707 4.707 4.527 0.180 RESID 137 (N): C 175.849 175.849 176.864 -1.015 RESID 137 (N): CA 53.816 53.816 55.496 -1.681 RESID 137 (N): CB 39.070 39.070 38.572 0.499 RESID 137 (N): H 8.406 8.406 8.648 -0.242 RESID 138 (K): N 121.782 121.782 121.189 0.593 RESID 138 (K): HA 4.255 4.255 3.961 0.294 RESID 138 (K): CA 56.641 56.641 59.659 -3.018 RESID 138 (K): CB 32.911 32.911 32.126 0.785 RESID 138 (K): H 8.316 8.316 8.401 -0.085 RESID 139 (E): N 121.053 121.053 117.780 3.273 RESID 139 (E): CA 57.449 57.449 59.797 -2.348 RESID 139 (E): CB 29.983 29.983 28.989 0.994 RESID 139 (E): H 8.459 8.459 8.427 0.032 RESID 141 (E): N 122.191 122.191 119.686 2.505 RESID 141 (E): HA 4.268 4.268 4.232 0.036 RESID 141 (E): CA 64.025 64.025 59.214 4.811 RESID 141 (E): CB 32.117 32.117 29.782 2.335 RESID 141 (E): H 8.291 8.291 8.168 0.123 RESID 142 (Y): N 115.802 115.802 120.979 -5.177 RESID 142 (Y): HA 4.996 4.996 4.031 0.965 RESID 142 (Y): C 175.381 175.381 177.430 -2.049 RESID 142 (Y): CA 57.581 57.581 61.712 -4.131 RESID 142 (Y): CB 39.533 39.533 38.283 1.250 RESID 142 (Y): H 7.344 7.344 8.966 -1.622 RESID 143 (K): N 123.473 123.473 118.700 4.773 RESID 143 (K): HA 3.628 3.628 3.488 0.140 RESID 143 (K): C 177.659 177.659 178.810 -1.151 RESID 143 (K): CA 59.988 59.988 59.239 0.749 RESID 143 (K): CB 32.294 32.294 31.938 0.356 RESID 143 (K): H 7.376 7.376 8.039 -0.663 RESID 144 (E): N 118.799 118.799 118.699 0.100 RESID 144 (E): HA 4.048 4.048 3.904 0.144 RESID 144 (E): C 179.583 179.583 178.977 0.606 RESID 144 (E): CA 60.200 60.200 59.888 0.312 RESID 144 (E): CB 29.237 29.237 29.624 -0.387 RESID 144 (E): H 8.558 8.558 8.170 0.388 RESID 145 (S): N 116.121 116.121 115.127 0.994 RESID 145 (S): HA 4.319 4.319 4.202 0.117 RESID 145 (S): C 176.522 176.522 176.454 0.068 RESID 145 (S): CA 61.990 61.990 61.661 0.329 RESID 145 (S): CB 63.293 63.293 63.026 0.267 RESID 145 (S): H 8.094 8.094 8.043 0.051 RESID 146 (F): N 122.311 122.311 124.152 -1.841 RESID 146 (F): HA 4.021 4.021 4.016 0.005 RESID 146 (F): C 176.001 176.001 176.320 -0.319 RESID 146 (F): CA 62.504 62.504 61.484 1.020 RESID 146 (F): CB 39.861 39.861 38.916 0.945 RESID 146 (F): H 8.536 8.536 8.248 0.288 RESID 147 (N): N 117.908 117.908 117.218 0.690 RESID 147 (N): HA 4.252 4.252 4.195 0.057 RESID 147 (N): C 178.315 178.315 177.482 0.833 RESID 147 (N): CA 56.226 56.226 56.448 -0.222 RESID 147 (N): CB 37.990 37.990 38.436 -0.446 RESID 147 (N): H 8.795 8.795 8.807 -0.012 RESID 148 (E): N 119.868 119.868 120.036 -0.168 RESID 148 (E): HA 4.024 4.024 3.979 0.045 RESID 148 (E): C 179.410 179.410 178.664 0.746 RESID 148 (E): CA 59.710 59.710 59.472 0.238 RESID 148 (E): CB 30.063 30.063 29.579 0.484 RESID 148 (E): H 7.764 7.764 7.866 -0.102 RESID 149 (V): N 119.684 119.684 116.577 3.107 RESID 149 (V): HA 3.544 3.544 3.737 -0.193 RESID 149 (V): C 177.613 177.613 178.116 -0.503 RESID 149 (V): CA 66.977 66.977 66.201 0.775 RESID 149 (V): CB 30.605 30.605 31.371 -0.766 RESID 149 (V): H 7.973 7.973 7.916 0.057 RESID 150 (V): N 119.782 119.782 121.323 -1.541 RESID 150 (V): HA 3.164 3.164 3.420 -0.256 RESID 150 (V): C 177.499 177.499 178.190 -0.691 RESID 150 (V): CA 68.301 68.301 66.606 1.696 RESID 150 (V): CB 31.483 31.483 31.134 0.349 RESID 150 (V): H 8.452 8.452 8.346 0.106 RESID 151 (K): N 118.842 118.842 119.445 -0.603 RESID 151 (K): HA 4.024 4.024 4.001 0.023 RESID 151 (K): C 179.862 179.862 178.855 1.007 RESID 151 (K): CA 59.947 59.947 58.989 0.958 RESID 151 (K): CB 32.481 32.481 31.973 0.508 RESID 151 (K): H 7.595 7.595 8.113 -0.518 RESID 152 (E): N 120.243 120.243 120.217 0.026 RESID 152 (E): HA 4.052 4.052 4.100 -0.048 RESID 152 (E): C 179.528 179.528 178.980 0.548 RESID 152 (E): CA 60.178 60.178 59.328 0.851 RESID 152 (E): CB 29.949 29.949 29.740 0.209 RESID 152 (E): H 7.513 7.513 7.947 -0.434 RESID 153 (V): N 120.596 120.596 119.235 1.361 RESID 153 (V): HA 3.464 3.464 3.811 -0.347 RESID 153 (V): C 177.984 177.984 177.309 0.675 RESID 153 (V): CA 68.047 68.047 65.050 2.997 RESID 153 (V): CB 32.056 32.056 31.678 0.378 RESID 153 (V): H 8.649 8.649 7.911 0.738 RESID 154 (Q): N 118.317 118.317 118.601 -0.284 RESID 154 (Q): HA 3.986 3.986 4.175 -0.189 RESID 154 (Q): C 178.984 178.984 176.706 2.278 RESID 154 (Q): CA 59.716 59.716 57.986 1.730 RESID 154 (Q): CB 28.261 28.261 29.286 -1.025 RESID 154 (Q): H 8.947 8.947 7.786 1.161 RESID 155 (A): N 120.688 120.688 122.668 -1.980 RESID 155 (A): HA 3.484 3.484 4.209 -0.725 RESID 155 (A): C 180.759 180.759 177.586 3.173 RESID 155 (A): CA 55.257 55.257 53.420 1.837 RESID 155 (A): CB 18.446 18.446 19.526 -1.080 RESID 155 (A): H 7.494 7.494 7.914 -0.420 N HA C CA CB H RESID 38 (K): -0.003 0.031 0.740 1.208 1.133 0.002 RESID 39 (L): 0.454 0.278 0.229 -0.273 -1.090 0.141 RESID 40 (N): 1.612 -0.164 -1.024 1.178 2.037 1.434 RESID 41 (K): -4.285 0.115 0.274 0.244 0.346 -0.570 RESID 42 (K): -0.594 0.082 1.472 0.564 1.272 -0.593 RESID 43 (V): 3.124 -0.364 -0.523 1.204 0.148 1.111 RESID 44 (L): -0.204 0.138 0.542 0.055 0.133 0.184 RESID 45 (K): 1.071 0.001 -0.421 0.368 0.563 -0.358 RESID 46 (T): -0.972 0.174 -0.517 1.239 -0.586 -0.315 RESID 47 (V): -0.581 -0.635 0.611 2.146 0.176 0.511 RESID 48 (K): -0.836 -0.206 ----- 0.584 0.640 -0.911 RESID 49 (K): 2.929 -0.203 0.635 1.205 0.843 -0.319 RESID 50 (A): 0.995 -0.352 0.851 0.942 1.345 0.417 RESID 51 (S): 2.297 0.583 2.655 0.866 0.002 0.440 RESID 52 (K): 4.503 -0.162 0.467 1.684 -0.663 0.115 RESID 53 (A): -1.105 -0.031 -1.461 0.533 0.249 -0.351 RESID 54 (K): -4.826 0.098 2.030 0.583 -1.832 0.020 RESID 55 (N): 0.315 0.361 -1.160 -2.307 0.065 0.205 RESID 56 (V): -5.886 0.749 0.655 -0.428 3.111 -0.219 RESID 57 (K): -3.432 -0.012 0.466 0.609 0.544 0.507 RESID 58 (R): -1.388 0.250 -0.484 1.067 2.165 0.120 RESID 59 (G): 0.956 ----- -0.992 0.556 ----- -0.503 RESID 60 (V): -1.985 0.395 -1.024 2.244 0.493 -0.274 RESID 61 (K): -1.364 -0.184 1.745 0.767 0.314 -0.348 RESID 62 (E): -1.281 -0.162 1.002 -0.623 1.078 0.308 RESID 63 (V): 2.161 -0.555 -0.980 1.902 0.837 0.019 RESID 64 (V): -2.073 -0.355 -0.726 0.871 0.737 0.394 RESID 65 (K): -1.736 -0.158 -0.123 0.186 0.511 -0.476 RESID 66 (A): -1.196 -0.096 0.953 0.697 0.803 -0.733 RESID 67 (L): 4.248 -0.242 2.239 1.151 0.645 0.724 RESID 68 (R): -2.748 -0.403 0.250 1.149 -0.645 0.050 RESID 69 (K): -0.087 0.014 -0.193 -0.297 0.645 -0.568 RESID 70 (G): 2.507 ----- 0.996 0.770 ----- -0.212 RESID 71 (E): -2.985 -0.196 0.264 2.676 1.616 -0.769 RESID 72 (K): -3.588 0.473 -0.149 0.115 1.247 0.530 RESID 73 (G): -2.727 ----- -1.336 0.864 ----- -1.701 RESID 74 (L): 2.519 -0.011 -0.061 -0.148 1.382 0.577 RESID 75 (V): 2.173 0.638 -1.478 2.478 2.732 -0.367 RESID 76 (V): -2.028 0.225 -1.457 -0.164 2.915 0.353 RESID 77 (I): -1.607 -0.680 0.136 1.959 -0.828 -0.285 RESID 78 (A): 0.298 -0.513 -1.099 1.911 0.422 0.147 RESID 79 (G): -7.492 ----- -1.020 -0.830 ----- 0.541 RESID 80 (D): -0.694 0.145 1.373 -1.425 -2.422 0.048 RESID 81 (I): -2.880 -0.270 0.259 -0.975 -1.249 -0.682 RESID 82 (S): -3.398 -0.125 4.516 -0.570 0.505 -0.522 RESID 83 (P): ----- -0.298 ----- -0.459 -1.547 ----- RESID 84 (A): 1.907 -0.255 0.294 0.904 0.495 -0.276 RESID 85 (D): -5.645 -0.256 -0.102 1.078 0.712 -0.617 RESID 86 (V): -4.377 0.297 -0.260 -0.774 0.539 0.255 RESID 87 (I): -9.383 0.612 1.263 -3.158 3.505 -0.467 RESID 88 (S): 1.339 0.026 ----- 2.474 -1.454 -0.138 RESID 89 (H): 0.442 -0.050 -0.091 -0.618 1.291 0.542 RESID 90 (I): 1.594 1.055 ----- -3.543 7.447 -0.137 RESID 91 (P): ----- -1.278 -1.735 0.926 0.484 ----- RESID 92 (V): -4.435 -0.207 0.077 0.361 0.177 -1.083 RESID 93 (L): 1.364 0.117 1.989 -0.102 2.397 -0.740 RESID 94 (C): -1.385 -0.301 1.729 1.942 -0.514 0.399 RESID 95 (E): 0.801 -0.663 3.210 1.380 -0.329 0.298 RESID 96 (D): 2.332 -0.147 0.353 1.527 -0.199 0.466 RESID 97 (H): 0.636 -0.291 -0.776 1.285 -2.690 -0.174 RESID 98 (S): -0.766 -0.057 1.076 -0.104 -0.752 -0.426 RESID 99 (V): 0.656 -0.467 0.025 0.122 -0.871 0.260 RESID 100 (P): ----- -0.252 -1.846 0.096 2.360 ----- RESID 101 (Y): -9.985 1.136 -2.732 -2.679 1.272 -1.810 RESID 102 (I): -12.355 0.336 -1.168 -3.323 1.275 -0.621 RESID 103 (F): -1.760 0.587 2.598 1.683 -1.218 0.148 RESID 104 (I): -1.869 -1.503 1.267 -0.119 -2.507 0.017 RESID 105 (P): ----- -0.645 1.425 1.721 5.569 ----- RESID 106 (S): -4.851 -0.485 0.618 2.010 -2.200 -0.190 RESID 107 (K): -7.368 0.212 ----- -0.718 -1.147 -0.454 RESID 108 (Q): 5.210 -0.133 ----- 0.020 0.625 -0.241 RESID 109 (D): -0.524 -0.023 -0.067 ----- ----- -0.134 RESID 110 (L): 0.140 -0.097 -0.187 -1.442 -0.486 -0.409 RESID 111 (G): -0.382 ----- -0.165 -0.011 ----- -0.414 RESID 112 (A): -1.350 -0.031 -0.095 -0.693 0.472 -0.059 RESID 113 (A): 0.727 0.130 -1.499 -0.925 0.176 -0.133 RESID 114 (G): -0.619 ----- ----- -0.298 ----- -0.369 RESID 115 (A): ----- -0.512 0.161 1.440 0.164 ----- RESID 116 (T): -0.591 0.730 ----- -7.262 -4.047 -0.602 RESID 119 (P): ----- -0.442 ----- ----- -0.091 ----- RESID 120 (T): 7.196 ----- 1.434 ----- -0.135 -0.281 RESID 121 (S): 2.264 -0.371 0.219 1.246 -0.227 -1.119 RESID 122 (V): -4.076 0.515 -1.613 -1.214 0.218 -0.557 RESID 123 (V): -5.188 0.283 -0.844 -1.480 -0.180 0.160 RESID 124 (F): -2.317 0.374 -0.326 -3.189 0.317 -0.210 RESID 125 (I): -0.446 0.014 -1.223 1.559 2.611 0.002 RESID 126 (V): 4.609 -0.190 0.696 0.227 -2.143 -0.692 RESID 127 (P): ----- -0.534 0.307 0.802 -0.891 ----- RESID 128 (G): -2.172 ----- ----- 0.227 ----- -0.279 RESID 129 (S): -1.063 -0.232 6.509 1.367 ----- 0.051 RESID 130 (N): 4.155 -0.683 0.890 2.588 4.054 -0.394 RESID 131 (K): -1.574 -0.075 -0.551 0.616 -2.233 -0.198 RESID 132 (K): -1.592 ----- -1.998 -0.326 -0.751 -0.117 RESID 133 (K): ----- 0.155 -0.599 -1.704 0.730 ----- RESID 134 (D): 3.410 -0.191 0.689 0.409 0.554 0.377 RESID 135 (G): -1.462 ----- 0.199 0.765 ----- 0.554 RESID 136 (K): -0.352 0.051 -2.640 0.874 -0.180 0.166 RESID 137 (N): -0.987 0.180 -1.015 -1.681 0.499 -0.242 RESID 138 (K): 0.593 0.294 ----- -3.018 0.785 -0.085 RESID 139 (E): 3.273 ----- ----- -2.348 0.994 0.032 RESID 141 (E): 2.505 0.036 ----- 4.811 2.335 0.123 RESID 142 (Y): -5.177 0.965 -2.049 -4.131 1.250 -1.622 RESID 143 (K): 4.773 0.140 -1.151 0.749 0.356 -0.663 RESID 144 (E): 0.100 0.144 0.606 0.312 -0.387 0.388 RESID 145 (S): 0.994 0.117 0.068 0.329 0.267 0.051 RESID 146 (F): -1.841 0.005 -0.319 1.020 0.945 0.288 RESID 147 (N): 0.690 0.057 0.833 -0.222 -0.446 -0.012 RESID 148 (E): -0.168 0.045 0.746 0.238 0.484 -0.102 RESID 149 (V): 3.107 -0.193 -0.503 0.775 -0.766 0.057 RESID 150 (V): -1.541 -0.256 -0.691 1.696 0.349 0.106 RESID 151 (K): -0.603 0.023 1.007 0.958 0.508 -0.518 RESID 152 (E): 0.026 -0.048 0.548 0.851 0.209 -0.434 RESID 153 (V): 1.361 -0.347 0.675 2.997 0.378 0.738 RESID 154 (Q): -0.284 -0.189 2.278 1.730 -1.025 1.161 RESID 155 (A): -1.980 -0.725 3.173 1.837 -1.080 -0.420 DATA CS_STAT_INFO N RMS: 3.235 ppm Count: 108 Average Difference: 0.685 +/- 3.176 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 121 Average Difference: 0.015 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.493 ppm Count: 103 Average Difference: -0.145 +/- 1.493 ppm DATA CS_STAT_INFO CA RMS: 1.656 ppm Count: 113 Average Difference: -0.290 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 106 Average Difference: -0.373 +/- 1.580 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 108 Average Difference: 0.129 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.910 1.026 RESID 37 (K): HA 4.053 4.053 4.003 0.050 RESID 37 (K): C 172.929 172.929 177.763 -4.834 RESID 37 (K): CA 60.975 60.975 58.982 1.993 RESID 37 (K): CB 32.607 32.607 32.342 0.265 RESID 37 (K): H 7.564 7.564 8.582 -1.018 RESID 38 (K): N 118.300 118.300 117.547 0.753 RESID 38 (K): HA 4.045 4.045 4.064 -0.019 RESID 38 (K): C 179.361 179.361 178.157 1.204 RESID 38 (K): CA 59.930 59.930 58.660 1.270 RESID 38 (K): CB 32.885 32.885 31.656 1.229 RESID 38 (K): H 8.234 8.234 8.215 0.019 RESID 39 (L): N 122.081 122.081 121.400 0.681 RESID 39 (L): HA 4.135 4.135 3.863 0.272 RESID 39 (L): C 178.433 178.433 178.263 0.170 RESID 39 (L): CA 57.726 57.726 58.674 -0.948 RESID 39 (L): CB 40.588 40.588 41.720 -1.132 RESID 39 (L): H 7.856 7.856 7.887 -0.031 RESID 40 (N): N 118.758 118.758 115.055 3.703 RESID 40 (N): HA 3.994 3.994 4.328 -0.334 RESID 40 (N): C 176.246 176.246 177.406 -1.160 RESID 40 (N): CA 57.843 57.843 56.314 1.529 RESID 40 (N): CB 40.430 40.430 38.222 2.208 RESID 40 (N): H 9.241 9.241 8.133 1.108 RESID 41 (K): N 115.665 115.665 120.862 -5.197 RESID 41 (K): HA 3.929 3.929 3.999 -0.070 RESID 41 (K): C 179.318 179.318 178.828 0.490 RESID 41 (K): CA 60.130 60.130 59.427 0.703 RESID 41 (K): CB 32.580 32.580 32.349 0.231 RESID 41 (K): H 7.239 7.239 7.435 -0.196 RESID 42 (K): N 119.038 119.038 118.937 0.101 RESID 42 (K): HA 4.037 4.037 4.015 0.022 RESID 42 (K): C 180.428 180.428 179.099 1.329 RESID 42 (K): CA 60.178 60.178 59.751 0.428 RESID 42 (K): CB 33.670 33.670 32.428 1.242 RESID 42 (K): H 7.358 7.358 7.893 -0.535 RESID 43 (V): N 122.489 122.489 119.319 3.170 RESID 43 (V): HA 3.263 3.263 3.736 -0.473 RESID 43 (V): C 177.823 177.823 177.967 -0.144 RESID 43 (V): CA 67.836 67.836 67.134 0.702 RESID 43 (V): CB 31.523 31.523 31.620 -0.097 RESID 43 (V): H 9.167 9.167 8.167 1.000 RESID 44 (L): N 119.740 119.740 118.066 1.674 RESID 44 (L): HA 3.964 3.964 4.132 -0.168 RESID 44 (L): C 179.700 179.700 179.062 0.638 RESID 44 (L): CA 58.742 58.742 58.158 0.584 RESID 44 (L): CB 41.239 41.239 41.143 0.096 RESID 44 (L): H 8.437 8.437 8.404 0.033 RESID 45 (K): N 119.832 119.832 119.291 0.541 RESID 45 (K): HA 4.013 4.013 4.124 -0.111 RESID 45 (K): C 178.847 178.847 179.229 -0.382 RESID 45 (K): CA 60.146 60.146 59.168 0.978 RESID 45 (K): CB 32.583 32.583 31.641 0.942 RESID 45 (K): H 7.857 7.857 8.344 -0.487 RESID 46 (T): N 116.695 116.695 117.371 -0.676 RESID 46 (T): HA 4.327 4.327 4.209 0.118 RESID 46 (T): C 176.211 176.211 176.492 -0.281 RESID 46 (T): CA 68.237 68.237 67.342 0.895 RESID 46 (T): CB 68.312 68.312 68.728 -0.416 RESID 46 (T): H 7.796 7.796 8.077 -0.281 RESID 47 (V): N 122.013 122.013 121.965 0.048 RESID 47 (V): HA 3.235 3.235 3.788 -0.553 RESID 47 (V): C 177.909 177.909 177.023 0.886 RESID 47 (V): CA 67.838 67.838 66.388 1.450 RESID 47 (V): CB 31.706 31.706 31.768 -0.062 RESID 47 (V): H 8.762 8.762 8.348 0.414 RESID 48 (K): N 118.035 118.035 120.245 -2.210 RESID 48 (K): HA 3.828 3.828 3.942 -0.114 RESID 48 (K): CA 59.960 59.960 59.872 0.088 RESID 48 (K): CB 32.837 32.837 32.275 0.562 RESID 48 (K): H 7.492 7.492 8.080 -0.588 RESID 49 (K): N 120.565 120.565 118.214 2.351 RESID 49 (K): HA 3.952 3.952 3.990 -0.038 RESID 49 (K): C 179.608 179.608 179.552 0.056 RESID 49 (K): CA 59.950 59.950 58.743 1.207 RESID 49 (K): CB 33.723 33.723 31.869 1.855 RESID 49 (K): H 7.498 7.498 7.953 -0.455 RESID 50 (A): N 122.192 122.192 121.750 0.442 RESID 50 (A): HA 3.467 3.467 3.756 -0.289 RESID 50 (A): C 179.970 179.970 179.538 0.432 RESID 50 (A): CA 54.950 54.950 54.644 0.306 RESID 50 (A): CB 19.270 19.270 17.541 1.730 RESID 50 (A): H 8.529 8.529 7.994 0.535 RESID 51 (S): N 116.624 116.624 112.125 4.499 RESID 51 (S): HA 4.696 4.696 4.113 0.583 RESID 51 (S): C 178.705 178.705 176.367 2.338 RESID 51 (S): CA 62.206 62.206 60.842 1.364 RESID 51 (S): CB 62.918 62.918 62.852 0.066 RESID 51 (S): H 8.542 8.542 8.069 0.473 RESID 52 (K): N 124.866 124.866 119.598 5.268 RESID 52 (K): HA 4.051 4.051 4.184 -0.133 RESID 52 (K): C 177.563 177.563 176.958 0.605 RESID 52 (K): CA 59.290 59.290 57.853 1.437 RESID 52 (K): CB 32.104 32.104 32.756 -0.652 RESID 52 (K): H 7.553 7.553 7.398 0.155 RESID 53 (A): N 118.801 118.801 119.428 -0.627 RESID 53 (A): HA 4.280 4.280 4.402 -0.122 RESID 53 (A): C 175.253 175.253 176.474 -1.221 RESID 53 (A): CA 52.222 52.222 51.182 1.040 RESID 53 (A): CB 19.566 19.566 19.248 0.318 RESID 53 (A): H 7.092 7.092 7.465 -0.373 RESID 54 (K): N 112.119 112.119 116.510 -4.391 RESID 54 (K): HA 4.027 4.027 3.966 0.061 RESID 54 (K): C 177.191 177.191 175.276 1.915 RESID 54 (K): CA 57.435 57.435 57.256 0.179 RESID 54 (K): CB 28.420 28.420 30.305 -1.885 RESID 54 (K): H 7.644 7.644 7.688 -0.044 RESID 55 (N): N 116.236 116.236 115.045 1.191 RESID 55 (N): HA 5.090 5.090 4.835 0.255 RESID 55 (N): C 173.176 173.176 174.223 -1.047 RESID 55 (N): CA 51.617 51.617 53.286 -1.669 RESID 55 (N): CB 40.642 40.642 40.034 0.608 RESID 55 (N): H 8.099 8.099 8.004 0.095 RESID 56 (V): N 115.268 115.268 114.486 0.782 RESID 56 (V): HA 4.864 4.864 4.542 0.322 RESID 56 (V): C 175.526 175.526 174.750 0.776 RESID 56 (V): CA 61.314 61.314 60.011 1.303 RESID 56 (V): CB 35.532 35.532 33.456 2.076 RESID 56 (V): H 7.621 7.621 7.504 0.117 RESID 57 (K): N 126.903 126.903 126.961 -0.058 RESID 57 (K): HA 4.682 4.682 4.736 -0.054 RESID 57 (K): C 175.564 175.564 175.549 0.015 RESID 57 (K): CA 54.694 54.694 55.019 -0.325 RESID 57 (K): CB 33.975 33.975 34.238 -0.263 RESID 57 (K): H 9.006 9.006 8.573 0.433 RESID 58 (R): N 122.053 122.053 123.075 -1.022 RESID 58 (R): HA 4.850 4.850 4.501 0.349 RESID 58 (R): C 176.136 176.136 176.458 -0.322 RESID 58 (R): CA 56.100 56.100 55.086 1.014 RESID 58 (R): CB 33.752 33.752 31.512 2.240 RESID 58 (R): H 8.994 8.994 8.897 0.097 RESID 59 (G): N 110.836 110.836 108.092 2.744 RESID 59 (G): C 173.053 173.053 174.398 -1.345 RESID 59 (G): CA 45.028 45.028 44.398 0.630 RESID 59 (G): H 8.205 8.205 8.147 0.058 RESID 60 (V): N 119.573 119.573 122.897 -3.324 RESID 60 (V): HA 4.117 4.117 3.770 0.347 RESID 60 (V): C 176.366 176.366 177.332 -0.966 RESID 60 (V): CA 67.542 67.542 65.399 2.143 RESID 60 (V): CB 32.147 32.147 31.901 0.245 RESID 60 (V): H 8.219 8.219 8.554 -0.335 RESID 61 (K): N 117.987 117.987 119.280 -1.293 RESID 61 (K): HA 3.896 3.896 3.956 -0.060 RESID 61 (K): C 180.230 180.230 178.389 1.841 RESID 61 (K): CA 60.492 60.492 60.057 0.435 RESID 61 (K): CB 32.356 32.356 32.002 0.354 RESID 61 (K): H 8.112 8.112 8.410 -0.298 RESID 62 (E): N 117.610 117.610 119.027 -1.417 RESID 62 (E): HA 3.937 3.937 4.051 -0.114 RESID 62 (E): C 180.103 180.103 179.310 0.793 RESID 62 (E): CA 59.119 59.119 59.380 -0.262 RESID 62 (E): CB 30.052 30.052 29.066 0.986 RESID 62 (E): H 8.493 8.493 8.342 0.151 RESID 63 (V): N 120.585 120.585 120.980 -0.395 RESID 63 (V): HA 3.478 3.478 3.814 -0.336 RESID 63 (V): C 176.970 176.970 177.970 -1.000 RESID 63 (V): CA 68.197 68.197 67.415 0.782 RESID 63 (V): CB 31.632 31.632 32.114 -0.482 RESID 63 (V): H 8.241 8.241 8.006 0.235 RESID 64 (V): N 118.622 118.622 119.473 -0.851 RESID 64 (V): HA 3.333 3.333 3.608 -0.275 RESID 64 (V): C 177.709 177.709 178.258 -0.549 RESID 64 (V): CA 67.751 67.751 66.965 0.786 RESID 64 (V): CB 31.553 31.553 31.183 0.370 RESID 64 (V): H 8.510 8.510 8.058 0.452 RESID 65 (K): N 118.138 118.138 119.235 -1.097 RESID 65 (K): HA 3.855 3.855 4.016 -0.161 RESID 65 (K): C 178.693 178.693 178.780 -0.087 RESID 65 (K): CA 59.986 59.986 58.890 1.096 RESID 65 (K): CB 32.800 32.800 31.769 1.031 RESID 65 (K): H 7.533 7.533 8.132 -0.599 RESID 66 (A): N 120.585 120.585 121.249 -0.664 RESID 66 (A): HA 4.049 4.049 4.106 -0.057 RESID 66 (A): C 179.745 179.745 178.519 1.226 RESID 66 (A): CA 55.288 55.288 54.523 0.765 RESID 66 (A): CB 19.207 19.207 18.238 0.969 RESID 66 (A): H 7.489 7.489 7.942 -0.453 RESID 67 (L): N 119.402 119.402 115.288 4.114 RESID 67 (L): HA 3.976 3.976 4.294 -0.318 RESID 67 (L): C 180.917 180.917 178.380 2.537 RESID 67 (L): CA 58.115 58.115 56.830 1.285 RESID 67 (L): CB 42.554 42.554 41.923 0.631 RESID 67 (L): H 8.332 8.332 7.557 0.775 RESID 68 (R): N 116.408 116.408 119.218 -2.810 RESID 68 (R): HA 3.787 3.787 4.166 -0.379 RESID 68 (R): C 178.472 178.472 178.006 0.466 RESID 68 (R): CA 59.581 59.581 58.405 1.176 RESID 68 (R): CB 29.946 29.946 30.632 -0.686 RESID 68 (R): H 8.147 8.147 8.081 0.066 RESID 69 (K): N 117.866 117.866 117.909 -0.043 RESID 69 (K): HA 4.232 4.232 4.257 -0.025 RESID 69 (K): C 177.005 177.005 176.895 0.110 RESID 69 (K): CA 56.788 56.788 56.488 0.300 RESID 69 (K): CB 33.008 33.008 32.330 0.678 RESID 69 (K): H 7.606 7.606 8.193 -0.587 RESID 70 (G): N 106.799 106.799 104.464 2.335 RESID 70 (G): C 175.547 175.547 174.686 0.861 RESID 70 (G): CA 45.969 45.969 45.343 0.626 RESID 70 (G): H 7.678 7.678 7.841 -0.163 RESID 71 (E): N 119.492 119.492 122.387 -2.895 RESID 71 (E): HA 4.199 4.199 4.363 -0.164 RESID 71 (E): C 175.625 175.625 175.584 0.041 RESID 71 (E): CA 57.696 57.696 54.779 2.917 RESID 71 (E): CB 29.620 29.620 27.412 2.208 RESID 71 (E): H 7.686 7.686 8.484 -0.798 RESID 72 (K): N 118.433 118.433 120.937 -2.504 RESID 72 (K): HA 4.863 4.863 4.505 0.358 RESID 72 (K): C 175.983 175.983 176.407 -0.424 RESID 72 (K): CA 54.299 54.299 54.258 0.041 RESID 72 (K): CB 35.140 35.140 34.005 1.135 RESID 72 (K): H 8.202 8.202 7.804 0.398 RESID 73 (G): N 104.719 104.719 107.631 -2.912 RESID 73 (G): C 172.071 172.071 173.305 -1.234 RESID 73 (G): CA 46.798 46.798 46.133 0.665 RESID 73 (G): H 7.214 7.214 8.929 -1.715 RESID 74 (L): N 125.471 125.471 123.384 2.087 RESID 74 (L): HA 4.992 4.992 4.866 0.126 RESID 74 (L): C 174.651 174.651 174.775 -0.124 RESID 74 (L): CA 54.686 54.686 54.593 0.093 RESID 74 (L): CB 47.360 47.360 45.676 1.684 RESID 74 (L): H 8.930 8.930 8.282 0.648 RESID 75 (V): N 130.975 130.975 127.899 3.076 RESID 75 (V): HA 4.649 4.649 3.941 0.708 RESID 75 (V): C 173.868 173.868 175.401 -1.533 RESID 75 (V): CA 62.513 62.513 61.760 0.753 RESID 75 (V): CB 32.856 32.856 30.520 2.336 RESID 75 (V): H 8.549 8.549 8.938 -0.389 RESID 76 (V): N 127.452 127.452 129.261 -1.809 RESID 76 (V): HA 4.645 4.645 4.322 0.323 RESID 76 (V): C 173.931 173.931 175.531 -1.600 RESID 76 (V): CA 61.015 61.015 62.593 -1.578 RESID 76 (V): CB 33.844 33.844 31.513 2.331 RESID 76 (V): H 8.754 8.754 8.372 0.382 RESID 77 (I): N 126.301 126.301 127.165 -0.864 RESID 77 (I): HA 4.455 4.455 5.103 -0.648 RESID 77 (I): C 174.965 174.965 175.129 -0.164 RESID 77 (I): CA 59.842 59.842 57.467 2.375 RESID 77 (I): CB 40.257 40.257 41.097 -0.840 RESID 77 (I): H 8.530 8.530 8.732 -0.202 RESID 78 (A): N 128.716 128.716 126.173 2.543 RESID 78 (A): HA 4.469 4.469 5.034 -0.565 RESID 78 (A): C 177.979 177.979 178.500 -0.521 RESID 78 (A): CA 52.398 52.398 50.860 1.538 RESID 78 (A): CB 19.600 19.600 19.363 0.237 RESID 78 (A): H 8.538 8.538 8.381 0.157 RESID 79 (G): N 104.343 104.343 111.107 -6.764 RESID 79 (G): C 173.472 173.472 174.297 -0.825 RESID 79 (G): CA 46.239 46.239 46.965 -0.726 RESID 79 (G): H 9.090 9.090 8.924 0.166 RESID 80 (D): N 118.154 118.154 118.172 -0.018 RESID 80 (D): HA 4.855 4.855 4.462 0.393 RESID 80 (D): C 176.500 176.500 175.547 0.953 RESID 80 (D): CA 52.804 52.804 55.281 -2.477 RESID 80 (D): CB 39.410 39.410 41.130 -1.720 RESID 80 (D): H 8.603 8.603 8.383 0.220 RESID 81 (I): N 118.477 118.477 121.608 -3.131 RESID 81 (I): HA 4.073 4.073 4.339 -0.266 RESID 81 (I): C 173.822 173.822 174.261 -0.439 RESID 81 (I): CA 59.882 59.882 60.734 -0.852 RESID 81 (I): CB 39.136 39.136 38.644 0.492 RESID 81 (I): H 6.846 6.846 7.572 -0.726 RESID 82 (S): N 117.552 117.552 121.004 -3.452 RESID 82 (S): HA 4.628 4.628 4.739 -0.111 RESID 82 (S): C 176.920 176.920 172.295 4.625 RESID 82 (S): CA 55.444 55.444 56.041 -0.597 RESID 82 (S): CB 65.268 65.268 64.349 0.919 RESID 82 (S): H 7.774 7.774 8.329 -0.555 RESID 83 (P): HA 4.259 4.259 4.576 -0.317 RESID 83 (P): CA 62.312 62.312 62.559 -0.247 RESID 83 (P): CB 30.564 30.564 32.309 -1.745 RESID 84 (A): N 122.207 122.207 121.591 0.616 RESID 84 (A): HA 3.978 3.978 3.985 -0.007 RESID 84 (A): C 178.699 178.699 179.451 -0.752 RESID 84 (A): CA 54.704 54.704 55.211 -0.507 RESID 84 (A): CB 19.393 19.393 18.236 1.157 RESID 84 (A): H 8.091 8.091 8.627 -0.536 RESID 85 (D): N 113.440 113.440 118.158 -4.718 RESID 85 (D): HA 4.338 4.338 4.366 -0.028 RESID 85 (D): C 177.723 177.723 178.635 -0.912 RESID 85 (D): CA 56.203 56.203 57.511 -1.308 RESID 85 (D): CB 40.562 40.562 40.183 0.379 RESID 85 (D): H 8.148 8.148 8.717 -0.569 RESID 86 (V): N 116.604 116.604 116.528 0.076 RESID 86 (V): HA 3.925 3.925 3.998 -0.073 RESID 86 (V): C 176.966 176.966 177.651 -0.685 RESID 86 (V): CA 65.241 65.241 64.751 0.490 RESID 86 (V): CB 32.467 32.467 31.502 0.965 RESID 86 (V): H 7.538 7.538 7.472 0.066 RESID 87 (I): N 108.211 108.211 121.370 -13.159 RESID 87 (I): HA 4.565 4.565 3.867 0.698 RESID 87 (I): C 178.116 178.116 177.502 0.614 RESID 87 (I): CA 60.165 60.165 63.699 -3.534 RESID 87 (I): CB 41.048 41.048 36.713 4.335 RESID 87 (I): H 7.283 7.283 8.595 -1.312 RESID 88 (S): N 116.088 116.088 114.455 1.633 RESID 88 (S): HA 4.538 4.538 4.393 0.145 RESID 88 (S): CA 61.852 61.852 59.827 2.025 RESID 88 (S): CB 62.604 62.604 64.255 -1.651 RESID 88 (S): H 7.845 7.845 8.084 -0.239 RESID 89 (H): N 121.004 121.004 122.857 -1.853 RESID 89 (H): HA 4.590 4.590 4.488 0.102 RESID 89 (H): C 176.530 176.530 177.076 -0.546 RESID 89 (H): CA 56.554 56.554 58.459 -1.905 RESID 89 (H): CB 33.261 33.261 30.635 2.626 RESID 89 (H): H 8.450 8.450 7.949 0.501 RESID 90 (I): N 123.909 123.909 121.449 2.460 RESID 90 (I): HA 4.583 4.583 3.488 1.095 RESID 90 (I): CA 62.230 62.230 67.396 -5.166 RESID 90 (I): CB 42.418 42.418 35.746 6.672 RESID 90 (I): H 8.142 8.142 8.326 -0.184 RESID 91 (P): HA 2.974 2.974 4.260 -1.286 RESID 91 (P): C 177.132 177.132 178.754 -1.622 RESID 91 (P): CA 66.917 66.917 65.880 1.037 RESID 91 (P): CB 31.519 31.519 31.113 0.406 RESID 92 (V): N 114.761 114.761 118.941 -4.180 RESID 92 (V): HA 3.570 3.570 3.705 -0.135 RESID 92 (V): C 177.995 177.995 178.094 -0.099 RESID 92 (V): CA 66.358 66.358 66.585 -0.227 RESID 92 (V): CB 31.694 31.694 31.928 -0.234 RESID 92 (V): H 6.505 6.505 7.154 -0.649 RESID 93 (L): N 120.572 120.572 118.617 1.955 RESID 93 (L): HA 4.200 4.200 4.050 0.150 RESID 93 (L): C 180.452 180.452 178.377 2.075 RESID 93 (L): CA 57.938 57.938 58.126 -0.188 RESID 93 (L): CB 43.394 43.394 40.694 2.700 RESID 93 (L): H 7.432 7.432 8.150 -0.718 RESID 94 (C): N 117.330 117.330 118.925 -1.595 RESID 94 (C): HA 3.827 3.827 4.111 -0.284 RESID 94 (C): C 177.986 177.986 176.105 1.881 RESID 94 (C): CA 65.483 65.483 63.257 2.226 RESID 94 (C): CB 26.552 26.552 27.791 -1.240 RESID 94 (C): H 8.423 8.423 8.038 0.385 RESID 95 (E): N 120.766 120.766 118.568 2.198 RESID 95 (E): HA 3.512 3.512 4.117 -0.605 RESID 95 (E): C 180.736 180.736 177.633 3.103 RESID 95 (E): CA 59.909 59.909 58.353 1.556 RESID 95 (E): CB 29.108 29.108 29.403 -0.295 RESID 95 (E): H 8.237 8.237 7.893 0.344 RESID 96 (D): N 120.591 120.591 118.842 1.749 RESID 96 (D): HA 4.311 4.311 4.485 -0.174 RESID 96 (D): C 178.004 178.004 177.329 0.675 RESID 96 (D): CA 57.549 57.549 56.292 1.257 RESID 96 (D): CB 41.083 41.083 41.228 -0.145 RESID 96 (D): H 8.345 8.345 7.913 0.432 RESID 97 (H): N 115.844 115.844 114.439 1.405 RESID 97 (H): HA 4.575 4.575 4.844 -0.269 RESID 97 (H): C 173.728 173.728 174.690 -0.962 RESID 97 (H): CA 57.418 57.418 55.750 1.668 RESID 97 (H): CB 30.067 30.067 32.770 -2.703 RESID 97 (H): H 7.663 7.663 7.935 -0.272 RESID 98 (S): N 114.813 114.813 114.864 -0.051 RESID 98 (S): HA 4.097 4.097 4.161 -0.064 RESID 98 (S): C 173.789 173.789 173.907 -0.118 RESID 98 (S): CA 59.255 59.255 59.108 0.147 RESID 98 (S): CB 61.602 61.602 61.246 0.356 RESID 98 (S): H 7.861 7.861 8.198 -0.337 RESID 99 (V): N 123.227 123.227 123.053 0.174 RESID 99 (V): HA 4.157 4.157 4.386 -0.229 RESID 99 (V): C 174.345 174.345 174.641 -0.296 RESID 99 (V): CA 58.923 58.923 60.357 -1.434 RESID 99 (V): CB 35.133 35.133 33.154 1.979 RESID 99 (V): H 8.603 8.603 7.500 1.103 RESID 100 (P): HA 4.260 4.260 4.520 -0.260 RESID 100 (P): C 173.335 173.335 175.039 -1.704 RESID 100 (P): CA 63.165 63.165 62.857 0.308 RESID 100 (P): CB 32.083 32.083 30.022 2.061 RESID 101 (Y): N 114.840 114.840 124.612 -9.772 RESID 101 (Y): HA 5.900 5.900 4.678 1.222 RESID 101 (Y): C 170.503 170.503 173.071 -2.568 RESID 101 (Y): CA 53.986 53.986 56.461 -2.475 RESID 101 (Y): CB 41.998 41.998 40.653 1.345 RESID 101 (Y): H 6.219 6.219 7.921 -1.702 RESID 102 (I): N 112.118 112.118 123.135 -11.017 RESID 102 (I): HA 4.488 4.488 4.001 0.487 RESID 102 (I): C 171.963 171.963 173.089 -1.126 RESID 102 (I): CA 55.343 55.343 58.678 -3.335 RESID 102 (I): CB 43.317 43.317 42.324 0.993 RESID 102 (I): H 7.954 7.954 8.498 -0.544 RESID 103 (F): N 122.272 122.272 125.305 -3.033 RESID 103 (F): HA 5.945 5.945 4.986 0.959 RESID 103 (F): C 176.374 176.374 175.081 1.293 RESID 103 (F): CA 56.520 56.520 55.760 0.760 RESID 103 (F): CB 40.518 40.518 41.350 -0.832 RESID 103 (F): H 8.087 8.087 8.372 -0.285 RESID 104 (I): N 114.672 114.672 119.573 -4.901 RESID 104 (I): HA 2.991 2.991 4.821 -1.830 RESID 104 (I): C 175.387 175.387 173.864 1.523 RESID 104 (I): CA 57.903 57.903 58.049 -0.146 RESID 104 (I): CB 38.207 38.207 39.754 -1.547 RESID 104 (I): H 8.847 8.847 9.452 -0.605 RESID 105 (P): HA 3.918 3.918 4.521 -0.603 RESID 105 (P): C 177.442 177.442 175.893 1.549 RESID 105 (P): CA 64.823 64.823 63.006 1.817 RESID 105 (P): CB 35.906 35.906 29.940 5.966 RESID 106 (S): N 113.113 113.113 117.359 -4.246 RESID 106 (S): HA 4.261 4.261 4.618 -0.357 RESID 106 (S): C 175.111 175.111 174.581 0.530 RESID 106 (S): CA 60.111 60.111 57.771 2.340 RESID 106 (S): CB 63.687 63.687 66.131 -2.444 RESID 106 (S): H 7.904 7.904 8.142 -0.238 RESID 107 (K): N 119.830 119.830 125.457 -5.627 RESID 107 (K): HA 4.187 4.187 3.940 0.247 RESID 107 (K): CA 58.783 58.783 60.127 -1.345 RESID 107 (K): CB 30.951 30.951 32.398 -1.447 RESID 107 (K): H 8.314 8.314 8.831 -0.517 RESID 108 (Q): N 123.860 123.860 118.484 5.376 RESID 108 (Q): HA 4.001 4.001 4.076 -0.075 RESID 108 (Q): CA 58.831 58.831 58.488 0.343 RESID 108 (Q): CB 28.451 28.451 27.821 0.630 RESID 108 (Q): H 8.510 8.510 8.649 -0.139 RESID 109 (D): N 121.145 121.145 119.938 1.207 RESID 109 (D): HA 4.389 4.389 4.516 -0.127 RESID 109 (D): C 178.552 178.552 178.403 0.149 RESID 109 (D): H 7.966 7.966 8.122 -0.156 RESID 110 (L): N 121.098 121.098 120.225 0.873 RESID 110 (L): HA 3.955 3.955 3.948 0.007 RESID 110 (L): C 178.953 178.953 179.786 -0.833 RESID 110 (L): CA 56.538 56.538 57.866 -1.328 RESID 110 (L): CB 40.845 40.845 41.761 -0.916 RESID 110 (L): H 7.932 7.932 8.248 -0.316 RESID 111 (G): N 105.659 105.659 106.043 -0.384 RESID 111 (G): C 175.510 175.510 175.162 0.348 RESID 111 (G): CA 47.037 47.037 45.909 1.128 RESID 111 (G): H 8.006 8.006 8.197 -0.191 RESID 112 (A): N 122.987 122.987 123.925 -0.938 RESID 112 (A): HA 4.112 4.112 4.161 -0.049 RESID 112 (A): C 179.350 179.350 178.301 1.049 RESID 112 (A): CA 53.930 53.930 54.574 -0.644 RESID 112 (A): CB 18.727 18.727 18.701 0.026 RESID 112 (A): H 7.824 7.824 7.997 -0.173 RESID 113 (A): N 121.466 121.466 118.482 2.984 RESID 113 (A): HA 4.189 4.189 4.329 -0.140 RESID 113 (A): C 177.368 177.368 179.262 -1.894 RESID 113 (A): CA 53.750 53.750 53.565 0.185 RESID 113 (A): CB 19.231 19.231 19.916 -0.685 RESID 113 (A): H 7.785 7.785 8.001 -0.216 RESID 114 (G): N 104.016 104.016 106.762 -2.746 RESID 114 (G): CA 45.256 45.256 45.939 -0.683 RESID 114 (G): H 7.742 7.742 8.178 -0.436 RESID 115 (A): HA 4.100 4.100 4.469 -0.369 RESID 115 (A): C 176.526 176.526 177.191 -0.665 RESID 115 (A): CA 53.482 53.482 52.018 1.464 RESID 115 (A): CB 19.825 19.825 20.444 -0.619 RESID 116 (T): N 116.236 116.236 115.184 1.052 RESID 116 (T): HA 4.718 4.718 4.066 0.652 RESID 116 (T): CA 57.275 57.275 64.602 -7.327 RESID 116 (T): CB 64.878 64.878 68.430 -3.552 RESID 116 (T): H 8.068 8.068 8.585 -0.517 RESID 119 (P): HA 4.072 4.072 4.522 -0.450 RESID 119 (P): CB 32.154 32.154 32.094 0.060 RESID 120 (T): N 119.680 119.680 116.856 2.824 RESID 120 (T): C 175.333 175.333 174.465 0.868 RESID 120 (T): CB 71.769 71.769 70.862 0.906 RESID 120 (T): H 8.002 8.002 8.118 -0.116 RESID 121 (S): N 115.589 115.589 116.702 -1.113 RESID 121 (S): HA 4.325 4.325 4.449 -0.124 RESID 121 (S): C 172.929 172.929 174.238 -1.309 RESID 121 (S): CA 59.722 59.722 59.579 0.143 RESID 121 (S): CB 64.608 64.608 63.461 1.147 RESID 121 (S): H 7.335 7.335 8.629 -1.294 RESID 122 (V): N 116.044 116.044 115.021 1.023 RESID 122 (V): HA 5.200 5.200 4.664 0.536 RESID 122 (V): C 172.465 172.465 174.083 -1.618 RESID 122 (V): CA 59.819 59.819 61.381 -1.562 RESID 122 (V): CB 33.368 33.368 34.471 -1.103 RESID 122 (V): H 7.152 7.152 7.408 -0.256 RESID 123 (V): N 119.350 119.350 122.851 -3.501 RESID 123 (V): HA 5.091 5.091 4.580 0.511 RESID 123 (V): C 173.214 173.214 173.934 -0.720 RESID 123 (V): CA 59.219 59.219 61.008 -1.789 RESID 123 (V): CB 36.362 36.362 36.782 -0.421 RESID 123 (V): H 8.851 8.851 8.691 0.160 RESID 124 (F): N 122.568 122.568 124.799 -2.231 RESID 124 (F): HA 5.613 5.613 5.155 0.458 RESID 124 (F): C 174.887 174.887 175.144 -0.257 RESID 124 (F): CA 52.961 52.961 56.349 -3.388 RESID 124 (F): CB 42.788 42.788 41.965 0.823 RESID 124 (F): H 9.051 9.051 9.189 -0.138 RESID 125 (I): N 127.707 127.707 127.433 0.274 RESID 125 (I): HA 4.264 4.264 4.331 -0.067 RESID 125 (I): C 173.870 173.870 175.498 -1.628 RESID 125 (I): CA 61.789 61.789 60.246 1.543 RESID 125 (I): CB 39.785 39.785 37.916 1.869 RESID 125 (I): H 9.477 9.477 9.347 0.130 RESID 126 (V): N 126.579 126.579 120.278 6.301 RESID 126 (V): HA 4.566 4.566 4.931 -0.365 RESID 126 (V): C 173.829 173.829 173.542 0.287 RESID 126 (V): CA 58.701 58.701 58.073 0.628 RESID 126 (V): CB 32.989 32.989 33.812 -0.823 RESID 126 (V): H 8.149 8.149 8.899 -0.750 RESID 127 (P): HA 4.035 4.035 4.515 -0.480 RESID 127 (P): C 177.766 177.766 176.878 0.888 RESID 127 (P): CA 63.684 63.684 62.855 0.829 RESID 127 (P): CB 32.178 32.178 32.554 -0.376 RESID 128 (G): N 108.618 108.618 109.940 -1.322 RESID 128 (G): CA 45.787 45.787 44.575 1.212 RESID 128 (G): H 7.970 7.970 8.382 -0.412 RESID 129 (S): N 113.620 113.620 114.108 -0.488 RESID 129 (S): HA 4.317 4.317 4.479 -0.162 RESID 129 (S): C 180.379 180.379 175.055 5.324 RESID 129 (S): CA 58.566 58.566 57.291 1.275 RESID 129 (S): H 7.952 7.952 8.278 -0.326 RESID 130 (N): N 120.775 120.775 119.992 0.783 RESID 130 (N): HA 3.964 3.964 4.507 -0.543 RESID 130 (N): C 178.664 178.664 176.683 1.981 RESID 130 (N): CA 57.689 57.689 55.866 1.823 RESID 130 (N): CB 42.288 42.288 38.335 3.953 RESID 130 (N): H 8.300 8.300 8.821 -0.521 RESID 131 (K): N 119.316 119.316 116.693 2.623 RESID 131 (K): HA 4.095 4.095 4.207 -0.112 RESID 131 (K): C 178.290 178.290 177.725 0.565 RESID 131 (K): CA 59.062 59.062 57.915 1.147 RESID 131 (K): CB 29.745 29.745 32.278 -2.533 RESID 131 (K): H 7.896 7.896 8.218 -0.322 RESID 132 (K): N 117.523 117.523 120.438 -2.915 RESID 132 (K): C 176.927 176.927 179.662 -2.735 RESID 132 (K): CA 58.555 58.555 58.895 -0.340 RESID 132 (K): CB 30.578 30.578 32.468 -1.890 RESID 132 (K): H 7.791 7.791 7.661 0.130 RESID 133 (K): HA 4.236 4.236 4.190 0.046 RESID 133 (K): C 176.606 176.606 177.349 -0.743 RESID 133 (K): CA 57.225 57.225 58.833 -1.608 RESID 133 (K): CB 33.151 33.151 32.356 0.795 RESID 134 (D): N 120.311 120.311 116.260 4.051 RESID 134 (D): HA 4.584 4.584 4.960 -0.376 RESID 134 (D): C 176.899 176.899 176.216 0.683 RESID 134 (D): CA 54.402 54.402 53.886 0.516 RESID 134 (D): CB 41.568 41.568 41.986 -0.418 RESID 134 (D): H 8.267 8.267 7.705 0.562 RESID 135 (G): N 108.751 108.751 109.169 -0.418 RESID 135 (G): C 174.683 174.683 174.556 0.127 RESID 135 (G): CA 45.985 45.985 45.008 0.977 RESID 135 (G): H 8.235 8.235 7.865 0.370 RESID 136 (K): N 120.306 120.306 119.659 0.647 RESID 136 (K): HA 4.279 4.279 4.189 0.090 RESID 136 (K): C 175.145 175.145 177.075 -1.930 RESID 136 (K): CA 56.875 56.875 56.945 -0.070 RESID 136 (K): CB 32.987 32.987 32.597 0.390 RESID 136 (K): H 8.148 8.148 8.173 -0.025 RESID 137 (N): N 118.958 118.958 118.048 0.910 RESID 137 (N): HA 4.707 4.707 4.667 0.040 RESID 137 (N): C 175.849 175.849 177.208 -1.359 RESID 137 (N): CA 53.816 53.816 54.853 -1.037 RESID 137 (N): CB 39.070 39.070 38.844 0.226 RESID 137 (N): H 8.406 8.406 8.511 -0.105 RESID 138 (K): N 121.782 121.782 121.679 0.103 RESID 138 (K): HA 4.255 4.255 3.940 0.315 RESID 138 (K): CA 56.641 56.641 59.543 -2.902 RESID 138 (K): CB 32.911 32.911 32.164 0.747 RESID 138 (K): H 8.316 8.316 8.301 0.015 RESID 139 (E): N 121.053 121.053 117.370 3.683 RESID 139 (E): CA 57.449 57.449 59.391 -1.942 RESID 139 (E): CB 29.983 29.983 28.516 1.467 RESID 139 (E): H 8.459 8.459 8.595 -0.136 RESID 141 (E): N 122.191 122.191 119.628 2.563 RESID 141 (E): HA 4.268 4.268 4.043 0.225 RESID 141 (E): CA 64.025 64.025 59.390 4.635 RESID 141 (E): CB 32.117 32.117 29.520 2.597 RESID 141 (E): H 8.291 8.291 7.991 0.300 RESID 142 (Y): N 115.802 115.802 122.159 -6.357 RESID 142 (Y): HA 4.996 4.996 4.068 0.928 RESID 142 (Y): C 175.381 175.381 177.296 -1.915 RESID 142 (Y): CA 57.581 57.581 61.011 -3.430 RESID 142 (Y): CB 39.533 39.533 38.171 1.362 RESID 142 (Y): H 7.344 7.344 8.888 -1.544 RESID 143 (K): N 123.473 123.473 118.832 4.641 RESID 143 (K): HA 3.628 3.628 3.290 0.338 RESID 143 (K): C 177.659 177.659 178.512 -0.853 RESID 143 (K): CA 59.988 59.988 59.578 0.410 RESID 143 (K): CB 32.294 32.294 32.167 0.127 RESID 143 (K): H 7.376 7.376 7.976 -0.600 RESID 144 (E): N 118.799 118.799 119.066 -0.267 RESID 144 (E): HA 4.048 4.048 4.119 -0.071 RESID 144 (E): C 179.583 179.583 179.216 0.367 RESID 144 (E): CA 60.200 60.200 59.170 1.030 RESID 144 (E): CB 29.237 29.237 29.103 0.134 RESID 144 (E): H 8.558 8.558 8.214 0.344 RESID 145 (S): N 116.121 116.121 116.009 0.112 RESID 145 (S): HA 4.319 4.319 4.224 0.094 RESID 145 (S): C 176.522 176.522 176.789 -0.267 RESID 145 (S): CA 61.990 61.990 61.461 0.529 RESID 145 (S): CB 63.293 63.293 63.093 0.200 RESID 145 (S): H 8.094 8.094 8.003 0.091 RESID 146 (F): N 122.311 122.311 123.725 -1.414 RESID 146 (F): HA 4.021 4.021 4.102 -0.081 RESID 146 (F): C 176.001 176.001 176.088 -0.087 RESID 146 (F): CA 62.504 62.504 61.021 1.483 RESID 146 (F): CB 39.861 39.861 38.898 0.963 RESID 146 (F): H 8.536 8.536 8.258 0.278 RESID 147 (N): N 117.908 117.908 116.420 1.488 RESID 147 (N): HA 4.252 4.252 4.179 0.073 RESID 147 (N): C 178.315 178.315 177.577 0.738 RESID 147 (N): CA 56.226 56.226 56.276 -0.050 RESID 147 (N): CB 37.990 37.990 37.912 0.078 RESID 147 (N): H 8.795 8.795 8.644 0.151 RESID 148 (E): N 119.868 119.868 121.249 -1.381 RESID 148 (E): HA 4.024 4.024 4.060 -0.036 RESID 148 (E): C 179.410 179.410 178.639 0.771 RESID 148 (E): CA 59.710 59.710 59.176 0.534 RESID 148 (E): CB 30.063 30.063 29.425 0.638 RESID 148 (E): H 7.764 7.764 8.008 -0.244 RESID 149 (V): N 119.684 119.684 117.294 2.390 RESID 149 (V): HA 3.544 3.544 3.780 -0.236 RESID 149 (V): C 177.613 177.613 177.853 -0.240 RESID 149 (V): CA 66.977 66.977 65.187 1.790 RESID 149 (V): CB 30.605 30.605 30.916 -0.311 RESID 149 (V): H 7.973 7.973 7.852 0.121 RESID 150 (V): N 119.782 119.782 120.928 -1.146 RESID 150 (V): HA 3.164 3.164 3.413 -0.249 RESID 150 (V): C 177.499 177.499 178.087 -0.588 RESID 150 (V): CA 68.301 68.301 66.733 1.568 RESID 150 (V): CB 31.483 31.483 30.935 0.548 RESID 150 (V): H 8.452 8.452 8.239 0.213 RESID 151 (K): N 118.842 118.842 119.907 -1.065 RESID 151 (K): HA 4.024 4.024 3.992 0.032 RESID 151 (K): C 179.862 179.862 178.638 1.224 RESID 151 (K): CA 59.947 59.947 59.837 0.110 RESID 151 (K): CB 32.481 32.481 32.198 0.283 RESID 151 (K): H 7.595 7.595 7.824 -0.229 RESID 152 (E): N 120.243 120.243 120.184 0.059 RESID 152 (E): HA 4.052 4.052 4.077 -0.025 RESID 152 (E): C 179.528 179.528 178.323 1.205 RESID 152 (E): CA 60.178 60.178 59.132 1.046 RESID 152 (E): CB 29.949 29.949 29.902 0.047 RESID 152 (E): H 7.513 7.513 7.970 -0.457 RESID 153 (V): N 120.596 120.596 117.932 2.664 RESID 153 (V): HA 3.464 3.464 3.762 -0.298 RESID 153 (V): C 177.984 177.984 177.304 0.680 RESID 153 (V): CA 68.047 68.047 64.763 3.284 RESID 153 (V): CB 32.056 32.056 31.674 0.382 RESID 153 (V): H 8.649 8.649 7.847 0.802 RESID 154 (Q): N 118.317 118.317 118.873 -0.556 RESID 154 (Q): HA 3.986 3.986 4.074 -0.088 RESID 154 (Q): C 178.984 178.984 177.107 1.877 RESID 154 (Q): CA 59.716 59.716 58.118 1.598 RESID 154 (Q): CB 28.261 28.261 29.151 -0.890 RESID 154 (Q): H 8.947 8.947 7.770 1.177 RESID 155 (A): N 120.688 120.688 120.311 0.377 RESID 155 (A): HA 3.484 3.484 4.231 -0.747 RESID 155 (A): C 180.759 180.759 177.210 3.549 RESID 155 (A): CA 55.257 55.257 52.519 2.738 RESID 155 (A): CB 18.446 18.446 19.873 -1.427 RESID 155 (A): H 7.494 7.494 7.845 -0.351 N HA C CA CB H RESID 38 (K): 0.753 -0.019 1.204 1.270 1.229 0.019 RESID 39 (L): 0.681 0.272 0.170 -0.948 -1.132 -0.031 RESID 40 (N): 3.703 -0.334 -1.160 1.529 2.208 1.108 RESID 41 (K): -5.197 -0.070 0.490 0.703 0.231 -0.196 RESID 42 (K): 0.101 0.022 1.329 0.428 1.242 -0.535 RESID 43 (V): 3.170 -0.473 -0.144 0.702 -0.097 1.000 RESID 44 (L): 1.674 -0.168 0.638 0.584 0.096 0.033 RESID 45 (K): 0.541 -0.111 -0.382 0.978 0.942 -0.487 RESID 46 (T): -0.676 0.118 -0.281 0.895 -0.416 -0.281 RESID 47 (V): 0.048 -0.553 0.886 1.450 -0.062 0.414 RESID 48 (K): -2.210 -0.114 ----- 0.088 0.562 -0.588 RESID 49 (K): 2.351 -0.038 0.056 1.207 1.855 -0.455 RESID 50 (A): 0.442 -0.289 0.432 0.306 1.730 0.535 RESID 51 (S): 4.499 0.583 2.338 1.364 0.066 0.473 RESID 52 (K): 5.268 -0.133 0.605 1.437 -0.652 0.155 RESID 53 (A): -0.627 -0.122 -1.221 1.040 0.318 -0.373 RESID 54 (K): -4.391 0.061 1.915 0.179 -1.885 -0.044 RESID 55 (N): 1.191 0.255 -1.047 -1.669 0.608 0.095 RESID 56 (V): 0.782 0.322 0.776 1.303 2.076 0.117 RESID 57 (K): -0.058 -0.054 0.015 -0.325 -0.263 0.433 RESID 58 (R): -1.022 0.349 -0.322 1.014 2.240 0.097 RESID 59 (G): 2.744 ----- -1.345 0.630 ----- 0.058 RESID 60 (V): -3.324 0.347 -0.966 2.143 0.245 -0.335 RESID 61 (K): -1.293 -0.060 1.841 0.435 0.354 -0.298 RESID 62 (E): -1.417 -0.114 0.793 -0.262 0.986 0.151 RESID 63 (V): -0.395 -0.336 -1.000 0.782 -0.482 0.235 RESID 64 (V): -0.851 -0.275 -0.549 0.786 0.370 0.452 RESID 65 (K): -1.097 -0.161 -0.087 1.096 1.031 -0.599 RESID 66 (A): -0.664 -0.057 1.226 0.765 0.969 -0.453 RESID 67 (L): 4.114 -0.318 2.537 1.285 0.631 0.775 RESID 68 (R): -2.810 -0.379 0.466 1.176 -0.686 0.066 RESID 69 (K): -0.043 -0.025 0.110 0.300 0.678 -0.587 RESID 70 (G): 2.335 ----- 0.861 0.626 ----- -0.163 RESID 71 (E): -2.895 -0.164 0.041 2.917 2.208 -0.798 RESID 72 (K): -2.504 0.358 -0.424 0.041 1.135 0.398 RESID 73 (G): -2.912 ----- -1.234 0.665 ----- -1.715 RESID 74 (L): 2.087 0.126 -0.124 0.093 1.684 0.648 RESID 75 (V): 3.076 0.708 -1.533 0.753 2.336 -0.389 RESID 76 (V): -1.809 0.323 -1.600 -1.578 2.331 0.382 RESID 77 (I): -0.864 -0.648 -0.164 2.375 -0.840 -0.202 RESID 78 (A): 2.543 -0.565 -0.521 1.538 0.237 0.157 RESID 79 (G): -6.764 ----- -0.825 -0.726 ----- 0.166 RESID 80 (D): -0.018 0.393 0.953 -2.477 -1.720 0.220 RESID 81 (I): -3.131 -0.266 -0.439 -0.852 0.492 -0.726 RESID 82 (S): -3.452 -0.111 4.625 -0.597 0.919 -0.555 RESID 83 (P): ----- -0.317 ----- -0.247 -1.745 ----- RESID 84 (A): 0.616 -0.007 -0.752 -0.507 1.157 -0.536 RESID 85 (D): -4.718 -0.028 -0.912 -1.308 0.379 -0.569 RESID 86 (V): 0.076 -0.073 -0.685 0.490 0.965 0.066 RESID 87 (I): -13.159 0.698 0.614 -3.534 4.335 -1.312 RESID 88 (S): 1.633 0.145 ----- 2.025 -1.651 -0.239 RESID 89 (H): -1.853 0.102 -0.546 -1.905 2.626 0.501 RESID 90 (I): 2.460 1.095 ----- -5.166 6.672 -0.184 RESID 91 (P): ----- -1.286 -1.622 1.037 0.406 ----- RESID 92 (V): -4.180 -0.135 -0.099 -0.227 -0.234 -0.649 RESID 93 (L): 1.955 0.150 2.075 -0.188 2.700 -0.718 RESID 94 (C): -1.595 -0.284 1.881 2.226 -1.240 0.385 RESID 95 (E): 2.198 -0.605 3.103 1.556 -0.295 0.344 RESID 96 (D): 1.749 -0.174 0.675 1.257 -0.145 0.432 RESID 97 (H): 1.405 -0.269 -0.962 1.668 -2.703 -0.272 RESID 98 (S): -0.051 -0.064 -0.118 0.147 0.356 -0.337 RESID 99 (V): 0.174 -0.229 -0.296 -1.434 1.979 1.103 RESID 100 (P): ----- -0.260 -1.704 0.308 2.061 ----- RESID 101 (Y): -9.772 1.222 -2.568 -2.475 1.345 -1.702 RESID 102 (I): -11.017 0.487 -1.126 -3.335 0.993 -0.544 RESID 103 (F): -3.033 0.959 1.293 0.760 -0.832 -0.285 RESID 104 (I): -4.901 -1.830 1.523 -0.146 -1.547 -0.605 RESID 105 (P): ----- -0.603 1.549 1.817 5.966 ----- RESID 106 (S): -4.246 -0.357 0.530 2.340 -2.444 -0.238 RESID 107 (K): -5.627 0.247 ----- -1.345 -1.447 -0.517 RESID 108 (Q): 5.376 -0.075 ----- 0.343 0.630 -0.139 RESID 109 (D): 1.207 -0.127 0.149 ----- ----- -0.156 RESID 110 (L): 0.873 0.007 -0.833 -1.328 -0.916 -0.316 RESID 111 (G): -0.384 ----- 0.348 1.128 ----- -0.191 RESID 112 (A): -0.938 -0.049 1.049 -0.644 0.026 -0.173 RESID 113 (A): 2.984 -0.140 -1.894 0.185 -0.685 -0.216 RESID 114 (G): -2.746 ----- ----- -0.683 ----- -0.436 RESID 115 (A): ----- -0.369 -0.665 1.464 -0.619 ----- RESID 116 (T): 1.052 0.652 ----- -7.327 -3.552 -0.517 RESID 119 (P): ----- -0.450 ----- ----- 0.060 ----- RESID 120 (T): 2.824 ----- 0.868 ----- 0.906 -0.116 RESID 121 (S): -1.113 -0.124 -1.309 0.143 1.147 -1.294 RESID 122 (V): 1.023 0.536 -1.618 -1.562 -1.103 -0.256 RESID 123 (V): -3.501 0.511 -0.720 -1.789 -0.421 0.160 RESID 124 (F): -2.231 0.458 -0.257 -3.388 0.823 -0.138 RESID 125 (I): 0.274 -0.067 -1.628 1.543 1.869 0.130 RESID 126 (V): 6.301 -0.365 0.287 0.628 -0.823 -0.750 RESID 127 (P): ----- -0.480 0.888 0.829 -0.376 ----- RESID 128 (G): -1.322 ----- ----- 1.212 ----- -0.412 RESID 129 (S): -0.488 -0.162 5.324 1.275 ----- -0.326 RESID 130 (N): 0.783 -0.543 1.981 1.823 3.953 -0.521 RESID 131 (K): 2.623 -0.112 0.565 1.147 -2.533 -0.322 RESID 132 (K): -2.915 ----- -2.735 -0.340 -1.890 0.130 RESID 133 (K): ----- 0.046 -0.743 -1.608 0.795 ----- RESID 134 (D): 4.051 -0.376 0.683 0.516 -0.418 0.562 RESID 135 (G): -0.418 ----- 0.127 0.977 ----- 0.370 RESID 136 (K): 0.647 0.090 -1.930 -0.070 0.390 -0.025 RESID 137 (N): 0.910 0.040 -1.359 -1.037 0.226 -0.105 RESID 138 (K): 0.103 0.315 ----- -2.902 0.747 0.015 RESID 139 (E): 3.683 ----- ----- -1.942 1.467 -0.136 RESID 141 (E): 2.563 0.225 ----- 4.635 2.597 0.300 RESID 142 (Y): -6.357 0.928 -1.915 -3.430 1.362 -1.544 RESID 143 (K): 4.641 0.338 -0.853 0.410 0.127 -0.600 RESID 144 (E): -0.267 -0.071 0.367 1.030 0.134 0.344 RESID 145 (S): 0.112 0.094 -0.267 0.529 0.200 0.091 RESID 146 (F): -1.414 -0.081 -0.087 1.483 0.963 0.278 RESID 147 (N): 1.488 0.073 0.738 -0.050 0.078 0.151 RESID 148 (E): -1.381 -0.036 0.771 0.534 0.638 -0.244 RESID 149 (V): 2.390 -0.236 -0.240 1.790 -0.311 0.121 RESID 150 (V): -1.146 -0.249 -0.588 1.568 0.548 0.213 RESID 151 (K): -1.065 0.032 1.224 0.110 0.283 -0.229 RESID 152 (E): 0.059 -0.025 1.205 1.046 0.047 -0.457 RESID 153 (V): 2.664 -0.298 0.680 3.284 0.382 0.802 RESID 154 (Q): -0.556 -0.088 1.877 1.598 -0.890 1.177 RESID 155 (A): 0.377 -0.747 3.549 2.738 -1.427 -0.351 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 108 Average Difference: 0.356 +/- 3.195 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 121 Average Difference: 0.004 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.457 ppm Count: 103 Average Difference: -0.087 +/- 1.462 ppm DATA CS_STAT_INFO CA RMS: 1.706 ppm Count: 113 Average Difference: -0.240 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 106 Average Difference: -0.435 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 108 Average Difference: 0.126 +/- 0.534 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 121.919 3.017 RESID 37 (K): HA 4.053 4.053 4.082 -0.029 RESID 37 (K): C 172.929 172.929 178.220 -5.291 RESID 37 (K): CA 60.975 60.975 59.384 1.591 RESID 37 (K): CB 32.607 32.607 32.235 0.372 RESID 37 (K): H 7.564 7.564 8.458 -0.894 RESID 38 (K): N 118.300 118.300 117.911 0.389 RESID 38 (K): HA 4.045 4.045 4.179 -0.134 RESID 38 (K): C 179.361 179.361 177.822 1.539 RESID 38 (K): CA 59.930 59.930 58.663 1.266 RESID 38 (K): CB 32.885 32.885 31.750 1.135 RESID 38 (K): H 8.234 8.234 8.162 0.072 RESID 39 (L): N 122.081 122.081 123.010 -0.929 RESID 39 (L): HA 4.135 4.135 3.916 0.219 RESID 39 (L): C 178.433 178.433 178.054 0.379 RESID 39 (L): CA 57.726 57.726 58.573 -0.847 RESID 39 (L): CB 40.588 40.588 41.695 -1.107 RESID 39 (L): H 7.856 7.856 7.551 0.305 RESID 40 (N): N 118.758 118.758 115.786 2.972 RESID 40 (N): HA 3.994 3.994 4.194 -0.200 RESID 40 (N): C 176.246 176.246 177.249 -1.003 RESID 40 (N): CA 57.843 57.843 56.564 1.279 RESID 40 (N): CB 40.430 40.430 38.393 2.037 RESID 40 (N): H 9.241 9.241 7.953 1.288 RESID 41 (K): N 115.665 115.665 120.029 -4.364 RESID 41 (K): HA 3.929 3.929 4.014 -0.085 RESID 41 (K): C 179.318 179.318 178.940 0.378 RESID 41 (K): CA 60.130 60.130 58.932 1.198 RESID 41 (K): CB 32.580 32.580 31.909 0.671 RESID 41 (K): H 7.239 7.239 7.446 -0.207 RESID 42 (K): N 119.038 119.038 119.664 -0.626 RESID 42 (K): HA 4.037 4.037 4.033 0.004 RESID 42 (K): C 180.428 180.428 179.329 1.099 RESID 42 (K): CA 60.178 60.178 58.953 1.225 RESID 42 (K): CB 33.670 33.670 32.208 1.462 RESID 42 (K): H 7.358 7.358 7.904 -0.546 RESID 43 (V): N 122.489 122.489 119.364 3.125 RESID 43 (V): HA 3.263 3.263 3.748 -0.485 RESID 43 (V): C 177.823 177.823 177.840 -0.017 RESID 43 (V): CA 67.836 67.836 67.016 0.820 RESID 43 (V): CB 31.523 31.523 31.737 -0.214 RESID 43 (V): H 9.167 9.167 8.433 0.734 RESID 44 (L): N 119.740 119.740 118.081 1.659 RESID 44 (L): HA 3.964 3.964 4.012 -0.048 RESID 44 (L): C 179.700 179.700 178.577 1.123 RESID 44 (L): CA 58.742 58.742 58.517 0.225 RESID 44 (L): CB 41.239 41.239 41.005 0.234 RESID 44 (L): H 8.437 8.437 8.048 0.389 RESID 45 (K): N 119.832 119.832 119.550 0.282 RESID 45 (K): HA 4.013 4.013 4.056 -0.043 RESID 45 (K): C 178.847 178.847 179.062 -0.215 RESID 45 (K): CA 60.146 60.146 59.076 1.070 RESID 45 (K): CB 32.583 32.583 31.625 0.958 RESID 45 (K): H 7.857 7.857 8.350 -0.493 RESID 46 (T): N 116.695 116.695 117.610 -0.915 RESID 46 (T): HA 4.327 4.327 3.667 0.660 RESID 46 (T): C 176.211 176.211 176.241 -0.030 RESID 46 (T): CA 68.237 68.237 67.181 1.056 RESID 46 (T): CB 68.312 68.312 68.690 -0.378 RESID 46 (T): H 7.796 7.796 8.049 -0.253 RESID 47 (V): N 122.013 122.013 120.996 1.017 RESID 47 (V): HA 3.235 3.235 3.528 -0.293 RESID 47 (V): C 177.909 177.909 176.706 1.203 RESID 47 (V): CA 67.838 67.838 65.435 2.403 RESID 47 (V): CB 31.706 31.706 31.820 -0.114 RESID 47 (V): H 8.762 8.762 8.102 0.660 RESID 48 (K): N 118.035 118.035 119.141 -1.106 RESID 48 (K): HA 3.828 3.828 3.992 -0.164 RESID 48 (K): CA 59.960 59.960 59.075 0.885 RESID 48 (K): CB 32.837 32.837 32.193 0.644 RESID 48 (K): H 7.492 7.492 7.754 -0.262 RESID 49 (K): N 120.565 120.565 117.716 2.849 RESID 49 (K): HA 3.952 3.952 4.245 -0.293 RESID 49 (K): C 179.608 179.608 178.883 0.725 RESID 49 (K): CA 59.950 59.950 58.619 1.331 RESID 49 (K): CB 33.723 33.723 32.592 1.131 RESID 49 (K): H 7.498 7.498 7.768 -0.270 RESID 50 (A): N 122.192 122.192 122.575 -0.383 RESID 50 (A): HA 3.467 3.467 4.254 -0.787 RESID 50 (A): C 179.970 179.970 179.837 0.133 RESID 50 (A): CA 54.950 54.950 54.962 -0.012 RESID 50 (A): CB 19.270 19.270 17.738 1.532 RESID 50 (A): H 8.529 8.529 8.116 0.413 RESID 51 (S): N 116.624 116.624 113.083 3.541 RESID 51 (S): HA 4.696 4.696 4.169 0.527 RESID 51 (S): C 178.705 178.705 176.430 2.275 RESID 51 (S): CA 62.206 62.206 61.157 1.049 RESID 51 (S): CB 62.918 62.918 63.110 -0.192 RESID 51 (S): H 8.542 8.542 8.112 0.430 RESID 52 (K): N 124.866 124.866 120.216 4.650 RESID 52 (K): HA 4.051 4.051 4.226 -0.175 RESID 52 (K): C 177.563 177.563 177.428 0.135 RESID 52 (K): CA 59.290 59.290 57.584 1.706 RESID 52 (K): CB 32.104 32.104 32.583 -0.479 RESID 52 (K): H 7.553 7.553 8.006 -0.453 RESID 53 (A): N 118.801 118.801 119.983 -1.182 RESID 53 (A): HA 4.280 4.280 4.477 -0.197 RESID 53 (A): C 175.253 175.253 176.155 -0.902 RESID 53 (A): CA 52.222 52.222 51.025 1.197 RESID 53 (A): CB 19.566 19.566 18.755 0.811 RESID 53 (A): H 7.092 7.092 7.494 -0.402 RESID 54 (K): N 112.119 112.119 115.817 -3.698 RESID 54 (K): HA 4.027 4.027 3.973 0.054 RESID 54 (K): C 177.191 177.191 175.645 1.546 RESID 54 (K): CA 57.435 57.435 57.287 0.148 RESID 54 (K): CB 28.420 28.420 30.871 -2.451 RESID 54 (K): H 7.644 7.644 7.587 0.057 RESID 55 (N): N 116.236 116.236 114.679 1.557 RESID 55 (N): HA 5.090 5.090 4.900 0.190 RESID 55 (N): C 173.176 173.176 174.162 -0.986 RESID 55 (N): CA 51.617 51.617 53.263 -1.645 RESID 55 (N): CB 40.642 40.642 40.603 0.039 RESID 55 (N): H 8.099 8.099 8.074 0.025 RESID 56 (V): N 115.268 115.268 116.548 -1.280 RESID 56 (V): HA 4.864 4.864 4.270 0.594 RESID 56 (V): C 175.526 175.526 175.026 0.500 RESID 56 (V): CA 61.314 61.314 60.959 0.355 RESID 56 (V): CB 35.532 35.532 33.021 2.511 RESID 56 (V): H 7.621 7.621 7.519 0.102 RESID 57 (K): N 126.903 126.903 127.989 -1.086 RESID 57 (K): HA 4.682 4.682 4.735 -0.053 RESID 57 (K): C 175.564 175.564 175.335 0.229 RESID 57 (K): CA 54.694 54.694 54.280 0.414 RESID 57 (K): CB 33.975 33.975 33.512 0.463 RESID 57 (K): H 9.006 9.006 8.443 0.563 RESID 58 (R): N 122.053 122.053 122.477 -0.424 RESID 58 (R): HA 4.850 4.850 4.495 0.355 RESID 58 (R): C 176.136 176.136 176.510 -0.374 RESID 58 (R): CA 56.100 56.100 54.923 1.177 RESID 58 (R): CB 33.752 33.752 31.463 2.289 RESID 58 (R): H 8.994 8.994 8.879 0.115 RESID 59 (G): N 110.836 110.836 107.858 2.978 RESID 59 (G): C 173.053 173.053 174.544 -1.491 RESID 59 (G): CA 45.028 45.028 44.442 0.586 RESID 59 (G): H 8.205 8.205 7.872 0.333 RESID 60 (V): N 119.573 119.573 122.051 -2.478 RESID 60 (V): HA 4.117 4.117 3.752 0.365 RESID 60 (V): C 176.366 176.366 176.993 -0.627 RESID 60 (V): CA 67.542 67.542 65.675 1.867 RESID 60 (V): CB 32.147 32.147 32.043 0.104 RESID 60 (V): H 8.219 8.219 8.446 -0.227 RESID 61 (K): N 117.987 117.987 118.900 -0.913 RESID 61 (K): HA 3.896 3.896 4.036 -0.140 RESID 61 (K): C 180.230 180.230 179.062 1.168 RESID 61 (K): CA 60.492 60.492 59.471 1.021 RESID 61 (K): CB 32.356 32.356 31.298 1.058 RESID 61 (K): H 8.112 8.112 8.535 -0.423 RESID 62 (E): N 117.610 117.610 119.178 -1.568 RESID 62 (E): HA 3.937 3.937 4.098 -0.161 RESID 62 (E): C 180.103 180.103 179.298 0.805 RESID 62 (E): CA 59.119 59.119 59.153 -0.034 RESID 62 (E): CB 30.052 30.052 29.111 0.941 RESID 62 (E): H 8.493 8.493 7.752 0.742 RESID 63 (V): N 120.585 120.585 120.959 -0.374 RESID 63 (V): HA 3.478 3.478 3.941 -0.463 RESID 63 (V): C 176.970 176.970 177.986 -1.016 RESID 63 (V): CA 68.197 68.197 67.135 1.062 RESID 63 (V): CB 31.632 31.632 31.741 -0.109 RESID 63 (V): H 8.241 8.241 8.027 0.214 RESID 64 (V): N 118.622 118.622 119.855 -1.233 RESID 64 (V): HA 3.333 3.333 3.660 -0.327 RESID 64 (V): C 177.709 177.709 178.045 -0.336 RESID 64 (V): CA 67.751 67.751 66.291 1.460 RESID 64 (V): CB 31.553 31.553 31.388 0.165 RESID 64 (V): H 8.510 8.510 8.105 0.405 RESID 65 (K): N 118.138 118.138 119.235 -1.097 RESID 65 (K): HA 3.855 3.855 3.994 -0.139 RESID 65 (K): C 178.693 178.693 178.667 0.026 RESID 65 (K): CA 59.986 59.986 59.959 0.027 RESID 65 (K): CB 32.800 32.800 32.241 0.559 RESID 65 (K): H 7.533 7.533 8.166 -0.633 RESID 66 (A): N 120.585 120.585 121.808 -1.223 RESID 66 (A): HA 4.049 4.049 4.105 -0.056 RESID 66 (A): C 179.745 179.745 178.980 0.765 RESID 66 (A): CA 55.288 55.288 54.513 0.775 RESID 66 (A): CB 19.207 19.207 18.236 0.971 RESID 66 (A): H 7.489 7.489 7.970 -0.481 RESID 67 (L): N 119.402 119.402 115.812 3.590 RESID 67 (L): HA 3.976 3.976 4.209 -0.233 RESID 67 (L): C 180.917 180.917 178.371 2.546 RESID 67 (L): CA 58.115 58.115 56.933 1.182 RESID 67 (L): CB 42.554 42.554 41.889 0.665 RESID 67 (L): H 8.332 8.332 7.565 0.767 RESID 68 (R): N 116.408 116.408 120.030 -3.622 RESID 68 (R): HA 3.787 3.787 4.158 -0.371 RESID 68 (R): C 178.472 178.472 177.886 0.586 RESID 68 (R): CA 59.581 59.581 58.370 1.211 RESID 68 (R): CB 29.946 29.946 30.502 -0.556 RESID 68 (R): H 8.147 8.147 8.003 0.144 RESID 69 (K): N 117.866 117.866 117.484 0.382 RESID 69 (K): HA 4.232 4.232 4.211 0.021 RESID 69 (K): C 177.005 177.005 176.939 0.066 RESID 69 (K): CA 56.788 56.788 57.116 -0.328 RESID 69 (K): CB 33.008 33.008 32.550 0.458 RESID 69 (K): H 7.606 7.606 8.197 -0.591 RESID 70 (G): N 106.799 106.799 104.355 2.444 RESID 70 (G): C 175.547 175.547 174.497 1.050 RESID 70 (G): CA 45.969 45.969 45.064 0.905 RESID 70 (G): H 7.678 7.678 7.785 -0.107 RESID 71 (E): N 119.492 119.492 122.524 -3.032 RESID 71 (E): HA 4.199 4.199 4.377 -0.178 RESID 71 (E): C 175.625 175.625 175.423 0.202 RESID 71 (E): CA 57.696 57.696 55.413 2.283 RESID 71 (E): CB 29.620 29.620 28.198 1.422 RESID 71 (E): H 7.686 7.686 8.489 -0.803 RESID 72 (K): N 118.433 118.433 121.301 -2.868 RESID 72 (K): HA 4.863 4.863 4.524 0.339 RESID 72 (K): C 175.983 175.983 176.310 -0.327 RESID 72 (K): CA 54.299 54.299 54.303 -0.004 RESID 72 (K): CB 35.140 35.140 33.995 1.145 RESID 72 (K): H 8.202 8.202 7.639 0.563 RESID 73 (G): N 104.719 104.719 107.652 -2.933 RESID 73 (G): C 172.071 172.071 173.206 -1.135 RESID 73 (G): CA 46.798 46.798 45.943 0.855 RESID 73 (G): H 7.214 7.214 8.893 -1.679 RESID 74 (L): N 125.471 125.471 122.997 2.474 RESID 74 (L): HA 4.992 4.992 4.912 0.080 RESID 74 (L): C 174.651 174.651 174.747 -0.096 RESID 74 (L): CA 54.686 54.686 54.875 -0.189 RESID 74 (L): CB 47.360 47.360 45.914 1.446 RESID 74 (L): H 8.930 8.930 8.193 0.737 RESID 75 (V): N 130.975 130.975 127.983 2.992 RESID 75 (V): HA 4.649 4.649 3.988 0.661 RESID 75 (V): C 173.868 173.868 175.104 -1.236 RESID 75 (V): CA 62.513 62.513 60.970 1.543 RESID 75 (V): CB 32.856 32.856 30.221 2.635 RESID 75 (V): H 8.549 8.549 8.944 -0.395 RESID 76 (V): N 127.452 127.452 130.806 -3.354 RESID 76 (V): HA 4.645 4.645 4.731 -0.086 RESID 76 (V): C 173.931 173.931 174.834 -0.903 RESID 76 (V): CA 61.015 61.015 62.359 -1.345 RESID 76 (V): CB 33.844 33.844 33.071 0.774 RESID 76 (V): H 8.754 8.754 9.100 -0.346 RESID 77 (I): N 126.301 126.301 128.076 -1.775 RESID 77 (I): HA 4.455 4.455 5.232 -0.777 RESID 77 (I): C 174.965 174.965 174.456 0.509 RESID 77 (I): CA 59.842 59.842 57.686 2.156 RESID 77 (I): CB 40.257 40.257 41.784 -1.527 RESID 77 (I): H 8.530 8.530 8.755 -0.225 RESID 78 (A): N 128.716 128.716 128.700 0.016 RESID 78 (A): HA 4.469 4.469 4.943 -0.474 RESID 78 (A): C 177.979 177.979 178.936 -0.957 RESID 78 (A): CA 52.398 52.398 50.973 1.425 RESID 78 (A): CB 19.600 19.600 19.244 0.356 RESID 78 (A): H 8.538 8.538 8.404 0.134 RESID 79 (G): N 104.343 104.343 111.146 -6.803 RESID 79 (G): C 173.472 173.472 174.704 -1.232 RESID 79 (G): CA 46.239 46.239 46.843 -0.604 RESID 79 (G): H 9.090 9.090 8.959 0.131 RESID 80 (D): N 118.154 118.154 118.539 -0.385 RESID 80 (D): HA 4.855 4.855 4.659 0.196 RESID 80 (D): C 176.500 176.500 175.668 0.832 RESID 80 (D): CA 52.804 52.804 54.157 -1.353 RESID 80 (D): CB 39.410 39.410 42.078 -2.668 RESID 80 (D): H 8.603 8.603 8.485 0.118 RESID 81 (I): N 118.477 118.477 121.874 -3.397 RESID 81 (I): HA 4.073 4.073 4.345 -0.272 RESID 81 (I): C 173.822 173.822 173.535 0.287 RESID 81 (I): CA 59.882 59.882 60.880 -0.998 RESID 81 (I): CB 39.136 39.136 40.100 -0.964 RESID 81 (I): H 6.846 6.846 7.540 -0.694 RESID 82 (S): N 117.552 117.552 120.992 -3.440 RESID 82 (S): HA 4.628 4.628 4.676 -0.048 RESID 82 (S): C 176.920 176.920 172.184 4.736 RESID 82 (S): CA 55.444 55.444 56.179 -0.735 RESID 82 (S): CB 65.268 65.268 65.045 0.223 RESID 82 (S): H 7.774 7.774 8.196 -0.422 RESID 83 (P): HA 4.259 4.259 4.596 -0.337 RESID 83 (P): CA 62.312 62.312 62.596 -0.284 RESID 83 (P): CB 30.564 30.564 32.184 -1.620 RESID 84 (A): N 122.207 122.207 120.117 2.090 RESID 84 (A): HA 3.978 3.978 4.241 -0.263 RESID 84 (A): C 178.699 178.699 177.881 0.818 RESID 84 (A): CA 54.704 54.704 53.156 1.548 RESID 84 (A): CB 19.393 19.393 18.581 0.812 RESID 84 (A): H 8.091 8.091 8.338 -0.247 RESID 85 (D): N 113.440 113.440 119.018 -5.578 RESID 85 (D): HA 4.338 4.338 4.348 -0.010 RESID 85 (D): C 177.723 177.723 177.946 -0.223 RESID 85 (D): CA 56.203 56.203 56.079 0.124 RESID 85 (D): CB 40.562 40.562 41.045 -0.483 RESID 85 (D): H 8.148 8.148 8.209 -0.061 RESID 86 (V): N 116.604 116.604 115.823 0.781 RESID 86 (V): HA 3.925 3.925 3.730 0.195 RESID 86 (V): C 176.966 176.966 177.330 -0.364 RESID 86 (V): CA 65.241 65.241 65.501 -0.260 RESID 86 (V): CB 32.467 32.467 31.690 0.777 RESID 86 (V): H 7.538 7.538 7.867 -0.329 RESID 87 (I): N 108.211 108.211 113.789 -5.578 RESID 87 (I): HA 4.565 4.565 3.993 0.572 RESID 87 (I): C 178.116 178.116 176.460 1.656 RESID 87 (I): CA 60.165 60.165 63.053 -2.888 RESID 87 (I): CB 41.048 41.048 37.603 3.445 RESID 87 (I): H 7.283 7.283 7.838 -0.555 RESID 88 (S): N 116.088 116.088 114.969 1.119 RESID 88 (S): HA 4.538 4.538 4.471 0.067 RESID 88 (S): CA 61.852 61.852 58.960 2.892 RESID 88 (S): CB 62.604 62.604 64.193 -1.589 RESID 88 (S): H 7.845 7.845 8.017 -0.172 RESID 89 (H): N 121.004 121.004 120.168 0.836 RESID 89 (H): HA 4.590 4.590 4.658 -0.068 RESID 89 (H): C 176.530 176.530 176.775 -0.245 RESID 89 (H): CA 56.554 56.554 57.457 -0.903 RESID 89 (H): CB 33.261 33.261 31.334 1.927 RESID 89 (H): H 8.450 8.450 8.086 0.364 RESID 90 (I): N 123.909 123.909 122.243 1.666 RESID 90 (I): HA 4.583 4.583 3.576 1.007 RESID 90 (I): CA 62.230 62.230 67.861 -5.631 RESID 90 (I): CB 42.418 42.418 35.817 6.601 RESID 90 (I): H 8.142 8.142 8.412 -0.270 RESID 91 (P): HA 2.974 2.974 4.288 -1.314 RESID 91 (P): C 177.132 177.132 178.792 -1.660 RESID 91 (P): CA 66.917 66.917 65.908 1.009 RESID 91 (P): CB 31.519 31.519 31.089 0.430 RESID 92 (V): N 114.761 114.761 119.565 -4.804 RESID 92 (V): HA 3.570 3.570 3.694 -0.124 RESID 92 (V): C 177.995 177.995 177.934 0.061 RESID 92 (V): CA 66.358 66.358 66.231 0.127 RESID 92 (V): CB 31.694 31.694 31.778 -0.084 RESID 92 (V): H 6.505 6.505 7.339 -0.834 RESID 93 (L): N 120.572 120.572 117.863 2.709 RESID 93 (L): HA 4.200 4.200 4.123 0.077 RESID 93 (L): C 180.452 180.452 178.479 1.973 RESID 93 (L): CA 57.938 57.938 58.126 -0.188 RESID 93 (L): CB 43.394 43.394 41.398 1.996 RESID 93 (L): H 7.432 7.432 8.476 -1.044 RESID 94 (C): N 117.330 117.330 119.120 -1.790 RESID 94 (C): HA 3.827 3.827 4.160 -0.333 RESID 94 (C): C 177.986 177.986 176.172 1.814 RESID 94 (C): CA 65.483 65.483 63.119 2.364 RESID 94 (C): CB 26.552 26.552 27.368 -0.816 RESID 94 (C): H 8.423 8.423 8.173 0.250 RESID 95 (E): N 120.766 120.766 118.780 1.986 RESID 95 (E): HA 3.512 3.512 4.145 -0.633 RESID 95 (E): C 180.736 180.736 177.650 3.086 RESID 95 (E): CA 59.909 59.909 58.344 1.565 RESID 95 (E): CB 29.108 29.108 29.558 -0.450 RESID 95 (E): H 8.237 8.237 7.850 0.387 RESID 96 (D): N 120.591 120.591 118.462 2.129 RESID 96 (D): HA 4.311 4.311 4.466 -0.155 RESID 96 (D): C 178.004 178.004 177.408 0.596 RESID 96 (D): CA 57.549 57.549 55.962 1.587 RESID 96 (D): CB 41.083 41.083 41.323 -0.240 RESID 96 (D): H 8.345 8.345 7.854 0.491 RESID 97 (H): N 115.844 115.844 115.303 0.541 RESID 97 (H): HA 4.575 4.575 4.787 -0.212 RESID 97 (H): C 173.728 173.728 174.231 -0.503 RESID 97 (H): CA 57.418 57.418 55.895 1.523 RESID 97 (H): CB 30.067 30.067 32.842 -2.775 RESID 97 (H): H 7.663 7.663 7.767 -0.104 RESID 98 (S): N 114.813 114.813 114.580 0.233 RESID 98 (S): HA 4.097 4.097 4.172 -0.075 RESID 98 (S): C 173.789 173.789 173.225 0.564 RESID 98 (S): CA 59.255 59.255 59.227 0.028 RESID 98 (S): CB 61.602 61.602 62.038 -0.436 RESID 98 (S): H 7.861 7.861 8.233 -0.372 RESID 99 (V): N 123.227 123.227 122.840 0.387 RESID 99 (V): HA 4.157 4.157 4.492 -0.335 RESID 99 (V): C 174.345 174.345 174.532 -0.187 RESID 99 (V): CA 58.923 58.923 59.105 -0.182 RESID 99 (V): CB 35.133 35.133 35.135 -0.002 RESID 99 (V): H 8.603 8.603 8.032 0.571 RESID 100 (P): HA 4.260 4.260 4.516 -0.256 RESID 100 (P): C 173.335 173.335 175.166 -1.831 RESID 100 (P): CA 63.165 63.165 63.032 0.133 RESID 100 (P): CB 32.083 32.083 29.895 2.188 RESID 101 (Y): N 114.840 114.840 125.311 -10.471 RESID 101 (Y): HA 5.900 5.900 4.831 1.069 RESID 101 (Y): C 170.503 170.503 173.242 -2.739 RESID 101 (Y): CA 53.986 53.986 56.167 -2.181 RESID 101 (Y): CB 41.998 41.998 40.733 1.265 RESID 101 (Y): H 6.219 6.219 8.016 -1.797 RESID 102 (I): N 112.118 112.118 124.292 -12.174 RESID 102 (I): HA 4.488 4.488 4.011 0.477 RESID 102 (I): C 171.963 171.963 173.142 -1.179 RESID 102 (I): CA 55.343 55.343 58.649 -3.306 RESID 102 (I): CB 43.317 43.317 42.060 1.257 RESID 102 (I): H 7.954 7.954 8.463 -0.509 RESID 103 (F): N 122.272 122.272 123.113 -0.841 RESID 103 (F): HA 5.945 5.945 5.430 0.515 RESID 103 (F): C 176.374 176.374 174.285 2.089 RESID 103 (F): CA 56.520 56.520 55.149 1.371 RESID 103 (F): CB 40.518 40.518 41.404 -0.886 RESID 103 (F): H 8.087 8.087 7.466 0.621 RESID 104 (I): N 114.672 114.672 115.925 -1.253 RESID 104 (I): HA 2.991 2.991 4.728 -1.737 RESID 104 (I): C 175.387 175.387 173.956 1.431 RESID 104 (I): CA 57.903 57.903 58.240 -0.337 RESID 104 (I): CB 38.207 38.207 39.975 -1.768 RESID 104 (I): H 8.847 8.847 9.133 -0.286 RESID 105 (P): HA 3.918 3.918 4.631 -0.713 RESID 105 (P): C 177.442 177.442 176.100 1.342 RESID 105 (P): CA 64.823 64.823 63.078 1.745 RESID 105 (P): CB 35.906 35.906 30.257 5.649 RESID 106 (S): N 113.113 113.113 117.771 -4.658 RESID 106 (S): HA 4.261 4.261 4.596 -0.335 RESID 106 (S): C 175.111 175.111 174.479 0.632 RESID 106 (S): CA 60.111 60.111 58.060 2.051 RESID 106 (S): CB 63.687 63.687 65.100 -1.413 RESID 106 (S): H 7.904 7.904 7.986 -0.082 RESID 107 (K): N 119.830 119.830 125.291 -5.461 RESID 107 (K): HA 4.187 4.187 3.879 0.308 RESID 107 (K): CA 58.783 58.783 60.019 -1.236 RESID 107 (K): CB 30.951 30.951 32.469 -1.518 RESID 107 (K): H 8.314 8.314 8.779 -0.465 RESID 108 (Q): N 123.860 123.860 117.181 6.679 RESID 108 (Q): HA 4.001 4.001 4.040 -0.039 RESID 108 (Q): CA 58.831 58.831 59.039 -0.208 RESID 108 (Q): CB 28.451 28.451 27.848 0.603 RESID 108 (Q): H 8.510 8.510 8.688 -0.178 RESID 109 (D): N 121.145 121.145 120.606 0.539 RESID 109 (D): HA 4.389 4.389 4.450 -0.061 RESID 109 (D): C 178.552 178.552 178.617 -0.065 RESID 109 (D): H 7.966 7.966 7.771 0.195 RESID 110 (L): N 121.098 121.098 120.990 0.108 RESID 110 (L): HA 3.955 3.955 3.997 -0.042 RESID 110 (L): C 178.953 178.953 179.665 -0.712 RESID 110 (L): CA 56.538 56.538 58.257 -1.719 RESID 110 (L): CB 40.845 40.845 40.955 -0.110 RESID 110 (L): H 7.932 7.932 8.581 -0.649 RESID 111 (G): N 105.659 105.659 105.296 0.363 RESID 111 (G): C 175.510 175.510 175.025 0.485 RESID 111 (G): CA 47.037 47.037 46.190 0.847 RESID 111 (G): H 8.006 8.006 8.320 -0.314 RESID 112 (A): N 122.987 122.987 123.359 -0.372 RESID 112 (A): HA 4.112 4.112 4.055 0.057 RESID 112 (A): C 179.350 179.350 178.835 0.515 RESID 112 (A): CA 53.930 53.930 54.454 -0.524 RESID 112 (A): CB 18.727 18.727 18.739 -0.012 RESID 112 (A): H 7.824 7.824 7.842 -0.018 RESID 113 (A): N 121.466 121.466 119.696 1.770 RESID 113 (A): HA 4.189 4.189 4.324 -0.135 RESID 113 (A): C 177.368 177.368 179.363 -1.995 RESID 113 (A): CA 53.750 53.750 53.641 0.110 RESID 113 (A): CB 19.231 19.231 19.274 -0.043 RESID 113 (A): H 7.785 7.785 7.862 -0.077 RESID 114 (G): N 104.016 104.016 106.055 -2.039 RESID 114 (G): CA 45.256 45.256 45.906 -0.650 RESID 114 (G): H 7.742 7.742 8.237 -0.495 RESID 115 (A): HA 4.100 4.100 4.433 -0.333 RESID 115 (A): C 176.526 176.526 177.284 -0.758 RESID 115 (A): CA 53.482 53.482 52.352 1.130 RESID 115 (A): CB 19.825 19.825 19.543 0.282 RESID 116 (T): N 116.236 116.236 117.838 -1.602 RESID 116 (T): HA 4.718 4.718 3.989 0.729 RESID 116 (T): CA 57.275 57.275 65.034 -7.759 RESID 116 (T): CB 64.878 64.878 68.823 -3.945 RESID 116 (T): H 8.068 8.068 8.521 -0.453 RESID 119 (P): HA 4.072 4.072 4.462 -0.390 RESID 119 (P): CB 32.154 32.154 32.187 -0.033 RESID 120 (T): N 119.680 119.680 119.158 0.522 RESID 120 (T): C 175.333 175.333 174.731 0.602 RESID 120 (T): CB 71.769 71.769 70.939 0.830 RESID 120 (T): H 8.002 8.002 8.266 -0.264 RESID 121 (S): N 115.589 115.589 119.579 -3.990 RESID 121 (S): HA 4.325 4.325 4.318 0.007 RESID 121 (S): C 172.929 172.929 174.291 -1.362 RESID 121 (S): CA 59.722 59.722 59.923 -0.201 RESID 121 (S): CB 64.608 64.608 63.484 1.124 RESID 121 (S): H 7.335 7.335 8.692 -1.357 RESID 122 (V): N 116.044 116.044 115.629 0.415 RESID 122 (V): HA 5.200 5.200 5.075 0.125 RESID 122 (V): C 172.465 172.465 174.400 -1.935 RESID 122 (V): CA 59.819 59.819 60.871 -1.052 RESID 122 (V): CB 33.368 33.368 34.205 -0.837 RESID 122 (V): H 7.152 7.152 7.396 -0.244 RESID 123 (V): N 119.350 119.350 123.623 -4.273 RESID 123 (V): HA 5.091 5.091 4.505 0.586 RESID 123 (V): C 173.214 173.214 173.730 -0.516 RESID 123 (V): CA 59.219 59.219 61.467 -2.248 RESID 123 (V): CB 36.362 36.362 36.154 0.208 RESID 123 (V): H 8.851 8.851 8.793 0.058 RESID 124 (F): N 122.568 122.568 127.734 -5.166 RESID 124 (F): HA 5.613 5.613 5.263 0.350 RESID 124 (F): C 174.887 174.887 175.167 -0.280 RESID 124 (F): CA 52.961 52.961 55.886 -2.925 RESID 124 (F): CB 42.788 42.788 41.071 1.717 RESID 124 (F): H 9.051 9.051 9.249 -0.198 RESID 125 (I): N 127.707 127.707 127.825 -0.118 RESID 125 (I): HA 4.264 4.264 4.297 -0.033 RESID 125 (I): C 173.870 173.870 175.507 -1.637 RESID 125 (I): CA 61.789 61.789 60.016 1.773 RESID 125 (I): CB 39.785 39.785 38.033 1.752 RESID 125 (I): H 9.477 9.477 9.267 0.210 RESID 126 (V): N 126.579 126.579 119.299 7.280 RESID 126 (V): HA 4.566 4.566 4.958 -0.392 RESID 126 (V): C 173.829 173.829 174.053 -0.224 RESID 126 (V): CA 58.701 58.701 58.654 0.047 RESID 126 (V): CB 32.989 32.989 33.648 -0.659 RESID 126 (V): H 8.149 8.149 8.629 -0.480 RESID 127 (P): HA 4.035 4.035 4.540 -0.505 RESID 127 (P): C 177.766 177.766 177.470 0.296 RESID 127 (P): CA 63.684 63.684 63.724 -0.040 RESID 127 (P): CB 32.178 32.178 32.206 -0.028 RESID 128 (G): N 108.618 108.618 107.918 0.700 RESID 128 (G): CA 45.787 45.787 44.900 0.887 RESID 128 (G): H 7.970 7.970 8.543 -0.573 RESID 129 (S): N 113.620 113.620 113.987 -0.367 RESID 129 (S): HA 4.317 4.317 4.744 -0.427 RESID 129 (S): C 180.379 180.379 173.819 6.560 RESID 129 (S): CA 58.566 58.566 56.809 1.757 RESID 129 (S): H 7.952 7.952 7.815 0.137 RESID 130 (N): N 120.775 120.775 120.963 -0.188 RESID 130 (N): HA 3.964 3.964 4.500 -0.536 RESID 130 (N): C 178.664 178.664 177.310 1.354 RESID 130 (N): CA 57.689 57.689 55.304 2.385 RESID 130 (N): CB 42.288 42.288 38.418 3.870 RESID 130 (N): H 8.300 8.300 8.942 -0.642 RESID 131 (K): N 119.316 119.316 119.959 -0.643 RESID 131 (K): HA 4.095 4.095 4.202 -0.107 RESID 131 (K): C 178.290 178.290 177.190 1.100 RESID 131 (K): CA 59.062 59.062 58.527 0.535 RESID 131 (K): CB 29.745 29.745 32.233 -2.488 RESID 131 (K): H 7.896 7.896 8.346 -0.450 RESID 132 (K): N 117.523 117.523 116.331 1.192 RESID 132 (K): C 176.927 176.927 176.905 0.022 RESID 132 (K): CA 58.555 58.555 56.981 1.574 RESID 132 (K): CB 30.578 30.578 31.898 -1.321 RESID 132 (K): H 7.791 7.791 7.298 0.493 RESID 133 (K): HA 4.236 4.236 4.325 -0.089 RESID 133 (K): C 176.606 176.606 176.901 -0.295 RESID 133 (K): CA 57.225 57.225 56.947 0.278 RESID 133 (K): CB 33.151 33.151 32.883 0.268 RESID 134 (D): N 120.311 120.311 119.034 1.277 RESID 134 (D): HA 4.584 4.584 4.671 -0.087 RESID 134 (D): C 176.899 176.899 176.776 0.123 RESID 134 (D): CA 54.402 54.402 54.490 -0.088 RESID 134 (D): CB 41.568 41.568 41.881 -0.313 RESID 134 (D): H 8.267 8.267 7.567 0.700 RESID 135 (G): N 108.751 108.751 108.541 0.210 RESID 135 (G): C 174.683 174.683 172.846 1.837 RESID 135 (G): CA 45.985 45.985 45.100 0.885 RESID 135 (G): H 8.235 8.235 7.499 0.736 RESID 136 (K): N 120.306 120.306 121.034 -0.728 RESID 136 (K): HA 4.279 4.279 4.404 -0.125 RESID 136 (K): C 175.145 175.145 175.055 0.090 RESID 136 (K): CA 56.875 56.875 55.971 0.904 RESID 136 (K): CB 32.987 32.987 32.102 0.885 RESID 136 (K): H 8.148 8.148 8.014 0.134 RESID 137 (N): N 118.958 118.958 120.060 -1.102 RESID 137 (N): HA 4.707 4.707 4.671 0.036 RESID 137 (N): C 175.849 175.849 175.026 0.823 RESID 137 (N): CA 53.816 53.816 53.928 -0.112 RESID 137 (N): CB 39.070 39.070 39.621 -0.551 RESID 137 (N): H 8.406 8.406 8.497 -0.091 RESID 138 (K): N 121.782 121.782 119.825 1.957 RESID 138 (K): HA 4.255 4.255 4.157 0.098 RESID 138 (K): CA 56.641 56.641 57.047 -0.406 RESID 138 (K): CB 32.911 32.911 32.617 0.294 RESID 138 (K): H 8.316 8.316 7.965 0.351 RESID 139 (E): N 121.053 121.053 119.510 1.543 RESID 139 (E): CA 57.449 57.449 59.552 -2.103 RESID 139 (E): CB 29.983 29.983 28.783 1.200 RESID 139 (E): H 8.459 8.459 8.731 -0.272 RESID 141 (E): N 122.191 122.191 119.672 2.519 RESID 141 (E): HA 4.268 4.268 4.130 0.138 RESID 141 (E): CA 64.025 64.025 59.095 4.930 RESID 141 (E): CB 32.117 32.117 29.266 2.851 RESID 141 (E): H 8.291 8.291 8.392 -0.101 RESID 142 (Y): N 115.802 115.802 118.957 -3.155 RESID 142 (Y): HA 4.996 4.996 4.164 0.832 RESID 142 (Y): C 175.381 175.381 178.249 -2.868 RESID 142 (Y): CA 57.581 57.581 60.192 -2.611 RESID 142 (Y): CB 39.533 39.533 37.787 1.746 RESID 142 (Y): H 7.344 7.344 8.482 -1.139 RESID 143 (K): N 123.473 123.473 119.525 3.948 RESID 143 (K): HA 3.628 3.628 4.043 -0.415 RESID 143 (K): C 177.659 177.659 178.824 -1.165 RESID 143 (K): CA 59.988 59.988 59.885 0.103 RESID 143 (K): CB 32.294 32.294 32.331 -0.037 RESID 143 (K): H 7.376 7.376 8.390 -1.014 RESID 144 (E): N 118.799 118.799 119.589 -0.790 RESID 144 (E): HA 4.048 4.048 4.071 -0.023 RESID 144 (E): C 179.583 179.583 179.245 0.338 RESID 144 (E): CA 60.200 60.200 59.268 0.932 RESID 144 (E): CB 29.237 29.237 29.206 0.031 RESID 144 (E): H 8.558 8.558 8.098 0.460 RESID 145 (S): N 116.121 116.121 115.716 0.405 RESID 145 (S): HA 4.319 4.319 4.172 0.147 RESID 145 (S): C 176.522 176.522 176.772 -0.250 RESID 145 (S): CA 61.990 61.990 62.515 -0.525 RESID 145 (S): CB 63.293 63.293 63.192 0.101 RESID 145 (S): H 8.094 8.094 8.159 -0.065 RESID 146 (F): N 122.311 122.311 122.403 -0.092 RESID 146 (F): HA 4.021 4.021 4.184 -0.163 RESID 146 (F): C 176.001 176.001 176.930 -0.929 RESID 146 (F): CA 62.504 62.504 60.374 2.130 RESID 146 (F): CB 39.861 39.861 38.809 1.052 RESID 146 (F): H 8.536 8.536 8.445 0.091 RESID 147 (N): N 117.908 117.908 117.520 0.388 RESID 147 (N): HA 4.252 4.252 4.184 0.068 RESID 147 (N): C 178.315 178.315 177.440 0.875 RESID 147 (N): CA 56.226 56.226 56.746 -0.520 RESID 147 (N): CB 37.990 37.990 38.469 -0.479 RESID 147 (N): H 8.795 8.795 8.823 -0.028 RESID 148 (E): N 119.868 119.868 120.611 -0.743 RESID 148 (E): HA 4.024 4.024 4.047 -0.023 RESID 148 (E): C 179.410 179.410 178.691 0.719 RESID 148 (E): CA 59.710 59.710 58.919 0.791 RESID 148 (E): CB 30.063 30.063 29.400 0.663 RESID 148 (E): H 7.764 7.764 7.801 -0.037 RESID 149 (V): N 119.684 119.684 116.551 3.133 RESID 149 (V): HA 3.544 3.544 3.638 -0.094 RESID 149 (V): C 177.613 177.613 178.199 -0.586 RESID 149 (V): CA 66.977 66.977 66.341 0.636 RESID 149 (V): CB 30.605 30.605 31.160 -0.555 RESID 149 (V): H 7.973 7.973 7.999 -0.026 RESID 150 (V): N 119.782 119.782 120.908 -1.126 RESID 150 (V): HA 3.164 3.164 3.481 -0.317 RESID 150 (V): C 177.499 177.499 178.175 -0.676 RESID 150 (V): CA 68.301 68.301 66.396 1.905 RESID 150 (V): CB 31.483 31.483 30.502 0.981 RESID 150 (V): H 8.452 8.452 8.432 0.020 RESID 151 (K): N 118.842 118.842 119.537 -0.695 RESID 151 (K): HA 4.024 4.024 3.958 0.066 RESID 151 (K): C 179.862 179.862 178.951 0.911 RESID 151 (K): CA 59.947 59.947 59.209 0.738 RESID 151 (K): CB 32.481 32.481 31.952 0.529 RESID 151 (K): H 7.595 7.595 7.890 -0.295 RESID 152 (E): N 120.243 120.243 120.044 0.199 RESID 152 (E): HA 4.052 4.052 4.053 -0.001 RESID 152 (E): C 179.528 179.528 178.629 0.899 RESID 152 (E): CA 60.178 60.178 59.444 0.734 RESID 152 (E): CB 29.949 29.949 29.886 0.063 RESID 152 (E): H 7.513 7.513 8.007 -0.494 RESID 153 (V): N 120.596 120.596 119.135 1.461 RESID 153 (V): HA 3.464 3.464 3.706 -0.242 RESID 153 (V): C 177.984 177.984 177.197 0.787 RESID 153 (V): CA 68.047 68.047 65.038 3.009 RESID 153 (V): CB 32.056 32.056 31.645 0.411 RESID 153 (V): H 8.649 8.649 7.880 0.769 RESID 154 (Q): N 118.317 118.317 118.416 -0.099 RESID 154 (Q): HA 3.986 3.986 4.124 -0.138 RESID 154 (Q): C 178.984 178.984 177.098 1.886 RESID 154 (Q): CA 59.716 59.716 57.943 1.773 RESID 154 (Q): CB 28.261 28.261 29.185 -0.924 RESID 154 (Q): H 8.947 8.947 7.812 1.135 RESID 155 (A): N 120.688 120.688 122.727 -2.039 RESID 155 (A): HA 3.484 3.484 4.206 -0.722 RESID 155 (A): C 180.759 180.759 177.678 3.081 RESID 155 (A): CA 55.257 55.257 53.618 1.639 RESID 155 (A): CB 18.446 18.446 19.436 -0.990 RESID 155 (A): H 7.494 7.494 7.807 -0.313 N HA C CA CB H RESID 38 (K): 0.389 -0.134 1.539 1.266 1.135 0.072 RESID 39 (L): -0.929 0.219 0.379 -0.847 -1.107 0.305 RESID 40 (N): 2.972 -0.200 -1.003 1.279 2.037 1.288 RESID 41 (K): -4.364 -0.085 0.378 1.198 0.671 -0.207 RESID 42 (K): -0.626 0.004 1.099 1.225 1.462 -0.546 RESID 43 (V): 3.125 -0.485 -0.017 0.820 -0.214 0.734 RESID 44 (L): 1.659 -0.048 1.123 0.225 0.234 0.389 RESID 45 (K): 0.282 -0.043 -0.215 1.070 0.958 -0.493 RESID 46 (T): -0.915 0.660 -0.030 1.056 -0.378 -0.253 RESID 47 (V): 1.017 -0.293 1.203 2.403 -0.114 0.660 RESID 48 (K): -1.106 -0.164 ----- 0.885 0.644 -0.262 RESID 49 (K): 2.849 -0.293 0.725 1.331 1.131 -0.270 RESID 50 (A): -0.383 -0.787 0.133 -0.012 1.532 0.413 RESID 51 (S): 3.541 0.527 2.275 1.049 -0.192 0.430 RESID 52 (K): 4.650 -0.175 0.135 1.706 -0.479 -0.453 RESID 53 (A): -1.182 -0.197 -0.902 1.197 0.811 -0.402 RESID 54 (K): -3.698 0.054 1.546 0.148 -2.451 0.057 RESID 55 (N): 1.557 0.190 -0.986 -1.645 0.039 0.025 RESID 56 (V): -1.280 0.594 0.500 0.355 2.511 0.102 RESID 57 (K): -1.086 -0.053 0.229 0.414 0.463 0.563 RESID 58 (R): -0.424 0.355 -0.374 1.177 2.289 0.115 RESID 59 (G): 2.978 ----- -1.491 0.586 ----- 0.333 RESID 60 (V): -2.478 0.365 -0.627 1.867 0.104 -0.227 RESID 61 (K): -0.913 -0.140 1.168 1.021 1.058 -0.423 RESID 62 (E): -1.568 -0.161 0.805 -0.034 0.941 0.742 RESID 63 (V): -0.374 -0.463 -1.016 1.062 -0.109 0.214 RESID 64 (V): -1.233 -0.327 -0.336 1.460 0.165 0.405 RESID 65 (K): -1.097 -0.139 0.026 0.027 0.559 -0.633 RESID 66 (A): -1.223 -0.056 0.765 0.775 0.971 -0.481 RESID 67 (L): 3.590 -0.233 2.546 1.182 0.665 0.767 RESID 68 (R): -3.622 -0.371 0.586 1.211 -0.556 0.144 RESID 69 (K): 0.382 0.021 0.066 -0.328 0.458 -0.591 RESID 70 (G): 2.444 ----- 1.050 0.905 ----- -0.107 RESID 71 (E): -3.032 -0.178 0.202 2.283 1.422 -0.803 RESID 72 (K): -2.868 0.339 -0.327 -0.004 1.145 0.563 RESID 73 (G): -2.933 ----- -1.135 0.855 ----- -1.679 RESID 74 (L): 2.474 0.080 -0.096 -0.189 1.446 0.737 RESID 75 (V): 2.992 0.661 -1.236 1.543 2.635 -0.395 RESID 76 (V): -3.354 -0.086 -0.903 -1.345 0.774 -0.346 RESID 77 (I): -1.775 -0.777 0.509 2.156 -1.527 -0.225 RESID 78 (A): 0.016 -0.474 -0.957 1.425 0.356 0.134 RESID 79 (G): -6.803 ----- -1.232 -0.604 ----- 0.131 RESID 80 (D): -0.385 0.196 0.832 -1.353 -2.668 0.118 RESID 81 (I): -3.397 -0.272 0.287 -0.998 -0.964 -0.694 RESID 82 (S): -3.440 -0.048 4.736 -0.735 0.223 -0.422 RESID 83 (P): ----- -0.337 ----- -0.284 -1.620 ----- RESID 84 (A): 2.090 -0.263 0.818 1.548 0.812 -0.247 RESID 85 (D): -5.578 -0.010 -0.223 0.124 -0.483 -0.061 RESID 86 (V): 0.781 0.195 -0.364 -0.260 0.777 -0.329 RESID 87 (I): -5.578 0.572 1.656 -2.888 3.445 -0.555 RESID 88 (S): 1.119 0.067 ----- 2.892 -1.589 -0.172 RESID 89 (H): 0.836 -0.068 -0.245 -0.903 1.927 0.364 RESID 90 (I): 1.666 1.007 ----- -5.631 6.601 -0.270 RESID 91 (P): ----- -1.314 -1.660 1.009 0.430 ----- RESID 92 (V): -4.804 -0.124 0.061 0.127 -0.084 -0.834 RESID 93 (L): 2.709 0.077 1.973 -0.188 1.996 -1.044 RESID 94 (C): -1.790 -0.333 1.814 2.364 -0.816 0.250 RESID 95 (E): 1.986 -0.633 3.086 1.565 -0.450 0.387 RESID 96 (D): 2.129 -0.155 0.596 1.587 -0.240 0.491 RESID 97 (H): 0.541 -0.212 -0.503 1.523 -2.775 -0.104 RESID 98 (S): 0.233 -0.075 0.564 0.028 -0.436 -0.372 RESID 99 (V): 0.387 -0.335 -0.187 -0.182 -0.002 0.571 RESID 100 (P): ----- -0.256 -1.831 0.133 2.188 ----- RESID 101 (Y): -10.471 1.069 -2.739 -2.181 1.265 -1.797 RESID 102 (I): -12.174 0.477 -1.179 -3.306 1.257 -0.509 RESID 103 (F): -0.841 0.515 2.089 1.371 -0.886 0.621 RESID 104 (I): -1.253 -1.737 1.431 -0.337 -1.768 -0.286 RESID 105 (P): ----- -0.713 1.342 1.745 5.649 ----- RESID 106 (S): -4.658 -0.335 0.632 2.051 -1.413 -0.082 RESID 107 (K): -5.461 0.308 ----- -1.236 -1.518 -0.465 RESID 108 (Q): 6.679 -0.039 ----- -0.208 0.603 -0.178 RESID 109 (D): 0.539 -0.061 -0.065 ----- ----- 0.195 RESID 110 (L): 0.108 -0.042 -0.712 -1.719 -0.110 -0.649 RESID 111 (G): 0.363 ----- 0.485 0.847 ----- -0.314 RESID 112 (A): -0.372 0.057 0.515 -0.524 -0.012 -0.018 RESID 113 (A): 1.770 -0.135 -1.995 0.110 -0.043 -0.077 RESID 114 (G): -2.039 ----- ----- -0.650 ----- -0.495 RESID 115 (A): ----- -0.333 -0.758 1.130 0.282 ----- RESID 116 (T): -1.602 0.729 ----- -7.759 -3.945 -0.453 RESID 119 (P): ----- -0.390 ----- ----- -0.033 ----- RESID 120 (T): 0.522 ----- 0.602 ----- 0.830 -0.264 RESID 121 (S): -3.990 0.007 -1.362 -0.201 1.124 -1.357 RESID 122 (V): 0.415 0.125 -1.935 -1.052 -0.837 -0.244 RESID 123 (V): -4.273 0.586 -0.516 -2.248 0.208 0.058 RESID 124 (F): -5.166 0.350 -0.280 -2.925 1.717 -0.198 RESID 125 (I): -0.118 -0.033 -1.637 1.773 1.752 0.210 RESID 126 (V): 7.280 -0.392 -0.224 0.047 -0.659 -0.480 RESID 127 (P): ----- -0.505 0.296 -0.040 -0.028 ----- RESID 128 (G): 0.700 ----- ----- 0.887 ----- -0.573 RESID 129 (S): -0.367 -0.427 6.560 1.757 ----- 0.137 RESID 130 (N): -0.188 -0.536 1.354 2.385 3.870 -0.642 RESID 131 (K): -0.643 -0.107 1.100 0.535 -2.488 -0.450 RESID 132 (K): 1.192 ----- 0.022 1.574 -1.321 0.493 RESID 133 (K): ----- -0.089 -0.295 0.278 0.268 ----- RESID 134 (D): 1.277 -0.087 0.123 -0.088 -0.313 0.700 RESID 135 (G): 0.210 ----- 1.837 0.885 ----- 0.736 RESID 136 (K): -0.728 -0.125 0.090 0.904 0.885 0.134 RESID 137 (N): -1.102 0.036 0.823 -0.112 -0.551 -0.091 RESID 138 (K): 1.957 0.098 ----- -0.406 0.294 0.351 RESID 139 (E): 1.543 ----- ----- -2.103 1.200 -0.272 RESID 141 (E): 2.519 0.138 ----- 4.930 2.851 -0.101 RESID 142 (Y): -3.155 0.832 -2.868 -2.611 1.746 -1.139 RESID 143 (K): 3.948 -0.415 -1.165 0.103 -0.037 -1.014 RESID 144 (E): -0.790 -0.023 0.338 0.932 0.031 0.460 RESID 145 (S): 0.405 0.147 -0.250 -0.525 0.101 -0.065 RESID 146 (F): -0.092 -0.163 -0.929 2.130 1.052 0.091 RESID 147 (N): 0.388 0.068 0.875 -0.520 -0.479 -0.028 RESID 148 (E): -0.743 -0.023 0.719 0.791 0.663 -0.037 RESID 149 (V): 3.133 -0.094 -0.586 0.636 -0.555 -0.026 RESID 150 (V): -1.126 -0.317 -0.676 1.905 0.981 0.020 RESID 151 (K): -0.695 0.066 0.911 0.738 0.529 -0.295 RESID 152 (E): 0.199 -0.001 0.899 0.734 0.063 -0.494 RESID 153 (V): 1.461 -0.242 0.787 3.009 0.411 0.769 RESID 154 (Q): -0.099 -0.138 1.886 1.773 -0.924 1.135 RESID 155 (A): -2.039 -0.722 3.081 1.639 -0.990 -0.313 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 108 Average Difference: 0.439 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 121 Average Difference: 0.028 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.487 ppm Count: 103 Average Difference: -0.202 +/- 1.481 ppm DATA CS_STAT_INFO CA RMS: 1.672 ppm Count: 113 Average Difference: -0.355 +/- 1.642 ppm DATA CS_STAT_INFO CB RMS: 1.552 ppm Count: 106 Average Difference: -0.367 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 108 Average Difference: 0.098 +/- 0.537 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.358 1.578 RESID 37 (K): HA 4.053 4.053 4.139 -0.086 RESID 37 (K): C 172.929 172.929 177.712 -4.783 RESID 37 (K): CA 60.975 60.975 58.823 2.152 RESID 37 (K): CB 32.607 32.607 32.070 0.537 RESID 37 (K): H 7.564 7.564 8.461 -0.897 RESID 38 (K): N 118.300 118.300 118.270 0.030 RESID 38 (K): HA 4.045 4.045 4.017 0.028 RESID 38 (K): C 179.361 179.361 178.288 1.073 RESID 38 (K): CA 59.930 59.930 58.786 1.144 RESID 38 (K): CB 32.885 32.885 31.691 1.194 RESID 38 (K): H 8.234 8.234 8.134 0.100 RESID 39 (L): N 122.081 122.081 121.398 0.683 RESID 39 (L): HA 4.135 4.135 3.914 0.221 RESID 39 (L): C 178.433 178.433 178.238 0.195 RESID 39 (L): CA 57.726 57.726 59.083 -1.357 RESID 39 (L): CB 40.588 40.588 41.718 -1.130 RESID 39 (L): H 7.856 7.856 8.314 -0.458 RESID 40 (N): N 118.758 118.758 115.577 3.181 RESID 40 (N): HA 3.994 3.994 4.301 -0.307 RESID 40 (N): C 176.246 176.246 177.429 -1.183 RESID 40 (N): CA 57.843 57.843 56.514 1.329 RESID 40 (N): CB 40.430 40.430 38.182 2.248 RESID 40 (N): H 9.241 9.241 8.251 0.990 RESID 41 (K): N 115.665 115.665 120.595 -4.930 RESID 41 (K): HA 3.929 3.929 3.979 -0.050 RESID 41 (K): C 179.318 179.318 179.092 0.226 RESID 41 (K): CA 60.130 60.130 59.573 0.557 RESID 41 (K): CB 32.580 32.580 32.236 0.344 RESID 41 (K): H 7.239 7.239 7.554 -0.315 RESID 42 (K): N 119.038 119.038 120.120 -1.082 RESID 42 (K): HA 4.037 4.037 4.004 0.033 RESID 42 (K): C 180.428 180.428 179.209 1.219 RESID 42 (K): CA 60.178 60.178 59.645 0.533 RESID 42 (K): CB 33.670 33.670 32.536 1.134 RESID 42 (K): H 7.358 7.358 7.879 -0.521 RESID 43 (V): N 122.489 122.489 119.515 2.974 RESID 43 (V): HA 3.263 3.263 3.761 -0.498 RESID 43 (V): C 177.823 177.823 178.047 -0.224 RESID 43 (V): CA 67.836 67.836 67.074 0.762 RESID 43 (V): CB 31.523 31.523 31.887 -0.364 RESID 43 (V): H 9.167 9.167 8.356 0.811 RESID 44 (L): N 119.740 119.740 118.760 0.980 RESID 44 (L): HA 3.964 3.964 4.035 -0.071 RESID 44 (L): C 179.700 179.700 178.656 1.044 RESID 44 (L): CA 58.742 58.742 58.575 0.167 RESID 44 (L): CB 41.239 41.239 41.068 0.171 RESID 44 (L): H 8.437 8.437 8.306 0.131 RESID 45 (K): N 119.832 119.832 119.423 0.409 RESID 45 (K): HA 4.013 4.013 4.074 -0.061 RESID 45 (K): C 178.847 178.847 179.119 -0.272 RESID 45 (K): CA 60.146 60.146 59.738 0.408 RESID 45 (K): CB 32.583 32.583 32.090 0.493 RESID 45 (K): H 7.857 7.857 8.251 -0.394 RESID 46 (T): N 116.695 116.695 117.461 -0.766 RESID 46 (T): HA 4.327 4.327 4.051 0.276 RESID 46 (T): C 176.211 176.211 176.677 -0.466 RESID 46 (T): CA 68.237 68.237 66.945 1.292 RESID 46 (T): CB 68.312 68.312 68.796 -0.484 RESID 46 (T): H 7.796 7.796 8.110 -0.314 RESID 47 (V): N 122.013 122.013 122.088 -0.075 RESID 47 (V): HA 3.235 3.235 3.670 -0.435 RESID 47 (V): C 177.909 177.909 177.098 0.811 RESID 47 (V): CA 67.838 67.838 65.734 2.104 RESID 47 (V): CB 31.706 31.706 31.374 0.332 RESID 47 (V): H 8.762 8.762 8.199 0.563 RESID 48 (K): N 118.035 118.035 119.439 -1.404 RESID 48 (K): HA 3.828 3.828 3.988 -0.160 RESID 48 (K): CA 59.960 59.960 59.380 0.580 RESID 48 (K): CB 32.837 32.837 31.994 0.844 RESID 48 (K): H 7.492 7.492 7.946 -0.454 RESID 49 (K): N 120.565 120.565 117.969 2.596 RESID 49 (K): HA 3.952 3.952 4.073 -0.121 RESID 49 (K): C 179.608 179.608 179.261 0.347 RESID 49 (K): CA 59.950 59.950 58.734 1.216 RESID 49 (K): CB 33.723 33.723 32.434 1.289 RESID 49 (K): H 7.498 7.498 7.899 -0.401 RESID 50 (A): N 122.192 122.192 121.624 0.568 RESID 50 (A): HA 3.467 3.467 3.789 -0.322 RESID 50 (A): C 179.970 179.970 178.871 1.099 RESID 50 (A): CA 54.950 54.950 54.290 0.660 RESID 50 (A): CB 19.270 19.270 17.723 1.547 RESID 50 (A): H 8.529 8.529 7.961 0.568 RESID 51 (S): N 116.624 116.624 113.671 2.953 RESID 51 (S): HA 4.696 4.696 4.119 0.577 RESID 51 (S): C 178.705 178.705 176.002 2.703 RESID 51 (S): CA 62.206 62.206 61.090 1.115 RESID 51 (S): CB 62.918 62.918 62.830 0.088 RESID 51 (S): H 8.542 8.542 8.118 0.424 RESID 52 (K): N 124.866 124.866 120.294 4.572 RESID 52 (K): HA 4.051 4.051 4.211 -0.160 RESID 52 (K): C 177.563 177.563 177.038 0.525 RESID 52 (K): CA 59.290 59.290 57.607 1.683 RESID 52 (K): CB 32.104 32.104 32.757 -0.653 RESID 52 (K): H 7.553 7.553 7.360 0.193 RESID 53 (A): N 118.801 118.801 120.090 -1.289 RESID 53 (A): HA 4.280 4.280 4.421 -0.141 RESID 53 (A): C 175.253 175.253 176.167 -0.914 RESID 53 (A): CA 52.222 52.222 50.870 1.351 RESID 53 (A): CB 19.566 19.566 18.868 0.698 RESID 53 (A): H 7.092 7.092 7.509 -0.417 RESID 54 (K): N 112.119 112.119 116.222 -4.103 RESID 54 (K): HA 4.027 4.027 3.963 0.064 RESID 54 (K): C 177.191 177.191 175.781 1.410 RESID 54 (K): CA 57.435 57.435 57.463 -0.028 RESID 54 (K): CB 28.420 28.420 30.502 -2.082 RESID 54 (K): H 7.644 7.644 7.590 0.054 RESID 55 (N): N 116.236 116.236 114.284 1.952 RESID 55 (N): HA 5.090 5.090 4.801 0.289 RESID 55 (N): C 173.176 173.176 174.556 -1.380 RESID 55 (N): CA 51.617 51.617 53.615 -1.998 RESID 55 (N): CB 40.642 40.642 39.828 0.814 RESID 55 (N): H 8.099 8.099 7.893 0.206 RESID 56 (V): N 115.268 115.268 114.367 0.901 RESID 56 (V): HA 4.864 4.864 4.393 0.471 RESID 56 (V): C 175.526 175.526 174.930 0.596 RESID 56 (V): CA 61.314 61.314 60.367 0.947 RESID 56 (V): CB 35.532 35.532 33.564 1.968 RESID 56 (V): H 7.621 7.621 7.397 0.224 RESID 57 (K): N 126.903 126.903 127.525 -0.622 RESID 57 (K): HA 4.682 4.682 4.705 -0.023 RESID 57 (K): C 175.564 175.564 175.158 0.406 RESID 57 (K): CA 54.694 54.694 54.361 0.333 RESID 57 (K): CB 33.975 33.975 34.966 -0.991 RESID 57 (K): H 9.006 9.006 8.606 0.400 RESID 58 (R): N 122.053 122.053 123.050 -0.997 RESID 58 (R): HA 4.850 4.850 4.829 0.021 RESID 58 (R): C 176.136 176.136 175.975 0.161 RESID 58 (R): CA 56.100 56.100 55.128 0.972 RESID 58 (R): CB 33.752 33.752 31.471 2.281 RESID 58 (R): H 8.994 8.994 8.710 0.284 RESID 59 (G): N 110.836 110.836 112.666 -1.830 RESID 59 (G): C 173.053 173.053 173.304 -0.251 RESID 59 (G): CA 45.028 45.028 44.806 0.222 RESID 59 (G): H 8.205 8.205 8.479 -0.274 RESID 60 (V): N 119.573 119.573 120.776 -1.203 RESID 60 (V): HA 4.117 4.117 3.711 0.406 RESID 60 (V): C 176.366 176.366 177.011 -0.645 RESID 60 (V): CA 67.542 67.542 65.851 1.691 RESID 60 (V): CB 32.147 32.147 32.394 -0.247 RESID 60 (V): H 8.219 8.219 8.545 -0.326 RESID 61 (K): N 117.987 117.987 119.552 -1.565 RESID 61 (K): HA 3.896 3.896 3.995 -0.099 RESID 61 (K): C 180.230 180.230 177.836 2.394 RESID 61 (K): CA 60.492 60.492 60.093 0.399 RESID 61 (K): CB 32.356 32.356 31.827 0.529 RESID 61 (K): H 8.112 8.112 8.435 -0.323 RESID 62 (E): N 117.610 117.610 118.883 -1.273 RESID 62 (E): HA 3.937 3.937 4.032 -0.095 RESID 62 (E): C 180.103 180.103 178.927 1.176 RESID 62 (E): CA 59.119 59.119 59.055 0.064 RESID 62 (E): CB 30.052 30.052 28.423 1.629 RESID 62 (E): H 8.493 8.493 8.423 0.070 RESID 63 (V): N 120.585 120.585 120.765 -0.180 RESID 63 (V): HA 3.478 3.478 3.871 -0.393 RESID 63 (V): C 176.970 176.970 178.018 -1.048 RESID 63 (V): CA 68.197 68.197 66.862 1.335 RESID 63 (V): CB 31.632 31.632 31.783 -0.151 RESID 63 (V): H 8.241 8.241 7.706 0.535 RESID 64 (V): N 118.622 118.622 119.617 -0.995 RESID 64 (V): HA 3.333 3.333 3.613 -0.280 RESID 64 (V): C 177.709 177.709 178.312 -0.603 RESID 64 (V): CA 67.751 67.751 67.009 0.742 RESID 64 (V): CB 31.553 31.553 31.241 0.312 RESID 64 (V): H 8.510 8.510 8.127 0.383 RESID 65 (K): N 118.138 118.138 119.086 -0.948 RESID 65 (K): HA 3.855 3.855 3.987 -0.132 RESID 65 (K): C 178.693 178.693 178.758 -0.065 RESID 65 (K): CA 59.986 59.986 59.205 0.781 RESID 65 (K): CB 32.800 32.800 31.781 1.019 RESID 65 (K): H 7.533 7.533 8.237 -0.704 RESID 66 (A): N 120.585 120.585 121.529 -0.944 RESID 66 (A): HA 4.049 4.049 4.080 -0.031 RESID 66 (A): C 179.745 179.745 178.982 0.763 RESID 66 (A): CA 55.288 55.288 54.468 0.820 RESID 66 (A): CB 19.207 19.207 18.094 1.113 RESID 66 (A): H 7.489 7.489 7.973 -0.484 RESID 67 (L): N 119.402 119.402 115.137 4.265 RESID 67 (L): HA 3.976 3.976 4.165 -0.189 RESID 67 (L): C 180.917 180.917 178.469 2.448 RESID 67 (L): CA 58.115 58.115 56.956 1.159 RESID 67 (L): CB 42.554 42.554 41.835 0.719 RESID 67 (L): H 8.332 8.332 7.448 0.884 RESID 68 (R): N 116.408 116.408 119.733 -3.325 RESID 68 (R): HA 3.787 3.787 4.129 -0.342 RESID 68 (R): C 178.472 178.472 177.940 0.532 RESID 68 (R): CA 59.581 59.581 58.362 1.219 RESID 68 (R): CB 29.946 29.946 30.491 -0.545 RESID 68 (R): H 8.147 8.147 8.010 0.137 RESID 69 (K): N 117.866 117.866 117.600 0.266 RESID 69 (K): HA 4.232 4.232 4.209 0.023 RESID 69 (K): C 177.005 177.005 177.156 -0.151 RESID 69 (K): CA 56.788 56.788 57.034 -0.246 RESID 69 (K): CB 33.008 33.008 32.451 0.557 RESID 69 (K): H 7.606 7.606 8.152 -0.546 RESID 70 (G): N 106.799 106.799 104.401 2.398 RESID 70 (G): C 175.547 175.547 174.761 0.786 RESID 70 (G): CA 45.969 45.969 45.132 0.837 RESID 70 (G): H 7.678 7.678 7.714 -0.036 RESID 71 (E): N 119.492 119.492 122.359 -2.867 RESID 71 (E): HA 4.199 4.199 4.372 -0.172 RESID 71 (E): C 175.625 175.625 175.604 0.021 RESID 71 (E): CA 57.696 57.696 54.863 2.833 RESID 71 (E): CB 29.620 29.620 27.482 2.138 RESID 71 (E): H 7.686 7.686 8.514 -0.828 RESID 72 (K): N 118.433 118.433 120.468 -2.035 RESID 72 (K): HA 4.863 4.863 4.432 0.431 RESID 72 (K): C 175.983 175.983 176.301 -0.318 RESID 72 (K): CA 54.299 54.299 54.327 -0.028 RESID 72 (K): CB 35.140 35.140 33.783 1.357 RESID 72 (K): H 8.202 8.202 7.810 0.392 RESID 73 (G): N 104.719 104.719 107.517 -2.798 RESID 73 (G): C 172.071 172.071 173.198 -1.127 RESID 73 (G): CA 46.798 46.798 45.902 0.896 RESID 73 (G): H 7.214 7.214 8.889 -1.675 RESID 74 (L): N 125.471 125.471 123.115 2.356 RESID 74 (L): HA 4.992 4.992 4.956 0.036 RESID 74 (L): C 174.651 174.651 174.659 -0.008 RESID 74 (L): CA 54.686 54.686 55.031 -0.345 RESID 74 (L): CB 47.360 47.360 45.946 1.414 RESID 74 (L): H 8.930 8.930 8.125 0.805 RESID 75 (V): N 130.975 130.975 128.135 2.840 RESID 75 (V): HA 4.649 4.649 3.767 0.882 RESID 75 (V): C 173.868 173.868 175.231 -1.363 RESID 75 (V): CA 62.513 62.513 62.136 0.377 RESID 75 (V): CB 32.856 32.856 30.939 1.917 RESID 75 (V): H 8.549 8.549 9.001 -0.452 RESID 76 (V): N 127.452 127.452 129.077 -1.625 RESID 76 (V): HA 4.645 4.645 4.352 0.293 RESID 76 (V): C 173.931 173.931 175.203 -1.272 RESID 76 (V): CA 61.015 61.015 61.420 -0.405 RESID 76 (V): CB 33.844 33.844 30.727 3.117 RESID 76 (V): H 8.754 8.754 9.071 -0.317 RESID 77 (I): N 126.301 126.301 127.730 -1.429 RESID 77 (I): HA 4.455 4.455 5.175 -0.720 RESID 77 (I): C 174.965 174.965 174.657 0.308 RESID 77 (I): CA 59.842 59.842 57.717 2.126 RESID 77 (I): CB 40.257 40.257 40.967 -0.710 RESID 77 (I): H 8.530 8.530 8.637 -0.107 RESID 78 (A): N 128.716 128.716 127.383 1.333 RESID 78 (A): HA 4.469 4.469 4.784 -0.315 RESID 78 (A): C 177.979 177.979 178.588 -0.609 RESID 78 (A): CA 52.398 52.398 50.340 2.058 RESID 78 (A): CB 19.600 19.600 19.251 0.349 RESID 78 (A): H 8.538 8.538 8.247 0.291 RESID 79 (G): N 104.343 104.343 110.593 -6.250 RESID 79 (G): C 173.472 173.472 174.237 -0.765 RESID 79 (G): CA 46.239 46.239 46.690 -0.451 RESID 79 (G): H 9.090 9.090 8.440 0.650 RESID 80 (D): N 118.154 118.154 119.174 -1.020 RESID 80 (D): HA 4.855 4.855 4.658 0.197 RESID 80 (D): C 176.500 176.500 175.515 0.985 RESID 80 (D): CA 52.804 52.804 53.932 -1.128 RESID 80 (D): CB 39.410 39.410 41.931 -2.521 RESID 80 (D): H 8.603 8.603 8.384 0.219 RESID 81 (I): N 118.477 118.477 121.152 -2.675 RESID 81 (I): HA 4.073 4.073 4.342 -0.269 RESID 81 (I): C 173.822 173.822 173.551 0.271 RESID 81 (I): CA 59.882 59.882 60.975 -1.093 RESID 81 (I): CB 39.136 39.136 40.172 -1.036 RESID 81 (I): H 6.846 6.846 7.409 -0.563 RESID 82 (S): N 117.552 117.552 120.657 -3.105 RESID 82 (S): HA 4.628 4.628 4.813 -0.185 RESID 82 (S): C 176.920 176.920 172.267 4.653 RESID 82 (S): CA 55.444 55.444 56.024 -0.580 RESID 82 (S): CB 65.268 65.268 64.878 0.390 RESID 82 (S): H 7.774 7.774 8.269 -0.495 RESID 83 (P): HA 4.259 4.259 4.559 -0.300 RESID 83 (P): CA 62.312 62.312 62.643 -0.331 RESID 83 (P): CB 30.564 30.564 32.249 -1.685 RESID 84 (A): N 122.207 122.207 120.252 1.955 RESID 84 (A): HA 3.978 3.978 4.328 -0.350 RESID 84 (A): C 178.699 178.699 177.676 1.023 RESID 84 (A): CA 54.704 54.704 53.383 1.321 RESID 84 (A): CB 19.393 19.393 18.612 0.781 RESID 84 (A): H 8.091 8.091 8.400 -0.309 RESID 85 (D): N 113.440 113.440 120.049 -6.609 RESID 85 (D): HA 4.338 4.338 4.575 -0.237 RESID 85 (D): C 177.723 177.723 178.323 -0.600 RESID 85 (D): CA 56.203 56.203 55.501 0.702 RESID 85 (D): CB 40.562 40.562 40.673 -0.111 RESID 85 (D): H 8.148 8.148 8.240 -0.092 RESID 86 (V): N 116.604 116.604 120.934 -4.330 RESID 86 (V): HA 3.925 3.925 3.862 0.063 RESID 86 (V): C 176.966 176.966 176.821 0.145 RESID 86 (V): CA 65.241 65.241 65.932 -0.691 RESID 86 (V): CB 32.467 32.467 31.672 0.795 RESID 86 (V): H 7.538 7.538 8.150 -0.612 RESID 87 (I): N 108.211 108.211 114.214 -6.003 RESID 87 (I): HA 4.565 4.565 3.899 0.666 RESID 87 (I): C 178.116 178.116 176.843 1.273 RESID 87 (I): CA 60.165 60.165 63.722 -3.558 RESID 87 (I): CB 41.048 41.048 37.346 3.702 RESID 87 (I): H 7.283 7.283 7.832 -0.549 RESID 88 (S): N 116.088 116.088 115.118 0.970 RESID 88 (S): HA 4.538 4.538 4.400 0.138 RESID 88 (S): CA 61.852 61.852 59.323 2.529 RESID 88 (S): CB 62.604 62.604 64.059 -1.455 RESID 88 (S): H 7.845 7.845 7.964 -0.119 RESID 89 (H): N 121.004 121.004 122.119 -1.115 RESID 89 (H): HA 4.590 4.590 4.550 0.040 RESID 89 (H): C 176.530 176.530 176.813 -0.283 RESID 89 (H): CA 56.554 56.554 59.020 -2.466 RESID 89 (H): CB 33.261 33.261 30.865 2.396 RESID 89 (H): H 8.450 8.450 8.299 0.151 RESID 90 (I): N 123.909 123.909 121.697 2.212 RESID 90 (I): HA 4.583 4.583 3.552 1.031 RESID 90 (I): CA 62.230 62.230 67.701 -5.471 RESID 90 (I): CB 42.418 42.418 35.689 6.729 RESID 90 (I): H 8.142 8.142 8.362 -0.220 RESID 91 (P): HA 2.974 2.974 4.228 -1.254 RESID 91 (P): C 177.132 177.132 178.569 -1.437 RESID 91 (P): CA 66.917 66.917 65.731 1.187 RESID 91 (P): CB 31.519 31.519 30.999 0.520 RESID 92 (V): N 114.761 114.761 119.082 -4.321 RESID 92 (V): HA 3.570 3.570 3.725 -0.155 RESID 92 (V): C 177.995 177.995 178.146 -0.151 RESID 92 (V): CA 66.358 66.358 66.208 0.150 RESID 92 (V): CB 31.694 31.694 31.335 0.359 RESID 92 (V): H 6.505 6.505 7.179 -0.674 RESID 93 (L): N 120.572 120.572 118.198 2.374 RESID 93 (L): HA 4.200 4.200 4.068 0.132 RESID 93 (L): C 180.452 180.452 178.782 1.670 RESID 93 (L): CA 57.938 57.938 58.126 -0.188 RESID 93 (L): CB 43.394 43.394 40.907 2.487 RESID 93 (L): H 7.432 7.432 8.244 -0.812 RESID 94 (C): N 117.330 117.330 118.515 -1.185 RESID 94 (C): HA 3.827 3.827 4.225 -0.398 RESID 94 (C): C 177.986 177.986 176.687 1.299 RESID 94 (C): CA 65.483 65.483 62.359 3.124 RESID 94 (C): CB 26.552 26.552 27.448 -0.896 RESID 94 (C): H 8.423 8.423 8.034 0.389 RESID 95 (E): N 120.766 120.766 119.682 1.084 RESID 95 (E): HA 3.512 3.512 4.159 -0.647 RESID 95 (E): C 180.736 180.736 177.275 3.461 RESID 95 (E): CA 59.909 59.909 58.494 1.415 RESID 95 (E): CB 29.108 29.108 29.457 -0.349 RESID 95 (E): H 8.237 8.237 7.836 0.401 RESID 96 (D): N 120.591 120.591 118.719 1.872 RESID 96 (D): HA 4.311 4.311 4.492 -0.181 RESID 96 (D): C 178.004 178.004 177.344 0.660 RESID 96 (D): CA 57.549 57.549 56.116 1.433 RESID 96 (D): CB 41.083 41.083 41.561 -0.478 RESID 96 (D): H 8.345 8.345 7.839 0.506 RESID 97 (H): N 115.844 115.844 115.733 0.111 RESID 97 (H): HA 4.575 4.575 4.794 -0.219 RESID 97 (H): C 173.728 173.728 174.584 -0.856 RESID 97 (H): CA 57.418 57.418 56.544 0.874 RESID 97 (H): CB 30.067 30.067 32.645 -2.578 RESID 97 (H): H 7.663 7.663 7.895 -0.232 RESID 98 (S): N 114.813 114.813 115.192 -0.379 RESID 98 (S): HA 4.097 4.097 4.171 -0.074 RESID 98 (S): C 173.789 173.789 173.602 0.187 RESID 98 (S): CA 59.255 59.255 58.895 0.360 RESID 98 (S): CB 61.602 61.602 61.663 -0.061 RESID 98 (S): H 7.861 7.861 8.220 -0.359 RESID 99 (V): N 123.227 123.227 122.742 0.485 RESID 99 (V): HA 4.157 4.157 4.512 -0.355 RESID 99 (V): C 174.345 174.345 174.857 -0.512 RESID 99 (V): CA 58.923 58.923 60.027 -1.104 RESID 99 (V): CB 35.133 35.133 33.864 1.269 RESID 99 (V): H 8.603 8.603 7.845 0.758 RESID 100 (P): HA 4.260 4.260 4.473 -0.213 RESID 100 (P): C 173.335 173.335 175.204 -1.869 RESID 100 (P): CA 63.165 63.165 63.019 0.146 RESID 100 (P): CB 32.083 32.083 29.716 2.367 RESID 101 (Y): N 114.840 114.840 124.363 -9.523 RESID 101 (Y): HA 5.900 5.900 4.753 1.147 RESID 101 (Y): C 170.503 170.503 173.529 -3.026 RESID 101 (Y): CA 53.986 53.986 56.071 -2.085 RESID 101 (Y): CB 41.998 41.998 40.808 1.190 RESID 101 (Y): H 6.219 6.219 7.964 -1.745 RESID 102 (I): N 112.118 112.118 125.226 -13.108 RESID 102 (I): HA 4.488 4.488 4.040 0.448 RESID 102 (I): C 171.963 171.963 173.146 -1.183 RESID 102 (I): CA 55.343 55.343 58.642 -3.299 RESID 102 (I): CB 43.317 43.317 41.859 1.458 RESID 102 (I): H 7.954 7.954 8.535 -0.581 RESID 103 (F): N 122.272 122.272 125.406 -3.134 RESID 103 (F): HA 5.945 5.945 4.912 1.033 RESID 103 (F): C 176.374 176.374 174.786 1.588 RESID 103 (F): CA 56.520 56.520 55.850 0.670 RESID 103 (F): CB 40.518 40.518 41.466 -0.948 RESID 103 (F): H 8.087 8.087 8.317 -0.230 RESID 104 (I): N 114.672 114.672 121.402 -6.730 RESID 104 (I): HA 2.991 2.991 4.620 -1.629 RESID 104 (I): C 175.387 175.387 173.935 1.452 RESID 104 (I): CA 57.903 57.903 57.976 -0.073 RESID 104 (I): CB 38.207 38.207 39.825 -1.618 RESID 104 (I): H 8.847 8.847 8.572 0.275 RESID 105 (P): HA 3.918 3.918 4.573 -0.655 RESID 105 (P): C 177.442 177.442 176.209 1.233 RESID 105 (P): CA 64.823 64.823 63.134 1.689 RESID 105 (P): CB 35.906 35.906 30.486 5.420 RESID 106 (S): N 113.113 113.113 116.907 -3.794 RESID 106 (S): HA 4.261 4.261 4.598 -0.338 RESID 106 (S): C 175.111 175.111 174.875 0.236 RESID 106 (S): CA 60.111 60.111 57.514 2.597 RESID 106 (S): CB 63.687 63.687 64.256 -0.569 RESID 106 (S): H 7.904 7.904 8.127 -0.223 RESID 107 (K): N 119.830 119.830 128.460 -8.630 RESID 107 (K): HA 4.187 4.187 3.881 0.306 RESID 107 (K): CA 58.783 58.783 60.627 -1.844 RESID 107 (K): CB 30.951 30.951 32.500 -1.549 RESID 107 (K): H 8.314 8.314 8.843 -0.529 RESID 108 (Q): N 123.860 123.860 118.383 5.477 RESID 108 (Q): HA 4.001 4.001 4.008 -0.007 RESID 108 (Q): CA 58.831 58.831 59.280 -0.449 RESID 108 (Q): CB 28.451 28.451 27.939 0.512 RESID 108 (Q): H 8.510 8.510 8.672 -0.162 RESID 109 (D): N 121.145 121.145 120.206 0.939 RESID 109 (D): HA 4.389 4.389 4.382 0.007 RESID 109 (D): C 178.552 178.552 178.820 -0.268 RESID 109 (D): H 7.966 7.966 7.629 0.337 RESID 110 (L): N 121.098 121.098 120.428 0.670 RESID 110 (L): HA 3.955 3.955 3.962 -0.007 RESID 110 (L): C 178.953 178.953 179.543 -0.590 RESID 110 (L): CA 56.538 56.538 58.034 -1.496 RESID 110 (L): CB 40.845 40.845 41.016 -0.171 RESID 110 (L): H 7.932 7.932 8.154 -0.222 RESID 111 (G): N 105.659 105.659 105.805 -0.146 RESID 111 (G): C 175.510 175.510 175.898 -0.388 RESID 111 (G): CA 47.037 47.037 46.178 0.858 RESID 111 (G): H 8.006 8.006 8.287 -0.281 RESID 112 (A): N 122.987 122.987 124.223 -1.236 RESID 112 (A): HA 4.112 4.112 4.098 0.014 RESID 112 (A): C 179.350 179.350 178.225 1.125 RESID 112 (A): CA 53.930 53.930 54.627 -0.697 RESID 112 (A): CB 18.727 18.727 18.488 0.239 RESID 112 (A): H 7.824 7.824 8.142 -0.318 RESID 113 (A): N 121.466 121.466 118.659 2.807 RESID 113 (A): HA 4.189 4.189 4.347 -0.158 RESID 113 (A): C 177.368 177.368 179.147 -1.779 RESID 113 (A): CA 53.750 53.750 53.063 0.687 RESID 113 (A): CB 19.231 19.231 19.646 -0.415 RESID 113 (A): H 7.785 7.785 7.830 -0.045 RESID 114 (G): N 104.016 104.016 107.607 -3.591 RESID 114 (G): CA 45.256 45.256 45.727 -0.471 RESID 114 (G): H 7.742 7.742 8.230 -0.488 RESID 115 (A): HA 4.100 4.100 4.470 -0.370 RESID 115 (A): C 176.526 176.526 176.754 -0.228 RESID 115 (A): CA 53.482 53.482 52.158 1.324 RESID 115 (A): CB 19.825 19.825 20.175 -0.350 RESID 116 (T): N 116.236 116.236 114.661 1.575 RESID 116 (T): HA 4.718 4.718 4.002 0.716 RESID 116 (T): CA 57.275 57.275 64.720 -7.445 RESID 116 (T): CB 64.878 64.878 68.592 -3.714 RESID 116 (T): H 8.068 8.068 8.582 -0.514 RESID 119 (P): HA 4.072 4.072 4.595 -0.523 RESID 119 (P): CB 32.154 32.154 32.440 -0.286 RESID 120 (T): N 119.680 119.680 113.504 6.176 RESID 120 (T): C 175.333 175.333 174.000 1.333 RESID 120 (T): CB 71.769 71.769 70.265 1.504 RESID 120 (T): H 8.002 8.002 7.928 0.074 RESID 121 (S): N 115.589 115.589 114.483 1.106 RESID 121 (S): HA 4.325 4.325 4.605 -0.280 RESID 121 (S): C 172.929 172.929 173.324 -0.395 RESID 121 (S): CA 59.722 59.722 58.611 1.111 RESID 121 (S): CB 64.608 64.608 64.278 0.330 RESID 121 (S): H 7.335 7.335 8.455 -1.120 RESID 122 (V): N 116.044 116.044 118.416 -2.372 RESID 122 (V): HA 5.200 5.200 4.808 0.392 RESID 122 (V): C 172.465 172.465 174.344 -1.879 RESID 122 (V): CA 59.819 59.819 60.762 -0.943 RESID 122 (V): CB 33.368 33.368 33.868 -0.500 RESID 122 (V): H 7.152 7.152 7.329 -0.177 RESID 123 (V): N 119.350 119.350 125.093 -5.743 RESID 123 (V): HA 5.091 5.091 4.877 0.214 RESID 123 (V): C 173.214 173.214 173.856 -0.642 RESID 123 (V): CA 59.219 59.219 61.257 -2.038 RESID 123 (V): CB 36.362 36.362 35.737 0.625 RESID 123 (V): H 8.851 8.851 8.687 0.164 RESID 124 (F): N 122.568 122.568 128.504 -5.936 RESID 124 (F): HA 5.613 5.613 5.257 0.356 RESID 124 (F): C 174.887 174.887 175.262 -0.375 RESID 124 (F): CA 52.961 52.961 55.794 -2.833 RESID 124 (F): CB 42.788 42.788 40.991 1.797 RESID 124 (F): H 9.051 9.051 9.602 -0.551 RESID 125 (I): N 127.707 127.707 127.768 -0.061 RESID 125 (I): HA 4.264 4.264 4.317 -0.053 RESID 125 (I): C 173.870 173.870 175.641 -1.771 RESID 125 (I): CA 61.789 61.789 60.042 1.747 RESID 125 (I): CB 39.785 39.785 37.749 2.035 RESID 125 (I): H 9.477 9.477 9.278 0.199 RESID 126 (V): N 126.579 126.579 119.705 6.874 RESID 126 (V): HA 4.566 4.566 4.913 -0.347 RESID 126 (V): C 173.829 173.829 173.915 -0.086 RESID 126 (V): CA 58.701 58.701 58.339 0.362 RESID 126 (V): CB 32.989 32.989 34.725 -1.736 RESID 126 (V): H 8.149 8.149 8.864 -0.715 RESID 127 (P): HA 4.035 4.035 4.631 -0.596 RESID 127 (P): C 177.766 177.766 177.047 0.719 RESID 127 (P): CA 63.684 63.684 62.717 0.967 RESID 127 (P): CB 32.178 32.178 32.337 -0.159 RESID 128 (G): N 108.618 108.618 112.581 -3.963 RESID 128 (G): CA 45.787 45.787 45.771 0.016 RESID 128 (G): H 7.970 7.970 8.440 -0.470 RESID 129 (S): N 113.620 113.620 111.751 1.869 RESID 129 (S): HA 4.317 4.317 4.546 -0.229 RESID 129 (S): C 180.379 180.379 173.682 6.697 RESID 129 (S): CA 58.566 58.566 57.445 1.121 RESID 129 (S): H 7.952 7.952 7.574 0.378 RESID 130 (N): N 120.775 120.775 120.651 0.124 RESID 130 (N): HA 3.964 3.964 4.617 -0.653 RESID 130 (N): C 178.664 178.664 176.105 2.559 RESID 130 (N): CA 57.689 57.689 55.231 2.458 RESID 130 (N): CB 42.288 42.288 38.422 3.866 RESID 130 (N): H 8.300 8.300 8.713 -0.413 RESID 131 (K): N 119.316 119.316 117.608 1.708 RESID 131 (K): HA 4.095 4.095 4.103 -0.008 RESID 131 (K): C 178.290 178.290 178.031 0.259 RESID 131 (K): CA 59.062 59.062 58.611 0.451 RESID 131 (K): CB 29.745 29.745 32.306 -2.561 RESID 131 (K): H 7.896 7.896 8.215 -0.319 RESID 132 (K): N 117.523 117.523 116.198 1.325 RESID 132 (K): C 176.927 176.927 178.144 -1.217 RESID 132 (K): CA 58.555 58.555 57.328 1.227 RESID 132 (K): CB 30.578 30.578 32.745 -2.167 RESID 132 (K): H 7.791 7.791 7.490 0.301 RESID 133 (K): HA 4.236 4.236 4.305 -0.069 RESID 133 (K): C 176.606 176.606 177.136 -0.530 RESID 133 (K): CA 57.225 57.225 57.213 0.012 RESID 133 (K): CB 33.151 33.151 31.665 1.486 RESID 134 (D): N 120.311 120.311 118.653 1.658 RESID 134 (D): HA 4.584 4.584 4.536 0.048 RESID 134 (D): C 176.899 176.899 176.898 0.001 RESID 134 (D): CA 54.402 54.402 54.307 0.095 RESID 134 (D): CB 41.568 41.568 41.341 0.227 RESID 134 (D): H 8.267 8.267 7.774 0.493 RESID 135 (G): N 108.751 108.751 107.804 0.947 RESID 135 (G): C 174.683 174.683 173.851 0.832 RESID 135 (G): CA 45.985 45.985 44.594 1.391 RESID 135 (G): H 8.235 8.235 7.311 0.924 RESID 136 (K): N 120.306 120.306 118.148 2.158 RESID 136 (K): HA 4.279 4.279 3.927 0.352 RESID 136 (K): C 175.145 175.145 175.204 -0.059 RESID 136 (K): CA 56.875 56.875 57.550 -0.675 RESID 136 (K): CB 32.987 32.987 31.407 1.580 RESID 136 (K): H 8.148 8.148 8.688 -0.540 RESID 137 (N): N 118.958 118.958 114.796 4.162 RESID 137 (N): HA 4.707 4.707 4.986 -0.279 RESID 137 (N): C 175.849 175.849 175.527 0.322 RESID 137 (N): CA 53.816 53.816 51.981 1.835 RESID 137 (N): CB 39.070 39.070 41.108 -2.038 RESID 137 (N): H 8.406 8.406 7.754 0.652 RESID 138 (K): N 121.782 121.782 120.190 1.592 RESID 138 (K): HA 4.255 4.255 4.112 0.143 RESID 138 (K): CA 56.641 56.641 58.923 -2.282 RESID 138 (K): CB 32.911 32.911 32.340 0.571 RESID 138 (K): H 8.316 8.316 8.736 -0.420 RESID 139 (E): N 121.053 121.053 120.158 0.895 RESID 139 (E): CA 57.449 57.449 59.416 -1.967 RESID 139 (E): CB 29.983 29.983 28.965 1.018 RESID 139 (E): H 8.459 8.459 8.585 -0.126 RESID 141 (E): N 122.191 122.191 119.237 2.954 RESID 141 (E): HA 4.268 4.268 4.031 0.237 RESID 141 (E): CA 64.025 64.025 59.036 4.989 RESID 141 (E): CB 32.117 32.117 29.126 2.991 RESID 141 (E): H 8.291 8.291 8.506 -0.215 RESID 142 (Y): N 115.802 115.802 122.275 -6.473 RESID 142 (Y): HA 4.996 4.996 3.981 1.015 RESID 142 (Y): C 175.381 175.381 177.337 -1.956 RESID 142 (Y): CA 57.581 57.581 61.676 -4.095 RESID 142 (Y): CB 39.533 39.533 38.291 1.242 RESID 142 (Y): H 7.344 7.344 9.048 -1.704 RESID 143 (K): N 123.473 123.473 118.650 4.823 RESID 143 (K): HA 3.628 3.628 3.562 0.066 RESID 143 (K): C 177.659 177.659 178.855 -1.196 RESID 143 (K): CA 59.988 59.988 59.487 0.501 RESID 143 (K): CB 32.294 32.294 31.976 0.318 RESID 143 (K): H 7.376 7.376 8.327 -0.951 RESID 144 (E): N 118.799 118.799 119.065 -0.266 RESID 144 (E): HA 4.048 4.048 4.022 0.026 RESID 144 (E): C 179.583 179.583 178.659 0.924 RESID 144 (E): CA 60.200 60.200 59.715 0.485 RESID 144 (E): CB 29.237 29.237 29.433 -0.197 RESID 144 (E): H 8.558 8.558 8.139 0.419 RESID 145 (S): N 116.121 116.121 115.539 0.582 RESID 145 (S): HA 4.319 4.319 4.165 0.154 RESID 145 (S): C 176.522 176.522 176.752 -0.230 RESID 145 (S): CA 61.990 61.990 61.783 0.207 RESID 145 (S): CB 63.293 63.293 63.133 0.160 RESID 145 (S): H 8.094 8.094 8.200 -0.106 RESID 146 (F): N 122.311 122.311 121.699 0.612 RESID 146 (F): HA 4.021 4.021 4.088 -0.067 RESID 146 (F): C 176.001 176.001 176.869 -0.868 RESID 146 (F): CA 62.504 62.504 60.026 2.478 RESID 146 (F): CB 39.861 39.861 38.564 1.297 RESID 146 (F): H 8.536 8.536 8.614 -0.078 RESID 147 (N): N 117.908 117.908 117.248 0.660 RESID 147 (N): HA 4.252 4.252 4.165 0.087 RESID 147 (N): C 178.315 178.315 177.437 0.878 RESID 147 (N): CA 56.226 56.226 56.503 -0.277 RESID 147 (N): CB 37.990 37.990 38.362 -0.372 RESID 147 (N): H 8.795 8.795 8.656 0.139 RESID 148 (E): N 119.868 119.868 119.631 0.237 RESID 148 (E): HA 4.024 4.024 4.026 -0.002 RESID 148 (E): C 179.410 179.410 178.847 0.563 RESID 148 (E): CA 59.710 59.710 59.493 0.217 RESID 148 (E): CB 30.063 30.063 29.710 0.353 RESID 148 (E): H 7.764 7.764 7.827 -0.063 RESID 149 (V): N 119.684 119.684 117.775 1.909 RESID 149 (V): HA 3.544 3.544 4.019 -0.475 RESID 149 (V): C 177.613 177.613 178.547 -0.934 RESID 149 (V): CA 66.977 66.977 65.627 1.350 RESID 149 (V): CB 30.605 30.605 31.504 -0.899 RESID 149 (V): H 7.973 7.973 8.044 -0.071 RESID 150 (V): N 119.782 119.782 120.447 -0.665 RESID 150 (V): HA 3.164 3.164 3.482 -0.318 RESID 150 (V): C 177.499 177.499 178.194 -0.695 RESID 150 (V): CA 68.301 68.301 66.392 1.909 RESID 150 (V): CB 31.483 31.483 30.301 1.182 RESID 150 (V): H 8.452 8.452 8.454 -0.002 RESID 151 (K): N 118.842 118.842 119.532 -0.690 RESID 151 (K): HA 4.024 4.024 3.935 0.089 RESID 151 (K): C 179.862 179.862 179.366 0.496 RESID 151 (K): CA 59.947 59.947 59.399 0.548 RESID 151 (K): CB 32.481 32.481 31.961 0.520 RESID 151 (K): H 7.595 7.595 7.914 -0.319 RESID 152 (E): N 120.243 120.243 120.265 -0.022 RESID 152 (E): HA 4.052 4.052 4.096 -0.044 RESID 152 (E): C 179.528 179.528 179.038 0.490 RESID 152 (E): CA 60.178 60.178 59.357 0.821 RESID 152 (E): CB 29.949 29.949 29.739 0.210 RESID 152 (E): H 7.513 7.513 7.950 -0.437 RESID 153 (V): N 120.596 120.596 119.085 1.511 RESID 153 (V): HA 3.464 3.464 3.724 -0.260 RESID 153 (V): C 177.984 177.984 177.169 0.815 RESID 153 (V): CA 68.047 68.047 65.181 2.866 RESID 153 (V): CB 32.056 32.056 31.727 0.329 RESID 153 (V): H 8.649 8.649 7.915 0.734 RESID 154 (Q): N 118.317 118.317 118.712 -0.395 RESID 154 (Q): HA 3.986 3.986 4.177 -0.191 RESID 154 (Q): C 178.984 178.984 176.972 2.012 RESID 154 (Q): CA 59.716 59.716 58.035 1.681 RESID 154 (Q): CB 28.261 28.261 29.400 -1.139 RESID 154 (Q): H 8.947 8.947 7.992 0.955 RESID 155 (A): N 120.688 120.688 121.610 -0.922 RESID 155 (A): HA 3.484 3.484 4.209 -0.725 RESID 155 (A): C 180.759 180.759 178.038 2.721 RESID 155 (A): CA 55.257 55.257 53.890 1.367 RESID 155 (A): CB 18.446 18.446 19.355 -0.909 RESID 155 (A): H 7.494 7.494 7.660 -0.166 N HA C CA CB H RESID 38 (K): 0.030 0.028 1.073 1.144 1.194 0.100 RESID 39 (L): 0.683 0.221 0.195 -1.357 -1.130 -0.458 RESID 40 (N): 3.181 -0.307 -1.183 1.329 2.248 0.990 RESID 41 (K): -4.930 -0.050 0.226 0.557 0.344 -0.315 RESID 42 (K): -1.082 0.033 1.219 0.533 1.134 -0.521 RESID 43 (V): 2.974 -0.498 -0.224 0.762 -0.364 0.811 RESID 44 (L): 0.980 -0.071 1.044 0.167 0.171 0.131 RESID 45 (K): 0.409 -0.061 -0.272 0.408 0.493 -0.394 RESID 46 (T): -0.766 0.276 -0.466 1.292 -0.484 -0.314 RESID 47 (V): -0.075 -0.435 0.811 2.104 0.332 0.563 RESID 48 (K): -1.404 -0.160 ----- 0.580 0.844 -0.454 RESID 49 (K): 2.596 -0.121 0.347 1.216 1.289 -0.401 RESID 50 (A): 0.568 -0.322 1.099 0.660 1.547 0.568 RESID 51 (S): 2.953 0.577 2.703 1.115 0.088 0.424 RESID 52 (K): 4.572 -0.160 0.525 1.683 -0.653 0.193 RESID 53 (A): -1.289 -0.141 -0.914 1.351 0.698 -0.417 RESID 54 (K): -4.103 0.064 1.410 -0.028 -2.082 0.054 RESID 55 (N): 1.952 0.289 -1.380 -1.998 0.814 0.206 RESID 56 (V): 0.901 0.471 0.596 0.947 1.968 0.224 RESID 57 (K): -0.622 -0.023 0.406 0.333 -0.991 0.400 RESID 58 (R): -0.997 0.021 0.161 0.972 2.281 0.284 RESID 59 (G): -1.830 ----- -0.251 0.222 ----- -0.274 RESID 60 (V): -1.203 0.406 -0.645 1.691 -0.247 -0.326 RESID 61 (K): -1.565 -0.099 2.394 0.399 0.529 -0.323 RESID 62 (E): -1.273 -0.095 1.176 0.064 1.629 0.070 RESID 63 (V): -0.180 -0.393 -1.048 1.335 -0.151 0.535 RESID 64 (V): -0.995 -0.280 -0.603 0.742 0.312 0.383 RESID 65 (K): -0.948 -0.132 -0.065 0.781 1.019 -0.704 RESID 66 (A): -0.944 -0.031 0.763 0.820 1.113 -0.484 RESID 67 (L): 4.265 -0.189 2.448 1.159 0.719 0.884 RESID 68 (R): -3.325 -0.342 0.532 1.219 -0.545 0.137 RESID 69 (K): 0.266 0.023 -0.151 -0.246 0.557 -0.546 RESID 70 (G): 2.398 ----- 0.786 0.837 ----- -0.036 RESID 71 (E): -2.867 -0.172 0.021 2.833 2.138 -0.828 RESID 72 (K): -2.035 0.431 -0.318 -0.028 1.357 0.392 RESID 73 (G): -2.798 ----- -1.127 0.896 ----- -1.675 RESID 74 (L): 2.356 0.036 -0.008 -0.345 1.414 0.805 RESID 75 (V): 2.840 0.882 -1.363 0.377 1.917 -0.452 RESID 76 (V): -1.625 0.293 -1.272 -0.405 3.117 -0.317 RESID 77 (I): -1.429 -0.720 0.308 2.126 -0.710 -0.107 RESID 78 (A): 1.333 -0.315 -0.609 2.058 0.349 0.291 RESID 79 (G): -6.250 ----- -0.765 -0.451 ----- 0.650 RESID 80 (D): -1.020 0.197 0.985 -1.128 -2.521 0.219 RESID 81 (I): -2.675 -0.269 0.271 -1.093 -1.036 -0.563 RESID 82 (S): -3.105 -0.185 4.653 -0.580 0.390 -0.495 RESID 83 (P): ----- -0.300 ----- -0.331 -1.685 ----- RESID 84 (A): 1.955 -0.350 1.023 1.321 0.781 -0.309 RESID 85 (D): -6.609 -0.237 -0.600 0.702 -0.111 -0.092 RESID 86 (V): -4.330 0.063 0.145 -0.691 0.795 -0.612 RESID 87 (I): -6.003 0.666 1.273 -3.558 3.702 -0.549 RESID 88 (S): 0.970 0.138 ----- 2.529 -1.455 -0.119 RESID 89 (H): -1.115 0.040 -0.283 -2.466 2.396 0.151 RESID 90 (I): 2.212 1.031 ----- -5.471 6.729 -0.220 RESID 91 (P): ----- -1.254 -1.437 1.187 0.520 ----- RESID 92 (V): -4.321 -0.155 -0.151 0.150 0.359 -0.674 RESID 93 (L): 2.374 0.132 1.670 -0.188 2.487 -0.812 RESID 94 (C): -1.185 -0.398 1.299 3.124 -0.896 0.389 RESID 95 (E): 1.084 -0.647 3.461 1.415 -0.349 0.401 RESID 96 (D): 1.872 -0.181 0.660 1.433 -0.478 0.506 RESID 97 (H): 0.111 -0.219 -0.856 0.874 -2.578 -0.232 RESID 98 (S): -0.379 -0.074 0.187 0.360 -0.061 -0.359 RESID 99 (V): 0.485 -0.355 -0.512 -1.104 1.269 0.758 RESID 100 (P): ----- -0.213 -1.869 0.146 2.367 ----- RESID 101 (Y): -9.523 1.147 -3.026 -2.085 1.190 -1.745 RESID 102 (I): -13.108 0.448 -1.183 -3.299 1.458 -0.581 RESID 103 (F): -3.134 1.033 1.588 0.670 -0.948 -0.230 RESID 104 (I): -6.730 -1.629 1.452 -0.073 -1.618 0.275 RESID 105 (P): ----- -0.655 1.233 1.689 5.420 ----- RESID 106 (S): -3.794 -0.338 0.236 2.597 -0.569 -0.223 RESID 107 (K): -8.630 0.306 ----- -1.844 -1.549 -0.529 RESID 108 (Q): 5.477 -0.007 ----- -0.449 0.512 -0.162 RESID 109 (D): 0.939 0.007 -0.268 ----- ----- 0.337 RESID 110 (L): 0.670 -0.007 -0.590 -1.496 -0.171 -0.222 RESID 111 (G): -0.146 ----- -0.388 0.858 ----- -0.281 RESID 112 (A): -1.236 0.014 1.125 -0.697 0.239 -0.318 RESID 113 (A): 2.807 -0.158 -1.779 0.687 -0.415 -0.045 RESID 114 (G): -3.591 ----- ----- -0.471 ----- -0.488 RESID 115 (A): ----- -0.370 -0.228 1.324 -0.350 ----- RESID 116 (T): 1.575 0.716 ----- -7.445 -3.714 -0.514 RESID 119 (P): ----- -0.523 ----- ----- -0.286 ----- RESID 120 (T): 6.176 ----- 1.333 ----- 1.504 0.074 RESID 121 (S): 1.106 -0.280 -0.395 1.111 0.330 -1.120 RESID 122 (V): -2.372 0.392 -1.879 -0.943 -0.500 -0.177 RESID 123 (V): -5.743 0.214 -0.642 -2.038 0.625 0.164 RESID 124 (F): -5.936 0.356 -0.375 -2.833 1.797 -0.551 RESID 125 (I): -0.061 -0.053 -1.771 1.747 2.035 0.199 RESID 126 (V): 6.874 -0.347 -0.086 0.362 -1.736 -0.715 RESID 127 (P): ----- -0.596 0.719 0.967 -0.159 ----- RESID 128 (G): -3.963 ----- ----- 0.016 ----- -0.470 RESID 129 (S): 1.869 -0.229 6.697 1.121 ----- 0.378 RESID 130 (N): 0.124 -0.653 2.559 2.458 3.866 -0.413 RESID 131 (K): 1.708 -0.008 0.259 0.451 -2.561 -0.319 RESID 132 (K): 1.325 ----- -1.217 1.227 -2.167 0.301 RESID 133 (K): ----- -0.069 -0.530 0.012 1.486 ----- RESID 134 (D): 1.658 0.048 0.001 0.095 0.227 0.493 RESID 135 (G): 0.947 ----- 0.832 1.391 ----- 0.924 RESID 136 (K): 2.158 0.352 -0.059 -0.675 1.580 -0.540 RESID 137 (N): 4.162 -0.279 0.322 1.835 -2.038 0.652 RESID 138 (K): 1.592 0.143 ----- -2.282 0.571 -0.420 RESID 139 (E): 0.895 ----- ----- -1.967 1.018 -0.126 RESID 141 (E): 2.954 0.237 ----- 4.989 2.991 -0.215 RESID 142 (Y): -6.473 1.015 -1.956 -4.095 1.242 -1.704 RESID 143 (K): 4.823 0.066 -1.196 0.501 0.318 -0.951 RESID 144 (E): -0.266 0.026 0.924 0.485 -0.197 0.419 RESID 145 (S): 0.582 0.154 -0.230 0.207 0.160 -0.106 RESID 146 (F): 0.612 -0.067 -0.868 2.478 1.297 -0.078 RESID 147 (N): 0.660 0.087 0.878 -0.277 -0.372 0.139 RESID 148 (E): 0.237 -0.002 0.563 0.217 0.353 -0.063 RESID 149 (V): 1.909 -0.475 -0.934 1.350 -0.899 -0.071 RESID 150 (V): -0.665 -0.318 -0.695 1.909 1.182 -0.002 RESID 151 (K): -0.690 0.089 0.496 0.548 0.520 -0.319 RESID 152 (E): -0.022 -0.044 0.490 0.821 0.210 -0.437 RESID 153 (V): 1.511 -0.260 0.815 2.866 0.329 0.734 RESID 154 (Q): -0.395 -0.191 2.012 1.681 -1.139 0.955 RESID 155 (A): -0.922 -0.725 2.721 1.367 -0.909 -0.166 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 108 Average Difference: 0.458 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 121 Average Difference: 0.005 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.470 ppm Count: 103 Average Difference: -0.191 +/- 1.465 ppm DATA CS_STAT_INFO CA RMS: 1.730 ppm Count: 113 Average Difference: -0.316 +/- 1.708 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 106 Average Difference: -0.430 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 108 Average Difference: 0.111 +/- 0.536 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.620 1.316 RESID 37 (K): HA 4.053 4.053 4.076 -0.023 RESID 37 (K): C 172.929 172.929 177.871 -4.942 RESID 37 (K): CA 60.975 60.975 58.843 2.131 RESID 37 (K): CB 32.607 32.607 32.106 0.501 RESID 37 (K): H 7.564 7.564 8.519 -0.955 RESID 38 (K): N 118.300 118.300 118.727 -0.427 RESID 38 (K): HA 4.045 4.045 4.016 0.029 RESID 38 (K): C 179.361 179.361 178.366 0.995 RESID 38 (K): CA 59.930 59.930 58.719 1.211 RESID 38 (K): CB 32.885 32.885 31.713 1.172 RESID 38 (K): H 8.234 8.234 8.143 0.091 RESID 39 (L): N 122.081 122.081 120.919 1.162 RESID 39 (L): HA 4.135 4.135 3.832 0.303 RESID 39 (L): C 178.433 178.433 178.208 0.225 RESID 39 (L): CA 57.726 57.726 59.034 -1.308 RESID 39 (L): CB 40.588 40.588 41.587 -0.999 RESID 39 (L): H 7.856 7.856 7.921 -0.065 RESID 40 (N): N 118.758 118.758 115.605 3.153 RESID 40 (N): HA 3.994 3.994 4.191 -0.197 RESID 40 (N): C 176.246 176.246 177.217 -0.971 RESID 40 (N): CA 57.843 57.843 56.598 1.245 RESID 40 (N): CB 40.430 40.430 38.180 2.250 RESID 40 (N): H 9.241 9.241 7.802 1.439 RESID 41 (K): N 115.665 115.665 120.132 -4.467 RESID 41 (K): HA 3.929 3.929 3.843 0.086 RESID 41 (K): C 179.318 179.318 179.173 0.145 RESID 41 (K): CA 60.130 60.130 59.834 0.296 RESID 41 (K): CB 32.580 32.580 32.390 0.190 RESID 41 (K): H 7.239 7.239 7.604 -0.365 RESID 42 (K): N 119.038 119.038 119.026 0.012 RESID 42 (K): HA 4.037 4.037 3.995 0.042 RESID 42 (K): C 180.428 180.428 179.087 1.341 RESID 42 (K): CA 60.178 60.178 59.257 0.921 RESID 42 (K): CB 33.670 33.670 32.206 1.464 RESID 42 (K): H 7.358 7.358 8.007 -0.649 RESID 43 (V): N 122.489 122.489 119.448 3.041 RESID 43 (V): HA 3.263 3.263 3.837 -0.574 RESID 43 (V): C 177.823 177.823 178.678 -0.855 RESID 43 (V): CA 67.836 67.836 65.531 2.305 RESID 43 (V): CB 31.523 31.523 30.832 0.691 RESID 43 (V): H 9.167 9.167 8.338 0.829 RESID 44 (L): N 119.740 119.740 119.189 0.551 RESID 44 (L): HA 3.964 3.964 4.041 -0.077 RESID 44 (L): C 179.700 179.700 178.996 0.704 RESID 44 (L): CA 58.742 58.742 58.470 0.272 RESID 44 (L): CB 41.239 41.239 41.139 0.100 RESID 44 (L): H 8.437 8.437 8.556 -0.119 RESID 45 (K): N 119.832 119.832 119.274 0.558 RESID 45 (K): HA 4.013 4.013 4.122 -0.109 RESID 45 (K): C 178.847 178.847 179.030 -0.183 RESID 45 (K): CA 60.146 60.146 59.350 0.796 RESID 45 (K): CB 32.583 32.583 31.960 0.622 RESID 45 (K): H 7.857 7.857 8.198 -0.341 RESID 46 (T): N 116.695 116.695 117.521 -0.826 RESID 46 (T): HA 4.327 4.327 4.106 0.221 RESID 46 (T): C 176.211 176.211 176.613 -0.402 RESID 46 (T): CA 68.237 68.237 66.587 1.650 RESID 46 (T): CB 68.312 68.312 68.524 -0.212 RESID 46 (T): H 7.796 7.796 8.291 -0.495 RESID 47 (V): N 122.013 122.013 121.865 0.148 RESID 47 (V): HA 3.235 3.235 3.638 -0.403 RESID 47 (V): C 177.909 177.909 176.919 0.990 RESID 47 (V): CA 67.838 67.838 65.964 1.874 RESID 47 (V): CB 31.706 31.706 31.861 -0.155 RESID 47 (V): H 8.762 8.762 8.049 0.713 RESID 48 (K): N 118.035 118.035 118.919 -0.884 RESID 48 (K): HA 3.828 3.828 4.040 -0.212 RESID 48 (K): CA 59.960 59.960 58.317 1.643 RESID 48 (K): CB 32.837 32.837 31.891 0.946 RESID 48 (K): H 7.492 7.492 7.882 -0.390 RESID 49 (K): N 120.565 120.565 117.460 3.105 RESID 49 (K): HA 3.952 3.952 4.124 -0.172 RESID 49 (K): C 179.608 179.608 178.993 0.615 RESID 49 (K): CA 59.950 59.950 58.596 1.354 RESID 49 (K): CB 33.723 33.723 32.724 1.000 RESID 49 (K): H 7.498 7.498 7.831 -0.333 RESID 50 (A): N 122.192 122.192 121.217 0.975 RESID 50 (A): HA 3.467 3.467 3.944 -0.477 RESID 50 (A): C 179.970 179.970 179.136 0.834 RESID 50 (A): CA 54.950 54.950 53.942 1.008 RESID 50 (A): CB 19.270 19.270 17.497 1.773 RESID 50 (A): H 8.529 8.529 7.871 0.658 RESID 51 (S): N 116.624 116.624 113.698 2.926 RESID 51 (S): HA 4.696 4.696 4.090 0.606 RESID 51 (S): C 178.705 178.705 176.357 2.348 RESID 51 (S): CA 62.206 62.206 61.227 0.979 RESID 51 (S): CB 62.918 62.918 63.007 -0.089 RESID 51 (S): H 8.542 8.542 8.039 0.503 RESID 52 (K): N 124.866 124.866 119.614 5.252 RESID 52 (K): HA 4.051 4.051 4.166 -0.115 RESID 52 (K): C 177.563 177.563 176.991 0.572 RESID 52 (K): CA 59.290 59.290 57.507 1.783 RESID 52 (K): CB 32.104 32.104 32.568 -0.464 RESID 52 (K): H 7.553 7.553 7.391 0.162 RESID 53 (A): N 118.801 118.801 120.040 -1.239 RESID 53 (A): HA 4.280 4.280 4.356 -0.076 RESID 53 (A): C 175.253 175.253 177.118 -1.865 RESID 53 (A): CA 52.222 52.222 51.961 0.261 RESID 53 (A): CB 19.566 19.566 19.109 0.457 RESID 53 (A): H 7.092 7.092 7.550 -0.458 RESID 54 (K): N 112.119 112.119 116.352 -4.233 RESID 54 (K): HA 4.027 4.027 3.902 0.125 RESID 54 (K): C 177.191 177.191 175.494 1.697 RESID 54 (K): CA 57.435 57.435 56.989 0.446 RESID 54 (K): CB 28.420 28.420 30.175 -1.755 RESID 54 (K): H 7.644 7.644 7.697 -0.053 RESID 55 (N): N 116.236 116.236 116.757 -0.521 RESID 55 (N): HA 5.090 5.090 4.746 0.344 RESID 55 (N): C 173.176 173.176 174.911 -1.735 RESID 55 (N): CA 51.617 51.617 54.359 -2.742 RESID 55 (N): CB 40.642 40.642 40.281 0.361 RESID 55 (N): H 8.099 8.099 7.956 0.143 RESID 56 (V): N 115.268 115.268 119.513 -4.245 RESID 56 (V): HA 4.864 4.864 4.086 0.778 RESID 56 (V): C 175.526 175.526 174.804 0.722 RESID 56 (V): CA 61.314 61.314 62.743 -1.429 RESID 56 (V): CB 35.532 35.532 32.342 3.190 RESID 56 (V): H 7.621 7.621 7.952 -0.331 RESID 57 (K): N 126.903 126.903 129.862 -2.959 RESID 57 (K): HA 4.682 4.682 4.694 -0.012 RESID 57 (K): C 175.564 175.564 175.125 0.439 RESID 57 (K): CA 54.694 54.694 54.161 0.533 RESID 57 (K): CB 33.975 33.975 33.422 0.553 RESID 57 (K): H 9.006 9.006 8.378 0.628 RESID 58 (R): N 122.053 122.053 123.473 -1.420 RESID 58 (R): HA 4.850 4.850 4.555 0.295 RESID 58 (R): C 176.136 176.136 176.590 -0.454 RESID 58 (R): CA 56.100 56.100 55.015 1.085 RESID 58 (R): CB 33.752 33.752 31.698 2.054 RESID 58 (R): H 8.994 8.994 8.900 0.094 RESID 59 (G): N 110.836 110.836 108.743 2.093 RESID 59 (G): C 173.053 173.053 174.149 -1.096 RESID 59 (G): CA 45.028 45.028 44.391 0.637 RESID 59 (G): H 8.205 8.205 8.367 -0.162 RESID 60 (V): N 119.573 119.573 121.864 -2.291 RESID 60 (V): HA 4.117 4.117 3.841 0.276 RESID 60 (V): C 176.366 176.366 177.242 -0.876 RESID 60 (V): CA 67.542 67.542 64.999 2.543 RESID 60 (V): CB 32.147 32.147 31.863 0.283 RESID 60 (V): H 8.219 8.219 8.560 -0.341 RESID 61 (K): N 117.987 117.987 119.075 -1.088 RESID 61 (K): HA 3.896 3.896 4.106 -0.210 RESID 61 (K): C 180.230 180.230 178.652 1.578 RESID 61 (K): CA 60.492 60.492 59.669 0.823 RESID 61 (K): CB 32.356 32.356 32.116 0.240 RESID 61 (K): H 8.112 8.112 8.394 -0.282 RESID 62 (E): N 117.610 117.610 119.053 -1.443 RESID 62 (E): HA 3.937 3.937 4.140 -0.203 RESID 62 (E): C 180.103 180.103 179.263 0.840 RESID 62 (E): CA 59.119 59.119 59.230 -0.111 RESID 62 (E): CB 30.052 30.052 29.173 0.879 RESID 62 (E): H 8.493 8.493 8.137 0.356 RESID 63 (V): N 120.585 120.585 117.661 2.924 RESID 63 (V): HA 3.478 3.478 4.070 -0.592 RESID 63 (V): C 176.970 176.970 177.990 -1.020 RESID 63 (V): CA 68.197 68.197 66.687 1.510 RESID 63 (V): CB 31.632 31.632 31.354 0.278 RESID 63 (V): H 8.241 8.241 8.360 -0.119 RESID 64 (V): N 118.622 118.622 120.981 -2.359 RESID 64 (V): HA 3.333 3.333 3.782 -0.449 RESID 64 (V): C 177.709 177.709 177.923 -0.214 RESID 64 (V): CA 67.751 67.751 65.773 1.978 RESID 64 (V): CB 31.553 31.553 31.276 0.277 RESID 64 (V): H 8.510 8.510 8.147 0.363 RESID 65 (K): N 118.138 118.138 119.644 -1.506 RESID 65 (K): HA 3.855 3.855 4.026 -0.171 RESID 65 (K): C 178.693 178.693 178.681 0.012 RESID 65 (K): CA 59.986 59.986 59.772 0.214 RESID 65 (K): CB 32.800 32.800 32.266 0.534 RESID 65 (K): H 7.533 7.533 8.010 -0.477 RESID 66 (A): N 120.585 120.585 121.751 -1.166 RESID 66 (A): HA 4.049 4.049 4.120 -0.071 RESID 66 (A): C 179.745 179.745 178.843 0.902 RESID 66 (A): CA 55.288 55.288 54.517 0.771 RESID 66 (A): CB 19.207 19.207 18.384 0.823 RESID 66 (A): H 7.489 7.489 8.030 -0.541 RESID 67 (L): N 119.402 119.402 116.194 3.208 RESID 67 (L): HA 3.976 3.976 4.140 -0.164 RESID 67 (L): C 180.917 180.917 178.442 2.475 RESID 67 (L): CA 58.115 58.115 57.000 1.115 RESID 67 (L): CB 42.554 42.554 41.876 0.678 RESID 67 (L): H 8.332 8.332 7.539 0.793 RESID 68 (R): N 116.408 116.408 120.162 -3.754 RESID 68 (R): HA 3.787 3.787 4.107 -0.320 RESID 68 (R): C 178.472 178.472 177.919 0.553 RESID 68 (R): CA 59.581 59.581 58.474 1.107 RESID 68 (R): CB 29.946 29.946 30.389 -0.443 RESID 68 (R): H 8.147 8.147 7.896 0.251 RESID 69 (K): N 117.866 117.866 117.374 0.492 RESID 69 (K): HA 4.232 4.232 4.192 0.040 RESID 69 (K): C 177.005 177.005 176.962 0.043 RESID 69 (K): CA 56.788 56.788 57.135 -0.347 RESID 69 (K): CB 33.008 33.008 32.562 0.446 RESID 69 (K): H 7.606 7.606 8.044 -0.438 RESID 70 (G): N 106.799 106.799 104.485 2.314 RESID 70 (G): C 175.547 175.547 174.389 1.158 RESID 70 (G): CA 45.969 45.969 44.935 1.034 RESID 70 (G): H 7.678 7.678 7.769 -0.091 RESID 71 (E): N 119.492 119.492 122.554 -3.062 RESID 71 (E): HA 4.199 4.199 4.301 -0.102 RESID 71 (E): C 175.625 175.625 175.189 0.436 RESID 71 (E): CA 57.696 57.696 55.684 2.012 RESID 71 (E): CB 29.620 29.620 28.741 0.879 RESID 71 (E): H 7.686 7.686 8.491 -0.805 RESID 72 (K): N 118.433 118.433 121.378 -2.945 RESID 72 (K): HA 4.863 4.863 4.375 0.488 RESID 72 (K): C 175.983 175.983 176.004 -0.021 RESID 72 (K): CA 54.299 54.299 54.235 0.064 RESID 72 (K): CB 35.140 35.140 33.729 1.411 RESID 72 (K): H 8.202 8.202 7.588 0.614 RESID 73 (G): N 104.719 104.719 107.452 -2.733 RESID 73 (G): C 172.071 172.071 173.261 -1.190 RESID 73 (G): CA 46.798 46.798 45.807 0.991 RESID 73 (G): H 7.214 7.214 8.848 -1.634 RESID 74 (L): N 125.471 125.471 122.785 2.686 RESID 74 (L): HA 4.992 4.992 4.988 0.004 RESID 74 (L): C 174.651 174.651 174.739 -0.088 RESID 74 (L): CA 54.686 54.686 54.953 -0.266 RESID 74 (L): CB 47.360 47.360 46.070 1.290 RESID 74 (L): H 8.930 8.930 8.206 0.724 RESID 75 (V): N 130.975 130.975 127.853 3.122 RESID 75 (V): HA 4.649 4.649 3.917 0.732 RESID 75 (V): C 173.868 173.868 175.600 -1.732 RESID 75 (V): CA 62.513 62.513 60.554 1.959 RESID 75 (V): CB 32.856 32.856 30.238 2.619 RESID 75 (V): H 8.549 8.549 8.865 -0.316 RESID 76 (V): N 127.452 127.452 129.762 -2.310 RESID 76 (V): HA 4.645 4.645 4.270 0.375 RESID 76 (V): C 173.931 173.931 175.227 -1.296 RESID 76 (V): CA 61.015 61.015 62.967 -1.952 RESID 76 (V): CB 33.844 33.844 31.593 2.251 RESID 76 (V): H 8.754 8.754 8.454 0.300 RESID 77 (I): N 126.301 126.301 128.128 -1.827 RESID 77 (I): HA 4.455 4.455 5.211 -0.756 RESID 77 (I): C 174.965 174.965 174.972 -0.007 RESID 77 (I): CA 59.842 59.842 57.684 2.158 RESID 77 (I): CB 40.257 40.257 40.923 -0.666 RESID 77 (I): H 8.530 8.530 8.789 -0.259 RESID 78 (A): N 128.716 128.716 129.667 -0.951 RESID 78 (A): HA 4.469 4.469 4.877 -0.408 RESID 78 (A): C 177.979 177.979 179.097 -1.118 RESID 78 (A): CA 52.398 52.398 50.971 1.427 RESID 78 (A): CB 19.600 19.600 18.906 0.694 RESID 78 (A): H 8.538 8.538 8.301 0.237 RESID 79 (G): N 104.343 104.343 111.858 -7.515 RESID 79 (G): C 173.472 173.472 174.577 -1.105 RESID 79 (G): CA 46.239 46.239 47.097 -0.858 RESID 79 (G): H 9.090 9.090 8.408 0.682 RESID 80 (D): N 118.154 118.154 118.942 -0.788 RESID 80 (D): HA 4.855 4.855 4.759 0.096 RESID 80 (D): C 176.500 176.500 175.445 1.055 RESID 80 (D): CA 52.804 52.804 55.076 -2.272 RESID 80 (D): CB 39.410 39.410 42.488 -3.078 RESID 80 (D): H 8.603 8.603 8.655 -0.052 RESID 81 (I): N 118.477 118.477 119.811 -1.334 RESID 81 (I): HA 4.073 4.073 4.337 -0.264 RESID 81 (I): C 173.822 173.822 173.617 0.205 RESID 81 (I): CA 59.882 59.882 60.787 -0.905 RESID 81 (I): CB 39.136 39.136 40.895 -1.759 RESID 81 (I): H 6.846 6.846 7.502 -0.656 RESID 82 (S): N 117.552 117.552 120.787 -3.235 RESID 82 (S): HA 4.628 4.628 4.723 -0.095 RESID 82 (S): C 176.920 176.920 172.336 4.584 RESID 82 (S): CA 55.444 55.444 55.770 -0.326 RESID 82 (S): CB 65.268 65.268 65.105 0.163 RESID 82 (S): H 7.774 7.774 8.229 -0.455 RESID 83 (P): HA 4.259 4.259 4.554 -0.295 RESID 83 (P): CA 62.312 62.312 62.644 -0.332 RESID 83 (P): CB 30.564 30.564 32.128 -1.564 RESID 84 (A): N 122.207 122.207 120.513 1.694 RESID 84 (A): HA 3.978 3.978 4.271 -0.293 RESID 84 (A): C 178.699 178.699 177.862 0.837 RESID 84 (A): CA 54.704 54.704 53.371 1.333 RESID 84 (A): CB 19.393 19.393 18.821 0.572 RESID 84 (A): H 8.091 8.091 8.293 -0.202 RESID 85 (D): N 113.440 113.440 119.861 -6.421 RESID 85 (D): HA 4.338 4.338 4.571 -0.233 RESID 85 (D): C 177.723 177.723 178.246 -0.523 RESID 85 (D): CA 56.203 56.203 55.833 0.370 RESID 85 (D): CB 40.562 40.562 40.898 -0.336 RESID 85 (D): H 8.148 8.148 8.368 -0.220 RESID 86 (V): N 116.604 116.604 120.808 -4.204 RESID 86 (V): HA 3.925 3.925 3.722 0.203 RESID 86 (V): C 176.966 176.966 176.768 0.198 RESID 86 (V): CA 65.241 65.241 65.391 -0.150 RESID 86 (V): CB 32.467 32.467 31.875 0.592 RESID 86 (V): H 7.538 7.538 8.061 -0.523 RESID 87 (I): N 108.211 108.211 118.495 -10.284 RESID 87 (I): HA 4.565 4.565 3.895 0.670 RESID 87 (I): C 178.116 178.116 177.112 1.004 RESID 87 (I): CA 60.165 60.165 63.108 -2.943 RESID 87 (I): CB 41.048 41.048 36.227 4.821 RESID 87 (I): H 7.283 7.283 8.070 -0.787 RESID 88 (S): N 116.088 116.088 115.193 0.895 RESID 88 (S): HA 4.538 4.538 4.486 0.052 RESID 88 (S): CA 61.852 61.852 60.345 1.507 RESID 88 (S): CB 62.604 62.604 64.341 -1.737 RESID 88 (S): H 7.845 7.845 8.180 -0.335 RESID 89 (H): N 121.004 121.004 121.616 -0.612 RESID 89 (H): HA 4.590 4.590 4.445 0.145 RESID 89 (H): C 176.530 176.530 177.474 -0.944 RESID 89 (H): CA 56.554 56.554 59.257 -2.703 RESID 89 (H): CB 33.261 33.261 30.517 2.744 RESID 89 (H): H 8.450 8.450 8.566 -0.116 RESID 90 (I): N 123.909 123.909 121.489 2.420 RESID 90 (I): HA 4.583 4.583 3.719 0.864 RESID 90 (I): CA 62.230 62.230 66.285 -4.056 RESID 90 (I): CB 42.418 42.418 34.787 7.631 RESID 90 (I): H 8.142 8.142 8.421 -0.279 RESID 91 (P): HA 2.974 2.974 4.318 -1.344 RESID 91 (P): C 177.132 177.132 179.011 -1.879 RESID 91 (P): CA 66.917 66.917 65.692 1.226 RESID 91 (P): CB 31.519 31.519 31.306 0.213 RESID 92 (V): N 114.761 114.761 119.284 -4.523 RESID 92 (V): HA 3.570 3.570 3.682 -0.112 RESID 92 (V): C 177.995 177.995 178.136 -0.141 RESID 92 (V): CA 66.358 66.358 66.747 -0.389 RESID 92 (V): CB 31.694 31.694 31.872 -0.178 RESID 92 (V): H 6.505 6.505 7.078 -0.573 RESID 93 (L): N 120.572 120.572 118.675 1.897 RESID 93 (L): HA 4.200 4.200 4.158 0.042 RESID 93 (L): C 180.452 180.452 178.476 1.976 RESID 93 (L): CA 57.938 57.938 58.260 -0.322 RESID 93 (L): CB 43.394 43.394 41.318 2.076 RESID 93 (L): H 7.432 7.432 8.548 -1.116 RESID 94 (C): N 117.330 117.330 118.756 -1.426 RESID 94 (C): HA 3.827 3.827 4.165 -0.338 RESID 94 (C): C 177.986 177.986 176.242 1.744 RESID 94 (C): CA 65.483 65.483 63.327 2.156 RESID 94 (C): CB 26.552 26.552 27.381 -0.829 RESID 94 (C): H 8.423 8.423 8.171 0.252 RESID 95 (E): N 120.766 120.766 119.750 1.016 RESID 95 (E): HA 3.512 3.512 4.184 -0.672 RESID 95 (E): C 180.736 180.736 177.586 3.150 RESID 95 (E): CA 59.909 59.909 58.421 1.488 RESID 95 (E): CB 29.108 29.108 29.384 -0.276 RESID 95 (E): H 8.237 8.237 7.986 0.251 RESID 96 (D): N 120.591 120.591 118.322 2.269 RESID 96 (D): HA 4.311 4.311 4.548 -0.237 RESID 96 (D): C 178.004 178.004 177.227 0.777 RESID 96 (D): CA 57.549 57.549 56.140 1.409 RESID 96 (D): CB 41.083 41.083 41.299 -0.216 RESID 96 (D): H 8.345 8.345 7.908 0.437 RESID 97 (H): N 115.844 115.844 114.830 1.014 RESID 97 (H): HA 4.575 4.575 4.745 -0.170 RESID 97 (H): C 173.728 173.728 174.281 -0.553 RESID 97 (H): CA 57.418 57.418 56.151 1.267 RESID 97 (H): CB 30.067 30.067 32.847 -2.780 RESID 97 (H): H 7.663 7.663 7.919 -0.256 RESID 98 (S): N 114.813 114.813 115.163 -0.350 RESID 98 (S): HA 4.097 4.097 4.202 -0.105 RESID 98 (S): C 173.789 173.789 173.441 0.348 RESID 98 (S): CA 59.255 59.255 59.002 0.253 RESID 98 (S): CB 61.602 61.602 61.880 -0.278 RESID 98 (S): H 7.861 7.861 8.217 -0.356 RESID 99 (V): N 123.227 123.227 121.462 1.765 RESID 99 (V): HA 4.157 4.157 4.450 -0.293 RESID 99 (V): C 174.345 174.345 174.847 -0.502 RESID 99 (V): CA 58.923 58.923 59.529 -0.606 RESID 99 (V): CB 35.133 35.133 33.928 1.204 RESID 99 (V): H 8.603 8.603 8.017 0.586 RESID 100 (P): HA 4.260 4.260 4.473 -0.213 RESID 100 (P): C 173.335 173.335 175.183 -1.848 RESID 100 (P): CA 63.165 63.165 63.020 0.145 RESID 100 (P): CB 32.083 32.083 29.648 2.435 RESID 101 (Y): N 114.840 114.840 124.122 -9.282 RESID 101 (Y): HA 5.900 5.900 4.767 1.133 RESID 101 (Y): C 170.503 170.503 173.575 -3.072 RESID 101 (Y): CA 53.986 53.986 56.511 -2.525 RESID 101 (Y): CB 41.998 41.998 40.853 1.145 RESID 101 (Y): H 6.219 6.219 8.000 -1.781 RESID 102 (I): N 112.118 112.118 125.752 -13.634 RESID 102 (I): HA 4.488 4.488 4.146 0.342 RESID 102 (I): C 171.963 171.963 173.287 -1.324 RESID 102 (I): CA 55.343 55.343 58.701 -3.358 RESID 102 (I): CB 43.317 43.317 41.778 1.539 RESID 102 (I): H 7.954 7.954 8.684 -0.730 RESID 103 (F): N 122.272 122.272 124.042 -1.770 RESID 103 (F): HA 5.945 5.945 5.381 0.564 RESID 103 (F): C 176.374 176.374 174.002 2.372 RESID 103 (F): CA 56.520 56.520 54.974 1.546 RESID 103 (F): CB 40.518 40.518 41.477 -0.959 RESID 103 (F): H 8.087 8.087 7.917 0.170 RESID 104 (I): N 114.672 114.672 117.376 -2.704 RESID 104 (I): HA 2.991 2.991 4.579 -1.588 RESID 104 (I): C 175.387 175.387 173.942 1.445 RESID 104 (I): CA 57.903 57.903 58.094 -0.191 RESID 104 (I): CB 38.207 38.207 40.119 -1.912 RESID 104 (I): H 8.847 8.847 9.025 -0.178 RESID 105 (P): HA 3.918 3.918 4.642 -0.724 RESID 105 (P): C 177.442 177.442 176.001 1.441 RESID 105 (P): CA 64.823 64.823 63.113 1.710 RESID 105 (P): CB 35.906 35.906 30.499 5.407 RESID 106 (S): N 113.113 113.113 118.077 -4.964 RESID 106 (S): HA 4.261 4.261 4.634 -0.373 RESID 106 (S): C 175.111 175.111 174.310 0.801 RESID 106 (S): CA 60.111 60.111 58.310 1.801 RESID 106 (S): CB 63.687 63.687 65.224 -1.537 RESID 106 (S): H 7.904 7.904 8.225 -0.321 RESID 107 (K): N 119.830 119.830 126.881 -7.051 RESID 107 (K): HA 4.187 4.187 3.853 0.334 RESID 107 (K): CA 58.783 58.783 60.572 -1.789 RESID 107 (K): CB 30.951 30.951 32.553 -1.601 RESID 107 (K): H 8.314 8.314 8.716 -0.402 RESID 108 (Q): N 123.860 123.860 116.785 7.075 RESID 108 (Q): HA 4.001 4.001 4.075 -0.074 RESID 108 (Q): CA 58.831 58.831 59.044 -0.213 RESID 108 (Q): CB 28.451 28.451 28.029 0.422 RESID 108 (Q): H 8.510 8.510 8.273 0.237 RESID 109 (D): N 121.145 121.145 121.057 0.088 RESID 109 (D): HA 4.389 4.389 4.403 -0.014 RESID 109 (D): C 178.552 178.552 178.351 0.201 RESID 109 (D): H 7.966 7.966 7.591 0.375 RESID 110 (L): N 121.098 121.098 120.639 0.459 RESID 110 (L): HA 3.955 3.955 4.153 -0.198 RESID 110 (L): C 178.953 178.953 179.155 -0.202 RESID 110 (L): CA 56.538 56.538 57.993 -1.455 RESID 110 (L): CB 40.845 40.845 41.348 -0.503 RESID 110 (L): H 7.932 7.932 8.293 -0.361 RESID 111 (G): N 105.659 105.659 106.334 -0.675 RESID 111 (G): C 175.510 175.510 175.523 -0.013 RESID 111 (G): CA 47.037 47.037 47.035 0.002 RESID 111 (G): H 8.006 8.006 8.270 -0.264 RESID 112 (A): N 122.987 122.987 124.681 -1.694 RESID 112 (A): HA 4.112 4.112 3.960 0.152 RESID 112 (A): C 179.350 179.350 179.527 -0.177 RESID 112 (A): CA 53.930 53.930 54.821 -0.891 RESID 112 (A): CB 18.727 18.727 18.407 0.320 RESID 112 (A): H 7.824 7.824 7.733 0.091 RESID 113 (A): N 121.466 121.466 120.991 0.475 RESID 113 (A): HA 4.189 4.189 3.950 0.239 RESID 113 (A): C 177.368 177.368 179.221 -1.853 RESID 113 (A): CA 53.750 53.750 54.834 -1.084 RESID 113 (A): CB 19.231 19.231 18.725 0.506 RESID 113 (A): H 7.785 7.785 7.900 -0.115 RESID 114 (G): N 104.016 104.016 105.520 -1.504 RESID 114 (G): CA 45.256 45.256 45.488 -0.232 RESID 114 (G): H 7.742 7.742 8.105 -0.363 RESID 115 (A): HA 4.100 4.100 4.578 -0.478 RESID 115 (A): C 176.526 176.526 176.293 0.233 RESID 115 (A): CA 53.482 53.482 51.772 1.710 RESID 115 (A): CB 19.825 19.825 19.858 -0.033 RESID 116 (T): N 116.236 116.236 116.583 -0.347 RESID 116 (T): HA 4.718 4.718 3.980 0.738 RESID 116 (T): CA 57.275 57.275 65.020 -7.745 RESID 116 (T): CB 64.878 64.878 69.036 -4.158 RESID 116 (T): H 8.068 8.068 8.681 -0.613 RESID 119 (P): HA 4.072 4.072 4.477 -0.405 RESID 119 (P): CB 32.154 32.154 32.294 -0.140 RESID 120 (T): N 119.680 119.680 114.654 5.026 RESID 120 (T): C 175.333 175.333 174.079 1.254 RESID 120 (T): CB 71.769 71.769 72.401 -0.632 RESID 120 (T): H 8.002 8.002 8.141 -0.139 RESID 121 (S): N 115.589 115.589 114.732 0.857 RESID 121 (S): HA 4.325 4.325 4.641 -0.316 RESID 121 (S): C 172.929 172.929 173.787 -0.858 RESID 121 (S): CA 59.722 59.722 59.242 0.480 RESID 121 (S): CB 64.608 64.608 65.028 -0.420 RESID 121 (S): H 7.335 7.335 8.504 -1.169 RESID 122 (V): N 116.044 116.044 118.770 -2.726 RESID 122 (V): HA 5.200 5.200 4.650 0.550 RESID 122 (V): C 172.465 172.465 173.997 -1.532 RESID 122 (V): CA 59.819 59.819 61.109 -1.290 RESID 122 (V): CB 33.368 33.368 32.633 0.735 RESID 122 (V): H 7.152 7.152 7.635 -0.483 RESID 123 (V): N 119.350 119.350 125.011 -5.661 RESID 123 (V): HA 5.091 5.091 4.706 0.385 RESID 123 (V): C 173.214 173.214 174.107 -0.893 RESID 123 (V): CA 59.219 59.219 60.437 -1.218 RESID 123 (V): CB 36.362 36.362 36.360 0.002 RESID 123 (V): H 8.851 8.851 8.655 0.196 RESID 124 (F): N 122.568 122.568 124.891 -2.323 RESID 124 (F): HA 5.613 5.613 5.275 0.338 RESID 124 (F): C 174.887 174.887 175.100 -0.213 RESID 124 (F): CA 52.961 52.961 55.985 -3.024 RESID 124 (F): CB 42.788 42.788 42.405 0.383 RESID 124 (F): H 9.051 9.051 9.201 -0.150 RESID 125 (I): N 127.707 127.707 128.327 -0.620 RESID 125 (I): HA 4.264 4.264 4.250 0.014 RESID 125 (I): C 173.870 173.870 175.396 -1.526 RESID 125 (I): CA 61.789 61.789 60.218 1.571 RESID 125 (I): CB 39.785 39.785 37.252 2.533 RESID 125 (I): H 9.477 9.477 9.434 0.043 RESID 126 (V): N 126.579 126.579 121.798 4.781 RESID 126 (V): HA 4.566 4.566 4.803 -0.237 RESID 126 (V): C 173.829 173.829 173.342 0.487 RESID 126 (V): CA 58.701 58.701 58.500 0.201 RESID 126 (V): CB 32.989 32.989 34.782 -1.793 RESID 126 (V): H 8.149 8.149 8.814 -0.665 RESID 127 (P): HA 4.035 4.035 4.641 -0.606 RESID 127 (P): C 177.766 177.766 177.110 0.656 RESID 127 (P): CA 63.684 63.684 62.912 0.772 RESID 127 (P): CB 32.178 32.178 33.272 -1.094 RESID 128 (G): N 108.618 108.618 108.036 0.582 RESID 128 (G): CA 45.787 45.787 44.870 0.917 RESID 128 (G): H 7.970 7.970 8.436 -0.466 RESID 129 (S): N 113.620 113.620 114.122 -0.502 RESID 129 (S): HA 4.317 4.317 4.670 -0.353 RESID 129 (S): C 180.379 180.379 175.340 5.039 RESID 129 (S): CA 58.566 58.566 56.175 2.391 RESID 129 (S): H 7.952 7.952 7.861 0.091 RESID 130 (N): N 120.775 120.775 120.220 0.555 RESID 130 (N): HA 3.964 3.964 4.580 -0.616 RESID 130 (N): C 178.664 178.664 176.976 1.688 RESID 130 (N): CA 57.689 57.689 55.867 1.821 RESID 130 (N): CB 42.288 42.288 38.525 3.764 RESID 130 (N): H 8.300 8.300 8.771 -0.471 RESID 131 (K): N 119.316 119.316 118.033 1.283 RESID 131 (K): HA 4.095 4.095 4.114 -0.019 RESID 131 (K): C 178.290 178.290 178.607 -0.317 RESID 131 (K): CA 59.062 59.062 58.328 0.734 RESID 131 (K): CB 29.745 29.745 31.594 -1.849 RESID 131 (K): H 7.896 7.896 8.422 -0.526 RESID 132 (K): N 117.523 117.523 119.493 -1.970 RESID 132 (K): C 176.927 176.927 177.860 -0.933 RESID 132 (K): CA 58.555 58.555 57.039 1.516 RESID 132 (K): CB 30.578 30.578 32.594 -2.016 RESID 132 (K): H 7.791 7.791 7.804 -0.013 RESID 133 (K): HA 4.236 4.236 4.363 -0.127 RESID 133 (K): C 176.606 176.606 177.375 -0.769 RESID 133 (K): CA 57.225 57.225 56.081 1.144 RESID 133 (K): CB 33.151 33.151 32.564 0.587 RESID 134 (D): N 120.311 120.311 119.590 0.721 RESID 134 (D): HA 4.584 4.584 4.479 0.105 RESID 134 (D): C 176.899 176.899 177.237 -0.338 RESID 134 (D): CA 54.402 54.402 55.136 -0.734 RESID 134 (D): CB 41.568 41.568 41.200 0.368 RESID 134 (D): H 8.267 8.267 7.845 0.422 RESID 135 (G): N 108.751 108.751 106.525 2.226 RESID 135 (G): C 174.683 174.683 174.373 0.310 RESID 135 (G): CA 45.985 45.985 45.784 0.201 RESID 135 (G): H 8.235 8.235 8.182 0.053 RESID 136 (K): N 120.306 120.306 119.420 0.886 RESID 136 (K): HA 4.279 4.279 4.274 0.005 RESID 136 (K): C 175.145 175.145 177.136 -1.991 RESID 136 (K): CA 56.875 56.875 57.124 -0.249 RESID 136 (K): CB 32.987 32.987 33.561 -0.574 RESID 136 (K): H 8.148 8.148 7.789 0.359 RESID 137 (N): N 118.958 118.958 117.820 1.138 RESID 137 (N): HA 4.707 4.707 4.629 0.078 RESID 137 (N): C 175.849 175.849 176.775 -0.926 RESID 137 (N): CA 53.816 53.816 53.680 0.136 RESID 137 (N): CB 39.070 39.070 38.719 0.351 RESID 137 (N): H 8.406 8.406 8.226 0.180 RESID 138 (K): N 121.782 121.782 119.768 2.014 RESID 138 (K): HA 4.255 4.255 3.976 0.279 RESID 138 (K): CA 56.641 56.641 59.060 -2.419 RESID 138 (K): CB 32.911 32.911 31.994 0.917 RESID 138 (K): H 8.316 8.316 8.685 -0.369 RESID 139 (E): N 121.053 121.053 120.030 1.023 RESID 139 (E): CA 57.449 57.449 58.998 -1.549 RESID 139 (E): CB 29.983 29.983 28.384 1.599 RESID 139 (E): H 8.459 8.459 8.234 0.225 RESID 141 (E): N 122.191 122.191 119.887 2.304 RESID 141 (E): HA 4.268 4.268 4.000 0.268 RESID 141 (E): CA 64.025 64.025 59.223 4.802 RESID 141 (E): CB 32.117 32.117 29.593 2.524 RESID 141 (E): H 8.291 8.291 8.403 -0.112 RESID 142 (Y): N 115.802 115.802 120.882 -5.080 RESID 142 (Y): HA 4.996 4.996 4.003 0.993 RESID 142 (Y): C 175.381 175.381 177.389 -2.008 RESID 142 (Y): CA 57.581 57.581 61.511 -3.930 RESID 142 (Y): CB 39.533 39.533 38.261 1.272 RESID 142 (Y): H 7.344 7.344 8.862 -1.518 RESID 143 (K): N 123.473 123.473 118.818 4.655 RESID 143 (K): HA 3.628 3.628 3.517 0.111 RESID 143 (K): C 177.659 177.659 178.780 -1.121 RESID 143 (K): CA 59.988 59.988 59.494 0.494 RESID 143 (K): CB 32.294 32.294 32.064 0.230 RESID 143 (K): H 7.376 7.376 8.275 -0.899 RESID 144 (E): N 118.799 118.799 119.211 -0.412 RESID 144 (E): HA 4.048 4.048 3.997 0.051 RESID 144 (E): C 179.583 179.583 178.717 0.866 RESID 144 (E): CA 60.200 60.200 59.390 0.810 RESID 144 (E): CB 29.237 29.237 29.282 -0.045 RESID 144 (E): H 8.558 8.558 8.139 0.419 RESID 145 (S): N 116.121 116.121 115.308 0.813 RESID 145 (S): HA 4.319 4.319 4.145 0.174 RESID 145 (S): C 176.522 176.522 176.843 -0.321 RESID 145 (S): CA 61.990 61.990 61.624 0.366 RESID 145 (S): CB 63.293 63.293 63.110 0.183 RESID 145 (S): H 8.094 8.094 8.112 -0.018 RESID 146 (F): N 122.311 122.311 122.026 0.285 RESID 146 (F): HA 4.021 4.021 4.113 -0.092 RESID 146 (F): C 176.001 176.001 177.000 -0.999 RESID 146 (F): CA 62.504 62.504 60.235 2.269 RESID 146 (F): CB 39.861 39.861 38.468 1.393 RESID 146 (F): H 8.536 8.536 8.601 -0.065 RESID 147 (N): N 117.908 117.908 117.144 0.764 RESID 147 (N): HA 4.252 4.252 4.142 0.110 RESID 147 (N): C 178.315 178.315 177.436 0.879 RESID 147 (N): CA 56.226 56.226 56.518 -0.292 RESID 147 (N): CB 37.990 37.990 38.377 -0.387 RESID 147 (N): H 8.795 8.795 8.691 0.104 RESID 148 (E): N 119.868 119.868 119.707 0.161 RESID 148 (E): HA 4.024 4.024 4.031 -0.007 RESID 148 (E): C 179.410 179.410 178.929 0.481 RESID 148 (E): CA 59.710 59.710 59.361 0.349 RESID 148 (E): CB 30.063 30.063 29.653 0.410 RESID 148 (E): H 7.764 7.764 7.864 -0.100 RESID 149 (V): N 119.684 119.684 117.542 2.142 RESID 149 (V): HA 3.544 3.544 3.648 -0.104 RESID 149 (V): C 177.613 177.613 178.187 -0.574 RESID 149 (V): CA 66.977 66.977 66.170 0.807 RESID 149 (V): CB 30.605 30.605 30.989 -0.384 RESID 149 (V): H 7.973 7.973 8.027 -0.054 RESID 150 (V): N 119.782 119.782 121.218 -1.436 RESID 150 (V): HA 3.164 3.164 3.388 -0.224 RESID 150 (V): C 177.499 177.499 178.044 -0.545 RESID 150 (V): CA 68.301 68.301 66.869 1.432 RESID 150 (V): CB 31.483 31.483 30.515 0.968 RESID 150 (V): H 8.452 8.452 8.405 0.047 RESID 151 (K): N 118.842 118.842 119.043 -0.201 RESID 151 (K): HA 4.024 4.024 3.843 0.181 RESID 151 (K): C 179.862 179.862 179.001 0.861 RESID 151 (K): CA 59.947 59.947 60.115 -0.168 RESID 151 (K): CB 32.481 32.481 31.957 0.524 RESID 151 (K): H 7.595 7.595 7.860 -0.265 RESID 152 (E): N 120.243 120.243 120.033 0.210 RESID 152 (E): HA 4.052 4.052 4.082 -0.030 RESID 152 (E): C 179.528 179.528 179.027 0.501 RESID 152 (E): CA 60.178 60.178 59.417 0.761 RESID 152 (E): CB 29.949 29.949 29.666 0.283 RESID 152 (E): H 7.513 7.513 7.831 -0.318 RESID 153 (V): N 120.596 120.596 119.057 1.539 RESID 153 (V): HA 3.464 3.464 3.721 -0.257 RESID 153 (V): C 177.984 177.984 177.261 0.723 RESID 153 (V): CA 68.047 68.047 65.402 2.645 RESID 153 (V): CB 32.056 32.056 31.835 0.221 RESID 153 (V): H 8.649 8.649 7.831 0.818 RESID 154 (Q): N 118.317 118.317 118.246 0.071 RESID 154 (Q): HA 3.986 3.986 4.156 -0.170 RESID 154 (Q): C 178.984 178.984 177.454 1.530 RESID 154 (Q): CA 59.716 59.716 58.053 1.663 RESID 154 (Q): CB 28.261 28.261 29.288 -1.027 RESID 154 (Q): H 8.947 8.947 7.774 1.173 RESID 155 (A): N 120.688 120.688 121.913 -1.225 RESID 155 (A): HA 3.484 3.484 4.170 -0.686 RESID 155 (A): C 180.759 180.759 178.079 2.680 RESID 155 (A): CA 55.257 55.257 53.435 1.822 RESID 155 (A): CB 18.446 18.446 19.185 -0.739 RESID 155 (A): H 7.494 7.494 7.799 -0.305 N HA C CA CB H RESID 38 (K): -0.427 0.029 0.995 1.211 1.172 0.091 RESID 39 (L): 1.162 0.303 0.225 -1.308 -0.999 -0.065 RESID 40 (N): 3.153 -0.197 -0.971 1.245 2.250 1.439 RESID 41 (K): -4.467 0.086 0.145 0.296 0.190 -0.365 RESID 42 (K): 0.012 0.042 1.341 0.921 1.464 -0.649 RESID 43 (V): 3.041 -0.574 -0.855 2.305 0.691 0.829 RESID 44 (L): 0.551 -0.077 0.704 0.272 0.100 -0.119 RESID 45 (K): 0.558 -0.109 -0.183 0.796 0.622 -0.341 RESID 46 (T): -0.826 0.221 -0.402 1.650 -0.212 -0.495 RESID 47 (V): 0.148 -0.403 0.990 1.874 -0.155 0.713 RESID 48 (K): -0.884 -0.212 ----- 1.643 0.946 -0.390 RESID 49 (K): 3.105 -0.172 0.615 1.354 1.000 -0.333 RESID 50 (A): 0.975 -0.477 0.834 1.008 1.773 0.658 RESID 51 (S): 2.926 0.606 2.348 0.979 -0.089 0.503 RESID 52 (K): 5.252 -0.115 0.572 1.783 -0.464 0.162 RESID 53 (A): -1.239 -0.076 -1.865 0.261 0.457 -0.458 RESID 54 (K): -4.233 0.125 1.697 0.446 -1.755 -0.053 RESID 55 (N): -0.521 0.344 -1.735 -2.742 0.361 0.143 RESID 56 (V): -4.245 0.778 0.722 -1.429 3.190 -0.331 RESID 57 (K): -2.959 -0.012 0.439 0.533 0.553 0.628 RESID 58 (R): -1.420 0.295 -0.454 1.085 2.054 0.094 RESID 59 (G): 2.093 ----- -1.096 0.637 ----- -0.162 RESID 60 (V): -2.291 0.276 -0.876 2.543 0.283 -0.341 RESID 61 (K): -1.088 -0.210 1.578 0.823 0.240 -0.282 RESID 62 (E): -1.443 -0.203 0.840 -0.111 0.879 0.356 RESID 63 (V): 2.924 -0.592 -1.020 1.510 0.278 -0.119 RESID 64 (V): -2.359 -0.449 -0.214 1.978 0.277 0.363 RESID 65 (K): -1.506 -0.171 0.012 0.214 0.534 -0.477 RESID 66 (A): -1.166 -0.071 0.902 0.771 0.823 -0.541 RESID 67 (L): 3.208 -0.164 2.475 1.115 0.678 0.793 RESID 68 (R): -3.754 -0.320 0.553 1.107 -0.443 0.251 RESID 69 (K): 0.492 0.040 0.043 -0.347 0.446 -0.438 RESID 70 (G): 2.314 ----- 1.158 1.034 ----- -0.091 RESID 71 (E): -3.062 -0.102 0.436 2.012 0.879 -0.805 RESID 72 (K): -2.945 0.488 -0.021 0.064 1.411 0.614 RESID 73 (G): -2.733 ----- -1.190 0.991 ----- -1.634 RESID 74 (L): 2.686 0.004 -0.088 -0.266 1.290 0.724 RESID 75 (V): 3.122 0.732 -1.732 1.959 2.619 -0.316 RESID 76 (V): -2.310 0.375 -1.296 -1.952 2.251 0.300 RESID 77 (I): -1.827 -0.756 -0.007 2.158 -0.666 -0.259 RESID 78 (A): -0.951 -0.408 -1.118 1.427 0.694 0.237 RESID 79 (G): -7.515 ----- -1.105 -0.858 ----- 0.682 RESID 80 (D): -0.788 0.096 1.055 -2.272 -3.078 -0.052 RESID 81 (I): -1.334 -0.264 0.205 -0.905 -1.759 -0.656 RESID 82 (S): -3.235 -0.095 4.584 -0.326 0.163 -0.455 RESID 83 (P): ----- -0.295 ----- -0.332 -1.564 ----- RESID 84 (A): 1.694 -0.293 0.837 1.333 0.572 -0.202 RESID 85 (D): -6.421 -0.233 -0.523 0.370 -0.336 -0.220 RESID 86 (V): -4.204 0.203 0.198 -0.150 0.592 -0.523 RESID 87 (I): -10.284 0.670 1.004 -2.943 4.821 -0.787 RESID 88 (S): 0.895 0.052 ----- 1.507 -1.737 -0.335 RESID 89 (H): -0.612 0.145 -0.944 -2.703 2.744 -0.116 RESID 90 (I): 2.420 0.864 ----- -4.056 7.631 -0.279 RESID 91 (P): ----- -1.344 -1.879 1.226 0.213 ----- RESID 92 (V): -4.523 -0.112 -0.141 -0.389 -0.178 -0.573 RESID 93 (L): 1.897 0.042 1.976 -0.322 2.076 -1.116 RESID 94 (C): -1.426 -0.338 1.744 2.156 -0.829 0.252 RESID 95 (E): 1.016 -0.672 3.150 1.488 -0.276 0.251 RESID 96 (D): 2.269 -0.237 0.777 1.409 -0.216 0.437 RESID 97 (H): 1.014 -0.170 -0.553 1.267 -2.780 -0.256 RESID 98 (S): -0.350 -0.105 0.348 0.253 -0.278 -0.356 RESID 99 (V): 1.765 -0.293 -0.502 -0.606 1.204 0.586 RESID 100 (P): ----- -0.213 -1.848 0.145 2.435 ----- RESID 101 (Y): -9.282 1.133 -3.072 -2.525 1.145 -1.781 RESID 102 (I): -13.634 0.342 -1.324 -3.358 1.539 -0.730 RESID 103 (F): -1.770 0.564 2.372 1.546 -0.959 0.170 RESID 104 (I): -2.704 -1.588 1.445 -0.191 -1.912 -0.178 RESID 105 (P): ----- -0.724 1.441 1.710 5.407 ----- RESID 106 (S): -4.964 -0.373 0.801 1.801 -1.537 -0.321 RESID 107 (K): -7.051 0.334 ----- -1.789 -1.601 -0.402 RESID 108 (Q): 7.075 -0.074 ----- -0.213 0.422 0.237 RESID 109 (D): 0.088 -0.014 0.201 ----- ----- 0.375 RESID 110 (L): 0.459 -0.198 -0.202 -1.455 -0.503 -0.361 RESID 111 (G): -0.675 ----- -0.013 0.002 ----- -0.264 RESID 112 (A): -1.694 0.152 -0.177 -0.891 0.320 0.091 RESID 113 (A): 0.475 0.239 -1.853 -1.084 0.506 -0.115 RESID 114 (G): -1.504 ----- ----- -0.232 ----- -0.363 RESID 115 (A): ----- -0.478 0.233 1.710 -0.033 ----- RESID 116 (T): -0.347 0.738 ----- -7.745 -4.158 -0.613 RESID 119 (P): ----- -0.405 ----- ----- -0.140 ----- RESID 120 (T): 5.026 ----- 1.254 ----- -0.632 -0.139 RESID 121 (S): 0.857 -0.316 -0.858 0.480 -0.420 -1.169 RESID 122 (V): -2.726 0.550 -1.532 -1.290 0.735 -0.483 RESID 123 (V): -5.661 0.385 -0.893 -1.218 0.002 0.196 RESID 124 (F): -2.323 0.338 -0.213 -3.024 0.383 -0.150 RESID 125 (I): -0.620 0.014 -1.526 1.571 2.533 0.043 RESID 126 (V): 4.781 -0.237 0.487 0.201 -1.793 -0.665 RESID 127 (P): ----- -0.606 0.656 0.772 -1.094 ----- RESID 128 (G): 0.582 ----- ----- 0.917 ----- -0.466 RESID 129 (S): -0.502 -0.353 5.039 2.391 ----- 0.091 RESID 130 (N): 0.555 -0.616 1.688 1.821 3.764 -0.471 RESID 131 (K): 1.283 -0.019 -0.317 0.734 -1.849 -0.526 RESID 132 (K): -1.970 ----- -0.933 1.516 -2.016 -0.013 RESID 133 (K): ----- -0.127 -0.769 1.144 0.587 ----- RESID 134 (D): 0.721 0.105 -0.338 -0.734 0.368 0.422 RESID 135 (G): 2.226 ----- 0.310 0.201 ----- 0.053 RESID 136 (K): 0.886 0.005 -1.991 -0.249 -0.574 0.359 RESID 137 (N): 1.138 0.078 -0.926 0.136 0.351 0.180 RESID 138 (K): 2.014 0.279 ----- -2.419 0.917 -0.369 RESID 139 (E): 1.023 ----- ----- -1.549 1.599 0.225 RESID 141 (E): 2.304 0.268 ----- 4.802 2.524 -0.112 RESID 142 (Y): -5.080 0.993 -2.008 -3.930 1.272 -1.518 RESID 143 (K): 4.655 0.111 -1.121 0.494 0.230 -0.899 RESID 144 (E): -0.412 0.051 0.866 0.810 -0.045 0.419 RESID 145 (S): 0.813 0.174 -0.321 0.366 0.183 -0.018 RESID 146 (F): 0.285 -0.092 -0.999 2.269 1.393 -0.065 RESID 147 (N): 0.764 0.110 0.879 -0.292 -0.387 0.104 RESID 148 (E): 0.161 -0.007 0.481 0.349 0.410 -0.100 RESID 149 (V): 2.142 -0.104 -0.574 0.807 -0.384 -0.054 RESID 150 (V): -1.436 -0.224 -0.545 1.432 0.968 0.047 RESID 151 (K): -0.201 0.181 0.861 -0.168 0.524 -0.265 RESID 152 (E): 0.210 -0.030 0.501 0.761 0.283 -0.318 RESID 153 (V): 1.539 -0.257 0.723 2.645 0.221 0.818 RESID 154 (Q): 0.071 -0.170 1.530 1.663 -1.027 1.173 RESID 155 (A): -1.225 -0.686 2.680 1.822 -0.739 -0.305 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 108 Average Difference: 0.565 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 121 Average Difference: 0.003 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 103 Average Difference: -0.096 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.718 ppm Count: 113 Average Difference: -0.281 +/- 1.702 ppm DATA CS_STAT_INFO CB RMS: 1.667 ppm Count: 106 Average Difference: -0.399 +/- 1.626 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 108 Average Difference: 0.121 +/- 0.533 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.690 1.246 RESID 37 (K): HA 4.053 4.053 4.137 -0.084 RESID 37 (K): C 172.929 172.929 177.979 -5.050 RESID 37 (K): CA 60.975 60.975 58.228 2.747 RESID 37 (K): CB 32.607 32.607 31.648 0.959 RESID 37 (K): H 7.564 7.564 8.477 -0.913 RESID 38 (K): N 118.300 118.300 119.093 -0.793 RESID 38 (K): HA 4.045 4.045 4.044 0.001 RESID 38 (K): C 179.361 179.361 178.326 1.035 RESID 38 (K): CA 59.930 59.930 58.643 1.287 RESID 38 (K): CB 32.885 32.885 31.265 1.620 RESID 38 (K): H 8.234 8.234 8.334 -0.100 RESID 39 (L): N 122.081 122.081 120.712 1.369 RESID 39 (L): HA 4.135 4.135 3.892 0.243 RESID 39 (L): C 178.433 178.433 178.040 0.393 RESID 39 (L): CA 57.726 57.726 58.194 -0.468 RESID 39 (L): CB 40.588 40.588 41.703 -1.115 RESID 39 (L): H 7.856 7.856 7.709 0.147 RESID 40 (N): N 118.758 118.758 117.060 1.698 RESID 40 (N): HA 3.994 3.994 4.240 -0.246 RESID 40 (N): C 176.246 176.246 177.206 -0.960 RESID 40 (N): CA 57.843 57.843 56.415 1.428 RESID 40 (N): CB 40.430 40.430 38.057 2.373 RESID 40 (N): H 9.241 9.241 7.846 1.395 RESID 41 (K): N 115.665 115.665 119.937 -4.272 RESID 41 (K): HA 3.929 3.929 3.870 0.059 RESID 41 (K): C 179.318 179.318 179.165 0.153 RESID 41 (K): CA 60.130 60.130 59.492 0.638 RESID 41 (K): CB 32.580 32.580 32.079 0.501 RESID 41 (K): H 7.239 7.239 7.567 -0.328 RESID 42 (K): N 119.038 119.038 119.316 -0.278 RESID 42 (K): HA 4.037 4.037 3.926 0.111 RESID 42 (K): C 180.428 180.428 178.890 1.538 RESID 42 (K): CA 60.178 60.178 59.907 0.271 RESID 42 (K): CB 33.670 33.670 32.368 1.302 RESID 42 (K): H 7.358 7.358 7.967 -0.609 RESID 43 (V): N 122.489 122.489 120.114 2.375 RESID 43 (V): HA 3.263 3.263 3.823 -0.560 RESID 43 (V): C 177.823 177.823 178.395 -0.572 RESID 43 (V): CA 67.836 67.836 66.273 1.563 RESID 43 (V): CB 31.523 31.523 31.136 0.387 RESID 43 (V): H 9.167 9.167 8.106 1.061 RESID 44 (L): N 119.740 119.740 119.448 0.292 RESID 44 (L): HA 3.964 3.964 3.770 0.194 RESID 44 (L): C 179.700 179.700 179.277 0.423 RESID 44 (L): CA 58.742 58.742 58.593 0.149 RESID 44 (L): CB 41.239 41.239 40.846 0.393 RESID 44 (L): H 8.437 8.437 8.849 -0.412 RESID 45 (K): N 119.832 119.832 118.820 1.012 RESID 45 (K): HA 4.013 4.013 3.981 0.032 RESID 45 (K): C 178.847 178.847 179.235 -0.388 RESID 45 (K): CA 60.146 60.146 59.220 0.926 RESID 45 (K): CB 32.583 32.583 31.668 0.915 RESID 45 (K): H 7.857 7.857 8.160 -0.303 RESID 46 (T): N 116.695 116.695 116.820 -0.125 RESID 46 (T): HA 4.327 4.327 3.751 0.576 RESID 46 (T): C 176.211 176.211 176.433 -0.222 RESID 46 (T): CA 68.237 68.237 66.146 2.091 RESID 46 (T): CB 68.312 68.312 68.255 0.056 RESID 46 (T): H 7.796 7.796 8.145 -0.349 RESID 47 (V): N 122.013 122.013 121.694 0.319 RESID 47 (V): HA 3.235 3.235 3.538 -0.303 RESID 47 (V): C 177.909 177.909 177.293 0.616 RESID 47 (V): CA 67.838 67.838 65.452 2.386 RESID 47 (V): CB 31.706 31.706 31.411 0.295 RESID 47 (V): H 8.762 8.762 8.018 0.744 RESID 48 (K): N 118.035 118.035 119.012 -0.977 RESID 48 (K): HA 3.828 3.828 3.922 -0.094 RESID 48 (K): CA 59.960 59.960 59.550 0.410 RESID 48 (K): CB 32.837 32.837 32.301 0.536 RESID 48 (K): H 7.492 7.492 8.274 -0.782 RESID 49 (K): N 120.565 120.565 118.008 2.557 RESID 49 (K): HA 3.952 3.952 4.173 -0.221 RESID 49 (K): C 179.608 179.608 179.272 0.336 RESID 49 (K): CA 59.950 59.950 58.541 1.409 RESID 49 (K): CB 33.723 33.723 32.409 1.314 RESID 49 (K): H 7.498 7.498 7.918 -0.420 RESID 50 (A): N 122.192 122.192 122.775 -0.583 RESID 50 (A): HA 3.467 3.467 4.235 -0.768 RESID 50 (A): C 179.970 179.970 179.561 0.409 RESID 50 (A): CA 54.950 54.950 54.913 0.037 RESID 50 (A): CB 19.270 19.270 17.607 1.663 RESID 50 (A): H 8.529 8.529 8.682 -0.153 RESID 51 (S): N 116.624 116.624 113.003 3.621 RESID 51 (S): HA 4.696 4.696 4.157 0.539 RESID 51 (S): C 178.705 178.705 176.339 2.366 RESID 51 (S): CA 62.206 62.206 61.066 1.139 RESID 51 (S): CB 62.918 62.918 62.843 0.075 RESID 51 (S): H 8.542 8.542 8.076 0.466 RESID 52 (K): N 124.866 124.866 120.058 4.808 RESID 52 (K): HA 4.051 4.051 4.213 -0.162 RESID 52 (K): C 177.563 177.563 177.335 0.228 RESID 52 (K): CA 59.290 59.290 57.425 1.865 RESID 52 (K): CB 32.104 32.104 32.499 -0.395 RESID 52 (K): H 7.553 7.553 8.061 -0.508 RESID 53 (A): N 118.801 118.801 120.012 -1.211 RESID 53 (A): HA 4.280 4.280 4.452 -0.172 RESID 53 (A): C 175.253 175.253 176.361 -1.108 RESID 53 (A): CA 52.222 52.222 51.341 0.881 RESID 53 (A): CB 19.566 19.566 19.250 0.316 RESID 53 (A): H 7.092 7.092 7.587 -0.495 RESID 54 (K): N 112.119 112.119 116.207 -4.088 RESID 54 (K): HA 4.027 4.027 3.932 0.095 RESID 54 (K): C 177.191 177.191 175.614 1.577 RESID 54 (K): CA 57.435 57.435 57.134 0.301 RESID 54 (K): CB 28.420 28.420 30.374 -1.954 RESID 54 (K): H 7.644 7.644 7.528 0.116 RESID 55 (N): N 116.236 116.236 115.304 0.932 RESID 55 (N): HA 5.090 5.090 4.719 0.371 RESID 55 (N): C 173.176 173.176 175.135 -1.959 RESID 55 (N): CA 51.617 51.617 54.424 -2.807 RESID 55 (N): CB 40.642 40.642 40.158 0.484 RESID 55 (N): H 8.099 8.099 7.792 0.307 RESID 56 (V): N 115.268 115.268 119.553 -4.285 RESID 56 (V): HA 4.864 4.864 4.077 0.787 RESID 56 (V): C 175.526 175.526 174.828 0.698 RESID 56 (V): CA 61.314 61.314 62.404 -1.089 RESID 56 (V): CB 35.532 35.532 32.330 3.202 RESID 56 (V): H 7.621 7.621 7.894 -0.273 RESID 57 (K): N 126.903 126.903 129.308 -2.405 RESID 57 (K): HA 4.682 4.682 4.687 -0.005 RESID 57 (K): C 175.564 175.564 175.085 0.479 RESID 57 (K): CA 54.694 54.694 54.775 -0.081 RESID 57 (K): CB 33.975 33.975 34.178 -0.203 RESID 57 (K): H 9.006 9.006 8.497 0.509 RESID 58 (R): N 122.053 122.053 123.402 -1.349 RESID 58 (R): HA 4.850 4.850 4.557 0.293 RESID 58 (R): C 176.136 176.136 176.646 -0.510 RESID 58 (R): CA 56.100 56.100 54.963 1.137 RESID 58 (R): CB 33.752 33.752 31.511 2.241 RESID 58 (R): H 8.994 8.994 8.835 0.159 RESID 59 (G): N 110.836 110.836 108.119 2.717 RESID 59 (G): C 173.053 173.053 174.034 -0.981 RESID 59 (G): CA 45.028 45.028 44.297 0.731 RESID 59 (G): H 8.205 8.205 8.245 -0.040 RESID 60 (V): N 119.573 119.573 121.436 -1.863 RESID 60 (V): HA 4.117 4.117 3.718 0.399 RESID 60 (V): C 176.366 176.366 176.839 -0.473 RESID 60 (V): CA 67.542 67.542 65.482 2.060 RESID 60 (V): CB 32.147 32.147 31.973 0.174 RESID 60 (V): H 8.219 8.219 8.626 -0.407 RESID 61 (K): N 117.987 117.987 119.267 -1.280 RESID 61 (K): HA 3.896 3.896 4.082 -0.186 RESID 61 (K): C 180.230 180.230 178.521 1.709 RESID 61 (K): CA 60.492 60.492 59.812 0.680 RESID 61 (K): CB 32.356 32.356 31.990 0.366 RESID 61 (K): H 8.112 8.112 8.411 -0.299 RESID 62 (E): N 117.610 117.610 119.184 -1.574 RESID 62 (E): HA 3.937 3.937 4.099 -0.162 RESID 62 (E): C 180.103 180.103 179.152 0.951 RESID 62 (E): CA 59.119 59.119 59.570 -0.451 RESID 62 (E): CB 30.052 30.052 28.991 1.061 RESID 62 (E): H 8.493 8.493 8.182 0.311 RESID 63 (V): N 120.585 120.585 118.052 2.533 RESID 63 (V): HA 3.478 3.478 3.945 -0.467 RESID 63 (V): C 176.970 176.970 178.007 -1.037 RESID 63 (V): CA 68.197 68.197 66.787 1.410 RESID 63 (V): CB 31.632 31.632 31.171 0.461 RESID 63 (V): H 8.241 8.241 8.218 0.023 RESID 64 (V): N 118.622 118.622 121.104 -2.482 RESID 64 (V): HA 3.333 3.333 3.648 -0.315 RESID 64 (V): C 177.709 177.709 178.427 -0.718 RESID 64 (V): CA 67.751 67.751 66.645 1.106 RESID 64 (V): CB 31.553 31.553 31.486 0.067 RESID 64 (V): H 8.510 8.510 8.127 0.383 RESID 65 (K): N 118.138 118.138 119.387 -1.249 RESID 65 (K): HA 3.855 3.855 4.047 -0.192 RESID 65 (K): C 178.693 178.693 178.829 -0.136 RESID 65 (K): CA 59.986 59.986 58.839 1.147 RESID 65 (K): CB 32.800 32.800 31.872 0.928 RESID 65 (K): H 7.533 7.533 7.955 -0.422 RESID 66 (A): N 120.585 120.585 121.634 -1.049 RESID 66 (A): HA 4.049 4.049 4.139 -0.090 RESID 66 (A): C 179.745 179.745 179.557 0.188 RESID 66 (A): CA 55.288 55.288 54.597 0.691 RESID 66 (A): CB 19.207 19.207 18.203 1.004 RESID 66 (A): H 7.489 7.489 8.321 -0.832 RESID 67 (L): N 119.402 119.402 115.825 3.577 RESID 67 (L): HA 3.976 3.976 4.191 -0.215 RESID 67 (L): C 180.917 180.917 178.201 2.716 RESID 67 (L): CA 58.115 58.115 57.140 0.975 RESID 67 (L): CB 42.554 42.554 41.847 0.707 RESID 67 (L): H 8.332 8.332 7.680 0.652 RESID 68 (R): N 116.408 116.408 120.020 -3.612 RESID 68 (R): HA 3.787 3.787 4.211 -0.424 RESID 68 (R): C 178.472 178.472 177.778 0.694 RESID 68 (R): CA 59.581 59.581 58.226 1.355 RESID 68 (R): CB 29.946 29.946 30.654 -0.708 RESID 68 (R): H 8.147 8.147 8.070 0.077 RESID 69 (K): N 117.866 117.866 116.779 1.087 RESID 69 (K): HA 4.232 4.232 4.171 0.061 RESID 69 (K): C 177.005 177.005 177.148 -0.143 RESID 69 (K): CA 56.788 56.788 57.495 -0.707 RESID 69 (K): CB 33.008 33.008 32.728 0.280 RESID 69 (K): H 7.606 7.606 8.224 -0.618 RESID 70 (G): N 106.799 106.799 104.535 2.264 RESID 70 (G): C 175.547 175.547 174.405 1.142 RESID 70 (G): CA 45.969 45.969 44.873 1.096 RESID 70 (G): H 7.678 7.678 7.668 0.010 RESID 71 (E): N 119.492 119.492 122.546 -3.054 RESID 71 (E): HA 4.199 4.199 4.448 -0.249 RESID 71 (E): C 175.625 175.625 175.326 0.299 RESID 71 (E): CA 57.696 57.696 54.899 2.797 RESID 71 (E): CB 29.620 29.620 28.149 1.470 RESID 71 (E): H 7.686 7.686 8.458 -0.772 RESID 72 (K): N 118.433 118.433 122.204 -3.771 RESID 72 (K): HA 4.863 4.863 4.388 0.475 RESID 72 (K): C 175.983 175.983 176.127 -0.144 RESID 72 (K): CA 54.299 54.299 54.191 0.107 RESID 72 (K): CB 35.140 35.140 33.846 1.294 RESID 72 (K): H 8.202 8.202 7.609 0.593 RESID 73 (G): N 104.719 104.719 107.478 -2.759 RESID 73 (G): C 172.071 172.071 173.327 -1.256 RESID 73 (G): CA 46.798 46.798 45.845 0.953 RESID 73 (G): H 7.214 7.214 8.865 -1.651 RESID 74 (L): N 125.471 125.471 122.789 2.682 RESID 74 (L): HA 4.992 4.992 4.989 0.003 RESID 74 (L): C 174.651 174.651 174.705 -0.054 RESID 74 (L): CA 54.686 54.686 54.956 -0.270 RESID 74 (L): CB 47.360 47.360 46.162 1.198 RESID 74 (L): H 8.930 8.930 8.266 0.664 RESID 75 (V): N 130.975 130.975 128.515 2.460 RESID 75 (V): HA 4.649 4.649 3.972 0.677 RESID 75 (V): C 173.868 173.868 175.355 -1.487 RESID 75 (V): CA 62.513 62.513 60.088 2.425 RESID 75 (V): CB 32.856 32.856 30.183 2.673 RESID 75 (V): H 8.549 8.549 8.864 -0.315 RESID 76 (V): N 127.452 127.452 129.653 -2.201 RESID 76 (V): HA 4.645 4.645 4.447 0.198 RESID 76 (V): C 173.931 173.931 175.391 -1.460 RESID 76 (V): CA 61.015 61.015 61.211 -0.196 RESID 76 (V): CB 33.844 33.844 30.934 2.910 RESID 76 (V): H 8.754 8.754 8.577 0.177 RESID 77 (I): N 126.301 126.301 127.926 -1.625 RESID 77 (I): HA 4.455 4.455 5.183 -0.728 RESID 77 (I): C 174.965 174.965 174.955 0.010 RESID 77 (I): CA 59.842 59.842 57.816 2.026 RESID 77 (I): CB 40.257 40.257 41.069 -0.812 RESID 77 (I): H 8.530 8.530 8.827 -0.297 RESID 78 (A): N 128.716 128.716 128.872 -0.156 RESID 78 (A): HA 4.469 4.469 4.928 -0.459 RESID 78 (A): C 177.979 177.979 179.053 -1.074 RESID 78 (A): CA 52.398 52.398 50.730 1.668 RESID 78 (A): CB 19.600 19.600 18.899 0.701 RESID 78 (A): H 8.538 8.538 8.330 0.208 RESID 79 (G): N 104.343 104.343 112.085 -7.742 RESID 79 (G): C 173.472 173.472 174.503 -1.031 RESID 79 (G): CA 46.239 46.239 47.282 -1.043 RESID 79 (G): H 9.090 9.090 8.488 0.602 RESID 80 (D): N 118.154 118.154 119.181 -1.027 RESID 80 (D): HA 4.855 4.855 4.708 0.147 RESID 80 (D): C 176.500 176.500 175.506 0.994 RESID 80 (D): CA 52.804 52.804 53.808 -1.004 RESID 80 (D): CB 39.410 39.410 42.127 -2.717 RESID 80 (D): H 8.603 8.603 8.580 0.023 RESID 81 (I): N 118.477 118.477 121.127 -2.650 RESID 81 (I): HA 4.073 4.073 4.364 -0.291 RESID 81 (I): C 173.822 173.822 173.495 0.327 RESID 81 (I): CA 59.882 59.882 60.980 -1.099 RESID 81 (I): CB 39.136 39.136 40.549 -1.413 RESID 81 (I): H 6.846 6.846 7.503 -0.657 RESID 82 (S): N 117.552 117.552 120.270 -2.718 RESID 82 (S): HA 4.628 4.628 4.773 -0.145 RESID 82 (S): C 176.920 176.920 172.337 4.583 RESID 82 (S): CA 55.444 55.444 56.092 -0.648 RESID 82 (S): CB 65.268 65.268 64.867 0.401 RESID 82 (S): H 7.774 7.774 8.204 -0.430 RESID 83 (P): HA 4.259 4.259 4.500 -0.241 RESID 83 (P): CA 62.312 62.312 62.612 -0.300 RESID 83 (P): CB 30.564 30.564 32.002 -1.438 RESID 84 (A): N 122.207 122.207 120.456 1.751 RESID 84 (A): HA 3.978 3.978 4.228 -0.250 RESID 84 (A): C 178.699 178.699 178.615 0.084 RESID 84 (A): CA 54.704 54.704 53.784 0.920 RESID 84 (A): CB 19.393 19.393 18.924 0.469 RESID 84 (A): H 8.091 8.091 8.297 -0.206 RESID 85 (D): N 113.440 113.440 118.127 -4.687 RESID 85 (D): HA 4.338 4.338 4.576 -0.238 RESID 85 (D): C 177.723 177.723 177.940 -0.217 RESID 85 (D): CA 56.203 56.203 54.830 1.373 RESID 85 (D): CB 40.562 40.562 40.207 0.355 RESID 85 (D): H 8.148 8.148 8.586 -0.438 RESID 86 (V): N 116.604 116.604 121.368 -4.764 RESID 86 (V): HA 3.925 3.925 3.666 0.259 RESID 86 (V): C 176.966 176.966 176.361 0.605 RESID 86 (V): CA 65.241 65.241 65.490 -0.249 RESID 86 (V): CB 32.467 32.467 32.207 0.260 RESID 86 (V): H 7.538 7.538 7.412 0.126 RESID 87 (I): N 108.211 108.211 118.510 -10.299 RESID 87 (I): HA 4.565 4.565 4.035 0.530 RESID 87 (I): C 178.116 178.116 176.498 1.618 RESID 87 (I): CA 60.165 60.165 62.194 -2.029 RESID 87 (I): CB 41.048 41.048 36.225 4.823 RESID 87 (I): H 7.283 7.283 7.889 -0.606 RESID 88 (S): N 116.088 116.088 113.797 2.291 RESID 88 (S): HA 4.538 4.538 4.605 -0.067 RESID 88 (S): CA 61.852 61.852 59.242 2.610 RESID 88 (S): CB 62.604 62.604 64.316 -1.712 RESID 88 (S): H 7.845 7.845 8.096 -0.251 RESID 89 (H): N 121.004 121.004 119.445 1.559 RESID 89 (H): HA 4.590 4.590 4.650 -0.060 RESID 89 (H): C 176.530 176.530 176.494 0.036 RESID 89 (H): CA 56.554 56.554 57.677 -1.123 RESID 89 (H): CB 33.261 33.261 32.005 1.256 RESID 89 (H): H 8.450 8.450 7.890 0.560 RESID 90 (I): N 123.909 123.909 121.933 1.976 RESID 90 (I): HA 4.583 4.583 3.659 0.924 RESID 90 (I): CA 62.230 62.230 65.907 -3.677 RESID 90 (I): CB 42.418 42.418 35.015 7.403 RESID 90 (I): H 8.142 8.142 8.331 -0.189 RESID 91 (P): HA 2.974 2.974 4.254 -1.280 RESID 91 (P): C 177.132 177.132 179.073 -1.941 RESID 91 (P): CA 66.917 66.917 66.037 0.880 RESID 91 (P): CB 31.519 31.519 31.047 0.472 RESID 92 (V): N 114.761 114.761 118.761 -4.000 RESID 92 (V): HA 3.570 3.570 3.715 -0.145 RESID 92 (V): C 177.995 177.995 177.760 0.235 RESID 92 (V): CA 66.358 66.358 66.117 0.241 RESID 92 (V): CB 31.694 31.694 31.829 -0.135 RESID 92 (V): H 6.505 6.505 7.541 -1.036 RESID 93 (L): N 120.572 120.572 118.662 1.910 RESID 93 (L): HA 4.200 4.200 4.091 0.109 RESID 93 (L): C 180.452 180.452 178.491 1.961 RESID 93 (L): CA 57.938 57.938 58.143 -0.205 RESID 93 (L): CB 43.394 43.394 41.291 2.103 RESID 93 (L): H 7.432 7.432 8.326 -0.894 RESID 94 (C): N 117.330 117.330 118.683 -1.353 RESID 94 (C): HA 3.827 3.827 4.197 -0.370 RESID 94 (C): C 177.986 177.986 176.693 1.293 RESID 94 (C): CA 65.483 65.483 62.561 2.922 RESID 94 (C): CB 26.552 26.552 26.758 -0.206 RESID 94 (C): H 8.423 8.423 8.170 0.253 RESID 95 (E): N 120.766 120.766 119.209 1.557 RESID 95 (E): HA 3.512 3.512 4.175 -0.663 RESID 95 (E): C 180.736 180.736 177.350 3.386 RESID 95 (E): CA 59.909 59.909 58.435 1.474 RESID 95 (E): CB 29.108 29.108 29.705 -0.597 RESID 95 (E): H 8.237 8.237 7.861 0.376 RESID 96 (D): N 120.591 120.591 118.466 2.125 RESID 96 (D): HA 4.311 4.311 4.451 -0.140 RESID 96 (D): C 178.004 178.004 177.354 0.650 RESID 96 (D): CA 57.549 57.549 56.261 1.288 RESID 96 (D): CB 41.083 41.083 41.482 -0.399 RESID 96 (D): H 8.345 8.345 7.875 0.470 RESID 97 (H): N 115.844 115.844 116.042 -0.198 RESID 97 (H): HA 4.575 4.575 4.747 -0.172 RESID 97 (H): C 173.728 173.728 174.011 -0.283 RESID 97 (H): CA 57.418 57.418 55.473 1.945 RESID 97 (H): CB 30.067 30.067 32.514 -2.446 RESID 97 (H): H 7.663 7.663 7.735 -0.072 RESID 98 (S): N 114.813 114.813 116.475 -1.662 RESID 98 (S): HA 4.097 4.097 4.191 -0.093 RESID 98 (S): C 173.789 173.789 172.559 1.230 RESID 98 (S): CA 59.255 59.255 58.459 0.796 RESID 98 (S): CB 61.602 61.602 62.889 -1.287 RESID 98 (S): H 7.861 7.861 8.087 -0.226 RESID 99 (V): N 123.227 123.227 124.744 -1.517 RESID 99 (V): HA 4.157 4.157 4.604 -0.447 RESID 99 (V): C 174.345 174.345 174.046 0.299 RESID 99 (V): CA 58.923 58.923 59.157 -0.234 RESID 99 (V): CB 35.133 35.133 35.694 -0.561 RESID 99 (V): H 8.603 8.603 8.453 0.150 RESID 100 (P): HA 4.260 4.260 4.517 -0.257 RESID 100 (P): C 173.335 173.335 175.141 -1.806 RESID 100 (P): CA 63.165 63.165 63.087 0.078 RESID 100 (P): CB 32.083 32.083 29.689 2.394 RESID 101 (Y): N 114.840 114.840 124.829 -9.989 RESID 101 (Y): HA 5.900 5.900 4.788 1.112 RESID 101 (Y): C 170.503 170.503 173.317 -2.814 RESID 101 (Y): CA 53.986 53.986 56.778 -2.792 RESID 101 (Y): CB 41.998 41.998 40.774 1.224 RESID 101 (Y): H 6.219 6.219 8.052 -1.833 RESID 102 (I): N 112.118 112.118 124.770 -12.652 RESID 102 (I): HA 4.488 4.488 4.157 0.331 RESID 102 (I): C 171.963 171.963 173.152 -1.189 RESID 102 (I): CA 55.343 55.343 58.710 -3.367 RESID 102 (I): CB 43.317 43.317 42.162 1.155 RESID 102 (I): H 7.954 7.954 8.492 -0.538 RESID 103 (F): N 122.272 122.272 124.172 -1.900 RESID 103 (F): HA 5.945 5.945 5.259 0.686 RESID 103 (F): C 176.374 176.374 173.980 2.394 RESID 103 (F): CA 56.520 56.520 54.965 1.555 RESID 103 (F): CB 40.518 40.518 41.434 -0.916 RESID 103 (F): H 8.087 8.087 7.989 0.098 RESID 104 (I): N 114.672 114.672 117.378 -2.706 RESID 104 (I): HA 2.991 2.991 4.498 -1.507 RESID 104 (I): C 175.387 175.387 174.114 1.273 RESID 104 (I): CA 57.903 57.903 58.009 -0.106 RESID 104 (I): CB 38.207 38.207 40.302 -2.095 RESID 104 (I): H 8.847 8.847 9.117 -0.270 RESID 105 (P): HA 3.918 3.918 4.604 -0.686 RESID 105 (P): C 177.442 177.442 175.863 1.579 RESID 105 (P): CA 64.823 64.823 63.094 1.729 RESID 105 (P): CB 35.906 35.906 30.053 5.853 RESID 106 (S): N 113.113 113.113 117.489 -4.376 RESID 106 (S): HA 4.261 4.261 4.730 -0.469 RESID 106 (S): C 175.111 175.111 174.771 0.340 RESID 106 (S): CA 60.111 60.111 57.176 2.935 RESID 106 (S): CB 63.687 63.687 64.854 -1.167 RESID 106 (S): H 7.904 7.904 8.286 -0.382 RESID 107 (K): N 119.830 119.830 126.382 -6.552 RESID 107 (K): HA 4.187 4.187 3.844 0.343 RESID 107 (K): CA 58.783 58.783 59.977 -1.194 RESID 107 (K): CB 30.951 30.951 32.322 -1.371 RESID 107 (K): H 8.314 8.314 8.933 -0.619 RESID 108 (Q): N 123.860 123.860 118.257 5.603 RESID 108 (Q): HA 4.001 4.001 4.058 -0.057 RESID 108 (Q): CA 58.831 58.831 59.448 -0.617 RESID 108 (Q): CB 28.451 28.451 28.153 0.298 RESID 108 (Q): H 8.510 8.510 8.657 -0.147 RESID 109 (D): N 121.145 121.145 120.521 0.624 RESID 109 (D): HA 4.389 4.389 4.375 0.014 RESID 109 (D): C 178.552 178.552 178.707 -0.155 RESID 109 (D): H 7.966 7.966 8.221 -0.255 RESID 110 (L): N 121.098 121.098 120.582 0.516 RESID 110 (L): HA 3.955 3.955 3.970 -0.015 RESID 110 (L): C 178.953 178.953 178.803 0.150 RESID 110 (L): CA 56.538 56.538 57.810 -1.272 RESID 110 (L): CB 40.845 40.845 41.900 -1.055 RESID 110 (L): H 7.932 7.932 8.321 -0.389 RESID 111 (G): N 105.659 105.659 106.397 -0.738 RESID 111 (G): C 175.510 175.510 175.516 -0.006 RESID 111 (G): CA 47.037 47.037 47.272 -0.235 RESID 111 (G): H 8.006 8.006 8.319 -0.313 RESID 112 (A): N 122.987 122.987 124.187 -1.200 RESID 112 (A): HA 4.112 4.112 4.122 -0.010 RESID 112 (A): C 179.350 179.350 179.586 -0.236 RESID 112 (A): CA 53.930 53.930 54.610 -0.680 RESID 112 (A): CB 18.727 18.727 18.250 0.477 RESID 112 (A): H 7.824 7.824 7.924 -0.100 RESID 113 (A): N 121.466 121.466 121.145 0.321 RESID 113 (A): HA 4.189 4.189 3.969 0.220 RESID 113 (A): C 177.368 177.368 179.342 -1.974 RESID 113 (A): CA 53.750 53.750 54.761 -1.011 RESID 113 (A): CB 19.231 19.231 18.824 0.407 RESID 113 (A): H 7.785 7.785 7.933 -0.148 RESID 114 (G): N 104.016 104.016 106.366 -2.350 RESID 114 (G): CA 45.256 45.256 45.606 -0.350 RESID 114 (G): H 7.742 7.742 8.074 -0.332 RESID 115 (A): HA 4.100 4.100 4.615 -0.515 RESID 115 (A): C 176.526 176.526 176.183 0.343 RESID 115 (A): CA 53.482 53.482 52.047 1.435 RESID 115 (A): CB 19.825 19.825 19.620 0.204 RESID 116 (T): N 116.236 116.236 116.553 -0.317 RESID 116 (T): HA 4.718 4.718 4.011 0.707 RESID 116 (T): CA 57.275 57.275 64.680 -7.404 RESID 116 (T): CB 64.878 64.878 68.863 -3.985 RESID 116 (T): H 8.068 8.068 8.633 -0.565 RESID 119 (P): HA 4.072 4.072 4.491 -0.419 RESID 119 (P): CB 32.154 32.154 32.295 -0.141 RESID 120 (T): N 119.680 119.680 115.372 4.308 RESID 120 (T): C 175.333 175.333 174.147 1.186 RESID 120 (T): CB 71.769 71.769 71.847 -0.077 RESID 120 (T): H 8.002 8.002 7.830 0.172 RESID 121 (S): N 115.589 115.589 115.158 0.431 RESID 121 (S): HA 4.325 4.325 4.558 -0.233 RESID 121 (S): C 172.929 172.929 174.067 -1.138 RESID 121 (S): CA 59.722 59.722 59.025 0.697 RESID 121 (S): CB 64.608 64.608 64.219 0.389 RESID 121 (S): H 7.335 7.335 8.487 -1.152 RESID 122 (V): N 116.044 116.044 117.596 -1.552 RESID 122 (V): HA 5.200 5.200 4.625 0.575 RESID 122 (V): C 172.465 172.465 174.170 -1.705 RESID 122 (V): CA 59.819 59.819 61.009 -1.190 RESID 122 (V): CB 33.368 33.368 32.967 0.401 RESID 122 (V): H 7.152 7.152 7.501 -0.349 RESID 123 (V): N 119.350 119.350 125.835 -6.485 RESID 123 (V): HA 5.091 5.091 4.733 0.358 RESID 123 (V): C 173.214 173.214 174.040 -0.826 RESID 123 (V): CA 59.219 59.219 60.865 -1.646 RESID 123 (V): CB 36.362 36.362 36.259 0.103 RESID 123 (V): H 8.851 8.851 8.749 0.102 RESID 124 (F): N 122.568 122.568 125.104 -2.536 RESID 124 (F): HA 5.613 5.613 5.311 0.302 RESID 124 (F): C 174.887 174.887 175.009 -0.122 RESID 124 (F): CA 52.961 52.961 56.006 -3.045 RESID 124 (F): CB 42.788 42.788 42.791 -0.003 RESID 124 (F): H 9.051 9.051 9.197 -0.146 RESID 125 (I): N 127.707 127.707 127.945 -0.238 RESID 125 (I): HA 4.264 4.264 4.314 -0.050 RESID 125 (I): C 173.870 173.870 175.394 -1.524 RESID 125 (I): CA 61.789 61.789 60.090 1.700 RESID 125 (I): CB 39.785 39.785 37.331 2.454 RESID 125 (I): H 9.477 9.477 9.368 0.109 RESID 126 (V): N 126.579 126.579 120.131 6.448 RESID 126 (V): HA 4.566 4.566 4.887 -0.321 RESID 126 (V): C 173.829 173.829 173.442 0.387 RESID 126 (V): CA 58.701 58.701 58.256 0.445 RESID 126 (V): CB 32.989 32.989 35.037 -2.048 RESID 126 (V): H 8.149 8.149 8.881 -0.732 RESID 127 (P): HA 4.035 4.035 4.541 -0.506 RESID 127 (P): C 177.766 177.766 177.707 0.059 RESID 127 (P): CA 63.684 63.684 62.822 0.862 RESID 127 (P): CB 32.178 32.178 32.517 -0.338 RESID 128 (G): N 108.618 108.618 108.137 0.481 RESID 128 (G): CA 45.787 45.787 45.401 0.385 RESID 128 (G): H 7.970 7.970 8.743 -0.773 RESID 129 (S): N 113.620 113.620 115.241 -1.621 RESID 129 (S): HA 4.317 4.317 4.685 -0.368 RESID 129 (S): C 180.379 180.379 174.648 5.731 RESID 129 (S): CA 58.566 58.566 57.212 1.354 RESID 129 (S): H 7.952 7.952 8.014 -0.062 RESID 130 (N): N 120.775 120.775 120.817 -0.042 RESID 130 (N): HA 3.964 3.964 4.645 -0.681 RESID 130 (N): C 178.664 178.664 176.956 1.708 RESID 130 (N): CA 57.689 57.689 55.197 2.492 RESID 130 (N): CB 42.288 42.288 38.328 3.959 RESID 130 (N): H 8.300 8.300 8.731 -0.431 RESID 131 (K): N 119.316 119.316 120.037 -0.721 RESID 131 (K): HA 4.095 4.095 4.158 -0.063 RESID 131 (K): C 178.290 178.290 177.706 0.584 RESID 131 (K): CA 59.062 59.062 59.086 -0.024 RESID 131 (K): CB 29.745 29.745 32.270 -2.525 RESID 131 (K): H 7.896 7.896 8.455 -0.559 RESID 132 (K): N 117.523 117.523 117.877 -0.354 RESID 132 (K): C 176.927 176.927 178.531 -1.604 RESID 132 (K): CA 58.555 58.555 58.089 0.466 RESID 132 (K): CB 30.578 30.578 32.026 -1.448 RESID 132 (K): H 7.791 7.791 8.114 -0.323 RESID 133 (K): HA 4.236 4.236 4.144 0.092 RESID 133 (K): C 176.606 176.606 177.670 -1.064 RESID 133 (K): CA 57.225 57.225 58.937 -1.712 RESID 133 (K): CB 33.151 33.151 32.670 0.481 RESID 134 (D): N 120.311 120.311 116.182 4.129 RESID 134 (D): HA 4.584 4.584 4.840 -0.256 RESID 134 (D): C 176.899 176.899 176.319 0.580 RESID 134 (D): CA 54.402 54.402 54.489 -0.087 RESID 134 (D): CB 41.568 41.568 43.270 -1.702 RESID 134 (D): H 8.267 8.267 7.654 0.613 RESID 135 (G): N 108.751 108.751 108.207 0.544 RESID 135 (G): C 174.683 174.683 175.015 -0.332 RESID 135 (G): CA 45.985 45.985 44.698 1.287 RESID 135 (G): H 8.235 8.235 7.534 0.701 RESID 136 (K): N 120.306 120.306 120.976 -0.670 RESID 136 (K): HA 4.279 4.279 4.235 0.044 RESID 136 (K): C 175.145 175.145 175.780 -0.635 RESID 136 (K): CA 56.875 56.875 55.761 1.113 RESID 136 (K): CB 32.987 32.987 30.062 2.925 RESID 136 (K): H 8.148 8.148 8.391 -0.243 RESID 137 (N): N 118.958 118.958 119.420 -0.462 RESID 137 (N): HA 4.707 4.707 4.843 -0.136 RESID 137 (N): C 175.849 175.849 175.464 0.385 RESID 137 (N): CA 53.816 53.816 52.201 1.615 RESID 137 (N): CB 39.070 39.070 41.278 -2.208 RESID 137 (N): H 8.406 8.406 8.031 0.375 RESID 138 (K): N 121.782 121.782 119.954 1.828 RESID 138 (K): HA 4.255 4.255 4.136 0.119 RESID 138 (K): CA 56.641 56.641 57.918 -1.277 RESID 138 (K): CB 32.911 32.911 31.549 1.363 RESID 138 (K): H 8.316 8.316 8.573 -0.257 RESID 139 (E): N 121.053 121.053 120.211 0.842 RESID 139 (E): CA 57.449 57.449 59.670 -2.221 RESID 139 (E): CB 29.983 29.983 28.948 1.035 RESID 139 (E): H 8.459 8.459 8.598 -0.139 RESID 141 (E): N 122.191 122.191 121.334 0.857 RESID 141 (E): HA 4.268 4.268 4.038 0.230 RESID 141 (E): CA 64.025 64.025 59.153 4.872 RESID 141 (E): CB 32.117 32.117 29.592 2.525 RESID 141 (E): H 8.291 8.291 8.395 -0.104 RESID 142 (Y): N 115.802 115.802 118.667 -2.865 RESID 142 (Y): HA 4.996 4.996 4.137 0.859 RESID 142 (Y): C 175.381 175.381 178.352 -2.971 RESID 142 (Y): CA 57.581 57.581 60.596 -3.015 RESID 142 (Y): CB 39.533 39.533 37.970 1.563 RESID 142 (Y): H 7.344 7.344 8.655 -1.311 RESID 143 (K): N 123.473 123.473 119.175 4.298 RESID 143 (K): HA 3.628 3.628 4.107 -0.479 RESID 143 (K): C 177.659 177.659 178.806 -1.147 RESID 143 (K): CA 59.988 59.988 58.853 1.135 RESID 143 (K): CB 32.294 32.294 31.883 0.411 RESID 143 (K): H 7.376 7.376 8.531 -1.155 RESID 144 (E): N 118.799 118.799 119.625 -0.826 RESID 144 (E): HA 4.048 4.048 4.053 -0.005 RESID 144 (E): C 179.583 179.583 178.981 0.602 RESID 144 (E): CA 60.200 60.200 59.716 0.484 RESID 144 (E): CB 29.237 29.237 29.462 -0.225 RESID 144 (E): H 8.558 8.558 8.177 0.381 RESID 145 (S): N 116.121 116.121 115.235 0.886 RESID 145 (S): HA 4.319 4.319 4.189 0.130 RESID 145 (S): C 176.522 176.522 176.794 -0.272 RESID 145 (S): CA 61.990 61.990 61.612 0.378 RESID 145 (S): CB 63.293 63.293 63.095 0.198 RESID 145 (S): H 8.094 8.094 7.977 0.117 RESID 146 (F): N 122.311 122.311 122.131 0.180 RESID 146 (F): HA 4.021 4.021 4.217 -0.196 RESID 146 (F): C 176.001 176.001 177.160 -1.159 RESID 146 (F): CA 62.504 62.504 59.975 2.529 RESID 146 (F): CB 39.861 39.861 38.795 1.066 RESID 146 (F): H 8.536 8.536 8.406 0.130 RESID 147 (N): N 117.908 117.908 117.528 0.380 RESID 147 (N): HA 4.252 4.252 4.212 0.040 RESID 147 (N): C 178.315 178.315 177.400 0.915 RESID 147 (N): CA 56.226 56.226 56.597 -0.371 RESID 147 (N): CB 37.990 37.990 38.358 -0.368 RESID 147 (N): H 8.795 8.795 8.782 0.013 RESID 148 (E): N 119.868 119.868 120.369 -0.501 RESID 148 (E): HA 4.024 4.024 4.065 -0.041 RESID 148 (E): C 179.410 179.410 178.950 0.460 RESID 148 (E): CA 59.710 59.710 59.294 0.416 RESID 148 (E): CB 30.063 30.063 29.499 0.564 RESID 148 (E): H 7.764 7.764 7.889 -0.125 RESID 149 (V): N 119.684 119.684 117.341 2.343 RESID 149 (V): HA 3.544 3.544 3.736 -0.192 RESID 149 (V): C 177.613 177.613 178.051 -0.438 RESID 149 (V): CA 66.977 66.977 66.350 0.627 RESID 149 (V): CB 30.605 30.605 31.198 -0.593 RESID 149 (V): H 7.973 7.973 8.003 -0.030 RESID 150 (V): N 119.782 119.782 120.813 -1.031 RESID 150 (V): HA 3.164 3.164 3.526 -0.362 RESID 150 (V): C 177.499 177.499 178.356 -0.857 RESID 150 (V): CA 68.301 68.301 66.456 1.845 RESID 150 (V): CB 31.483 31.483 30.400 1.083 RESID 150 (V): H 8.452 8.452 8.535 -0.083 RESID 151 (K): N 118.842 118.842 120.077 -1.235 RESID 151 (K): HA 4.024 4.024 4.094 -0.070 RESID 151 (K): C 179.862 179.862 179.324 0.538 RESID 151 (K): CA 59.947 59.947 59.314 0.633 RESID 151 (K): CB 32.481 32.481 32.070 0.411 RESID 151 (K): H 7.595 7.595 7.886 -0.291 RESID 152 (E): N 120.243 120.243 120.025 0.218 RESID 152 (E): HA 4.052 4.052 4.134 -0.082 RESID 152 (E): C 179.528 179.528 178.996 0.532 RESID 152 (E): CA 60.178 60.178 59.022 1.156 RESID 152 (E): CB 29.949 29.949 29.347 0.602 RESID 152 (E): H 7.513 7.513 8.054 -0.541 RESID 153 (V): N 120.596 120.596 119.795 0.801 RESID 153 (V): HA 3.464 3.464 3.876 -0.412 RESID 153 (V): C 177.984 177.984 177.519 0.465 RESID 153 (V): CA 68.047 68.047 65.285 2.762 RESID 153 (V): CB 32.056 32.056 31.578 0.478 RESID 153 (V): H 8.649 8.649 7.889 0.760 RESID 154 (Q): N 118.317 118.317 118.533 -0.216 RESID 154 (Q): HA 3.986 3.986 4.188 -0.202 RESID 154 (Q): C 178.984 178.984 177.022 1.962 RESID 154 (Q): CA 59.716 59.716 58.068 1.648 RESID 154 (Q): CB 28.261 28.261 29.207 -0.946 RESID 154 (Q): H 8.947 8.947 7.839 1.108 RESID 155 (A): N 120.688 120.688 121.662 -0.974 RESID 155 (A): HA 3.484 3.484 4.192 -0.708 RESID 155 (A): C 180.759 180.759 178.395 2.364 RESID 155 (A): CA 55.257 55.257 53.034 2.223 RESID 155 (A): CB 18.446 18.446 19.596 -1.150 RESID 155 (A): H 7.494 7.494 7.913 -0.419 N HA C CA CB H RESID 38 (K): -0.793 0.001 1.035 1.287 1.620 -0.100 RESID 39 (L): 1.369 0.243 0.393 -0.468 -1.115 0.147 RESID 40 (N): 1.698 -0.246 -0.960 1.428 2.373 1.395 RESID 41 (K): -4.272 0.059 0.153 0.638 0.501 -0.328 RESID 42 (K): -0.278 0.111 1.538 0.271 1.302 -0.609 RESID 43 (V): 2.375 -0.560 -0.572 1.563 0.387 1.061 RESID 44 (L): 0.292 0.194 0.423 0.149 0.393 -0.412 RESID 45 (K): 1.012 0.032 -0.388 0.926 0.915 -0.303 RESID 46 (T): -0.125 0.576 -0.222 2.091 0.056 -0.349 RESID 47 (V): 0.319 -0.303 0.616 2.386 0.295 0.744 RESID 48 (K): -0.977 -0.094 ----- 0.410 0.536 -0.782 RESID 49 (K): 2.557 -0.221 0.336 1.409 1.314 -0.420 RESID 50 (A): -0.583 -0.768 0.409 0.037 1.663 -0.153 RESID 51 (S): 3.621 0.539 2.366 1.139 0.075 0.466 RESID 52 (K): 4.808 -0.162 0.228 1.865 -0.395 -0.508 RESID 53 (A): -1.211 -0.172 -1.108 0.881 0.316 -0.495 RESID 54 (K): -4.088 0.095 1.577 0.301 -1.954 0.116 RESID 55 (N): 0.932 0.371 -1.959 -2.807 0.484 0.307 RESID 56 (V): -4.285 0.787 0.698 -1.089 3.202 -0.273 RESID 57 (K): -2.405 -0.005 0.479 -0.081 -0.203 0.509 RESID 58 (R): -1.349 0.293 -0.510 1.137 2.241 0.159 RESID 59 (G): 2.717 ----- -0.981 0.731 ----- -0.040 RESID 60 (V): -1.863 0.399 -0.473 2.060 0.174 -0.407 RESID 61 (K): -1.280 -0.186 1.709 0.680 0.366 -0.299 RESID 62 (E): -1.574 -0.162 0.951 -0.451 1.061 0.311 RESID 63 (V): 2.533 -0.467 -1.037 1.410 0.461 0.023 RESID 64 (V): -2.482 -0.315 -0.718 1.106 0.067 0.383 RESID 65 (K): -1.249 -0.192 -0.136 1.147 0.928 -0.422 RESID 66 (A): -1.049 -0.090 0.188 0.691 1.004 -0.832 RESID 67 (L): 3.577 -0.215 2.716 0.975 0.707 0.652 RESID 68 (R): -3.612 -0.424 0.694 1.355 -0.708 0.077 RESID 69 (K): 1.087 0.061 -0.143 -0.707 0.280 -0.618 RESID 70 (G): 2.264 ----- 1.142 1.096 ----- 0.010 RESID 71 (E): -3.054 -0.249 0.299 2.797 1.470 -0.772 RESID 72 (K): -3.771 0.475 -0.144 0.107 1.294 0.593 RESID 73 (G): -2.759 ----- -1.256 0.953 ----- -1.651 RESID 74 (L): 2.682 0.003 -0.054 -0.270 1.198 0.664 RESID 75 (V): 2.460 0.677 -1.487 2.425 2.673 -0.315 RESID 76 (V): -2.201 0.198 -1.460 -0.196 2.910 0.177 RESID 77 (I): -1.625 -0.728 0.010 2.026 -0.812 -0.297 RESID 78 (A): -0.156 -0.459 -1.074 1.668 0.701 0.208 RESID 79 (G): -7.742 ----- -1.031 -1.043 ----- 0.602 RESID 80 (D): -1.027 0.147 0.994 -1.004 -2.717 0.023 RESID 81 (I): -2.650 -0.291 0.327 -1.099 -1.413 -0.657 RESID 82 (S): -2.718 -0.145 4.583 -0.648 0.401 -0.430 RESID 83 (P): ----- -0.241 ----- -0.300 -1.438 ----- RESID 84 (A): 1.751 -0.250 0.084 0.920 0.469 -0.206 RESID 85 (D): -4.687 -0.238 -0.217 1.373 0.355 -0.438 RESID 86 (V): -4.764 0.259 0.605 -0.249 0.260 0.126 RESID 87 (I): -10.299 0.530 1.618 -2.029 4.823 -0.606 RESID 88 (S): 2.291 -0.067 ----- 2.610 -1.712 -0.251 RESID 89 (H): 1.559 -0.060 0.036 -1.123 1.256 0.560 RESID 90 (I): 1.976 0.924 ----- -3.677 7.403 -0.189 RESID 91 (P): ----- -1.280 -1.941 0.880 0.472 ----- RESID 92 (V): -4.000 -0.145 0.235 0.241 -0.135 -1.036 RESID 93 (L): 1.910 0.109 1.961 -0.205 2.103 -0.894 RESID 94 (C): -1.353 -0.370 1.293 2.922 -0.206 0.253 RESID 95 (E): 1.557 -0.663 3.386 1.474 -0.597 0.376 RESID 96 (D): 2.125 -0.140 0.650 1.288 -0.399 0.470 RESID 97 (H): -0.198 -0.172 -0.283 1.945 -2.446 -0.072 RESID 98 (S): -1.662 -0.093 1.230 0.796 -1.287 -0.226 RESID 99 (V): -1.517 -0.447 0.299 -0.234 -0.561 0.150 RESID 100 (P): ----- -0.257 -1.806 0.078 2.394 ----- RESID 101 (Y): -9.989 1.112 -2.814 -2.792 1.224 -1.833 RESID 102 (I): -12.652 0.331 -1.189 -3.367 1.155 -0.538 RESID 103 (F): -1.900 0.686 2.394 1.555 -0.916 0.098 RESID 104 (I): -2.706 -1.507 1.273 -0.106 -2.095 -0.270 RESID 105 (P): ----- -0.686 1.579 1.729 5.853 ----- RESID 106 (S): -4.376 -0.469 0.340 2.935 -1.167 -0.382 RESID 107 (K): -6.552 0.343 ----- -1.194 -1.371 -0.619 RESID 108 (Q): 5.603 -0.057 ----- -0.617 0.298 -0.147 RESID 109 (D): 0.624 0.014 -0.155 ----- ----- -0.255 RESID 110 (L): 0.516 -0.015 0.150 -1.272 -1.055 -0.389 RESID 111 (G): -0.738 ----- -0.006 -0.235 ----- -0.313 RESID 112 (A): -1.200 -0.010 -0.236 -0.680 0.477 -0.100 RESID 113 (A): 0.321 0.220 -1.974 -1.011 0.407 -0.148 RESID 114 (G): -2.350 ----- ----- -0.350 ----- -0.332 RESID 115 (A): ----- -0.515 0.343 1.435 0.204 ----- RESID 116 (T): -0.317 0.707 ----- -7.404 -3.985 -0.565 RESID 119 (P): ----- -0.419 ----- ----- -0.141 ----- RESID 120 (T): 4.308 ----- 1.186 ----- -0.077 0.172 RESID 121 (S): 0.431 -0.233 -1.138 0.697 0.389 -1.152 RESID 122 (V): -1.552 0.575 -1.705 -1.190 0.401 -0.349 RESID 123 (V): -6.485 0.358 -0.826 -1.646 0.103 0.102 RESID 124 (F): -2.536 0.302 -0.122 -3.045 -0.003 -0.146 RESID 125 (I): -0.238 -0.050 -1.524 1.700 2.454 0.109 RESID 126 (V): 6.448 -0.321 0.387 0.445 -2.048 -0.732 RESID 127 (P): ----- -0.506 0.059 0.862 -0.338 ----- RESID 128 (G): 0.481 ----- ----- 0.385 ----- -0.773 RESID 129 (S): -1.621 -0.368 5.731 1.354 ----- -0.062 RESID 130 (N): -0.042 -0.681 1.708 2.492 3.959 -0.431 RESID 131 (K): -0.721 -0.063 0.584 -0.024 -2.525 -0.559 RESID 132 (K): -0.354 ----- -1.604 0.466 -1.448 -0.323 RESID 133 (K): ----- 0.092 -1.064 -1.712 0.481 ----- RESID 134 (D): 4.129 -0.256 0.580 -0.087 -1.702 0.613 RESID 135 (G): 0.544 ----- -0.332 1.287 ----- 0.701 RESID 136 (K): -0.670 0.044 -0.635 1.113 2.925 -0.243 RESID 137 (N): -0.462 -0.136 0.385 1.615 -2.208 0.375 RESID 138 (K): 1.828 0.119 ----- -1.277 1.363 -0.257 RESID 139 (E): 0.842 ----- ----- -2.221 1.035 -0.139 RESID 141 (E): 0.857 0.230 ----- 4.872 2.525 -0.104 RESID 142 (Y): -2.865 0.859 -2.971 -3.015 1.563 -1.311 RESID 143 (K): 4.298 -0.479 -1.147 1.135 0.411 -1.155 RESID 144 (E): -0.826 -0.005 0.602 0.484 -0.225 0.381 RESID 145 (S): 0.886 0.130 -0.272 0.378 0.198 0.117 RESID 146 (F): 0.180 -0.196 -1.159 2.529 1.066 0.130 RESID 147 (N): 0.380 0.040 0.915 -0.371 -0.368 0.013 RESID 148 (E): -0.501 -0.041 0.460 0.416 0.564 -0.125 RESID 149 (V): 2.343 -0.192 -0.438 0.627 -0.593 -0.030 RESID 150 (V): -1.031 -0.362 -0.857 1.845 1.083 -0.083 RESID 151 (K): -1.235 -0.070 0.538 0.633 0.411 -0.291 RESID 152 (E): 0.218 -0.082 0.532 1.156 0.602 -0.541 RESID 153 (V): 0.801 -0.412 0.465 2.762 0.478 0.760 RESID 154 (Q): -0.216 -0.202 1.962 1.648 -0.946 1.108 RESID 155 (A): -0.974 -0.708 2.364 2.223 -1.150 -0.419 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 108 Average Difference: 0.630 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 121 Average Difference: 0.029 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.455 ppm Count: 103 Average Difference: -0.123 +/- 1.457 ppm DATA CS_STAT_INFO CA RMS: 1.705 ppm Count: 113 Average Difference: -0.406 +/- 1.663 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 106 Average Difference: -0.406 +/- 1.671 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 108 Average Difference: 0.150 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.546 1.390 RESID 37 (K): HA 4.053 4.053 4.137 -0.084 RESID 37 (K): C 172.929 172.929 177.861 -4.932 RESID 37 (K): CA 60.975 60.975 58.624 2.351 RESID 37 (K): CB 32.607 32.607 32.211 0.396 RESID 37 (K): H 7.564 7.564 8.473 -0.909 RESID 38 (K): N 118.300 118.300 118.810 -0.510 RESID 38 (K): HA 4.045 4.045 4.027 0.018 RESID 38 (K): C 179.361 179.361 178.391 0.970 RESID 38 (K): CA 59.930 59.930 58.720 1.210 RESID 38 (K): CB 32.885 32.885 31.649 1.236 RESID 38 (K): H 8.234 8.234 8.196 0.038 RESID 39 (L): N 122.081 122.081 121.314 0.767 RESID 39 (L): HA 4.135 4.135 3.885 0.250 RESID 39 (L): C 178.433 178.433 178.130 0.303 RESID 39 (L): CA 57.726 57.726 57.962 -0.236 RESID 39 (L): CB 40.588 40.588 41.628 -1.040 RESID 39 (L): H 7.856 7.856 7.836 0.020 RESID 40 (N): N 118.758 118.758 115.920 2.838 RESID 40 (N): HA 3.994 3.994 4.230 -0.236 RESID 40 (N): C 176.246 176.246 177.450 -1.204 RESID 40 (N): CA 57.843 57.843 56.358 1.485 RESID 40 (N): CB 40.430 40.430 38.458 1.972 RESID 40 (N): H 9.241 9.241 7.947 1.294 RESID 41 (K): N 115.665 115.665 120.739 -5.074 RESID 41 (K): HA 3.929 3.929 3.919 0.010 RESID 41 (K): C 179.318 179.318 178.886 0.432 RESID 41 (K): CA 60.130 60.130 60.000 0.130 RESID 41 (K): CB 32.580 32.580 32.517 0.062 RESID 41 (K): H 7.239 7.239 7.993 -0.754 RESID 42 (K): N 119.038 119.038 119.002 0.036 RESID 42 (K): HA 4.037 4.037 4.034 0.003 RESID 42 (K): C 180.428 180.428 179.096 1.332 RESID 42 (K): CA 60.178 60.178 59.094 1.084 RESID 42 (K): CB 33.670 33.670 32.111 1.559 RESID 42 (K): H 7.358 7.358 7.887 -0.529 RESID 43 (V): N 122.489 122.489 119.016 3.473 RESID 43 (V): HA 3.263 3.263 3.704 -0.441 RESID 43 (V): C 177.823 177.823 178.114 -0.291 RESID 43 (V): CA 67.836 67.836 67.039 0.797 RESID 43 (V): CB 31.523 31.523 31.483 0.040 RESID 43 (V): H 9.167 9.167 8.165 1.002 RESID 44 (L): N 119.740 119.740 118.429 1.311 RESID 44 (L): HA 3.964 3.964 3.975 -0.011 RESID 44 (L): C 179.700 179.700 178.929 0.771 RESID 44 (L): CA 58.742 58.742 58.555 0.187 RESID 44 (L): CB 41.239 41.239 41.210 0.029 RESID 44 (L): H 8.437 8.437 8.220 0.217 RESID 45 (K): N 119.832 119.832 119.283 0.549 RESID 45 (K): HA 4.013 4.013 4.135 -0.122 RESID 45 (K): C 178.847 178.847 179.337 -0.490 RESID 45 (K): CA 60.146 60.146 59.085 1.061 RESID 45 (K): CB 32.583 32.583 31.675 0.908 RESID 45 (K): H 7.857 7.857 8.296 -0.439 RESID 46 (T): N 116.695 116.695 117.681 -0.986 RESID 46 (T): HA 4.327 4.327 4.120 0.207 RESID 46 (T): C 176.211 176.211 176.464 -0.253 RESID 46 (T): CA 68.237 68.237 67.424 0.813 RESID 46 (T): CB 68.312 68.312 68.925 -0.613 RESID 46 (T): H 7.796 7.796 8.180 -0.384 RESID 47 (V): N 122.013 122.013 121.637 0.376 RESID 47 (V): HA 3.235 3.235 3.914 -0.679 RESID 47 (V): C 177.909 177.909 177.236 0.673 RESID 47 (V): CA 67.838 67.838 65.575 2.263 RESID 47 (V): CB 31.706 31.706 31.673 0.033 RESID 47 (V): H 8.762 8.762 8.239 0.523 RESID 48 (K): N 118.035 118.035 119.511 -1.476 RESID 48 (K): HA 3.828 3.828 4.034 -0.206 RESID 48 (K): CA 59.960 59.960 58.908 1.052 RESID 48 (K): CB 32.837 32.837 32.034 0.803 RESID 48 (K): H 7.492 7.492 7.933 -0.441 RESID 49 (K): N 120.565 120.565 118.305 2.260 RESID 49 (K): HA 3.952 3.952 4.089 -0.137 RESID 49 (K): C 179.608 179.608 178.445 1.163 RESID 49 (K): CA 59.950 59.950 58.917 1.032 RESID 49 (K): CB 33.723 33.723 32.890 0.833 RESID 49 (K): H 7.498 7.498 7.932 -0.434 RESID 50 (A): N 122.192 122.192 121.124 1.068 RESID 50 (A): HA 3.467 3.467 3.757 -0.290 RESID 50 (A): C 179.970 179.970 179.198 0.772 RESID 50 (A): CA 54.950 54.950 54.063 0.887 RESID 50 (A): CB 19.270 19.270 17.510 1.760 RESID 50 (A): H 8.529 8.529 7.873 0.656 RESID 51 (S): N 116.624 116.624 114.025 2.599 RESID 51 (S): HA 4.696 4.696 4.105 0.591 RESID 51 (S): C 178.705 178.705 175.853 2.852 RESID 51 (S): CA 62.206 62.206 61.730 0.476 RESID 51 (S): CB 62.918 62.918 62.808 0.110 RESID 51 (S): H 8.542 8.542 8.015 0.527 RESID 52 (K): N 124.866 124.866 119.991 4.875 RESID 52 (K): HA 4.051 4.051 4.233 -0.182 RESID 52 (K): C 177.563 177.563 177.043 0.520 RESID 52 (K): CA 59.290 59.290 57.563 1.727 RESID 52 (K): CB 32.104 32.104 32.698 -0.594 RESID 52 (K): H 7.553 7.553 7.398 0.155 RESID 53 (A): N 118.801 118.801 120.472 -1.671 RESID 53 (A): HA 4.280 4.280 4.264 0.016 RESID 53 (A): C 175.253 175.253 176.447 -1.194 RESID 53 (A): CA 52.222 52.222 51.477 0.745 RESID 53 (A): CB 19.566 19.566 19.447 0.119 RESID 53 (A): H 7.092 7.092 7.408 -0.316 RESID 54 (K): N 112.119 112.119 115.649 -3.530 RESID 54 (K): HA 4.027 4.027 3.948 0.079 RESID 54 (K): C 177.191 177.191 174.744 2.447 RESID 54 (K): CA 57.435 57.435 57.147 0.288 RESID 54 (K): CB 28.420 28.420 30.165 -1.745 RESID 54 (K): H 7.644 7.644 7.641 0.003 RESID 55 (N): N 116.236 116.236 114.752 1.484 RESID 55 (N): HA 5.090 5.090 4.846 0.244 RESID 55 (N): C 173.176 173.176 174.505 -1.329 RESID 55 (N): CA 51.617 51.617 53.636 -2.019 RESID 55 (N): CB 40.642 40.642 41.362 -0.720 RESID 55 (N): H 8.099 8.099 7.839 0.260 RESID 56 (V): N 115.268 115.268 119.973 -4.705 RESID 56 (V): HA 4.864 4.864 4.091 0.773 RESID 56 (V): C 175.526 175.526 174.782 0.744 RESID 56 (V): CA 61.314 61.314 62.541 -1.227 RESID 56 (V): CB 35.532 35.532 32.300 3.232 RESID 56 (V): H 7.621 7.621 7.857 -0.236 RESID 57 (K): N 126.903 126.903 129.311 -2.408 RESID 57 (K): HA 4.682 4.682 4.677 0.005 RESID 57 (K): C 175.564 175.564 175.019 0.545 RESID 57 (K): CA 54.694 54.694 54.417 0.277 RESID 57 (K): CB 33.975 33.975 34.276 -0.301 RESID 57 (K): H 9.006 9.006 8.536 0.470 RESID 58 (R): N 122.053 122.053 123.282 -1.229 RESID 58 (R): HA 4.850 4.850 4.552 0.298 RESID 58 (R): C 176.136 176.136 176.629 -0.493 RESID 58 (R): CA 56.100 56.100 55.009 1.091 RESID 58 (R): CB 33.752 33.752 31.482 2.270 RESID 58 (R): H 8.994 8.994 8.840 0.154 RESID 59 (G): N 110.836 110.836 107.730 3.106 RESID 59 (G): C 173.053 173.053 174.448 -1.395 RESID 59 (G): CA 45.028 45.028 44.336 0.692 RESID 59 (G): H 8.205 8.205 8.048 0.157 RESID 60 (V): N 119.573 119.573 118.727 0.846 RESID 60 (V): HA 4.117 4.117 3.849 0.268 RESID 60 (V): C 176.366 176.366 177.048 -0.682 RESID 60 (V): CA 67.542 67.542 65.265 2.277 RESID 60 (V): CB 32.147 32.147 32.191 -0.044 RESID 60 (V): H 8.219 8.219 8.360 -0.141 RESID 61 (K): N 117.987 117.987 119.955 -1.968 RESID 61 (K): HA 3.896 3.896 4.150 -0.254 RESID 61 (K): C 180.230 180.230 178.521 1.709 RESID 61 (K): CA 60.492 60.492 59.164 1.328 RESID 61 (K): CB 32.356 32.356 31.770 0.586 RESID 61 (K): H 8.112 8.112 8.386 -0.274 RESID 62 (E): N 117.610 117.610 118.938 -1.328 RESID 62 (E): HA 3.937 3.937 4.144 -0.207 RESID 62 (E): C 180.103 180.103 179.205 0.898 RESID 62 (E): CA 59.119 59.119 59.263 -0.144 RESID 62 (E): CB 30.052 30.052 29.276 0.776 RESID 62 (E): H 8.493 8.493 8.206 0.287 RESID 63 (V): N 120.585 120.585 117.855 2.730 RESID 63 (V): HA 3.478 3.478 4.058 -0.580 RESID 63 (V): C 176.970 176.970 178.037 -1.067 RESID 63 (V): CA 68.197 68.197 66.588 1.609 RESID 63 (V): CB 31.632 31.632 31.757 -0.125 RESID 63 (V): H 8.241 8.241 8.308 -0.067 RESID 64 (V): N 118.622 118.622 120.465 -1.843 RESID 64 (V): HA 3.333 3.333 3.839 -0.506 RESID 64 (V): C 177.709 177.709 177.844 -0.135 RESID 64 (V): CA 67.751 67.751 65.896 1.855 RESID 64 (V): CB 31.553 31.553 31.337 0.216 RESID 64 (V): H 8.510 8.510 8.079 0.431 RESID 65 (K): N 118.138 118.138 119.353 -1.215 RESID 65 (K): HA 3.855 3.855 4.058 -0.203 RESID 65 (K): C 178.693 178.693 178.745 -0.052 RESID 65 (K): CA 59.986 59.986 59.009 0.977 RESID 65 (K): CB 32.800 32.800 31.969 0.831 RESID 65 (K): H 7.533 7.533 7.997 -0.464 RESID 66 (A): N 120.585 120.585 121.399 -0.814 RESID 66 (A): HA 4.049 4.049 4.269 -0.220 RESID 66 (A): C 179.745 179.745 179.277 0.468 RESID 66 (A): CA 55.288 55.288 54.391 0.897 RESID 66 (A): CB 19.207 19.207 18.183 1.024 RESID 66 (A): H 7.489 7.489 7.986 -0.497 RESID 67 (L): N 119.402 119.402 116.512 2.890 RESID 67 (L): HA 3.976 3.976 4.193 -0.217 RESID 67 (L): C 180.917 180.917 178.555 2.362 RESID 67 (L): CA 58.115 58.115 56.703 1.412 RESID 67 (L): CB 42.554 42.554 42.107 0.447 RESID 67 (L): H 8.332 8.332 7.563 0.769 RESID 68 (R): N 116.408 116.408 120.553 -4.145 RESID 68 (R): HA 3.787 3.787 4.108 -0.321 RESID 68 (R): C 178.472 178.472 177.946 0.526 RESID 68 (R): CA 59.581 59.581 58.560 1.021 RESID 68 (R): CB 29.946 29.946 30.335 -0.389 RESID 68 (R): H 8.147 8.147 7.791 0.356 RESID 69 (K): N 117.866 117.866 117.696 0.170 RESID 69 (K): HA 4.232 4.232 4.266 -0.034 RESID 69 (K): C 177.005 177.005 177.438 -0.433 RESID 69 (K): CA 56.788 56.788 55.644 1.144 RESID 69 (K): CB 33.008 33.008 32.194 0.813 RESID 69 (K): H 7.606 7.606 8.023 -0.417 RESID 70 (G): N 106.799 106.799 106.563 0.236 RESID 70 (G): C 175.547 175.547 174.178 1.369 RESID 70 (G): CA 45.969 45.969 45.258 0.711 RESID 70 (G): H 7.678 7.678 8.383 -0.705 RESID 71 (E): N 119.492 119.492 120.513 -1.021 RESID 71 (E): HA 4.199 4.199 4.196 0.003 RESID 71 (E): C 175.625 175.625 174.875 0.750 RESID 71 (E): CA 57.696 57.696 55.421 2.275 RESID 71 (E): CB 29.620 29.620 28.020 1.600 RESID 71 (E): H 7.686 7.686 8.270 -0.584 RESID 72 (K): N 118.433 118.433 122.402 -3.969 RESID 72 (K): HA 4.863 4.863 4.380 0.483 RESID 72 (K): C 175.983 175.983 176.224 -0.241 RESID 72 (K): CA 54.299 54.299 54.212 0.087 RESID 72 (K): CB 35.140 35.140 33.997 1.143 RESID 72 (K): H 8.202 8.202 7.651 0.551 RESID 73 (G): N 104.719 104.719 107.382 -2.663 RESID 73 (G): C 172.071 172.071 173.407 -1.336 RESID 73 (G): CA 46.798 46.798 45.900 0.898 RESID 73 (G): H 7.214 7.214 8.897 -1.683 RESID 74 (L): N 125.471 125.471 123.247 2.224 RESID 74 (L): HA 4.992 4.992 4.960 0.032 RESID 74 (L): C 174.651 174.651 174.788 -0.137 RESID 74 (L): CA 54.686 54.686 54.837 -0.151 RESID 74 (L): CB 47.360 47.360 45.854 1.506 RESID 74 (L): H 8.930 8.930 8.272 0.658 RESID 75 (V): N 130.975 130.975 127.704 3.271 RESID 75 (V): HA 4.649 4.649 3.901 0.748 RESID 75 (V): C 173.868 173.868 175.387 -1.519 RESID 75 (V): CA 62.513 62.513 61.363 1.150 RESID 75 (V): CB 32.856 32.856 30.760 2.096 RESID 75 (V): H 8.549 8.549 8.880 -0.331 RESID 76 (V): N 127.452 127.452 128.407 -0.955 RESID 76 (V): HA 4.645 4.645 4.477 0.168 RESID 76 (V): C 173.931 173.931 175.583 -1.652 RESID 76 (V): CA 61.015 61.015 61.906 -0.891 RESID 76 (V): CB 33.844 33.844 31.361 2.483 RESID 76 (V): H 8.754 8.754 8.392 0.362 RESID 77 (I): N 126.301 126.301 127.988 -1.687 RESID 77 (I): HA 4.455 4.455 5.102 -0.647 RESID 77 (I): C 174.965 174.965 175.037 -0.072 RESID 77 (I): CA 59.842 59.842 57.637 2.205 RESID 77 (I): CB 40.257 40.257 40.729 -0.472 RESID 77 (I): H 8.530 8.530 8.879 -0.349 RESID 78 (A): N 128.716 128.716 128.920 -0.204 RESID 78 (A): HA 4.469 4.469 4.854 -0.385 RESID 78 (A): C 177.979 177.979 179.014 -1.035 RESID 78 (A): CA 52.398 52.398 50.803 1.595 RESID 78 (A): CB 19.600 19.600 18.847 0.753 RESID 78 (A): H 8.538 8.538 8.182 0.356 RESID 79 (G): N 104.343 104.343 112.095 -7.752 RESID 79 (G): C 173.472 173.472 174.854 -1.382 RESID 79 (G): CA 46.239 46.239 46.980 -0.741 RESID 79 (G): H 9.090 9.090 8.383 0.707 RESID 80 (D): N 118.154 118.154 119.377 -1.223 RESID 80 (D): HA 4.855 4.855 4.568 0.287 RESID 80 (D): C 176.500 176.500 175.619 0.881 RESID 80 (D): CA 52.804 52.804 55.017 -2.213 RESID 80 (D): CB 39.410 39.410 41.408 -1.998 RESID 80 (D): H 8.603 8.603 8.531 0.072 RESID 81 (I): N 118.477 118.477 121.383 -2.906 RESID 81 (I): HA 4.073 4.073 4.293 -0.220 RESID 81 (I): C 173.822 173.822 173.844 -0.022 RESID 81 (I): CA 59.882 59.882 60.669 -0.787 RESID 81 (I): CB 39.136 39.136 39.586 -0.450 RESID 81 (I): H 6.846 6.846 7.476 -0.630 RESID 82 (S): N 117.552 117.552 121.625 -4.073 RESID 82 (S): HA 4.628 4.628 4.749 -0.121 RESID 82 (S): C 176.920 176.920 172.761 4.159 RESID 82 (S): CA 55.444 55.444 55.457 -0.013 RESID 82 (S): CB 65.268 65.268 64.016 1.252 RESID 82 (S): H 7.774 7.774 8.395 -0.621 RESID 83 (P): HA 4.259 4.259 4.521 -0.262 RESID 83 (P): CA 62.312 62.312 62.570 -0.258 RESID 83 (P): CB 30.564 30.564 32.279 -1.715 RESID 84 (A): N 122.207 122.207 120.255 1.952 RESID 84 (A): HA 3.978 3.978 4.153 -0.175 RESID 84 (A): C 178.699 178.699 177.875 0.824 RESID 84 (A): CA 54.704 54.704 53.595 1.109 RESID 84 (A): CB 19.393 19.393 18.259 1.134 RESID 84 (A): H 8.091 8.091 8.380 -0.289 RESID 85 (D): N 113.440 113.440 120.198 -6.758 RESID 85 (D): HA 4.338 4.338 4.551 -0.213 RESID 85 (D): C 177.723 177.723 178.449 -0.726 RESID 85 (D): CA 56.203 56.203 56.256 -0.053 RESID 85 (D): CB 40.562 40.562 40.668 -0.106 RESID 85 (D): H 8.148 8.148 8.304 -0.156 RESID 86 (V): N 116.604 116.604 117.613 -1.009 RESID 86 (V): HA 3.925 3.925 3.841 0.084 RESID 86 (V): C 176.966 176.966 177.359 -0.393 RESID 86 (V): CA 65.241 65.241 65.897 -0.656 RESID 86 (V): CB 32.467 32.467 30.896 1.571 RESID 86 (V): H 7.538 7.538 8.018 -0.480 RESID 87 (I): N 108.211 108.211 119.202 -10.991 RESID 87 (I): HA 4.565 4.565 3.875 0.690 RESID 87 (I): C 178.116 178.116 177.463 0.653 RESID 87 (I): CA 60.165 60.165 62.635 -2.470 RESID 87 (I): CB 41.048 41.048 35.977 5.071 RESID 87 (I): H 7.283 7.283 7.666 -0.383 RESID 88 (S): N 116.088 116.088 115.289 0.799 RESID 88 (S): HA 4.538 4.538 4.414 0.124 RESID 88 (S): CA 61.852 61.852 60.715 1.137 RESID 88 (S): CB 62.604 62.604 64.156 -1.552 RESID 88 (S): H 7.845 7.845 7.701 0.144 RESID 89 (H): N 121.004 121.004 122.344 -1.340 RESID 89 (H): HA 4.590 4.590 4.426 0.164 RESID 89 (H): C 176.530 176.530 177.381 -0.851 RESID 89 (H): CA 56.554 56.554 58.199 -1.645 RESID 89 (H): CB 33.261 33.261 30.485 2.776 RESID 89 (H): H 8.450 8.450 8.158 0.292 RESID 90 (I): N 123.909 123.909 121.514 2.395 RESID 90 (I): HA 4.583 4.583 3.658 0.925 RESID 90 (I): CA 62.230 62.230 66.287 -4.058 RESID 90 (I): CB 42.418 42.418 34.855 7.563 RESID 90 (I): H 8.142 8.142 8.716 -0.574 RESID 91 (P): HA 2.974 2.974 4.333 -1.359 RESID 91 (P): C 177.132 177.132 179.228 -2.096 RESID 91 (P): CA 66.917 66.917 65.745 1.172 RESID 91 (P): CB 31.519 31.519 31.208 0.311 RESID 92 (V): N 114.761 114.761 119.415 -4.654 RESID 92 (V): HA 3.570 3.570 3.786 -0.216 RESID 92 (V): C 177.995 177.995 178.190 -0.195 RESID 92 (V): CA 66.358 66.358 66.636 -0.278 RESID 92 (V): CB 31.694 31.694 31.671 0.023 RESID 92 (V): H 6.505 6.505 7.330 -0.825 RESID 93 (L): N 120.572 120.572 118.990 1.582 RESID 93 (L): HA 4.200 4.200 4.171 0.029 RESID 93 (L): C 180.452 180.452 178.648 1.804 RESID 93 (L): CA 57.938 57.938 58.514 -0.576 RESID 93 (L): CB 43.394 43.394 40.813 2.581 RESID 93 (L): H 7.432 7.432 8.604 -1.172 RESID 94 (C): N 117.330 117.330 118.540 -1.210 RESID 94 (C): HA 3.827 3.827 4.184 -0.357 RESID 94 (C): C 177.986 177.986 176.975 1.011 RESID 94 (C): CA 65.483 65.483 63.060 2.423 RESID 94 (C): CB 26.552 26.552 27.455 -0.903 RESID 94 (C): H 8.423 8.423 8.145 0.278 RESID 95 (E): N 120.766 120.766 119.240 1.526 RESID 95 (E): HA 3.512 3.512 4.166 -0.654 RESID 95 (E): C 180.736 180.736 177.239 3.497 RESID 95 (E): CA 59.909 59.909 58.526 1.383 RESID 95 (E): CB 29.108 29.108 29.548 -0.440 RESID 95 (E): H 8.237 8.237 7.997 0.240 RESID 96 (D): N 120.591 120.591 118.641 1.950 RESID 96 (D): HA 4.311 4.311 4.572 -0.261 RESID 96 (D): C 178.004 178.004 177.522 0.482 RESID 96 (D): CA 57.549 57.549 56.051 1.498 RESID 96 (D): CB 41.083 41.083 41.503 -0.420 RESID 96 (D): H 8.345 8.345 7.928 0.417 RESID 97 (H): N 115.844 115.844 115.646 0.198 RESID 97 (H): HA 4.575 4.575 4.812 -0.237 RESID 97 (H): C 173.728 173.728 174.321 -0.593 RESID 97 (H): CA 57.418 57.418 55.783 1.635 RESID 97 (H): CB 30.067 30.067 32.198 -2.131 RESID 97 (H): H 7.663 7.663 7.918 -0.255 RESID 98 (S): N 114.813 114.813 113.209 1.604 RESID 98 (S): HA 4.097 4.097 4.145 -0.048 RESID 98 (S): C 173.789 173.789 173.871 -0.082 RESID 98 (S): CA 59.255 59.255 58.609 0.646 RESID 98 (S): CB 61.602 61.602 61.084 0.518 RESID 98 (S): H 7.861 7.861 8.058 -0.197 RESID 99 (V): N 123.227 123.227 121.905 1.322 RESID 99 (V): HA 4.157 4.157 4.202 -0.045 RESID 99 (V): C 174.345 174.345 174.832 -0.487 RESID 99 (V): CA 58.923 58.923 61.852 -2.929 RESID 99 (V): CB 35.133 35.133 33.203 1.930 RESID 99 (V): H 8.603 8.603 7.396 1.207 RESID 100 (P): HA 4.260 4.260 4.448 -0.188 RESID 100 (P): C 173.335 173.335 175.179 -1.844 RESID 100 (P): CA 63.165 63.165 63.015 0.150 RESID 100 (P): CB 32.083 32.083 30.109 1.974 RESID 101 (Y): N 114.840 114.840 124.898 -10.058 RESID 101 (Y): HA 5.900 5.900 4.748 1.151 RESID 101 (Y): C 170.503 170.503 173.210 -2.707 RESID 101 (Y): CA 53.986 53.986 56.615 -2.629 RESID 101 (Y): CB 41.998 41.998 40.735 1.263 RESID 101 (Y): H 6.219 6.219 7.985 -1.766 RESID 102 (I): N 112.118 112.118 124.122 -12.004 RESID 102 (I): HA 4.488 4.488 4.055 0.433 RESID 102 (I): C 171.963 171.963 173.220 -1.257 RESID 102 (I): CA 55.343 55.343 58.631 -3.288 RESID 102 (I): CB 43.317 43.317 42.046 1.271 RESID 102 (I): H 7.954 7.954 8.637 -0.683 RESID 103 (F): N 122.272 122.272 123.430 -1.158 RESID 103 (F): HA 5.945 5.945 5.301 0.644 RESID 103 (F): C 176.374 176.374 174.141 2.233 RESID 103 (F): CA 56.520 56.520 55.201 1.319 RESID 103 (F): CB 40.518 40.518 41.226 -0.708 RESID 103 (F): H 8.087 8.087 7.593 0.494 RESID 104 (I): N 114.672 114.672 115.645 -0.973 RESID 104 (I): HA 2.991 2.991 4.740 -1.749 RESID 104 (I): C 175.387 175.387 173.975 1.412 RESID 104 (I): CA 57.903 57.903 58.255 -0.352 RESID 104 (I): CB 38.207 38.207 40.129 -1.922 RESID 104 (I): H 8.847 8.847 9.041 -0.194 RESID 105 (P): HA 3.918 3.918 4.626 -0.708 RESID 105 (P): C 177.442 177.442 176.130 1.312 RESID 105 (P): CA 64.823 64.823 63.149 1.674 RESID 105 (P): CB 35.906 35.906 30.246 5.660 RESID 106 (S): N 113.113 113.113 118.185 -5.072 RESID 106 (S): HA 4.261 4.261 4.677 -0.416 RESID 106 (S): C 175.111 175.111 174.381 0.730 RESID 106 (S): CA 60.111 60.111 57.843 2.268 RESID 106 (S): CB 63.687 63.687 65.329 -1.642 RESID 106 (S): H 7.904 7.904 8.184 -0.280 RESID 107 (K): N 119.830 119.830 124.707 -4.877 RESID 107 (K): HA 4.187 4.187 3.931 0.256 RESID 107 (K): CA 58.783 58.783 60.033 -1.250 RESID 107 (K): CB 30.951 30.951 32.408 -1.457 RESID 107 (K): H 8.314 8.314 8.759 -0.445 RESID 108 (Q): N 123.860 123.860 118.589 5.271 RESID 108 (Q): HA 4.001 4.001 4.025 -0.024 RESID 108 (Q): CA 58.831 58.831 59.285 -0.454 RESID 108 (Q): CB 28.451 28.451 27.715 0.736 RESID 108 (Q): H 8.510 8.510 8.576 -0.066 RESID 109 (D): N 121.145 121.145 119.597 1.548 RESID 109 (D): HA 4.389 4.389 4.340 0.049 RESID 109 (D): C 178.552 178.552 178.944 -0.392 RESID 109 (D): H 7.966 7.966 7.680 0.286 RESID 110 (L): N 121.098 121.098 120.659 0.439 RESID 110 (L): HA 3.955 3.955 3.952 0.003 RESID 110 (L): C 178.953 178.953 179.006 -0.053 RESID 110 (L): CA 56.538 56.538 57.748 -1.210 RESID 110 (L): CB 40.845 40.845 41.990 -1.145 RESID 110 (L): H 7.932 7.932 8.192 -0.260 RESID 111 (G): N 105.659 105.659 106.896 -1.237 RESID 111 (G): C 175.510 175.510 175.372 0.138 RESID 111 (G): CA 47.037 47.037 46.719 0.318 RESID 111 (G): H 8.006 8.006 8.423 -0.417 RESID 112 (A): N 122.987 122.987 124.248 -1.261 RESID 112 (A): HA 4.112 4.112 3.933 0.179 RESID 112 (A): C 179.350 179.350 179.638 -0.288 RESID 112 (A): CA 53.930 53.930 54.833 -0.903 RESID 112 (A): CB 18.727 18.727 18.491 0.236 RESID 112 (A): H 7.824 7.824 7.932 -0.108 RESID 113 (A): N 121.466 121.466 119.753 1.713 RESID 113 (A): HA 4.189 4.189 4.100 0.089 RESID 113 (A): C 177.368 177.368 178.779 -1.411 RESID 113 (A): CA 53.750 53.750 54.187 -0.437 RESID 113 (A): CB 19.231 19.231 19.254 -0.023 RESID 113 (A): H 7.785 7.785 7.946 -0.161 RESID 114 (G): N 104.016 104.016 103.416 0.600 RESID 114 (G): CA 45.256 45.256 43.983 1.273 RESID 114 (G): H 7.742 7.742 7.873 -0.131 RESID 115 (A): HA 4.100 4.100 4.043 0.057 RESID 115 (A): C 176.526 176.526 176.189 0.337 RESID 115 (A): CA 53.482 53.482 52.124 1.358 RESID 115 (A): CB 19.825 19.825 17.562 2.263 RESID 116 (T): N 116.236 116.236 115.551 0.685 RESID 116 (T): HA 4.718 4.718 4.107 0.611 RESID 116 (T): CA 57.275 57.275 62.347 -5.072 RESID 116 (T): CB 64.878 64.878 69.270 -4.392 RESID 116 (T): H 8.068 8.068 8.138 -0.070 RESID 119 (P): HA 4.072 4.072 4.567 -0.495 RESID 119 (P): CB 32.154 32.154 32.007 0.147 RESID 120 (T): N 119.680 119.680 119.360 0.320 RESID 120 (T): C 175.333 175.333 174.186 1.147 RESID 120 (T): CB 71.769 71.769 71.096 0.673 RESID 120 (T): H 8.002 8.002 7.935 0.067 RESID 121 (S): N 115.589 115.589 114.529 1.060 RESID 121 (S): HA 4.325 4.325 4.623 -0.298 RESID 121 (S): C 172.929 172.929 173.253 -0.324 RESID 121 (S): CA 59.722 59.722 59.105 0.617 RESID 121 (S): CB 64.608 64.608 64.300 0.308 RESID 121 (S): H 7.335 7.335 8.490 -1.155 RESID 122 (V): N 116.044 116.044 119.516 -3.472 RESID 122 (V): HA 5.200 5.200 4.526 0.674 RESID 122 (V): C 172.465 172.465 174.157 -1.692 RESID 122 (V): CA 59.819 59.819 60.355 -0.536 RESID 122 (V): CB 33.368 33.368 31.959 1.409 RESID 122 (V): H 7.152 7.152 7.545 -0.393 RESID 123 (V): N 119.350 119.350 126.191 -6.841 RESID 123 (V): HA 5.091 5.091 4.730 0.361 RESID 123 (V): C 173.214 173.214 174.216 -1.002 RESID 123 (V): CA 59.219 59.219 61.045 -1.826 RESID 123 (V): CB 36.362 36.362 36.229 0.133 RESID 123 (V): H 8.851 8.851 8.641 0.210 RESID 124 (F): N 122.568 122.568 124.933 -2.365 RESID 124 (F): HA 5.613 5.613 5.267 0.346 RESID 124 (F): C 174.887 174.887 174.857 0.030 RESID 124 (F): CA 52.961 52.961 56.146 -3.185 RESID 124 (F): CB 42.788 42.788 43.148 -0.360 RESID 124 (F): H 9.051 9.051 9.236 -0.185 RESID 125 (I): N 127.707 127.707 127.276 0.431 RESID 125 (I): HA 4.264 4.264 4.363 -0.099 RESID 125 (I): C 173.870 173.870 175.740 -1.870 RESID 125 (I): CA 61.789 61.789 59.720 2.069 RESID 125 (I): CB 39.785 39.785 38.081 1.704 RESID 125 (I): H 9.477 9.477 9.492 -0.015 RESID 126 (V): N 126.579 126.579 121.501 5.078 RESID 126 (V): HA 4.566 4.566 4.744 -0.178 RESID 126 (V): C 173.829 173.829 173.513 0.316 RESID 126 (V): CA 58.701 58.701 58.393 0.308 RESID 126 (V): CB 32.989 32.989 32.032 0.957 RESID 126 (V): H 8.149 8.149 9.001 -0.852 RESID 127 (P): HA 4.035 4.035 4.547 -0.512 RESID 127 (P): C 177.766 177.766 177.276 0.490 RESID 127 (P): CA 63.684 63.684 62.801 0.883 RESID 127 (P): CB 32.178 32.178 32.179 -0.001 RESID 128 (G): N 108.618 108.618 109.889 -1.271 RESID 128 (G): CA 45.787 45.787 44.729 1.058 RESID 128 (G): H 7.970 7.970 8.341 -0.370 RESID 129 (S): N 113.620 113.620 114.339 -0.719 RESID 129 (S): HA 4.317 4.317 4.474 -0.157 RESID 129 (S): C 180.379 180.379 176.231 4.148 RESID 129 (S): CA 58.566 58.566 59.304 -0.738 RESID 129 (S): H 7.952 7.952 8.253 -0.301 RESID 130 (N): N 120.775 120.775 119.950 0.825 RESID 130 (N): HA 3.964 3.964 4.562 -0.598 RESID 130 (N): C 178.664 178.664 176.979 1.685 RESID 130 (N): CA 57.689 57.689 55.550 2.139 RESID 130 (N): CB 42.288 42.288 37.990 4.298 RESID 130 (N): H 8.300 8.300 8.644 -0.344 RESID 131 (K): N 119.316 119.316 119.471 -0.155 RESID 131 (K): HA 4.095 4.095 4.188 -0.093 RESID 131 (K): C 178.290 178.290 177.753 0.537 RESID 131 (K): CA 59.062 59.062 58.456 0.606 RESID 131 (K): CB 29.745 29.745 32.372 -2.627 RESID 131 (K): H 7.896 7.896 8.267 -0.371 RESID 132 (K): N 117.523 117.523 119.999 -2.476 RESID 132 (K): C 176.927 176.927 179.381 -2.454 RESID 132 (K): CA 58.555 58.555 59.347 -0.792 RESID 132 (K): CB 30.578 30.578 32.222 -1.644 RESID 132 (K): H 7.791 7.791 8.063 -0.272 RESID 133 (K): HA 4.236 4.236 4.152 0.084 RESID 133 (K): C 176.606 176.606 177.972 -1.366 RESID 133 (K): CA 57.225 57.225 58.494 -1.269 RESID 133 (K): CB 33.151 33.151 32.248 0.903 RESID 134 (D): N 120.311 120.311 118.071 2.240 RESID 134 (D): HA 4.584 4.584 4.774 -0.190 RESID 134 (D): C 176.899 176.899 176.601 0.298 RESID 134 (D): CA 54.402 54.402 53.368 1.034 RESID 134 (D): CB 41.568 41.568 40.362 1.206 RESID 134 (D): H 8.267 8.267 7.589 0.678 RESID 135 (G): N 108.751 108.751 107.746 1.005 RESID 135 (G): C 174.683 174.683 173.900 0.783 RESID 135 (G): CA 45.985 45.985 45.539 0.446 RESID 135 (G): H 8.235 8.235 7.486 0.749 RESID 136 (K): N 120.306 120.306 122.753 -2.447 RESID 136 (K): HA 4.279 4.279 4.337 -0.058 RESID 136 (K): C 175.145 175.145 177.149 -2.004 RESID 136 (K): CA 56.875 56.875 57.288 -0.413 RESID 136 (K): CB 32.987 32.987 33.780 -0.793 RESID 136 (K): H 8.148 8.148 8.426 -0.278 RESID 137 (N): N 118.958 118.958 115.583 3.375 RESID 137 (N): HA 4.707 4.707 4.900 -0.193 RESID 137 (N): C 175.849 175.849 176.361 -0.512 RESID 137 (N): CA 53.816 53.816 54.196 -0.380 RESID 137 (N): CB 39.070 39.070 39.767 -0.697 RESID 137 (N): H 8.406 8.406 8.577 -0.171 RESID 138 (K): N 121.782 121.782 121.472 0.310 RESID 138 (K): HA 4.255 4.255 4.181 0.074 RESID 138 (K): CA 56.641 56.641 59.170 -2.529 RESID 138 (K): CB 32.911 32.911 32.538 0.373 RESID 138 (K): H 8.316 8.316 8.319 -0.003 RESID 139 (E): N 121.053 121.053 118.657 2.396 RESID 139 (E): CA 57.449 57.449 60.407 -2.958 RESID 139 (E): CB 29.983 29.983 29.074 0.909 RESID 139 (E): H 8.459 8.459 8.881 -0.422 RESID 141 (E): N 122.191 122.191 119.365 2.826 RESID 141 (E): HA 4.268 4.268 4.087 0.181 RESID 141 (E): CA 64.025 64.025 58.964 5.061 RESID 141 (E): CB 32.117 32.117 29.423 2.694 RESID 141 (E): H 8.291 8.291 7.747 0.544 RESID 142 (Y): N 115.802 115.802 121.879 -6.077 RESID 142 (Y): HA 4.996 4.996 4.051 0.945 RESID 142 (Y): C 175.381 175.381 177.518 -2.137 RESID 142 (Y): CA 57.581 57.581 60.576 -2.995 RESID 142 (Y): CB 39.533 39.533 38.221 1.312 RESID 142 (Y): H 7.344 7.344 8.858 -1.514 RESID 143 (K): N 123.473 123.473 118.833 4.640 RESID 143 (K): HA 3.628 3.628 3.321 0.307 RESID 143 (K): C 177.659 177.659 178.641 -0.982 RESID 143 (K): CA 59.988 59.988 59.418 0.570 RESID 143 (K): CB 32.294 32.294 32.030 0.264 RESID 143 (K): H 7.376 7.376 7.997 -0.621 RESID 144 (E): N 118.799 118.799 119.161 -0.362 RESID 144 (E): HA 4.048 4.048 4.001 0.047 RESID 144 (E): C 179.583 179.583 179.160 0.423 RESID 144 (E): CA 60.200 60.200 59.562 0.638 RESID 144 (E): CB 29.237 29.237 29.298 -0.061 RESID 144 (E): H 8.558 8.558 8.024 0.534 RESID 145 (S): N 116.121 116.121 115.297 0.824 RESID 145 (S): HA 4.319 4.319 4.188 0.131 RESID 145 (S): C 176.522 176.522 176.701 -0.179 RESID 145 (S): CA 61.990 61.990 61.586 0.404 RESID 145 (S): CB 63.293 63.293 63.283 0.010 RESID 145 (S): H 8.094 8.094 8.140 -0.046 RESID 146 (F): N 122.311 122.311 123.524 -1.213 RESID 146 (F): HA 4.021 4.021 4.110 -0.089 RESID 146 (F): C 176.001 176.001 176.665 -0.664 RESID 146 (F): CA 62.504 62.504 61.703 0.801 RESID 146 (F): CB 39.861 39.861 38.898 0.964 RESID 146 (F): H 8.536 8.536 8.298 0.238 RESID 147 (N): N 117.908 117.908 117.393 0.515 RESID 147 (N): HA 4.252 4.252 4.191 0.061 RESID 147 (N): C 178.315 178.315 177.361 0.954 RESID 147 (N): CA 56.226 56.226 56.628 -0.402 RESID 147 (N): CB 37.990 37.990 38.394 -0.404 RESID 147 (N): H 8.795 8.795 8.803 -0.008 RESID 148 (E): N 119.868 119.868 120.306 -0.438 RESID 148 (E): HA 4.024 4.024 3.977 0.047 RESID 148 (E): C 179.410 179.410 178.802 0.608 RESID 148 (E): CA 59.710 59.710 59.605 0.105 RESID 148 (E): CB 30.063 30.063 29.779 0.284 RESID 148 (E): H 7.764 7.764 7.900 -0.136 RESID 149 (V): N 119.684 119.684 116.827 2.857 RESID 149 (V): HA 3.544 3.544 3.739 -0.195 RESID 149 (V): C 177.613 177.613 177.974 -0.361 RESID 149 (V): CA 66.977 66.977 66.185 0.792 RESID 149 (V): CB 30.605 30.605 31.419 -0.814 RESID 149 (V): H 7.973 7.973 7.944 0.029 RESID 150 (V): N 119.782 119.782 121.177 -1.395 RESID 150 (V): HA 3.164 3.164 3.492 -0.328 RESID 150 (V): C 177.499 177.499 178.346 -0.847 RESID 150 (V): CA 68.301 68.301 66.564 1.737 RESID 150 (V): CB 31.483 31.483 30.621 0.862 RESID 150 (V): H 8.452 8.452 8.411 0.041 RESID 151 (K): N 118.842 118.842 120.250 -1.408 RESID 151 (K): HA 4.024 4.024 4.161 -0.137 RESID 151 (K): C 179.862 179.862 179.371 0.491 RESID 151 (K): CA 59.947 59.947 58.923 1.024 RESID 151 (K): CB 32.481 32.481 32.267 0.214 RESID 151 (K): H 7.595 7.595 8.114 -0.519 RESID 152 (E): N 120.243 120.243 119.430 0.813 RESID 152 (E): HA 4.052 4.052 4.097 -0.045 RESID 152 (E): C 179.528 179.528 179.109 0.419 RESID 152 (E): CA 60.178 60.178 59.174 1.004 RESID 152 (E): CB 29.949 29.949 29.560 0.389 RESID 152 (E): H 7.513 7.513 8.003 -0.490 RESID 153 (V): N 120.596 120.596 119.939 0.657 RESID 153 (V): HA 3.464 3.464 3.801 -0.337 RESID 153 (V): C 177.984 177.984 177.301 0.683 RESID 153 (V): CA 68.047 68.047 64.942 3.105 RESID 153 (V): CB 32.056 32.056 31.434 0.622 RESID 153 (V): H 8.649 8.649 8.000 0.649 RESID 154 (Q): N 118.317 118.317 118.443 -0.126 RESID 154 (Q): HA 3.986 3.986 4.150 -0.164 RESID 154 (Q): C 178.984 178.984 177.058 1.926 RESID 154 (Q): CA 59.716 59.716 57.944 1.772 RESID 154 (Q): CB 28.261 28.261 29.225 -0.964 RESID 154 (Q): H 8.947 8.947 7.756 1.191 RESID 155 (A): N 120.688 120.688 121.925 -1.237 RESID 155 (A): HA 3.484 3.484 4.267 -0.783 RESID 155 (A): C 180.759 180.759 177.036 3.723 RESID 155 (A): CA 55.257 55.257 53.657 1.600 RESID 155 (A): CB 18.446 18.446 19.877 -1.431 RESID 155 (A): H 7.494 7.494 7.892 -0.398 N HA C CA CB H RESID 38 (K): -0.510 0.018 0.970 1.210 1.236 0.038 RESID 39 (L): 0.767 0.250 0.303 -0.236 -1.040 0.020 RESID 40 (N): 2.838 -0.236 -1.204 1.485 1.972 1.294 RESID 41 (K): -5.074 0.010 0.432 0.130 0.062 -0.754 RESID 42 (K): 0.036 0.003 1.332 1.084 1.559 -0.529 RESID 43 (V): 3.473 -0.441 -0.291 0.797 0.040 1.002 RESID 44 (L): 1.311 -0.011 0.771 0.187 0.029 0.217 RESID 45 (K): 0.549 -0.122 -0.490 1.061 0.908 -0.439 RESID 46 (T): -0.986 0.207 -0.253 0.813 -0.613 -0.384 RESID 47 (V): 0.376 -0.679 0.673 2.263 0.033 0.523 RESID 48 (K): -1.476 -0.206 ----- 1.052 0.803 -0.441 RESID 49 (K): 2.260 -0.137 1.163 1.032 0.833 -0.434 RESID 50 (A): 1.068 -0.290 0.772 0.887 1.760 0.656 RESID 51 (S): 2.599 0.591 2.852 0.476 0.110 0.527 RESID 52 (K): 4.875 -0.182 0.520 1.727 -0.594 0.155 RESID 53 (A): -1.671 0.016 -1.194 0.745 0.119 -0.316 RESID 54 (K): -3.530 0.079 2.447 0.288 -1.745 0.003 RESID 55 (N): 1.484 0.244 -1.329 -2.019 -0.720 0.260 RESID 56 (V): -4.705 0.773 0.744 -1.227 3.232 -0.236 RESID 57 (K): -2.408 0.005 0.545 0.277 -0.301 0.470 RESID 58 (R): -1.229 0.298 -0.493 1.091 2.270 0.154 RESID 59 (G): 3.106 ----- -1.395 0.692 ----- 0.157 RESID 60 (V): 0.846 0.268 -0.682 2.277 -0.044 -0.141 RESID 61 (K): -1.968 -0.254 1.709 1.328 0.586 -0.274 RESID 62 (E): -1.328 -0.207 0.898 -0.144 0.776 0.287 RESID 63 (V): 2.730 -0.580 -1.067 1.609 -0.125 -0.067 RESID 64 (V): -1.843 -0.506 -0.135 1.855 0.216 0.431 RESID 65 (K): -1.215 -0.203 -0.052 0.977 0.831 -0.464 RESID 66 (A): -0.814 -0.220 0.468 0.897 1.024 -0.497 RESID 67 (L): 2.890 -0.217 2.362 1.412 0.447 0.769 RESID 68 (R): -4.145 -0.321 0.526 1.021 -0.389 0.356 RESID 69 (K): 0.170 -0.034 -0.433 1.144 0.813 -0.417 RESID 70 (G): 0.236 ----- 1.369 0.711 ----- -0.705 RESID 71 (E): -1.021 0.003 0.750 2.275 1.600 -0.584 RESID 72 (K): -3.969 0.483 -0.241 0.087 1.143 0.551 RESID 73 (G): -2.663 ----- -1.336 0.898 ----- -1.683 RESID 74 (L): 2.224 0.032 -0.137 -0.151 1.506 0.658 RESID 75 (V): 3.271 0.748 -1.519 1.150 2.096 -0.331 RESID 76 (V): -0.955 0.168 -1.652 -0.891 2.483 0.362 RESID 77 (I): -1.687 -0.647 -0.072 2.205 -0.472 -0.349 RESID 78 (A): -0.204 -0.385 -1.035 1.595 0.753 0.356 RESID 79 (G): -7.752 ----- -1.382 -0.741 ----- 0.707 RESID 80 (D): -1.223 0.287 0.881 -2.213 -1.998 0.072 RESID 81 (I): -2.906 -0.220 -0.022 -0.787 -0.450 -0.630 RESID 82 (S): -4.073 -0.121 4.159 -0.013 1.252 -0.621 RESID 83 (P): ----- -0.262 ----- -0.258 -1.715 ----- RESID 84 (A): 1.952 -0.175 0.824 1.109 1.134 -0.289 RESID 85 (D): -6.758 -0.213 -0.726 -0.053 -0.106 -0.156 RESID 86 (V): -1.009 0.084 -0.393 -0.656 1.571 -0.480 RESID 87 (I): -10.991 0.690 0.653 -2.470 5.071 -0.383 RESID 88 (S): 0.799 0.124 ----- 1.137 -1.552 0.144 RESID 89 (H): -1.340 0.164 -0.851 -1.645 2.776 0.292 RESID 90 (I): 2.395 0.925 ----- -4.058 7.563 -0.574 RESID 91 (P): ----- -1.359 -2.096 1.172 0.311 ----- RESID 92 (V): -4.654 -0.216 -0.195 -0.278 0.023 -0.825 RESID 93 (L): 1.582 0.029 1.804 -0.576 2.581 -1.172 RESID 94 (C): -1.210 -0.357 1.011 2.423 -0.903 0.278 RESID 95 (E): 1.526 -0.654 3.497 1.383 -0.440 0.240 RESID 96 (D): 1.950 -0.261 0.482 1.498 -0.420 0.417 RESID 97 (H): 0.198 -0.237 -0.593 1.635 -2.131 -0.255 RESID 98 (S): 1.604 -0.048 -0.082 0.646 0.518 -0.197 RESID 99 (V): 1.322 -0.045 -0.487 -2.929 1.930 1.207 RESID 100 (P): ----- -0.188 -1.844 0.150 1.974 ----- RESID 101 (Y): -10.058 1.151 -2.707 -2.629 1.263 -1.766 RESID 102 (I): -12.004 0.433 -1.257 -3.288 1.271 -0.683 RESID 103 (F): -1.158 0.644 2.233 1.319 -0.708 0.494 RESID 104 (I): -0.973 -1.749 1.412 -0.352 -1.922 -0.194 RESID 105 (P): ----- -0.708 1.312 1.674 5.660 ----- RESID 106 (S): -5.072 -0.416 0.730 2.268 -1.642 -0.280 RESID 107 (K): -4.877 0.256 ----- -1.250 -1.457 -0.445 RESID 108 (Q): 5.271 -0.024 ----- -0.454 0.736 -0.066 RESID 109 (D): 1.548 0.049 -0.392 ----- ----- 0.286 RESID 110 (L): 0.439 0.003 -0.053 -1.210 -1.145 -0.260 RESID 111 (G): -1.237 ----- 0.138 0.318 ----- -0.417 RESID 112 (A): -1.261 0.179 -0.288 -0.903 0.236 -0.108 RESID 113 (A): 1.713 0.089 -1.411 -0.437 -0.023 -0.161 RESID 114 (G): 0.600 ----- ----- 1.273 ----- -0.131 RESID 115 (A): ----- 0.057 0.337 1.358 2.263 ----- RESID 116 (T): 0.685 0.611 ----- -5.072 -4.392 -0.070 RESID 119 (P): ----- -0.495 ----- ----- 0.147 ----- RESID 120 (T): 0.320 ----- 1.147 ----- 0.673 0.067 RESID 121 (S): 1.060 -0.298 -0.324 0.617 0.308 -1.155 RESID 122 (V): -3.472 0.674 -1.692 -0.536 1.409 -0.393 RESID 123 (V): -6.841 0.361 -1.002 -1.826 0.133 0.210 RESID 124 (F): -2.365 0.346 0.030 -3.185 -0.360 -0.185 RESID 125 (I): 0.431 -0.099 -1.870 2.069 1.704 -0.015 RESID 126 (V): 5.078 -0.178 0.316 0.308 0.957 -0.852 RESID 127 (P): ----- -0.512 0.490 0.883 -0.001 ----- RESID 128 (G): -1.271 ----- ----- 1.058 ----- -0.370 RESID 129 (S): -0.719 -0.157 4.148 -0.738 ----- -0.301 RESID 130 (N): 0.825 -0.598 1.685 2.139 4.298 -0.344 RESID 131 (K): -0.155 -0.093 0.537 0.606 -2.627 -0.371 RESID 132 (K): -2.476 ----- -2.454 -0.792 -1.644 -0.272 RESID 133 (K): ----- 0.084 -1.366 -1.269 0.903 ----- RESID 134 (D): 2.240 -0.190 0.298 1.034 1.206 0.678 RESID 135 (G): 1.005 ----- 0.783 0.446 ----- 0.749 RESID 136 (K): -2.447 -0.058 -2.004 -0.413 -0.793 -0.278 RESID 137 (N): 3.375 -0.193 -0.512 -0.380 -0.697 -0.171 RESID 138 (K): 0.310 0.074 ----- -2.529 0.373 -0.003 RESID 139 (E): 2.396 ----- ----- -2.958 0.909 -0.422 RESID 141 (E): 2.826 0.181 ----- 5.061 2.694 0.544 RESID 142 (Y): -6.077 0.945 -2.137 -2.995 1.312 -1.514 RESID 143 (K): 4.640 0.307 -0.982 0.570 0.264 -0.621 RESID 144 (E): -0.362 0.047 0.423 0.638 -0.061 0.534 RESID 145 (S): 0.824 0.131 -0.179 0.404 0.010 -0.046 RESID 146 (F): -1.213 -0.089 -0.664 0.801 0.964 0.238 RESID 147 (N): 0.515 0.061 0.954 -0.402 -0.404 -0.008 RESID 148 (E): -0.438 0.047 0.608 0.105 0.284 -0.136 RESID 149 (V): 2.857 -0.195 -0.361 0.792 -0.814 0.029 RESID 150 (V): -1.395 -0.328 -0.847 1.737 0.862 0.041 RESID 151 (K): -1.408 -0.137 0.491 1.024 0.214 -0.519 RESID 152 (E): 0.813 -0.045 0.419 1.004 0.389 -0.490 RESID 153 (V): 0.657 -0.337 0.683 3.105 0.622 0.649 RESID 154 (Q): -0.126 -0.164 1.926 1.772 -0.964 1.191 RESID 155 (A): -1.237 -0.783 3.723 1.600 -1.431 -0.398 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 108 Average Difference: 0.571 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 121 Average Difference: 0.012 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.435 ppm Count: 103 Average Difference: -0.084 +/- 1.439 ppm DATA CS_STAT_INFO CA RMS: 1.598 ppm Count: 113 Average Difference: -0.294 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 106 Average Difference: -0.486 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 108 Average Difference: 0.099 +/- 0.554 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.366 1.570 RESID 37 (K): HA 4.053 4.053 4.104 -0.051 RESID 37 (K): C 172.929 172.929 178.221 -5.292 RESID 37 (K): CA 60.975 60.975 58.721 2.254 RESID 37 (K): CB 32.607 32.607 32.329 0.278 RESID 37 (K): H 7.564 7.564 8.471 -0.907 RESID 38 (K): N 118.300 118.300 118.171 0.129 RESID 38 (K): HA 4.045 4.045 4.055 -0.010 RESID 38 (K): C 179.361 179.361 178.025 1.336 RESID 38 (K): CA 59.930 59.930 58.631 1.299 RESID 38 (K): CB 32.885 32.885 31.678 1.207 RESID 38 (K): H 8.234 8.234 8.219 0.015 RESID 39 (L): N 122.081 122.081 121.519 0.562 RESID 39 (L): HA 4.135 4.135 3.864 0.271 RESID 39 (L): C 178.433 178.433 178.195 0.238 RESID 39 (L): CA 57.726 57.726 58.422 -0.696 RESID 39 (L): CB 40.588 40.588 41.609 -1.021 RESID 39 (L): H 7.856 7.856 7.716 0.140 RESID 40 (N): N 118.758 118.758 115.482 3.276 RESID 40 (N): HA 3.994 3.994 4.292 -0.298 RESID 40 (N): C 176.246 176.246 177.440 -1.194 RESID 40 (N): CA 57.843 57.843 56.289 1.554 RESID 40 (N): CB 40.430 40.430 38.141 2.289 RESID 40 (N): H 9.241 9.241 8.020 1.221 RESID 41 (K): N 115.665 115.665 119.955 -4.290 RESID 41 (K): HA 3.929 3.929 3.960 -0.031 RESID 41 (K): C 179.318 179.318 179.011 0.307 RESID 41 (K): CA 60.130 60.130 59.475 0.655 RESID 41 (K): CB 32.580 32.580 32.072 0.508 RESID 41 (K): H 7.239 7.239 7.446 -0.207 RESID 42 (K): N 119.038 119.038 119.697 -0.659 RESID 42 (K): HA 4.037 4.037 4.067 -0.030 RESID 42 (K): C 180.428 180.428 179.223 1.205 RESID 42 (K): CA 60.178 60.178 59.601 0.577 RESID 42 (K): CB 33.670 33.670 32.575 1.095 RESID 42 (K): H 7.358 7.358 7.907 -0.549 RESID 43 (V): N 122.489 122.489 119.541 2.948 RESID 43 (V): HA 3.263 3.263 3.727 -0.464 RESID 43 (V): C 177.823 177.823 178.017 -0.194 RESID 43 (V): CA 67.836 67.836 67.183 0.653 RESID 43 (V): CB 31.523 31.523 31.821 -0.298 RESID 43 (V): H 9.167 9.167 8.129 1.038 RESID 44 (L): N 119.740 119.740 118.060 1.680 RESID 44 (L): HA 3.964 3.964 4.113 -0.149 RESID 44 (L): C 179.700 179.700 178.816 0.884 RESID 44 (L): CA 58.742 58.742 58.225 0.517 RESID 44 (L): CB 41.239 41.239 41.087 0.152 RESID 44 (L): H 8.437 8.437 8.352 0.085 RESID 45 (K): N 119.832 119.832 119.352 0.480 RESID 45 (K): HA 4.013 4.013 4.080 -0.067 RESID 45 (K): C 178.847 178.847 179.169 -0.322 RESID 45 (K): CA 60.146 60.146 59.184 0.962 RESID 45 (K): CB 32.583 32.583 31.584 0.999 RESID 45 (K): H 7.857 7.857 8.287 -0.430 RESID 46 (T): N 116.695 116.695 117.159 -0.464 RESID 46 (T): HA 4.327 4.327 4.115 0.212 RESID 46 (T): C 176.211 176.211 176.741 -0.530 RESID 46 (T): CA 68.237 68.237 66.501 1.736 RESID 46 (T): CB 68.312 68.312 68.545 -0.233 RESID 46 (T): H 7.796 7.796 8.155 -0.359 RESID 47 (V): N 122.013 122.013 121.415 0.598 RESID 47 (V): HA 3.235 3.235 3.615 -0.380 RESID 47 (V): C 177.909 177.909 177.149 0.760 RESID 47 (V): CA 67.838 67.838 65.846 1.992 RESID 47 (V): CB 31.706 31.706 31.854 -0.148 RESID 47 (V): H 8.762 8.762 8.163 0.599 RESID 48 (K): N 118.035 118.035 119.854 -1.819 RESID 48 (K): HA 3.828 3.828 3.999 -0.171 RESID 48 (K): CA 59.960 59.960 59.428 0.531 RESID 48 (K): CB 32.837 32.837 32.027 0.810 RESID 48 (K): H 7.492 7.492 7.883 -0.391 RESID 49 (K): N 120.565 120.565 117.893 2.672 RESID 49 (K): HA 3.952 3.952 4.048 -0.096 RESID 49 (K): C 179.608 179.608 179.403 0.205 RESID 49 (K): CA 59.950 59.950 58.855 1.095 RESID 49 (K): CB 33.723 33.723 32.303 1.420 RESID 49 (K): H 7.498 7.498 7.991 -0.493 RESID 50 (A): N 122.192 122.192 122.093 0.099 RESID 50 (A): HA 3.467 3.467 3.716 -0.249 RESID 50 (A): C 179.970 179.970 178.811 1.159 RESID 50 (A): CA 54.950 54.950 54.580 0.370 RESID 50 (A): CB 19.270 19.270 17.779 1.491 RESID 50 (A): H 8.529 8.529 8.007 0.522 RESID 51 (S): N 116.624 116.624 114.569 2.055 RESID 51 (S): HA 4.696 4.696 4.094 0.602 RESID 51 (S): C 178.705 178.705 176.623 2.082 RESID 51 (S): CA 62.206 62.206 61.825 0.382 RESID 51 (S): CB 62.918 62.918 62.962 -0.044 RESID 51 (S): H 8.542 8.542 8.165 0.377 RESID 52 (K): N 124.866 124.866 119.670 5.196 RESID 52 (K): HA 4.051 4.051 4.222 -0.171 RESID 52 (K): C 177.563 177.563 177.220 0.343 RESID 52 (K): CA 59.290 59.290 57.712 1.578 RESID 52 (K): CB 32.104 32.104 32.579 -0.475 RESID 52 (K): H 7.553 7.553 7.397 0.156 RESID 53 (A): N 118.801 118.801 120.311 -1.510 RESID 53 (A): HA 4.280 4.280 4.305 -0.025 RESID 53 (A): C 175.253 175.253 176.418 -1.165 RESID 53 (A): CA 52.222 52.222 51.313 0.909 RESID 53 (A): CB 19.566 19.566 18.597 0.969 RESID 53 (A): H 7.092 7.092 7.181 -0.089 RESID 54 (K): N 112.119 112.119 117.887 -5.768 RESID 54 (K): HA 4.027 4.027 3.897 0.130 RESID 54 (K): C 177.191 177.191 175.429 1.762 RESID 54 (K): CA 57.435 57.435 57.274 0.161 RESID 54 (K): CB 28.420 28.420 30.064 -1.644 RESID 54 (K): H 7.644 7.644 7.614 0.030 RESID 55 (N): N 116.236 116.236 114.282 1.954 RESID 55 (N): HA 5.090 5.090 4.917 0.173 RESID 55 (N): C 173.176 173.176 174.258 -1.082 RESID 55 (N): CA 51.617 51.617 52.784 -1.167 RESID 55 (N): CB 40.642 40.642 41.020 -0.378 RESID 55 (N): H 8.099 8.099 7.976 0.123 RESID 56 (V): N 115.268 115.268 115.916 -0.648 RESID 56 (V): HA 4.864 4.864 4.457 0.407 RESID 56 (V): C 175.526 175.526 174.684 0.842 RESID 56 (V): CA 61.314 61.314 60.112 1.202 RESID 56 (V): CB 35.532 35.532 33.919 1.613 RESID 56 (V): H 7.621 7.621 7.529 0.092 RESID 57 (K): N 126.903 126.903 127.860 -0.957 RESID 57 (K): HA 4.682 4.682 4.719 -0.037 RESID 57 (K): C 175.564 175.564 175.473 0.091 RESID 57 (K): CA 54.694 54.694 54.952 -0.258 RESID 57 (K): CB 33.975 33.975 33.938 0.037 RESID 57 (K): H 9.006 9.006 8.572 0.434 RESID 58 (R): N 122.053 122.053 123.388 -1.335 RESID 58 (R): HA 4.850 4.850 4.448 0.402 RESID 58 (R): C 176.136 176.136 176.488 -0.352 RESID 58 (R): CA 56.100 56.100 55.316 0.783 RESID 58 (R): CB 33.752 33.752 31.518 2.234 RESID 58 (R): H 8.994 8.994 8.809 0.185 RESID 59 (G): N 110.836 110.836 110.421 0.415 RESID 59 (G): C 173.053 173.053 173.903 -0.850 RESID 59 (G): CA 45.028 45.028 44.331 0.697 RESID 59 (G): H 8.205 8.205 8.490 -0.285 RESID 60 (V): N 119.573 119.573 121.649 -2.076 RESID 60 (V): HA 4.117 4.117 3.848 0.269 RESID 60 (V): C 176.366 176.366 177.175 -0.809 RESID 60 (V): CA 67.542 67.542 65.294 2.248 RESID 60 (V): CB 32.147 32.147 31.887 0.261 RESID 60 (V): H 8.219 8.219 8.518 -0.299 RESID 61 (K): N 117.987 117.987 119.886 -1.899 RESID 61 (K): HA 3.896 3.896 4.167 -0.271 RESID 61 (K): C 180.230 180.230 178.463 1.767 RESID 61 (K): CA 60.492 60.492 58.912 1.580 RESID 61 (K): CB 32.356 32.356 31.863 0.493 RESID 61 (K): H 8.112 8.112 8.377 -0.265 RESID 62 (E): N 117.610 117.610 118.919 -1.309 RESID 62 (E): HA 3.937 3.937 4.166 -0.229 RESID 62 (E): C 180.103 180.103 179.127 0.976 RESID 62 (E): CA 59.119 59.119 59.328 -0.209 RESID 62 (E): CB 30.052 30.052 29.099 0.954 RESID 62 (E): H 8.493 8.493 8.262 0.231 RESID 63 (V): N 120.585 120.585 118.430 2.155 RESID 63 (V): HA 3.478 3.478 4.090 -0.612 RESID 63 (V): C 176.970 176.970 178.180 -1.210 RESID 63 (V): CA 68.197 68.197 65.463 2.733 RESID 63 (V): CB 31.632 31.632 30.805 0.827 RESID 63 (V): H 8.241 8.241 8.555 -0.314 RESID 64 (V): N 118.622 118.622 120.707 -2.085 RESID 64 (V): HA 3.333 3.333 3.734 -0.401 RESID 64 (V): C 177.709 177.709 177.520 0.189 RESID 64 (V): CA 67.751 67.751 66.538 1.213 RESID 64 (V): CB 31.553 31.553 31.741 -0.188 RESID 64 (V): H 8.510 8.510 7.948 0.562 RESID 65 (K): N 118.138 118.138 119.792 -1.654 RESID 65 (K): HA 3.855 3.855 4.018 -0.163 RESID 65 (K): C 178.693 178.693 178.479 0.214 RESID 65 (K): CA 59.986 59.986 59.630 0.356 RESID 65 (K): CB 32.800 32.800 32.357 0.443 RESID 65 (K): H 7.533 7.533 7.866 -0.333 RESID 66 (A): N 120.585 120.585 121.587 -1.002 RESID 66 (A): HA 4.049 4.049 4.042 0.007 RESID 66 (A): C 179.745 179.745 179.474 0.271 RESID 66 (A): CA 55.288 55.288 54.780 0.508 RESID 66 (A): CB 19.207 19.207 18.363 0.844 RESID 66 (A): H 7.489 7.489 7.973 -0.484 RESID 67 (L): N 119.402 119.402 115.858 3.544 RESID 67 (L): HA 3.976 3.976 4.070 -0.094 RESID 67 (L): C 180.917 180.917 178.646 2.271 RESID 67 (L): CA 58.115 58.115 57.189 0.926 RESID 67 (L): CB 42.554 42.554 41.747 0.807 RESID 67 (L): H 8.332 8.332 7.614 0.718 RESID 68 (R): N 116.408 116.408 119.845 -3.437 RESID 68 (R): HA 3.787 3.787 4.137 -0.350 RESID 68 (R): C 178.472 178.472 178.064 0.408 RESID 68 (R): CA 59.581 59.581 58.398 1.183 RESID 68 (R): CB 29.946 29.946 30.377 -0.431 RESID 68 (R): H 8.147 8.147 7.857 0.290 RESID 69 (K): N 117.866 117.866 116.603 1.263 RESID 69 (K): HA 4.232 4.232 4.195 0.037 RESID 69 (K): C 177.005 177.005 177.191 -0.186 RESID 69 (K): CA 56.788 56.788 56.749 0.039 RESID 69 (K): CB 33.008 33.008 32.624 0.384 RESID 69 (K): H 7.606 7.606 8.237 -0.631 RESID 70 (G): N 106.799 106.799 104.374 2.425 RESID 70 (G): C 175.547 175.547 174.232 1.315 RESID 70 (G): CA 45.969 45.969 44.901 1.068 RESID 70 (G): H 7.678 7.678 7.653 0.025 RESID 71 (E): N 119.492 119.492 121.258 -1.766 RESID 71 (E): HA 4.199 4.199 4.477 -0.278 RESID 71 (E): C 175.625 175.625 175.016 0.609 RESID 71 (E): CA 57.696 57.696 55.276 2.420 RESID 71 (E): CB 29.620 29.620 28.024 1.595 RESID 71 (E): H 7.686 7.686 8.244 -0.558 RESID 72 (K): N 118.433 118.433 122.894 -4.461 RESID 72 (K): HA 4.863 4.863 4.246 0.617 RESID 72 (K): C 175.983 175.983 175.617 0.366 RESID 72 (K): CA 54.299 54.299 53.519 0.780 RESID 72 (K): CB 35.140 35.140 34.637 0.503 RESID 72 (K): H 8.202 8.202 7.539 0.663 RESID 73 (G): N 104.719 104.719 107.649 -2.930 RESID 73 (G): C 172.071 172.071 173.304 -1.233 RESID 73 (G): CA 46.798 46.798 45.913 0.885 RESID 73 (G): H 7.214 7.214 8.792 -1.578 RESID 74 (L): N 125.471 125.471 123.102 2.369 RESID 74 (L): HA 4.992 4.992 5.004 -0.012 RESID 74 (L): C 174.651 174.651 174.650 0.001 RESID 74 (L): CA 54.686 54.686 54.932 -0.246 RESID 74 (L): CB 47.360 47.360 46.127 1.233 RESID 74 (L): H 8.930 8.930 8.259 0.671 RESID 75 (V): N 130.975 130.975 127.139 3.836 RESID 75 (V): HA 4.649 4.649 3.792 0.857 RESID 75 (V): C 173.868 173.868 175.317 -1.449 RESID 75 (V): CA 62.513 62.513 62.098 0.415 RESID 75 (V): CB 32.856 32.856 30.845 2.011 RESID 75 (V): H 8.549 8.549 8.914 -0.365 RESID 76 (V): N 127.452 127.452 128.266 -0.814 RESID 76 (V): HA 4.645 4.645 4.807 -0.162 RESID 76 (V): C 173.931 173.931 175.404 -1.473 RESID 76 (V): CA 61.015 61.015 61.626 -0.611 RESID 76 (V): CB 33.844 33.844 31.549 2.295 RESID 76 (V): H 8.754 8.754 8.971 -0.217 RESID 77 (I): N 126.301 126.301 127.749 -1.448 RESID 77 (I): HA 4.455 4.455 5.194 -0.739 RESID 77 (I): C 174.965 174.965 174.788 0.177 RESID 77 (I): CA 59.842 59.842 57.653 2.189 RESID 77 (I): CB 40.257 40.257 41.404 -1.147 RESID 77 (I): H 8.530 8.530 8.838 -0.308 RESID 78 (A): N 128.716 128.716 126.746 1.970 RESID 78 (A): HA 4.469 4.469 4.815 -0.346 RESID 78 (A): C 177.979 177.979 178.858 -0.879 RESID 78 (A): CA 52.398 52.398 50.717 1.681 RESID 78 (A): CB 19.600 19.600 19.321 0.279 RESID 78 (A): H 8.538 8.538 8.342 0.196 RESID 79 (G): N 104.343 104.343 110.978 -6.635 RESID 79 (G): C 173.472 173.472 174.598 -1.126 RESID 79 (G): CA 46.239 46.239 46.649 -0.410 RESID 79 (G): H 9.090 9.090 8.988 0.102 RESID 80 (D): N 118.154 118.154 119.082 -0.928 RESID 80 (D): HA 4.855 4.855 4.606 0.248 RESID 80 (D): C 176.500 176.500 175.551 0.949 RESID 80 (D): CA 52.804 52.804 54.251 -1.447 RESID 80 (D): CB 39.410 39.410 41.616 -2.206 RESID 80 (D): H 8.603 8.603 8.516 0.087 RESID 81 (I): N 118.477 118.477 122.254 -3.777 RESID 81 (I): HA 4.073 4.073 4.347 -0.274 RESID 81 (I): C 173.822 173.822 173.548 0.274 RESID 81 (I): CA 59.882 59.882 60.993 -1.111 RESID 81 (I): CB 39.136 39.136 39.040 0.096 RESID 81 (I): H 6.846 6.846 7.456 -0.610 RESID 82 (S): N 117.552 117.552 120.215 -2.663 RESID 82 (S): HA 4.628 4.628 4.682 -0.054 RESID 82 (S): C 176.920 176.920 172.502 4.418 RESID 82 (S): CA 55.444 55.444 56.363 -0.919 RESID 82 (S): CB 65.268 65.268 65.171 0.096 RESID 82 (S): H 7.774 7.774 8.033 -0.259 RESID 83 (P): HA 4.259 4.259 4.570 -0.311 RESID 83 (P): CA 62.312 62.312 62.512 -0.200 RESID 83 (P): CB 30.564 30.564 32.164 -1.600 RESID 84 (A): N 122.207 122.207 120.000 2.207 RESID 84 (A): HA 3.978 3.978 4.241 -0.263 RESID 84 (A): C 178.699 178.699 178.824 -0.125 RESID 84 (A): CA 54.704 54.704 53.953 0.751 RESID 84 (A): CB 19.393 19.393 18.957 0.436 RESID 84 (A): H 8.091 8.091 8.370 -0.279 RESID 85 (D): N 113.440 113.440 119.131 -5.691 RESID 85 (D): HA 4.338 4.338 4.375 -0.037 RESID 85 (D): C 177.723 177.723 178.107 -0.384 RESID 85 (D): CA 56.203 56.203 57.340 -1.137 RESID 85 (D): CB 40.562 40.562 40.144 0.418 RESID 85 (D): H 8.148 8.148 8.511 -0.363 RESID 86 (V): N 116.604 116.604 119.166 -2.562 RESID 86 (V): HA 3.925 3.925 3.670 0.255 RESID 86 (V): C 176.966 176.966 177.619 -0.653 RESID 86 (V): CA 65.241 65.241 66.749 -1.508 RESID 86 (V): CB 32.467 32.467 31.347 1.120 RESID 86 (V): H 7.538 7.538 8.159 -0.621 RESID 87 (I): N 108.211 108.211 118.476 -10.265 RESID 87 (I): HA 4.565 4.565 3.792 0.773 RESID 87 (I): C 178.116 178.116 176.670 1.446 RESID 87 (I): CA 60.165 60.165 63.870 -3.705 RESID 87 (I): CB 41.048 41.048 37.388 3.660 RESID 87 (I): H 7.283 7.283 7.939 -0.656 RESID 88 (S): N 116.088 116.088 115.752 0.336 RESID 88 (S): HA 4.538 4.538 4.444 0.094 RESID 88 (S): CA 61.852 61.852 61.295 0.557 RESID 88 (S): CB 62.604 62.604 63.552 -0.948 RESID 88 (S): H 7.845 7.845 7.840 0.005 RESID 89 (H): N 121.004 121.004 122.122 -1.118 RESID 89 (H): HA 4.590 4.590 4.430 0.160 RESID 89 (H): C 176.530 176.530 177.314 -0.784 RESID 89 (H): CA 56.554 56.554 59.581 -3.027 RESID 89 (H): CB 33.261 33.261 30.215 3.046 RESID 89 (H): H 8.450 8.450 8.168 0.282 RESID 90 (I): N 123.909 123.909 121.352 2.557 RESID 90 (I): HA 4.583 4.583 3.674 0.909 RESID 90 (I): CA 62.230 62.230 66.729 -4.499 RESID 90 (I): CB 42.418 42.418 34.942 7.476 RESID 90 (I): H 8.142 8.142 8.704 -0.562 RESID 91 (P): HA 2.974 2.974 4.325 -1.351 RESID 91 (P): C 177.132 177.132 179.069 -1.937 RESID 91 (P): CA 66.917 66.917 65.598 1.319 RESID 91 (P): CB 31.519 31.519 31.142 0.376 RESID 92 (V): N 114.761 114.761 119.342 -4.581 RESID 92 (V): HA 3.570 3.570 3.702 -0.132 RESID 92 (V): C 177.995 177.995 178.091 -0.096 RESID 92 (V): CA 66.358 66.358 66.412 -0.054 RESID 92 (V): CB 31.694 31.694 31.268 0.426 RESID 92 (V): H 6.505 6.505 7.151 -0.646 RESID 93 (L): N 120.572 120.572 118.590 1.982 RESID 93 (L): HA 4.200 4.200 4.188 0.012 RESID 93 (L): C 180.452 180.452 178.752 1.700 RESID 93 (L): CA 57.938 57.938 58.163 -0.225 RESID 93 (L): CB 43.394 43.394 41.295 2.099 RESID 93 (L): H 7.432 7.432 8.466 -1.034 RESID 94 (C): N 117.330 117.330 118.697 -1.367 RESID 94 (C): HA 3.827 3.827 4.149 -0.322 RESID 94 (C): C 177.986 177.986 176.194 1.792 RESID 94 (C): CA 65.483 65.483 63.861 1.622 RESID 94 (C): CB 26.552 26.552 27.881 -1.329 RESID 94 (C): H 8.423 8.423 8.141 0.282 RESID 95 (E): N 120.766 120.766 119.424 1.342 RESID 95 (E): HA 3.512 3.512 4.109 -0.597 RESID 95 (E): C 180.736 180.736 177.344 3.392 RESID 95 (E): CA 59.909 59.909 58.586 1.323 RESID 95 (E): CB 29.108 29.108 29.496 -0.388 RESID 95 (E): H 8.237 8.237 7.962 0.275 RESID 96 (D): N 120.591 120.591 118.606 1.985 RESID 96 (D): HA 4.311 4.311 4.478 -0.167 RESID 96 (D): C 178.004 178.004 177.349 0.655 RESID 96 (D): CA 57.549 57.549 55.959 1.590 RESID 96 (D): CB 41.083 41.083 41.256 -0.173 RESID 96 (D): H 8.345 8.345 7.838 0.507 RESID 97 (H): N 115.844 115.844 115.275 0.569 RESID 97 (H): HA 4.575 4.575 4.768 -0.193 RESID 97 (H): C 173.728 173.728 174.160 -0.432 RESID 97 (H): CA 57.418 57.418 55.922 1.496 RESID 97 (H): CB 30.067 30.067 32.961 -2.894 RESID 97 (H): H 7.663 7.663 7.768 -0.105 RESID 98 (S): N 114.813 114.813 115.422 -0.609 RESID 98 (S): HA 4.097 4.097 4.209 -0.112 RESID 98 (S): C 173.789 173.789 173.038 0.751 RESID 98 (S): CA 59.255 59.255 59.054 0.201 RESID 98 (S): CB 61.602 61.602 62.259 -0.657 RESID 98 (S): H 7.861 7.861 8.221 -0.360 RESID 99 (V): N 123.227 123.227 122.026 1.201 RESID 99 (V): HA 4.157 4.157 4.565 -0.408 RESID 99 (V): C 174.345 174.345 174.736 -0.391 RESID 99 (V): CA 58.923 58.923 59.021 -0.098 RESID 99 (V): CB 35.133 35.133 34.641 0.492 RESID 99 (V): H 8.603 8.603 8.329 0.274 RESID 100 (P): HA 4.260 4.260 4.486 -0.226 RESID 100 (P): C 173.335 173.335 175.134 -1.799 RESID 100 (P): CA 63.165 63.165 63.049 0.116 RESID 100 (P): CB 32.083 32.083 29.717 2.366 RESID 101 (Y): N 114.840 114.840 124.551 -9.711 RESID 101 (Y): HA 5.900 5.900 4.773 1.127 RESID 101 (Y): C 170.503 170.503 173.515 -3.012 RESID 101 (Y): CA 53.986 53.986 56.077 -2.091 RESID 101 (Y): CB 41.998 41.998 40.777 1.221 RESID 101 (Y): H 6.219 6.219 7.968 -1.749 RESID 102 (I): N 112.118 112.118 126.857 -14.739 RESID 102 (I): HA 4.488 4.488 4.030 0.458 RESID 102 (I): C 171.963 171.963 173.229 -1.266 RESID 102 (I): CA 55.343 55.343 58.595 -3.252 RESID 102 (I): CB 43.317 43.317 41.902 1.415 RESID 102 (I): H 7.954 7.954 8.742 -0.788 RESID 103 (F): N 122.272 122.272 123.406 -1.134 RESID 103 (F): HA 5.945 5.945 5.367 0.578 RESID 103 (F): C 176.374 176.374 174.356 2.018 RESID 103 (F): CA 56.520 56.520 55.256 1.264 RESID 103 (F): CB 40.518 40.518 41.261 -0.743 RESID 103 (F): H 8.087 8.087 7.475 0.612 RESID 104 (I): N 114.672 114.672 116.728 -2.056 RESID 104 (I): HA 2.991 2.991 4.648 -1.657 RESID 104 (I): C 175.387 175.387 174.208 1.179 RESID 104 (I): CA 57.903 57.903 58.275 -0.372 RESID 104 (I): CB 38.207 38.207 39.931 -1.724 RESID 104 (I): H 8.847 8.847 9.060 -0.213 RESID 105 (P): HA 3.918 3.918 4.630 -0.712 RESID 105 (P): C 177.442 177.442 176.107 1.335 RESID 105 (P): CA 64.823 64.823 63.098 1.725 RESID 105 (P): CB 35.906 35.906 30.203 5.703 RESID 106 (S): N 113.113 113.113 117.421 -4.308 RESID 106 (S): HA 4.261 4.261 4.706 -0.445 RESID 106 (S): C 175.111 175.111 174.597 0.514 RESID 106 (S): CA 60.111 60.111 57.483 2.627 RESID 106 (S): CB 63.687 63.687 65.377 -1.690 RESID 106 (S): H 7.904 7.904 8.037 -0.133 RESID 107 (K): N 119.830 119.830 126.467 -6.637 RESID 107 (K): HA 4.187 4.187 3.925 0.262 RESID 107 (K): CA 58.783 58.783 59.364 -0.581 RESID 107 (K): CB 30.951 30.951 32.207 -1.256 RESID 107 (K): H 8.314 8.314 8.773 -0.459 RESID 108 (Q): N 123.860 123.860 118.091 5.769 RESID 108 (Q): HA 4.001 4.001 4.056 -0.055 RESID 108 (Q): CA 58.831 58.831 58.781 0.050 RESID 108 (Q): CB 28.451 28.451 27.705 0.746 RESID 108 (Q): H 8.510 8.510 8.690 -0.180 RESID 109 (D): N 121.145 121.145 120.902 0.243 RESID 109 (D): HA 4.389 4.389 4.524 -0.135 RESID 109 (D): C 178.552 178.552 178.410 0.142 RESID 109 (D): H 7.966 7.966 7.504 0.462 RESID 110 (L): N 121.098 121.098 120.180 0.918 RESID 110 (L): HA 3.955 3.955 3.908 0.047 RESID 110 (L): C 178.953 178.953 179.653 -0.700 RESID 110 (L): CA 56.538 56.538 57.814 -1.276 RESID 110 (L): CB 40.845 40.845 41.662 -0.817 RESID 110 (L): H 7.932 7.932 8.256 -0.324 RESID 111 (G): N 105.659 105.659 105.820 -0.161 RESID 111 (G): C 175.510 175.510 175.789 -0.279 RESID 111 (G): CA 47.037 47.037 46.104 0.933 RESID 111 (G): H 8.006 8.006 8.339 -0.333 RESID 112 (A): N 122.987 122.987 124.554 -1.567 RESID 112 (A): HA 4.112 4.112 4.103 0.009 RESID 112 (A): C 179.350 179.350 178.408 0.942 RESID 112 (A): CA 53.930 53.930 54.660 -0.730 RESID 112 (A): CB 18.727 18.727 18.463 0.264 RESID 112 (A): H 7.824 7.824 7.876 -0.052 RESID 113 (A): N 121.466 121.466 118.632 2.834 RESID 113 (A): HA 4.189 4.189 4.378 -0.189 RESID 113 (A): C 177.368 177.368 179.240 -1.872 RESID 113 (A): CA 53.750 53.750 53.014 0.736 RESID 113 (A): CB 19.231 19.231 19.653 -0.422 RESID 113 (A): H 7.785 7.785 7.906 -0.121 RESID 114 (G): N 104.016 104.016 107.657 -3.641 RESID 114 (G): CA 45.256 45.256 45.642 -0.385 RESID 114 (G): H 7.742 7.742 8.097 -0.355 RESID 115 (A): HA 4.100 4.100 4.484 -0.384 RESID 115 (A): C 176.526 176.526 177.266 -0.740 RESID 115 (A): CA 53.482 53.482 51.777 1.705 RESID 115 (A): CB 19.825 19.825 20.272 -0.447 RESID 116 (T): N 116.236 116.236 117.747 -1.511 RESID 116 (T): HA 4.718 4.718 4.050 0.668 RESID 116 (T): CA 57.275 57.275 64.528 -7.252 RESID 116 (T): CB 64.878 64.878 68.748 -3.869 RESID 116 (T): H 8.068 8.068 8.561 -0.493 RESID 119 (P): HA 4.072 4.072 4.532 -0.460 RESID 119 (P): CB 32.154 32.154 32.212 -0.058 RESID 120 (T): N 119.680 119.680 115.306 4.374 RESID 120 (T): C 175.333 175.333 174.521 0.812 RESID 120 (T): CB 71.769 71.769 71.471 0.298 RESID 120 (T): H 8.002 8.002 7.933 0.069 RESID 121 (S): N 115.589 115.589 113.497 2.092 RESID 121 (S): HA 4.325 4.325 4.546 -0.221 RESID 121 (S): C 172.929 172.929 173.412 -0.483 RESID 121 (S): CA 59.722 59.722 58.588 1.134 RESID 121 (S): CB 64.608 64.608 64.232 0.376 RESID 121 (S): H 7.335 7.335 8.437 -1.102 RESID 122 (V): N 116.044 116.044 118.747 -2.703 RESID 122 (V): HA 5.200 5.200 4.858 0.342 RESID 122 (V): C 172.465 172.465 173.775 -1.310 RESID 122 (V): CA 59.819 59.819 60.331 -0.513 RESID 122 (V): CB 33.368 33.368 33.141 0.227 RESID 122 (V): H 7.152 7.152 7.508 -0.356 RESID 123 (V): N 119.350 119.350 124.952 -5.602 RESID 123 (V): HA 5.091 5.091 4.858 0.233 RESID 123 (V): C 173.214 173.214 172.893 0.321 RESID 123 (V): CA 59.219 59.219 60.055 -0.836 RESID 123 (V): CB 36.362 36.362 35.511 0.851 RESID 123 (V): H 8.851 8.851 8.640 0.211 RESID 124 (F): N 122.568 122.568 129.111 -6.543 RESID 124 (F): HA 5.613 5.613 5.373 0.240 RESID 124 (F): C 174.887 174.887 175.177 -0.290 RESID 124 (F): CA 52.961 52.961 54.912 -1.951 RESID 124 (F): CB 42.788 42.788 40.800 1.988 RESID 124 (F): H 9.051 9.051 9.234 -0.183 RESID 125 (I): N 127.707 127.707 128.189 -0.482 RESID 125 (I): HA 4.264 4.264 4.207 0.057 RESID 125 (I): C 173.870 173.870 175.692 -1.822 RESID 125 (I): CA 61.789 61.789 60.184 1.605 RESID 125 (I): CB 39.785 39.785 37.918 1.867 RESID 125 (I): H 9.477 9.477 9.462 0.015 RESID 126 (V): N 126.579 126.579 121.447 5.132 RESID 126 (V): HA 4.566 4.566 4.799 -0.233 RESID 126 (V): C 173.829 173.829 173.467 0.362 RESID 126 (V): CA 58.701 58.701 58.970 -0.269 RESID 126 (V): CB 32.989 32.989 33.301 -0.312 RESID 126 (V): H 8.149 8.149 8.963 -0.814 RESID 127 (P): HA 4.035 4.035 4.703 -0.668 RESID 127 (P): C 177.766 177.766 177.662 0.104 RESID 127 (P): CA 63.684 63.684 62.507 1.177 RESID 127 (P): CB 32.178 32.178 32.630 -0.452 RESID 128 (G): N 108.618 108.618 109.394 -0.776 RESID 128 (G): CA 45.787 45.787 45.204 0.583 RESID 128 (G): H 7.970 7.970 8.385 -0.415 RESID 129 (S): N 113.620 113.620 117.134 -3.514 RESID 129 (S): HA 4.317 4.317 4.432 -0.115 RESID 129 (S): C 180.379 180.379 176.017 4.362 RESID 129 (S): CA 58.566 58.566 60.713 -2.147 RESID 129 (S): H 7.952 7.952 8.394 -0.442 RESID 130 (N): N 120.775 120.775 119.552 1.223 RESID 130 (N): HA 3.964 3.964 4.578 -0.614 RESID 130 (N): C 178.664 178.664 176.659 2.005 RESID 130 (N): CA 57.689 57.689 55.316 2.373 RESID 130 (N): CB 42.288 42.288 38.175 4.113 RESID 130 (N): H 8.300 8.300 8.407 -0.107 RESID 131 (K): N 119.316 119.316 119.519 -0.203 RESID 131 (K): HA 4.095 4.095 4.215 -0.120 RESID 131 (K): C 178.290 178.290 178.708 -0.418 RESID 131 (K): CA 59.062 59.062 57.556 1.506 RESID 131 (K): CB 29.745 29.745 32.369 -2.624 RESID 131 (K): H 7.896 7.896 8.465 -0.569 RESID 132 (K): N 117.523 117.523 121.520 -3.997 RESID 132 (K): C 176.927 176.927 178.348 -1.421 RESID 132 (K): CA 58.555 58.555 59.999 -1.444 RESID 132 (K): CB 30.578 30.578 32.446 -1.868 RESID 132 (K): H 7.791 7.791 8.120 -0.329 RESID 133 (K): HA 4.236 4.236 4.348 -0.112 RESID 133 (K): C 176.606 176.606 176.229 0.377 RESID 133 (K): CA 57.225 57.225 57.183 0.042 RESID 133 (K): CB 33.151 33.151 31.874 1.277 RESID 134 (D): N 120.311 120.311 119.072 1.239 RESID 134 (D): HA 4.584 4.584 4.766 -0.182 RESID 134 (D): C 176.899 176.899 176.288 0.611 RESID 134 (D): CA 54.402 54.402 53.226 1.176 RESID 134 (D): CB 41.568 41.568 41.370 0.198 RESID 134 (D): H 8.267 8.267 7.555 0.712 RESID 135 (G): N 108.751 108.751 108.318 0.433 RESID 135 (G): C 174.683 174.683 174.471 0.212 RESID 135 (G): CA 45.985 45.985 45.551 0.434 RESID 135 (G): H 8.235 8.235 7.549 0.686 RESID 136 (K): N 120.306 120.306 120.928 -0.622 RESID 136 (K): HA 4.279 4.279 4.370 -0.091 RESID 136 (K): C 175.145 175.145 176.757 -1.612 RESID 136 (K): CA 56.875 56.875 57.490 -0.615 RESID 136 (K): CB 32.987 32.987 33.399 -0.412 RESID 136 (K): H 8.148 8.148 8.192 -0.044 RESID 137 (N): N 118.958 118.958 114.814 4.144 RESID 137 (N): HA 4.707 4.707 4.797 -0.090 RESID 137 (N): C 175.849 175.849 175.932 -0.083 RESID 137 (N): CA 53.816 53.816 53.864 -0.048 RESID 137 (N): CB 39.070 39.070 39.182 -0.112 RESID 137 (N): H 8.406 8.406 7.948 0.458 RESID 138 (K): N 121.782 121.782 121.083 0.699 RESID 138 (K): HA 4.255 4.255 4.181 0.074 RESID 138 (K): CA 56.641 56.641 59.133 -2.492 RESID 138 (K): CB 32.911 32.911 32.394 0.517 RESID 138 (K): H 8.316 8.316 8.133 0.183 RESID 139 (E): N 121.053 121.053 119.500 1.553 RESID 139 (E): CA 57.449 57.449 59.698 -2.249 RESID 139 (E): CB 29.983 29.983 28.803 1.180 RESID 139 (E): H 8.459 8.459 8.654 -0.195 RESID 141 (E): N 122.191 122.191 119.291 2.900 RESID 141 (E): HA 4.268 4.268 4.065 0.203 RESID 141 (E): CA 64.025 64.025 59.301 4.724 RESID 141 (E): CB 32.117 32.117 29.454 2.663 RESID 141 (E): H 8.291 8.291 7.754 0.537 RESID 142 (Y): N 115.802 115.802 121.463 -5.661 RESID 142 (Y): HA 4.996 4.996 4.005 0.991 RESID 142 (Y): C 175.381 175.381 177.193 -1.812 RESID 142 (Y): CA 57.581 57.581 61.858 -4.277 RESID 142 (Y): CB 39.533 39.533 38.086 1.448 RESID 142 (Y): H 7.344 7.344 9.034 -1.690 RESID 143 (K): N 123.473 123.473 119.311 4.162 RESID 143 (K): HA 3.628 3.628 3.438 0.190 RESID 143 (K): C 177.659 177.659 178.561 -0.902 RESID 143 (K): CA 59.988 59.988 59.048 0.939 RESID 143 (K): CB 32.294 32.294 31.631 0.663 RESID 143 (K): H 7.376 7.376 8.351 -0.975 RESID 144 (E): N 118.799 118.799 118.777 0.022 RESID 144 (E): HA 4.048 4.048 3.935 0.113 RESID 144 (E): C 179.583 179.583 178.728 0.855 RESID 144 (E): CA 60.200 60.200 59.726 0.474 RESID 144 (E): CB 29.237 29.237 29.563 -0.326 RESID 144 (E): H 8.558 8.558 8.046 0.512 RESID 145 (S): N 116.121 116.121 115.279 0.842 RESID 145 (S): HA 4.319 4.319 4.147 0.172 RESID 145 (S): C 176.522 176.522 176.662 -0.140 RESID 145 (S): CA 61.990 61.990 61.791 0.199 RESID 145 (S): CB 63.293 63.293 63.104 0.189 RESID 145 (S): H 8.094 8.094 8.201 -0.107 RESID 146 (F): N 122.311 122.311 121.609 0.702 RESID 146 (F): HA 4.021 4.021 4.072 -0.051 RESID 146 (F): C 176.001 176.001 176.984 -0.983 RESID 146 (F): CA 62.504 62.504 60.222 2.282 RESID 146 (F): CB 39.861 39.861 38.569 1.292 RESID 146 (F): H 8.536 8.536 8.599 -0.063 RESID 147 (N): N 117.908 117.908 117.227 0.681 RESID 147 (N): HA 4.252 4.252 4.146 0.106 RESID 147 (N): C 178.315 178.315 177.337 0.978 RESID 147 (N): CA 56.226 56.226 56.721 -0.495 RESID 147 (N): CB 37.990 37.990 38.395 -0.405 RESID 147 (N): H 8.795 8.795 8.673 0.122 RESID 148 (E): N 119.868 119.868 120.862 -0.994 RESID 148 (E): HA 4.024 4.024 3.975 0.049 RESID 148 (E): C 179.410 179.410 178.668 0.742 RESID 148 (E): CA 59.710 59.710 59.423 0.287 RESID 148 (E): CB 30.063 30.063 29.583 0.480 RESID 148 (E): H 7.764 7.764 7.794 -0.030 RESID 149 (V): N 119.684 119.684 117.990 1.694 RESID 149 (V): HA 3.544 3.544 3.598 -0.054 RESID 149 (V): C 177.613 177.613 178.080 -0.467 RESID 149 (V): CA 66.977 66.977 66.212 0.765 RESID 149 (V): CB 30.605 30.605 30.994 -0.389 RESID 149 (V): H 7.973 7.973 7.985 -0.012 RESID 150 (V): N 119.782 119.782 121.412 -1.630 RESID 150 (V): HA 3.164 3.164 3.378 -0.214 RESID 150 (V): C 177.499 177.499 177.957 -0.458 RESID 150 (V): CA 68.301 68.301 66.396 1.905 RESID 150 (V): CB 31.483 31.483 30.344 1.139 RESID 150 (V): H 8.452 8.452 8.395 0.057 RESID 151 (K): N 118.842 118.842 118.630 0.212 RESID 151 (K): HA 4.024 4.024 3.835 0.189 RESID 151 (K): C 179.862 179.862 179.023 0.839 RESID 151 (K): CA 59.947 59.947 59.490 0.457 RESID 151 (K): CB 32.481 32.481 31.851 0.630 RESID 151 (K): H 7.595 7.595 7.703 -0.108 RESID 152 (E): N 120.243 120.243 119.451 0.792 RESID 152 (E): HA 4.052 4.052 4.050 0.002 RESID 152 (E): C 179.528 179.528 178.902 0.626 RESID 152 (E): CA 60.178 60.178 59.356 0.822 RESID 152 (E): CB 29.949 29.949 29.201 0.748 RESID 152 (E): H 7.513 7.513 8.006 -0.493 RESID 153 (V): N 120.596 120.596 120.144 0.452 RESID 153 (V): HA 3.464 3.464 3.600 -0.136 RESID 153 (V): C 177.984 177.984 178.212 -0.228 RESID 153 (V): CA 68.047 68.047 65.961 2.086 RESID 153 (V): CB 32.056 32.056 30.829 1.227 RESID 153 (V): H 8.649 8.649 7.683 0.966 RESID 154 (Q): N 118.317 118.317 119.174 -0.857 RESID 154 (Q): HA 3.986 3.986 4.084 -0.098 RESID 154 (Q): C 178.984 178.984 177.916 1.068 RESID 154 (Q): CA 59.716 59.716 58.058 1.658 RESID 154 (Q): CB 28.261 28.261 28.994 -0.733 RESID 154 (Q): H 8.947 8.947 8.001 0.946 RESID 155 (A): N 120.688 120.688 121.996 -1.308 RESID 155 (A): HA 3.484 3.484 4.118 -0.634 RESID 155 (A): C 180.759 180.759 178.191 2.568 RESID 155 (A): CA 55.257 55.257 53.447 1.810 RESID 155 (A): CB 18.446 18.446 19.138 -0.692 RESID 155 (A): H 7.494 7.494 7.941 -0.447 N HA C CA CB H RESID 38 (K): 0.129 -0.010 1.336 1.299 1.207 0.015 RESID 39 (L): 0.562 0.271 0.238 -0.696 -1.021 0.140 RESID 40 (N): 3.276 -0.298 -1.194 1.554 2.289 1.221 RESID 41 (K): -4.290 -0.031 0.307 0.655 0.508 -0.207 RESID 42 (K): -0.659 -0.030 1.205 0.577 1.095 -0.549 RESID 43 (V): 2.948 -0.464 -0.194 0.653 -0.298 1.038 RESID 44 (L): 1.680 -0.149 0.884 0.517 0.152 0.085 RESID 45 (K): 0.480 -0.067 -0.322 0.962 0.999 -0.430 RESID 46 (T): -0.464 0.212 -0.530 1.736 -0.233 -0.359 RESID 47 (V): 0.598 -0.380 0.760 1.992 -0.148 0.599 RESID 48 (K): -1.819 -0.171 ----- 0.531 0.810 -0.391 RESID 49 (K): 2.672 -0.096 0.205 1.095 1.420 -0.493 RESID 50 (A): 0.099 -0.249 1.159 0.370 1.491 0.522 RESID 51 (S): 2.055 0.602 2.082 0.382 -0.044 0.377 RESID 52 (K): 5.196 -0.171 0.343 1.578 -0.475 0.156 RESID 53 (A): -1.510 -0.025 -1.165 0.909 0.969 -0.089 RESID 54 (K): -5.768 0.130 1.762 0.161 -1.644 0.030 RESID 55 (N): 1.954 0.173 -1.082 -1.167 -0.378 0.123 RESID 56 (V): -0.648 0.407 0.842 1.202 1.613 0.092 RESID 57 (K): -0.957 -0.037 0.091 -0.258 0.037 0.434 RESID 58 (R): -1.335 0.402 -0.352 0.783 2.234 0.185 RESID 59 (G): 0.415 ----- -0.850 0.697 ----- -0.285 RESID 60 (V): -2.076 0.269 -0.809 2.248 0.261 -0.299 RESID 61 (K): -1.899 -0.271 1.767 1.580 0.493 -0.265 RESID 62 (E): -1.309 -0.229 0.976 -0.209 0.954 0.231 RESID 63 (V): 2.155 -0.612 -1.210 2.733 0.827 -0.314 RESID 64 (V): -2.085 -0.401 0.189 1.213 -0.188 0.562 RESID 65 (K): -1.654 -0.163 0.214 0.356 0.443 -0.333 RESID 66 (A): -1.002 0.007 0.271 0.508 0.844 -0.484 RESID 67 (L): 3.544 -0.094 2.271 0.926 0.807 0.718 RESID 68 (R): -3.437 -0.350 0.408 1.183 -0.431 0.290 RESID 69 (K): 1.263 0.037 -0.186 0.039 0.384 -0.631 RESID 70 (G): 2.425 ----- 1.315 1.068 ----- 0.025 RESID 71 (E): -1.766 -0.278 0.609 2.420 1.595 -0.558 RESID 72 (K): -4.461 0.617 0.366 0.780 0.503 0.663 RESID 73 (G): -2.930 ----- -1.233 0.885 ----- -1.578 RESID 74 (L): 2.369 -0.012 0.001 -0.246 1.233 0.671 RESID 75 (V): 3.836 0.857 -1.449 0.415 2.011 -0.365 RESID 76 (V): -0.814 -0.162 -1.473 -0.611 2.295 -0.217 RESID 77 (I): -1.448 -0.739 0.177 2.189 -1.147 -0.308 RESID 78 (A): 1.970 -0.346 -0.879 1.681 0.279 0.196 RESID 79 (G): -6.635 ----- -1.126 -0.410 ----- 0.102 RESID 80 (D): -0.928 0.248 0.949 -1.447 -2.206 0.087 RESID 81 (I): -3.777 -0.274 0.274 -1.111 0.096 -0.610 RESID 82 (S): -2.663 -0.054 4.418 -0.919 0.096 -0.259 RESID 83 (P): ----- -0.311 ----- -0.200 -1.600 ----- RESID 84 (A): 2.207 -0.263 -0.125 0.751 0.436 -0.279 RESID 85 (D): -5.691 -0.037 -0.384 -1.137 0.418 -0.363 RESID 86 (V): -2.562 0.255 -0.653 -1.508 1.120 -0.621 RESID 87 (I): -10.265 0.773 1.446 -3.705 3.660 -0.656 RESID 88 (S): 0.336 0.094 ----- 0.557 -0.948 0.005 RESID 89 (H): -1.118 0.160 -0.784 -3.027 3.046 0.282 RESID 90 (I): 2.557 0.909 ----- -4.499 7.476 -0.562 RESID 91 (P): ----- -1.351 -1.937 1.319 0.376 ----- RESID 92 (V): -4.581 -0.132 -0.096 -0.054 0.426 -0.646 RESID 93 (L): 1.982 0.012 1.700 -0.225 2.099 -1.034 RESID 94 (C): -1.367 -0.322 1.792 1.622 -1.329 0.282 RESID 95 (E): 1.342 -0.597 3.392 1.323 -0.388 0.275 RESID 96 (D): 1.985 -0.167 0.655 1.590 -0.173 0.507 RESID 97 (H): 0.569 -0.193 -0.432 1.496 -2.894 -0.105 RESID 98 (S): -0.609 -0.112 0.751 0.201 -0.657 -0.360 RESID 99 (V): 1.201 -0.408 -0.391 -0.098 0.492 0.274 RESID 100 (P): ----- -0.226 -1.799 0.116 2.366 ----- RESID 101 (Y): -9.711 1.127 -3.012 -2.091 1.221 -1.749 RESID 102 (I): -14.739 0.458 -1.266 -3.252 1.415 -0.788 RESID 103 (F): -1.134 0.578 2.018 1.264 -0.743 0.612 RESID 104 (I): -2.056 -1.657 1.179 -0.372 -1.724 -0.213 RESID 105 (P): ----- -0.712 1.335 1.725 5.703 ----- RESID 106 (S): -4.308 -0.445 0.514 2.627 -1.690 -0.133 RESID 107 (K): -6.637 0.262 ----- -0.581 -1.256 -0.459 RESID 108 (Q): 5.769 -0.055 ----- 0.050 0.746 -0.180 RESID 109 (D): 0.243 -0.135 0.142 ----- ----- 0.462 RESID 110 (L): 0.918 0.047 -0.700 -1.276 -0.817 -0.324 RESID 111 (G): -0.161 ----- -0.279 0.933 ----- -0.333 RESID 112 (A): -1.567 0.009 0.942 -0.730 0.264 -0.052 RESID 113 (A): 2.834 -0.189 -1.872 0.736 -0.422 -0.121 RESID 114 (G): -3.641 ----- ----- -0.385 ----- -0.355 RESID 115 (A): ----- -0.384 -0.740 1.705 -0.447 ----- RESID 116 (T): -1.511 0.668 ----- -7.252 -3.869 -0.493 RESID 119 (P): ----- -0.460 ----- ----- -0.058 ----- RESID 120 (T): 4.374 ----- 0.812 ----- 0.298 0.069 RESID 121 (S): 2.092 -0.221 -0.483 1.134 0.376 -1.102 RESID 122 (V): -2.703 0.342 -1.310 -0.513 0.227 -0.356 RESID 123 (V): -5.602 0.233 0.321 -0.836 0.851 0.211 RESID 124 (F): -6.543 0.240 -0.290 -1.951 1.988 -0.183 RESID 125 (I): -0.482 0.057 -1.822 1.605 1.867 0.015 RESID 126 (V): 5.132 -0.233 0.362 -0.269 -0.312 -0.814 RESID 127 (P): ----- -0.668 0.104 1.177 -0.452 ----- RESID 128 (G): -0.776 ----- ----- 0.583 ----- -0.415 RESID 129 (S): -3.514 -0.115 4.362 -2.147 ----- -0.442 RESID 130 (N): 1.223 -0.614 2.005 2.373 4.113 -0.107 RESID 131 (K): -0.203 -0.120 -0.418 1.506 -2.624 -0.569 RESID 132 (K): -3.997 ----- -1.421 -1.444 -1.868 -0.329 RESID 133 (K): ----- -0.112 0.377 0.042 1.277 ----- RESID 134 (D): 1.239 -0.182 0.611 1.176 0.198 0.712 RESID 135 (G): 0.433 ----- 0.212 0.434 ----- 0.686 RESID 136 (K): -0.622 -0.091 -1.612 -0.615 -0.412 -0.044 RESID 137 (N): 4.144 -0.090 -0.083 -0.048 -0.112 0.458 RESID 138 (K): 0.699 0.074 ----- -2.492 0.517 0.183 RESID 139 (E): 1.553 ----- ----- -2.249 1.180 -0.195 RESID 141 (E): 2.900 0.203 ----- 4.724 2.663 0.537 RESID 142 (Y): -5.661 0.991 -1.812 -4.277 1.448 -1.690 RESID 143 (K): 4.162 0.190 -0.902 0.939 0.663 -0.975 RESID 144 (E): 0.022 0.113 0.855 0.474 -0.326 0.512 RESID 145 (S): 0.842 0.172 -0.140 0.199 0.189 -0.107 RESID 146 (F): 0.702 -0.051 -0.983 2.282 1.292 -0.063 RESID 147 (N): 0.681 0.106 0.978 -0.495 -0.405 0.122 RESID 148 (E): -0.994 0.049 0.742 0.287 0.480 -0.030 RESID 149 (V): 1.694 -0.054 -0.467 0.765 -0.389 -0.012 RESID 150 (V): -1.630 -0.214 -0.458 1.905 1.139 0.057 RESID 151 (K): 0.212 0.189 0.839 0.457 0.630 -0.108 RESID 152 (E): 0.792 0.002 0.626 0.822 0.748 -0.493 RESID 153 (V): 0.452 -0.136 -0.228 2.086 1.227 0.966 RESID 154 (Q): -0.857 -0.098 1.068 1.658 -0.733 0.946 RESID 155 (A): -1.308 -0.634 2.568 1.810 -0.692 -0.447 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 108 Average Difference: 0.615 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 121 Average Difference: 0.016 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.373 ppm Count: 103 Average Difference: -0.115 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 1.667 ppm Count: 113 Average Difference: -0.281 +/- 1.650 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 106 Average Difference: -0.446 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 108 Average Difference: 0.107 +/- 0.533 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.483 1.453 RESID 37 (K): HA 4.053 4.053 4.087 -0.034 RESID 37 (K): C 172.929 172.929 178.364 -5.435 RESID 37 (K): CA 60.975 60.975 59.193 1.782 RESID 37 (K): CB 32.607 32.607 32.164 0.443 RESID 37 (K): H 7.564 7.564 8.660 -1.096 RESID 38 (K): N 118.300 118.300 119.227 -0.927 RESID 38 (K): HA 4.045 4.045 4.204 -0.159 RESID 38 (K): C 179.361 179.361 178.522 0.839 RESID 38 (K): CA 59.930 59.930 58.561 1.369 RESID 38 (K): CB 32.885 32.885 32.081 0.804 RESID 38 (K): H 8.234 8.234 8.348 -0.114 RESID 39 (L): N 122.081 122.081 122.081 0.000 RESID 39 (L): HA 4.135 4.135 3.908 0.227 RESID 39 (L): C 178.433 178.433 177.988 0.445 RESID 39 (L): CA 57.726 57.726 58.668 -0.942 RESID 39 (L): CB 40.588 40.588 41.882 -1.294 RESID 39 (L): H 7.856 7.856 7.807 0.049 RESID 40 (N): N 118.758 118.758 117.012 1.746 RESID 40 (N): HA 3.994 3.994 4.252 -0.258 RESID 40 (N): C 176.246 176.246 177.268 -1.022 RESID 40 (N): CA 57.843 57.843 56.465 1.378 RESID 40 (N): CB 40.430 40.430 38.439 1.991 RESID 40 (N): H 9.241 9.241 8.015 1.226 RESID 41 (K): N 115.665 115.665 119.682 -4.017 RESID 41 (K): HA 3.929 3.929 3.902 0.027 RESID 41 (K): C 179.318 179.318 179.095 0.223 RESID 41 (K): CA 60.130 60.130 59.227 0.903 RESID 41 (K): CB 32.580 32.580 31.884 0.697 RESID 41 (K): H 7.239 7.239 7.525 -0.286 RESID 42 (K): N 119.038 119.038 119.484 -0.446 RESID 42 (K): HA 4.037 4.037 4.029 0.008 RESID 42 (K): C 180.428 180.428 179.078 1.350 RESID 42 (K): CA 60.178 60.178 59.285 0.893 RESID 42 (K): CB 33.670 33.670 32.268 1.402 RESID 42 (K): H 7.358 7.358 7.937 -0.579 RESID 43 (V): N 122.489 122.489 119.591 2.898 RESID 43 (V): HA 3.263 3.263 3.678 -0.415 RESID 43 (V): C 177.823 177.823 178.405 -0.582 RESID 43 (V): CA 67.836 67.836 66.736 1.100 RESID 43 (V): CB 31.523 31.523 31.403 0.120 RESID 43 (V): H 9.167 9.167 8.121 1.046 RESID 44 (L): N 119.740 119.740 119.789 -0.049 RESID 44 (L): HA 3.964 3.964 3.832 0.132 RESID 44 (L): C 179.700 179.700 179.272 0.428 RESID 44 (L): CA 58.742 58.742 58.569 0.173 RESID 44 (L): CB 41.239 41.239 41.102 0.137 RESID 44 (L): H 8.437 8.437 8.365 0.072 RESID 45 (K): N 119.832 119.832 118.868 0.964 RESID 45 (K): HA 4.013 4.013 4.029 -0.016 RESID 45 (K): C 178.847 178.847 179.148 -0.301 RESID 45 (K): CA 60.146 60.146 59.750 0.396 RESID 45 (K): CB 32.583 32.583 32.016 0.567 RESID 45 (K): H 7.857 7.857 8.232 -0.375 RESID 46 (T): N 116.695 116.695 117.672 -0.977 RESID 46 (T): HA 4.327 4.327 4.095 0.232 RESID 46 (T): C 176.211 176.211 176.363 -0.152 RESID 46 (T): CA 68.237 68.237 67.658 0.579 RESID 46 (T): CB 68.312 68.312 68.841 -0.529 RESID 46 (T): H 7.796 7.796 7.992 -0.196 RESID 47 (V): N 122.013 122.013 121.793 0.220 RESID 47 (V): HA 3.235 3.235 3.736 -0.501 RESID 47 (V): C 177.909 177.909 177.089 0.820 RESID 47 (V): CA 67.838 67.838 65.996 1.842 RESID 47 (V): CB 31.706 31.706 31.773 -0.067 RESID 47 (V): H 8.762 8.762 8.263 0.499 RESID 48 (K): N 118.035 118.035 119.571 -1.536 RESID 48 (K): HA 3.828 3.828 4.013 -0.185 RESID 48 (K): CA 59.960 59.960 59.328 0.632 RESID 48 (K): CB 32.837 32.837 32.246 0.591 RESID 48 (K): H 7.492 7.492 8.278 -0.786 RESID 49 (K): N 120.565 120.565 117.023 3.542 RESID 49 (K): HA 3.952 3.952 4.154 -0.202 RESID 49 (K): C 179.608 179.608 179.088 0.520 RESID 49 (K): CA 59.950 59.950 58.346 1.604 RESID 49 (K): CB 33.723 33.723 32.612 1.111 RESID 49 (K): H 7.498 7.498 7.886 -0.388 RESID 50 (A): N 122.192 122.192 122.067 0.125 RESID 50 (A): HA 3.467 3.467 3.785 -0.318 RESID 50 (A): C 179.970 179.970 179.303 0.667 RESID 50 (A): CA 54.950 54.950 54.392 0.557 RESID 50 (A): CB 19.270 19.270 17.545 1.725 RESID 50 (A): H 8.529 8.529 7.970 0.559 RESID 51 (S): N 116.624 116.624 112.799 3.825 RESID 51 (S): HA 4.696 4.696 4.147 0.549 RESID 51 (S): C 178.705 178.705 176.098 2.607 RESID 51 (S): CA 62.206 62.206 60.761 1.446 RESID 51 (S): CB 62.918 62.918 62.958 -0.040 RESID 51 (S): H 8.542 8.542 8.069 0.473 RESID 52 (K): N 124.866 124.866 120.578 4.288 RESID 52 (K): HA 4.051 4.051 4.218 -0.167 RESID 52 (K): C 177.563 177.563 176.968 0.595 RESID 52 (K): CA 59.290 59.290 57.185 2.104 RESID 52 (K): CB 32.104 32.104 32.691 -0.587 RESID 52 (K): H 7.553 7.553 7.308 0.245 RESID 53 (A): N 118.801 118.801 120.161 -1.360 RESID 53 (A): HA 4.280 4.280 4.461 -0.181 RESID 53 (A): C 175.253 175.253 176.542 -1.289 RESID 53 (A): CA 52.222 52.222 51.305 0.917 RESID 53 (A): CB 19.566 19.566 19.046 0.520 RESID 53 (A): H 7.092 7.092 7.488 -0.396 RESID 54 (K): N 112.119 112.119 117.350 -5.231 RESID 54 (K): HA 4.027 4.027 3.925 0.102 RESID 54 (K): C 177.191 177.191 175.413 1.778 RESID 54 (K): CA 57.435 57.435 57.224 0.211 RESID 54 (K): CB 28.420 28.420 30.140 -1.720 RESID 54 (K): H 7.644 7.644 7.750 -0.106 RESID 55 (N): N 116.236 116.236 114.361 1.875 RESID 55 (N): HA 5.090 5.090 4.766 0.324 RESID 55 (N): C 173.176 173.176 174.114 -0.938 RESID 55 (N): CA 51.617 51.617 53.669 -2.052 RESID 55 (N): CB 40.642 40.642 41.057 -0.415 RESID 55 (N): H 8.099 8.099 7.880 0.219 RESID 56 (V): N 115.268 115.268 118.472 -3.204 RESID 56 (V): HA 4.864 4.864 4.211 0.653 RESID 56 (V): C 175.526 175.526 174.276 1.250 RESID 56 (V): CA 61.314 61.314 60.460 0.854 RESID 56 (V): CB 35.532 35.532 33.157 2.375 RESID 56 (V): H 7.621 7.621 7.657 -0.036 RESID 57 (K): N 126.903 126.903 129.391 -2.488 RESID 57 (K): HA 4.682 4.682 4.740 -0.058 RESID 57 (K): C 175.564 175.564 175.105 0.459 RESID 57 (K): CA 54.694 54.694 54.102 0.592 RESID 57 (K): CB 33.975 33.975 33.368 0.607 RESID 57 (K): H 9.006 9.006 8.535 0.471 RESID 58 (R): N 122.053 122.053 123.214 -1.161 RESID 58 (R): HA 4.850 4.850 4.487 0.363 RESID 58 (R): C 176.136 176.136 176.443 -0.307 RESID 58 (R): CA 56.100 56.100 55.312 0.788 RESID 58 (R): CB 33.752 33.752 31.669 2.083 RESID 58 (R): H 8.994 8.994 8.922 0.072 RESID 59 (G): N 110.836 110.836 109.148 1.688 RESID 59 (G): C 173.053 173.053 174.240 -1.187 RESID 59 (G): CA 45.028 45.028 44.365 0.663 RESID 59 (G): H 8.205 8.205 8.333 -0.128 RESID 60 (V): N 119.573 119.573 122.258 -2.685 RESID 60 (V): HA 4.117 4.117 3.804 0.313 RESID 60 (V): C 176.366 176.366 177.245 -0.879 RESID 60 (V): CA 67.542 67.542 65.510 2.031 RESID 60 (V): CB 32.147 32.147 31.971 0.175 RESID 60 (V): H 8.219 8.219 8.563 -0.344 RESID 61 (K): N 117.987 117.987 119.361 -1.374 RESID 61 (K): HA 3.896 3.896 4.006 -0.110 RESID 61 (K): C 180.230 180.230 178.554 1.676 RESID 61 (K): CA 60.492 60.492 60.064 0.428 RESID 61 (K): CB 32.356 32.356 31.976 0.380 RESID 61 (K): H 8.112 8.112 8.472 -0.360 RESID 62 (E): N 117.610 117.610 119.019 -1.409 RESID 62 (E): HA 3.937 3.937 4.067 -0.131 RESID 62 (E): C 180.103 180.103 179.309 0.794 RESID 62 (E): CA 59.119 59.119 59.429 -0.310 RESID 62 (E): CB 30.052 30.052 29.102 0.950 RESID 62 (E): H 8.493 8.493 8.358 0.135 RESID 63 (V): N 120.585 120.585 121.198 -0.613 RESID 63 (V): HA 3.478 3.478 3.792 -0.314 RESID 63 (V): C 176.970 176.970 177.675 -0.705 RESID 63 (V): CA 68.197 68.197 67.518 0.679 RESID 63 (V): CB 31.632 31.632 32.130 -0.498 RESID 63 (V): H 8.241 8.241 7.949 0.292 RESID 64 (V): N 118.622 118.622 119.037 -0.415 RESID 64 (V): HA 3.333 3.333 3.564 -0.231 RESID 64 (V): C 177.709 177.709 177.575 0.134 RESID 64 (V): CA 67.751 67.751 66.364 1.387 RESID 64 (V): CB 31.553 31.553 31.570 -0.017 RESID 64 (V): H 8.510 8.510 8.028 0.482 RESID 65 (K): N 118.138 118.138 119.549 -1.411 RESID 65 (K): HA 3.855 3.855 3.999 -0.144 RESID 65 (K): C 178.693 178.693 178.521 0.172 RESID 65 (K): CA 59.986 59.986 59.651 0.335 RESID 65 (K): CB 32.800 32.800 32.357 0.443 RESID 65 (K): H 7.533 7.533 8.110 -0.577 RESID 66 (A): N 120.585 120.585 121.431 -0.846 RESID 66 (A): HA 4.049 4.049 4.098 -0.049 RESID 66 (A): C 179.745 179.745 178.768 0.977 RESID 66 (A): CA 55.288 55.288 54.455 0.833 RESID 66 (A): CB 19.207 19.207 18.203 1.004 RESID 66 (A): H 7.489 7.489 7.894 -0.405 RESID 67 (L): N 119.402 119.402 115.684 3.718 RESID 67 (L): HA 3.976 3.976 4.275 -0.299 RESID 67 (L): C 180.917 180.917 178.418 2.499 RESID 67 (L): CA 58.115 58.115 56.846 1.269 RESID 67 (L): CB 42.554 42.554 41.980 0.574 RESID 67 (L): H 8.332 8.332 7.587 0.745 RESID 68 (R): N 116.408 116.408 119.106 -2.698 RESID 68 (R): HA 3.787 3.787 4.165 -0.378 RESID 68 (R): C 178.472 178.472 178.034 0.438 RESID 68 (R): CA 59.581 59.581 58.383 1.198 RESID 68 (R): CB 29.946 29.946 30.590 -0.644 RESID 68 (R): H 8.147 8.147 8.062 0.085 RESID 69 (K): N 117.866 117.866 117.897 -0.031 RESID 69 (K): HA 4.232 4.232 4.252 -0.020 RESID 69 (K): C 177.005 177.005 176.942 0.063 RESID 69 (K): CA 56.788 56.788 56.508 0.280 RESID 69 (K): CB 33.008 33.008 32.346 0.662 RESID 69 (K): H 7.606 7.606 8.196 -0.590 RESID 70 (G): N 106.799 106.799 104.554 2.245 RESID 70 (G): C 175.547 175.547 174.590 0.957 RESID 70 (G): CA 45.969 45.969 45.223 0.746 RESID 70 (G): H 7.678 7.678 7.993 -0.315 RESID 71 (E): N 119.492 119.492 122.548 -3.056 RESID 71 (E): HA 4.199 4.199 4.268 -0.069 RESID 71 (E): C 175.625 175.625 175.450 0.175 RESID 71 (E): CA 57.696 57.696 55.533 2.163 RESID 71 (E): CB 29.620 29.620 28.331 1.289 RESID 71 (E): H 7.686 7.686 8.524 -0.838 RESID 72 (K): N 118.433 118.433 120.669 -2.236 RESID 72 (K): HA 4.863 4.863 4.524 0.339 RESID 72 (K): C 175.983 175.983 176.255 -0.272 RESID 72 (K): CA 54.299 54.299 54.277 0.022 RESID 72 (K): CB 35.140 35.140 33.938 1.202 RESID 72 (K): H 8.202 8.202 7.750 0.452 RESID 73 (G): N 104.719 104.719 107.574 -2.855 RESID 73 (G): C 172.071 172.071 173.317 -1.246 RESID 73 (G): CA 46.798 46.798 46.081 0.716 RESID 73 (G): H 7.214 7.214 8.932 -1.718 RESID 74 (L): N 125.471 125.471 123.036 2.435 RESID 74 (L): HA 4.992 4.992 4.953 0.039 RESID 74 (L): C 174.651 174.651 174.651 0.000 RESID 74 (L): CA 54.686 54.686 54.676 0.010 RESID 74 (L): CB 47.360 47.360 45.822 1.538 RESID 74 (L): H 8.930 8.930 8.266 0.664 RESID 75 (V): N 130.975 130.975 128.784 2.191 RESID 75 (V): HA 4.649 4.649 3.988 0.661 RESID 75 (V): C 173.868 173.868 175.377 -1.509 RESID 75 (V): CA 62.513 62.513 60.049 2.464 RESID 75 (V): CB 32.856 32.856 30.111 2.745 RESID 75 (V): H 8.549 8.549 8.968 -0.419 RESID 76 (V): N 127.452 127.452 129.484 -2.032 RESID 76 (V): HA 4.645 4.645 4.319 0.326 RESID 76 (V): C 173.931 173.931 175.193 -1.262 RESID 76 (V): CA 61.015 61.015 61.312 -0.297 RESID 76 (V): CB 33.844 33.844 30.851 2.993 RESID 76 (V): H 8.754 8.754 8.430 0.324 RESID 77 (I): N 126.301 126.301 127.959 -1.658 RESID 77 (I): HA 4.455 4.455 5.111 -0.656 RESID 77 (I): C 174.965 174.965 174.403 0.562 RESID 77 (I): CA 59.842 59.842 57.915 1.927 RESID 77 (I): CB 40.257 40.257 40.204 0.053 RESID 77 (I): H 8.530 8.530 8.612 -0.082 RESID 78 (A): N 128.716 128.716 129.377 -0.661 RESID 78 (A): HA 4.469 4.469 4.741 -0.272 RESID 78 (A): C 177.979 177.979 177.964 0.015 RESID 78 (A): CA 52.398 52.398 50.251 2.147 RESID 78 (A): CB 19.600 19.600 19.814 -0.214 RESID 78 (A): H 8.538 8.538 8.387 0.151 RESID 79 (G): N 104.343 104.343 108.656 -4.313 RESID 79 (G): C 173.472 173.472 173.985 -0.513 RESID 79 (G): CA 46.239 46.239 45.971 0.268 RESID 79 (G): H 9.090 9.090 7.875 1.215 RESID 80 (D): N 118.154 118.154 119.405 -1.251 RESID 80 (D): HA 4.855 4.855 4.897 -0.042 RESID 80 (D): C 176.500 176.500 175.271 1.229 RESID 80 (D): CA 52.804 52.804 53.886 -1.082 RESID 80 (D): CB 39.410 39.410 41.255 -1.845 RESID 80 (D): H 8.603 8.603 8.208 0.395 RESID 81 (I): N 118.477 118.477 116.370 2.107 RESID 81 (I): HA 4.073 4.073 4.512 -0.439 RESID 81 (I): C 173.822 173.822 175.841 -2.019 RESID 81 (I): CA 59.882 59.882 61.489 -1.607 RESID 81 (I): CB 39.136 39.136 39.199 -0.063 RESID 81 (I): H 6.846 6.846 7.372 -0.526 RESID 82 (S): N 117.552 117.552 120.362 -2.810 RESID 82 (S): HA 4.628 4.628 4.463 0.165 RESID 82 (S): C 176.920 176.920 174.332 2.588 RESID 82 (S): CA 55.444 55.444 58.287 -2.843 RESID 82 (S): CB 65.268 65.268 63.653 1.615 RESID 82 (S): H 7.774 7.774 7.775 -0.001 RESID 83 (P): HA 4.259 4.259 4.554 -0.295 RESID 83 (P): CA 62.312 62.312 62.859 -0.547 RESID 83 (P): CB 30.564 30.564 32.178 -1.614 RESID 84 (A): N 122.207 122.207 119.679 2.528 RESID 84 (A): HA 3.978 3.978 4.288 -0.310 RESID 84 (A): C 178.699 178.699 179.067 -0.368 RESID 84 (A): CA 54.704 54.704 53.959 0.745 RESID 84 (A): CB 19.393 19.393 18.788 0.605 RESID 84 (A): H 8.091 8.091 8.400 -0.309 RESID 85 (D): N 113.440 113.440 120.124 -6.684 RESID 85 (D): HA 4.338 4.338 4.428 -0.090 RESID 85 (D): C 177.723 177.723 177.772 -0.049 RESID 85 (D): CA 56.203 56.203 56.872 -0.669 RESID 85 (D): CB 40.562 40.562 40.119 0.443 RESID 85 (D): H 8.148 8.148 8.806 -0.658 RESID 86 (V): N 116.604 116.604 116.457 0.147 RESID 86 (V): HA 3.925 3.925 3.660 0.265 RESID 86 (V): C 176.966 176.966 177.026 -0.060 RESID 86 (V): CA 65.241 65.241 65.948 -0.707 RESID 86 (V): CB 32.467 32.467 31.631 0.836 RESID 86 (V): H 7.538 7.538 7.331 0.207 RESID 87 (I): N 108.211 108.211 118.665 -10.454 RESID 87 (I): HA 4.565 4.565 3.808 0.757 RESID 87 (I): C 178.116 178.116 177.182 0.934 RESID 87 (I): CA 60.165 60.165 63.530 -3.365 RESID 87 (I): CB 41.048 41.048 37.456 3.592 RESID 87 (I): H 7.283 7.283 7.705 -0.422 RESID 88 (S): N 116.088 116.088 115.337 0.751 RESID 88 (S): HA 4.538 4.538 4.321 0.217 RESID 88 (S): CA 61.852 61.852 60.657 1.195 RESID 88 (S): CB 62.604 62.604 63.723 -1.119 RESID 88 (S): H 7.845 7.845 7.914 -0.069 RESID 89 (H): N 121.004 121.004 122.093 -1.089 RESID 89 (H): HA 4.590 4.590 4.451 0.139 RESID 89 (H): C 176.530 176.530 177.168 -0.638 RESID 89 (H): CA 56.554 56.554 58.634 -2.080 RESID 89 (H): CB 33.261 33.261 30.665 2.596 RESID 89 (H): H 8.450 8.450 8.053 0.397 RESID 90 (I): N 123.909 123.909 121.340 2.569 RESID 90 (I): HA 4.583 4.583 3.453 1.130 RESID 90 (I): CA 62.230 62.230 67.665 -5.435 RESID 90 (I): CB 42.418 42.418 35.761 6.657 RESID 90 (I): H 8.142 8.142 8.553 -0.411 RESID 91 (P): HA 2.974 2.974 4.251 -1.277 RESID 91 (P): C 177.132 177.132 178.602 -1.470 RESID 91 (P): CA 66.917 66.917 65.742 1.175 RESID 91 (P): CB 31.519 31.519 31.027 0.491 RESID 92 (V): N 114.761 114.761 119.588 -4.827 RESID 92 (V): HA 3.570 3.570 3.709 -0.139 RESID 92 (V): C 177.995 177.995 178.060 -0.065 RESID 92 (V): CA 66.358 66.358 66.319 0.039 RESID 92 (V): CB 31.694 31.694 31.449 0.245 RESID 92 (V): H 6.505 6.505 7.191 -0.686 RESID 93 (L): N 120.572 120.572 118.848 1.724 RESID 93 (L): HA 4.200 4.200 4.069 0.131 RESID 93 (L): C 180.452 180.452 178.803 1.649 RESID 93 (L): CA 57.938 57.938 57.952 -0.014 RESID 93 (L): CB 43.394 43.394 40.796 2.598 RESID 93 (L): H 7.432 7.432 8.297 -0.865 RESID 94 (C): N 117.330 117.330 118.692 -1.362 RESID 94 (C): HA 3.827 3.827 4.186 -0.359 RESID 94 (C): C 177.986 177.986 176.156 1.830 RESID 94 (C): CA 65.483 65.483 62.906 2.577 RESID 94 (C): CB 26.552 26.552 27.741 -1.188 RESID 94 (C): H 8.423 8.423 8.014 0.409 RESID 95 (E): N 120.766 120.766 117.218 3.548 RESID 95 (E): HA 3.512 3.512 4.198 -0.686 RESID 95 (E): C 180.736 180.736 177.722 3.014 RESID 95 (E): CA 59.909 59.909 58.533 1.376 RESID 95 (E): CB 29.108 29.108 29.322 -0.214 RESID 95 (E): H 8.237 8.237 7.901 0.336 RESID 96 (D): N 120.591 120.591 118.232 2.359 RESID 96 (D): HA 4.311 4.311 4.480 -0.169 RESID 96 (D): C 178.004 178.004 177.167 0.837 RESID 96 (D): CA 57.549 57.549 56.266 1.283 RESID 96 (D): CB 41.083 41.083 41.710 -0.627 RESID 96 (D): H 8.345 8.345 7.839 0.506 RESID 97 (H): N 115.844 115.844 115.153 0.691 RESID 97 (H): HA 4.575 4.575 4.854 -0.279 RESID 97 (H): C 173.728 173.728 174.540 -0.812 RESID 97 (H): CA 57.418 57.418 56.023 1.395 RESID 97 (H): CB 30.067 30.067 32.660 -2.593 RESID 97 (H): H 7.663 7.663 7.781 -0.118 RESID 98 (S): N 114.813 114.813 115.829 -1.016 RESID 98 (S): HA 4.097 4.097 4.130 -0.033 RESID 98 (S): C 173.789 173.789 172.607 1.182 RESID 98 (S): CA 59.255 59.255 59.280 -0.025 RESID 98 (S): CB 61.602 61.602 62.387 -0.785 RESID 98 (S): H 7.861 7.861 8.247 -0.386 RESID 99 (V): N 123.227 123.227 121.927 1.300 RESID 99 (V): HA 4.157 4.157 4.628 -0.471 RESID 99 (V): C 174.345 174.345 174.424 -0.079 RESID 99 (V): CA 58.923 58.923 58.922 0.001 RESID 99 (V): CB 35.133 35.133 35.376 -0.242 RESID 99 (V): H 8.603 8.603 8.315 0.288 RESID 100 (P): HA 4.260 4.260 4.501 -0.241 RESID 100 (P): C 173.335 173.335 175.187 -1.852 RESID 100 (P): CA 63.165 63.165 63.030 0.135 RESID 100 (P): CB 32.083 32.083 29.766 2.317 RESID 101 (Y): N 114.840 114.840 124.875 -10.035 RESID 101 (Y): HA 5.900 5.900 4.741 1.159 RESID 101 (Y): C 170.503 170.503 173.227 -2.724 RESID 101 (Y): CA 53.986 53.986 56.789 -2.803 RESID 101 (Y): CB 41.998 41.998 40.965 1.033 RESID 101 (Y): H 6.219 6.219 8.004 -1.785 RESID 102 (I): N 112.118 112.118 124.792 -12.674 RESID 102 (I): HA 4.488 4.488 4.069 0.419 RESID 102 (I): C 171.963 171.963 173.087 -1.124 RESID 102 (I): CA 55.343 55.343 58.907 -3.564 RESID 102 (I): CB 43.317 43.317 42.238 1.079 RESID 102 (I): H 7.954 7.954 8.496 -0.542 RESID 103 (F): N 122.272 122.272 126.050 -3.778 RESID 103 (F): HA 5.945 5.945 5.189 0.756 RESID 103 (F): C 176.374 176.374 174.513 1.861 RESID 103 (F): CA 56.520 56.520 55.894 0.626 RESID 103 (F): CB 40.518 40.518 42.093 -1.575 RESID 103 (F): H 8.087 8.087 8.330 -0.243 RESID 104 (I): N 114.672 114.672 117.327 -2.655 RESID 104 (I): HA 2.991 2.991 4.629 -1.638 RESID 104 (I): C 175.387 175.387 173.463 1.924 RESID 104 (I): CA 57.903 57.903 58.293 -0.390 RESID 104 (I): CB 38.207 38.207 40.135 -1.928 RESID 104 (I): H 8.847 8.847 8.229 0.618 RESID 105 (P): HA 3.918 3.918 4.464 -0.546 RESID 105 (P): C 177.442 177.442 175.998 1.444 RESID 105 (P): CA 64.823 64.823 63.105 1.718 RESID 105 (P): CB 35.906 35.906 30.290 5.616 RESID 106 (S): N 113.113 113.113 117.576 -4.463 RESID 106 (S): HA 4.261 4.261 4.690 -0.429 RESID 106 (S): C 175.111 175.111 173.965 1.146 RESID 106 (S): CA 60.111 60.111 58.530 1.581 RESID 106 (S): CB 63.687 63.687 65.083 -1.396 RESID 106 (S): H 7.904 7.904 8.184 -0.280 RESID 107 (K): N 119.830 119.830 127.498 -7.668 RESID 107 (K): HA 4.187 4.187 3.810 0.377 RESID 107 (K): CA 58.783 58.783 60.773 -1.990 RESID 107 (K): CB 30.951 30.951 32.604 -1.653 RESID 107 (K): H 8.314 8.314 8.066 0.248 RESID 108 (Q): N 123.860 123.860 117.286 6.574 RESID 108 (Q): HA 4.001 4.001 3.983 0.018 RESID 108 (Q): CA 58.831 58.831 58.779 0.052 RESID 108 (Q): CB 28.451 28.451 27.435 1.016 RESID 108 (Q): H 8.510 8.510 8.753 -0.243 RESID 109 (D): N 121.145 121.145 121.975 -0.830 RESID 109 (D): HA 4.389 4.389 4.328 0.061 RESID 109 (D): C 178.552 178.552 178.582 -0.030 RESID 109 (D): H 7.966 7.966 7.721 0.245 RESID 110 (L): N 121.098 121.098 121.055 0.043 RESID 110 (L): HA 3.955 3.955 3.974 -0.019 RESID 110 (L): C 178.953 178.953 179.008 -0.055 RESID 110 (L): CA 56.538 56.538 58.062 -1.524 RESID 110 (L): CB 40.845 40.845 41.315 -0.470 RESID 110 (L): H 7.932 7.932 8.193 -0.261 RESID 111 (G): N 105.659 105.659 106.014 -0.355 RESID 111 (G): C 175.510 175.510 175.677 -0.167 RESID 111 (G): CA 47.037 47.037 47.235 -0.198 RESID 111 (G): H 8.006 8.006 8.527 -0.521 RESID 112 (A): N 122.987 122.987 124.312 -1.325 RESID 112 (A): HA 4.112 4.112 4.105 0.007 RESID 112 (A): C 179.350 179.350 179.596 -0.246 RESID 112 (A): CA 53.930 53.930 54.660 -0.730 RESID 112 (A): CB 18.727 18.727 18.229 0.498 RESID 112 (A): H 7.824 7.824 7.851 -0.027 RESID 113 (A): N 121.466 121.466 121.079 0.387 RESID 113 (A): HA 4.189 4.189 3.974 0.215 RESID 113 (A): C 177.368 177.368 179.221 -1.853 RESID 113 (A): CA 53.750 53.750 54.819 -1.069 RESID 113 (A): CB 19.231 19.231 18.842 0.389 RESID 113 (A): H 7.785 7.785 7.907 -0.122 RESID 114 (G): N 104.016 104.016 104.894 -0.878 RESID 114 (G): CA 45.256 45.256 45.657 -0.401 RESID 114 (G): H 7.742 7.742 8.162 -0.420 RESID 115 (A): HA 4.100 4.100 4.599 -0.499 RESID 115 (A): C 176.526 176.526 176.574 -0.048 RESID 115 (A): CA 53.482 53.482 52.057 1.425 RESID 115 (A): CB 19.825 19.825 19.415 0.410 RESID 116 (T): N 116.236 116.236 118.143 -1.907 RESID 116 (T): HA 4.718 4.718 3.901 0.817 RESID 116 (T): CA 57.275 57.275 64.606 -7.331 RESID 116 (T): CB 64.878 64.878 68.812 -3.934 RESID 116 (T): H 8.068 8.068 8.691 -0.623 RESID 119 (P): HA 4.072 4.072 4.546 -0.474 RESID 119 (P): CB 32.154 32.154 32.742 -0.588 RESID 120 (T): N 119.680 119.680 112.550 7.130 RESID 120 (T): C 175.333 175.333 173.766 1.567 RESID 120 (T): CB 71.769 71.769 72.238 -0.469 RESID 120 (T): H 8.002 8.002 7.971 0.031 RESID 121 (S): N 115.589 115.589 115.514 0.075 RESID 121 (S): HA 4.325 4.325 4.563 -0.238 RESID 121 (S): C 172.929 172.929 173.619 -0.690 RESID 121 (S): CA 59.722 59.722 58.844 0.878 RESID 121 (S): CB 64.608 64.608 64.285 0.323 RESID 121 (S): H 7.335 7.335 8.492 -1.157 RESID 122 (V): N 116.044 116.044 119.848 -3.804 RESID 122 (V): HA 5.200 5.200 4.634 0.566 RESID 122 (V): C 172.465 172.465 174.441 -1.976 RESID 122 (V): CA 59.819 59.819 60.622 -0.803 RESID 122 (V): CB 33.368 33.368 32.556 0.812 RESID 122 (V): H 7.152 7.152 7.586 -0.434 RESID 123 (V): N 119.350 119.350 124.544 -5.194 RESID 123 (V): HA 5.091 5.091 4.532 0.559 RESID 123 (V): C 173.214 173.214 174.017 -0.803 RESID 123 (V): CA 59.219 59.219 60.938 -1.719 RESID 123 (V): CB 36.362 36.362 36.416 -0.055 RESID 123 (V): H 8.851 8.851 8.568 0.283 RESID 124 (F): N 122.568 122.568 125.213 -2.645 RESID 124 (F): HA 5.613 5.613 5.241 0.372 RESID 124 (F): C 174.887 174.887 175.038 -0.151 RESID 124 (F): CA 52.961 52.961 56.186 -3.225 RESID 124 (F): CB 42.788 42.788 42.101 0.687 RESID 124 (F): H 9.051 9.051 9.189 -0.138 RESID 125 (I): N 127.707 127.707 127.571 0.136 RESID 125 (I): HA 4.264 4.264 4.264 -0.000 RESID 125 (I): C 173.870 173.870 175.683 -1.813 RESID 125 (I): CA 61.789 61.789 60.071 1.718 RESID 125 (I): CB 39.785 39.785 37.745 2.039 RESID 125 (I): H 9.477 9.477 9.380 0.097 RESID 126 (V): N 126.579 126.579 120.925 5.654 RESID 126 (V): HA 4.566 4.566 4.934 -0.368 RESID 126 (V): C 173.829 173.829 173.653 0.176 RESID 126 (V): CA 58.701 58.701 58.287 0.414 RESID 126 (V): CB 32.989 32.989 34.278 -1.288 RESID 126 (V): H 8.149 8.149 8.963 -0.814 RESID 127 (P): HA 4.035 4.035 4.512 -0.477 RESID 127 (P): C 177.766 177.766 176.347 1.419 RESID 127 (P): CA 63.684 63.684 62.643 1.041 RESID 127 (P): CB 32.178 32.178 32.818 -0.640 RESID 128 (G): N 108.618 108.618 111.077 -2.459 RESID 128 (G): CA 45.787 45.787 45.632 0.155 RESID 128 (G): H 7.970 7.970 8.543 -0.573 RESID 129 (S): N 113.620 113.620 112.791 0.829 RESID 129 (S): HA 4.317 4.317 4.615 -0.298 RESID 129 (S): C 180.379 180.379 173.947 6.432 RESID 129 (S): CA 58.566 58.566 57.013 1.554 RESID 129 (S): H 7.952 7.952 7.575 0.377 RESID 130 (N): N 120.775 120.775 120.189 0.586 RESID 130 (N): HA 3.964 3.964 4.731 -0.767 RESID 130 (N): C 178.664 178.664 177.107 1.557 RESID 130 (N): CA 57.689 57.689 55.353 2.336 RESID 130 (N): CB 42.288 42.288 38.480 3.808 RESID 130 (N): H 8.300 8.300 8.630 -0.330 RESID 131 (K): N 119.316 119.316 119.586 -0.270 RESID 131 (K): HA 4.095 4.095 4.107 -0.012 RESID 131 (K): C 178.290 178.290 178.371 -0.081 RESID 131 (K): CA 59.062 59.062 59.221 -0.159 RESID 131 (K): CB 29.745 29.745 31.926 -2.181 RESID 131 (K): H 7.896 7.896 8.461 -0.565 RESID 132 (K): N 117.523 117.523 119.597 -2.074 RESID 132 (K): C 176.927 176.927 178.980 -2.053 RESID 132 (K): CA 58.555 58.555 58.457 0.098 RESID 132 (K): CB 30.578 30.578 31.575 -0.997 RESID 132 (K): H 7.791 7.791 8.387 -0.596 RESID 133 (K): HA 4.236 4.236 4.095 0.141 RESID 133 (K): C 176.606 176.606 178.603 -1.997 RESID 133 (K): CA 57.225 57.225 58.656 -1.431 RESID 133 (K): CB 33.151 33.151 31.745 1.406 RESID 134 (D): N 120.311 120.311 117.669 2.642 RESID 134 (D): HA 4.584 4.584 4.539 0.045 RESID 134 (D): C 176.899 176.899 176.432 0.467 RESID 134 (D): CA 54.402 54.402 54.131 0.271 RESID 134 (D): CB 41.568 41.568 41.777 -0.209 RESID 134 (D): H 8.267 8.267 7.651 0.616 RESID 135 (G): N 108.751 108.751 105.927 2.824 RESID 135 (G): C 174.683 174.683 173.615 1.068 RESID 135 (G): CA 45.985 45.985 44.977 1.008 RESID 135 (G): H 8.235 8.235 7.691 0.544 RESID 136 (K): N 120.306 120.306 122.649 -2.343 RESID 136 (K): HA 4.279 4.279 4.497 -0.218 RESID 136 (K): C 175.145 175.145 176.703 -1.558 RESID 136 (K): CA 56.875 56.875 56.722 0.153 RESID 136 (K): CB 32.987 32.987 33.672 -0.685 RESID 136 (K): H 8.148 8.148 8.467 -0.319 RESID 137 (N): N 118.958 118.958 116.741 2.217 RESID 137 (N): HA 4.707 4.707 4.795 -0.088 RESID 137 (N): C 175.849 175.849 175.549 0.300 RESID 137 (N): CA 53.816 53.816 54.103 -0.287 RESID 137 (N): CB 39.070 39.070 39.341 -0.271 RESID 137 (N): H 8.406 8.406 8.132 0.274 RESID 138 (K): N 121.782 121.782 117.913 3.869 RESID 138 (K): HA 4.255 4.255 4.579 -0.324 RESID 138 (K): CA 56.641 56.641 57.214 -0.573 RESID 138 (K): CB 32.911 32.911 33.105 -0.194 RESID 138 (K): H 8.316 8.316 8.131 0.185 RESID 139 (E): N 121.053 121.053 121.855 -0.802 RESID 139 (E): CA 57.449 57.449 59.467 -2.018 RESID 139 (E): CB 29.983 29.983 29.071 0.912 RESID 139 (E): H 8.459 8.459 8.968 -0.509 RESID 141 (E): N 122.191 122.191 119.090 3.101 RESID 141 (E): HA 4.268 4.268 4.050 0.218 RESID 141 (E): CA 64.025 64.025 58.855 5.170 RESID 141 (E): CB 32.117 32.117 29.133 2.984 RESID 141 (E): H 8.291 8.291 8.428 -0.137 RESID 142 (Y): N 115.802 115.802 122.824 -7.022 RESID 142 (Y): HA 4.996 4.996 4.037 0.959 RESID 142 (Y): C 175.381 175.381 177.616 -2.235 RESID 142 (Y): CA 57.581 57.581 60.861 -3.280 RESID 142 (Y): CB 39.533 39.533 38.339 1.194 RESID 142 (Y): H 7.344 7.344 8.844 -1.500 RESID 143 (K): N 123.473 123.473 118.672 4.801 RESID 143 (K): HA 3.628 3.628 3.399 0.229 RESID 143 (K): C 177.659 177.659 178.837 -1.178 RESID 143 (K): CA 59.988 59.988 59.254 0.734 RESID 143 (K): CB 32.294 32.294 31.963 0.331 RESID 143 (K): H 7.376 7.376 7.955 -0.579 RESID 144 (E): N 118.799 118.799 119.093 -0.294 RESID 144 (E): HA 4.048 4.048 3.947 0.101 RESID 144 (E): C 179.583 179.583 179.113 0.470 RESID 144 (E): CA 60.200 60.200 59.623 0.577 RESID 144 (E): CB 29.237 29.237 29.393 -0.156 RESID 144 (E): H 8.558 8.558 8.171 0.387 RESID 145 (S): N 116.121 116.121 114.407 1.714 RESID 145 (S): HA 4.319 4.319 4.414 -0.095 RESID 145 (S): C 176.522 176.522 176.669 -0.147 RESID 145 (S): CA 61.990 61.990 61.177 0.813 RESID 145 (S): CB 63.293 63.293 63.097 0.196 RESID 145 (S): H 8.094 8.094 7.998 0.096 RESID 146 (F): N 122.311 122.311 123.744 -1.433 RESID 146 (F): HA 4.021 4.021 4.136 -0.115 RESID 146 (F): C 176.001 176.001 176.652 -0.651 RESID 146 (F): CA 62.504 62.504 61.696 0.808 RESID 146 (F): CB 39.861 39.861 38.806 1.055 RESID 146 (F): H 8.536 8.536 8.192 0.344 RESID 147 (N): N 117.908 117.908 117.141 0.767 RESID 147 (N): HA 4.252 4.252 4.212 0.040 RESID 147 (N): C 178.315 178.315 177.496 0.819 RESID 147 (N): CA 56.226 56.226 56.465 -0.239 RESID 147 (N): CB 37.990 37.990 38.474 -0.484 RESID 147 (N): H 8.795 8.795 8.769 0.026 RESID 148 (E): N 119.868 119.868 120.162 -0.294 RESID 148 (E): HA 4.024 4.024 3.958 0.066 RESID 148 (E): C 179.410 179.410 178.840 0.570 RESID 148 (E): CA 59.710 59.710 59.441 0.269 RESID 148 (E): CB 30.063 30.063 29.857 0.206 RESID 148 (E): H 7.764 7.764 7.918 -0.154 RESID 149 (V): N 119.684 119.684 117.386 2.298 RESID 149 (V): HA 3.544 3.544 3.714 -0.170 RESID 149 (V): C 177.613 177.613 178.082 -0.469 RESID 149 (V): CA 66.977 66.977 66.242 0.735 RESID 149 (V): CB 30.605 30.605 31.372 -0.767 RESID 149 (V): H 7.973 7.973 7.958 0.015 RESID 150 (V): N 119.782 119.782 121.251 -1.469 RESID 150 (V): HA 3.164 3.164 3.546 -0.382 RESID 150 (V): C 177.499 177.499 178.229 -0.730 RESID 150 (V): CA 68.301 68.301 66.112 2.188 RESID 150 (V): CB 31.483 31.483 30.549 0.933 RESID 150 (V): H 8.452 8.452 8.297 0.155 RESID 151 (K): N 118.842 118.842 119.585 -0.743 RESID 151 (K): HA 4.024 4.024 4.016 0.008 RESID 151 (K): C 179.862 179.862 179.007 0.855 RESID 151 (K): CA 59.947 59.947 59.137 0.810 RESID 151 (K): CB 32.481 32.481 32.144 0.337 RESID 151 (K): H 7.595 7.595 7.898 -0.303 RESID 152 (E): N 120.243 120.243 119.894 0.349 RESID 152 (E): HA 4.052 4.052 4.135 -0.083 RESID 152 (E): C 179.528 179.528 178.513 1.015 RESID 152 (E): CA 60.178 60.178 58.904 1.274 RESID 152 (E): CB 29.949 29.949 29.326 0.623 RESID 152 (E): H 7.513 7.513 8.014 -0.501 RESID 153 (V): N 120.596 120.596 118.136 2.460 RESID 153 (V): HA 3.464 3.464 3.848 -0.384 RESID 153 (V): C 177.984 177.984 177.232 0.752 RESID 153 (V): CA 68.047 68.047 64.783 3.264 RESID 153 (V): CB 32.056 32.056 32.050 0.006 RESID 153 (V): H 8.649 8.649 7.836 0.813 RESID 154 (Q): N 118.317 118.317 118.390 -0.073 RESID 154 (Q): HA 3.986 3.986 4.164 -0.178 RESID 154 (Q): C 178.984 178.984 176.985 1.999 RESID 154 (Q): CA 59.716 59.716 58.034 1.682 RESID 154 (Q): CB 28.261 28.261 29.216 -0.955 RESID 154 (Q): H 8.947 8.947 7.754 1.193 RESID 155 (A): N 120.688 120.688 120.811 -0.123 RESID 155 (A): HA 3.484 3.484 4.221 -0.737 RESID 155 (A): C 180.759 180.759 177.448 3.311 RESID 155 (A): CA 55.257 55.257 52.715 2.542 RESID 155 (A): CB 18.446 18.446 20.455 -2.009 RESID 155 (A): H 7.494 7.494 7.828 -0.334 N HA C CA CB H RESID 38 (K): -0.927 -0.159 0.839 1.369 0.804 -0.114 RESID 39 (L): 0.000 0.227 0.445 -0.942 -1.294 0.049 RESID 40 (N): 1.746 -0.258 -1.022 1.378 1.991 1.226 RESID 41 (K): -4.017 0.027 0.223 0.903 0.697 -0.286 RESID 42 (K): -0.446 0.008 1.350 0.893 1.402 -0.579 RESID 43 (V): 2.898 -0.415 -0.582 1.100 0.120 1.046 RESID 44 (L): -0.049 0.132 0.428 0.173 0.137 0.072 RESID 45 (K): 0.964 -0.016 -0.301 0.396 0.567 -0.375 RESID 46 (T): -0.977 0.232 -0.152 0.579 -0.529 -0.196 RESID 47 (V): 0.220 -0.501 0.820 1.842 -0.067 0.499 RESID 48 (K): -1.536 -0.185 ----- 0.632 0.591 -0.786 RESID 49 (K): 3.542 -0.202 0.520 1.604 1.111 -0.388 RESID 50 (A): 0.125 -0.318 0.667 0.557 1.725 0.559 RESID 51 (S): 3.825 0.549 2.607 1.446 -0.040 0.473 RESID 52 (K): 4.288 -0.167 0.595 2.104 -0.587 0.245 RESID 53 (A): -1.360 -0.181 -1.289 0.917 0.520 -0.396 RESID 54 (K): -5.231 0.102 1.778 0.211 -1.720 -0.106 RESID 55 (N): 1.875 0.324 -0.938 -2.052 -0.415 0.219 RESID 56 (V): -3.204 0.653 1.250 0.854 2.375 -0.036 RESID 57 (K): -2.488 -0.058 0.459 0.592 0.607 0.471 RESID 58 (R): -1.161 0.363 -0.307 0.788 2.083 0.072 RESID 59 (G): 1.688 ----- -1.187 0.663 ----- -0.128 RESID 60 (V): -2.685 0.313 -0.879 2.031 0.175 -0.344 RESID 61 (K): -1.374 -0.110 1.676 0.428 0.380 -0.360 RESID 62 (E): -1.409 -0.131 0.794 -0.310 0.950 0.135 RESID 63 (V): -0.613 -0.314 -0.705 0.679 -0.498 0.292 RESID 64 (V): -0.415 -0.231 0.134 1.387 -0.017 0.482 RESID 65 (K): -1.411 -0.144 0.172 0.335 0.443 -0.577 RESID 66 (A): -0.846 -0.049 0.977 0.833 1.004 -0.405 RESID 67 (L): 3.718 -0.299 2.499 1.269 0.574 0.745 RESID 68 (R): -2.698 -0.378 0.438 1.198 -0.644 0.085 RESID 69 (K): -0.031 -0.020 0.063 0.280 0.662 -0.590 RESID 70 (G): 2.245 ----- 0.957 0.746 ----- -0.315 RESID 71 (E): -3.056 -0.069 0.175 2.163 1.289 -0.838 RESID 72 (K): -2.236 0.339 -0.272 0.022 1.202 0.452 RESID 73 (G): -2.855 ----- -1.246 0.716 ----- -1.718 RESID 74 (L): 2.435 0.039 0.000 0.010 1.538 0.664 RESID 75 (V): 2.191 0.661 -1.509 2.464 2.745 -0.419 RESID 76 (V): -2.032 0.326 -1.262 -0.297 2.993 0.324 RESID 77 (I): -1.658 -0.656 0.562 1.927 0.053 -0.082 RESID 78 (A): -0.661 -0.272 0.015 2.147 -0.214 0.151 RESID 79 (G): -4.313 ----- -0.513 0.268 ----- 1.215 RESID 80 (D): -1.251 -0.042 1.229 -1.082 -1.845 0.395 RESID 81 (I): 2.107 -0.439 -2.019 -1.607 -0.063 -0.526 RESID 82 (S): -2.810 0.165 2.588 -2.843 1.615 -0.001 RESID 83 (P): ----- -0.295 ----- -0.547 -1.614 ----- RESID 84 (A): 2.528 -0.310 -0.368 0.745 0.605 -0.309 RESID 85 (D): -6.684 -0.090 -0.049 -0.669 0.443 -0.658 RESID 86 (V): 0.147 0.265 -0.060 -0.707 0.836 0.207 RESID 87 (I): -10.454 0.757 0.934 -3.365 3.592 -0.422 RESID 88 (S): 0.751 0.217 ----- 1.195 -1.119 -0.069 RESID 89 (H): -1.089 0.139 -0.638 -2.080 2.596 0.397 RESID 90 (I): 2.569 1.130 ----- -5.435 6.657 -0.411 RESID 91 (P): ----- -1.277 -1.470 1.175 0.491 ----- RESID 92 (V): -4.827 -0.139 -0.065 0.039 0.245 -0.686 RESID 93 (L): 1.724 0.131 1.649 -0.014 2.598 -0.865 RESID 94 (C): -1.362 -0.359 1.830 2.577 -1.188 0.409 RESID 95 (E): 3.548 -0.686 3.014 1.376 -0.214 0.336 RESID 96 (D): 2.359 -0.169 0.837 1.283 -0.627 0.506 RESID 97 (H): 0.691 -0.279 -0.812 1.395 -2.593 -0.118 RESID 98 (S): -1.016 -0.033 1.182 -0.025 -0.785 -0.386 RESID 99 (V): 1.300 -0.471 -0.079 0.001 -0.242 0.288 RESID 100 (P): ----- -0.241 -1.852 0.135 2.317 ----- RESID 101 (Y): -10.035 1.159 -2.724 -2.803 1.033 -1.785 RESID 102 (I): -12.674 0.419 -1.124 -3.564 1.079 -0.542 RESID 103 (F): -3.778 0.756 1.861 0.626 -1.575 -0.243 RESID 104 (I): -2.655 -1.638 1.924 -0.390 -1.928 0.618 RESID 105 (P): ----- -0.546 1.444 1.718 5.616 ----- RESID 106 (S): -4.463 -0.429 1.146 1.581 -1.396 -0.280 RESID 107 (K): -7.668 0.377 ----- -1.990 -1.653 0.248 RESID 108 (Q): 6.574 0.018 ----- 0.052 1.016 -0.243 RESID 109 (D): -0.830 0.061 -0.030 ----- ----- 0.245 RESID 110 (L): 0.043 -0.019 -0.055 -1.524 -0.470 -0.261 RESID 111 (G): -0.355 ----- -0.167 -0.198 ----- -0.521 RESID 112 (A): -1.325 0.007 -0.246 -0.730 0.498 -0.027 RESID 113 (A): 0.387 0.215 -1.853 -1.069 0.389 -0.122 RESID 114 (G): -0.878 ----- ----- -0.401 ----- -0.420 RESID 115 (A): ----- -0.499 -0.048 1.425 0.410 ----- RESID 116 (T): -1.907 0.817 ----- -7.331 -3.934 -0.623 RESID 119 (P): ----- -0.474 ----- ----- -0.588 ----- RESID 120 (T): 7.130 ----- 1.567 ----- -0.469 0.031 RESID 121 (S): 0.075 -0.238 -0.690 0.878 0.323 -1.157 RESID 122 (V): -3.804 0.566 -1.976 -0.803 0.812 -0.434 RESID 123 (V): -5.194 0.559 -0.803 -1.719 -0.055 0.283 RESID 124 (F): -2.645 0.372 -0.151 -3.225 0.687 -0.138 RESID 125 (I): 0.136 -0.000 -1.813 1.718 2.039 0.097 RESID 126 (V): 5.654 -0.368 0.176 0.414 -1.288 -0.814 RESID 127 (P): ----- -0.477 1.419 1.041 -0.640 ----- RESID 128 (G): -2.459 ----- ----- 0.155 ----- -0.573 RESID 129 (S): 0.829 -0.298 6.432 1.554 ----- 0.377 RESID 130 (N): 0.586 -0.767 1.557 2.336 3.808 -0.330 RESID 131 (K): -0.270 -0.012 -0.081 -0.159 -2.181 -0.565 RESID 132 (K): -2.074 ----- -2.053 0.098 -0.997 -0.596 RESID 133 (K): ----- 0.141 -1.997 -1.431 1.406 ----- RESID 134 (D): 2.642 0.045 0.467 0.271 -0.209 0.616 RESID 135 (G): 2.824 ----- 1.068 1.008 ----- 0.544 RESID 136 (K): -2.343 -0.218 -1.558 0.153 -0.685 -0.319 RESID 137 (N): 2.217 -0.088 0.300 -0.287 -0.271 0.274 RESID 138 (K): 3.869 -0.324 ----- -0.573 -0.194 0.185 RESID 139 (E): -0.802 ----- ----- -2.018 0.912 -0.509 RESID 141 (E): 3.101 0.218 ----- 5.170 2.984 -0.137 RESID 142 (Y): -7.022 0.959 -2.235 -3.280 1.194 -1.500 RESID 143 (K): 4.801 0.229 -1.178 0.734 0.331 -0.579 RESID 144 (E): -0.294 0.101 0.470 0.577 -0.156 0.387 RESID 145 (S): 1.714 -0.095 -0.147 0.813 0.196 0.096 RESID 146 (F): -1.433 -0.115 -0.651 0.808 1.055 0.344 RESID 147 (N): 0.767 0.040 0.819 -0.239 -0.484 0.026 RESID 148 (E): -0.294 0.066 0.570 0.269 0.206 -0.154 RESID 149 (V): 2.298 -0.170 -0.469 0.735 -0.767 0.015 RESID 150 (V): -1.469 -0.382 -0.730 2.188 0.933 0.155 RESID 151 (K): -0.743 0.008 0.855 0.810 0.337 -0.303 RESID 152 (E): 0.349 -0.083 1.015 1.274 0.623 -0.501 RESID 153 (V): 2.460 -0.384 0.752 3.264 0.006 0.813 RESID 154 (Q): -0.073 -0.178 1.999 1.682 -0.955 1.193 RESID 155 (A): -0.123 -0.737 3.311 2.542 -2.009 -0.334 DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 108 Average Difference: 0.531 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 121 Average Difference: 0.003 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.480 ppm Count: 103 Average Difference: -0.146 +/- 1.480 ppm DATA CS_STAT_INFO CA RMS: 1.706 ppm Count: 113 Average Difference: -0.264 +/- 1.693 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 106 Average Difference: -0.376 +/- 1.537 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 108 Average Difference: 0.093 +/- 0.551 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.140 1.796 RESID 37 (K): HA 4.053 4.053 4.037 0.016 RESID 37 (K): C 172.929 172.929 178.049 -5.120 RESID 37 (K): CA 60.975 60.975 59.063 1.912 RESID 37 (K): CB 32.607 32.607 31.838 0.769 RESID 37 (K): H 7.564 7.564 8.681 -1.117 RESID 38 (K): N 118.300 118.300 118.682 -0.382 RESID 38 (K): HA 4.045 4.045 4.035 0.010 RESID 38 (K): C 179.361 179.361 178.674 0.687 RESID 38 (K): CA 59.930 59.930 58.724 1.206 RESID 38 (K): CB 32.885 32.885 31.742 1.143 RESID 38 (K): H 8.234 8.234 8.267 -0.033 RESID 39 (L): N 122.081 122.081 121.701 0.380 RESID 39 (L): HA 4.135 4.135 3.871 0.264 RESID 39 (L): C 178.433 178.433 178.244 0.189 RESID 39 (L): CA 57.726 57.726 57.931 -0.205 RESID 39 (L): CB 40.588 40.588 41.622 -1.034 RESID 39 (L): H 7.856 7.856 7.567 0.289 RESID 40 (N): N 118.758 118.758 117.120 1.638 RESID 40 (N): HA 3.994 3.994 4.182 -0.188 RESID 40 (N): C 176.246 176.246 177.235 -0.989 RESID 40 (N): CA 57.843 57.843 56.560 1.283 RESID 40 (N): CB 40.430 40.430 38.269 2.162 RESID 40 (N): H 9.241 9.241 7.906 1.335 RESID 41 (K): N 115.665 115.665 120.305 -4.640 RESID 41 (K): HA 3.929 3.929 3.898 0.031 RESID 41 (K): C 179.318 179.318 179.130 0.188 RESID 41 (K): CA 60.130 60.130 59.751 0.379 RESID 41 (K): CB 32.580 32.580 32.300 0.280 RESID 41 (K): H 7.239 7.239 8.041 -0.802 RESID 42 (K): N 119.038 119.038 118.401 0.637 RESID 42 (K): HA 4.037 4.037 4.009 0.028 RESID 42 (K): C 180.428 180.428 179.022 1.406 RESID 42 (K): CA 60.178 60.178 59.351 0.827 RESID 42 (K): CB 33.670 33.670 32.239 1.431 RESID 42 (K): H 7.358 7.358 7.839 -0.481 RESID 43 (V): N 122.489 122.489 120.115 2.374 RESID 43 (V): HA 3.263 3.263 3.618 -0.355 RESID 43 (V): C 177.823 177.823 178.390 -0.567 RESID 43 (V): CA 67.836 67.836 67.032 0.804 RESID 43 (V): CB 31.523 31.523 31.639 -0.116 RESID 43 (V): H 9.167 9.167 8.043 1.124 RESID 44 (L): N 119.740 119.740 119.079 0.661 RESID 44 (L): HA 3.964 3.964 3.787 0.177 RESID 44 (L): C 179.700 179.700 179.249 0.451 RESID 44 (L): CA 58.742 58.742 58.479 0.263 RESID 44 (L): CB 41.239 41.239 40.834 0.405 RESID 44 (L): H 8.437 8.437 8.566 -0.129 RESID 45 (K): N 119.832 119.832 118.505 1.327 RESID 45 (K): HA 4.013 4.013 4.071 -0.058 RESID 45 (K): C 178.847 178.847 179.553 -0.706 RESID 45 (K): CA 60.146 60.146 59.198 0.948 RESID 45 (K): CB 32.583 32.583 31.844 0.739 RESID 45 (K): H 7.857 7.857 8.276 -0.419 RESID 46 (T): N 116.695 116.695 117.333 -0.638 RESID 46 (T): HA 4.327 4.327 4.140 0.187 RESID 46 (T): C 176.211 176.211 176.425 -0.214 RESID 46 (T): CA 68.237 68.237 67.369 0.868 RESID 46 (T): CB 68.312 68.312 68.929 -0.617 RESID 46 (T): H 7.796 7.796 8.169 -0.373 RESID 47 (V): N 122.013 122.013 121.731 0.282 RESID 47 (V): HA 3.235 3.235 3.952 -0.717 RESID 47 (V): C 177.909 177.909 177.063 0.846 RESID 47 (V): CA 67.838 67.838 65.356 2.482 RESID 47 (V): CB 31.706 31.706 31.564 0.142 RESID 47 (V): H 8.762 8.762 8.414 0.348 RESID 48 (K): N 118.035 118.035 119.334 -1.299 RESID 48 (K): HA 3.828 3.828 4.008 -0.180 RESID 48 (K): CA 59.960 59.960 59.573 0.387 RESID 48 (K): CB 32.837 32.837 32.245 0.592 RESID 48 (K): H 7.492 7.492 8.424 -0.932 RESID 49 (K): N 120.565 120.565 118.014 2.551 RESID 49 (K): HA 3.952 3.952 4.173 -0.221 RESID 49 (K): C 179.608 179.608 178.818 0.790 RESID 49 (K): CA 59.950 59.950 58.236 1.714 RESID 49 (K): CB 33.723 33.723 32.545 1.178 RESID 49 (K): H 7.498 7.498 7.864 -0.366 RESID 50 (A): N 122.192 122.192 121.783 0.409 RESID 50 (A): HA 3.467 3.467 3.976 -0.509 RESID 50 (A): C 179.970 179.970 179.094 0.876 RESID 50 (A): CA 54.950 54.950 54.086 0.865 RESID 50 (A): CB 19.270 19.270 17.832 1.438 RESID 50 (A): H 8.529 8.529 7.957 0.572 RESID 51 (S): N 116.624 116.624 114.120 2.504 RESID 51 (S): HA 4.696 4.696 4.131 0.565 RESID 51 (S): C 178.705 178.705 176.392 2.313 RESID 51 (S): CA 62.206 62.206 61.827 0.379 RESID 51 (S): CB 62.918 62.918 63.035 -0.117 RESID 51 (S): H 8.542 8.542 8.115 0.427 RESID 52 (K): N 124.866 124.866 119.902 4.964 RESID 52 (K): HA 4.051 4.051 4.166 -0.115 RESID 52 (K): C 177.563 177.563 177.326 0.237 RESID 52 (K): CA 59.290 59.290 57.734 1.556 RESID 52 (K): CB 32.104 32.104 32.410 -0.306 RESID 52 (K): H 7.553 7.553 7.639 -0.086 RESID 53 (A): N 118.801 118.801 118.797 0.004 RESID 53 (A): HA 4.280 4.280 4.277 0.003 RESID 53 (A): C 175.253 175.253 176.711 -1.458 RESID 53 (A): CA 52.222 52.222 51.846 0.376 RESID 53 (A): CB 19.566 19.566 18.536 1.030 RESID 53 (A): H 7.092 7.092 7.376 -0.284 RESID 54 (K): N 112.119 112.119 115.908 -3.789 RESID 54 (K): HA 4.027 4.027 3.928 0.099 RESID 54 (K): C 177.191 177.191 175.456 1.735 RESID 54 (K): CA 57.435 57.435 57.332 0.103 RESID 54 (K): CB 28.420 28.420 30.422 -2.002 RESID 54 (K): H 7.644 7.644 7.446 0.198 RESID 55 (N): N 116.236 116.236 114.761 1.475 RESID 55 (N): HA 5.090 5.090 4.878 0.212 RESID 55 (N): C 173.176 173.176 174.224 -1.048 RESID 55 (N): CA 51.617 51.617 53.497 -1.880 RESID 55 (N): CB 40.642 40.642 40.045 0.597 RESID 55 (N): H 8.099 8.099 7.913 0.186 RESID 56 (V): N 115.268 115.268 117.390 -2.122 RESID 56 (V): HA 4.864 4.864 4.283 0.581 RESID 56 (V): C 175.526 175.526 175.006 0.520 RESID 56 (V): CA 61.314 61.314 61.162 0.152 RESID 56 (V): CB 35.532 35.532 32.808 2.724 RESID 56 (V): H 7.621 7.621 7.492 0.129 RESID 57 (K): N 126.903 126.903 128.153 -1.250 RESID 57 (K): HA 4.682 4.682 4.698 -0.016 RESID 57 (K): C 175.564 175.564 175.726 -0.162 RESID 57 (K): CA 54.694 54.694 54.401 0.293 RESID 57 (K): CB 33.975 33.975 33.649 0.326 RESID 57 (K): H 9.006 9.006 8.455 0.551 RESID 58 (R): N 122.053 122.053 122.758 -0.705 RESID 58 (R): HA 4.850 4.850 4.484 0.366 RESID 58 (R): C 176.136 176.136 176.400 -0.264 RESID 58 (R): CA 56.100 56.100 54.999 1.101 RESID 58 (R): CB 33.752 33.752 31.469 2.283 RESID 58 (R): H 8.994 8.994 8.927 0.067 RESID 59 (G): N 110.836 110.836 107.238 3.598 RESID 59 (G): C 173.053 173.053 174.790 -1.737 RESID 59 (G): CA 45.028 45.028 44.386 0.642 RESID 59 (G): H 8.205 8.205 8.016 0.189 RESID 60 (V): N 119.573 119.573 120.201 -0.628 RESID 60 (V): HA 4.117 4.117 3.706 0.411 RESID 60 (V): C 176.366 176.366 177.116 -0.750 RESID 60 (V): CA 67.542 67.542 65.397 2.145 RESID 60 (V): CB 32.147 32.147 31.869 0.278 RESID 60 (V): H 8.219 8.219 8.625 -0.406 RESID 61 (K): N 117.987 117.987 120.700 -2.713 RESID 61 (K): HA 3.896 3.896 3.980 -0.084 RESID 61 (K): C 180.230 180.230 178.590 1.640 RESID 61 (K): CA 60.492 60.492 60.223 0.269 RESID 61 (K): CB 32.356 32.356 31.921 0.435 RESID 61 (K): H 8.112 8.112 8.394 -0.282 RESID 62 (E): N 117.610 117.610 118.400 -0.790 RESID 62 (E): HA 3.937 3.937 4.094 -0.157 RESID 62 (E): C 180.103 180.103 179.232 0.871 RESID 62 (E): CA 59.119 59.119 59.472 -0.353 RESID 62 (E): CB 30.052 30.052 28.846 1.206 RESID 62 (E): H 8.493 8.493 8.014 0.479 RESID 63 (V): N 120.585 120.585 121.071 -0.486 RESID 63 (V): HA 3.478 3.478 3.942 -0.464 RESID 63 (V): C 176.970 176.970 177.702 -0.732 RESID 63 (V): CA 68.197 68.197 66.801 1.396 RESID 63 (V): CB 31.632 31.632 31.766 -0.134 RESID 63 (V): H 8.241 8.241 7.918 0.323 RESID 64 (V): N 118.622 118.622 119.576 -0.954 RESID 64 (V): HA 3.333 3.333 3.570 -0.237 RESID 64 (V): C 177.709 177.709 177.843 -0.134 RESID 64 (V): CA 67.751 67.751 66.337 1.414 RESID 64 (V): CB 31.553 31.553 31.600 -0.047 RESID 64 (V): H 8.510 8.510 8.051 0.459 RESID 65 (K): N 118.138 118.138 118.704 -0.566 RESID 65 (K): HA 3.855 3.855 4.016 -0.161 RESID 65 (K): C 178.693 178.693 178.740 -0.047 RESID 65 (K): CA 59.986 59.986 59.249 0.737 RESID 65 (K): CB 32.800 32.800 31.947 0.853 RESID 65 (K): H 7.533 7.533 8.164 -0.631 RESID 66 (A): N 120.585 120.585 121.615 -1.030 RESID 66 (A): HA 4.049 4.049 4.111 -0.062 RESID 66 (A): C 179.745 179.745 179.151 0.594 RESID 66 (A): CA 55.288 55.288 54.497 0.791 RESID 66 (A): CB 19.207 19.207 18.106 1.101 RESID 66 (A): H 7.489 7.489 7.941 -0.452 RESID 67 (L): N 119.402 119.402 115.862 3.540 RESID 67 (L): HA 3.976 3.976 4.262 -0.286 RESID 67 (L): C 180.917 180.917 178.329 2.588 RESID 67 (L): CA 58.115 58.115 57.019 1.096 RESID 67 (L): CB 42.554 42.554 41.930 0.624 RESID 67 (L): H 8.332 8.332 7.640 0.692 RESID 68 (R): N 116.408 116.408 119.848 -3.440 RESID 68 (R): HA 3.787 3.787 4.175 -0.388 RESID 68 (R): C 178.472 178.472 177.879 0.593 RESID 68 (R): CA 59.581 59.581 58.364 1.217 RESID 68 (R): CB 29.946 29.946 30.564 -0.618 RESID 68 (R): H 8.147 8.147 8.048 0.099 RESID 69 (K): N 117.866 117.866 117.279 0.587 RESID 69 (K): HA 4.232 4.232 4.236 -0.004 RESID 69 (K): C 177.005 177.005 176.959 0.046 RESID 69 (K): CA 56.788 56.788 57.072 -0.284 RESID 69 (K): CB 33.008 33.008 32.667 0.341 RESID 69 (K): H 7.606 7.606 8.198 -0.592 RESID 70 (G): N 106.799 106.799 104.783 2.016 RESID 70 (G): C 175.547 175.547 174.610 0.937 RESID 70 (G): CA 45.969 45.969 45.023 0.946 RESID 70 (G): H 7.678 7.678 7.725 -0.047 RESID 71 (E): N 119.492 119.492 122.707 -3.215 RESID 71 (E): HA 4.199 4.199 4.276 -0.077 RESID 71 (E): C 175.625 175.625 175.496 0.129 RESID 71 (E): CA 57.696 57.696 55.755 1.941 RESID 71 (E): CB 29.620 29.620 28.435 1.185 RESID 71 (E): H 7.686 7.686 8.556 -0.870 RESID 72 (K): N 118.433 118.433 120.547 -2.114 RESID 72 (K): HA 4.863 4.863 4.487 0.376 RESID 72 (K): C 175.983 175.983 176.201 -0.218 RESID 72 (K): CA 54.299 54.299 54.335 -0.036 RESID 72 (K): CB 35.140 35.140 33.816 1.323 RESID 72 (K): H 8.202 8.202 7.779 0.423 RESID 73 (G): N 104.719 104.719 107.537 -2.818 RESID 73 (G): C 172.071 172.071 173.347 -1.276 RESID 73 (G): CA 46.798 46.798 46.029 0.769 RESID 73 (G): H 7.214 7.214 8.929 -1.715 RESID 74 (L): N 125.471 125.471 123.328 2.143 RESID 74 (L): HA 4.992 4.992 4.930 0.062 RESID 74 (L): C 174.651 174.651 174.740 -0.089 RESID 74 (L): CA 54.686 54.686 54.687 -0.001 RESID 74 (L): CB 47.360 47.360 45.760 1.600 RESID 74 (L): H 8.930 8.930 8.263 0.667 RESID 75 (V): N 130.975 130.975 127.798 3.177 RESID 75 (V): HA 4.649 4.649 3.866 0.783 RESID 75 (V): C 173.868 173.868 175.283 -1.415 RESID 75 (V): CA 62.513 62.513 61.840 0.673 RESID 75 (V): CB 32.856 32.856 30.610 2.246 RESID 75 (V): H 8.549 8.549 8.911 -0.362 RESID 76 (V): N 127.452 127.452 130.167 -2.715 RESID 76 (V): HA 4.645 4.645 4.325 0.320 RESID 76 (V): C 173.931 173.931 175.168 -1.237 RESID 76 (V): CA 61.015 61.015 62.551 -1.536 RESID 76 (V): CB 33.844 33.844 32.176 1.668 RESID 76 (V): H 8.754 8.754 8.374 0.380 RESID 77 (I): N 126.301 126.301 127.993 -1.692 RESID 77 (I): HA 4.455 4.455 5.259 -0.804 RESID 77 (I): C 174.965 174.965 174.823 0.142 RESID 77 (I): CA 59.842 59.842 57.363 2.479 RESID 77 (I): CB 40.257 40.257 41.374 -1.117 RESID 77 (I): H 8.530 8.530 8.783 -0.253 RESID 78 (A): N 128.716 128.716 127.661 1.055 RESID 78 (A): HA 4.469 4.469 4.899 -0.430 RESID 78 (A): C 177.979 177.979 179.081 -1.102 RESID 78 (A): CA 52.398 52.398 50.849 1.550 RESID 78 (A): CB 19.600 19.600 19.066 0.534 RESID 78 (A): H 8.538 8.538 8.362 0.176 RESID 79 (G): N 104.343 104.343 111.839 -7.496 RESID 79 (G): C 173.472 173.472 174.483 -1.011 RESID 79 (G): CA 46.239 46.239 47.146 -0.907 RESID 79 (G): H 9.090 9.090 8.603 0.487 RESID 80 (D): N 118.154 118.154 119.126 -0.972 RESID 80 (D): HA 4.855 4.855 4.695 0.160 RESID 80 (D): C 176.500 176.500 175.475 1.025 RESID 80 (D): CA 52.804 52.804 53.738 -0.934 RESID 80 (D): CB 39.410 39.410 42.210 -2.800 RESID 80 (D): H 8.603 8.603 8.544 0.059 RESID 81 (I): N 118.477 118.477 121.053 -2.576 RESID 81 (I): HA 4.073 4.073 4.371 -0.298 RESID 81 (I): C 173.822 173.822 173.482 0.340 RESID 81 (I): CA 59.882 59.882 60.831 -0.949 RESID 81 (I): CB 39.136 39.136 41.010 -1.874 RESID 81 (I): H 6.846 6.846 7.380 -0.534 RESID 82 (S): N 117.552 117.552 120.254 -2.702 RESID 82 (S): HA 4.628 4.628 5.058 -0.430 RESID 82 (S): C 176.920 176.920 172.415 4.505 RESID 82 (S): CA 55.444 55.444 55.748 -0.304 RESID 82 (S): CB 65.268 65.268 64.884 0.384 RESID 82 (S): H 7.774 7.774 8.268 -0.494 RESID 83 (P): HA 4.259 4.259 4.578 -0.319 RESID 83 (P): CA 62.312 62.312 62.792 -0.480 RESID 83 (P): CB 30.564 30.564 32.123 -1.559 RESID 84 (A): N 122.207 122.207 119.952 2.255 RESID 84 (A): HA 3.978 3.978 4.292 -0.314 RESID 84 (A): C 178.699 178.699 177.814 0.885 RESID 84 (A): CA 54.704 54.704 53.386 1.318 RESID 84 (A): CB 19.393 19.393 19.108 0.285 RESID 84 (A): H 8.091 8.091 8.368 -0.277 RESID 85 (D): N 113.440 113.440 119.705 -6.265 RESID 85 (D): HA 4.338 4.338 4.610 -0.272 RESID 85 (D): C 177.723 177.723 178.436 -0.713 RESID 85 (D): CA 56.203 56.203 55.850 0.353 RESID 85 (D): CB 40.562 40.562 40.378 0.184 RESID 85 (D): H 8.148 8.148 8.247 -0.099 RESID 86 (V): N 116.604 116.604 117.075 -0.471 RESID 86 (V): HA 3.925 3.925 3.823 0.102 RESID 86 (V): C 176.966 176.966 177.346 -0.380 RESID 86 (V): CA 65.241 65.241 65.885 -0.644 RESID 86 (V): CB 32.467 32.467 31.187 1.280 RESID 86 (V): H 7.538 7.538 8.119 -0.581 RESID 87 (I): N 108.211 108.211 119.223 -11.012 RESID 87 (I): HA 4.565 4.565 3.845 0.721 RESID 87 (I): C 178.116 178.116 177.173 0.943 RESID 87 (I): CA 60.165 60.165 63.840 -3.675 RESID 87 (I): CB 41.048 41.048 37.722 3.326 RESID 87 (I): H 7.283 7.283 7.895 -0.612 RESID 88 (S): N 116.088 116.088 112.689 3.399 RESID 88 (S): HA 4.538 4.538 4.499 0.039 RESID 88 (S): CA 61.852 61.852 58.753 3.099 RESID 88 (S): CB 62.604 62.604 63.869 -1.265 RESID 88 (S): H 7.845 7.845 8.124 -0.279 RESID 89 (H): N 121.004 121.004 120.947 0.057 RESID 89 (H): HA 4.590 4.590 4.651 -0.061 RESID 89 (H): C 176.530 176.530 176.409 0.121 RESID 89 (H): CA 56.554 56.554 57.605 -1.052 RESID 89 (H): CB 33.261 33.261 31.887 1.374 RESID 89 (H): H 8.450 8.450 8.146 0.304 RESID 90 (I): N 123.909 123.909 122.238 1.671 RESID 90 (I): HA 4.583 4.583 3.758 0.825 RESID 90 (I): CA 62.230 62.230 65.987 -3.757 RESID 90 (I): CB 42.418 42.418 34.823 7.595 RESID 90 (I): H 8.142 8.142 8.263 -0.121 RESID 91 (P): HA 2.974 2.974 4.287 -1.313 RESID 91 (P): C 177.132 177.132 179.015 -1.883 RESID 91 (P): CA 66.917 66.917 65.771 1.146 RESID 91 (P): CB 31.519 31.519 31.132 0.387 RESID 92 (V): N 114.761 114.761 118.244 -3.483 RESID 92 (V): HA 3.570 3.570 3.795 -0.225 RESID 92 (V): C 177.995 177.995 178.157 -0.162 RESID 92 (V): CA 66.358 66.358 65.999 0.359 RESID 92 (V): CB 31.694 31.694 31.382 0.312 RESID 92 (V): H 6.505 6.505 7.529 -1.024 RESID 93 (L): N 120.572 120.572 119.684 0.888 RESID 93 (L): HA 4.200 4.200 4.041 0.159 RESID 93 (L): C 180.452 180.452 178.681 1.771 RESID 93 (L): CA 57.938 57.938 58.207 -0.269 RESID 93 (L): CB 43.394 43.394 40.978 2.416 RESID 93 (L): H 7.432 7.432 8.205 -0.773 RESID 94 (C): N 117.330 117.330 118.325 -0.995 RESID 94 (C): HA 3.827 3.827 4.179 -0.352 RESID 94 (C): C 177.986 177.986 176.724 1.262 RESID 94 (C): CA 65.483 65.483 62.964 2.519 RESID 94 (C): CB 26.552 26.552 27.662 -1.109 RESID 94 (C): H 8.423 8.423 8.043 0.380 RESID 95 (E): N 120.766 120.766 119.388 1.378 RESID 95 (E): HA 3.512 3.512 4.227 -0.715 RESID 95 (E): C 180.736 180.736 177.470 3.266 RESID 95 (E): CA 59.909 59.909 58.135 1.774 RESID 95 (E): CB 29.108 29.108 29.257 -0.149 RESID 95 (E): H 8.237 8.237 7.914 0.323 RESID 96 (D): N 120.591 120.591 118.602 1.989 RESID 96 (D): HA 4.311 4.311 4.633 -0.322 RESID 96 (D): C 178.004 178.004 177.082 0.922 RESID 96 (D): CA 57.549 57.549 56.201 1.348 RESID 96 (D): CB 41.083 41.083 41.408 -0.325 RESID 96 (D): H 8.345 8.345 7.906 0.439 RESID 97 (H): N 115.844 115.844 115.379 0.465 RESID 97 (H): HA 4.575 4.575 4.759 -0.184 RESID 97 (H): C 173.728 173.728 174.473 -0.745 RESID 97 (H): CA 57.418 57.418 56.029 1.389 RESID 97 (H): CB 30.067 30.067 32.661 -2.594 RESID 97 (H): H 7.663 7.663 7.876 -0.213 RESID 98 (S): N 114.813 114.813 115.832 -1.019 RESID 98 (S): HA 4.097 4.097 4.119 -0.022 RESID 98 (S): C 173.789 173.789 172.770 1.019 RESID 98 (S): CA 59.255 59.255 58.734 0.521 RESID 98 (S): CB 61.602 61.602 62.415 -0.813 RESID 98 (S): H 7.861 7.861 7.967 -0.106 RESID 99 (V): N 123.227 123.227 122.235 0.992 RESID 99 (V): HA 4.157 4.157 4.495 -0.338 RESID 99 (V): C 174.345 174.345 174.373 -0.028 RESID 99 (V): CA 58.923 58.923 58.862 0.061 RESID 99 (V): CB 35.133 35.133 35.480 -0.347 RESID 99 (V): H 8.603 8.603 8.340 0.263 RESID 100 (P): HA 4.260 4.260 4.477 -0.217 RESID 100 (P): C 173.335 173.335 175.142 -1.807 RESID 100 (P): CA 63.165 63.165 63.051 0.114 RESID 100 (P): CB 32.083 32.083 29.922 2.161 RESID 101 (Y): N 114.840 114.840 124.165 -9.325 RESID 101 (Y): HA 5.900 5.900 4.756 1.144 RESID 101 (Y): C 170.503 170.503 173.464 -2.961 RESID 101 (Y): CA 53.986 53.986 56.475 -2.489 RESID 101 (Y): CB 41.998 41.998 41.084 0.915 RESID 101 (Y): H 6.219 6.219 7.977 -1.758 RESID 102 (I): N 112.118 112.118 125.890 -13.772 RESID 102 (I): HA 4.488 4.488 3.943 0.545 RESID 102 (I): C 171.963 171.963 173.133 -1.170 RESID 102 (I): CA 55.343 55.343 58.700 -3.357 RESID 102 (I): CB 43.317 43.317 41.734 1.583 RESID 102 (I): H 7.954 7.954 8.699 -0.745 RESID 103 (F): N 122.272 122.272 123.006 -0.734 RESID 103 (F): HA 5.945 5.945 5.339 0.606 RESID 103 (F): C 176.374 176.374 174.009 2.365 RESID 103 (F): CA 56.520 56.520 55.007 1.513 RESID 103 (F): CB 40.518 40.518 41.431 -0.913 RESID 103 (F): H 8.087 8.087 7.387 0.700 RESID 104 (I): N 114.672 114.672 116.191 -1.519 RESID 104 (I): HA 2.991 2.991 4.661 -1.670 RESID 104 (I): C 175.387 175.387 174.084 1.303 RESID 104 (I): CA 57.903 57.903 58.152 -0.249 RESID 104 (I): CB 38.207 38.207 40.449 -2.242 RESID 104 (I): H 8.847 8.847 8.971 -0.124 RESID 105 (P): HA 3.918 3.918 4.548 -0.630 RESID 105 (P): C 177.442 177.442 176.062 1.380 RESID 105 (P): CA 64.823 64.823 63.148 1.675 RESID 105 (P): CB 35.906 35.906 30.430 5.476 RESID 106 (S): N 113.113 113.113 119.397 -6.284 RESID 106 (S): HA 4.261 4.261 4.643 -0.382 RESID 106 (S): C 175.111 175.111 174.956 0.155 RESID 106 (S): CA 60.111 60.111 58.527 1.584 RESID 106 (S): CB 63.687 63.687 64.275 -0.588 RESID 106 (S): H 7.904 7.904 8.263 -0.359 RESID 107 (K): N 119.830 119.830 127.321 -7.491 RESID 107 (K): HA 4.187 4.187 3.933 0.254 RESID 107 (K): CA 58.783 58.783 59.801 -1.018 RESID 107 (K): CB 30.951 30.951 32.105 -1.154 RESID 107 (K): H 8.314 8.314 8.782 -0.468 RESID 108 (Q): N 123.860 123.860 119.996 3.864 RESID 108 (Q): HA 4.001 4.001 4.090 -0.089 RESID 108 (Q): CA 58.831 58.831 59.442 -0.611 RESID 108 (Q): CB 28.451 28.451 27.728 0.723 RESID 108 (Q): H 8.510 8.510 8.726 -0.216 RESID 109 (D): N 121.145 121.145 118.849 2.296 RESID 109 (D): HA 4.389 4.389 4.341 0.048 RESID 109 (D): C 178.552 178.552 178.816 -0.264 RESID 109 (D): H 7.966 7.966 8.358 -0.392 RESID 110 (L): N 121.098 121.098 120.905 0.193 RESID 110 (L): HA 3.955 3.955 3.904 0.051 RESID 110 (L): C 178.953 178.953 179.049 -0.096 RESID 110 (L): CA 56.538 56.538 57.894 -1.355 RESID 110 (L): CB 40.845 40.845 42.032 -1.187 RESID 110 (L): H 7.932 7.932 8.249 -0.317 RESID 111 (G): N 105.659 105.659 105.542 0.117 RESID 111 (G): C 175.510 175.510 176.276 -0.766 RESID 111 (G): CA 47.037 47.037 47.014 0.023 RESID 111 (G): H 8.006 8.006 8.450 -0.444 RESID 112 (A): N 122.987 122.987 125.941 -2.954 RESID 112 (A): HA 4.112 4.112 4.097 0.015 RESID 112 (A): C 179.350 179.350 178.614 0.736 RESID 112 (A): CA 53.930 53.930 54.694 -0.764 RESID 112 (A): CB 18.727 18.727 18.567 0.161 RESID 112 (A): H 7.824 7.824 8.031 -0.207 RESID 113 (A): N 121.466 121.466 118.540 2.926 RESID 113 (A): HA 4.189 4.189 4.123 0.066 RESID 113 (A): C 177.368 177.368 178.858 -1.490 RESID 113 (A): CA 53.750 53.750 53.938 -0.188 RESID 113 (A): CB 19.231 19.231 19.282 -0.051 RESID 113 (A): H 7.785 7.785 7.857 -0.073 RESID 114 (G): N 104.016 104.016 106.311 -2.295 RESID 114 (G): CA 45.256 45.256 45.633 -0.377 RESID 114 (G): H 7.742 7.742 7.946 -0.204 RESID 115 (A): HA 4.100 4.100 4.521 -0.421 RESID 115 (A): C 176.526 176.526 176.944 -0.418 RESID 115 (A): CA 53.482 53.482 51.939 1.543 RESID 115 (A): CB 19.825 19.825 21.281 -1.456 RESID 116 (T): N 116.236 116.236 111.366 4.870 RESID 116 (T): HA 4.718 4.718 4.055 0.663 RESID 116 (T): CA 57.275 57.275 64.208 -6.933 RESID 116 (T): CB 64.878 64.878 67.091 -2.212 RESID 116 (T): H 8.068 8.068 8.165 -0.097 RESID 119 (P): HA 4.072 4.072 4.394 -0.322 RESID 119 (P): CB 32.154 32.154 31.309 0.845 RESID 120 (T): N 119.680 119.680 118.923 0.757 RESID 120 (T): C 175.333 175.333 173.948 1.385 RESID 120 (T): CB 71.769 71.769 70.560 1.209 RESID 120 (T): H 8.002 8.002 8.055 -0.053 RESID 121 (S): N 115.589 115.589 117.461 -1.872 RESID 121 (S): HA 4.325 4.325 4.548 -0.223 RESID 121 (S): C 172.929 172.929 172.670 0.259 RESID 121 (S): CA 59.722 59.722 58.503 1.219 RESID 121 (S): CB 64.608 64.608 64.462 0.146 RESID 121 (S): H 7.335 7.335 8.691 -1.356 RESID 122 (V): N 116.044 116.044 119.092 -3.048 RESID 122 (V): HA 5.200 5.200 4.746 0.454 RESID 122 (V): C 172.465 172.465 173.928 -1.463 RESID 122 (V): CA 59.819 59.819 60.010 -0.191 RESID 122 (V): CB 33.368 33.368 32.771 0.597 RESID 122 (V): H 7.152 7.152 7.617 -0.465 RESID 123 (V): N 119.350 119.350 125.055 -5.705 RESID 123 (V): HA 5.091 5.091 4.533 0.558 RESID 123 (V): C 173.214 173.214 174.006 -0.792 RESID 123 (V): CA 59.219 59.219 61.045 -1.826 RESID 123 (V): CB 36.362 36.362 36.475 -0.113 RESID 123 (V): H 8.851 8.851 8.728 0.123 RESID 124 (F): N 122.568 122.568 125.169 -2.601 RESID 124 (F): HA 5.613 5.613 5.253 0.360 RESID 124 (F): C 174.887 174.887 175.136 -0.249 RESID 124 (F): CA 52.961 52.961 56.189 -3.228 RESID 124 (F): CB 42.788 42.788 42.383 0.405 RESID 124 (F): H 9.051 9.051 9.240 -0.189 RESID 125 (I): N 127.707 127.707 127.588 0.119 RESID 125 (I): HA 4.264 4.264 4.322 -0.058 RESID 125 (I): C 173.870 173.870 175.436 -1.566 RESID 125 (I): CA 61.789 61.789 60.334 1.454 RESID 125 (I): CB 39.785 39.785 37.800 1.985 RESID 125 (I): H 9.477 9.477 9.357 0.120 RESID 126 (V): N 126.579 126.579 118.837 7.742 RESID 126 (V): HA 4.566 4.566 4.999 -0.433 RESID 126 (V): C 173.829 173.829 174.027 -0.198 RESID 126 (V): CA 58.701 58.701 58.588 0.113 RESID 126 (V): CB 32.989 32.989 34.129 -1.140 RESID 126 (V): H 8.149 8.149 8.786 -0.637 RESID 127 (P): HA 4.035 4.035 4.447 -0.412 RESID 127 (P): C 177.766 177.766 178.025 -0.259 RESID 127 (P): CA 63.684 63.684 63.885 -0.201 RESID 127 (P): CB 32.178 32.178 32.127 0.051 RESID 128 (G): N 108.618 108.618 107.798 0.820 RESID 128 (G): CA 45.787 45.787 45.623 0.164 RESID 128 (G): H 7.970 7.970 8.523 -0.553 RESID 129 (S): N 113.620 113.620 115.812 -2.192 RESID 129 (S): HA 4.317 4.317 4.530 -0.213 RESID 129 (S): C 180.379 180.379 173.833 6.546 RESID 129 (S): CA 58.566 58.566 57.527 1.039 RESID 129 (S): H 7.952 7.952 7.981 -0.029 RESID 130 (N): N 120.775 120.775 120.189 0.586 RESID 130 (N): HA 3.964 3.964 4.462 -0.497 RESID 130 (N): C 178.664 178.664 177.304 1.360 RESID 130 (N): CA 57.689 57.689 56.411 1.278 RESID 130 (N): CB 42.288 42.288 38.198 4.090 RESID 130 (N): H 8.300 8.300 8.790 -0.490 RESID 131 (K): N 119.316 119.316 119.766 -0.450 RESID 131 (K): HA 4.095 4.095 4.123 -0.028 RESID 131 (K): C 178.290 178.290 178.220 0.070 RESID 131 (K): CA 59.062 59.062 58.263 0.799 RESID 131 (K): CB 29.745 29.745 32.223 -2.478 RESID 131 (K): H 7.896 7.896 7.735 0.161 RESID 132 (K): N 117.523 117.523 118.653 -1.130 RESID 132 (K): C 176.927 176.927 177.761 -0.834 RESID 132 (K): CA 58.555 58.555 58.945 -0.390 RESID 132 (K): CB 30.578 30.578 31.939 -1.361 RESID 132 (K): H 7.791 7.791 8.243 -0.452 RESID 133 (K): HA 4.236 4.236 4.023 0.213 RESID 133 (K): C 176.606 176.606 177.344 -0.738 RESID 133 (K): CA 57.225 57.225 58.700 -1.476 RESID 133 (K): CB 33.151 33.151 32.164 0.987 RESID 134 (D): N 120.311 120.311 115.365 4.946 RESID 134 (D): HA 4.584 4.584 4.681 -0.097 RESID 134 (D): C 176.899 176.899 176.646 0.253 RESID 134 (D): CA 54.402 54.402 54.120 0.282 RESID 134 (D): CB 41.568 41.568 43.197 -1.629 RESID 134 (D): H 8.267 8.267 7.957 0.310 RESID 135 (G): N 108.751 108.751 109.935 -1.184 RESID 135 (G): C 174.683 174.683 174.300 0.383 RESID 135 (G): CA 45.985 45.985 46.458 -0.473 RESID 135 (G): H 8.235 8.235 8.185 0.050 RESID 136 (K): N 120.306 120.306 121.118 -0.812 RESID 136 (K): HA 4.279 4.279 4.547 -0.268 RESID 136 (K): C 175.145 175.145 176.344 -1.199 RESID 136 (K): CA 56.875 56.875 56.499 0.376 RESID 136 (K): CB 32.987 32.987 33.825 -0.838 RESID 136 (K): H 8.148 8.148 8.493 -0.345 RESID 137 (N): N 118.958 118.958 115.957 3.001 RESID 137 (N): HA 4.707 4.707 4.679 0.028 RESID 137 (N): C 175.849 175.849 174.232 1.617 RESID 137 (N): CA 53.816 53.816 54.276 -0.460 RESID 137 (N): CB 39.070 39.070 39.319 -0.249 RESID 137 (N): H 8.406 8.406 8.081 0.325 RESID 138 (K): N 121.782 121.782 121.734 0.048 RESID 138 (K): HA 4.255 4.255 4.499 -0.244 RESID 138 (K): CA 56.641 56.641 56.326 0.315 RESID 138 (K): CB 32.911 32.911 31.260 1.651 RESID 138 (K): H 8.316 8.316 8.206 0.110 RESID 139 (E): N 121.053 121.053 120.610 0.443 RESID 139 (E): CA 57.449 57.449 59.489 -2.040 RESID 139 (E): CB 29.983 29.983 28.445 1.538 RESID 139 (E): H 8.459 8.459 8.723 -0.264 RESID 141 (E): N 122.191 122.191 120.191 2.000 RESID 141 (E): HA 4.268 4.268 4.033 0.235 RESID 141 (E): CA 64.025 64.025 59.300 4.724 RESID 141 (E): CB 32.117 32.117 29.002 3.115 RESID 141 (E): H 8.291 8.291 8.625 -0.334 RESID 142 (Y): N 115.802 115.802 122.391 -6.589 RESID 142 (Y): HA 4.996 4.996 4.060 0.936 RESID 142 (Y): C 175.381 175.381 177.326 -1.945 RESID 142 (Y): CA 57.581 57.581 60.662 -3.081 RESID 142 (Y): CB 39.533 39.533 38.141 1.392 RESID 142 (Y): H 7.344 7.344 8.941 -1.597 RESID 143 (K): N 123.473 123.473 118.891 4.582 RESID 143 (K): HA 3.628 3.628 3.292 0.336 RESID 143 (K): C 177.659 177.659 178.566 -0.907 RESID 143 (K): CA 59.988 59.988 59.037 0.951 RESID 143 (K): CB 32.294 32.294 31.820 0.474 RESID 143 (K): H 7.376 7.376 7.781 -0.405 RESID 144 (E): N 118.799 118.799 119.046 -0.247 RESID 144 (E): HA 4.048 4.048 3.926 0.122 RESID 144 (E): C 179.583 179.583 178.836 0.747 RESID 144 (E): CA 60.200 60.200 59.895 0.305 RESID 144 (E): CB 29.237 29.237 29.583 -0.346 RESID 144 (E): H 8.558 8.558 8.190 0.368 RESID 145 (S): N 116.121 116.121 115.092 1.029 RESID 145 (S): HA 4.319 4.319 4.207 0.112 RESID 145 (S): C 176.522 176.522 176.873 -0.351 RESID 145 (S): CA 61.990 61.990 61.688 0.302 RESID 145 (S): CB 63.293 63.293 63.172 0.121 RESID 145 (S): H 8.094 8.094 7.994 0.100 RESID 146 (F): N 122.311 122.311 123.656 -1.345 RESID 146 (F): HA 4.021 4.021 4.123 -0.102 RESID 146 (F): C 176.001 176.001 176.688 -0.687 RESID 146 (F): CA 62.504 62.504 61.781 0.723 RESID 146 (F): CB 39.861 39.861 38.896 0.965 RESID 146 (F): H 8.536 8.536 8.337 0.199 RESID 147 (N): N 117.908 117.908 117.171 0.737 RESID 147 (N): HA 4.252 4.252 4.227 0.025 RESID 147 (N): C 178.315 178.315 177.484 0.831 RESID 147 (N): CA 56.226 56.226 56.523 -0.297 RESID 147 (N): CB 37.990 37.990 38.512 -0.522 RESID 147 (N): H 8.795 8.795 8.742 0.053 RESID 148 (E): N 119.868 119.868 120.075 -0.207 RESID 148 (E): HA 4.024 4.024 3.987 0.037 RESID 148 (E): C 179.410 179.410 178.690 0.720 RESID 148 (E): CA 59.710 59.710 59.411 0.298 RESID 148 (E): CB 30.063 30.063 29.666 0.397 RESID 148 (E): H 7.764 7.764 7.869 -0.105 RESID 149 (V): N 119.684 119.684 116.870 2.814 RESID 149 (V): HA 3.544 3.544 3.649 -0.105 RESID 149 (V): C 177.613 177.613 178.166 -0.553 RESID 149 (V): CA 66.977 66.977 65.899 1.078 RESID 149 (V): CB 30.605 30.605 31.305 -0.700 RESID 149 (V): H 7.973 7.973 7.855 0.118 RESID 150 (V): N 119.782 119.782 121.872 -2.090 RESID 150 (V): HA 3.164 3.164 3.403 -0.239 RESID 150 (V): C 177.499 177.499 177.987 -0.488 RESID 150 (V): CA 68.301 68.301 66.702 1.599 RESID 150 (V): CB 31.483 31.483 30.739 0.744 RESID 150 (V): H 8.452 8.452 8.415 0.037 RESID 151 (K): N 118.842 118.842 118.538 0.304 RESID 151 (K): HA 4.024 4.024 4.084 -0.060 RESID 151 (K): C 179.862 179.862 179.345 0.517 RESID 151 (K): CA 59.947 59.947 59.053 0.894 RESID 151 (K): CB 32.481 32.481 31.640 0.841 RESID 151 (K): H 7.595 7.595 7.901 -0.306 RESID 152 (E): N 120.243 120.243 119.533 0.710 RESID 152 (E): HA 4.052 4.052 4.142 -0.090 RESID 152 (E): C 179.528 179.528 178.752 0.776 RESID 152 (E): CA 60.178 60.178 59.042 1.136 RESID 152 (E): CB 29.949 29.949 29.358 0.591 RESID 152 (E): H 7.513 7.513 7.828 -0.315 RESID 153 (V): N 120.596 120.596 120.433 0.163 RESID 153 (V): HA 3.464 3.464 3.717 -0.253 RESID 153 (V): C 177.984 177.984 177.612 0.372 RESID 153 (V): CA 68.047 68.047 65.306 2.741 RESID 153 (V): CB 32.056 32.056 31.561 0.495 RESID 153 (V): H 8.649 8.649 7.701 0.948 RESID 154 (Q): N 118.317 118.317 117.648 0.669 RESID 154 (Q): HA 3.986 3.986 4.205 -0.219 RESID 154 (Q): C 178.984 178.984 177.742 1.242 RESID 154 (Q): CA 59.716 59.716 57.562 2.154 RESID 154 (Q): CB 28.261 28.261 28.521 -0.260 RESID 154 (Q): H 8.947 8.947 7.952 0.995 RESID 155 (A): N 120.688 120.688 123.178 -2.490 RESID 155 (A): HA 3.484 3.484 4.177 -0.693 RESID 155 (A): C 180.759 180.759 177.319 3.440 RESID 155 (A): CA 55.257 55.257 54.130 1.127 RESID 155 (A): CB 18.446 18.446 19.512 -1.066 RESID 155 (A): H 7.494 7.494 7.761 -0.267 N HA C CA CB H RESID 38 (K): -0.382 0.010 0.687 1.206 1.143 -0.033 RESID 39 (L): 0.380 0.264 0.189 -0.205 -1.034 0.289 RESID 40 (N): 1.638 -0.188 -0.989 1.283 2.162 1.335 RESID 41 (K): -4.640 0.031 0.188 0.379 0.280 -0.802 RESID 42 (K): 0.637 0.028 1.406 0.827 1.431 -0.481 RESID 43 (V): 2.374 -0.355 -0.567 0.804 -0.116 1.124 RESID 44 (L): 0.661 0.177 0.451 0.263 0.405 -0.129 RESID 45 (K): 1.327 -0.058 -0.706 0.948 0.739 -0.419 RESID 46 (T): -0.638 0.187 -0.214 0.868 -0.617 -0.373 RESID 47 (V): 0.282 -0.717 0.846 2.482 0.142 0.348 RESID 48 (K): -1.299 -0.180 ----- 0.387 0.592 -0.932 RESID 49 (K): 2.551 -0.221 0.790 1.714 1.178 -0.366 RESID 50 (A): 0.409 -0.509 0.876 0.865 1.438 0.572 RESID 51 (S): 2.504 0.565 2.313 0.379 -0.117 0.427 RESID 52 (K): 4.964 -0.115 0.237 1.556 -0.306 -0.086 RESID 53 (A): 0.004 0.003 -1.458 0.376 1.030 -0.284 RESID 54 (K): -3.789 0.099 1.735 0.103 -2.002 0.198 RESID 55 (N): 1.475 0.212 -1.048 -1.880 0.597 0.186 RESID 56 (V): -2.122 0.581 0.520 0.152 2.724 0.129 RESID 57 (K): -1.250 -0.016 -0.162 0.293 0.326 0.551 RESID 58 (R): -0.705 0.366 -0.264 1.101 2.283 0.067 RESID 59 (G): 3.598 ----- -1.737 0.642 ----- 0.189 RESID 60 (V): -0.628 0.411 -0.750 2.145 0.278 -0.406 RESID 61 (K): -2.713 -0.084 1.640 0.269 0.435 -0.282 RESID 62 (E): -0.790 -0.157 0.871 -0.353 1.206 0.479 RESID 63 (V): -0.486 -0.464 -0.732 1.396 -0.134 0.323 RESID 64 (V): -0.954 -0.237 -0.134 1.414 -0.047 0.459 RESID 65 (K): -0.566 -0.161 -0.047 0.737 0.853 -0.631 RESID 66 (A): -1.030 -0.062 0.594 0.791 1.101 -0.452 RESID 67 (L): 3.540 -0.286 2.588 1.096 0.624 0.692 RESID 68 (R): -3.440 -0.388 0.593 1.217 -0.618 0.099 RESID 69 (K): 0.587 -0.004 0.046 -0.284 0.341 -0.592 RESID 70 (G): 2.016 ----- 0.937 0.946 ----- -0.047 RESID 71 (E): -3.215 -0.077 0.129 1.941 1.185 -0.870 RESID 72 (K): -2.114 0.376 -0.218 -0.036 1.323 0.423 RESID 73 (G): -2.818 ----- -1.276 0.769 ----- -1.715 RESID 74 (L): 2.143 0.062 -0.089 -0.001 1.600 0.667 RESID 75 (V): 3.177 0.783 -1.415 0.673 2.246 -0.362 RESID 76 (V): -2.715 0.320 -1.237 -1.536 1.668 0.380 RESID 77 (I): -1.692 -0.804 0.142 2.479 -1.117 -0.253 RESID 78 (A): 1.055 -0.430 -1.102 1.550 0.534 0.176 RESID 79 (G): -7.496 ----- -1.011 -0.907 ----- 0.487 RESID 80 (D): -0.972 0.160 1.025 -0.934 -2.800 0.059 RESID 81 (I): -2.576 -0.298 0.340 -0.949 -1.874 -0.534 RESID 82 (S): -2.702 -0.430 4.505 -0.304 0.384 -0.494 RESID 83 (P): ----- -0.319 ----- -0.480 -1.559 ----- RESID 84 (A): 2.255 -0.314 0.885 1.318 0.285 -0.277 RESID 85 (D): -6.265 -0.272 -0.713 0.353 0.184 -0.099 RESID 86 (V): -0.471 0.102 -0.380 -0.644 1.280 -0.581 RESID 87 (I): -11.012 0.721 0.943 -3.675 3.326 -0.612 RESID 88 (S): 3.399 0.039 ----- 3.099 -1.265 -0.279 RESID 89 (H): 0.057 -0.061 0.121 -1.052 1.374 0.304 RESID 90 (I): 1.671 0.825 ----- -3.757 7.595 -0.121 RESID 91 (P): ----- -1.313 -1.883 1.146 0.387 ----- RESID 92 (V): -3.483 -0.225 -0.162 0.359 0.312 -1.024 RESID 93 (L): 0.888 0.159 1.771 -0.269 2.416 -0.773 RESID 94 (C): -0.995 -0.352 1.262 2.519 -1.109 0.380 RESID 95 (E): 1.378 -0.715 3.266 1.774 -0.149 0.323 RESID 96 (D): 1.989 -0.322 0.922 1.348 -0.325 0.439 RESID 97 (H): 0.465 -0.184 -0.745 1.389 -2.594 -0.213 RESID 98 (S): -1.019 -0.022 1.019 0.521 -0.813 -0.106 RESID 99 (V): 0.992 -0.338 -0.028 0.061 -0.347 0.263 RESID 100 (P): ----- -0.217 -1.807 0.114 2.161 ----- RESID 101 (Y): -9.325 1.144 -2.961 -2.489 0.915 -1.758 RESID 102 (I): -13.772 0.545 -1.170 -3.357 1.583 -0.745 RESID 103 (F): -0.734 0.606 2.365 1.513 -0.913 0.700 RESID 104 (I): -1.519 -1.670 1.303 -0.249 -2.242 -0.124 RESID 105 (P): ----- -0.630 1.380 1.675 5.476 ----- RESID 106 (S): -6.284 -0.382 0.155 1.584 -0.588 -0.359 RESID 107 (K): -7.491 0.254 ----- -1.018 -1.154 -0.468 RESID 108 (Q): 3.864 -0.089 ----- -0.611 0.723 -0.216 RESID 109 (D): 2.296 0.048 -0.264 ----- ----- -0.392 RESID 110 (L): 0.193 0.051 -0.096 -1.355 -1.187 -0.317 RESID 111 (G): 0.117 ----- -0.766 0.023 ----- -0.444 RESID 112 (A): -2.954 0.015 0.736 -0.764 0.161 -0.207 RESID 113 (A): 2.926 0.066 -1.490 -0.188 -0.051 -0.073 RESID 114 (G): -2.295 ----- ----- -0.377 ----- -0.204 RESID 115 (A): ----- -0.421 -0.418 1.543 -1.456 ----- RESID 116 (T): 4.870 0.663 ----- -6.933 -2.212 -0.097 RESID 119 (P): ----- -0.322 ----- ----- 0.845 ----- RESID 120 (T): 0.757 ----- 1.385 ----- 1.209 -0.053 RESID 121 (S): -1.872 -0.223 0.259 1.219 0.146 -1.356 RESID 122 (V): -3.048 0.454 -1.463 -0.191 0.597 -0.465 RESID 123 (V): -5.705 0.558 -0.792 -1.826 -0.113 0.123 RESID 124 (F): -2.601 0.360 -0.249 -3.228 0.405 -0.189 RESID 125 (I): 0.119 -0.058 -1.566 1.454 1.985 0.120 RESID 126 (V): 7.742 -0.433 -0.198 0.113 -1.140 -0.637 RESID 127 (P): ----- -0.412 -0.259 -0.201 0.051 ----- RESID 128 (G): 0.820 ----- ----- 0.164 ----- -0.553 RESID 129 (S): -2.192 -0.213 6.546 1.039 ----- -0.029 RESID 130 (N): 0.586 -0.497 1.360 1.278 4.090 -0.490 RESID 131 (K): -0.450 -0.028 0.070 0.799 -2.478 0.161 RESID 132 (K): -1.130 ----- -0.834 -0.390 -1.361 -0.452 RESID 133 (K): ----- 0.213 -0.738 -1.476 0.987 ----- RESID 134 (D): 4.946 -0.097 0.253 0.282 -1.629 0.310 RESID 135 (G): -1.184 ----- 0.383 -0.473 ----- 0.050 RESID 136 (K): -0.812 -0.268 -1.199 0.376 -0.838 -0.345 RESID 137 (N): 3.001 0.028 1.617 -0.460 -0.249 0.325 RESID 138 (K): 0.048 -0.244 ----- 0.315 1.651 0.110 RESID 139 (E): 0.443 ----- ----- -2.040 1.538 -0.264 RESID 141 (E): 2.000 0.235 ----- 4.724 3.115 -0.334 RESID 142 (Y): -6.589 0.936 -1.945 -3.081 1.392 -1.597 RESID 143 (K): 4.582 0.336 -0.907 0.951 0.474 -0.405 RESID 144 (E): -0.247 0.122 0.747 0.305 -0.346 0.368 RESID 145 (S): 1.029 0.112 -0.351 0.302 0.121 0.100 RESID 146 (F): -1.345 -0.102 -0.687 0.723 0.965 0.199 RESID 147 (N): 0.737 0.025 0.831 -0.297 -0.522 0.053 RESID 148 (E): -0.207 0.037 0.720 0.298 0.397 -0.105 RESID 149 (V): 2.814 -0.105 -0.553 1.078 -0.700 0.118 RESID 150 (V): -2.090 -0.239 -0.488 1.599 0.744 0.037 RESID 151 (K): 0.304 -0.060 0.517 0.894 0.841 -0.306 RESID 152 (E): 0.710 -0.090 0.776 1.136 0.591 -0.315 RESID 153 (V): 0.163 -0.253 0.372 2.741 0.495 0.948 RESID 154 (Q): 0.669 -0.219 1.242 2.154 -0.260 0.995 RESID 155 (A): -2.490 -0.693 3.440 1.127 -1.066 -0.267 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 108 Average Difference: 0.513 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 121 Average Difference: 0.006 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.459 ppm Count: 103 Average Difference: -0.145 +/- 1.459 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 113 Average Difference: -0.293 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 106 Average Difference: -0.400 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 108 Average Difference: 0.123 +/- 0.538 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.911 1.025 RESID 37 (K): HA 4.053 4.053 4.127 -0.074 RESID 37 (K): C 172.929 172.929 178.101 -5.172 RESID 37 (K): CA 60.975 60.975 58.460 2.515 RESID 37 (K): CB 32.607 32.607 31.920 0.687 RESID 37 (K): H 7.564 7.564 8.645 -1.081 RESID 38 (K): N 118.300 118.300 118.219 0.081 RESID 38 (K): HA 4.045 4.045 4.056 -0.011 RESID 38 (K): C 179.361 179.361 178.289 1.072 RESID 38 (K): CA 59.930 59.930 58.557 1.373 RESID 38 (K): CB 32.885 32.885 31.689 1.196 RESID 38 (K): H 8.234 8.234 8.218 0.016 RESID 39 (L): N 122.081 122.081 121.526 0.555 RESID 39 (L): HA 4.135 4.135 3.863 0.272 RESID 39 (L): C 178.433 178.433 178.113 0.320 RESID 39 (L): CA 57.726 57.726 58.565 -0.839 RESID 39 (L): CB 40.588 40.588 41.641 -1.052 RESID 39 (L): H 7.856 7.856 7.839 0.017 RESID 40 (N): N 118.758 118.758 115.433 3.325 RESID 40 (N): HA 3.994 3.994 4.211 -0.217 RESID 40 (N): C 176.246 176.246 177.332 -1.086 RESID 40 (N): CA 57.843 57.843 56.439 1.404 RESID 40 (N): CB 40.430 40.430 38.069 2.361 RESID 40 (N): H 9.241 9.241 8.089 1.152 RESID 41 (K): N 115.665 115.665 119.961 -4.296 RESID 41 (K): HA 3.929 3.929 3.969 -0.040 RESID 41 (K): C 179.318 179.318 178.967 0.351 RESID 41 (K): CA 60.130 60.130 59.361 0.769 RESID 41 (K): CB 32.580 32.580 32.160 0.420 RESID 41 (K): H 7.239 7.239 7.391 -0.152 RESID 42 (K): N 119.038 119.038 119.571 -0.533 RESID 42 (K): HA 4.037 4.037 4.050 -0.013 RESID 42 (K): C 180.428 180.428 179.368 1.060 RESID 42 (K): CA 60.178 60.178 59.114 1.064 RESID 42 (K): CB 33.670 33.670 32.361 1.309 RESID 42 (K): H 7.358 7.358 8.004 -0.646 RESID 43 (V): N 122.489 122.489 119.239 3.250 RESID 43 (V): HA 3.263 3.263 3.861 -0.598 RESID 43 (V): C 177.823 177.823 178.236 -0.413 RESID 43 (V): CA 67.836 67.836 66.336 1.500 RESID 43 (V): CB 31.523 31.523 31.113 0.410 RESID 43 (V): H 9.167 9.167 8.445 0.722 RESID 44 (L): N 119.740 119.740 118.126 1.614 RESID 44 (L): HA 3.964 3.964 4.106 -0.142 RESID 44 (L): C 179.700 179.700 179.101 0.599 RESID 44 (L): CA 58.742 58.742 58.228 0.514 RESID 44 (L): CB 41.239 41.239 41.037 0.202 RESID 44 (L): H 8.437 8.437 8.298 0.139 RESID 45 (K): N 119.832 119.832 119.398 0.434 RESID 45 (K): HA 4.013 4.013 4.125 -0.112 RESID 45 (K): C 178.847 178.847 179.171 -0.324 RESID 45 (K): CA 60.146 60.146 59.123 1.023 RESID 45 (K): CB 32.583 32.583 31.566 1.018 RESID 45 (K): H 7.857 7.857 8.292 -0.435 RESID 46 (T): N 116.695 116.695 117.269 -0.574 RESID 46 (T): HA 4.327 4.327 4.116 0.211 RESID 46 (T): C 176.211 176.211 176.746 -0.535 RESID 46 (T): CA 68.237 68.237 66.464 1.773 RESID 46 (T): CB 68.312 68.312 68.493 -0.181 RESID 46 (T): H 7.796 7.796 8.197 -0.401 RESID 47 (V): N 122.013 122.013 122.053 -0.040 RESID 47 (V): HA 3.235 3.235 3.517 -0.282 RESID 47 (V): C 177.909 177.909 176.938 0.971 RESID 47 (V): CA 67.838 67.838 65.441 2.397 RESID 47 (V): CB 31.706 31.706 31.415 0.291 RESID 47 (V): H 8.762 8.762 8.134 0.628 RESID 48 (K): N 118.035 118.035 119.537 -1.502 RESID 48 (K): HA 3.828 3.828 3.915 -0.087 RESID 48 (K): CA 59.960 59.960 59.654 0.306 RESID 48 (K): CB 32.837 32.837 32.299 0.538 RESID 48 (K): H 7.492 7.492 7.953 -0.461 RESID 49 (K): N 120.565 120.565 117.583 2.982 RESID 49 (K): HA 3.952 3.952 4.021 -0.069 RESID 49 (K): C 179.608 179.608 179.341 0.267 RESID 49 (K): CA 59.950 59.950 58.879 1.071 RESID 49 (K): CB 33.723 33.723 32.268 1.455 RESID 49 (K): H 7.498 7.498 7.950 -0.452 RESID 50 (A): N 122.192 122.192 122.356 -0.164 RESID 50 (A): HA 3.467 3.467 3.751 -0.284 RESID 50 (A): C 179.970 179.970 179.112 0.858 RESID 50 (A): CA 54.950 54.950 54.387 0.563 RESID 50 (A): CB 19.270 19.270 17.316 1.954 RESID 50 (A): H 8.529 8.529 8.092 0.437 RESID 51 (S): N 116.624 116.624 112.326 4.298 RESID 51 (S): HA 4.696 4.696 4.108 0.588 RESID 51 (S): C 178.705 178.705 176.012 2.693 RESID 51 (S): CA 62.206 62.206 61.260 0.946 RESID 51 (S): CB 62.918 62.918 62.823 0.095 RESID 51 (S): H 8.542 8.542 7.862 0.680 RESID 52 (K): N 124.866 124.866 118.740 6.126 RESID 52 (K): HA 4.051 4.051 4.222 -0.171 RESID 52 (K): C 177.563 177.563 177.175 0.388 RESID 52 (K): CA 59.290 59.290 57.313 1.977 RESID 52 (K): CB 32.104 32.104 32.586 -0.482 RESID 52 (K): H 7.553 7.553 7.426 0.127 RESID 53 (A): N 118.801 118.801 120.252 -1.451 RESID 53 (A): HA 4.280 4.280 4.341 -0.061 RESID 53 (A): C 175.253 175.253 176.230 -0.977 RESID 53 (A): CA 52.222 52.222 51.201 1.021 RESID 53 (A): CB 19.566 19.566 19.674 -0.108 RESID 53 (A): H 7.092 7.092 7.541 -0.449 RESID 54 (K): N 112.119 112.119 115.426 -3.307 RESID 54 (K): HA 4.027 4.027 3.932 0.095 RESID 54 (K): C 177.191 177.191 174.748 2.443 RESID 54 (K): CA 57.435 57.435 57.089 0.346 RESID 54 (K): CB 28.420 28.420 30.512 -2.092 RESID 54 (K): H 7.644 7.644 7.666 -0.022 RESID 55 (N): N 116.236 116.236 114.908 1.328 RESID 55 (N): HA 5.090 5.090 4.879 0.211 RESID 55 (N): C 173.176 173.176 174.221 -1.045 RESID 55 (N): CA 51.617 51.617 53.110 -1.493 RESID 55 (N): CB 40.642 40.642 41.041 -0.399 RESID 55 (N): H 8.099 8.099 7.848 0.251 RESID 56 (V): N 115.268 115.268 119.299 -4.031 RESID 56 (V): HA 4.864 4.864 4.223 0.641 RESID 56 (V): C 175.526 175.526 174.459 1.067 RESID 56 (V): CA 61.314 61.314 60.614 0.700 RESID 56 (V): CB 35.532 35.532 32.942 2.590 RESID 56 (V): H 7.621 7.621 7.660 -0.039 RESID 57 (K): N 126.903 126.903 128.697 -1.794 RESID 57 (K): HA 4.682 4.682 4.720 -0.038 RESID 57 (K): C 175.564 175.564 175.194 0.370 RESID 57 (K): CA 54.694 54.694 54.712 -0.018 RESID 57 (K): CB 33.975 33.975 34.151 -0.177 RESID 57 (K): H 9.006 9.006 8.709 0.297 RESID 58 (R): N 122.053 122.053 122.600 -0.547 RESID 58 (R): HA 4.850 4.850 4.498 0.352 RESID 58 (R): C 176.136 176.136 176.637 -0.501 RESID 58 (R): CA 56.100 56.100 54.588 1.512 RESID 58 (R): CB 33.752 33.752 31.132 2.620 RESID 58 (R): H 8.994 8.994 8.765 0.229 RESID 59 (G): N 110.836 110.836 110.734 0.102 RESID 59 (G): C 173.053 173.053 174.123 -1.070 RESID 59 (G): CA 45.028 45.028 44.508 0.520 RESID 59 (G): H 8.205 8.205 8.723 -0.518 RESID 60 (V): N 119.573 119.573 122.707 -3.134 RESID 60 (V): HA 4.117 4.117 3.632 0.485 RESID 60 (V): C 176.366 176.366 177.166 -0.800 RESID 60 (V): CA 67.542 67.542 65.439 2.103 RESID 60 (V): CB 32.147 32.147 31.753 0.394 RESID 60 (V): H 8.219 8.219 8.473 -0.254 RESID 61 (K): N 117.987 117.987 119.256 -1.269 RESID 61 (K): HA 3.896 3.896 3.988 -0.092 RESID 61 (K): C 180.230 180.230 178.242 1.988 RESID 61 (K): CA 60.492 60.492 59.946 0.546 RESID 61 (K): CB 32.356 32.356 32.014 0.342 RESID 61 (K): H 8.112 8.112 8.439 -0.327 RESID 62 (E): N 117.610 117.610 118.765 -1.155 RESID 62 (E): HA 3.937 3.937 4.071 -0.134 RESID 62 (E): C 180.103 180.103 179.137 0.966 RESID 62 (E): CA 59.119 59.119 59.070 0.049 RESID 62 (E): CB 30.052 30.052 28.956 1.096 RESID 62 (E): H 8.493 8.493 8.436 0.057 RESID 63 (V): N 120.585 120.585 121.316 -0.731 RESID 63 (V): HA 3.478 3.478 3.888 -0.410 RESID 63 (V): C 176.970 176.970 177.944 -0.974 RESID 63 (V): CA 68.197 68.197 67.596 0.602 RESID 63 (V): CB 31.632 31.632 32.034 -0.402 RESID 63 (V): H 8.241 8.241 7.999 0.242 RESID 64 (V): N 118.622 118.622 119.022 -0.400 RESID 64 (V): HA 3.333 3.333 3.556 -0.223 RESID 64 (V): C 177.709 177.709 177.600 0.109 RESID 64 (V): CA 67.751 67.751 66.359 1.392 RESID 64 (V): CB 31.553 31.553 31.560 -0.007 RESID 64 (V): H 8.510 8.510 7.978 0.532 RESID 65 (K): N 118.138 118.138 119.678 -1.540 RESID 65 (K): HA 3.855 3.855 3.987 -0.132 RESID 65 (K): C 178.693 178.693 178.533 0.160 RESID 65 (K): CA 59.986 59.986 59.674 0.312 RESID 65 (K): CB 32.800 32.800 32.337 0.463 RESID 65 (K): H 7.533 7.533 8.148 -0.615 RESID 66 (A): N 120.585 120.585 121.624 -1.039 RESID 66 (A): HA 4.049 4.049 4.129 -0.080 RESID 66 (A): C 179.745 179.745 179.363 0.382 RESID 66 (A): CA 55.288 55.288 54.588 0.700 RESID 66 (A): CB 19.207 19.207 18.213 0.994 RESID 66 (A): H 7.489 7.489 8.013 -0.524 RESID 67 (L): N 119.402 119.402 115.979 3.423 RESID 67 (L): HA 3.976 3.976 4.216 -0.240 RESID 67 (L): C 180.917 180.917 178.141 2.776 RESID 67 (L): CA 58.115 58.115 57.069 1.046 RESID 67 (L): CB 42.554 42.554 41.878 0.676 RESID 67 (L): H 8.332 8.332 7.678 0.654 RESID 68 (R): N 116.408 116.408 119.857 -3.449 RESID 68 (R): HA 3.787 3.787 4.156 -0.369 RESID 68 (R): C 178.472 178.472 177.811 0.661 RESID 68 (R): CA 59.581 59.581 58.398 1.183 RESID 68 (R): CB 29.946 29.946 30.549 -0.603 RESID 68 (R): H 8.147 8.147 7.992 0.154 RESID 69 (K): N 117.866 117.866 117.112 0.754 RESID 69 (K): HA 4.232 4.232 4.248 -0.016 RESID 69 (K): C 177.005 177.005 176.972 0.033 RESID 69 (K): CA 56.788 56.788 56.678 0.110 RESID 69 (K): CB 33.008 33.008 32.603 0.405 RESID 69 (K): H 7.606 7.606 8.224 -0.618 RESID 70 (G): N 106.799 106.799 105.705 1.094 RESID 70 (G): C 175.547 175.547 174.123 1.424 RESID 70 (G): CA 45.969 45.969 45.101 0.868 RESID 70 (G): H 7.678 7.678 7.765 -0.087 RESID 71 (E): N 119.492 119.492 121.518 -2.026 RESID 71 (E): HA 4.199 4.199 4.366 -0.167 RESID 71 (E): C 175.625 175.625 175.454 0.171 RESID 71 (E): CA 57.696 57.696 54.875 2.821 RESID 71 (E): CB 29.620 29.620 28.120 1.500 RESID 71 (E): H 7.686 7.686 8.522 -0.836 RESID 72 (K): N 118.433 118.433 121.879 -3.446 RESID 72 (K): HA 4.863 4.863 4.473 0.390 RESID 72 (K): C 175.983 175.983 176.204 -0.221 RESID 72 (K): CA 54.299 54.299 54.523 -0.224 RESID 72 (K): CB 35.140 35.140 33.875 1.265 RESID 72 (K): H 8.202 8.202 7.670 0.532 RESID 73 (G): N 104.719 104.719 107.458 -2.739 RESID 73 (G): C 172.071 172.071 173.276 -1.205 RESID 73 (G): CA 46.798 46.798 45.876 0.922 RESID 73 (G): H 7.214 7.214 8.890 -1.676 RESID 74 (L): N 125.471 125.471 122.103 3.368 RESID 74 (L): HA 4.992 4.992 5.132 -0.140 RESID 74 (L): C 174.651 174.651 174.819 -0.168 RESID 74 (L): CA 54.686 54.686 54.737 -0.051 RESID 74 (L): CB 47.360 47.360 46.220 1.140 RESID 74 (L): H 8.930 8.930 8.185 0.745 RESID 75 (V): N 130.975 130.975 127.059 3.916 RESID 75 (V): HA 4.649 4.649 3.805 0.844 RESID 75 (V): C 173.868 173.868 175.363 -1.495 RESID 75 (V): CA 62.513 62.513 61.605 0.908 RESID 75 (V): CB 32.856 32.856 30.319 2.537 RESID 75 (V): H 8.549 8.549 8.843 -0.294 RESID 76 (V): N 127.452 127.452 128.315 -0.863 RESID 76 (V): HA 4.645 4.645 4.766 -0.121 RESID 76 (V): C 173.931 173.931 175.549 -1.618 RESID 76 (V): CA 61.015 61.015 61.567 -0.552 RESID 76 (V): CB 33.844 33.844 31.612 2.232 RESID 76 (V): H 8.754 8.754 8.938 -0.184 RESID 77 (I): N 126.301 126.301 127.611 -1.310 RESID 77 (I): HA 4.455 4.455 5.192 -0.737 RESID 77 (I): C 174.965 174.965 174.913 0.052 RESID 77 (I): CA 59.842 59.842 57.630 2.212 RESID 77 (I): CB 40.257 40.257 41.215 -0.958 RESID 77 (I): H 8.530 8.530 8.833 -0.303 RESID 78 (A): N 128.716 128.716 127.533 1.183 RESID 78 (A): HA 4.469 4.469 4.983 -0.514 RESID 78 (A): C 177.979 177.979 179.215 -1.236 RESID 78 (A): CA 52.398 52.398 50.925 1.473 RESID 78 (A): CB 19.600 19.600 19.144 0.456 RESID 78 (A): H 8.538 8.538 8.331 0.207 RESID 79 (G): N 104.343 104.343 111.835 -7.492 RESID 79 (G): C 173.472 173.472 174.567 -1.095 RESID 79 (G): CA 46.239 46.239 47.302 -1.063 RESID 79 (G): H 9.090 9.090 8.395 0.695 RESID 80 (D): N 118.154 118.154 119.176 -1.022 RESID 80 (D): HA 4.855 4.855 4.687 0.168 RESID 80 (D): C 176.500 176.500 175.611 0.889 RESID 80 (D): CA 52.804 52.804 53.995 -1.191 RESID 80 (D): CB 39.410 39.410 42.039 -2.629 RESID 80 (D): H 8.603 8.603 8.560 0.043 RESID 81 (I): N 118.477 118.477 121.081 -2.604 RESID 81 (I): HA 4.073 4.073 4.389 -0.316 RESID 81 (I): C 173.822 173.822 173.527 0.295 RESID 81 (I): CA 59.882 59.882 60.787 -0.905 RESID 81 (I): CB 39.136 39.136 40.619 -1.483 RESID 81 (I): H 6.846 6.846 7.511 -0.665 RESID 82 (S): N 117.552 117.552 120.561 -3.009 RESID 82 (S): HA 4.628 4.628 4.768 -0.140 RESID 82 (S): C 176.920 176.920 172.397 4.523 RESID 82 (S): CA 55.444 55.444 55.901 -0.457 RESID 82 (S): CB 65.268 65.268 64.885 0.383 RESID 82 (S): H 7.774 7.774 8.300 -0.526 RESID 83 (P): HA 4.259 4.259 4.571 -0.312 RESID 83 (P): CA 62.312 62.312 62.791 -0.479 RESID 83 (P): CB 30.564 30.564 32.074 -1.510 RESID 84 (A): N 122.207 122.207 120.242 1.965 RESID 84 (A): HA 3.978 3.978 4.240 -0.262 RESID 84 (A): C 178.699 178.699 178.644 0.055 RESID 84 (A): CA 54.704 54.704 53.782 0.922 RESID 84 (A): CB 19.393 19.393 19.083 0.310 RESID 84 (A): H 8.091 8.091 8.319 -0.228 RESID 85 (D): N 113.440 113.440 118.609 -5.169 RESID 85 (D): HA 4.338 4.338 4.556 -0.218 RESID 85 (D): C 177.723 177.723 178.034 -0.311 RESID 85 (D): CA 56.203 56.203 55.758 0.445 RESID 85 (D): CB 40.562 40.562 40.439 0.123 RESID 85 (D): H 8.148 8.148 8.655 -0.507 RESID 86 (V): N 116.604 116.604 121.489 -4.885 RESID 86 (V): HA 3.925 3.925 3.735 0.190 RESID 86 (V): C 176.966 176.966 176.604 0.362 RESID 86 (V): CA 65.241 65.241 65.564 -0.323 RESID 86 (V): CB 32.467 32.467 32.043 0.424 RESID 86 (V): H 7.538 7.538 7.387 0.151 RESID 87 (I): N 108.211 108.211 118.651 -10.440 RESID 87 (I): HA 4.565 4.565 4.025 0.540 RESID 87 (I): C 178.116 178.116 176.294 1.822 RESID 87 (I): CA 60.165 60.165 61.491 -1.326 RESID 87 (I): CB 41.048 41.048 37.947 3.101 RESID 87 (I): H 7.283 7.283 7.783 -0.500 RESID 88 (S): N 116.088 116.088 113.552 2.536 RESID 88 (S): HA 4.538 4.538 4.482 0.056 RESID 88 (S): CA 61.852 61.852 58.672 3.179 RESID 88 (S): CB 62.604 62.604 64.547 -1.943 RESID 88 (S): H 7.845 7.845 8.055 -0.210 RESID 89 (H): N 121.004 121.004 120.648 0.356 RESID 89 (H): HA 4.590 4.590 4.699 -0.109 RESID 89 (H): C 176.530 176.530 176.352 0.178 RESID 89 (H): CA 56.554 56.554 57.459 -0.905 RESID 89 (H): CB 33.261 33.261 32.028 1.233 RESID 89 (H): H 8.450 8.450 7.870 0.580 RESID 90 (I): N 123.909 123.909 122.266 1.643 RESID 90 (I): HA 4.583 4.583 3.510 1.073 RESID 90 (I): CA 62.230 62.230 65.744 -3.514 RESID 90 (I): CB 42.418 42.418 34.971 7.447 RESID 90 (I): H 8.142 8.142 8.311 -0.169 RESID 91 (P): HA 2.974 2.974 4.235 -1.261 RESID 91 (P): C 177.132 177.132 179.063 -1.931 RESID 91 (P): CA 66.917 66.917 66.033 0.884 RESID 91 (P): CB 31.519 31.519 31.037 0.482 RESID 92 (V): N 114.761 114.761 118.738 -3.977 RESID 92 (V): HA 3.570 3.570 3.745 -0.175 RESID 92 (V): C 177.995 177.995 177.776 0.219 RESID 92 (V): CA 66.358 66.358 66.154 0.204 RESID 92 (V): CB 31.694 31.694 31.906 -0.212 RESID 92 (V): H 6.505 6.505 7.534 -1.029 RESID 93 (L): N 120.572 120.572 118.933 1.639 RESID 93 (L): HA 4.200 4.200 4.110 0.090 RESID 93 (L): C 180.452 180.452 178.369 2.083 RESID 93 (L): CA 57.938 57.938 57.876 0.062 RESID 93 (L): CB 43.394 43.394 40.924 2.470 RESID 93 (L): H 7.432 7.432 8.171 -0.739 RESID 94 (C): N 117.330 117.330 118.765 -1.435 RESID 94 (C): HA 3.827 3.827 4.116 -0.289 RESID 94 (C): C 177.986 177.986 176.298 1.688 RESID 94 (C): CA 65.483 65.483 63.269 2.214 RESID 94 (C): CB 26.552 26.552 27.403 -0.851 RESID 94 (C): H 8.423 8.423 8.050 0.373 RESID 95 (E): N 120.766 120.766 119.643 1.123 RESID 95 (E): HA 3.512 3.512 4.131 -0.619 RESID 95 (E): C 180.736 180.736 177.395 3.341 RESID 95 (E): CA 59.909 59.909 58.652 1.257 RESID 95 (E): CB 29.108 29.108 29.528 -0.420 RESID 95 (E): H 8.237 8.237 7.964 0.273 RESID 96 (D): N 120.591 120.591 118.750 1.841 RESID 96 (D): HA 4.311 4.311 4.592 -0.281 RESID 96 (D): C 178.004 178.004 177.773 0.231 RESID 96 (D): CA 57.549 57.549 56.173 1.376 RESID 96 (D): CB 41.083 41.083 41.378 -0.295 RESID 96 (D): H 8.345 8.345 7.963 0.382 RESID 97 (H): N 115.844 115.844 115.506 0.338 RESID 97 (H): HA 4.575 4.575 4.830 -0.255 RESID 97 (H): C 173.728 173.728 174.300 -0.572 RESID 97 (H): CA 57.418 57.418 55.965 1.453 RESID 97 (H): CB 30.067 30.067 32.570 -2.503 RESID 97 (H): H 7.663 7.663 8.045 -0.382 RESID 98 (S): N 114.813 114.813 115.411 -0.598 RESID 98 (S): HA 4.097 4.097 4.162 -0.065 RESID 98 (S): C 173.789 173.789 173.000 0.789 RESID 98 (S): CA 59.255 59.255 59.090 0.165 RESID 98 (S): CB 61.602 61.602 61.916 -0.314 RESID 98 (S): H 7.861 7.861 8.188 -0.327 RESID 99 (V): N 123.227 123.227 121.159 2.068 RESID 99 (V): HA 4.157 4.157 4.550 -0.393 RESID 99 (V): C 174.345 174.345 174.416 -0.071 RESID 99 (V): CA 58.923 58.923 58.970 -0.047 RESID 99 (V): CB 35.133 35.133 35.082 0.051 RESID 99 (V): H 8.603 8.603 8.350 0.253 RESID 100 (P): HA 4.260 4.260 4.693 -0.433 RESID 100 (P): C 173.335 173.335 175.337 -2.002 RESID 100 (P): CA 63.165 63.165 62.895 0.270 RESID 100 (P): CB 32.083 32.083 29.633 2.450 RESID 101 (Y): N 114.840 114.840 124.488 -9.648 RESID 101 (Y): HA 5.900 5.900 4.767 1.133 RESID 101 (Y): C 170.503 170.503 173.536 -3.033 RESID 101 (Y): CA 53.986 53.986 56.069 -2.083 RESID 101 (Y): CB 41.998 41.998 40.695 1.303 RESID 101 (Y): H 6.219 6.219 8.097 -1.878 RESID 102 (I): N 112.118 112.118 127.122 -15.004 RESID 102 (I): HA 4.488 4.488 4.167 0.321 RESID 102 (I): C 171.963 171.963 173.322 -1.359 RESID 102 (I): CA 55.343 55.343 58.654 -3.311 RESID 102 (I): CB 43.317 43.317 42.006 1.311 RESID 102 (I): H 7.954 7.954 8.718 -0.764 RESID 103 (F): N 122.272 122.272 124.397 -2.125 RESID 103 (F): HA 5.945 5.945 5.236 0.709 RESID 103 (F): C 176.374 176.374 174.003 2.371 RESID 103 (F): CA 56.520 56.520 54.941 1.579 RESID 103 (F): CB 40.518 40.518 41.241 -0.723 RESID 103 (F): H 8.087 8.087 8.090 -0.003 RESID 104 (I): N 114.672 114.672 116.131 -1.459 RESID 104 (I): HA 2.991 2.991 4.529 -1.538 RESID 104 (I): C 175.387 175.387 173.884 1.503 RESID 104 (I): CA 57.903 57.903 58.072 -0.169 RESID 104 (I): CB 38.207 38.207 40.136 -1.929 RESID 104 (I): H 8.847 8.847 9.172 -0.325 RESID 105 (P): HA 3.918 3.918 4.795 -0.877 RESID 105 (P): C 177.442 177.442 175.957 1.485 RESID 105 (P): CA 64.823 64.823 63.112 1.710 RESID 105 (P): CB 35.906 35.906 30.640 5.266 RESID 106 (S): N 113.113 113.113 118.832 -5.719 RESID 106 (S): HA 4.261 4.261 4.645 -0.384 RESID 106 (S): C 175.111 175.111 174.763 0.348 RESID 106 (S): CA 60.111 60.111 57.899 2.212 RESID 106 (S): CB 63.687 63.687 64.561 -0.874 RESID 106 (S): H 7.904 7.904 8.157 -0.253 RESID 107 (K): N 119.830 119.830 127.834 -8.004 RESID 107 (K): HA 4.187 4.187 3.882 0.305 RESID 107 (K): CA 58.783 58.783 60.752 -1.970 RESID 107 (K): CB 30.951 30.951 32.528 -1.577 RESID 107 (K): H 8.314 8.314 8.817 -0.503 RESID 108 (Q): N 123.860 123.860 117.135 6.725 RESID 108 (Q): HA 4.001 4.001 4.035 -0.034 RESID 108 (Q): CA 58.831 58.831 59.080 -0.249 RESID 108 (Q): CB 28.451 28.451 28.241 0.210 RESID 108 (Q): H 8.510 8.510 8.638 -0.128 RESID 109 (D): N 121.145 121.145 121.062 0.083 RESID 109 (D): HA 4.389 4.389 4.469 -0.080 RESID 109 (D): C 178.552 178.552 178.307 0.245 RESID 109 (D): H 7.966 7.966 7.728 0.238 RESID 110 (L): N 121.098 121.098 120.729 0.369 RESID 110 (L): HA 3.955 3.955 4.094 -0.139 RESID 110 (L): C 178.953 178.953 179.528 -0.575 RESID 110 (L): CA 56.538 56.538 57.677 -1.139 RESID 110 (L): CB 40.845 40.845 41.429 -0.584 RESID 110 (L): H 7.932 7.932 8.298 -0.366 RESID 111 (G): N 105.659 105.659 106.394 -0.735 RESID 111 (G): C 175.510 175.510 175.767 -0.257 RESID 111 (G): CA 47.037 47.037 46.267 0.770 RESID 111 (G): H 8.006 8.006 8.507 -0.501 RESID 112 (A): N 122.987 122.987 124.440 -1.453 RESID 112 (A): HA 4.112 4.112 4.137 -0.025 RESID 112 (A): C 179.350 179.350 178.539 0.811 RESID 112 (A): CA 53.930 53.930 54.571 -0.641 RESID 112 (A): CB 18.727 18.727 18.336 0.391 RESID 112 (A): H 7.824 7.824 7.871 -0.047 RESID 113 (A): N 121.466 121.466 118.695 2.771 RESID 113 (A): HA 4.189 4.189 4.338 -0.149 RESID 113 (A): C 177.368 177.368 179.025 -1.657 RESID 113 (A): CA 53.750 53.750 53.189 0.561 RESID 113 (A): CB 19.231 19.231 19.395 -0.164 RESID 113 (A): H 7.785 7.785 7.956 -0.171 RESID 114 (G): N 104.016 104.016 106.718 -2.702 RESID 114 (G): CA 45.256 45.256 45.950 -0.694 RESID 114 (G): H 7.742 7.742 8.028 -0.286 RESID 115 (A): HA 4.100 4.100 4.596 -0.496 RESID 115 (A): C 176.526 176.526 176.689 -0.163 RESID 115 (A): CA 53.482 53.482 52.279 1.203 RESID 115 (A): CB 19.825 19.825 19.629 0.196 RESID 116 (T): N 116.236 116.236 115.882 0.354 RESID 116 (T): HA 4.718 4.718 3.924 0.794 RESID 116 (T): CA 57.275 57.275 64.825 -7.550 RESID 116 (T): CB 64.878 64.878 68.940 -4.062 RESID 116 (T): H 8.068 8.068 8.497 -0.429 RESID 119 (P): HA 4.072 4.072 4.509 -0.437 RESID 119 (P): CB 32.154 32.154 32.136 0.018 RESID 120 (T): N 119.680 119.680 112.770 6.910 RESID 120 (T): C 175.333 175.333 173.747 1.586 RESID 120 (T): CB 71.769 71.769 72.492 -0.723 RESID 120 (T): H 8.002 8.002 8.349 -0.347 RESID 121 (S): N 115.589 115.589 116.368 -0.779 RESID 121 (S): HA 4.325 4.325 4.661 -0.336 RESID 121 (S): C 172.929 172.929 173.441 -0.512 RESID 121 (S): CA 59.722 59.722 58.973 0.749 RESID 121 (S): CB 64.608 64.608 64.422 0.186 RESID 121 (S): H 7.335 7.335 8.598 -1.263 RESID 122 (V): N 116.044 116.044 118.572 -2.528 RESID 122 (V): HA 5.200 5.200 4.862 0.338 RESID 122 (V): C 172.465 172.465 173.885 -1.420 RESID 122 (V): CA 59.819 59.819 60.280 -0.461 RESID 122 (V): CB 33.368 33.368 33.466 -0.098 RESID 122 (V): H 7.152 7.152 7.462 -0.310 RESID 123 (V): N 119.350 119.350 126.371 -7.021 RESID 123 (V): HA 5.091 5.091 4.754 0.337 RESID 123 (V): C 173.214 173.214 172.952 0.262 RESID 123 (V): CA 59.219 59.219 60.691 -1.472 RESID 123 (V): CB 36.362 36.362 35.989 0.373 RESID 123 (V): H 8.851 8.851 8.643 0.208 RESID 124 (F): N 122.568 122.568 129.316 -6.748 RESID 124 (F): HA 5.613 5.613 5.316 0.297 RESID 124 (F): C 174.887 174.887 174.840 0.047 RESID 124 (F): CA 52.961 52.961 55.620 -2.659 RESID 124 (F): CB 42.788 42.788 41.592 1.196 RESID 124 (F): H 9.051 9.051 9.153 -0.102 RESID 125 (I): N 127.707 127.707 127.287 0.420 RESID 125 (I): HA 4.264 4.264 4.386 -0.122 RESID 125 (I): C 173.870 173.870 175.401 -1.531 RESID 125 (I): CA 61.789 61.789 59.685 2.104 RESID 125 (I): CB 39.785 39.785 38.141 1.644 RESID 125 (I): H 9.477 9.477 9.320 0.157 RESID 126 (V): N 126.579 126.579 120.476 6.103 RESID 126 (V): HA 4.566 4.566 4.839 -0.273 RESID 126 (V): C 173.829 173.829 173.642 0.187 RESID 126 (V): CA 58.701 58.701 58.169 0.532 RESID 126 (V): CB 32.989 32.989 33.873 -0.884 RESID 126 (V): H 8.149 8.149 8.747 -0.598 RESID 127 (P): HA 4.035 4.035 4.768 -0.733 RESID 127 (P): C 177.766 177.766 177.009 0.757 RESID 127 (P): CA 63.684 63.684 62.615 1.069 RESID 127 (P): CB 32.178 32.178 32.839 -0.660 RESID 128 (G): N 108.618 108.618 109.636 -1.018 RESID 128 (G): CA 45.787 45.787 46.128 -0.341 RESID 128 (G): H 7.970 7.970 8.375 -0.405 RESID 129 (S): N 113.620 113.620 112.316 1.304 RESID 129 (S): HA 4.317 4.317 4.504 -0.187 RESID 129 (S): C 180.379 180.379 174.131 6.248 RESID 129 (S): CA 58.566 58.566 57.106 1.460 RESID 129 (S): H 7.952 7.952 7.680 0.272 RESID 130 (N): N 120.775 120.775 119.435 1.340 RESID 130 (N): HA 3.964 3.964 4.503 -0.539 RESID 130 (N): C 178.664 178.664 176.188 2.476 RESID 130 (N): CA 57.689 57.689 56.102 1.587 RESID 130 (N): CB 42.288 42.288 38.122 4.166 RESID 130 (N): H 8.300 8.300 8.898 -0.598 RESID 131 (K): N 119.316 119.316 118.740 0.576 RESID 131 (K): HA 4.095 4.095 4.257 -0.162 RESID 131 (K): C 178.290 178.290 179.138 -0.848 RESID 131 (K): CA 59.062 59.062 58.055 1.007 RESID 131 (K): CB 29.745 29.745 32.634 -2.889 RESID 131 (K): H 7.896 7.896 7.600 0.296 RESID 132 (K): N 117.523 117.523 119.590 -2.067 RESID 132 (K): C 176.927 176.927 178.967 -2.040 RESID 132 (K): CA 58.555 58.555 57.956 0.599 RESID 132 (K): CB 30.578 30.578 31.779 -1.201 RESID 132 (K): H 7.791 7.791 8.315 -0.524 RESID 133 (K): HA 4.236 4.236 4.086 0.150 RESID 133 (K): C 176.606 176.606 177.200 -0.594 RESID 133 (K): CA 57.225 57.225 58.655 -1.430 RESID 133 (K): CB 33.151 33.151 32.374 0.777 RESID 134 (D): N 120.311 120.311 117.051 3.260 RESID 134 (D): HA 4.584 4.584 4.854 -0.270 RESID 134 (D): C 176.899 176.899 176.403 0.496 RESID 134 (D): CA 54.402 54.402 52.985 1.417 RESID 134 (D): CB 41.568 41.568 41.809 -0.241 RESID 134 (D): H 8.267 8.267 7.621 0.646 RESID 135 (G): N 108.751 108.751 108.892 -0.141 RESID 135 (G): C 174.683 174.683 174.540 0.143 RESID 135 (G): CA 45.985 45.985 44.543 1.442 RESID 135 (G): H 8.235 8.235 7.914 0.321 RESID 136 (K): N 120.306 120.306 118.776 1.530 RESID 136 (K): HA 4.279 4.279 4.528 -0.249 RESID 136 (K): C 175.145 175.145 176.410 -1.265 RESID 136 (K): CA 56.875 56.875 55.567 1.308 RESID 136 (K): CB 32.987 32.987 32.208 0.779 RESID 136 (K): H 8.148 8.148 8.586 -0.438 RESID 137 (N): N 118.958 118.958 120.152 -1.194 RESID 137 (N): HA 4.707 4.707 4.823 -0.116 RESID 137 (N): C 175.849 175.849 174.087 1.762 RESID 137 (N): CA 53.816 53.816 52.617 1.199 RESID 137 (N): CB 39.070 39.070 37.543 1.527 RESID 137 (N): H 8.406 8.406 8.319 0.087 RESID 138 (K): N 121.782 121.782 115.604 6.178 RESID 138 (K): HA 4.255 4.255 3.951 0.304 RESID 138 (K): CA 56.641 56.641 57.161 -0.520 RESID 138 (K): CB 32.911 32.911 30.704 2.207 RESID 138 (K): H 8.316 8.316 7.650 0.666 RESID 139 (E): N 121.053 121.053 118.814 2.239 RESID 139 (E): CA 57.449 57.449 59.865 -2.416 RESID 139 (E): CB 29.983 29.983 29.249 0.734 RESID 139 (E): H 8.459 8.459 8.624 -0.165 RESID 141 (E): N 122.191 122.191 119.942 2.249 RESID 141 (E): HA 4.268 4.268 4.073 0.195 RESID 141 (E): CA 64.025 64.025 59.350 4.675 RESID 141 (E): CB 32.117 32.117 29.379 2.738 RESID 141 (E): H 8.291 8.291 8.449 -0.158 RESID 142 (Y): N 115.802 115.802 121.194 -5.392 RESID 142 (Y): HA 4.996 4.996 3.970 1.026 RESID 142 (Y): C 175.381 175.381 177.401 -2.020 RESID 142 (Y): CA 57.581 57.581 61.544 -3.963 RESID 142 (Y): CB 39.533 39.533 38.327 1.206 RESID 142 (Y): H 7.344 7.344 8.599 -1.255 RESID 143 (K): N 123.473 123.473 119.028 4.445 RESID 143 (K): HA 3.628 3.628 3.412 0.216 RESID 143 (K): C 177.659 177.659 178.543 -0.884 RESID 143 (K): CA 59.988 59.988 60.263 -0.275 RESID 143 (K): CB 32.294 32.294 32.215 0.079 RESID 143 (K): H 7.376 7.376 8.538 -1.162 RESID 144 (E): N 118.799 118.799 118.936 -0.137 RESID 144 (E): HA 4.048 4.048 3.925 0.123 RESID 144 (E): C 179.583 179.583 179.107 0.476 RESID 144 (E): CA 60.200 60.200 59.506 0.694 RESID 144 (E): CB 29.237 29.237 29.507 -0.270 RESID 144 (E): H 8.558 8.558 8.082 0.476 RESID 145 (S): N 116.121 116.121 116.329 -0.208 RESID 145 (S): HA 4.319 4.319 4.075 0.244 RESID 145 (S): C 176.522 176.522 176.528 -0.006 RESID 145 (S): CA 61.990 61.990 61.578 0.412 RESID 145 (S): CB 63.293 63.293 63.211 0.082 RESID 145 (S): H 8.094 8.094 8.225 -0.131 RESID 146 (F): N 122.311 122.311 122.139 0.172 RESID 146 (F): HA 4.021 4.021 4.082 -0.061 RESID 146 (F): C 176.001 176.001 177.073 -1.072 RESID 146 (F): CA 62.504 62.504 60.062 2.442 RESID 146 (F): CB 39.861 39.861 38.548 1.313 RESID 146 (F): H 8.536 8.536 8.536 -0.000 RESID 147 (N): N 117.908 117.908 117.382 0.526 RESID 147 (N): HA 4.252 4.252 4.142 0.110 RESID 147 (N): C 178.315 178.315 177.386 0.929 RESID 147 (N): CA 56.226 56.226 56.828 -0.602 RESID 147 (N): CB 37.990 37.990 38.405 -0.415 RESID 147 (N): H 8.795 8.795 8.708 0.087 RESID 148 (E): N 119.868 119.868 120.423 -0.555 RESID 148 (E): HA 4.024 4.024 3.982 0.042 RESID 148 (E): C 179.410 179.410 178.640 0.770 RESID 148 (E): CA 59.710 59.710 59.755 -0.045 RESID 148 (E): CB 30.063 30.063 29.811 0.251 RESID 148 (E): H 7.764 7.764 7.722 0.042 RESID 149 (V): N 119.684 119.684 118.176 1.508 RESID 149 (V): HA 3.544 3.544 3.569 -0.025 RESID 149 (V): C 177.613 177.613 178.065 -0.452 RESID 149 (V): CA 66.977 66.977 66.280 0.697 RESID 149 (V): CB 30.605 30.605 31.354 -0.749 RESID 149 (V): H 7.973 7.973 7.872 0.101 RESID 150 (V): N 119.782 119.782 120.798 -1.016 RESID 150 (V): HA 3.164 3.164 3.370 -0.206 RESID 150 (V): C 177.499 177.499 177.912 -0.413 RESID 150 (V): CA 68.301 68.301 66.320 1.981 RESID 150 (V): CB 31.483 31.483 30.375 1.108 RESID 150 (V): H 8.452 8.452 8.320 0.132 RESID 151 (K): N 118.842 118.842 119.407 -0.565 RESID 151 (K): HA 4.024 4.024 3.856 0.168 RESID 151 (K): C 179.862 179.862 179.155 0.707 RESID 151 (K): CA 59.947 59.947 59.602 0.345 RESID 151 (K): CB 32.481 32.481 31.864 0.617 RESID 151 (K): H 7.595 7.595 7.685 -0.090 RESID 152 (E): N 120.243 120.243 119.034 1.209 RESID 152 (E): HA 4.052 4.052 4.037 0.015 RESID 152 (E): C 179.528 179.528 179.032 0.496 RESID 152 (E): CA 60.178 60.178 59.406 0.772 RESID 152 (E): CB 29.949 29.949 29.428 0.521 RESID 152 (E): H 7.513 7.513 7.957 -0.444 RESID 153 (V): N 120.596 120.596 119.893 0.703 RESID 153 (V): HA 3.464 3.464 3.668 -0.204 RESID 153 (V): C 177.984 177.984 178.458 -0.474 RESID 153 (V): CA 68.047 68.047 65.675 2.372 RESID 153 (V): CB 32.056 32.056 30.677 1.379 RESID 153 (V): H 8.649 8.649 7.819 0.830 RESID 154 (Q): N 118.317 118.317 119.036 -0.719 RESID 154 (Q): HA 3.986 3.986 4.044 -0.058 RESID 154 (Q): C 178.984 178.984 178.309 0.675 RESID 154 (Q): CA 59.716 59.716 57.957 1.759 RESID 154 (Q): CB 28.261 28.261 28.587 -0.327 RESID 154 (Q): H 8.947 8.947 7.981 0.966 RESID 155 (A): N 120.688 120.688 121.783 -1.095 RESID 155 (A): HA 3.484 3.484 4.110 -0.626 RESID 155 (A): C 180.759 180.759 178.047 2.712 RESID 155 (A): CA 55.257 55.257 53.918 1.339 RESID 155 (A): CB 18.446 18.446 19.285 -0.839 RESID 155 (A): H 7.494 7.494 7.869 -0.375 N HA C CA CB H RESID 38 (K): 0.081 -0.011 1.072 1.373 1.196 0.016 RESID 39 (L): 0.555 0.272 0.320 -0.839 -1.052 0.017 RESID 40 (N): 3.325 -0.217 -1.086 1.404 2.361 1.152 RESID 41 (K): -4.296 -0.040 0.351 0.769 0.420 -0.152 RESID 42 (K): -0.533 -0.013 1.060 1.064 1.309 -0.646 RESID 43 (V): 3.250 -0.598 -0.413 1.500 0.410 0.722 RESID 44 (L): 1.614 -0.142 0.599 0.514 0.202 0.139 RESID 45 (K): 0.434 -0.112 -0.324 1.023 1.018 -0.435 RESID 46 (T): -0.574 0.211 -0.535 1.773 -0.181 -0.401 RESID 47 (V): -0.040 -0.282 0.971 2.397 0.291 0.628 RESID 48 (K): -1.502 -0.087 ----- 0.306 0.538 -0.461 RESID 49 (K): 2.982 -0.069 0.267 1.071 1.455 -0.452 RESID 50 (A): -0.164 -0.284 0.858 0.563 1.954 0.437 RESID 51 (S): 4.298 0.588 2.693 0.946 0.095 0.680 RESID 52 (K): 6.126 -0.171 0.388 1.977 -0.482 0.127 RESID 53 (A): -1.451 -0.061 -0.977 1.021 -0.108 -0.449 RESID 54 (K): -3.307 0.095 2.443 0.346 -2.092 -0.022 RESID 55 (N): 1.328 0.211 -1.045 -1.493 -0.399 0.251 RESID 56 (V): -4.031 0.641 1.067 0.700 2.590 -0.039 RESID 57 (K): -1.794 -0.038 0.370 -0.018 -0.177 0.297 RESID 58 (R): -0.547 0.352 -0.501 1.512 2.620 0.229 RESID 59 (G): 0.102 ----- -1.070 0.520 ----- -0.518 RESID 60 (V): -3.134 0.485 -0.800 2.103 0.394 -0.254 RESID 61 (K): -1.269 -0.092 1.988 0.546 0.342 -0.327 RESID 62 (E): -1.155 -0.134 0.966 0.049 1.096 0.057 RESID 63 (V): -0.731 -0.410 -0.974 0.602 -0.402 0.242 RESID 64 (V): -0.400 -0.223 0.109 1.392 -0.007 0.532 RESID 65 (K): -1.540 -0.132 0.160 0.312 0.463 -0.615 RESID 66 (A): -1.039 -0.080 0.382 0.700 0.994 -0.524 RESID 67 (L): 3.423 -0.240 2.776 1.046 0.676 0.654 RESID 68 (R): -3.449 -0.369 0.661 1.183 -0.603 0.154 RESID 69 (K): 0.754 -0.016 0.033 0.110 0.405 -0.618 RESID 70 (G): 1.094 ----- 1.424 0.868 ----- -0.087 RESID 71 (E): -2.026 -0.167 0.171 2.821 1.500 -0.836 RESID 72 (K): -3.446 0.390 -0.221 -0.224 1.265 0.532 RESID 73 (G): -2.739 ----- -1.205 0.922 ----- -1.676 RESID 74 (L): 3.368 -0.140 -0.168 -0.051 1.140 0.745 RESID 75 (V): 3.916 0.844 -1.495 0.908 2.537 -0.294 RESID 76 (V): -0.863 -0.121 -1.618 -0.552 2.232 -0.184 RESID 77 (I): -1.310 -0.737 0.052 2.212 -0.958 -0.303 RESID 78 (A): 1.183 -0.514 -1.236 1.473 0.456 0.207 RESID 79 (G): -7.492 ----- -1.095 -1.063 ----- 0.695 RESID 80 (D): -1.022 0.168 0.889 -1.191 -2.629 0.043 RESID 81 (I): -2.604 -0.316 0.295 -0.905 -1.483 -0.665 RESID 82 (S): -3.009 -0.140 4.523 -0.457 0.383 -0.526 RESID 83 (P): ----- -0.312 ----- -0.479 -1.510 ----- RESID 84 (A): 1.965 -0.262 0.055 0.922 0.310 -0.228 RESID 85 (D): -5.169 -0.218 -0.311 0.445 0.123 -0.507 RESID 86 (V): -4.885 0.190 0.362 -0.323 0.424 0.151 RESID 87 (I): -10.440 0.540 1.822 -1.326 3.101 -0.500 RESID 88 (S): 2.536 0.056 ----- 3.179 -1.943 -0.210 RESID 89 (H): 0.356 -0.109 0.178 -0.905 1.233 0.580 RESID 90 (I): 1.643 1.073 ----- -3.514 7.447 -0.169 RESID 91 (P): ----- -1.261 -1.931 0.884 0.482 ----- RESID 92 (V): -3.977 -0.175 0.219 0.204 -0.212 -1.029 RESID 93 (L): 1.639 0.090 2.083 0.062 2.470 -0.739 RESID 94 (C): -1.435 -0.289 1.688 2.214 -0.851 0.373 RESID 95 (E): 1.123 -0.619 3.341 1.257 -0.420 0.273 RESID 96 (D): 1.841 -0.281 0.231 1.376 -0.295 0.382 RESID 97 (H): 0.338 -0.255 -0.572 1.453 -2.503 -0.382 RESID 98 (S): -0.598 -0.065 0.789 0.165 -0.314 -0.327 RESID 99 (V): 2.068 -0.393 -0.071 -0.047 0.051 0.253 RESID 100 (P): ----- -0.433 -2.002 0.270 2.450 ----- RESID 101 (Y): -9.648 1.133 -3.033 -2.083 1.303 -1.878 RESID 102 (I): -15.004 0.321 -1.359 -3.311 1.311 -0.764 RESID 103 (F): -2.125 0.709 2.371 1.579 -0.723 -0.003 RESID 104 (I): -1.459 -1.538 1.503 -0.169 -1.929 -0.325 RESID 105 (P): ----- -0.877 1.485 1.710 5.266 ----- RESID 106 (S): -5.719 -0.384 0.348 2.212 -0.874 -0.253 RESID 107 (K): -8.004 0.305 ----- -1.970 -1.577 -0.503 RESID 108 (Q): 6.725 -0.034 ----- -0.249 0.210 -0.128 RESID 109 (D): 0.083 -0.080 0.245 ----- ----- 0.238 RESID 110 (L): 0.369 -0.139 -0.575 -1.139 -0.584 -0.366 RESID 111 (G): -0.735 ----- -0.257 0.770 ----- -0.501 RESID 112 (A): -1.453 -0.025 0.811 -0.641 0.391 -0.047 RESID 113 (A): 2.771 -0.149 -1.657 0.561 -0.164 -0.171 RESID 114 (G): -2.702 ----- ----- -0.694 ----- -0.286 RESID 115 (A): ----- -0.496 -0.163 1.203 0.196 ----- RESID 116 (T): 0.354 0.794 ----- -7.550 -4.062 -0.429 RESID 119 (P): ----- -0.437 ----- ----- 0.018 ----- RESID 120 (T): 6.910 ----- 1.586 ----- -0.723 -0.347 RESID 121 (S): -0.779 -0.336 -0.512 0.749 0.186 -1.263 RESID 122 (V): -2.528 0.338 -1.420 -0.461 -0.098 -0.310 RESID 123 (V): -7.021 0.337 0.262 -1.472 0.373 0.208 RESID 124 (F): -6.748 0.297 0.047 -2.659 1.196 -0.102 RESID 125 (I): 0.420 -0.122 -1.531 2.104 1.644 0.157 RESID 126 (V): 6.103 -0.273 0.187 0.532 -0.884 -0.598 RESID 127 (P): ----- -0.733 0.757 1.069 -0.660 ----- RESID 128 (G): -1.018 ----- ----- -0.341 ----- -0.405 RESID 129 (S): 1.304 -0.187 6.248 1.460 ----- 0.272 RESID 130 (N): 1.340 -0.539 2.476 1.587 4.166 -0.598 RESID 131 (K): 0.576 -0.162 -0.848 1.007 -2.889 0.296 RESID 132 (K): -2.067 ----- -2.040 0.599 -1.201 -0.524 RESID 133 (K): ----- 0.150 -0.594 -1.430 0.777 ----- RESID 134 (D): 3.260 -0.270 0.496 1.417 -0.241 0.646 RESID 135 (G): -0.141 ----- 0.143 1.442 ----- 0.321 RESID 136 (K): 1.530 -0.249 -1.265 1.308 0.779 -0.438 RESID 137 (N): -1.194 -0.116 1.762 1.199 1.527 0.087 RESID 138 (K): 6.178 0.304 ----- -0.520 2.207 0.666 RESID 139 (E): 2.239 ----- ----- -2.416 0.734 -0.165 RESID 141 (E): 2.249 0.195 ----- 4.675 2.738 -0.158 RESID 142 (Y): -5.392 1.026 -2.020 -3.963 1.206 -1.255 RESID 143 (K): 4.445 0.216 -0.884 -0.275 0.079 -1.162 RESID 144 (E): -0.137 0.123 0.476 0.694 -0.270 0.476 RESID 145 (S): -0.208 0.244 -0.006 0.412 0.082 -0.131 RESID 146 (F): 0.172 -0.061 -1.072 2.442 1.313 -0.000 RESID 147 (N): 0.526 0.110 0.929 -0.602 -0.415 0.087 RESID 148 (E): -0.555 0.042 0.770 -0.045 0.251 0.042 RESID 149 (V): 1.508 -0.025 -0.452 0.697 -0.749 0.101 RESID 150 (V): -1.016 -0.206 -0.413 1.981 1.108 0.132 RESID 151 (K): -0.565 0.168 0.707 0.345 0.617 -0.090 RESID 152 (E): 1.209 0.015 0.496 0.772 0.521 -0.444 RESID 153 (V): 0.703 -0.204 -0.474 2.372 1.379 0.830 RESID 154 (Q): -0.719 -0.058 0.675 1.759 -0.327 0.966 RESID 155 (A): -1.095 -0.626 2.712 1.339 -0.839 -0.375 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 108 Average Difference: 0.525 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 121 Average Difference: 0.028 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.509 ppm Count: 103 Average Difference: -0.192 +/- 1.504 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 113 Average Difference: -0.421 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 1.608 ppm Count: 106 Average Difference: -0.404 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 108 Average Difference: 0.126 +/- 0.532 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.266 1.670 RESID 37 (K): HA 4.053 4.053 4.130 -0.077 RESID 37 (K): C 172.929 172.929 178.000 -5.071 RESID 37 (K): CA 60.975 60.975 58.642 2.333 RESID 37 (K): CB 32.607 32.607 32.404 0.203 RESID 37 (K): H 7.564 7.564 8.397 -0.833 RESID 38 (K): N 118.300 118.300 118.781 -0.481 RESID 38 (K): HA 4.045 4.045 4.010 0.035 RESID 38 (K): C 179.361 179.361 178.353 1.008 RESID 38 (K): CA 59.930 59.930 58.940 0.990 RESID 38 (K): CB 32.885 32.885 31.704 1.181 RESID 38 (K): H 8.234 8.234 8.268 -0.034 RESID 39 (L): N 122.081 122.081 121.081 1.000 RESID 39 (L): HA 4.135 4.135 3.885 0.250 RESID 39 (L): C 178.433 178.433 178.226 0.207 RESID 39 (L): CA 57.726 57.726 58.204 -0.478 RESID 39 (L): CB 40.588 40.588 41.692 -1.104 RESID 39 (L): H 7.856 7.856 7.531 0.325 RESID 40 (N): N 118.758 118.758 116.750 2.008 RESID 40 (N): HA 3.994 3.994 4.183 -0.189 RESID 40 (N): C 176.246 176.246 177.261 -1.015 RESID 40 (N): CA 57.843 57.843 56.556 1.288 RESID 40 (N): CB 40.430 40.430 38.246 2.184 RESID 40 (N): H 9.241 9.241 7.598 1.643 RESID 41 (K): N 115.665 115.665 120.062 -4.397 RESID 41 (K): HA 3.929 3.929 3.862 0.067 RESID 41 (K): C 179.318 179.318 178.999 0.319 RESID 41 (K): CA 60.130 60.130 59.830 0.300 RESID 41 (K): CB 32.580 32.580 32.246 0.334 RESID 41 (K): H 7.239 7.239 7.769 -0.530 RESID 42 (K): N 119.038 119.038 119.722 -0.684 RESID 42 (K): HA 4.037 4.037 3.890 0.147 RESID 42 (K): C 180.428 180.428 178.918 1.510 RESID 42 (K): CA 60.178 60.178 60.081 0.097 RESID 42 (K): CB 33.670 33.670 32.291 1.379 RESID 42 (K): H 7.358 7.358 7.912 -0.554 RESID 43 (V): N 122.489 122.489 119.911 2.578 RESID 43 (V): HA 3.263 3.263 3.776 -0.513 RESID 43 (V): C 177.823 177.823 178.303 -0.480 RESID 43 (V): CA 67.836 67.836 66.782 1.054 RESID 43 (V): CB 31.523 31.523 31.442 0.081 RESID 43 (V): H 9.167 9.167 8.018 1.149 RESID 44 (L): N 119.740 119.740 119.711 0.029 RESID 44 (L): HA 3.964 3.964 3.778 0.186 RESID 44 (L): C 179.700 179.700 179.248 0.452 RESID 44 (L): CA 58.742 58.742 58.367 0.375 RESID 44 (L): CB 41.239 41.239 40.873 0.366 RESID 44 (L): H 8.437 8.437 8.302 0.135 RESID 45 (K): N 119.832 119.832 118.121 1.711 RESID 45 (K): HA 4.013 4.013 4.002 0.011 RESID 45 (K): C 178.847 178.847 179.563 -0.716 RESID 45 (K): CA 60.146 60.146 59.267 0.879 RESID 45 (K): CB 32.583 32.583 31.859 0.724 RESID 45 (K): H 7.857 7.857 8.240 -0.383 RESID 46 (T): N 116.695 116.695 116.970 -0.275 RESID 46 (T): HA 4.327 4.327 4.149 0.178 RESID 46 (T): C 176.211 176.211 176.379 -0.168 RESID 46 (T): CA 68.237 68.237 67.211 1.026 RESID 46 (T): CB 68.312 68.312 68.635 -0.323 RESID 46 (T): H 7.796 7.796 8.087 -0.291 RESID 47 (V): N 122.013 122.013 122.274 -0.261 RESID 47 (V): HA 3.235 3.235 3.568 -0.333 RESID 47 (V): C 177.909 177.909 177.234 0.675 RESID 47 (V): CA 67.838 67.838 65.850 1.988 RESID 47 (V): CB 31.706 31.706 31.671 0.035 RESID 47 (V): H 8.762 8.762 8.153 0.609 RESID 48 (K): N 118.035 118.035 118.919 -0.884 RESID 48 (K): HA 3.828 3.828 4.007 -0.179 RESID 48 (K): CA 59.960 59.960 59.212 0.748 RESID 48 (K): CB 32.837 32.837 32.223 0.614 RESID 48 (K): H 7.492 7.492 8.327 -0.835 RESID 49 (K): N 120.565 120.565 117.517 3.048 RESID 49 (K): HA 3.952 3.952 4.120 -0.168 RESID 49 (K): C 179.608 179.608 178.993 0.615 RESID 49 (K): CA 59.950 59.950 58.591 1.359 RESID 49 (K): CB 33.723 33.723 32.712 1.011 RESID 49 (K): H 7.498 7.498 7.775 -0.277 RESID 50 (A): N 122.192 122.192 120.909 1.283 RESID 50 (A): HA 3.467 3.467 3.953 -0.486 RESID 50 (A): C 179.970 179.970 179.300 0.670 RESID 50 (A): CA 54.950 54.950 54.004 0.946 RESID 50 (A): CB 19.270 19.270 17.527 1.743 RESID 50 (A): H 8.529 8.529 7.899 0.630 RESID 51 (S): N 116.624 116.624 114.077 2.547 RESID 51 (S): HA 4.696 4.696 4.101 0.595 RESID 51 (S): C 178.705 178.705 176.244 2.461 RESID 51 (S): CA 62.206 62.206 61.458 0.748 RESID 51 (S): CB 62.918 62.918 63.018 -0.100 RESID 51 (S): H 8.542 8.542 8.041 0.501 RESID 52 (K): N 124.866 124.866 120.364 4.502 RESID 52 (K): HA 4.051 4.051 4.193 -0.142 RESID 52 (K): C 177.563 177.563 177.268 0.295 RESID 52 (K): CA 59.290 59.290 57.505 1.785 RESID 52 (K): CB 32.104 32.104 32.774 -0.670 RESID 52 (K): H 7.553 7.553 7.364 0.189 RESID 53 (A): N 118.801 118.801 120.349 -1.548 RESID 53 (A): HA 4.280 4.280 4.236 0.044 RESID 53 (A): C 175.253 175.253 176.407 -1.154 RESID 53 (A): CA 52.222 52.222 51.661 0.561 RESID 53 (A): CB 19.566 19.566 19.433 0.133 RESID 53 (A): H 7.092 7.092 7.578 -0.486 RESID 54 (K): N 112.119 112.119 115.341 -3.222 RESID 54 (K): HA 4.027 4.027 3.905 0.122 RESID 54 (K): C 177.191 177.191 175.258 1.933 RESID 54 (K): CA 57.435 57.435 57.008 0.427 RESID 54 (K): CB 28.420 28.420 30.300 -1.880 RESID 54 (K): H 7.644 7.644 7.725 -0.081 RESID 55 (N): N 116.236 116.236 115.876 0.360 RESID 55 (N): HA 5.090 5.090 4.721 0.369 RESID 55 (N): C 173.176 173.176 174.862 -1.686 RESID 55 (N): CA 51.617 51.617 54.340 -2.723 RESID 55 (N): CB 40.642 40.642 40.039 0.603 RESID 55 (N): H 8.099 8.099 7.840 0.259 RESID 56 (V): N 115.268 115.268 120.064 -4.796 RESID 56 (V): HA 4.864 4.864 4.103 0.761 RESID 56 (V): C 175.526 175.526 175.087 0.439 RESID 56 (V): CA 61.314 61.314 62.215 -0.901 RESID 56 (V): CB 35.532 35.532 32.488 3.044 RESID 56 (V): H 7.621 7.621 7.865 -0.244 RESID 57 (K): N 126.903 126.903 130.152 -3.249 RESID 57 (K): HA 4.682 4.682 4.668 0.014 RESID 57 (K): C 175.564 175.564 175.538 0.026 RESID 57 (K): CA 54.694 54.694 54.107 0.587 RESID 57 (K): CB 33.975 33.975 33.907 0.068 RESID 57 (K): H 9.006 9.006 8.562 0.444 RESID 58 (R): N 122.053 122.053 123.314 -1.261 RESID 58 (R): HA 4.850 4.850 4.562 0.288 RESID 58 (R): C 176.136 176.136 176.620 -0.484 RESID 58 (R): CA 56.100 56.100 55.044 1.056 RESID 58 (R): CB 33.752 33.752 31.550 2.202 RESID 58 (R): H 8.994 8.994 8.877 0.117 RESID 59 (G): N 110.836 110.836 108.695 2.141 RESID 59 (G): C 173.053 173.053 174.027 -0.974 RESID 59 (G): CA 45.028 45.028 44.371 0.657 RESID 59 (G): H 8.205 8.205 8.162 0.043 RESID 60 (V): N 119.573 119.573 121.502 -1.929 RESID 60 (V): HA 4.117 4.117 3.846 0.271 RESID 60 (V): C 176.366 176.366 177.211 -0.845 RESID 60 (V): CA 67.542 67.542 64.927 2.615 RESID 60 (V): CB 32.147 32.147 32.030 0.117 RESID 60 (V): H 8.219 8.219 8.410 -0.191 RESID 61 (K): N 117.987 117.987 118.939 -0.952 RESID 61 (K): HA 3.896 3.896 4.106 -0.210 RESID 61 (K): C 180.230 180.230 178.656 1.574 RESID 61 (K): CA 60.492 60.492 59.578 0.914 RESID 61 (K): CB 32.356 32.356 31.980 0.376 RESID 61 (K): H 8.112 8.112 8.390 -0.278 RESID 62 (E): N 117.610 117.610 119.307 -1.697 RESID 62 (E): HA 3.937 3.937 4.111 -0.174 RESID 62 (E): C 180.103 180.103 178.975 1.128 RESID 62 (E): CA 59.119 59.119 59.369 -0.250 RESID 62 (E): CB 30.052 30.052 29.180 0.872 RESID 62 (E): H 8.493 8.493 8.227 0.266 RESID 63 (V): N 120.585 120.585 117.739 2.846 RESID 63 (V): HA 3.478 3.478 4.074 -0.596 RESID 63 (V): C 176.970 176.970 178.199 -1.229 RESID 63 (V): CA 68.197 68.197 66.645 1.552 RESID 63 (V): CB 31.632 31.632 31.396 0.236 RESID 63 (V): H 8.241 8.241 8.338 -0.097 RESID 64 (V): N 118.622 118.622 120.748 -2.126 RESID 64 (V): HA 3.333 3.333 3.778 -0.445 RESID 64 (V): C 177.709 177.709 177.772 -0.063 RESID 64 (V): CA 67.751 67.751 66.304 1.447 RESID 64 (V): CB 31.553 31.553 31.854 -0.301 RESID 64 (V): H 8.510 8.510 8.113 0.397 RESID 65 (K): N 118.138 118.138 119.351 -1.213 RESID 65 (K): HA 3.855 3.855 4.037 -0.182 RESID 65 (K): C 178.693 178.693 178.735 -0.042 RESID 65 (K): CA 59.986 59.986 59.011 0.975 RESID 65 (K): CB 32.800 32.800 31.902 0.898 RESID 65 (K): H 7.533 7.533 7.963 -0.430 RESID 66 (A): N 120.585 120.585 120.926 -0.341 RESID 66 (A): HA 4.049 4.049 4.350 -0.301 RESID 66 (A): C 179.745 179.745 178.925 0.820 RESID 66 (A): CA 55.288 55.288 54.442 0.846 RESID 66 (A): CB 19.207 19.207 18.254 0.953 RESID 66 (A): H 7.489 7.489 8.044 -0.555 RESID 67 (L): N 119.402 119.402 115.917 3.485 RESID 67 (L): HA 3.976 3.976 4.224 -0.248 RESID 67 (L): C 180.917 180.917 178.472 2.445 RESID 67 (L): CA 58.115 58.115 56.806 1.310 RESID 67 (L): CB 42.554 42.554 41.988 0.566 RESID 67 (L): H 8.332 8.332 7.535 0.797 RESID 68 (R): N 116.408 116.408 120.382 -3.974 RESID 68 (R): HA 3.787 3.787 4.157 -0.370 RESID 68 (R): C 178.472 178.472 177.915 0.557 RESID 68 (R): CA 59.581 59.581 58.508 1.073 RESID 68 (R): CB 29.946 29.946 30.431 -0.485 RESID 68 (R): H 8.147 8.147 7.784 0.363 RESID 69 (K): N 117.866 117.866 117.655 0.211 RESID 69 (K): HA 4.232 4.232 4.267 -0.035 RESID 69 (K): C 177.005 177.005 177.309 -0.304 RESID 69 (K): CA 56.788 56.788 55.985 0.803 RESID 69 (K): CB 33.008 33.008 32.198 0.810 RESID 69 (K): H 7.606 7.606 8.229 -0.623 RESID 70 (G): N 106.799 106.799 106.130 0.669 RESID 70 (G): C 175.547 175.547 174.069 1.478 RESID 70 (G): CA 45.969 45.969 45.230 0.739 RESID 70 (G): H 7.678 7.678 8.034 -0.356 RESID 71 (E): N 119.492 119.492 121.085 -1.593 RESID 71 (E): HA 4.199 4.199 4.336 -0.137 RESID 71 (E): C 175.625 175.625 175.145 0.480 RESID 71 (E): CA 57.696 57.696 55.032 2.664 RESID 71 (E): CB 29.620 29.620 27.989 1.631 RESID 71 (E): H 7.686 7.686 8.363 -0.677 RESID 72 (K): N 118.433 118.433 122.423 -3.990 RESID 72 (K): HA 4.863 4.863 4.399 0.464 RESID 72 (K): C 175.983 175.983 176.165 -0.182 RESID 72 (K): CA 54.299 54.299 54.219 0.080 RESID 72 (K): CB 35.140 35.140 33.982 1.158 RESID 72 (K): H 8.202 8.202 7.583 0.619 RESID 73 (G): N 104.719 104.719 107.359 -2.640 RESID 73 (G): C 172.071 172.071 173.292 -1.221 RESID 73 (G): CA 46.798 46.798 45.755 1.043 RESID 73 (G): H 7.214 7.214 8.817 -1.603 RESID 74 (L): N 125.471 125.471 121.521 3.950 RESID 74 (L): HA 4.992 4.992 5.177 -0.185 RESID 74 (L): C 174.651 174.651 174.660 -0.009 RESID 74 (L): CA 54.686 54.686 55.016 -0.329 RESID 74 (L): CB 47.360 47.360 46.411 0.949 RESID 74 (L): H 8.930 8.930 8.167 0.763 RESID 75 (V): N 130.975 130.975 128.419 2.556 RESID 75 (V): HA 4.649 4.649 3.984 0.665 RESID 75 (V): C 173.868 173.868 175.305 -1.437 RESID 75 (V): CA 62.513 62.513 61.966 0.547 RESID 75 (V): CB 32.856 32.856 31.045 1.811 RESID 75 (V): H 8.549 8.549 8.851 -0.302 RESID 76 (V): N 127.452 127.452 129.455 -2.003 RESID 76 (V): HA 4.645 4.645 4.572 0.073 RESID 76 (V): C 173.931 173.931 175.424 -1.493 RESID 76 (V): CA 61.015 61.015 61.393 -0.378 RESID 76 (V): CB 33.844 33.844 31.015 2.829 RESID 76 (V): H 8.754 8.754 8.419 0.335 RESID 77 (I): N 126.301 126.301 127.865 -1.564 RESID 77 (I): HA 4.455 4.455 5.220 -0.765 RESID 77 (I): C 174.965 174.965 174.810 0.155 RESID 77 (I): CA 59.842 59.842 57.897 1.945 RESID 77 (I): CB 40.257 40.257 41.418 -1.161 RESID 77 (I): H 8.530 8.530 9.006 -0.476 RESID 78 (A): N 128.716 128.716 127.988 0.728 RESID 78 (A): HA 4.469 4.469 5.069 -0.600 RESID 78 (A): C 177.979 177.979 179.064 -1.085 RESID 78 (A): CA 52.398 52.398 50.228 2.170 RESID 78 (A): CB 19.600 19.600 19.535 0.065 RESID 78 (A): H 8.538 8.538 8.400 0.138 RESID 79 (G): N 104.343 104.343 112.849 -8.506 RESID 79 (G): C 173.472 173.472 175.267 -1.795 RESID 79 (G): CA 46.239 46.239 47.096 -0.857 RESID 79 (G): H 9.090 9.090 9.104 -0.014 RESID 80 (D): N 118.154 118.154 119.577 -1.423 RESID 80 (D): HA 4.855 4.855 4.584 0.271 RESID 80 (D): C 176.500 176.500 175.821 0.679 RESID 80 (D): CA 52.804 52.804 56.118 -3.314 RESID 80 (D): CB 39.410 39.410 41.461 -2.051 RESID 80 (D): H 8.603 8.603 8.419 0.184 RESID 81 (I): N 118.477 118.477 120.381 -1.904 RESID 81 (I): HA 4.073 4.073 4.360 -0.287 RESID 81 (I): C 173.822 173.822 173.726 0.096 RESID 81 (I): CA 59.882 59.882 60.837 -0.955 RESID 81 (I): CB 39.136 39.136 40.024 -0.888 RESID 81 (I): H 6.846 6.846 7.746 -0.900 RESID 82 (S): N 117.552 117.552 121.680 -4.128 RESID 82 (S): HA 4.628 4.628 4.819 -0.191 RESID 82 (S): C 176.920 176.920 173.038 3.882 RESID 82 (S): CA 55.444 55.444 55.176 0.268 RESID 82 (S): CB 65.268 65.268 64.366 0.902 RESID 82 (S): H 7.774 7.774 8.295 -0.521 RESID 83 (P): HA 4.259 4.259 4.512 -0.253 RESID 83 (P): CA 62.312 62.312 62.566 -0.253 RESID 83 (P): CB 30.564 30.564 32.266 -1.702 RESID 84 (A): N 122.207 122.207 120.227 1.980 RESID 84 (A): HA 3.978 3.978 4.194 -0.216 RESID 84 (A): C 178.699 178.699 177.943 0.756 RESID 84 (A): CA 54.704 54.704 53.555 1.149 RESID 84 (A): CB 19.393 19.393 18.289 1.104 RESID 84 (A): H 8.091 8.091 8.383 -0.292 RESID 85 (D): N 113.440 113.440 118.834 -5.394 RESID 85 (D): HA 4.338 4.338 4.380 -0.042 RESID 85 (D): C 177.723 177.723 178.136 -0.413 RESID 85 (D): CA 56.203 56.203 56.975 -0.772 RESID 85 (D): CB 40.562 40.562 41.059 -0.497 RESID 85 (D): H 8.148 8.148 8.011 0.137 RESID 86 (V): N 116.604 116.604 119.846 -3.242 RESID 86 (V): HA 3.925 3.925 3.723 0.202 RESID 86 (V): C 176.966 176.966 176.641 0.325 RESID 86 (V): CA 65.241 65.241 65.566 -0.325 RESID 86 (V): CB 32.467 32.467 31.795 0.672 RESID 86 (V): H 7.538 7.538 7.849 -0.311 RESID 87 (I): N 108.211 108.211 115.393 -7.182 RESID 87 (I): HA 4.565 4.565 3.958 0.607 RESID 87 (I): C 178.116 178.116 176.523 1.593 RESID 87 (I): CA 60.165 60.165 63.266 -3.101 RESID 87 (I): CB 41.048 41.048 37.590 3.458 RESID 87 (I): H 7.283 7.283 7.606 -0.323 RESID 88 (S): N 116.088 116.088 115.127 0.961 RESID 88 (S): HA 4.538 4.538 4.434 0.104 RESID 88 (S): CA 61.852 61.852 59.655 2.197 RESID 88 (S): CB 62.604 62.604 64.213 -1.609 RESID 88 (S): H 7.845 7.845 7.779 0.066 RESID 89 (H): N 121.004 121.004 119.560 1.444 RESID 89 (H): HA 4.590 4.590 4.681 -0.091 RESID 89 (H): C 176.530 176.530 176.955 -0.425 RESID 89 (H): CA 56.554 56.554 57.770 -1.216 RESID 89 (H): CB 33.261 33.261 31.747 1.514 RESID 89 (H): H 8.450 8.450 8.042 0.408 RESID 90 (I): N 123.909 123.909 122.253 1.656 RESID 90 (I): HA 4.583 4.583 3.587 0.996 RESID 90 (I): CA 62.230 62.230 67.608 -5.378 RESID 90 (I): CB 42.418 42.418 35.690 6.728 RESID 90 (I): H 8.142 8.142 8.435 -0.293 RESID 91 (P): HA 2.974 2.974 4.259 -1.285 RESID 91 (P): C 177.132 177.132 178.522 -1.390 RESID 91 (P): CA 66.917 66.917 65.911 1.006 RESID 91 (P): CB 31.519 31.519 30.991 0.528 RESID 92 (V): N 114.761 114.761 119.379 -4.618 RESID 92 (V): HA 3.570 3.570 3.765 -0.195 RESID 92 (V): C 177.995 177.995 178.098 -0.103 RESID 92 (V): CA 66.358 66.358 65.671 0.687 RESID 92 (V): CB 31.694 31.694 31.303 0.391 RESID 92 (V): H 6.505 6.505 7.468 -0.963 RESID 93 (L): N 120.572 120.572 119.049 1.523 RESID 93 (L): HA 4.200 4.200 4.159 0.041 RESID 93 (L): C 180.452 180.452 178.696 1.756 RESID 93 (L): CA 57.938 57.938 58.286 -0.348 RESID 93 (L): CB 43.394 43.394 41.038 2.356 RESID 93 (L): H 7.432 7.432 8.263 -0.831 RESID 94 (C): N 117.330 117.330 118.389 -1.059 RESID 94 (C): HA 3.827 3.827 4.179 -0.352 RESID 94 (C): C 177.986 177.986 176.861 1.125 RESID 94 (C): CA 65.483 65.483 63.303 2.179 RESID 94 (C): CB 26.552 26.552 27.773 -1.221 RESID 94 (C): H 8.423 8.423 8.106 0.317 RESID 95 (E): N 120.766 120.766 119.610 1.156 RESID 95 (E): HA 3.512 3.512 4.179 -0.667 RESID 95 (E): C 180.736 180.736 177.484 3.252 RESID 95 (E): CA 59.909 59.909 58.265 1.644 RESID 95 (E): CB 29.108 29.108 29.266 -0.158 RESID 95 (E): H 8.237 8.237 7.917 0.320 RESID 96 (D): N 120.591 120.591 118.117 2.474 RESID 96 (D): HA 4.311 4.311 4.473 -0.162 RESID 96 (D): C 178.004 178.004 177.337 0.667 RESID 96 (D): CA 57.549 57.549 55.865 1.684 RESID 96 (D): CB 41.083 41.083 41.209 -0.126 RESID 96 (D): H 8.345 8.345 7.855 0.490 RESID 97 (H): N 115.844 115.844 115.076 0.768 RESID 97 (H): HA 4.575 4.575 4.796 -0.221 RESID 97 (H): C 173.728 173.728 174.381 -0.653 RESID 97 (H): CA 57.418 57.418 55.859 1.558 RESID 97 (H): CB 30.067 30.067 32.742 -2.675 RESID 97 (H): H 7.663 7.663 7.875 -0.212 RESID 98 (S): N 114.813 114.813 114.346 0.467 RESID 98 (S): HA 4.097 4.097 4.163 -0.066 RESID 98 (S): C 173.789 173.789 173.729 0.060 RESID 98 (S): CA 59.255 59.255 58.745 0.510 RESID 98 (S): CB 61.602 61.602 61.761 -0.159 RESID 98 (S): H 7.861 7.861 8.149 -0.288 RESID 99 (V): N 123.227 123.227 122.208 1.019 RESID 99 (V): HA 4.157 4.157 4.357 -0.200 RESID 99 (V): C 174.345 174.345 174.784 -0.439 RESID 99 (V): CA 58.923 58.923 60.312 -1.389 RESID 99 (V): CB 35.133 35.133 33.124 2.009 RESID 99 (V): H 8.603 8.603 7.629 0.974 RESID 100 (P): HA 4.260 4.260 4.460 -0.200 RESID 100 (P): C 173.335 173.335 175.193 -1.858 RESID 100 (P): CA 63.165 63.165 63.014 0.151 RESID 100 (P): CB 32.083 32.083 29.695 2.388 RESID 101 (Y): N 114.840 114.840 124.410 -9.570 RESID 101 (Y): HA 5.900 5.900 4.776 1.124 RESID 101 (Y): C 170.503 170.503 173.565 -3.062 RESID 101 (Y): CA 53.986 53.986 56.562 -2.576 RESID 101 (Y): CB 41.998 41.998 40.850 1.148 RESID 101 (Y): H 6.219 6.219 8.013 -1.794 RESID 102 (I): N 112.118 112.118 127.843 -15.725 RESID 102 (I): HA 4.488 4.488 4.189 0.299 RESID 102 (I): C 171.963 171.963 173.233 -1.270 RESID 102 (I): CA 55.343 55.343 58.824 -3.481 RESID 102 (I): CB 43.317 43.317 41.768 1.549 RESID 102 (I): H 7.954 7.954 8.792 -0.838 RESID 103 (F): N 122.272 122.272 124.380 -2.108 RESID 103 (F): HA 5.945 5.945 5.711 0.234 RESID 103 (F): C 176.374 176.374 173.472 2.902 RESID 103 (F): CA 56.520 56.520 54.453 2.067 RESID 103 (F): CB 40.518 40.518 42.543 -2.025 RESID 103 (F): H 8.087 8.087 7.930 0.157 RESID 104 (I): N 114.672 114.672 116.006 -1.334 RESID 104 (I): HA 2.991 2.991 4.465 -1.474 RESID 104 (I): C 175.387 175.387 173.413 1.974 RESID 104 (I): CA 57.903 57.903 57.380 0.523 RESID 104 (I): CB 38.207 38.207 40.805 -2.598 RESID 104 (I): H 8.847 8.847 8.957 -0.110 RESID 105 (P): HA 3.918 3.918 4.670 -0.752 RESID 105 (P): C 177.442 177.442 175.662 1.780 RESID 105 (P): CA 64.823 64.823 63.167 1.656 RESID 105 (P): CB 35.906 35.906 29.953 5.953 RESID 106 (S): N 113.113 113.113 116.029 -2.916 RESID 106 (S): HA 4.261 4.261 4.684 -0.423 RESID 106 (S): C 175.111 175.111 173.962 1.149 RESID 106 (S): CA 60.111 60.111 58.134 1.977 RESID 106 (S): CB 63.687 63.687 65.927 -2.240 RESID 106 (S): H 7.904 7.904 8.256 -0.352 RESID 107 (K): N 119.830 119.830 125.601 -5.771 RESID 107 (K): HA 4.187 4.187 3.958 0.229 RESID 107 (K): CA 58.783 58.783 60.371 -1.588 RESID 107 (K): CB 30.951 30.951 32.498 -1.547 RESID 107 (K): H 8.314 8.314 8.849 -0.535 RESID 108 (Q): N 123.860 123.860 118.393 5.467 RESID 108 (Q): HA 4.001 4.001 4.080 -0.079 RESID 108 (Q): CA 58.831 58.831 59.497 -0.666 RESID 108 (Q): CB 28.451 28.451 28.157 0.294 RESID 108 (Q): H 8.510 8.510 8.760 -0.250 RESID 109 (D): N 121.145 121.145 119.817 1.328 RESID 109 (D): HA 4.389 4.389 4.350 0.039 RESID 109 (D): C 178.552 178.552 178.594 -0.042 RESID 109 (D): H 7.966 7.966 8.331 -0.365 RESID 110 (L): N 121.098 121.098 120.850 0.248 RESID 110 (L): HA 3.955 3.955 4.029 -0.074 RESID 110 (L): C 178.953 178.953 178.707 0.246 RESID 110 (L): CA 56.538 56.538 58.189 -1.651 RESID 110 (L): CB 40.845 40.845 41.856 -1.011 RESID 110 (L): H 7.932 7.932 8.103 -0.171 RESID 111 (G): N 105.659 105.659 106.248 -0.589 RESID 111 (G): C 175.510 175.510 175.581 -0.071 RESID 111 (G): CA 47.037 47.037 47.259 -0.222 RESID 111 (G): H 8.006 8.006 8.546 -0.540 RESID 112 (A): N 122.987 122.987 124.314 -1.327 RESID 112 (A): HA 4.112 4.112 4.145 -0.033 RESID 112 (A): C 179.350 179.350 179.714 -0.364 RESID 112 (A): CA 53.930 53.930 54.654 -0.724 RESID 112 (A): CB 18.727 18.727 18.284 0.443 RESID 112 (A): H 7.824 7.824 8.057 -0.233 RESID 113 (A): N 121.466 121.466 121.350 0.116 RESID 113 (A): HA 4.189 4.189 4.050 0.139 RESID 113 (A): C 177.368 177.368 179.766 -2.398 RESID 113 (A): CA 53.750 53.750 54.647 -0.897 RESID 113 (A): CB 19.231 19.231 18.687 0.544 RESID 113 (A): H 7.785 7.785 7.804 -0.019 RESID 114 (G): N 104.016 104.016 106.299 -2.283 RESID 114 (G): CA 45.256 45.256 45.594 -0.338 RESID 114 (G): H 7.742 7.742 8.103 -0.361 RESID 115 (A): HA 4.100 4.100 4.543 -0.443 RESID 115 (A): C 176.526 176.526 177.053 -0.527 RESID 115 (A): CA 53.482 53.482 51.988 1.494 RESID 115 (A): CB 19.825 19.825 19.477 0.348 RESID 116 (T): N 116.236 116.236 118.742 -2.506 RESID 116 (T): HA 4.718 4.718 4.003 0.715 RESID 116 (T): CA 57.275 57.275 65.506 -8.231 RESID 116 (T): CB 64.878 64.878 69.018 -4.140 RESID 116 (T): H 8.068 8.068 8.700 -0.632 RESID 119 (P): HA 4.072 4.072 4.597 -0.525 RESID 119 (P): CB 32.154 32.154 32.258 -0.104 RESID 120 (T): N 119.680 119.680 116.897 2.783 RESID 120 (T): C 175.333 175.333 175.143 0.190 RESID 120 (T): CB 71.769 71.769 71.705 0.064 RESID 120 (T): H 8.002 8.002 8.104 -0.102 RESID 121 (S): N 115.589 115.589 118.427 -2.838 RESID 121 (S): HA 4.325 4.325 4.247 0.078 RESID 121 (S): C 172.929 172.929 174.805 -1.876 RESID 121 (S): CA 59.722 59.722 60.355 -0.633 RESID 121 (S): CB 64.608 64.608 63.371 1.237 RESID 121 (S): H 7.335 7.335 8.749 -1.414 RESID 122 (V): N 116.044 116.044 114.171 1.873 RESID 122 (V): HA 5.200 5.200 4.499 0.701 RESID 122 (V): C 172.465 172.465 174.336 -1.871 RESID 122 (V): CA 59.819 59.819 61.153 -1.334 RESID 122 (V): CB 33.368 33.368 33.728 -0.360 RESID 122 (V): H 7.152 7.152 7.434 -0.282 RESID 123 (V): N 119.350 119.350 123.604 -4.254 RESID 123 (V): HA 5.091 5.091 4.768 0.323 RESID 123 (V): C 173.214 173.214 174.075 -0.861 RESID 123 (V): CA 59.219 59.219 60.597 -1.378 RESID 123 (V): CB 36.362 36.362 36.654 -0.292 RESID 123 (V): H 8.851 8.851 8.706 0.145 RESID 124 (F): N 122.568 122.568 124.955 -2.387 RESID 124 (F): HA 5.613 5.613 5.246 0.367 RESID 124 (F): C 174.887 174.887 175.160 -0.273 RESID 124 (F): CA 52.961 52.961 56.020 -3.058 RESID 124 (F): CB 42.788 42.788 42.530 0.258 RESID 124 (F): H 9.051 9.051 9.263 -0.212 RESID 125 (I): N 127.707 127.707 128.326 -0.619 RESID 125 (I): HA 4.264 4.264 4.332 -0.068 RESID 125 (I): C 173.870 173.870 175.228 -1.358 RESID 125 (I): CA 61.789 61.789 60.221 1.567 RESID 125 (I): CB 39.785 39.785 37.309 2.476 RESID 125 (I): H 9.477 9.477 9.429 0.048 RESID 126 (V): N 126.579 126.579 120.861 5.718 RESID 126 (V): HA 4.566 4.566 4.812 -0.246 RESID 126 (V): C 173.829 173.829 173.545 0.284 RESID 126 (V): CA 58.701 58.701 58.321 0.380 RESID 126 (V): CB 32.989 32.989 34.650 -1.661 RESID 126 (V): H 8.149 8.149 8.915 -0.766 RESID 127 (P): HA 4.035 4.035 4.616 -0.581 RESID 127 (P): C 177.766 177.766 176.447 1.319 RESID 127 (P): CA 63.684 63.684 63.005 0.679 RESID 127 (P): CB 32.178 32.178 30.951 1.227 RESID 128 (G): N 108.618 108.618 112.311 -3.693 RESID 128 (G): CA 45.787 45.787 44.867 0.920 RESID 128 (G): H 7.970 7.970 7.940 0.030 RESID 129 (S): N 113.620 113.620 118.418 -4.798 RESID 129 (S): HA 4.317 4.317 4.266 0.051 RESID 129 (S): C 180.379 180.379 176.178 4.201 RESID 129 (S): CA 58.566 58.566 59.019 -0.453 RESID 129 (S): H 7.952 7.952 8.166 -0.214 RESID 130 (N): N 120.775 120.775 126.850 -6.075 RESID 130 (N): HA 3.964 3.964 4.324 -0.360 RESID 130 (N): C 178.664 178.664 177.274 1.390 RESID 130 (N): CA 57.689 57.689 56.258 1.431 RESID 130 (N): CB 42.288 42.288 38.012 4.276 RESID 130 (N): H 8.300 8.300 8.759 -0.459 RESID 131 (K): N 119.316 119.316 120.427 -1.111 RESID 131 (K): HA 4.095 4.095 3.974 0.121 RESID 131 (K): C 178.290 178.290 178.600 -0.310 RESID 131 (K): CA 59.062 59.062 59.127 -0.065 RESID 131 (K): CB 29.745 29.745 31.785 -2.040 RESID 131 (K): H 7.896 7.896 8.664 -0.768 RESID 132 (K): N 117.523 117.523 119.426 -1.903 RESID 132 (K): C 176.927 176.927 178.694 -1.767 RESID 132 (K): CA 58.555 58.555 59.000 -0.445 RESID 132 (K): CB 30.578 30.578 31.852 -1.274 RESID 132 (K): H 7.791 7.791 8.276 -0.485 RESID 133 (K): HA 4.236 4.236 4.076 0.160 RESID 133 (K): C 176.606 176.606 177.520 -0.914 RESID 133 (K): CA 57.225 57.225 58.926 -1.701 RESID 133 (K): CB 33.151 33.151 32.292 0.859 RESID 134 (D): N 120.311 120.311 118.722 1.589 RESID 134 (D): HA 4.584 4.584 4.761 -0.177 RESID 134 (D): C 176.899 176.899 176.632 0.267 RESID 134 (D): CA 54.402 54.402 53.181 1.221 RESID 134 (D): CB 41.568 41.568 41.160 0.408 RESID 134 (D): H 8.267 8.267 8.003 0.264 RESID 135 (G): N 108.751 108.751 107.836 0.915 RESID 135 (G): C 174.683 174.683 174.818 -0.135 RESID 135 (G): CA 45.985 45.985 44.962 1.023 RESID 135 (G): H 8.235 8.235 7.888 0.347 RESID 136 (K): N 120.306 120.306 119.383 0.923 RESID 136 (K): HA 4.279 4.279 4.307 -0.028 RESID 136 (K): C 175.145 175.145 177.398 -2.253 RESID 136 (K): CA 56.875 56.875 56.951 -0.076 RESID 136 (K): CB 32.987 32.987 33.091 -0.104 RESID 136 (K): H 8.148 8.148 8.058 0.090 RESID 137 (N): N 118.958 118.958 117.433 1.525 RESID 137 (N): HA 4.707 4.707 4.831 -0.124 RESID 137 (N): C 175.849 175.849 176.590 -0.741 RESID 137 (N): CA 53.816 53.816 53.666 0.150 RESID 137 (N): CB 39.070 39.070 39.690 -0.620 RESID 137 (N): H 8.406 8.406 8.290 0.116 RESID 138 (K): N 121.782 121.782 122.046 -0.264 RESID 138 (K): HA 4.255 4.255 3.946 0.309 RESID 138 (K): CA 56.641 56.641 59.849 -3.208 RESID 138 (K): CB 32.911 32.911 32.364 0.547 RESID 138 (K): H 8.316 8.316 8.120 0.196 RESID 139 (E): N 121.053 121.053 118.607 2.446 RESID 139 (E): CA 57.449 57.449 59.889 -2.441 RESID 139 (E): CB 29.983 29.983 29.115 0.868 RESID 139 (E): H 8.459 8.459 8.817 -0.358 RESID 141 (E): N 122.191 122.191 119.658 2.533 RESID 141 (E): HA 4.268 4.268 4.063 0.205 RESID 141 (E): CA 64.025 64.025 59.070 4.955 RESID 141 (E): CB 32.117 32.117 29.614 2.503 RESID 141 (E): H 8.291 8.291 7.952 0.339 RESID 142 (Y): N 115.802 115.802 121.623 -5.821 RESID 142 (Y): HA 4.996 4.996 4.092 0.904 RESID 142 (Y): C 175.381 175.381 177.237 -1.856 RESID 142 (Y): CA 57.581 57.581 61.808 -4.227 RESID 142 (Y): CB 39.533 39.533 38.129 1.404 RESID 142 (Y): H 7.344 7.344 8.875 -1.531 RESID 143 (K): N 123.473 123.473 119.118 4.355 RESID 143 (K): HA 3.628 3.628 3.559 0.069 RESID 143 (K): C 177.659 177.659 178.691 -1.032 RESID 143 (K): CA 59.988 59.988 59.115 0.873 RESID 143 (K): CB 32.294 32.294 31.907 0.387 RESID 143 (K): H 7.376 7.376 8.302 -0.926 RESID 144 (E): N 118.799 118.799 118.886 -0.087 RESID 144 (E): HA 4.048 4.048 3.985 0.063 RESID 144 (E): C 179.583 179.583 179.020 0.563 RESID 144 (E): CA 60.200 60.200 59.807 0.393 RESID 144 (E): CB 29.237 29.237 29.619 -0.382 RESID 144 (E): H 8.558 8.558 8.152 0.406 RESID 145 (S): N 116.121 116.121 116.162 -0.041 RESID 145 (S): HA 4.319 4.319 4.128 0.191 RESID 145 (S): C 176.522 176.522 176.832 -0.310 RESID 145 (S): CA 61.990 61.990 61.729 0.261 RESID 145 (S): CB 63.293 63.293 63.216 0.077 RESID 145 (S): H 8.094 8.094 7.855 0.239 RESID 146 (F): N 122.311 122.311 122.463 -0.152 RESID 146 (F): HA 4.021 4.021 4.115 -0.094 RESID 146 (F): C 176.001 176.001 176.842 -0.841 RESID 146 (F): CA 62.504 62.504 60.237 2.267 RESID 146 (F): CB 39.861 39.861 38.576 1.285 RESID 146 (F): H 8.536 8.536 8.694 -0.158 RESID 147 (N): N 117.908 117.908 117.173 0.735 RESID 147 (N): HA 4.252 4.252 4.157 0.095 RESID 147 (N): C 178.315 178.315 177.492 0.823 RESID 147 (N): CA 56.226 56.226 56.535 -0.309 RESID 147 (N): CB 37.990 37.990 38.365 -0.375 RESID 147 (N): H 8.795 8.795 8.674 0.121 RESID 148 (E): N 119.868 119.868 119.699 0.169 RESID 148 (E): HA 4.024 4.024 4.028 -0.004 RESID 148 (E): C 179.410 179.410 178.894 0.516 RESID 148 (E): CA 59.710 59.710 59.533 0.177 RESID 148 (E): CB 30.063 30.063 29.738 0.325 RESID 148 (E): H 7.764 7.764 7.810 -0.046 RESID 149 (V): N 119.684 119.684 118.096 1.588 RESID 149 (V): HA 3.544 3.544 3.628 -0.084 RESID 149 (V): C 177.613 177.613 178.147 -0.534 RESID 149 (V): CA 66.977 66.977 66.325 0.652 RESID 149 (V): CB 30.605 30.605 31.398 -0.793 RESID 149 (V): H 7.973 7.973 7.952 0.021 RESID 150 (V): N 119.782 119.782 121.040 -1.258 RESID 150 (V): HA 3.164 3.164 3.395 -0.231 RESID 150 (V): C 177.499 177.499 177.898 -0.399 RESID 150 (V): CA 68.301 68.301 65.697 2.604 RESID 150 (V): CB 31.483 31.483 30.255 1.228 RESID 150 (V): H 8.452 8.452 8.357 0.095 RESID 151 (K): N 118.842 118.842 119.011 -0.169 RESID 151 (K): HA 4.024 4.024 3.820 0.204 RESID 151 (K): C 179.862 179.862 178.954 0.908 RESID 151 (K): CA 59.947 59.947 60.161 -0.214 RESID 151 (K): CB 32.481 32.481 32.081 0.400 RESID 151 (K): H 7.595 7.595 7.693 -0.098 RESID 152 (E): N 120.243 120.243 119.667 0.576 RESID 152 (E): HA 4.052 4.052 4.074 -0.022 RESID 152 (E): C 179.528 179.528 178.844 0.684 RESID 152 (E): CA 60.178 60.178 59.045 1.133 RESID 152 (E): CB 29.949 29.949 29.056 0.893 RESID 152 (E): H 7.513 7.513 7.939 -0.426 RESID 153 (V): N 120.596 120.596 119.751 0.845 RESID 153 (V): HA 3.464 3.464 3.725 -0.261 RESID 153 (V): C 177.984 177.984 178.121 -0.137 RESID 153 (V): CA 68.047 68.047 66.006 2.041 RESID 153 (V): CB 32.056 32.056 31.096 0.960 RESID 153 (V): H 8.649 8.649 7.953 0.696 RESID 154 (Q): N 118.317 118.317 117.889 0.428 RESID 154 (Q): HA 3.986 3.986 4.099 -0.113 RESID 154 (Q): C 178.984 178.984 177.633 1.351 RESID 154 (Q): CA 59.716 59.716 57.988 1.728 RESID 154 (Q): CB 28.261 28.261 29.058 -0.797 RESID 154 (Q): H 8.947 8.947 7.829 1.118 RESID 155 (A): N 120.688 120.688 121.610 -0.922 RESID 155 (A): HA 3.484 3.484 4.151 -0.667 RESID 155 (A): C 180.759 180.759 178.201 2.558 RESID 155 (A): CA 55.257 55.257 53.203 2.054 RESID 155 (A): CB 18.446 18.446 19.201 -0.756 RESID 155 (A): H 7.494 7.494 7.867 -0.373 N HA C CA CB H RESID 38 (K): -0.481 0.035 1.008 0.990 1.181 -0.034 RESID 39 (L): 1.000 0.250 0.207 -0.478 -1.104 0.325 RESID 40 (N): 2.008 -0.189 -1.015 1.288 2.184 1.643 RESID 41 (K): -4.397 0.067 0.319 0.300 0.334 -0.530 RESID 42 (K): -0.684 0.147 1.510 0.097 1.379 -0.554 RESID 43 (V): 2.578 -0.513 -0.480 1.054 0.081 1.149 RESID 44 (L): 0.029 0.186 0.452 0.375 0.366 0.135 RESID 45 (K): 1.711 0.011 -0.716 0.879 0.724 -0.383 RESID 46 (T): -0.275 0.178 -0.168 1.026 -0.323 -0.291 RESID 47 (V): -0.261 -0.333 0.675 1.988 0.035 0.609 RESID 48 (K): -0.884 -0.179 ----- 0.748 0.614 -0.835 RESID 49 (K): 3.048 -0.168 0.615 1.359 1.011 -0.277 RESID 50 (A): 1.283 -0.486 0.670 0.946 1.743 0.630 RESID 51 (S): 2.547 0.595 2.461 0.748 -0.100 0.501 RESID 52 (K): 4.502 -0.142 0.295 1.785 -0.670 0.189 RESID 53 (A): -1.548 0.044 -1.154 0.561 0.133 -0.486 RESID 54 (K): -3.222 0.122 1.933 0.427 -1.880 -0.081 RESID 55 (N): 0.360 0.369 -1.686 -2.723 0.603 0.259 RESID 56 (V): -4.796 0.761 0.439 -0.901 3.044 -0.244 RESID 57 (K): -3.249 0.014 0.026 0.587 0.068 0.444 RESID 58 (R): -1.261 0.288 -0.484 1.056 2.202 0.117 RESID 59 (G): 2.141 ----- -0.974 0.657 ----- 0.043 RESID 60 (V): -1.929 0.271 -0.845 2.615 0.117 -0.191 RESID 61 (K): -0.952 -0.210 1.574 0.914 0.376 -0.278 RESID 62 (E): -1.697 -0.174 1.128 -0.250 0.872 0.266 RESID 63 (V): 2.846 -0.596 -1.229 1.552 0.236 -0.097 RESID 64 (V): -2.126 -0.445 -0.063 1.447 -0.301 0.397 RESID 65 (K): -1.213 -0.182 -0.042 0.975 0.898 -0.430 RESID 66 (A): -0.341 -0.301 0.820 0.846 0.953 -0.555 RESID 67 (L): 3.485 -0.248 2.445 1.310 0.566 0.797 RESID 68 (R): -3.974 -0.370 0.557 1.073 -0.485 0.363 RESID 69 (K): 0.211 -0.035 -0.304 0.803 0.810 -0.623 RESID 70 (G): 0.669 ----- 1.478 0.739 ----- -0.356 RESID 71 (E): -1.593 -0.137 0.480 2.664 1.631 -0.677 RESID 72 (K): -3.990 0.464 -0.182 0.080 1.158 0.619 RESID 73 (G): -2.640 ----- -1.221 1.043 ----- -1.603 RESID 74 (L): 3.950 -0.185 -0.009 -0.329 0.949 0.763 RESID 75 (V): 2.556 0.665 -1.437 0.547 1.811 -0.302 RESID 76 (V): -2.003 0.073 -1.493 -0.378 2.829 0.335 RESID 77 (I): -1.564 -0.765 0.155 1.945 -1.161 -0.476 RESID 78 (A): 0.728 -0.600 -1.085 2.170 0.065 0.138 RESID 79 (G): -8.506 ----- -1.795 -0.857 ----- -0.014 RESID 80 (D): -1.423 0.271 0.679 -3.314 -2.051 0.184 RESID 81 (I): -1.904 -0.287 0.096 -0.955 -0.888 -0.900 RESID 82 (S): -4.128 -0.191 3.882 0.268 0.902 -0.521 RESID 83 (P): ----- -0.253 ----- -0.253 -1.702 ----- RESID 84 (A): 1.980 -0.216 0.756 1.149 1.104 -0.292 RESID 85 (D): -5.394 -0.042 -0.413 -0.772 -0.497 0.137 RESID 86 (V): -3.242 0.202 0.325 -0.325 0.672 -0.311 RESID 87 (I): -7.182 0.607 1.593 -3.101 3.458 -0.323 RESID 88 (S): 0.961 0.104 ----- 2.197 -1.609 0.066 RESID 89 (H): 1.444 -0.091 -0.425 -1.216 1.514 0.408 RESID 90 (I): 1.656 0.996 ----- -5.378 6.728 -0.293 RESID 91 (P): ----- -1.285 -1.390 1.006 0.528 ----- RESID 92 (V): -4.618 -0.195 -0.103 0.687 0.391 -0.963 RESID 93 (L): 1.523 0.041 1.756 -0.348 2.356 -0.831 RESID 94 (C): -1.059 -0.352 1.125 2.179 -1.221 0.317 RESID 95 (E): 1.156 -0.667 3.252 1.644 -0.158 0.320 RESID 96 (D): 2.474 -0.162 0.667 1.684 -0.126 0.490 RESID 97 (H): 0.768 -0.221 -0.653 1.558 -2.675 -0.212 RESID 98 (S): 0.467 -0.066 0.060 0.510 -0.159 -0.288 RESID 99 (V): 1.019 -0.200 -0.439 -1.389 2.009 0.974 RESID 100 (P): ----- -0.200 -1.858 0.151 2.388 ----- RESID 101 (Y): -9.570 1.124 -3.062 -2.576 1.148 -1.794 RESID 102 (I): -15.725 0.299 -1.270 -3.481 1.549 -0.838 RESID 103 (F): -2.108 0.234 2.902 2.067 -2.025 0.157 RESID 104 (I): -1.334 -1.474 1.974 0.523 -2.598 -0.110 RESID 105 (P): ----- -0.752 1.780 1.656 5.953 ----- RESID 106 (S): -2.916 -0.423 1.149 1.977 -2.240 -0.352 RESID 107 (K): -5.771 0.229 ----- -1.588 -1.547 -0.535 RESID 108 (Q): 5.467 -0.079 ----- -0.666 0.294 -0.250 RESID 109 (D): 1.328 0.039 -0.042 ----- ----- -0.365 RESID 110 (L): 0.248 -0.074 0.246 -1.651 -1.011 -0.171 RESID 111 (G): -0.589 ----- -0.071 -0.222 ----- -0.540 RESID 112 (A): -1.327 -0.033 -0.364 -0.724 0.443 -0.233 RESID 113 (A): 0.116 0.139 -2.398 -0.897 0.544 -0.019 RESID 114 (G): -2.283 ----- ----- -0.338 ----- -0.361 RESID 115 (A): ----- -0.443 -0.527 1.494 0.348 ----- RESID 116 (T): -2.506 0.715 ----- -8.231 -4.140 -0.632 RESID 119 (P): ----- -0.525 ----- ----- -0.104 ----- RESID 120 (T): 2.783 ----- 0.190 ----- 0.064 -0.102 RESID 121 (S): -2.838 0.078 -1.876 -0.633 1.237 -1.414 RESID 122 (V): 1.873 0.701 -1.871 -1.334 -0.360 -0.282 RESID 123 (V): -4.254 0.323 -0.861 -1.378 -0.292 0.145 RESID 124 (F): -2.387 0.367 -0.273 -3.058 0.258 -0.212 RESID 125 (I): -0.619 -0.068 -1.358 1.567 2.476 0.048 RESID 126 (V): 5.718 -0.246 0.284 0.380 -1.661 -0.766 RESID 127 (P): ----- -0.581 1.319 0.679 1.227 ----- RESID 128 (G): -3.693 ----- ----- 0.920 ----- 0.030 RESID 129 (S): -4.798 0.051 4.201 -0.453 ----- -0.214 RESID 130 (N): -6.075 -0.360 1.390 1.431 4.276 -0.459 RESID 131 (K): -1.111 0.121 -0.310 -0.065 -2.040 -0.768 RESID 132 (K): -1.903 ----- -1.767 -0.445 -1.274 -0.485 RESID 133 (K): ----- 0.160 -0.914 -1.701 0.859 ----- RESID 134 (D): 1.589 -0.177 0.267 1.221 0.408 0.264 RESID 135 (G): 0.915 ----- -0.135 1.023 ----- 0.347 RESID 136 (K): 0.923 -0.028 -2.253 -0.076 -0.104 0.090 RESID 137 (N): 1.525 -0.124 -0.741 0.150 -0.620 0.116 RESID 138 (K): -0.264 0.309 ----- -3.208 0.547 0.196 RESID 139 (E): 2.446 ----- ----- -2.441 0.868 -0.358 RESID 141 (E): 2.533 0.205 ----- 4.955 2.503 0.339 RESID 142 (Y): -5.821 0.904 -1.856 -4.227 1.404 -1.531 RESID 143 (K): 4.355 0.069 -1.032 0.873 0.387 -0.926 RESID 144 (E): -0.087 0.063 0.563 0.393 -0.382 0.406 RESID 145 (S): -0.041 0.191 -0.310 0.261 0.077 0.239 RESID 146 (F): -0.152 -0.094 -0.841 2.267 1.285 -0.158 RESID 147 (N): 0.735 0.095 0.823 -0.309 -0.375 0.121 RESID 148 (E): 0.169 -0.004 0.516 0.177 0.325 -0.046 RESID 149 (V): 1.588 -0.084 -0.534 0.652 -0.793 0.021 RESID 150 (V): -1.258 -0.231 -0.399 2.604 1.228 0.095 RESID 151 (K): -0.169 0.204 0.908 -0.214 0.400 -0.098 RESID 152 (E): 0.576 -0.022 0.684 1.133 0.893 -0.426 RESID 153 (V): 0.845 -0.261 -0.137 2.041 0.960 0.696 RESID 154 (Q): 0.428 -0.113 1.351 1.728 -0.797 1.118 RESID 155 (A): -0.922 -0.667 2.558 2.054 -0.756 -0.373 DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 108 Average Difference: 0.705 +/- 3.170 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 121 Average Difference: 0.003 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.413 ppm Count: 103 Average Difference: -0.045 +/- 1.419 ppm DATA CS_STAT_INFO CA RMS: 1.789 ppm Count: 113 Average Difference: -0.215 +/- 1.784 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 106 Average Difference: -0.405 +/- 1.589 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 108 Average Difference: 0.119 +/- 0.557 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.326 1.610 RESID 37 (K): HA 4.053 4.053 4.122 -0.069 RESID 37 (K): C 172.929 172.929 178.200 -5.271 RESID 37 (K): CA 60.975 60.975 58.645 2.330 RESID 37 (K): CB 32.607 32.607 31.982 0.625 RESID 37 (K): H 7.564 7.564 8.643 -1.079 RESID 38 (K): N 118.300 118.300 118.125 0.175 RESID 38 (K): HA 4.045 4.045 4.011 0.034 RESID 38 (K): C 179.361 179.361 178.592 0.769 RESID 38 (K): CA 59.930 59.930 58.861 1.069 RESID 38 (K): CB 32.885 32.885 31.688 1.197 RESID 38 (K): H 8.234 8.234 8.248 -0.014 RESID 39 (L): N 122.081 122.081 120.833 1.248 RESID 39 (L): HA 4.135 4.135 3.884 0.251 RESID 39 (L): C 178.433 178.433 178.195 0.238 RESID 39 (L): CA 57.726 57.726 58.502 -0.776 RESID 39 (L): CB 40.588 40.588 41.531 -0.943 RESID 39 (L): H 7.856 7.856 7.854 0.002 RESID 40 (N): N 118.758 118.758 116.042 2.716 RESID 40 (N): HA 3.994 3.994 4.207 -0.213 RESID 40 (N): C 176.246 176.246 177.291 -1.045 RESID 40 (N): CA 57.843 57.843 56.628 1.215 RESID 40 (N): CB 40.430 40.430 38.081 2.349 RESID 40 (N): H 9.241 9.241 7.815 1.426 RESID 41 (K): N 115.665 115.665 120.262 -4.597 RESID 41 (K): HA 3.929 3.929 3.884 0.045 RESID 41 (K): C 179.318 179.318 179.167 0.151 RESID 41 (K): CA 60.130 60.130 59.871 0.259 RESID 41 (K): CB 32.580 32.580 32.187 0.393 RESID 41 (K): H 7.239 7.239 7.849 -0.610 RESID 42 (K): N 119.038 119.038 119.333 -0.295 RESID 42 (K): HA 4.037 4.037 4.001 0.036 RESID 42 (K): C 180.428 180.428 178.986 1.442 RESID 42 (K): CA 60.178 60.178 59.318 0.860 RESID 42 (K): CB 33.670 33.670 32.260 1.410 RESID 42 (K): H 7.358 7.358 7.960 -0.602 RESID 43 (V): N 122.489 122.489 119.767 2.722 RESID 43 (V): HA 3.263 3.263 3.752 -0.489 RESID 43 (V): C 177.823 177.823 178.418 -0.595 RESID 43 (V): CA 67.836 67.836 66.781 1.055 RESID 43 (V): CB 31.523 31.523 31.415 0.108 RESID 43 (V): H 9.167 9.167 8.134 1.033 RESID 44 (L): N 119.740 119.740 119.740 0.000 RESID 44 (L): HA 3.964 3.964 3.796 0.168 RESID 44 (L): C 179.700 179.700 179.220 0.480 RESID 44 (L): CA 58.742 58.742 58.394 0.348 RESID 44 (L): CB 41.239 41.239 41.077 0.162 RESID 44 (L): H 8.437 8.437 8.403 0.034 RESID 45 (K): N 119.832 119.832 118.275 1.557 RESID 45 (K): HA 4.013 4.013 3.969 0.044 RESID 45 (K): C 178.847 178.847 179.360 -0.513 RESID 45 (K): CA 60.146 60.146 59.427 0.719 RESID 45 (K): CB 32.583 32.583 31.781 0.802 RESID 45 (K): H 7.857 7.857 8.214 -0.357 RESID 46 (T): N 116.695 116.695 116.733 -0.038 RESID 46 (T): HA 4.327 4.327 4.089 0.238 RESID 46 (T): C 176.211 176.211 176.505 -0.294 RESID 46 (T): CA 68.237 68.237 66.295 1.942 RESID 46 (T): CB 68.312 68.312 68.438 -0.126 RESID 46 (T): H 7.796 7.796 8.213 -0.417 RESID 47 (V): N 122.013 122.013 121.677 0.336 RESID 47 (V): HA 3.235 3.235 3.491 -0.256 RESID 47 (V): C 177.909 177.909 177.268 0.641 RESID 47 (V): CA 67.838 67.838 65.643 2.195 RESID 47 (V): CB 31.706 31.706 31.449 0.257 RESID 47 (V): H 8.762 8.762 8.081 0.681 RESID 48 (K): N 118.035 118.035 119.627 -1.592 RESID 48 (K): HA 3.828 3.828 4.018 -0.190 RESID 48 (K): CA 59.960 59.960 59.128 0.832 RESID 48 (K): CB 32.837 32.837 32.156 0.681 RESID 48 (K): H 7.492 7.492 8.290 -0.798 RESID 49 (K): N 120.565 120.565 117.804 2.761 RESID 49 (K): HA 3.952 3.952 4.074 -0.122 RESID 49 (K): C 179.608 179.608 179.130 0.478 RESID 49 (K): CA 59.950 59.950 58.122 1.828 RESID 49 (K): CB 33.723 33.723 32.263 1.460 RESID 49 (K): H 7.498 7.498 7.894 -0.396 RESID 50 (A): N 122.192 122.192 121.101 1.091 RESID 50 (A): HA 3.467 3.467 3.709 -0.242 RESID 50 (A): C 179.970 179.970 178.566 1.404 RESID 50 (A): CA 54.950 54.950 54.058 0.892 RESID 50 (A): CB 19.270 19.270 17.761 1.509 RESID 50 (A): H 8.529 8.529 8.432 0.097 RESID 51 (S): N 116.624 116.624 112.725 3.899 RESID 51 (S): HA 4.696 4.696 4.168 0.528 RESID 51 (S): C 178.705 178.705 175.820 2.885 RESID 51 (S): CA 62.206 62.206 60.480 1.726 RESID 51 (S): CB 62.918 62.918 63.041 -0.124 RESID 51 (S): H 8.542 8.542 7.769 0.773 RESID 52 (K): N 124.866 124.866 119.462 5.404 RESID 52 (K): HA 4.051 4.051 4.148 -0.097 RESID 52 (K): C 177.563 177.563 177.103 0.460 RESID 52 (K): CA 59.290 59.290 57.330 1.960 RESID 52 (K): CB 32.104 32.104 32.429 -0.325 RESID 52 (K): H 7.553 7.553 7.466 0.087 RESID 53 (A): N 118.801 118.801 119.263 -0.462 RESID 53 (A): HA 4.280 4.280 4.419 -0.139 RESID 53 (A): C 175.253 175.253 176.580 -1.327 RESID 53 (A): CA 52.222 52.222 51.272 0.950 RESID 53 (A): CB 19.566 19.566 19.233 0.333 RESID 53 (A): H 7.092 7.092 7.282 -0.190 RESID 54 (K): N 112.119 112.119 117.579 -5.460 RESID 54 (K): HA 4.027 4.027 3.962 0.065 RESID 54 (K): C 177.191 177.191 175.934 1.257 RESID 54 (K): CA 57.435 57.435 57.219 0.216 RESID 54 (K): CB 28.420 28.420 30.472 -2.052 RESID 54 (K): H 7.644 7.644 7.455 0.189 RESID 55 (N): N 116.236 116.236 115.320 0.916 RESID 55 (N): HA 5.090 5.090 4.682 0.408 RESID 55 (N): C 173.176 173.176 175.183 -2.007 RESID 55 (N): CA 51.617 51.617 54.558 -2.941 RESID 55 (N): CB 40.642 40.642 39.988 0.654 RESID 55 (N): H 8.099 8.099 7.860 0.239 RESID 56 (V): N 115.268 115.268 120.330 -5.062 RESID 56 (V): HA 4.864 4.864 4.071 0.793 RESID 56 (V): C 175.526 175.526 174.651 0.875 RESID 56 (V): CA 61.314 61.314 62.499 -1.185 RESID 56 (V): CB 35.532 35.532 32.332 3.200 RESID 56 (V): H 7.621 7.621 7.877 -0.256 RESID 57 (K): N 126.903 126.903 129.651 -2.748 RESID 57 (K): HA 4.682 4.682 4.692 -0.010 RESID 57 (K): C 175.564 175.564 175.029 0.535 RESID 57 (K): CA 54.694 54.694 54.178 0.516 RESID 57 (K): CB 33.975 33.975 33.666 0.309 RESID 57 (K): H 9.006 9.006 8.510 0.496 RESID 58 (R): N 122.053 122.053 123.423 -1.370 RESID 58 (R): HA 4.850 4.850 4.477 0.373 RESID 58 (R): C 176.136 176.136 176.519 -0.383 RESID 58 (R): CA 56.100 56.100 55.295 0.805 RESID 58 (R): CB 33.752 33.752 31.540 2.212 RESID 58 (R): H 8.994 8.994 8.927 0.067 RESID 59 (G): N 110.836 110.836 109.106 1.730 RESID 59 (G): C 173.053 173.053 174.353 -1.300 RESID 59 (G): CA 45.028 45.028 44.341 0.687 RESID 59 (G): H 8.205 8.205 8.415 -0.210 RESID 60 (V): N 119.573 119.573 121.476 -1.903 RESID 60 (V): HA 4.117 4.117 3.519 0.598 RESID 60 (V): C 176.366 176.366 176.727 -0.361 RESID 60 (V): CA 67.542 67.542 65.782 1.760 RESID 60 (V): CB 32.147 32.147 31.938 0.209 RESID 60 (V): H 8.219 8.219 8.668 -0.449 RESID 61 (K): N 117.987 117.987 119.529 -1.542 RESID 61 (K): HA 3.896 3.896 4.010 -0.114 RESID 61 (K): C 180.230 180.230 178.460 1.770 RESID 61 (K): CA 60.492 60.492 59.485 1.007 RESID 61 (K): CB 32.356 32.356 31.713 0.643 RESID 61 (K): H 8.112 8.112 8.438 -0.326 RESID 62 (E): N 117.610 117.610 118.363 -0.753 RESID 62 (E): HA 3.937 3.937 4.054 -0.117 RESID 62 (E): C 180.103 180.103 179.059 1.044 RESID 62 (E): CA 59.119 59.119 58.995 0.124 RESID 62 (E): CB 30.052 30.052 28.893 1.159 RESID 62 (E): H 8.493 8.493 8.445 0.048 RESID 63 (V): N 120.585 120.585 121.190 -0.605 RESID 63 (V): HA 3.478 3.478 3.760 -0.281 RESID 63 (V): C 176.970 176.970 177.876 -0.906 RESID 63 (V): CA 68.197 68.197 67.256 0.941 RESID 63 (V): CB 31.632 31.632 32.004 -0.372 RESID 63 (V): H 8.241 8.241 7.975 0.266 RESID 64 (V): N 118.622 118.622 119.446 -0.824 RESID 64 (V): HA 3.333 3.333 3.641 -0.308 RESID 64 (V): C 177.709 177.709 178.581 -0.872 RESID 64 (V): CA 67.751 67.751 66.494 1.257 RESID 64 (V): CB 31.553 31.553 30.757 0.796 RESID 64 (V): H 8.510 8.510 8.118 0.392 RESID 65 (K): N 118.138 118.138 119.145 -1.007 RESID 65 (K): HA 3.855 3.855 4.046 -0.191 RESID 65 (K): C 178.693 178.693 178.829 -0.136 RESID 65 (K): CA 59.986 59.986 58.685 1.301 RESID 65 (K): CB 32.800 32.800 31.631 1.169 RESID 65 (K): H 7.533 7.533 8.243 -0.710 RESID 66 (A): N 120.585 120.585 121.161 -0.576 RESID 66 (A): HA 4.049 4.049 4.123 -0.074 RESID 66 (A): C 179.745 179.745 178.413 1.332 RESID 66 (A): CA 55.288 55.288 54.482 0.806 RESID 66 (A): CB 19.207 19.207 18.174 1.033 RESID 66 (A): H 7.489 7.489 7.879 -0.390 RESID 67 (L): N 119.402 119.402 115.376 4.026 RESID 67 (L): HA 3.976 3.976 4.334 -0.358 RESID 67 (L): C 180.917 180.917 178.338 2.579 RESID 67 (L): CA 58.115 58.115 56.799 1.316 RESID 67 (L): CB 42.554 42.554 41.962 0.592 RESID 67 (L): H 8.332 8.332 7.608 0.724 RESID 68 (R): N 116.408 116.408 119.108 -2.700 RESID 68 (R): HA 3.787 3.787 4.174 -0.387 RESID 68 (R): C 178.472 178.472 178.052 0.420 RESID 68 (R): CA 59.581 59.581 58.447 1.134 RESID 68 (R): CB 29.946 29.946 30.630 -0.684 RESID 68 (R): H 8.147 8.147 8.106 0.041 RESID 69 (K): N 117.866 117.866 117.801 0.065 RESID 69 (K): HA 4.232 4.232 4.263 -0.031 RESID 69 (K): C 177.005 177.005 176.989 0.016 RESID 69 (K): CA 56.788 56.788 56.130 0.658 RESID 69 (K): CB 33.008 33.008 32.621 0.387 RESID 69 (K): H 7.606 7.606 8.159 -0.553 RESID 70 (G): N 106.799 106.799 106.008 0.791 RESID 70 (G): C 175.547 175.547 174.404 1.143 RESID 70 (G): CA 45.969 45.969 45.316 0.654 RESID 70 (G): H 7.678 7.678 8.438 -0.760 RESID 71 (E): N 119.492 119.492 121.858 -2.366 RESID 71 (E): HA 4.199 4.199 4.295 -0.096 RESID 71 (E): C 175.625 175.625 175.418 0.207 RESID 71 (E): CA 57.696 57.696 55.157 2.539 RESID 71 (E): CB 29.620 29.620 27.998 1.622 RESID 71 (E): H 7.686 7.686 8.554 -0.868 RESID 72 (K): N 118.433 118.433 121.524 -3.091 RESID 72 (K): HA 4.863 4.863 4.474 0.389 RESID 72 (K): C 175.983 175.983 176.025 -0.042 RESID 72 (K): CA 54.299 54.299 54.512 -0.213 RESID 72 (K): CB 35.140 35.140 34.053 1.087 RESID 72 (K): H 8.202 8.202 7.819 0.384 RESID 73 (G): N 104.719 104.719 107.548 -2.829 RESID 73 (G): C 172.071 172.071 173.180 -1.109 RESID 73 (G): CA 46.798 46.798 45.862 0.936 RESID 73 (G): H 7.214 7.214 8.878 -1.664 RESID 74 (L): N 125.471 125.471 122.776 2.695 RESID 74 (L): HA 4.992 4.992 4.978 0.014 RESID 74 (L): C 174.651 174.651 174.603 0.048 RESID 74 (L): CA 54.686 54.686 54.981 -0.295 RESID 74 (L): CB 47.360 47.360 46.152 1.208 RESID 74 (L): H 8.930 8.930 8.154 0.776 RESID 75 (V): N 130.975 130.975 127.674 3.301 RESID 75 (V): HA 4.649 4.649 3.944 0.705 RESID 75 (V): C 173.868 173.868 175.556 -1.688 RESID 75 (V): CA 62.513 62.513 61.526 0.987 RESID 75 (V): CB 32.856 32.856 30.784 2.072 RESID 75 (V): H 8.549 8.549 8.832 -0.283 RESID 76 (V): N 127.452 127.452 128.377 -0.925 RESID 76 (V): HA 4.645 4.645 4.347 0.298 RESID 76 (V): C 173.931 173.931 175.296 -1.365 RESID 76 (V): CA 61.015 61.015 62.315 -1.300 RESID 76 (V): CB 33.844 33.844 31.408 2.436 RESID 76 (V): H 8.754 8.754 8.384 0.370 RESID 77 (I): N 126.301 126.301 128.116 -1.815 RESID 77 (I): HA 4.455 4.455 5.166 -0.711 RESID 77 (I): C 174.965 174.965 174.974 -0.009 RESID 77 (I): CA 59.842 59.842 57.667 2.175 RESID 77 (I): CB 40.257 40.257 40.858 -0.601 RESID 77 (I): H 8.530 8.530 8.937 -0.407 RESID 78 (A): N 128.716 128.716 128.997 -0.281 RESID 78 (A): HA 4.469 4.469 4.916 -0.447 RESID 78 (A): C 177.979 177.979 179.054 -1.075 RESID 78 (A): CA 52.398 52.398 50.661 1.737 RESID 78 (A): CB 19.600 19.600 19.075 0.525 RESID 78 (A): H 8.538 8.538 8.376 0.162 RESID 79 (G): N 104.343 104.343 112.166 -7.823 RESID 79 (G): C 173.472 173.472 174.895 -1.423 RESID 79 (G): CA 46.239 46.239 46.635 -0.396 RESID 79 (G): H 9.090 9.090 8.614 0.476 RESID 80 (D): N 118.154 118.154 119.480 -1.326 RESID 80 (D): HA 4.855 4.855 4.578 0.277 RESID 80 (D): C 176.500 176.500 175.631 0.869 RESID 80 (D): CA 52.804 52.804 55.536 -2.732 RESID 80 (D): CB 39.410 39.410 41.608 -2.199 RESID 80 (D): H 8.603 8.603 8.570 0.032 RESID 81 (I): N 118.477 118.477 120.408 -1.931 RESID 81 (I): HA 4.073 4.073 4.313 -0.240 RESID 81 (I): C 173.822 173.822 173.720 0.102 RESID 81 (I): CA 59.882 59.882 60.746 -0.864 RESID 81 (I): CB 39.136 39.136 40.074 -0.938 RESID 81 (I): H 6.846 6.846 7.563 -0.717 RESID 82 (S): N 117.552 117.552 121.800 -4.248 RESID 82 (S): HA 4.628 4.628 4.760 -0.132 RESID 82 (S): C 176.920 176.920 172.885 4.035 RESID 82 (S): CA 55.444 55.444 55.190 0.254 RESID 82 (S): CB 65.268 65.268 64.549 0.719 RESID 82 (S): H 7.774 7.774 8.328 -0.554 RESID 83 (P): HA 4.259 4.259 4.500 -0.241 RESID 83 (P): CA 62.312 62.312 62.415 -0.103 RESID 83 (P): CB 30.564 30.564 32.316 -1.752 RESID 84 (A): N 122.207 122.207 119.219 2.988 RESID 84 (A): HA 3.978 3.978 4.115 -0.137 RESID 84 (A): C 178.699 178.699 178.422 0.277 RESID 84 (A): CA 54.704 54.704 54.128 0.576 RESID 84 (A): CB 19.393 19.393 18.564 0.829 RESID 84 (A): H 8.091 8.091 8.513 -0.422 RESID 85 (D): N 113.440 113.440 118.897 -5.457 RESID 85 (D): HA 4.338 4.338 4.478 -0.140 RESID 85 (D): C 177.723 177.723 178.626 -0.903 RESID 85 (D): CA 56.203 56.203 57.117 -0.914 RESID 85 (D): CB 40.562 40.562 40.789 -0.227 RESID 85 (D): H 8.148 8.148 8.331 -0.183 RESID 86 (V): N 116.604 116.604 120.565 -3.961 RESID 86 (V): HA 3.925 3.925 3.748 0.177 RESID 86 (V): C 176.966 176.966 176.922 0.044 RESID 86 (V): CA 65.241 65.241 65.805 -0.564 RESID 86 (V): CB 32.467 32.467 31.762 0.705 RESID 86 (V): H 7.538 7.538 7.991 -0.453 RESID 87 (I): N 108.211 108.211 115.348 -7.137 RESID 87 (I): HA 4.565 4.565 3.875 0.690 RESID 87 (I): C 178.116 178.116 176.692 1.424 RESID 87 (I): CA 60.165 60.165 63.664 -3.499 RESID 87 (I): CB 41.048 41.048 37.384 3.664 RESID 87 (I): H 7.283 7.283 7.689 -0.406 RESID 88 (S): N 116.088 116.088 116.009 0.079 RESID 88 (S): HA 4.538 4.538 4.365 0.173 RESID 88 (S): CA 61.852 61.852 61.042 0.810 RESID 88 (S): CB 62.604 62.604 64.247 -1.643 RESID 88 (S): H 7.845 7.845 7.649 0.196 RESID 89 (H): N 121.004 121.004 121.306 -0.302 RESID 89 (H): HA 4.590 4.590 4.436 0.154 RESID 89 (H): C 176.530 176.530 177.417 -0.887 RESID 89 (H): CA 56.554 56.554 59.261 -2.707 RESID 89 (H): CB 33.261 33.261 30.371 2.890 RESID 89 (H): H 8.450 8.450 8.246 0.204 RESID 90 (I): N 123.909 123.909 121.652 2.257 RESID 90 (I): HA 4.583 4.583 3.724 0.859 RESID 90 (I): CA 62.230 62.230 66.209 -3.979 RESID 90 (I): CB 42.418 42.418 34.801 7.617 RESID 90 (I): H 8.142 8.142 8.703 -0.561 RESID 91 (P): HA 2.974 2.974 4.289 -1.315 RESID 91 (P): C 177.132 177.132 179.207 -2.075 RESID 91 (P): CA 66.917 66.917 65.816 1.101 RESID 91 (P): CB 31.519 31.519 31.190 0.329 RESID 92 (V): N 114.761 114.761 119.347 -4.586 RESID 92 (V): HA 3.570 3.570 3.634 -0.064 RESID 92 (V): C 177.995 177.995 178.000 -0.005 RESID 92 (V): CA 66.358 66.358 66.569 -0.211 RESID 92 (V): CB 31.694 31.694 31.617 0.077 RESID 92 (V): H 6.505 6.505 7.083 -0.578 RESID 93 (L): N 120.572 120.572 118.118 2.454 RESID 93 (L): HA 4.200 4.200 4.175 0.025 RESID 93 (L): C 180.452 180.452 178.516 1.936 RESID 93 (L): CA 57.938 57.938 58.153 -0.215 RESID 93 (L): CB 43.394 43.394 41.225 2.169 RESID 93 (L): H 7.432 7.432 8.408 -0.976 RESID 94 (C): N 117.330 117.330 118.784 -1.454 RESID 94 (C): HA 3.827 3.827 4.190 -0.363 RESID 94 (C): C 177.986 177.986 176.991 0.995 RESID 94 (C): CA 65.483 65.483 63.362 2.121 RESID 94 (C): CB 26.552 26.552 26.990 -0.438 RESID 94 (C): H 8.423 8.423 8.201 0.222 RESID 95 (E): N 120.766 120.766 119.773 0.993 RESID 95 (E): HA 3.512 3.512 4.171 -0.659 RESID 95 (E): C 180.736 180.736 177.171 3.565 RESID 95 (E): CA 59.909 59.909 58.445 1.464 RESID 95 (E): CB 29.108 29.108 29.793 -0.685 RESID 95 (E): H 8.237 8.237 7.932 0.305 RESID 96 (D): N 120.591 120.591 119.357 1.234 RESID 96 (D): HA 4.311 4.311 4.388 -0.077 RESID 96 (D): C 178.004 178.004 177.344 0.660 RESID 96 (D): CA 57.549 57.549 56.048 1.501 RESID 96 (D): CB 41.083 41.083 41.323 -0.240 RESID 96 (D): H 8.345 8.345 7.864 0.481 RESID 97 (H): N 115.844 115.844 115.642 0.202 RESID 97 (H): HA 4.575 4.575 4.835 -0.260 RESID 97 (H): C 173.728 173.728 173.940 -0.212 RESID 97 (H): CA 57.418 57.418 55.423 1.995 RESID 97 (H): CB 30.067 30.067 31.254 -1.187 RESID 97 (H): H 7.663 7.663 7.913 -0.250 RESID 98 (S): N 114.813 114.813 112.545 2.268 RESID 98 (S): HA 4.097 4.097 4.125 -0.028 RESID 98 (S): C 173.789 173.789 174.423 -0.634 RESID 98 (S): CA 59.255 59.255 58.589 0.666 RESID 98 (S): CB 61.602 61.602 61.407 0.195 RESID 98 (S): H 7.861 7.861 7.481 0.380 RESID 99 (V): N 123.227 123.227 121.422 1.805 RESID 99 (V): HA 4.157 4.157 4.078 0.079 RESID 99 (V): C 174.345 174.345 175.155 -0.810 RESID 99 (V): CA 58.923 58.923 62.303 -3.380 RESID 99 (V): CB 35.133 35.133 33.011 2.122 RESID 99 (V): H 8.603 8.603 7.450 1.153 RESID 100 (P): HA 4.260 4.260 4.444 -0.184 RESID 100 (P): C 173.335 173.335 175.159 -1.824 RESID 100 (P): CA 63.165 63.165 63.037 0.128 RESID 100 (P): CB 32.083 32.083 30.009 2.075 RESID 101 (Y): N 114.840 114.840 124.164 -9.324 RESID 101 (Y): HA 5.900 5.900 4.776 1.124 RESID 101 (Y): C 170.503 170.503 173.553 -3.050 RESID 101 (Y): CA 53.986 53.986 56.420 -2.434 RESID 101 (Y): CB 41.998 41.998 40.907 1.091 RESID 101 (Y): H 6.219 6.219 7.988 -1.769 RESID 102 (I): N 112.118 112.118 125.710 -13.592 RESID 102 (I): HA 4.488 4.488 4.180 0.308 RESID 102 (I): C 171.963 171.963 173.349 -1.386 RESID 102 (I): CA 55.343 55.343 58.686 -3.343 RESID 102 (I): CB 43.317 43.317 41.879 1.438 RESID 102 (I): H 7.954 7.954 8.783 -0.829 RESID 103 (F): N 122.272 122.272 123.653 -1.381 RESID 103 (F): HA 5.945 5.945 5.386 0.559 RESID 103 (F): C 176.374 176.374 173.806 2.568 RESID 103 (F): CA 56.520 56.520 54.850 1.670 RESID 103 (F): CB 40.518 40.518 41.816 -1.298 RESID 103 (F): H 8.087 8.087 7.995 0.092 RESID 104 (I): N 114.672 114.672 116.690 -2.018 RESID 104 (I): HA 2.991 2.991 4.511 -1.520 RESID 104 (I): C 175.387 175.387 174.121 1.266 RESID 104 (I): CA 57.903 57.903 58.029 -0.126 RESID 104 (I): CB 38.207 38.207 40.802 -2.595 RESID 104 (I): H 8.847 8.847 8.825 0.022 RESID 105 (P): HA 3.918 3.918 4.553 -0.635 RESID 105 (P): C 177.442 177.442 176.270 1.172 RESID 105 (P): CA 64.823 64.823 62.833 1.990 RESID 105 (P): CB 35.906 35.906 30.033 5.873 RESID 106 (S): N 113.113 113.113 117.112 -3.999 RESID 106 (S): HA 4.261 4.261 4.769 -0.508 RESID 106 (S): C 175.111 175.111 174.562 0.549 RESID 106 (S): CA 60.111 60.111 58.503 1.608 RESID 106 (S): CB 63.687 63.687 64.771 -1.084 RESID 106 (S): H 7.904 7.904 8.238 -0.334 RESID 107 (K): N 119.830 119.830 126.550 -6.720 RESID 107 (K): HA 4.187 4.187 3.887 0.300 RESID 107 (K): CA 58.783 58.783 60.298 -1.516 RESID 107 (K): CB 30.951 30.951 32.148 -1.197 RESID 107 (K): H 8.314 8.314 8.582 -0.268 RESID 108 (Q): N 123.860 123.860 119.390 4.470 RESID 108 (Q): HA 4.001 4.001 4.062 -0.061 RESID 108 (Q): CA 58.831 58.831 59.116 -0.285 RESID 108 (Q): CB 28.451 28.451 28.244 0.207 RESID 108 (Q): H 8.510 8.510 8.628 -0.118 RESID 109 (D): N 121.145 121.145 120.935 0.210 RESID 109 (D): HA 4.389 4.389 4.386 0.003 RESID 109 (D): C 178.552 178.552 178.694 -0.142 RESID 109 (D): H 7.966 7.966 7.503 0.463 RESID 110 (L): N 121.098 121.098 121.076 0.022 RESID 110 (L): HA 3.955 3.955 4.031 -0.076 RESID 110 (L): C 178.953 178.953 179.139 -0.186 RESID 110 (L): CA 56.538 56.538 58.082 -1.544 RESID 110 (L): CB 40.845 40.845 41.332 -0.487 RESID 110 (L): H 7.932 7.932 8.412 -0.480 RESID 111 (G): N 105.659 105.659 105.630 0.029 RESID 111 (G): C 175.510 175.510 175.768 -0.258 RESID 111 (G): CA 47.037 47.037 46.930 0.107 RESID 111 (G): H 8.006 8.006 8.475 -0.469 RESID 112 (A): N 122.987 122.987 124.195 -1.208 RESID 112 (A): HA 4.112 4.112 4.196 -0.084 RESID 112 (A): C 179.350 179.350 178.816 0.534 RESID 112 (A): CA 53.930 53.930 54.355 -0.425 RESID 112 (A): CB 18.727 18.727 18.179 0.548 RESID 112 (A): H 7.824 7.824 7.763 0.061 RESID 113 (A): N 121.466 121.466 120.567 0.899 RESID 113 (A): HA 4.189 4.189 4.135 0.054 RESID 113 (A): C 177.368 177.368 178.596 -1.228 RESID 113 (A): CA 53.750 53.750 54.418 -0.668 RESID 113 (A): CB 19.231 19.231 19.579 -0.348 RESID 113 (A): H 7.785 7.785 7.829 -0.044 RESID 114 (G): N 104.016 104.016 104.853 -0.837 RESID 114 (G): CA 45.256 45.256 45.553 -0.297 RESID 114 (G): H 7.742 7.742 8.152 -0.410 RESID 115 (A): HA 4.100 4.100 4.590 -0.490 RESID 115 (A): C 176.526 176.526 175.929 0.597 RESID 115 (A): CA 53.482 53.482 52.211 1.271 RESID 115 (A): CB 19.825 19.825 19.757 0.068 RESID 116 (T): N 116.236 116.236 115.587 0.649 RESID 116 (T): HA 4.718 4.718 3.974 0.744 RESID 116 (T): CA 57.275 57.275 64.276 -7.001 RESID 116 (T): CB 64.878 64.878 68.850 -3.973 RESID 116 (T): H 8.068 8.068 8.377 -0.309 RESID 119 (P): HA 4.072 4.072 4.571 -0.499 RESID 119 (P): CB 32.154 32.154 32.935 -0.781 RESID 120 (T): N 119.680 119.680 112.113 7.567 RESID 120 (T): C 175.333 175.333 173.928 1.405 RESID 120 (T): CB 71.769 71.769 70.359 1.411 RESID 120 (T): H 8.002 8.002 8.015 -0.013 RESID 121 (S): N 115.589 115.589 114.646 0.943 RESID 121 (S): HA 4.325 4.325 4.623 -0.298 RESID 121 (S): C 172.929 172.929 173.615 -0.686 RESID 121 (S): CA 59.722 59.722 58.666 1.056 RESID 121 (S): CB 64.608 64.608 64.228 0.380 RESID 121 (S): H 7.335 7.335 8.396 -1.061 RESID 122 (V): N 116.044 116.044 118.101 -2.057 RESID 122 (V): HA 5.200 5.200 4.607 0.593 RESID 122 (V): C 172.465 172.465 174.030 -1.565 RESID 122 (V): CA 59.819 59.819 61.423 -1.604 RESID 122 (V): CB 33.368 33.368 33.513 -0.145 RESID 122 (V): H 7.152 7.152 7.292 -0.140 RESID 123 (V): N 119.350 119.350 125.034 -5.684 RESID 123 (V): HA 5.091 5.091 4.623 0.468 RESID 123 (V): C 173.214 173.214 174.165 -0.951 RESID 123 (V): CA 59.219 59.219 60.774 -1.555 RESID 123 (V): CB 36.362 36.362 36.366 -0.004 RESID 123 (V): H 8.851 8.851 8.713 0.138 RESID 124 (F): N 122.568 122.568 124.798 -2.230 RESID 124 (F): HA 5.613 5.613 5.238 0.375 RESID 124 (F): C 174.887 174.887 175.012 -0.125 RESID 124 (F): CA 52.961 52.961 56.274 -3.313 RESID 124 (F): CB 42.788 42.788 42.817 -0.029 RESID 124 (F): H 9.051 9.051 9.215 -0.164 RESID 125 (I): N 127.707 127.707 127.756 -0.049 RESID 125 (I): HA 4.264 4.264 4.287 -0.023 RESID 125 (I): C 173.870 173.870 175.501 -1.631 RESID 125 (I): CA 61.789 61.789 59.830 1.959 RESID 125 (I): CB 39.785 39.785 37.729 2.056 RESID 125 (I): H 9.477 9.477 9.413 0.064 RESID 126 (V): N 126.579 126.579 121.839 4.740 RESID 126 (V): HA 4.566 4.566 4.729 -0.163 RESID 126 (V): C 173.829 173.829 173.590 0.239 RESID 126 (V): CA 58.701 58.701 58.226 0.475 RESID 126 (V): CB 32.989 32.989 33.721 -0.732 RESID 126 (V): H 8.149 8.149 8.506 -0.357 RESID 127 (P): HA 4.035 4.035 4.623 -0.588 RESID 127 (P): C 177.766 177.766 177.219 0.547 RESID 127 (P): CA 63.684 63.684 62.532 1.152 RESID 127 (P): CB 32.178 32.178 32.325 -0.147 RESID 128 (G): N 108.618 108.618 112.944 -4.326 RESID 128 (G): CA 45.787 45.787 45.622 0.165 RESID 128 (G): H 7.970 7.970 8.579 -0.609 RESID 129 (S): N 113.620 113.620 111.921 1.699 RESID 129 (S): HA 4.317 4.317 4.610 -0.293 RESID 129 (S): C 180.379 180.379 173.705 6.674 RESID 129 (S): CA 58.566 58.566 57.311 1.255 RESID 129 (S): H 7.952 7.952 7.610 0.342 RESID 130 (N): N 120.775 120.775 122.216 -1.441 RESID 130 (N): HA 3.964 3.964 4.579 -0.615 RESID 130 (N): C 178.664 178.664 175.718 2.946 RESID 130 (N): CA 57.689 57.689 55.549 2.140 RESID 130 (N): CB 42.288 42.288 38.274 4.014 RESID 130 (N): H 8.300 8.300 8.736 -0.436 RESID 131 (K): N 119.316 119.316 118.156 1.160 RESID 131 (K): HA 4.095 4.095 4.193 -0.098 RESID 131 (K): C 178.290 178.290 177.194 1.096 RESID 131 (K): CA 59.062 59.062 57.889 1.173 RESID 131 (K): CB 29.745 29.745 32.357 -2.612 RESID 131 (K): H 7.896 7.896 8.045 -0.149 RESID 132 (K): N 117.523 117.523 119.076 -1.553 RESID 132 (K): C 176.927 176.927 178.139 -1.212 RESID 132 (K): CA 58.555 58.555 57.911 0.644 RESID 132 (K): CB 30.578 30.578 33.189 -2.611 RESID 132 (K): H 7.791 7.791 7.664 0.127 RESID 133 (K): HA 4.236 4.236 4.357 -0.121 RESID 133 (K): C 176.606 176.606 176.850 -0.244 RESID 133 (K): CA 57.225 57.225 56.469 0.756 RESID 133 (K): CB 33.151 33.151 32.148 1.003 RESID 134 (D): N 120.311 120.311 118.406 1.905 RESID 134 (D): HA 4.584 4.584 4.520 0.064 RESID 134 (D): C 176.899 176.899 176.541 0.358 RESID 134 (D): CA 54.402 54.402 54.393 0.009 RESID 134 (D): CB 41.568 41.568 41.290 0.278 RESID 134 (D): H 8.267 8.267 7.502 0.765 RESID 135 (G): N 108.751 108.751 107.712 1.039 RESID 135 (G): C 174.683 174.683 174.416 0.267 RESID 135 (G): CA 45.985 45.985 44.883 1.101 RESID 135 (G): H 8.235 8.235 7.688 0.547 RESID 136 (K): N 120.306 120.306 119.942 0.364 RESID 136 (K): HA 4.279 4.279 4.378 -0.099 RESID 136 (K): C 175.145 175.145 176.473 -1.328 RESID 136 (K): CA 56.875 56.875 56.218 0.657 RESID 136 (K): CB 32.987 32.987 34.160 -1.173 RESID 136 (K): H 8.148 8.148 8.395 -0.247 RESID 137 (N): N 118.958 118.958 116.259 2.699 RESID 137 (N): HA 4.707 4.707 4.787 -0.080 RESID 137 (N): C 175.849 175.849 173.690 2.159 RESID 137 (N): CA 53.816 53.816 53.802 0.014 RESID 137 (N): CB 39.070 39.070 40.240 -1.170 RESID 137 (N): H 8.406 8.406 7.856 0.550 RESID 138 (K): N 121.782 121.782 118.793 2.989 RESID 138 (K): HA 4.255 4.255 4.031 0.224 RESID 138 (K): CA 56.641 56.641 58.010 -1.369 RESID 138 (K): CB 32.911 32.911 30.378 2.533 RESID 138 (K): H 8.316 8.316 8.724 -0.408 RESID 139 (E): N 121.053 121.053 120.128 0.925 RESID 139 (E): CA 57.449 57.449 59.134 -1.685 RESID 139 (E): CB 29.983 29.983 29.137 0.846 RESID 139 (E): H 8.459 8.459 8.778 -0.319 RESID 141 (E): N 122.191 122.191 119.695 2.496 RESID 141 (E): HA 4.268 4.268 4.094 0.174 RESID 141 (E): CA 64.025 64.025 59.904 4.121 RESID 141 (E): CB 32.117 32.117 29.241 2.877 RESID 141 (E): H 8.291 8.291 8.728 -0.437 RESID 142 (Y): N 115.802 115.802 119.165 -3.363 RESID 142 (Y): HA 4.996 4.996 4.292 0.705 RESID 142 (Y): C 175.381 175.381 177.483 -2.102 RESID 142 (Y): CA 57.581 57.581 60.700 -3.119 RESID 142 (Y): CB 39.533 39.533 38.146 1.387 RESID 142 (Y): H 7.344 7.344 8.463 -1.119 RESID 143 (K): N 123.473 123.473 119.639 3.834 RESID 143 (K): HA 3.628 3.628 3.131 0.497 RESID 143 (K): C 177.659 177.659 178.311 -0.652 RESID 143 (K): CA 59.988 59.988 59.605 0.383 RESID 143 (K): CB 32.294 32.294 32.016 0.278 RESID 143 (K): H 7.376 7.376 7.859 -0.483 RESID 144 (E): N 118.799 118.799 119.555 -0.756 RESID 144 (E): HA 4.048 4.048 3.967 0.081 RESID 144 (E): C 179.583 179.583 178.864 0.719 RESID 144 (E): CA 60.200 60.200 59.034 1.166 RESID 144 (E): CB 29.237 29.237 29.138 0.099 RESID 144 (E): H 8.558 8.558 8.190 0.368 RESID 145 (S): N 116.121 116.121 116.290 -0.169 RESID 145 (S): HA 4.319 4.319 4.134 0.185 RESID 145 (S): C 176.522 176.522 176.934 -0.412 RESID 145 (S): CA 61.990 61.990 61.862 0.128 RESID 145 (S): CB 63.293 63.293 63.092 0.202 RESID 145 (S): H 8.094 8.094 7.877 0.217 RESID 146 (F): N 122.311 122.311 122.565 -0.254 RESID 146 (F): HA 4.021 4.021 4.229 -0.208 RESID 146 (F): C 176.001 176.001 176.834 -0.833 RESID 146 (F): CA 62.504 62.504 60.049 2.455 RESID 146 (F): CB 39.861 39.861 38.796 1.065 RESID 146 (F): H 8.536 8.536 8.202 0.334 RESID 147 (N): N 117.908 117.908 117.319 0.589 RESID 147 (N): HA 4.252 4.252 4.148 0.104 RESID 147 (N): C 178.315 178.315 177.345 0.970 RESID 147 (N): CA 56.226 56.226 56.722 -0.496 RESID 147 (N): CB 37.990 37.990 38.437 -0.447 RESID 147 (N): H 8.795 8.795 8.572 0.223 RESID 148 (E): N 119.868 119.868 120.504 -0.636 RESID 148 (E): HA 4.024 4.024 4.041 -0.017 RESID 148 (E): C 179.410 179.410 178.804 0.606 RESID 148 (E): CA 59.710 59.710 59.235 0.475 RESID 148 (E): CB 30.063 30.063 29.523 0.541 RESID 148 (E): H 7.764 7.764 7.877 -0.113 RESID 149 (V): N 119.684 119.684 118.384 1.300 RESID 149 (V): HA 3.544 3.544 3.729 -0.185 RESID 149 (V): C 177.613 177.613 178.010 -0.397 RESID 149 (V): CA 66.977 66.977 65.727 1.250 RESID 149 (V): CB 30.605 30.605 30.682 -0.077 RESID 149 (V): H 7.973 7.973 7.974 -0.001 RESID 150 (V): N 119.782 119.782 121.209 -1.427 RESID 150 (V): HA 3.164 3.164 3.470 -0.306 RESID 150 (V): C 177.499 177.499 177.997 -0.498 RESID 150 (V): CA 68.301 68.301 66.727 1.574 RESID 150 (V): CB 31.483 31.483 30.378 1.105 RESID 150 (V): H 8.452 8.452 8.524 -0.072 RESID 151 (K): N 118.842 118.842 119.155 -0.313 RESID 151 (K): HA 4.024 4.024 3.947 0.077 RESID 151 (K): C 179.862 179.862 179.533 0.329 RESID 151 (K): CA 59.947 59.947 59.666 0.280 RESID 151 (K): CB 32.481 32.481 31.841 0.640 RESID 151 (K): H 7.595 7.595 7.771 -0.176 RESID 152 (E): N 120.243 120.243 119.932 0.311 RESID 152 (E): HA 4.052 4.052 4.154 -0.102 RESID 152 (E): C 179.528 179.528 178.877 0.651 RESID 152 (E): CA 60.178 60.178 59.063 1.115 RESID 152 (E): CB 29.949 29.949 29.366 0.583 RESID 152 (E): H 7.513 7.513 8.054 -0.541 RESID 153 (V): N 120.596 120.596 119.149 1.447 RESID 153 (V): HA 3.464 3.464 3.705 -0.241 RESID 153 (V): C 177.984 177.984 177.283 0.701 RESID 153 (V): CA 68.047 68.047 65.331 2.716 RESID 153 (V): CB 32.056 32.056 31.662 0.394 RESID 153 (V): H 8.649 8.649 7.823 0.826 RESID 154 (Q): N 118.317 118.317 118.088 0.229 RESID 154 (Q): HA 3.986 3.986 4.155 -0.169 RESID 154 (Q): C 178.984 178.984 177.495 1.489 RESID 154 (Q): CA 59.716 59.716 57.990 1.726 RESID 154 (Q): CB 28.261 28.261 29.394 -1.133 RESID 154 (Q): H 8.947 8.947 7.892 1.055 RESID 155 (A): N 120.688 120.688 122.920 -2.232 RESID 155 (A): HA 3.484 3.484 4.123 -0.639 RESID 155 (A): C 180.759 180.759 178.189 2.570 RESID 155 (A): CA 55.257 55.257 54.009 1.248 RESID 155 (A): CB 18.446 18.446 19.194 -0.748 RESID 155 (A): H 7.494 7.494 7.801 -0.307 N HA C CA CB H RESID 38 (K): 0.175 0.034 0.769 1.069 1.197 -0.014 RESID 39 (L): 1.248 0.251 0.238 -0.776 -0.943 0.002 RESID 40 (N): 2.716 -0.213 -1.045 1.215 2.349 1.426 RESID 41 (K): -4.597 0.045 0.151 0.259 0.393 -0.610 RESID 42 (K): -0.295 0.036 1.442 0.860 1.410 -0.602 RESID 43 (V): 2.722 -0.489 -0.595 1.055 0.108 1.033 RESID 44 (L): 0.000 0.168 0.480 0.348 0.162 0.034 RESID 45 (K): 1.557 0.044 -0.513 0.719 0.802 -0.357 RESID 46 (T): -0.038 0.238 -0.294 1.942 -0.126 -0.417 RESID 47 (V): 0.336 -0.256 0.641 2.195 0.257 0.681 RESID 48 (K): -1.592 -0.190 ----- 0.832 0.681 -0.798 RESID 49 (K): 2.761 -0.122 0.478 1.828 1.460 -0.396 RESID 50 (A): 1.091 -0.242 1.404 0.892 1.509 0.097 RESID 51 (S): 3.899 0.528 2.885 1.726 -0.124 0.773 RESID 52 (K): 5.404 -0.097 0.460 1.960 -0.325 0.087 RESID 53 (A): -0.462 -0.139 -1.327 0.950 0.333 -0.190 RESID 54 (K): -5.460 0.065 1.257 0.216 -2.052 0.189 RESID 55 (N): 0.916 0.408 -2.007 -2.941 0.654 0.239 RESID 56 (V): -5.062 0.793 0.875 -1.185 3.200 -0.256 RESID 57 (K): -2.748 -0.010 0.535 0.516 0.309 0.496 RESID 58 (R): -1.370 0.373 -0.383 0.805 2.212 0.067 RESID 59 (G): 1.730 ----- -1.300 0.687 ----- -0.210 RESID 60 (V): -1.903 0.598 -0.361 1.760 0.209 -0.449 RESID 61 (K): -1.542 -0.114 1.770 1.007 0.643 -0.326 RESID 62 (E): -0.753 -0.117 1.044 0.124 1.159 0.048 RESID 63 (V): -0.605 -0.281 -0.906 0.941 -0.372 0.266 RESID 64 (V): -0.824 -0.308 -0.872 1.257 0.796 0.392 RESID 65 (K): -1.007 -0.191 -0.136 1.301 1.169 -0.710 RESID 66 (A): -0.576 -0.074 1.332 0.806 1.033 -0.390 RESID 67 (L): 4.026 -0.358 2.579 1.316 0.592 0.724 RESID 68 (R): -2.700 -0.387 0.420 1.134 -0.684 0.041 RESID 69 (K): 0.065 -0.031 0.016 0.658 0.387 -0.553 RESID 70 (G): 0.791 ----- 1.143 0.654 ----- -0.760 RESID 71 (E): -2.366 -0.096 0.207 2.539 1.622 -0.868 RESID 72 (K): -3.091 0.389 -0.042 -0.213 1.087 0.384 RESID 73 (G): -2.829 ----- -1.109 0.936 ----- -1.664 RESID 74 (L): 2.695 0.014 0.048 -0.295 1.208 0.776 RESID 75 (V): 3.301 0.705 -1.688 0.987 2.072 -0.283 RESID 76 (V): -0.925 0.298 -1.365 -1.300 2.436 0.370 RESID 77 (I): -1.815 -0.711 -0.009 2.175 -0.601 -0.407 RESID 78 (A): -0.281 -0.447 -1.075 1.737 0.525 0.162 RESID 79 (G): -7.823 ----- -1.423 -0.396 ----- 0.476 RESID 80 (D): -1.326 0.277 0.869 -2.732 -2.199 0.032 RESID 81 (I): -1.931 -0.240 0.102 -0.864 -0.938 -0.717 RESID 82 (S): -4.248 -0.132 4.035 0.254 0.719 -0.554 RESID 83 (P): ----- -0.241 ----- -0.103 -1.752 ----- RESID 84 (A): 2.988 -0.137 0.277 0.576 0.829 -0.422 RESID 85 (D): -5.457 -0.140 -0.903 -0.914 -0.227 -0.183 RESID 86 (V): -3.961 0.177 0.044 -0.564 0.705 -0.453 RESID 87 (I): -7.137 0.690 1.424 -3.499 3.664 -0.406 RESID 88 (S): 0.079 0.173 ----- 0.810 -1.643 0.196 RESID 89 (H): -0.302 0.154 -0.887 -2.707 2.890 0.204 RESID 90 (I): 2.257 0.859 ----- -3.979 7.617 -0.561 RESID 91 (P): ----- -1.315 -2.075 1.101 0.329 ----- RESID 92 (V): -4.586 -0.064 -0.005 -0.211 0.077 -0.578 RESID 93 (L): 2.454 0.025 1.936 -0.215 2.169 -0.976 RESID 94 (C): -1.454 -0.363 0.995 2.121 -0.438 0.222 RESID 95 (E): 0.993 -0.659 3.565 1.464 -0.685 0.305 RESID 96 (D): 1.234 -0.077 0.660 1.501 -0.240 0.481 RESID 97 (H): 0.202 -0.260 -0.212 1.995 -1.187 -0.250 RESID 98 (S): 2.268 -0.028 -0.634 0.666 0.195 0.380 RESID 99 (V): 1.805 0.079 -0.810 -3.380 2.122 1.153 RESID 100 (P): ----- -0.184 -1.824 0.128 2.075 ----- RESID 101 (Y): -9.324 1.124 -3.050 -2.434 1.091 -1.769 RESID 102 (I): -13.592 0.308 -1.386 -3.343 1.438 -0.829 RESID 103 (F): -1.381 0.559 2.568 1.670 -1.298 0.092 RESID 104 (I): -2.018 -1.520 1.266 -0.126 -2.595 0.022 RESID 105 (P): ----- -0.635 1.172 1.990 5.873 ----- RESID 106 (S): -3.999 -0.508 0.549 1.608 -1.084 -0.334 RESID 107 (K): -6.720 0.300 ----- -1.516 -1.197 -0.268 RESID 108 (Q): 4.470 -0.061 ----- -0.285 0.207 -0.118 RESID 109 (D): 0.210 0.003 -0.142 ----- ----- 0.463 RESID 110 (L): 0.022 -0.076 -0.186 -1.544 -0.487 -0.480 RESID 111 (G): 0.029 ----- -0.258 0.107 ----- -0.469 RESID 112 (A): -1.208 -0.084 0.534 -0.425 0.548 0.061 RESID 113 (A): 0.899 0.054 -1.228 -0.668 -0.348 -0.044 RESID 114 (G): -0.837 ----- ----- -0.297 ----- -0.410 RESID 115 (A): ----- -0.490 0.597 1.271 0.068 ----- RESID 116 (T): 0.649 0.744 ----- -7.001 -3.973 -0.309 RESID 119 (P): ----- -0.499 ----- ----- -0.781 ----- RESID 120 (T): 7.567 ----- 1.405 ----- 1.411 -0.013 RESID 121 (S): 0.943 -0.298 -0.686 1.056 0.380 -1.061 RESID 122 (V): -2.057 0.593 -1.565 -1.604 -0.145 -0.140 RESID 123 (V): -5.684 0.468 -0.951 -1.555 -0.004 0.138 RESID 124 (F): -2.230 0.375 -0.125 -3.313 -0.029 -0.164 RESID 125 (I): -0.049 -0.023 -1.631 1.959 2.056 0.064 RESID 126 (V): 4.740 -0.163 0.239 0.475 -0.732 -0.357 RESID 127 (P): ----- -0.588 0.547 1.152 -0.147 ----- RESID 128 (G): -4.326 ----- ----- 0.165 ----- -0.609 RESID 129 (S): 1.699 -0.293 6.674 1.255 ----- 0.342 RESID 130 (N): -1.441 -0.615 2.946 2.140 4.014 -0.436 RESID 131 (K): 1.160 -0.098 1.096 1.173 -2.612 -0.149 RESID 132 (K): -1.553 ----- -1.212 0.644 -2.611 0.127 RESID 133 (K): ----- -0.121 -0.244 0.756 1.003 ----- RESID 134 (D): 1.905 0.064 0.358 0.009 0.278 0.765 RESID 135 (G): 1.039 ----- 0.267 1.101 ----- 0.547 RESID 136 (K): 0.364 -0.099 -1.328 0.657 -1.173 -0.247 RESID 137 (N): 2.699 -0.080 2.159 0.014 -1.170 0.550 RESID 138 (K): 2.989 0.224 ----- -1.369 2.533 -0.408 RESID 139 (E): 0.925 ----- ----- -1.685 0.846 -0.319 RESID 141 (E): 2.496 0.174 ----- 4.121 2.877 -0.437 RESID 142 (Y): -3.363 0.705 -2.102 -3.119 1.387 -1.119 RESID 143 (K): 3.834 0.497 -0.652 0.383 0.278 -0.483 RESID 144 (E): -0.756 0.081 0.719 1.166 0.099 0.368 RESID 145 (S): -0.169 0.185 -0.412 0.128 0.202 0.217 RESID 146 (F): -0.254 -0.208 -0.833 2.455 1.065 0.334 RESID 147 (N): 0.589 0.104 0.970 -0.496 -0.447 0.223 RESID 148 (E): -0.636 -0.017 0.606 0.475 0.541 -0.113 RESID 149 (V): 1.300 -0.185 -0.397 1.250 -0.077 -0.001 RESID 150 (V): -1.427 -0.306 -0.498 1.574 1.105 -0.072 RESID 151 (K): -0.313 0.077 0.329 0.280 0.640 -0.176 RESID 152 (E): 0.311 -0.102 0.651 1.115 0.583 -0.541 RESID 153 (V): 1.447 -0.241 0.701 2.716 0.394 0.826 RESID 154 (Q): 0.229 -0.169 1.489 1.726 -1.133 1.055 RESID 155 (A): -2.232 -0.639 2.570 1.248 -0.748 -0.307 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 108 Average Difference: 0.489 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 121 Average Difference: -0.008 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.523 ppm Count: 103 Average Difference: -0.161 +/- 1.522 ppm DATA CS_STAT_INFO CA RMS: 1.679 ppm Count: 113 Average Difference: -0.293 +/- 1.660 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 106 Average Difference: -0.468 +/- 1.613 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 108 Average Difference: 0.099 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 122.103 2.833 RESID 37 (K): HA 4.053 4.053 4.135 -0.082 RESID 37 (K): C 172.929 172.929 177.939 -5.010 RESID 37 (K): CA 60.975 60.975 58.664 2.311 RESID 37 (K): CB 32.607 32.607 32.394 0.213 RESID 37 (K): H 7.564 7.564 8.381 -0.817 RESID 38 (K): N 118.300 118.300 118.148 0.152 RESID 38 (K): HA 4.045 4.045 4.045 -0.000 RESID 38 (K): C 179.361 179.361 177.955 1.406 RESID 38 (K): CA 59.930 59.930 58.553 1.377 RESID 38 (K): CB 32.885 32.885 31.663 1.222 RESID 38 (K): H 8.234 8.234 8.236 -0.002 RESID 39 (L): N 122.081 122.081 121.403 0.678 RESID 39 (L): HA 4.135 4.135 3.854 0.281 RESID 39 (L): C 178.433 178.433 178.099 0.334 RESID 39 (L): CA 57.726 57.726 59.073 -1.347 RESID 39 (L): CB 40.588 40.588 41.663 -1.075 RESID 39 (L): H 7.856 7.856 7.610 0.246 RESID 40 (N): N 118.758 118.758 115.628 3.130 RESID 40 (N): HA 3.994 3.994 4.219 -0.225 RESID 40 (N): C 176.246 176.246 177.306 -1.060 RESID 40 (N): CA 57.843 57.843 56.425 1.418 RESID 40 (N): CB 40.430 40.430 38.139 2.292 RESID 40 (N): H 9.241 9.241 8.016 1.225 RESID 41 (K): N 115.665 115.665 119.977 -4.312 RESID 41 (K): HA 3.929 3.929 3.973 -0.044 RESID 41 (K): C 179.318 179.318 179.002 0.316 RESID 41 (K): CA 60.130 60.130 59.264 0.866 RESID 41 (K): CB 32.580 32.580 32.037 0.543 RESID 41 (K): H 7.239 7.239 7.357 -0.118 RESID 42 (K): N 119.038 119.038 118.916 0.122 RESID 42 (K): HA 4.037 4.037 4.078 -0.041 RESID 42 (K): C 180.428 180.428 179.405 1.023 RESID 42 (K): CA 60.178 60.178 58.864 1.314 RESID 42 (K): CB 33.670 33.670 32.199 1.471 RESID 42 (K): H 7.358 7.358 7.974 -0.616 RESID 43 (V): N 122.489 122.489 119.325 3.164 RESID 43 (V): HA 3.263 3.263 3.783 -0.520 RESID 43 (V): C 177.823 177.823 178.141 -0.318 RESID 43 (V): CA 67.836 67.836 67.103 0.733 RESID 43 (V): CB 31.523 31.523 31.503 0.020 RESID 43 (V): H 9.167 9.167 8.493 0.674 RESID 44 (L): N 119.740 119.740 118.497 1.243 RESID 44 (L): HA 3.964 3.964 4.051 -0.087 RESID 44 (L): C 179.700 179.700 178.699 1.001 RESID 44 (L): CA 58.742 58.742 58.546 0.196 RESID 44 (L): CB 41.239 41.239 40.984 0.255 RESID 44 (L): H 8.437 8.437 8.368 0.069 RESID 45 (K): N 119.832 119.832 119.662 0.170 RESID 45 (K): HA 4.013 4.013 4.071 -0.058 RESID 45 (K): C 178.847 178.847 178.965 -0.118 RESID 45 (K): CA 60.146 60.146 59.891 0.256 RESID 45 (K): CB 32.583 32.583 32.090 0.493 RESID 45 (K): H 7.857 7.857 8.222 -0.365 RESID 46 (T): N 116.695 116.695 117.661 -0.966 RESID 46 (T): HA 4.327 4.327 3.982 0.345 RESID 46 (T): C 176.211 176.211 176.167 0.044 RESID 46 (T): CA 68.237 68.237 67.639 0.598 RESID 46 (T): CB 68.312 68.312 68.788 -0.476 RESID 46 (T): H 7.796 7.796 7.948 -0.152 RESID 47 (V): N 122.013 122.013 121.371 0.642 RESID 47 (V): HA 3.235 3.235 3.532 -0.297 RESID 47 (V): C 177.909 177.909 176.831 1.078 RESID 47 (V): CA 67.838 67.838 65.888 1.950 RESID 47 (V): CB 31.706 31.706 31.736 -0.030 RESID 47 (V): H 8.762 8.762 8.145 0.617 RESID 48 (K): N 118.035 118.035 119.606 -1.571 RESID 48 (K): HA 3.828 3.828 3.967 -0.139 RESID 48 (K): CA 59.960 59.960 59.505 0.455 RESID 48 (K): CB 32.837 32.837 32.218 0.619 RESID 48 (K): H 7.492 7.492 7.926 -0.434 RESID 49 (K): N 120.565 120.565 116.862 3.703 RESID 49 (K): HA 3.952 3.952 4.104 -0.152 RESID 49 (K): C 179.608 179.608 179.212 0.396 RESID 49 (K): CA 59.950 59.950 58.491 1.459 RESID 49 (K): CB 33.723 33.723 32.417 1.306 RESID 49 (K): H 7.498 7.498 7.923 -0.425 RESID 50 (A): N 122.192 122.192 122.040 0.152 RESID 50 (A): HA 3.467 3.467 3.918 -0.451 RESID 50 (A): C 179.970 179.970 179.668 0.302 RESID 50 (A): CA 54.950 54.950 54.288 0.662 RESID 50 (A): CB 19.270 19.270 17.749 1.521 RESID 50 (A): H 8.529 8.529 7.967 0.562 RESID 51 (S): N 116.624 116.624 113.542 3.082 RESID 51 (S): HA 4.696 4.696 4.138 0.558 RESID 51 (S): C 178.705 178.705 176.020 2.685 RESID 51 (S): CA 62.206 62.206 61.060 1.146 RESID 51 (S): CB 62.918 62.918 63.079 -0.161 RESID 51 (S): H 8.542 8.542 8.040 0.502 RESID 52 (K): N 124.866 124.866 119.904 4.962 RESID 52 (K): HA 4.051 4.051 4.164 -0.113 RESID 52 (K): C 177.563 177.563 176.934 0.629 RESID 52 (K): CA 59.290 59.290 57.261 2.029 RESID 52 (K): CB 32.104 32.104 32.483 -0.379 RESID 52 (K): H 7.553 7.553 7.496 0.057 RESID 53 (A): N 118.801 118.801 121.200 -2.399 RESID 53 (A): HA 4.280 4.280 4.318 -0.038 RESID 53 (A): C 175.253 175.253 176.289 -1.036 RESID 53 (A): CA 52.222 52.222 51.683 0.539 RESID 53 (A): CB 19.566 19.566 19.672 -0.107 RESID 53 (A): H 7.092 7.092 7.539 -0.447 RESID 54 (K): N 112.119 112.119 115.800 -3.681 RESID 54 (K): HA 4.027 4.027 3.905 0.122 RESID 54 (K): C 177.191 177.191 175.156 2.035 RESID 54 (K): CA 57.435 57.435 56.897 0.538 RESID 54 (K): CB 28.420 28.420 30.486 -2.066 RESID 54 (K): H 7.644 7.644 7.538 0.106 RESID 55 (N): N 116.236 116.236 114.877 1.359 RESID 55 (N): HA 5.090 5.090 4.687 0.403 RESID 55 (N): C 173.176 173.176 175.325 -2.149 RESID 55 (N): CA 51.617 51.617 54.194 -2.577 RESID 55 (N): CB 40.642 40.642 40.032 0.609 RESID 55 (N): H 8.099 8.099 7.717 0.382 RESID 56 (V): N 115.268 115.268 119.467 -4.199 RESID 56 (V): HA 4.864 4.864 4.089 0.775 RESID 56 (V): C 175.526 175.526 174.943 0.583 RESID 56 (V): CA 61.314 61.314 62.488 -1.174 RESID 56 (V): CB 35.532 35.532 32.380 3.152 RESID 56 (V): H 7.621 7.621 7.872 -0.251 RESID 57 (K): N 126.903 126.903 128.900 -1.997 RESID 57 (K): HA 4.682 4.682 4.680 0.002 RESID 57 (K): C 175.564 175.564 175.090 0.474 RESID 57 (K): CA 54.694 54.694 54.923 -0.230 RESID 57 (K): CB 33.975 33.975 34.509 -0.534 RESID 57 (K): H 9.006 9.006 8.430 0.576 RESID 58 (R): N 122.053 122.053 123.587 -1.534 RESID 58 (R): HA 4.850 4.850 4.605 0.245 RESID 58 (R): C 176.136 176.136 176.714 -0.578 RESID 58 (R): CA 56.100 56.100 54.405 1.695 RESID 58 (R): CB 33.752 33.752 31.073 2.679 RESID 58 (R): H 8.994 8.994 8.728 0.266 RESID 59 (G): N 110.836 110.836 110.866 -0.030 RESID 59 (G): C 173.053 173.053 173.823 -0.770 RESID 59 (G): CA 45.028 45.028 44.289 0.739 RESID 59 (G): H 8.205 8.205 8.406 -0.201 RESID 60 (V): N 119.573 119.573 122.283 -2.710 RESID 60 (V): HA 4.117 4.117 3.594 0.523 RESID 60 (V): C 176.366 176.366 176.636 -0.270 RESID 60 (V): CA 67.542 67.542 65.440 2.102 RESID 60 (V): CB 32.147 32.147 32.069 0.078 RESID 60 (V): H 8.219 8.219 8.565 -0.346 RESID 61 (K): N 117.987 117.987 119.247 -1.260 RESID 61 (K): HA 3.896 3.896 4.001 -0.105 RESID 61 (K): C 180.230 180.230 178.544 1.686 RESID 61 (K): CA 60.492 60.492 60.206 0.286 RESID 61 (K): CB 32.356 32.356 31.934 0.422 RESID 61 (K): H 8.112 8.112 8.474 -0.362 RESID 62 (E): N 117.610 117.610 118.557 -0.947 RESID 62 (E): HA 3.937 3.937 4.032 -0.095 RESID 62 (E): C 180.103 180.103 178.931 1.172 RESID 62 (E): CA 59.119 59.119 59.417 -0.298 RESID 62 (E): CB 30.052 30.052 29.059 0.993 RESID 62 (E): H 8.493 8.493 7.679 0.814 RESID 63 (V): N 120.585 120.585 120.606 -0.021 RESID 63 (V): HA 3.478 3.478 3.810 -0.332 RESID 63 (V): C 176.970 176.970 178.062 -1.092 RESID 63 (V): CA 68.197 68.197 67.186 1.011 RESID 63 (V): CB 31.632 31.632 31.650 -0.018 RESID 63 (V): H 8.241 8.241 8.086 0.155 RESID 64 (V): N 118.622 118.622 119.508 -0.886 RESID 64 (V): HA 3.333 3.333 3.529 -0.196 RESID 64 (V): C 177.709 177.709 178.333 -0.624 RESID 64 (V): CA 67.751 67.751 66.952 0.799 RESID 64 (V): CB 31.553 31.553 31.372 0.181 RESID 64 (V): H 8.510 8.510 8.171 0.339 RESID 65 (K): N 118.138 118.138 119.455 -1.317 RESID 65 (K): HA 3.855 3.855 3.997 -0.141 RESID 65 (K): C 178.693 178.693 178.697 -0.004 RESID 65 (K): CA 59.986 59.986 59.707 0.279 RESID 65 (K): CB 32.800 32.800 32.157 0.643 RESID 65 (K): H 7.533 7.533 8.186 -0.653 RESID 66 (A): N 120.585 120.585 121.989 -1.404 RESID 66 (A): HA 4.049 4.049 4.162 -0.113 RESID 66 (A): C 179.745 179.745 178.801 0.944 RESID 66 (A): CA 55.288 55.288 54.535 0.753 RESID 66 (A): CB 19.207 19.207 18.300 0.907 RESID 66 (A): H 7.489 7.489 7.849 -0.360 RESID 67 (L): N 119.402 119.402 115.559 3.843 RESID 67 (L): HA 3.976 3.976 4.304 -0.328 RESID 67 (L): C 180.917 180.917 178.439 2.478 RESID 67 (L): CA 58.115 58.115 56.934 1.181 RESID 67 (L): CB 42.554 42.554 41.941 0.614 RESID 67 (L): H 8.332 8.332 7.668 0.664 RESID 68 (R): N 116.408 116.408 119.181 -2.773 RESID 68 (R): HA 3.787 3.787 4.169 -0.382 RESID 68 (R): C 178.472 178.472 178.064 0.408 RESID 68 (R): CA 59.581 59.581 58.404 1.177 RESID 68 (R): CB 29.946 29.946 30.639 -0.693 RESID 68 (R): H 8.147 8.147 8.125 0.022 RESID 69 (K): N 117.866 117.866 117.763 0.103 RESID 69 (K): HA 4.232 4.232 4.223 0.009 RESID 69 (K): C 177.005 177.005 176.999 0.006 RESID 69 (K): CA 56.788 56.788 57.085 -0.297 RESID 69 (K): CB 33.008 33.008 32.442 0.566 RESID 69 (K): H 7.606 7.606 8.206 -0.600 RESID 70 (G): N 106.799 106.799 105.223 1.576 RESID 70 (G): C 175.547 175.547 174.285 1.262 RESID 70 (G): CA 45.969 45.969 45.293 0.676 RESID 70 (G): H 7.678 7.678 8.115 -0.437 RESID 71 (E): N 119.492 119.492 120.949 -1.457 RESID 71 (E): HA 4.199 4.199 4.412 -0.213 RESID 71 (E): C 175.625 175.625 175.537 0.088 RESID 71 (E): CA 57.696 57.696 54.727 2.969 RESID 71 (E): CB 29.620 29.620 28.253 1.367 RESID 71 (E): H 7.686 7.686 8.313 -0.627 RESID 72 (K): N 118.433 118.433 123.523 -5.090 RESID 72 (K): HA 4.863 4.863 4.507 0.356 RESID 72 (K): C 175.983 175.983 175.639 0.344 RESID 72 (K): CA 54.299 54.299 54.256 0.043 RESID 72 (K): CB 35.140 35.140 34.548 0.592 RESID 72 (K): H 8.202 8.202 7.603 0.599 RESID 73 (G): N 104.719 104.719 107.757 -3.038 RESID 73 (G): C 172.071 172.071 173.177 -1.106 RESID 73 (G): CA 46.798 46.798 45.859 0.938 RESID 73 (G): H 7.214 7.214 8.856 -1.642 RESID 74 (L): N 125.471 125.471 123.013 2.458 RESID 74 (L): HA 4.992 4.992 4.964 0.028 RESID 74 (L): C 174.651 174.651 174.793 -0.142 RESID 74 (L): CA 54.686 54.686 54.832 -0.146 RESID 74 (L): CB 47.360 47.360 46.057 1.303 RESID 74 (L): H 8.930 8.930 8.147 0.783 RESID 75 (V): N 130.975 130.975 127.348 3.627 RESID 75 (V): HA 4.649 4.649 3.935 0.714 RESID 75 (V): C 173.868 173.868 175.521 -1.653 RESID 75 (V): CA 62.513 62.513 61.575 0.938 RESID 75 (V): CB 32.856 32.856 30.625 2.231 RESID 75 (V): H 8.549 8.549 8.789 -0.240 RESID 76 (V): N 127.452 127.452 128.626 -1.174 RESID 76 (V): HA 4.645 4.645 4.273 0.372 RESID 76 (V): C 173.931 173.931 175.474 -1.543 RESID 76 (V): CA 61.015 61.015 62.341 -1.326 RESID 76 (V): CB 33.844 33.844 31.200 2.644 RESID 76 (V): H 8.754 8.754 8.417 0.337 RESID 77 (I): N 126.301 126.301 128.273 -1.972 RESID 77 (I): HA 4.455 4.455 5.181 -0.726 RESID 77 (I): C 174.965 174.965 174.974 -0.009 RESID 77 (I): CA 59.842 59.842 57.718 2.124 RESID 77 (I): CB 40.257 40.257 40.731 -0.474 RESID 77 (I): H 8.530 8.530 8.984 -0.454 RESID 78 (A): N 128.716 128.716 129.753 -1.037 RESID 78 (A): HA 4.469 4.469 4.851 -0.382 RESID 78 (A): C 177.979 177.979 177.963 0.016 RESID 78 (A): CA 52.398 52.398 50.824 1.574 RESID 78 (A): CB 19.600 19.600 18.900 0.700 RESID 78 (A): H 8.538 8.538 8.249 0.289 RESID 79 (G): N 104.343 104.343 110.306 -5.963 RESID 79 (G): C 173.472 173.472 174.638 -1.166 RESID 79 (G): CA 46.239 46.239 46.566 -0.327 RESID 79 (G): H 9.090 9.090 8.275 0.815 RESID 80 (D): N 118.154 118.154 119.513 -1.359 RESID 80 (D): HA 4.855 4.855 4.620 0.235 RESID 80 (D): C 176.500 176.500 176.455 0.045 RESID 80 (D): CA 52.804 52.804 55.619 -2.815 RESID 80 (D): CB 39.410 39.410 41.475 -2.065 RESID 80 (D): H 8.603 8.603 8.373 0.230 RESID 81 (I): N 118.477 118.477 119.500 -1.023 RESID 81 (I): HA 4.073 4.073 4.273 -0.200 RESID 81 (I): C 173.822 173.822 174.812 -0.990 RESID 81 (I): CA 59.882 59.882 60.082 -0.200 RESID 81 (I): CB 39.136 39.136 38.245 0.892 RESID 81 (I): H 6.846 6.846 7.810 -0.964 RESID 82 (S): N 117.552 117.552 117.435 0.117 RESID 82 (S): HA 4.628 4.628 4.601 0.027 RESID 82 (S): C 176.920 176.920 173.861 3.059 RESID 82 (S): CA 55.444 55.444 56.890 -1.446 RESID 82 (S): CB 65.268 65.268 63.300 1.968 RESID 82 (S): H 7.774 7.774 7.495 0.279 RESID 83 (P): HA 4.259 4.259 4.428 -0.169 RESID 83 (P): CA 62.312 62.312 62.500 -0.188 RESID 83 (P): CB 30.564 30.564 32.165 -1.601 RESID 84 (A): N 122.207 122.207 119.451 2.756 RESID 84 (A): HA 3.978 3.978 4.225 -0.247 RESID 84 (A): C 178.699 178.699 178.190 0.509 RESID 84 (A): CA 54.704 54.704 53.802 0.902 RESID 84 (A): CB 19.393 19.393 18.958 0.435 RESID 84 (A): H 8.091 8.091 8.278 -0.187 RESID 85 (D): N 113.440 113.440 119.081 -5.641 RESID 85 (D): HA 4.338 4.338 4.471 -0.133 RESID 85 (D): C 177.723 177.723 178.288 -0.565 RESID 85 (D): CA 56.203 56.203 56.101 0.102 RESID 85 (D): CB 40.562 40.562 39.794 0.768 RESID 85 (D): H 8.148 8.148 8.280 -0.132 RESID 86 (V): N 116.604 116.604 116.100 0.504 RESID 86 (V): HA 3.925 3.925 3.773 0.152 RESID 86 (V): C 176.966 176.966 177.070 -0.104 RESID 86 (V): CA 65.241 65.241 65.618 -0.378 RESID 86 (V): CB 32.467 32.467 31.036 1.431 RESID 86 (V): H 7.538 7.538 8.030 -0.492 RESID 87 (I): N 108.211 108.211 118.820 -10.609 RESID 87 (I): HA 4.565 4.565 3.909 0.656 RESID 87 (I): C 178.116 178.116 176.851 1.265 RESID 87 (I): CA 60.165 60.165 63.425 -3.260 RESID 87 (I): CB 41.048 41.048 37.817 3.231 RESID 87 (I): H 7.283 7.283 7.959 -0.676 RESID 88 (S): N 116.088 116.088 113.514 2.574 RESID 88 (S): HA 4.538 4.538 4.488 0.050 RESID 88 (S): CA 61.852 61.852 59.287 2.565 RESID 88 (S): CB 62.604 62.604 63.916 -1.312 RESID 88 (S): H 7.845 7.845 7.991 -0.146 RESID 89 (H): N 121.004 121.004 120.902 0.102 RESID 89 (H): HA 4.590 4.590 4.615 -0.025 RESID 89 (H): C 176.530 176.530 176.633 -0.103 RESID 89 (H): CA 56.554 56.554 58.471 -1.917 RESID 89 (H): CB 33.261 33.261 31.163 2.098 RESID 89 (H): H 8.450 8.450 7.929 0.521 RESID 90 (I): N 123.909 123.909 121.783 2.126 RESID 90 (I): HA 4.583 4.583 3.626 0.957 RESID 90 (I): CA 62.230 62.230 65.849 -3.619 RESID 90 (I): CB 42.418 42.418 35.112 7.306 RESID 90 (I): H 8.142 8.142 8.087 0.055 RESID 91 (P): HA 2.974 2.974 4.236 -1.262 RESID 91 (P): C 177.132 177.132 179.083 -1.951 RESID 91 (P): CA 66.917 66.917 66.050 0.867 RESID 91 (P): CB 31.519 31.519 31.052 0.467 RESID 92 (V): N 114.761 114.761 118.647 -3.886 RESID 92 (V): HA 3.570 3.570 3.699 -0.129 RESID 92 (V): C 177.995 177.995 177.662 0.333 RESID 92 (V): CA 66.358 66.358 66.050 0.308 RESID 92 (V): CB 31.694 31.694 31.834 -0.140 RESID 92 (V): H 6.505 6.505 7.487 -0.982 RESID 93 (L): N 120.572 120.572 118.917 1.655 RESID 93 (L): HA 4.200 4.200 4.063 0.137 RESID 93 (L): C 180.452 180.452 178.543 1.909 RESID 93 (L): CA 57.938 57.938 58.032 -0.094 RESID 93 (L): CB 43.394 43.394 40.970 2.424 RESID 93 (L): H 7.432 7.432 8.214 -0.782 RESID 94 (C): N 117.330 117.330 118.700 -1.370 RESID 94 (C): HA 3.827 3.827 4.273 -0.446 RESID 94 (C): C 177.986 177.986 176.842 1.144 RESID 94 (C): CA 65.483 65.483 62.220 3.263 RESID 94 (C): CB 26.552 26.552 27.311 -0.758 RESID 94 (C): H 8.423 8.423 8.036 0.387 RESID 95 (E): N 120.766 120.766 117.948 2.818 RESID 95 (E): HA 3.512 3.512 4.208 -0.696 RESID 95 (E): C 180.736 180.736 177.538 3.198 RESID 95 (E): CA 59.909 59.909 58.568 1.341 RESID 95 (E): CB 29.108 29.108 29.395 -0.287 RESID 95 (E): H 8.237 8.237 7.958 0.279 RESID 96 (D): N 120.591 120.591 118.232 2.359 RESID 96 (D): HA 4.311 4.311 4.483 -0.172 RESID 96 (D): C 178.004 178.004 177.198 0.806 RESID 96 (D): CA 57.549 57.549 56.289 1.260 RESID 96 (D): CB 41.083 41.083 41.717 -0.634 RESID 96 (D): H 8.345 8.345 7.873 0.472 RESID 97 (H): N 115.844 115.844 115.149 0.695 RESID 97 (H): HA 4.575 4.575 4.862 -0.287 RESID 97 (H): C 173.728 173.728 174.632 -0.904 RESID 97 (H): CA 57.418 57.418 55.931 1.487 RESID 97 (H): CB 30.067 30.067 32.432 -2.365 RESID 97 (H): H 7.663 7.663 7.890 -0.227 RESID 98 (S): N 114.813 114.813 115.367 -0.554 RESID 98 (S): HA 4.097 4.097 4.175 -0.078 RESID 98 (S): C 173.789 173.789 173.587 0.202 RESID 98 (S): CA 59.255 59.255 58.833 0.422 RESID 98 (S): CB 61.602 61.602 61.891 -0.289 RESID 98 (S): H 7.861 7.861 8.177 -0.316 RESID 99 (V): N 123.227 123.227 122.809 0.418 RESID 99 (V): HA 4.157 4.157 4.500 -0.343 RESID 99 (V): C 174.345 174.345 174.714 -0.369 RESID 99 (V): CA 58.923 58.923 59.717 -0.793 RESID 99 (V): CB 35.133 35.133 33.946 1.187 RESID 99 (V): H 8.603 8.603 7.766 0.837 RESID 100 (P): HA 4.260 4.260 4.472 -0.212 RESID 100 (P): C 173.335 173.335 175.158 -1.823 RESID 100 (P): CA 63.165 63.165 63.041 0.124 RESID 100 (P): CB 32.083 32.083 29.947 2.136 RESID 101 (Y): N 114.840 114.840 124.019 -9.179 RESID 101 (Y): HA 5.900 5.900 4.770 1.130 RESID 101 (Y): C 170.503 170.503 173.574 -3.071 RESID 101 (Y): CA 53.986 53.986 56.543 -2.557 RESID 101 (Y): CB 41.998 41.998 40.858 1.140 RESID 101 (Y): H 6.219 6.219 8.000 -1.781 RESID 102 (I): N 112.118 112.118 125.373 -13.255 RESID 102 (I): HA 4.488 4.488 4.134 0.354 RESID 102 (I): C 171.963 171.963 173.377 -1.414 RESID 102 (I): CA 55.343 55.343 58.562 -3.219 RESID 102 (I): CB 43.317 43.317 41.854 1.463 RESID 102 (I): H 7.954 7.954 8.688 -0.734 RESID 103 (F): N 122.272 122.272 122.871 -0.599 RESID 103 (F): HA 5.945 5.945 5.281 0.664 RESID 103 (F): C 176.374 176.374 174.008 2.366 RESID 103 (F): CA 56.520 56.520 54.935 1.585 RESID 103 (F): CB 40.518 40.518 41.459 -0.941 RESID 103 (F): H 8.087 8.087 7.835 0.252 RESID 104 (I): N 114.672 114.672 116.700 -2.028 RESID 104 (I): HA 2.991 2.991 4.554 -1.563 RESID 104 (I): C 175.387 175.387 174.066 1.321 RESID 104 (I): CA 57.903 57.903 58.276 -0.373 RESID 104 (I): CB 38.207 38.207 40.091 -1.884 RESID 104 (I): H 8.847 8.847 9.023 -0.176 RESID 105 (P): HA 3.918 3.918 4.706 -0.788 RESID 105 (P): C 177.442 177.442 176.008 1.434 RESID 105 (P): CA 64.823 64.823 63.252 1.571 RESID 105 (P): CB 35.906 35.906 30.566 5.340 RESID 106 (S): N 113.113 113.113 118.049 -4.936 RESID 106 (S): HA 4.261 4.261 4.647 -0.386 RESID 106 (S): C 175.111 175.111 174.534 0.577 RESID 106 (S): CA 60.111 60.111 57.826 2.285 RESID 106 (S): CB 63.687 63.687 64.350 -0.663 RESID 106 (S): H 7.904 7.904 8.076 -0.172 RESID 107 (K): N 119.830 119.830 126.955 -7.125 RESID 107 (K): HA 4.187 4.187 3.911 0.276 RESID 107 (K): CA 58.783 58.783 60.023 -1.240 RESID 107 (K): CB 30.951 30.951 32.425 -1.474 RESID 107 (K): H 8.314 8.314 8.832 -0.518 RESID 108 (Q): N 123.860 123.860 118.433 5.427 RESID 108 (Q): HA 4.001 4.001 4.020 -0.019 RESID 108 (Q): CA 58.831 58.831 59.344 -0.513 RESID 108 (Q): CB 28.451 28.451 28.548 -0.097 RESID 108 (Q): H 8.510 8.510 8.493 0.017 RESID 109 (D): N 121.145 121.145 120.443 0.702 RESID 109 (D): HA 4.389 4.389 4.337 0.052 RESID 109 (D): C 178.552 178.552 178.724 -0.172 RESID 109 (D): H 7.966 7.966 7.781 0.185 RESID 110 (L): N 121.098 121.098 120.882 0.216 RESID 110 (L): HA 3.955 3.955 3.984 -0.029 RESID 110 (L): C 178.953 178.953 178.765 0.188 RESID 110 (L): CA 56.538 56.538 58.276 -1.738 RESID 110 (L): CB 40.845 40.845 41.861 -1.016 RESID 110 (L): H 7.932 7.932 8.319 -0.387 RESID 111 (G): N 105.659 105.659 105.808 -0.149 RESID 111 (G): C 175.510 175.510 175.819 -0.309 RESID 111 (G): CA 47.037 47.037 46.751 0.286 RESID 111 (G): H 8.006 8.006 8.514 -0.508 RESID 112 (A): N 122.987 122.987 123.889 -0.902 RESID 112 (A): HA 4.112 4.112 4.199 -0.088 RESID 112 (A): C 179.350 179.350 178.362 0.988 RESID 112 (A): CA 53.930 53.930 54.348 -0.418 RESID 112 (A): CB 18.727 18.727 18.179 0.548 RESID 112 (A): H 7.824 7.824 8.195 -0.371 RESID 113 (A): N 121.466 121.466 120.016 1.450 RESID 113 (A): HA 4.189 4.189 4.210 -0.021 RESID 113 (A): C 177.368 177.368 178.920 -1.552 RESID 113 (A): CA 53.750 53.750 54.290 -0.540 RESID 113 (A): CB 19.231 19.231 19.682 -0.451 RESID 113 (A): H 7.785 7.785 7.813 -0.028 RESID 114 (G): N 104.016 104.016 105.364 -1.348 RESID 114 (G): CA 45.256 45.256 45.613 -0.357 RESID 114 (G): H 7.742 7.742 8.281 -0.539 RESID 115 (A): HA 4.100 4.100 4.580 -0.480 RESID 115 (A): C 176.526 176.526 176.163 0.363 RESID 115 (A): CA 53.482 53.482 52.297 1.185 RESID 115 (A): CB 19.825 19.825 20.180 -0.355 RESID 116 (T): N 116.236 116.236 115.058 1.178 RESID 116 (T): HA 4.718 4.718 3.944 0.774 RESID 116 (T): CA 57.275 57.275 64.455 -7.180 RESID 116 (T): CB 64.878 64.878 68.968 -4.090 RESID 116 (T): H 8.068 8.068 8.417 -0.349 RESID 119 (P): HA 4.072 4.072 4.515 -0.443 RESID 119 (P): CB 32.154 32.154 32.327 -0.173 RESID 120 (T): N 119.680 119.680 114.358 5.322 RESID 120 (T): C 175.333 175.333 174.441 0.892 RESID 120 (T): CB 71.769 71.769 71.816 -0.047 RESID 120 (T): H 8.002 8.002 8.186 -0.184 RESID 121 (S): N 115.589 115.589 118.991 -3.402 RESID 121 (S): HA 4.325 4.325 4.414 -0.089 RESID 121 (S): C 172.929 172.929 174.262 -1.333 RESID 121 (S): CA 59.722 59.722 59.621 0.101 RESID 121 (S): CB 64.608 64.608 63.468 1.140 RESID 121 (S): H 7.335 7.335 8.674 -1.339 RESID 122 (V): N 116.044 116.044 116.615 -0.571 RESID 122 (V): HA 5.200 5.200 4.518 0.682 RESID 122 (V): C 172.465 172.465 174.161 -1.696 RESID 122 (V): CA 59.819 59.819 60.752 -0.933 RESID 122 (V): CB 33.368 33.368 32.669 0.699 RESID 122 (V): H 7.152 7.152 7.491 -0.339 RESID 123 (V): N 119.350 119.350 125.552 -6.202 RESID 123 (V): HA 5.091 5.091 4.751 0.340 RESID 123 (V): C 173.214 173.214 174.192 -0.978 RESID 123 (V): CA 59.219 59.219 60.382 -1.163 RESID 123 (V): CB 36.362 36.362 35.962 0.400 RESID 123 (V): H 8.851 8.851 8.781 0.070 RESID 124 (F): N 122.568 122.568 124.893 -2.325 RESID 124 (F): HA 5.613 5.613 5.217 0.396 RESID 124 (F): C 174.887 174.887 175.009 -0.122 RESID 124 (F): CA 52.961 52.961 56.259 -3.298 RESID 124 (F): CB 42.788 42.788 42.963 -0.175 RESID 124 (F): H 9.051 9.051 9.236 -0.185 RESID 125 (I): N 127.707 127.707 127.841 -0.134 RESID 125 (I): HA 4.264 4.264 4.349 -0.085 RESID 125 (I): C 173.870 173.870 175.317 -1.447 RESID 125 (I): CA 61.789 61.789 60.084 1.705 RESID 125 (I): CB 39.785 39.785 37.537 2.248 RESID 125 (I): H 9.477 9.477 9.383 0.094 RESID 126 (V): N 126.579 126.579 121.269 5.310 RESID 126 (V): HA 4.566 4.566 4.824 -0.258 RESID 126 (V): C 173.829 173.829 173.529 0.300 RESID 126 (V): CA 58.701 58.701 58.076 0.625 RESID 126 (V): CB 32.989 32.989 34.575 -1.586 RESID 126 (V): H 8.149 8.149 8.901 -0.752 RESID 127 (P): HA 4.035 4.035 4.647 -0.612 RESID 127 (P): C 177.766 177.766 176.581 1.185 RESID 127 (P): CA 63.684 63.684 62.877 0.807 RESID 127 (P): CB 32.178 32.178 32.138 0.041 RESID 128 (G): N 108.618 108.618 111.387 -2.769 RESID 128 (G): CA 45.787 45.787 44.824 0.963 RESID 128 (G): H 7.970 7.970 8.379 -0.409 RESID 129 (S): N 113.620 113.620 119.106 -5.486 RESID 129 (S): HA 4.317 4.317 4.235 0.082 RESID 129 (S): C 180.379 180.379 174.704 5.675 RESID 129 (S): CA 58.566 58.566 59.621 -1.055 RESID 129 (S): H 7.952 7.952 8.344 -0.392 RESID 130 (N): N 120.775 120.775 124.121 -3.346 RESID 130 (N): HA 3.964 3.964 4.706 -0.742 RESID 130 (N): C 178.664 178.664 177.217 1.447 RESID 130 (N): CA 57.689 57.689 54.703 2.986 RESID 130 (N): CB 42.288 42.288 38.791 3.497 RESID 130 (N): H 8.300 8.300 8.635 -0.335 RESID 131 (K): N 119.316 119.316 121.209 -1.893 RESID 131 (K): HA 4.095 4.095 4.118 -0.023 RESID 131 (K): C 178.290 178.290 177.819 0.471 RESID 131 (K): CA 59.062 59.062 59.377 -0.315 RESID 131 (K): CB 29.745 29.745 32.022 -2.277 RESID 131 (K): H 7.896 7.896 8.417 -0.521 RESID 132 (K): N 117.523 117.523 117.649 -0.126 RESID 132 (K): C 176.927 176.927 178.928 -2.001 RESID 132 (K): CA 58.555 58.555 58.402 0.153 RESID 132 (K): CB 30.578 30.578 31.640 -1.062 RESID 132 (K): H 7.791 7.791 8.307 -0.516 RESID 133 (K): HA 4.236 4.236 4.274 -0.038 RESID 133 (K): C 176.606 176.606 177.585 -0.979 RESID 133 (K): CA 57.225 57.225 59.165 -1.940 RESID 133 (K): CB 33.151 33.151 32.278 0.873 RESID 134 (D): N 120.311 120.311 117.706 2.605 RESID 134 (D): HA 4.584 4.584 4.736 -0.152 RESID 134 (D): C 176.899 176.899 175.559 1.340 RESID 134 (D): CA 54.402 54.402 53.380 1.022 RESID 134 (D): CB 41.568 41.568 41.397 0.171 RESID 134 (D): H 8.267 8.267 7.866 0.401 RESID 135 (G): N 108.751 108.751 107.018 1.733 RESID 135 (G): C 174.683 174.683 173.695 0.988 RESID 135 (G): CA 45.985 45.985 44.266 1.719 RESID 135 (G): H 8.235 8.235 7.462 0.773 RESID 136 (K): N 120.306 120.306 122.412 -2.106 RESID 136 (K): HA 4.279 4.279 4.132 0.147 RESID 136 (K): C 175.145 175.145 175.596 -0.451 RESID 136 (K): CA 56.875 56.875 56.738 0.137 RESID 136 (K): CB 32.987 32.987 30.546 2.441 RESID 136 (K): H 8.148 8.148 8.504 -0.356 RESID 137 (N): N 118.958 118.958 121.484 -2.526 RESID 137 (N): HA 4.707 4.707 4.845 -0.138 RESID 137 (N): C 175.849 175.849 175.354 0.495 RESID 137 (N): CA 53.816 53.816 52.958 0.858 RESID 137 (N): CB 39.070 39.070 41.154 -2.084 RESID 137 (N): H 8.406 8.406 7.829 0.577 RESID 138 (K): N 121.782 121.782 120.236 1.546 RESID 138 (K): HA 4.255 4.255 4.172 0.083 RESID 138 (K): CA 56.641 56.641 58.261 -1.621 RESID 138 (K): CB 32.911 32.911 32.133 0.778 RESID 138 (K): H 8.316 8.316 8.731 -0.415 RESID 139 (E): N 121.053 121.053 120.580 0.473 RESID 139 (E): CA 57.449 57.449 59.768 -2.319 RESID 139 (E): CB 29.983 29.983 29.045 0.938 RESID 139 (E): H 8.459 8.459 8.356 0.103 RESID 141 (E): N 122.191 122.191 119.618 2.573 RESID 141 (E): HA 4.268 4.268 4.052 0.216 RESID 141 (E): CA 64.025 64.025 59.235 4.790 RESID 141 (E): CB 32.117 32.117 29.349 2.768 RESID 141 (E): H 8.291 8.291 8.632 -0.341 RESID 142 (Y): N 115.802 115.802 121.464 -5.662 RESID 142 (Y): HA 4.996 4.996 4.049 0.947 RESID 142 (Y): C 175.381 175.381 177.284 -1.903 RESID 142 (Y): CA 57.581 57.581 61.533 -3.952 RESID 142 (Y): CB 39.533 39.533 38.262 1.271 RESID 142 (Y): H 7.344 7.344 8.729 -1.385 RESID 143 (K): N 123.473 123.473 119.305 4.168 RESID 143 (K): HA 3.628 3.628 3.422 0.206 RESID 143 (K): C 177.659 177.659 178.570 -0.911 RESID 143 (K): CA 59.988 59.988 59.285 0.703 RESID 143 (K): CB 32.294 32.294 31.938 0.356 RESID 143 (K): H 7.376 7.376 8.453 -1.077 RESID 144 (E): N 118.799 118.799 118.767 0.032 RESID 144 (E): HA 4.048 4.048 4.000 0.048 RESID 144 (E): C 179.583 179.583 178.931 0.652 RESID 144 (E): CA 60.200 60.200 59.744 0.456 RESID 144 (E): CB 29.237 29.237 29.607 -0.370 RESID 144 (E): H 8.558 8.558 8.160 0.398 RESID 145 (S): N 116.121 116.121 116.053 0.068 RESID 145 (S): HA 4.319 4.319 4.181 0.138 RESID 145 (S): C 176.522 176.522 176.752 -0.230 RESID 145 (S): CA 61.990 61.990 62.161 -0.171 RESID 145 (S): CB 63.293 63.293 63.019 0.274 RESID 145 (S): H 8.094 8.094 8.134 -0.040 RESID 146 (F): N 122.311 122.311 122.783 -0.472 RESID 146 (F): HA 4.021 4.021 4.157 -0.136 RESID 146 (F): C 176.001 176.001 176.650 -0.649 RESID 146 (F): CA 62.504 62.504 60.203 2.301 RESID 146 (F): CB 39.861 39.861 38.594 1.267 RESID 146 (F): H 8.536 8.536 8.717 -0.181 RESID 147 (N): N 117.908 117.908 117.466 0.442 RESID 147 (N): HA 4.252 4.252 4.149 0.103 RESID 147 (N): C 178.315 178.315 177.335 0.980 RESID 147 (N): CA 56.226 56.226 56.634 -0.408 RESID 147 (N): CB 37.990 37.990 38.282 -0.292 RESID 147 (N): H 8.795 8.795 8.615 0.180 RESID 148 (E): N 119.868 119.868 120.079 -0.211 RESID 148 (E): HA 4.024 4.024 4.073 -0.049 RESID 148 (E): C 179.410 179.410 178.713 0.697 RESID 148 (E): CA 59.710 59.710 59.235 0.475 RESID 148 (E): CB 30.063 30.063 29.719 0.344 RESID 148 (E): H 7.764 7.764 7.792 -0.028 RESID 149 (V): N 119.684 119.684 117.399 2.285 RESID 149 (V): HA 3.544 3.544 3.632 -0.088 RESID 149 (V): C 177.613 177.613 178.318 -0.705 RESID 149 (V): CA 66.977 66.977 66.071 0.906 RESID 149 (V): CB 30.605 30.605 31.418 -0.813 RESID 149 (V): H 7.973 7.973 7.963 0.010 RESID 150 (V): N 119.782 119.782 121.127 -1.345 RESID 150 (V): HA 3.164 3.164 3.434 -0.270 RESID 150 (V): C 177.499 177.499 177.854 -0.355 RESID 150 (V): CA 68.301 68.301 66.037 2.264 RESID 150 (V): CB 31.483 31.483 30.581 0.902 RESID 150 (V): H 8.452 8.452 8.334 0.118 RESID 151 (K): N 118.842 118.842 119.090 -0.248 RESID 151 (K): HA 4.024 4.024 3.832 0.192 RESID 151 (K): C 179.862 179.862 178.830 1.032 RESID 151 (K): CA 59.947 59.947 60.111 -0.164 RESID 151 (K): CB 32.481 32.481 32.042 0.439 RESID 151 (K): H 7.595 7.595 7.777 -0.182 RESID 152 (E): N 120.243 120.243 120.168 0.075 RESID 152 (E): HA 4.052 4.052 4.029 0.023 RESID 152 (E): C 179.528 179.528 178.353 1.175 RESID 152 (E): CA 60.178 60.178 59.468 0.710 RESID 152 (E): CB 29.949 29.949 29.811 0.138 RESID 152 (E): H 7.513 7.513 8.047 -0.534 RESID 153 (V): N 120.596 120.596 119.269 1.327 RESID 153 (V): HA 3.464 3.464 3.729 -0.265 RESID 153 (V): C 177.984 177.984 177.461 0.523 RESID 153 (V): CA 68.047 68.047 65.085 2.962 RESID 153 (V): CB 32.056 32.056 31.630 0.426 RESID 153 (V): H 8.649 8.649 7.898 0.751 RESID 154 (Q): N 118.317 118.317 118.075 0.242 RESID 154 (Q): HA 3.986 3.986 4.166 -0.180 RESID 154 (Q): C 178.984 178.984 177.392 1.592 RESID 154 (Q): CA 59.716 59.716 58.017 1.699 RESID 154 (Q): CB 28.261 28.261 29.400 -1.139 RESID 154 (Q): H 8.947 8.947 7.971 0.976 RESID 155 (A): N 120.688 120.688 122.992 -2.304 RESID 155 (A): HA 3.484 3.484 4.144 -0.660 RESID 155 (A): C 180.759 180.759 178.132 2.627 RESID 155 (A): CA 55.257 55.257 53.902 1.355 RESID 155 (A): CB 18.446 18.446 19.252 -0.806 RESID 155 (A): H 7.494 7.494 7.731 -0.237 N HA C CA CB H RESID 38 (K): 0.152 -0.000 1.406 1.377 1.222 -0.002 RESID 39 (L): 0.678 0.281 0.334 -1.347 -1.075 0.246 RESID 40 (N): 3.130 -0.225 -1.060 1.418 2.292 1.225 RESID 41 (K): -4.312 -0.044 0.316 0.866 0.543 -0.118 RESID 42 (K): 0.122 -0.041 1.023 1.314 1.471 -0.616 RESID 43 (V): 3.164 -0.520 -0.318 0.733 0.020 0.674 RESID 44 (L): 1.243 -0.087 1.001 0.196 0.255 0.069 RESID 45 (K): 0.170 -0.058 -0.118 0.256 0.493 -0.365 RESID 46 (T): -0.966 0.345 0.044 0.598 -0.476 -0.152 RESID 47 (V): 0.642 -0.297 1.078 1.950 -0.030 0.617 RESID 48 (K): -1.571 -0.139 ----- 0.455 0.619 -0.434 RESID 49 (K): 3.703 -0.152 0.396 1.459 1.306 -0.425 RESID 50 (A): 0.152 -0.451 0.302 0.662 1.521 0.562 RESID 51 (S): 3.082 0.558 2.685 1.146 -0.161 0.502 RESID 52 (K): 4.962 -0.113 0.629 2.029 -0.379 0.057 RESID 53 (A): -2.399 -0.038 -1.036 0.539 -0.107 -0.447 RESID 54 (K): -3.681 0.122 2.035 0.538 -2.066 0.106 RESID 55 (N): 1.359 0.403 -2.149 -2.577 0.609 0.382 RESID 56 (V): -4.199 0.775 0.583 -1.174 3.152 -0.251 RESID 57 (K): -1.997 0.002 0.474 -0.230 -0.534 0.576 RESID 58 (R): -1.534 0.245 -0.578 1.695 2.679 0.266 RESID 59 (G): -0.030 ----- -0.770 0.739 ----- -0.201 RESID 60 (V): -2.710 0.523 -0.270 2.102 0.078 -0.346 RESID 61 (K): -1.260 -0.105 1.686 0.286 0.422 -0.362 RESID 62 (E): -0.947 -0.095 1.172 -0.298 0.993 0.814 RESID 63 (V): -0.021 -0.332 -1.092 1.011 -0.018 0.155 RESID 64 (V): -0.886 -0.196 -0.624 0.799 0.181 0.339 RESID 65 (K): -1.317 -0.141 -0.004 0.279 0.643 -0.653 RESID 66 (A): -1.404 -0.113 0.944 0.753 0.907 -0.360 RESID 67 (L): 3.843 -0.328 2.478 1.181 0.614 0.664 RESID 68 (R): -2.773 -0.382 0.408 1.177 -0.693 0.022 RESID 69 (K): 0.103 0.009 0.006 -0.297 0.566 -0.600 RESID 70 (G): 1.576 ----- 1.262 0.676 ----- -0.437 RESID 71 (E): -1.457 -0.213 0.088 2.969 1.367 -0.627 RESID 72 (K): -5.090 0.356 0.344 0.043 0.592 0.599 RESID 73 (G): -3.038 ----- -1.106 0.938 ----- -1.642 RESID 74 (L): 2.458 0.028 -0.142 -0.146 1.303 0.783 RESID 75 (V): 3.627 0.714 -1.653 0.938 2.231 -0.240 RESID 76 (V): -1.174 0.372 -1.543 -1.326 2.644 0.337 RESID 77 (I): -1.972 -0.726 -0.009 2.124 -0.474 -0.454 RESID 78 (A): -1.037 -0.382 0.016 1.574 0.700 0.289 RESID 79 (G): -5.963 ----- -1.166 -0.327 ----- 0.815 RESID 80 (D): -1.359 0.235 0.045 -2.815 -2.065 0.230 RESID 81 (I): -1.023 -0.200 -0.990 -0.200 0.892 -0.964 RESID 82 (S): 0.117 0.027 3.059 -1.446 1.968 0.279 RESID 83 (P): ----- -0.169 ----- -0.188 -1.601 ----- RESID 84 (A): 2.756 -0.247 0.509 0.902 0.435 -0.187 RESID 85 (D): -5.641 -0.133 -0.565 0.102 0.768 -0.132 RESID 86 (V): 0.504 0.152 -0.104 -0.378 1.431 -0.492 RESID 87 (I): -10.609 0.656 1.265 -3.260 3.231 -0.676 RESID 88 (S): 2.574 0.050 ----- 2.565 -1.312 -0.146 RESID 89 (H): 0.102 -0.025 -0.103 -1.917 2.098 0.521 RESID 90 (I): 2.126 0.957 ----- -3.619 7.306 0.055 RESID 91 (P): ----- -1.262 -1.951 0.867 0.467 ----- RESID 92 (V): -3.886 -0.129 0.333 0.308 -0.140 -0.982 RESID 93 (L): 1.655 0.137 1.909 -0.094 2.424 -0.782 RESID 94 (C): -1.370 -0.446 1.144 3.263 -0.758 0.387 RESID 95 (E): 2.818 -0.696 3.198 1.341 -0.287 0.279 RESID 96 (D): 2.359 -0.172 0.806 1.260 -0.634 0.472 RESID 97 (H): 0.695 -0.287 -0.904 1.487 -2.365 -0.227 RESID 98 (S): -0.554 -0.078 0.202 0.422 -0.289 -0.316 RESID 99 (V): 0.418 -0.343 -0.369 -0.793 1.187 0.837 RESID 100 (P): ----- -0.212 -1.823 0.124 2.136 ----- RESID 101 (Y): -9.179 1.130 -3.071 -2.557 1.140 -1.781 RESID 102 (I): -13.255 0.354 -1.414 -3.219 1.463 -0.734 RESID 103 (F): -0.599 0.664 2.366 1.585 -0.941 0.252 RESID 104 (I): -2.028 -1.563 1.321 -0.373 -1.884 -0.176 RESID 105 (P): ----- -0.788 1.434 1.571 5.340 ----- RESID 106 (S): -4.936 -0.386 0.577 2.285 -0.663 -0.172 RESID 107 (K): -7.125 0.276 ----- -1.240 -1.474 -0.518 RESID 108 (Q): 5.427 -0.019 ----- -0.513 -0.097 0.017 RESID 109 (D): 0.702 0.052 -0.172 ----- ----- 0.185 RESID 110 (L): 0.216 -0.029 0.188 -1.738 -1.016 -0.387 RESID 111 (G): -0.149 ----- -0.309 0.286 ----- -0.508 RESID 112 (A): -0.902 -0.088 0.988 -0.418 0.548 -0.371 RESID 113 (A): 1.450 -0.021 -1.552 -0.540 -0.451 -0.028 RESID 114 (G): -1.348 ----- ----- -0.357 ----- -0.539 RESID 115 (A): ----- -0.480 0.363 1.185 -0.355 ----- RESID 116 (T): 1.178 0.774 ----- -7.180 -4.090 -0.349 RESID 119 (P): ----- -0.443 ----- ----- -0.173 ----- RESID 120 (T): 5.322 ----- 0.892 ----- -0.047 -0.184 RESID 121 (S): -3.402 -0.089 -1.333 0.101 1.140 -1.339 RESID 122 (V): -0.571 0.682 -1.696 -0.933 0.699 -0.339 RESID 123 (V): -6.202 0.340 -0.978 -1.163 0.400 0.070 RESID 124 (F): -2.325 0.396 -0.122 -3.298 -0.175 -0.185 RESID 125 (I): -0.134 -0.085 -1.447 1.705 2.248 0.094 RESID 126 (V): 5.310 -0.258 0.300 0.625 -1.586 -0.752 RESID 127 (P): ----- -0.612 1.185 0.807 0.041 ----- RESID 128 (G): -2.769 ----- ----- 0.963 ----- -0.409 RESID 129 (S): -5.486 0.082 5.675 -1.055 ----- -0.392 RESID 130 (N): -3.346 -0.742 1.447 2.986 3.497 -0.335 RESID 131 (K): -1.893 -0.023 0.471 -0.315 -2.277 -0.521 RESID 132 (K): -0.126 ----- -2.001 0.153 -1.062 -0.516 RESID 133 (K): ----- -0.038 -0.979 -1.940 0.873 ----- RESID 134 (D): 2.605 -0.152 1.340 1.022 0.171 0.401 RESID 135 (G): 1.733 ----- 0.988 1.719 ----- 0.773 RESID 136 (K): -2.106 0.147 -0.451 0.137 2.441 -0.356 RESID 137 (N): -2.526 -0.138 0.495 0.858 -2.084 0.577 RESID 138 (K): 1.546 0.083 ----- -1.621 0.778 -0.415 RESID 139 (E): 0.473 ----- ----- -2.319 0.938 0.103 RESID 141 (E): 2.573 0.216 ----- 4.790 2.768 -0.341 RESID 142 (Y): -5.662 0.947 -1.903 -3.952 1.271 -1.385 RESID 143 (K): 4.168 0.206 -0.911 0.703 0.356 -1.077 RESID 144 (E): 0.032 0.048 0.652 0.456 -0.370 0.398 RESID 145 (S): 0.068 0.138 -0.230 -0.171 0.274 -0.040 RESID 146 (F): -0.472 -0.136 -0.649 2.301 1.267 -0.181 RESID 147 (N): 0.442 0.103 0.980 -0.408 -0.292 0.180 RESID 148 (E): -0.211 -0.049 0.697 0.475 0.344 -0.028 RESID 149 (V): 2.285 -0.088 -0.705 0.906 -0.813 0.010 RESID 150 (V): -1.345 -0.270 -0.355 2.264 0.902 0.118 RESID 151 (K): -0.248 0.192 1.032 -0.164 0.439 -0.182 RESID 152 (E): 0.075 0.023 1.175 0.710 0.138 -0.534 RESID 153 (V): 1.327 -0.265 0.523 2.962 0.426 0.751 RESID 154 (Q): 0.242 -0.180 1.592 1.699 -1.139 0.976 RESID 155 (A): -2.304 -0.660 2.627 1.355 -0.806 -0.237 DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 108 Average Difference: 0.616 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 121 Average Difference: 0.008 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.418 ppm Count: 103 Average Difference: -0.163 +/- 1.416 ppm DATA CS_STAT_INFO CA RMS: 1.700 ppm Count: 113 Average Difference: -0.252 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 1.608 ppm Count: 106 Average Difference: -0.440 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 108 Average Difference: 0.108 +/- 0.549 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 122.133 2.803 RESID 37 (K): HA 4.053 4.053 4.132 -0.079 RESID 37 (K): C 172.929 172.929 178.114 -5.185 RESID 37 (K): CA 60.975 60.975 58.780 2.195 RESID 37 (K): CB 32.607 32.607 32.337 0.270 RESID 37 (K): H 7.564 7.564 8.411 -0.847 RESID 38 (K): N 118.300 118.300 118.687 -0.387 RESID 38 (K): HA 4.045 4.045 4.102 -0.057 RESID 38 (K): C 179.361 179.361 177.949 1.412 RESID 38 (K): CA 59.930 59.930 58.580 1.350 RESID 38 (K): CB 32.885 32.885 31.749 1.136 RESID 38 (K): H 8.234 8.234 8.134 0.100 RESID 39 (L): N 122.081 122.081 121.393 0.688 RESID 39 (L): HA 4.135 4.135 3.832 0.303 RESID 39 (L): C 178.433 178.433 178.171 0.262 RESID 39 (L): CA 57.726 57.726 58.578 -0.851 RESID 39 (L): CB 40.588 40.588 41.588 -1.000 RESID 39 (L): H 7.856 7.856 7.371 0.485 RESID 40 (N): N 118.758 118.758 115.162 3.596 RESID 40 (N): HA 3.994 3.994 4.224 -0.230 RESID 40 (N): C 176.246 176.246 177.228 -0.982 RESID 40 (N): CA 57.843 57.843 56.535 1.308 RESID 40 (N): CB 40.430 40.430 38.248 2.182 RESID 40 (N): H 9.241 9.241 8.252 0.990 RESID 41 (K): N 115.665 115.665 119.714 -4.049 RESID 41 (K): HA 3.929 3.929 3.973 -0.044 RESID 41 (K): C 179.318 179.318 179.053 0.265 RESID 41 (K): CA 60.130 60.130 59.046 1.084 RESID 41 (K): CB 32.580 32.580 32.002 0.578 RESID 41 (K): H 7.239 7.239 7.401 -0.162 RESID 42 (K): N 119.038 119.038 119.345 -0.307 RESID 42 (K): HA 4.037 4.037 4.022 0.015 RESID 42 (K): C 180.428 180.428 179.282 1.146 RESID 42 (K): CA 60.178 60.178 59.229 0.949 RESID 42 (K): CB 33.670 33.670 32.211 1.459 RESID 42 (K): H 7.358 7.358 8.078 -0.720 RESID 43 (V): N 122.489 122.489 119.181 3.308 RESID 43 (V): HA 3.263 3.263 3.783 -0.520 RESID 43 (V): C 177.823 177.823 178.347 -0.524 RESID 43 (V): CA 67.836 67.836 67.050 0.786 RESID 43 (V): CB 31.523 31.523 31.583 -0.060 RESID 43 (V): H 9.167 9.167 8.206 0.961 RESID 44 (L): N 119.740 119.740 118.597 1.143 RESID 44 (L): HA 3.964 3.964 3.980 -0.016 RESID 44 (L): C 179.700 179.700 178.854 0.846 RESID 44 (L): CA 58.742 58.742 58.660 0.082 RESID 44 (L): CB 41.239 41.239 41.241 -0.002 RESID 44 (L): H 8.437 8.437 8.084 0.353 RESID 45 (K): N 119.832 119.832 119.100 0.732 RESID 45 (K): HA 4.013 4.013 4.127 -0.114 RESID 45 (K): C 178.847 178.847 179.270 -0.423 RESID 45 (K): CA 60.146 60.146 59.126 1.020 RESID 45 (K): CB 32.583 32.583 31.677 0.906 RESID 45 (K): H 7.857 7.857 8.336 -0.479 RESID 46 (T): N 116.695 116.695 117.525 -0.830 RESID 46 (T): HA 4.327 4.327 4.148 0.179 RESID 46 (T): C 176.211 176.211 176.625 -0.414 RESID 46 (T): CA 68.237 68.237 66.565 1.672 RESID 46 (T): CB 68.312 68.312 68.491 -0.179 RESID 46 (T): H 7.796 7.796 8.128 -0.332 RESID 47 (V): N 122.013 122.013 121.922 0.091 RESID 47 (V): HA 3.235 3.235 3.650 -0.415 RESID 47 (V): C 177.909 177.909 176.858 1.051 RESID 47 (V): CA 67.838 67.838 66.033 1.805 RESID 47 (V): CB 31.706 31.706 31.887 -0.181 RESID 47 (V): H 8.762 8.762 8.037 0.725 RESID 48 (K): N 118.035 118.035 118.762 -0.727 RESID 48 (K): HA 3.828 3.828 4.007 -0.179 RESID 48 (K): CA 59.960 59.960 58.921 1.039 RESID 48 (K): CB 32.837 32.837 32.145 0.692 RESID 48 (K): H 7.492 7.492 7.894 -0.402 RESID 49 (K): N 120.565 120.565 117.721 2.844 RESID 49 (K): HA 3.952 3.952 4.089 -0.137 RESID 49 (K): C 179.608 179.608 178.840 0.768 RESID 49 (K): CA 59.950 59.950 58.360 1.590 RESID 49 (K): CB 33.723 33.723 32.519 1.204 RESID 49 (K): H 7.498 7.498 7.827 -0.329 RESID 50 (A): N 122.192 122.192 120.545 1.647 RESID 50 (A): HA 3.467 3.467 3.952 -0.485 RESID 50 (A): C 179.970 179.970 179.658 0.312 RESID 50 (A): CA 54.950 54.950 53.818 1.132 RESID 50 (A): CB 19.270 19.270 17.373 1.897 RESID 50 (A): H 8.529 8.529 7.799 0.730 RESID 51 (S): N 116.624 116.624 113.738 2.886 RESID 51 (S): HA 4.696 4.696 4.095 0.601 RESID 51 (S): C 178.705 178.705 176.116 2.589 RESID 51 (S): CA 62.206 62.206 61.239 0.967 RESID 51 (S): CB 62.918 62.918 62.993 -0.075 RESID 51 (S): H 8.542 8.542 7.942 0.600 RESID 52 (K): N 124.866 124.866 119.779 5.087 RESID 52 (K): HA 4.051 4.051 4.185 -0.134 RESID 52 (K): C 177.563 177.563 177.369 0.194 RESID 52 (K): CA 59.290 59.290 57.811 1.479 RESID 52 (K): CB 32.104 32.104 32.632 -0.528 RESID 52 (K): H 7.553 7.553 7.346 0.207 RESID 53 (A): N 118.801 118.801 119.896 -1.095 RESID 53 (A): HA 4.280 4.280 4.321 -0.041 RESID 53 (A): C 175.253 175.253 176.910 -1.657 RESID 53 (A): CA 52.222 52.222 51.653 0.569 RESID 53 (A): CB 19.566 19.566 19.185 0.381 RESID 53 (A): H 7.092 7.092 7.490 -0.398 RESID 54 (K): N 112.119 112.119 116.162 -4.043 RESID 54 (K): HA 4.027 4.027 3.932 0.095 RESID 54 (K): C 177.191 177.191 174.942 2.249 RESID 54 (K): CA 57.435 57.435 56.976 0.459 RESID 54 (K): CB 28.420 28.420 29.995 -1.575 RESID 54 (K): H 7.644 7.644 7.684 -0.040 RESID 55 (N): N 116.236 116.236 114.446 1.790 RESID 55 (N): HA 5.090 5.090 4.687 0.403 RESID 55 (N): C 173.176 173.176 175.145 -1.969 RESID 55 (N): CA 51.617 51.617 53.822 -2.204 RESID 55 (N): CB 40.642 40.642 40.444 0.198 RESID 55 (N): H 8.099 8.099 7.733 0.366 RESID 56 (V): N 115.268 115.268 119.393 -4.125 RESID 56 (V): HA 4.864 4.864 4.106 0.758 RESID 56 (V): C 175.526 175.526 174.910 0.616 RESID 56 (V): CA 61.314 61.314 62.143 -0.829 RESID 56 (V): CB 35.532 35.532 32.622 2.910 RESID 56 (V): H 7.621 7.621 7.791 -0.170 RESID 57 (K): N 126.903 126.903 129.575 -2.672 RESID 57 (K): HA 4.682 4.682 4.764 -0.082 RESID 57 (K): C 175.564 175.564 175.032 0.532 RESID 57 (K): CA 54.694 54.694 54.889 -0.195 RESID 57 (K): CB 33.975 33.975 34.913 -0.938 RESID 57 (K): H 9.006 9.006 8.712 0.294 RESID 58 (R): N 122.053 122.053 123.353 -1.300 RESID 58 (R): HA 4.850 4.850 4.549 0.301 RESID 58 (R): C 176.136 176.136 176.385 -0.249 RESID 58 (R): CA 56.100 56.100 54.858 1.242 RESID 58 (R): CB 33.752 33.752 31.864 1.887 RESID 58 (R): H 8.994 8.994 8.825 0.169 RESID 59 (G): N 110.836 110.836 109.336 1.500 RESID 59 (G): C 173.053 173.053 173.798 -0.745 RESID 59 (G): CA 45.028 45.028 44.344 0.684 RESID 59 (G): H 8.205 8.205 8.440 -0.235 RESID 60 (V): N 119.573 119.573 122.800 -3.227 RESID 60 (V): HA 4.117 4.117 3.653 0.464 RESID 60 (V): C 176.366 176.366 176.757 -0.391 RESID 60 (V): CA 67.542 67.542 65.335 2.207 RESID 60 (V): CB 32.147 32.147 32.092 0.055 RESID 60 (V): H 8.219 8.219 8.547 -0.328 RESID 61 (K): N 117.987 117.987 119.287 -1.300 RESID 61 (K): HA 3.896 3.896 3.978 -0.082 RESID 61 (K): C 180.230 180.230 178.162 2.068 RESID 61 (K): CA 60.492 60.492 59.898 0.594 RESID 61 (K): CB 32.356 32.356 32.023 0.333 RESID 61 (K): H 8.112 8.112 8.316 -0.204 RESID 62 (E): N 117.610 117.610 118.889 -1.279 RESID 62 (E): HA 3.937 3.937 4.035 -0.099 RESID 62 (E): C 180.103 180.103 179.215 0.888 RESID 62 (E): CA 59.119 59.119 59.321 -0.202 RESID 62 (E): CB 30.052 30.052 28.884 1.167 RESID 62 (E): H 8.493 8.493 8.360 0.133 RESID 63 (V): N 120.585 120.585 120.873 -0.288 RESID 63 (V): HA 3.478 3.478 3.657 -0.179 RESID 63 (V): C 176.970 176.970 177.857 -0.887 RESID 63 (V): CA 68.197 68.197 67.522 0.675 RESID 63 (V): CB 31.632 31.632 32.066 -0.434 RESID 63 (V): H 8.241 8.241 7.986 0.255 RESID 64 (V): N 118.622 118.622 119.426 -0.804 RESID 64 (V): HA 3.333 3.333 3.533 -0.200 RESID 64 (V): C 177.709 177.709 178.350 -0.641 RESID 64 (V): CA 67.751 67.751 66.705 1.046 RESID 64 (V): CB 31.553 31.553 31.317 0.236 RESID 64 (V): H 8.510 8.510 8.032 0.478 RESID 65 (K): N 118.138 118.138 118.844 -0.706 RESID 65 (K): HA 3.855 3.855 3.950 -0.095 RESID 65 (K): C 178.693 178.693 178.634 0.059 RESID 65 (K): CA 59.986 59.986 59.278 0.708 RESID 65 (K): CB 32.800 32.800 31.864 0.936 RESID 65 (K): H 7.533 7.533 8.102 -0.569 RESID 66 (A): N 120.585 120.585 121.178 -0.593 RESID 66 (A): HA 4.049 4.049 4.079 -0.030 RESID 66 (A): C 179.745 179.745 178.996 0.749 RESID 66 (A): CA 55.288 55.288 54.552 0.736 RESID 66 (A): CB 19.207 19.207 17.990 1.217 RESID 66 (A): H 7.489 7.489 8.100 -0.611 RESID 67 (L): N 119.402 119.402 115.321 4.081 RESID 67 (L): HA 3.976 3.976 4.270 -0.294 RESID 67 (L): C 180.917 180.917 178.661 2.256 RESID 67 (L): CA 58.115 58.115 56.753 1.362 RESID 67 (L): CB 42.554 42.554 41.964 0.590 RESID 67 (L): H 8.332 8.332 7.504 0.828 RESID 68 (R): N 116.408 116.408 120.026 -3.618 RESID 68 (R): HA 3.787 3.787 4.174 -0.387 RESID 68 (R): C 178.472 178.472 178.209 0.263 RESID 68 (R): CA 59.581 59.581 58.036 1.545 RESID 68 (R): CB 29.946 29.946 30.298 -0.352 RESID 68 (R): H 8.147 8.147 7.997 0.150 RESID 69 (K): N 117.866 117.866 117.947 -0.081 RESID 69 (K): HA 4.232 4.232 4.373 -0.141 RESID 69 (K): C 177.005 177.005 177.267 -0.262 RESID 69 (K): CA 56.788 56.788 56.739 0.049 RESID 69 (K): CB 33.008 33.008 32.886 0.122 RESID 69 (K): H 7.606 7.606 8.337 -0.731 RESID 70 (G): N 106.799 106.799 107.366 -0.567 RESID 70 (G): C 175.547 175.547 174.543 1.004 RESID 70 (G): CA 45.969 45.969 45.329 0.640 RESID 70 (G): H 7.678 7.678 7.787 -0.109 RESID 71 (E): N 119.492 119.492 122.484 -2.992 RESID 71 (E): HA 4.199 4.199 4.274 -0.075 RESID 71 (E): C 175.625 175.625 175.655 -0.030 RESID 71 (E): CA 57.696 57.696 55.766 1.930 RESID 71 (E): CB 29.620 29.620 27.850 1.770 RESID 71 (E): H 7.686 7.686 8.512 -0.826 RESID 72 (K): N 118.433 118.433 121.577 -3.144 RESID 72 (K): HA 4.863 4.863 4.471 0.392 RESID 72 (K): C 175.983 175.983 176.046 -0.063 RESID 72 (K): CA 54.299 54.299 54.251 0.048 RESID 72 (K): CB 35.140 35.140 33.954 1.186 RESID 72 (K): H 8.202 8.202 8.031 0.171 RESID 73 (G): N 104.719 104.719 107.516 -2.797 RESID 73 (G): C 172.071 172.071 173.163 -1.092 RESID 73 (G): CA 46.798 46.798 45.850 0.948 RESID 73 (G): H 7.214 7.214 8.870 -1.657 RESID 74 (L): N 125.471 125.471 122.916 2.555 RESID 74 (L): HA 4.992 4.992 4.931 0.061 RESID 74 (L): C 174.651 174.651 174.841 -0.190 RESID 74 (L): CA 54.686 54.686 54.795 -0.109 RESID 74 (L): CB 47.360 47.360 45.964 1.396 RESID 74 (L): H 8.930 8.930 8.172 0.758 RESID 75 (V): N 130.975 130.975 127.868 3.107 RESID 75 (V): HA 4.649 4.649 3.924 0.725 RESID 75 (V): C 173.868 173.868 175.590 -1.722 RESID 75 (V): CA 62.513 62.513 61.269 1.244 RESID 75 (V): CB 32.856 32.856 30.451 2.405 RESID 75 (V): H 8.549 8.549 8.879 -0.330 RESID 76 (V): N 127.452 127.452 129.220 -1.768 RESID 76 (V): HA 4.645 4.645 4.288 0.357 RESID 76 (V): C 173.931 173.931 175.430 -1.499 RESID 76 (V): CA 61.015 61.015 62.867 -1.853 RESID 76 (V): CB 33.844 33.844 31.608 2.236 RESID 76 (V): H 8.754 8.754 8.386 0.368 RESID 77 (I): N 126.301 126.301 128.165 -1.864 RESID 77 (I): HA 4.455 4.455 5.116 -0.661 RESID 77 (I): C 174.965 174.965 175.168 -0.203 RESID 77 (I): CA 59.842 59.842 57.858 1.984 RESID 77 (I): CB 40.257 40.257 40.669 -0.412 RESID 77 (I): H 8.530 8.530 8.994 -0.464 RESID 78 (A): N 128.716 128.716 130.220 -1.504 RESID 78 (A): HA 4.469 4.469 4.849 -0.380 RESID 78 (A): C 177.979 177.979 179.080 -1.101 RESID 78 (A): CA 52.398 52.398 51.041 1.357 RESID 78 (A): CB 19.600 19.600 18.804 0.796 RESID 78 (A): H 8.538 8.538 8.213 0.325 RESID 79 (G): N 104.343 104.343 111.886 -7.543 RESID 79 (G): C 173.472 173.472 175.248 -1.776 RESID 79 (G): CA 46.239 46.239 46.895 -0.656 RESID 79 (G): H 9.090 9.090 8.390 0.700 RESID 80 (D): N 118.154 118.154 119.920 -1.766 RESID 80 (D): HA 4.855 4.855 4.561 0.294 RESID 80 (D): C 176.500 176.500 175.901 0.599 RESID 80 (D): CA 52.804 52.804 55.206 -2.402 RESID 80 (D): CB 39.410 39.410 41.515 -2.105 RESID 80 (D): H 8.603 8.603 8.513 0.090 RESID 81 (I): N 118.477 118.477 121.152 -2.675 RESID 81 (I): HA 4.073 4.073 4.285 -0.212 RESID 81 (I): C 173.822 173.822 174.000 -0.178 RESID 81 (I): CA 59.882 59.882 60.859 -0.977 RESID 81 (I): CB 39.136 39.136 39.683 -0.547 RESID 81 (I): H 6.846 6.846 7.446 -0.600 RESID 82 (S): N 117.552 117.552 122.244 -4.692 RESID 82 (S): HA 4.628 4.628 4.746 -0.118 RESID 82 (S): C 176.920 176.920 172.410 4.510 RESID 82 (S): CA 55.444 55.444 55.908 -0.464 RESID 82 (S): CB 65.268 65.268 64.340 0.928 RESID 82 (S): H 7.774 7.774 8.448 -0.674 RESID 83 (P): HA 4.259 4.259 4.521 -0.262 RESID 83 (P): CA 62.312 62.312 62.462 -0.149 RESID 83 (P): CB 30.564 30.564 32.359 -1.795 RESID 84 (A): N 122.207 122.207 120.467 1.740 RESID 84 (A): HA 3.978 3.978 4.160 -0.182 RESID 84 (A): C 178.699 178.699 177.775 0.924 RESID 84 (A): CA 54.704 54.704 53.555 1.149 RESID 84 (A): CB 19.393 19.393 18.313 1.080 RESID 84 (A): H 8.091 8.091 8.377 -0.286 RESID 85 (D): N 113.440 113.440 119.675 -6.235 RESID 85 (D): HA 4.338 4.338 4.545 -0.207 RESID 85 (D): C 177.723 177.723 178.396 -0.673 RESID 85 (D): CA 56.203 56.203 56.197 0.006 RESID 85 (D): CB 40.562 40.562 40.924 -0.362 RESID 85 (D): H 8.148 8.148 8.256 -0.108 RESID 86 (V): N 116.604 116.604 121.217 -4.613 RESID 86 (V): HA 3.925 3.925 3.827 0.098 RESID 86 (V): C 176.966 176.966 177.019 -0.053 RESID 86 (V): CA 65.241 65.241 65.680 -0.439 RESID 86 (V): CB 32.467 32.467 31.968 0.499 RESID 86 (V): H 7.538 7.538 8.017 -0.479 RESID 87 (I): N 108.211 108.211 119.207 -10.996 RESID 87 (I): HA 4.565 4.565 3.861 0.704 RESID 87 (I): C 178.116 178.116 176.595 1.521 RESID 87 (I): CA 60.165 60.165 62.813 -2.648 RESID 87 (I): CB 41.048 41.048 37.793 3.255 RESID 87 (I): H 7.283 7.283 7.615 -0.332 RESID 88 (S): N 116.088 116.088 115.573 0.515 RESID 88 (S): HA 4.538 4.538 4.316 0.222 RESID 88 (S): CA 61.852 61.852 60.957 0.895 RESID 88 (S): CB 62.604 62.604 64.028 -1.424 RESID 88 (S): H 7.845 7.845 7.622 0.223 RESID 89 (H): N 121.004 121.004 122.634 -1.630 RESID 89 (H): HA 4.590 4.590 4.478 0.112 RESID 89 (H): C 176.530 176.530 177.524 -0.994 RESID 89 (H): CA 56.554 56.554 58.525 -1.971 RESID 89 (H): CB 33.261 33.261 30.634 2.627 RESID 89 (H): H 8.450 8.450 8.159 0.291 RESID 90 (I): N 123.909 123.909 121.463 2.446 RESID 90 (I): HA 4.583 4.583 3.658 0.925 RESID 90 (I): CA 62.230 62.230 66.142 -3.912 RESID 90 (I): CB 42.418 42.418 34.780 7.638 RESID 90 (I): H 8.142 8.142 8.658 -0.516 RESID 91 (P): HA 2.974 2.974 4.344 -1.370 RESID 91 (P): C 177.132 177.132 179.085 -1.953 RESID 91 (P): CA 66.917 66.917 65.735 1.182 RESID 91 (P): CB 31.519 31.519 31.184 0.335 RESID 92 (V): N 114.761 114.761 119.624 -4.863 RESID 92 (V): HA 3.570 3.570 3.804 -0.234 RESID 92 (V): C 177.995 177.995 178.178 -0.183 RESID 92 (V): CA 66.358 66.358 66.065 0.293 RESID 92 (V): CB 31.694 31.694 31.541 0.153 RESID 92 (V): H 6.505 6.505 7.253 -0.748 RESID 93 (L): N 120.572 120.572 118.706 1.866 RESID 93 (L): HA 4.200 4.200 4.123 0.077 RESID 93 (L): C 180.452 180.452 178.748 1.704 RESID 93 (L): CA 57.938 57.938 58.219 -0.281 RESID 93 (L): CB 43.394 43.394 40.792 2.602 RESID 93 (L): H 7.432 7.432 8.216 -0.784 RESID 94 (C): N 117.330 117.330 118.463 -1.133 RESID 94 (C): HA 3.827 3.827 4.137 -0.310 RESID 94 (C): C 177.986 177.986 176.834 1.152 RESID 94 (C): CA 65.483 65.483 63.321 2.162 RESID 94 (C): CB 26.552 26.552 27.954 -1.402 RESID 94 (C): H 8.423 8.423 8.077 0.346 RESID 95 (E): N 120.766 120.766 119.072 1.694 RESID 95 (E): HA 3.512 3.512 4.128 -0.616 RESID 95 (E): C 180.736 180.736 177.399 3.337 RESID 95 (E): CA 59.909 59.909 58.480 1.429 RESID 95 (E): CB 29.108 29.108 29.471 -0.363 RESID 95 (E): H 8.237 8.237 7.952 0.285 RESID 96 (D): N 120.591 120.591 118.934 1.657 RESID 96 (D): HA 4.311 4.311 4.559 -0.248 RESID 96 (D): C 178.004 178.004 177.372 0.632 RESID 96 (D): CA 57.549 57.549 55.994 1.555 RESID 96 (D): CB 41.083 41.083 41.340 -0.257 RESID 96 (D): H 8.345 8.345 7.890 0.455 RESID 97 (H): N 115.844 115.844 115.521 0.323 RESID 97 (H): HA 4.575 4.575 4.769 -0.194 RESID 97 (H): C 173.728 173.728 174.284 -0.556 RESID 97 (H): CA 57.418 57.418 55.850 1.568 RESID 97 (H): CB 30.067 30.067 32.273 -2.205 RESID 97 (H): H 7.663 7.663 7.876 -0.213 RESID 98 (S): N 114.813 114.813 113.114 1.699 RESID 98 (S): HA 4.097 4.097 4.163 -0.066 RESID 98 (S): C 173.789 173.789 173.849 -0.060 RESID 98 (S): CA 59.255 59.255 58.727 0.528 RESID 98 (S): CB 61.602 61.602 61.215 0.387 RESID 98 (S): H 7.861 7.861 8.060 -0.199 RESID 99 (V): N 123.227 123.227 121.654 1.573 RESID 99 (V): HA 4.157 4.157 4.268 -0.111 RESID 99 (V): C 174.345 174.345 174.934 -0.589 RESID 99 (V): CA 58.923 58.923 60.991 -2.068 RESID 99 (V): CB 35.133 35.133 32.871 2.262 RESID 99 (V): H 8.603 8.603 7.472 1.131 RESID 100 (P): HA 4.260 4.260 4.444 -0.184 RESID 100 (P): C 173.335 173.335 175.212 -1.877 RESID 100 (P): CA 63.165 63.165 62.943 0.222 RESID 100 (P): CB 32.083 32.083 29.765 2.318 RESID 101 (Y): N 114.840 114.840 124.819 -9.979 RESID 101 (Y): HA 5.900 5.900 4.757 1.143 RESID 101 (Y): C 170.503 170.503 173.222 -2.719 RESID 101 (Y): CA 53.986 53.986 56.608 -2.622 RESID 101 (Y): CB 41.998 41.998 40.712 1.286 RESID 101 (Y): H 6.219 6.219 7.995 -1.776 RESID 102 (I): N 112.118 112.118 123.950 -11.832 RESID 102 (I): HA 4.488 4.488 4.101 0.387 RESID 102 (I): C 171.963 171.963 173.261 -1.298 RESID 102 (I): CA 55.343 55.343 58.559 -3.216 RESID 102 (I): CB 43.317 43.317 42.127 1.190 RESID 102 (I): H 7.954 7.954 8.635 -0.681 RESID 103 (F): N 122.272 122.272 123.041 -0.769 RESID 103 (F): HA 5.945 5.945 5.386 0.559 RESID 103 (F): C 176.374 176.374 174.110 2.264 RESID 103 (F): CA 56.520 56.520 55.045 1.475 RESID 103 (F): CB 40.518 40.518 41.326 -0.808 RESID 103 (F): H 8.087 8.087 7.690 0.397 RESID 104 (I): N 114.672 114.672 116.548 -1.876 RESID 104 (I): HA 2.991 2.991 4.833 -1.842 RESID 104 (I): C 175.387 175.387 173.981 1.406 RESID 104 (I): CA 57.903 57.903 58.185 -0.282 RESID 104 (I): CB 38.207 38.207 40.429 -2.223 RESID 104 (I): H 8.847 8.847 9.239 -0.392 RESID 105 (P): HA 3.918 3.918 4.793 -0.875 RESID 105 (P): C 177.442 177.442 176.133 1.309 RESID 105 (P): CA 64.823 64.823 63.175 1.648 RESID 105 (P): CB 35.906 35.906 30.883 5.024 RESID 106 (S): N 113.113 113.113 118.825 -5.712 RESID 106 (S): HA 4.261 4.261 4.656 -0.395 RESID 106 (S): C 175.111 175.111 174.618 0.493 RESID 106 (S): CA 60.111 60.111 58.302 1.809 RESID 106 (S): CB 63.687 63.687 64.894 -1.207 RESID 106 (S): H 7.904 7.904 8.269 -0.365 RESID 107 (K): N 119.830 119.830 126.450 -6.620 RESID 107 (K): HA 4.187 4.187 3.907 0.280 RESID 107 (K): CA 58.783 58.783 60.954 -2.171 RESID 107 (K): CB 30.951 30.951 32.341 -1.390 RESID 107 (K): H 8.314 8.314 8.774 -0.460 RESID 108 (Q): N 123.860 123.860 118.804 5.056 RESID 108 (Q): HA 4.001 4.001 4.068 -0.067 RESID 108 (Q): CA 58.831 58.831 59.736 -0.905 RESID 108 (Q): CB 28.451 28.451 27.805 0.646 RESID 108 (Q): H 8.510 8.510 8.642 -0.132 RESID 109 (D): N 121.145 121.145 119.830 1.315 RESID 109 (D): HA 4.389 4.389 4.362 0.027 RESID 109 (D): C 178.552 178.552 178.824 -0.272 RESID 109 (D): H 7.966 7.966 8.275 -0.309 RESID 110 (L): N 121.098 121.098 120.475 0.623 RESID 110 (L): HA 3.955 3.955 3.958 -0.003 RESID 110 (L): C 178.953 178.953 179.087 -0.134 RESID 110 (L): CA 56.538 56.538 57.748 -1.210 RESID 110 (L): CB 40.845 40.845 41.920 -1.075 RESID 110 (L): H 7.932 7.932 8.256 -0.324 RESID 111 (G): N 105.659 105.659 107.207 -1.548 RESID 111 (G): C 175.510 175.510 175.449 0.061 RESID 111 (G): CA 47.037 47.037 47.200 -0.163 RESID 111 (G): H 8.006 8.006 8.445 -0.439 RESID 112 (A): N 122.987 122.987 124.014 -1.027 RESID 112 (A): HA 4.112 4.112 4.129 -0.017 RESID 112 (A): C 179.350 179.350 179.555 -0.205 RESID 112 (A): CA 53.930 53.930 54.584 -0.654 RESID 112 (A): CB 18.727 18.727 18.332 0.395 RESID 112 (A): H 7.824 7.824 7.994 -0.170 RESID 113 (A): N 121.466 121.466 120.819 0.647 RESID 113 (A): HA 4.189 4.189 3.934 0.255 RESID 113 (A): C 177.368 177.368 179.111 -1.743 RESID 113 (A): CA 53.750 53.750 54.937 -1.187 RESID 113 (A): CB 19.231 19.231 18.842 0.389 RESID 113 (A): H 7.785 7.785 8.314 -0.529 RESID 114 (G): N 104.016 104.016 104.405 -0.389 RESID 114 (G): CA 45.256 45.256 45.380 -0.124 RESID 114 (G): H 7.742 7.742 8.158 -0.416 RESID 115 (A): HA 4.100 4.100 4.568 -0.468 RESID 115 (A): C 176.526 176.526 175.361 1.165 RESID 115 (A): CA 53.482 53.482 51.769 1.713 RESID 115 (A): CB 19.825 19.825 20.099 -0.274 RESID 116 (T): N 116.236 116.236 117.833 -1.597 RESID 116 (T): HA 4.718 4.718 4.057 0.661 RESID 116 (T): CA 57.275 57.275 63.001 -5.726 RESID 116 (T): CB 64.878 64.878 69.240 -4.362 RESID 116 (T): H 8.068 8.068 8.429 -0.361 RESID 119 (P): HA 4.072 4.072 4.604 -0.532 RESID 119 (P): CB 32.154 32.154 32.188 -0.034 RESID 120 (T): N 119.680 119.680 113.128 6.552 RESID 120 (T): C 175.333 175.333 173.854 1.479 RESID 120 (T): CB 71.769 71.769 71.165 0.604 RESID 120 (T): H 8.002 8.002 7.994 0.008 RESID 121 (S): N 115.589 115.589 117.246 -1.657 RESID 121 (S): HA 4.325 4.325 4.664 -0.339 RESID 121 (S): C 172.929 172.929 173.789 -0.860 RESID 121 (S): CA 59.722 59.722 58.762 0.960 RESID 121 (S): CB 64.608 64.608 64.559 0.049 RESID 121 (S): H 7.335 7.335 8.413 -1.078 RESID 122 (V): N 116.044 116.044 119.447 -3.403 RESID 122 (V): HA 5.200 5.200 4.646 0.554 RESID 122 (V): C 172.465 172.465 173.925 -1.460 RESID 122 (V): CA 59.819 59.819 60.923 -1.104 RESID 122 (V): CB 33.368 33.368 31.999 1.369 RESID 122 (V): H 7.152 7.152 7.480 -0.328 RESID 123 (V): N 119.350 119.350 125.666 -6.316 RESID 123 (V): HA 5.091 5.091 4.505 0.586 RESID 123 (V): C 173.214 173.214 174.149 -0.935 RESID 123 (V): CA 59.219 59.219 60.961 -1.742 RESID 123 (V): CB 36.362 36.362 36.087 0.275 RESID 123 (V): H 8.851 8.851 8.601 0.250 RESID 124 (F): N 122.568 122.568 124.609 -2.041 RESID 124 (F): HA 5.613 5.613 5.249 0.364 RESID 124 (F): C 174.887 174.887 174.632 0.255 RESID 124 (F): CA 52.961 52.961 56.348 -3.387 RESID 124 (F): CB 42.788 42.788 43.175 -0.387 RESID 124 (F): H 9.051 9.051 9.220 -0.169 RESID 125 (I): N 127.707 127.707 126.389 1.318 RESID 125 (I): HA 4.264 4.264 4.407 -0.143 RESID 125 (I): C 173.870 173.870 175.823 -1.953 RESID 125 (I): CA 61.789 61.789 59.600 2.189 RESID 125 (I): CB 39.785 39.785 38.332 1.453 RESID 125 (I): H 9.477 9.477 9.405 0.072 RESID 126 (V): N 126.579 126.579 120.390 6.189 RESID 126 (V): HA 4.566 4.566 4.835 -0.269 RESID 126 (V): C 173.829 173.829 173.659 0.170 RESID 126 (V): CA 58.701 58.701 58.871 -0.170 RESID 126 (V): CB 32.989 32.989 32.819 0.170 RESID 126 (V): H 8.149 8.149 8.968 -0.819 RESID 127 (P): HA 4.035 4.035 4.660 -0.625 RESID 127 (P): C 177.766 177.766 177.871 -0.105 RESID 127 (P): CA 63.684 63.684 63.164 0.520 RESID 127 (P): CB 32.178 32.178 32.295 -0.117 RESID 128 (G): N 108.618 108.618 112.879 -4.261 RESID 128 (G): CA 45.787 45.787 44.640 1.147 RESID 128 (G): H 7.970 7.970 8.741 -0.771 RESID 129 (S): N 113.620 113.620 119.755 -6.135 RESID 129 (S): HA 4.317 4.317 3.970 0.347 RESID 129 (S): C 180.379 180.379 176.193 4.186 RESID 129 (S): CA 58.566 58.566 61.883 -3.317 RESID 129 (S): H 7.952 7.952 8.535 -0.583 RESID 130 (N): N 120.775 120.775 119.609 1.166 RESID 130 (N): HA 3.964 3.964 4.494 -0.530 RESID 130 (N): C 178.664 178.664 176.861 1.803 RESID 130 (N): CA 57.689 57.689 55.914 1.775 RESID 130 (N): CB 42.288 42.288 38.582 3.706 RESID 130 (N): H 8.300 8.300 8.507 -0.207 RESID 131 (K): N 119.316 119.316 117.849 1.467 RESID 131 (K): HA 4.095 4.095 4.349 -0.254 RESID 131 (K): C 178.290 178.290 178.812 -0.522 RESID 131 (K): CA 59.062 59.062 57.875 1.187 RESID 131 (K): CB 29.745 29.745 32.868 -3.123 RESID 131 (K): H 7.896 7.896 7.746 0.150 RESID 132 (K): N 117.523 117.523 120.320 -2.797 RESID 132 (K): C 176.927 176.927 178.740 -1.813 RESID 132 (K): CA 58.555 58.555 58.115 0.440 RESID 132 (K): CB 30.578 30.578 31.710 -1.132 RESID 132 (K): H 7.791 7.791 8.702 -0.911 RESID 133 (K): HA 4.236 4.236 4.243 -0.007 RESID 133 (K): C 176.606 176.606 177.797 -1.191 RESID 133 (K): CA 57.225 57.225 57.243 -0.019 RESID 133 (K): CB 33.151 33.151 31.885 1.266 RESID 134 (D): N 120.311 120.311 118.126 2.185 RESID 134 (D): HA 4.584 4.584 4.531 0.053 RESID 134 (D): C 176.899 176.899 176.803 0.096 RESID 134 (D): CA 54.402 54.402 54.806 -0.404 RESID 134 (D): CB 41.568 41.568 41.084 0.484 RESID 134 (D): H 8.267 8.267 7.717 0.550 RESID 135 (G): N 108.751 108.751 107.924 0.827 RESID 135 (G): C 174.683 174.683 173.210 1.473 RESID 135 (G): CA 45.985 45.985 45.448 0.537 RESID 135 (G): H 8.235 8.235 7.615 0.620 RESID 136 (K): N 120.306 120.306 122.874 -2.568 RESID 136 (K): HA 4.279 4.279 4.515 -0.236 RESID 136 (K): C 175.145 175.145 176.590 -1.445 RESID 136 (K): CA 56.875 56.875 54.523 2.353 RESID 136 (K): CB 32.987 32.987 34.598 -1.611 RESID 136 (K): H 8.148 8.148 7.945 0.203 RESID 137 (N): N 118.958 118.958 119.124 -0.166 RESID 137 (N): HA 4.707 4.707 4.548 0.159 RESID 137 (N): C 175.849 175.849 176.124 -0.275 RESID 137 (N): CA 53.816 53.816 55.343 -1.526 RESID 137 (N): CB 39.070 39.070 38.932 0.138 RESID 137 (N): H 8.406 8.406 8.645 -0.239 RESID 138 (K): N 121.782 121.782 119.794 1.988 RESID 138 (K): HA 4.255 4.255 4.453 -0.198 RESID 138 (K): CA 56.641 56.641 57.502 -0.861 RESID 138 (K): CB 32.911 32.911 33.128 -0.217 RESID 138 (K): H 8.316 8.316 7.980 0.336 RESID 139 (E): N 121.053 121.053 119.223 1.830 RESID 139 (E): CA 57.449 57.449 60.098 -2.649 RESID 139 (E): CB 29.983 29.983 29.274 0.709 RESID 139 (E): H 8.459 8.459 8.940 -0.481 RESID 141 (E): N 122.191 122.191 119.568 2.623 RESID 141 (E): HA 4.268 4.268 3.977 0.291 RESID 141 (E): CA 64.025 64.025 59.442 4.583 RESID 141 (E): CB 32.117 32.117 29.271 2.846 RESID 141 (E): H 8.291 8.291 8.489 -0.198 RESID 142 (Y): N 115.802 115.802 121.285 -5.483 RESID 142 (Y): HA 4.996 4.996 3.994 1.002 RESID 142 (Y): C 175.381 175.381 177.200 -1.819 RESID 142 (Y): CA 57.581 57.581 61.565 -3.984 RESID 142 (Y): CB 39.533 39.533 38.255 1.278 RESID 142 (Y): H 7.344 7.344 8.971 -1.627 RESID 143 (K): N 123.473 123.473 119.524 3.949 RESID 143 (K): HA 3.628 3.628 3.455 0.173 RESID 143 (K): C 177.659 177.659 178.275 -0.616 RESID 143 (K): CA 59.988 59.988 60.116 -0.128 RESID 143 (K): CB 32.294 32.294 32.137 0.157 RESID 143 (K): H 7.376 7.376 8.138 -0.762 RESID 144 (E): N 118.799 118.799 118.828 -0.029 RESID 144 (E): HA 4.048 4.048 3.927 0.121 RESID 144 (E): C 179.583 179.583 179.005 0.578 RESID 144 (E): CA 60.200 60.200 59.719 0.481 RESID 144 (E): CB 29.237 29.237 29.465 -0.228 RESID 144 (E): H 8.558 8.558 8.073 0.485 RESID 145 (S): N 116.121 116.121 115.937 0.184 RESID 145 (S): HA 4.319 4.319 4.119 0.200 RESID 145 (S): C 176.522 176.522 176.689 -0.167 RESID 145 (S): CA 61.990 61.990 61.716 0.274 RESID 145 (S): CB 63.293 63.293 63.067 0.226 RESID 145 (S): H 8.094 8.094 8.029 0.065 RESID 146 (F): N 122.311 122.311 123.167 -0.856 RESID 146 (F): HA 4.021 4.021 4.051 -0.030 RESID 146 (F): C 176.001 176.001 176.594 -0.593 RESID 146 (F): CA 62.504 62.504 60.065 2.439 RESID 146 (F): CB 39.861 39.861 38.693 1.168 RESID 146 (F): H 8.536 8.536 8.482 0.054 RESID 147 (N): N 117.908 117.908 116.793 1.115 RESID 147 (N): HA 4.252 4.252 4.142 0.110 RESID 147 (N): C 178.315 178.315 177.754 0.561 RESID 147 (N): CA 56.226 56.226 56.802 -0.576 RESID 147 (N): CB 37.990 37.990 38.073 -0.083 RESID 147 (N): H 8.795 8.795 8.726 0.069 RESID 148 (E): N 119.868 119.868 120.889 -1.021 RESID 148 (E): HA 4.024 4.024 4.084 -0.060 RESID 148 (E): C 179.410 179.410 178.731 0.679 RESID 148 (E): CA 59.710 59.710 59.401 0.309 RESID 148 (E): CB 30.063 30.063 29.617 0.446 RESID 148 (E): H 7.764 7.764 7.969 -0.205 RESID 149 (V): N 119.684 119.684 117.306 2.378 RESID 149 (V): HA 3.544 3.544 3.746 -0.202 RESID 149 (V): C 177.613 177.613 178.051 -0.438 RESID 149 (V): CA 66.977 66.977 66.203 0.774 RESID 149 (V): CB 30.605 30.605 31.532 -0.927 RESID 149 (V): H 7.973 7.973 7.905 0.068 RESID 150 (V): N 119.782 119.782 120.660 -0.878 RESID 150 (V): HA 3.164 3.164 3.527 -0.363 RESID 150 (V): C 177.499 177.499 178.175 -0.676 RESID 150 (V): CA 68.301 68.301 66.331 1.970 RESID 150 (V): CB 31.483 31.483 30.427 1.056 RESID 150 (V): H 8.452 8.452 8.478 -0.026 RESID 151 (K): N 118.842 118.842 120.217 -1.375 RESID 151 (K): HA 4.024 4.024 4.026 -0.002 RESID 151 (K): C 179.862 179.862 179.257 0.605 RESID 151 (K): CA 59.947 59.947 59.407 0.540 RESID 151 (K): CB 32.481 32.481 32.127 0.354 RESID 151 (K): H 7.595 7.595 7.910 -0.315 RESID 152 (E): N 120.243 120.243 119.462 0.781 RESID 152 (E): HA 4.052 4.052 4.112 -0.060 RESID 152 (E): C 179.528 179.528 179.061 0.467 RESID 152 (E): CA 60.178 60.178 59.270 0.908 RESID 152 (E): CB 29.949 29.949 29.576 0.373 RESID 152 (E): H 7.513 7.513 8.028 -0.515 RESID 153 (V): N 120.596 120.596 120.203 0.393 RESID 153 (V): HA 3.464 3.464 3.758 -0.294 RESID 153 (V): C 177.984 177.984 177.318 0.666 RESID 153 (V): CA 68.047 68.047 65.172 2.875 RESID 153 (V): CB 32.056 32.056 31.863 0.193 RESID 153 (V): H 8.649 8.649 7.820 0.829 RESID 154 (Q): N 118.317 118.317 118.782 -0.465 RESID 154 (Q): HA 3.986 3.986 4.134 -0.148 RESID 154 (Q): C 178.984 178.984 176.723 2.261 RESID 154 (Q): CA 59.716 59.716 58.002 1.714 RESID 154 (Q): CB 28.261 28.261 29.280 -1.019 RESID 154 (Q): H 8.947 8.947 7.904 1.043 RESID 155 (A): N 120.688 120.688 121.667 -0.979 RESID 155 (A): HA 3.484 3.484 4.195 -0.711 RESID 155 (A): C 180.759 180.759 178.048 2.711 RESID 155 (A): CA 55.257 55.257 53.773 1.484 RESID 155 (A): CB 18.446 18.446 19.373 -0.927 RESID 155 (A): H 7.494 7.494 7.663 -0.169 N HA C CA CB H RESID 38 (K): -0.387 -0.057 1.412 1.350 1.136 0.100 RESID 39 (L): 0.688 0.303 0.262 -0.851 -1.000 0.485 RESID 40 (N): 3.596 -0.230 -0.982 1.308 2.182 0.990 RESID 41 (K): -4.049 -0.044 0.265 1.084 0.578 -0.162 RESID 42 (K): -0.307 0.015 1.146 0.949 1.459 -0.720 RESID 43 (V): 3.308 -0.520 -0.524 0.786 -0.060 0.961 RESID 44 (L): 1.143 -0.016 0.846 0.082 -0.002 0.353 RESID 45 (K): 0.732 -0.114 -0.423 1.020 0.906 -0.479 RESID 46 (T): -0.830 0.179 -0.414 1.672 -0.179 -0.332 RESID 47 (V): 0.091 -0.415 1.051 1.805 -0.181 0.725 RESID 48 (K): -0.727 -0.179 ----- 1.039 0.692 -0.402 RESID 49 (K): 2.844 -0.137 0.768 1.590 1.204 -0.329 RESID 50 (A): 1.647 -0.485 0.312 1.132 1.897 0.730 RESID 51 (S): 2.886 0.601 2.589 0.967 -0.075 0.600 RESID 52 (K): 5.087 -0.134 0.194 1.479 -0.528 0.207 RESID 53 (A): -1.095 -0.041 -1.657 0.569 0.381 -0.398 RESID 54 (K): -4.043 0.095 2.249 0.459 -1.575 -0.040 RESID 55 (N): 1.790 0.403 -1.969 -2.204 0.198 0.366 RESID 56 (V): -4.125 0.758 0.616 -0.829 2.910 -0.170 RESID 57 (K): -2.672 -0.082 0.532 -0.195 -0.938 0.294 RESID 58 (R): -1.300 0.301 -0.249 1.242 1.887 0.169 RESID 59 (G): 1.500 ----- -0.745 0.684 ----- -0.235 RESID 60 (V): -3.227 0.464 -0.391 2.207 0.055 -0.328 RESID 61 (K): -1.300 -0.082 2.068 0.594 0.333 -0.204 RESID 62 (E): -1.279 -0.099 0.888 -0.202 1.167 0.133 RESID 63 (V): -0.288 -0.179 -0.887 0.675 -0.434 0.255 RESID 64 (V): -0.804 -0.200 -0.641 1.046 0.236 0.478 RESID 65 (K): -0.706 -0.095 0.059 0.708 0.936 -0.569 RESID 66 (A): -0.593 -0.030 0.749 0.736 1.217 -0.611 RESID 67 (L): 4.081 -0.294 2.256 1.362 0.590 0.828 RESID 68 (R): -3.618 -0.387 0.263 1.545 -0.352 0.150 RESID 69 (K): -0.081 -0.141 -0.262 0.049 0.122 -0.731 RESID 70 (G): -0.567 ----- 1.004 0.640 ----- -0.109 RESID 71 (E): -2.992 -0.075 -0.030 1.930 1.770 -0.826 RESID 72 (K): -3.144 0.392 -0.063 0.048 1.186 0.171 RESID 73 (G): -2.797 ----- -1.092 0.948 ----- -1.657 RESID 74 (L): 2.555 0.061 -0.190 -0.109 1.396 0.758 RESID 75 (V): 3.107 0.725 -1.722 1.244 2.405 -0.330 RESID 76 (V): -1.768 0.357 -1.499 -1.853 2.236 0.368 RESID 77 (I): -1.864 -0.661 -0.203 1.984 -0.412 -0.464 RESID 78 (A): -1.504 -0.380 -1.101 1.357 0.796 0.325 RESID 79 (G): -7.543 ----- -1.776 -0.656 ----- 0.700 RESID 80 (D): -1.766 0.294 0.599 -2.402 -2.105 0.090 RESID 81 (I): -2.675 -0.212 -0.178 -0.977 -0.547 -0.600 RESID 82 (S): -4.692 -0.118 4.510 -0.464 0.928 -0.674 RESID 83 (P): ----- -0.262 ----- -0.149 -1.795 ----- RESID 84 (A): 1.740 -0.182 0.924 1.149 1.080 -0.286 RESID 85 (D): -6.235 -0.207 -0.673 0.006 -0.362 -0.108 RESID 86 (V): -4.613 0.098 -0.053 -0.439 0.499 -0.479 RESID 87 (I): -10.996 0.704 1.521 -2.648 3.255 -0.332 RESID 88 (S): 0.515 0.222 ----- 0.895 -1.424 0.223 RESID 89 (H): -1.630 0.112 -0.994 -1.971 2.627 0.291 RESID 90 (I): 2.446 0.925 ----- -3.912 7.638 -0.516 RESID 91 (P): ----- -1.370 -1.953 1.182 0.335 ----- RESID 92 (V): -4.863 -0.234 -0.183 0.293 0.153 -0.748 RESID 93 (L): 1.866 0.077 1.704 -0.281 2.602 -0.784 RESID 94 (C): -1.133 -0.310 1.152 2.162 -1.402 0.346 RESID 95 (E): 1.694 -0.616 3.337 1.429 -0.363 0.285 RESID 96 (D): 1.657 -0.248 0.632 1.555 -0.257 0.455 RESID 97 (H): 0.323 -0.194 -0.556 1.568 -2.205 -0.213 RESID 98 (S): 1.699 -0.066 -0.060 0.528 0.387 -0.199 RESID 99 (V): 1.573 -0.111 -0.589 -2.068 2.262 1.131 RESID 100 (P): ----- -0.184 -1.877 0.222 2.318 ----- RESID 101 (Y): -9.979 1.143 -2.719 -2.622 1.286 -1.776 RESID 102 (I): -11.832 0.387 -1.298 -3.216 1.190 -0.681 RESID 103 (F): -0.769 0.559 2.264 1.475 -0.808 0.397 RESID 104 (I): -1.876 -1.842 1.406 -0.282 -2.223 -0.392 RESID 105 (P): ----- -0.875 1.309 1.648 5.024 ----- RESID 106 (S): -5.712 -0.395 0.493 1.809 -1.207 -0.365 RESID 107 (K): -6.620 0.280 ----- -2.171 -1.390 -0.460 RESID 108 (Q): 5.056 -0.067 ----- -0.905 0.646 -0.132 RESID 109 (D): 1.315 0.027 -0.272 ----- ----- -0.309 RESID 110 (L): 0.623 -0.003 -0.134 -1.210 -1.075 -0.324 RESID 111 (G): -1.548 ----- 0.061 -0.163 ----- -0.439 RESID 112 (A): -1.027 -0.017 -0.205 -0.654 0.395 -0.170 RESID 113 (A): 0.647 0.255 -1.743 -1.187 0.389 -0.529 RESID 114 (G): -0.389 ----- ----- -0.124 ----- -0.416 RESID 115 (A): ----- -0.468 1.165 1.713 -0.274 ----- RESID 116 (T): -1.597 0.661 ----- -5.726 -4.362 -0.361 RESID 119 (P): ----- -0.532 ----- ----- -0.034 ----- RESID 120 (T): 6.552 ----- 1.479 ----- 0.604 0.008 RESID 121 (S): -1.657 -0.339 -0.860 0.960 0.049 -1.078 RESID 122 (V): -3.403 0.554 -1.460 -1.104 1.369 -0.328 RESID 123 (V): -6.316 0.586 -0.935 -1.742 0.275 0.250 RESID 124 (F): -2.041 0.364 0.255 -3.387 -0.387 -0.169 RESID 125 (I): 1.318 -0.143 -1.953 2.189 1.453 0.072 RESID 126 (V): 6.189 -0.269 0.170 -0.170 0.170 -0.819 RESID 127 (P): ----- -0.625 -0.105 0.520 -0.117 ----- RESID 128 (G): -4.261 ----- ----- 1.147 ----- -0.771 RESID 129 (S): -6.135 0.347 4.186 -3.317 ----- -0.583 RESID 130 (N): 1.166 -0.530 1.803 1.775 3.706 -0.207 RESID 131 (K): 1.467 -0.254 -0.522 1.187 -3.123 0.150 RESID 132 (K): -2.797 ----- -1.813 0.440 -1.132 -0.911 RESID 133 (K): ----- -0.007 -1.191 -0.019 1.266 ----- RESID 134 (D): 2.185 0.053 0.096 -0.404 0.484 0.550 RESID 135 (G): 0.827 ----- 1.473 0.537 ----- 0.620 RESID 136 (K): -2.568 -0.236 -1.445 2.353 -1.611 0.203 RESID 137 (N): -0.166 0.159 -0.275 -1.526 0.138 -0.239 RESID 138 (K): 1.988 -0.198 ----- -0.861 -0.217 0.336 RESID 139 (E): 1.830 ----- ----- -2.649 0.709 -0.481 RESID 141 (E): 2.623 0.291 ----- 4.583 2.846 -0.198 RESID 142 (Y): -5.483 1.002 -1.819 -3.984 1.278 -1.627 RESID 143 (K): 3.949 0.173 -0.616 -0.128 0.157 -0.762 RESID 144 (E): -0.029 0.121 0.578 0.481 -0.228 0.485 RESID 145 (S): 0.184 0.200 -0.167 0.274 0.226 0.065 RESID 146 (F): -0.856 -0.030 -0.593 2.439 1.168 0.054 RESID 147 (N): 1.115 0.110 0.561 -0.576 -0.083 0.069 RESID 148 (E): -1.021 -0.060 0.679 0.309 0.446 -0.205 RESID 149 (V): 2.378 -0.202 -0.438 0.774 -0.927 0.068 RESID 150 (V): -0.878 -0.363 -0.676 1.970 1.056 -0.026 RESID 151 (K): -1.375 -0.002 0.605 0.540 0.354 -0.315 RESID 152 (E): 0.781 -0.060 0.467 0.908 0.373 -0.515 RESID 153 (V): 0.393 -0.294 0.666 2.875 0.193 0.829 RESID 154 (Q): -0.465 -0.148 2.261 1.714 -1.019 1.043 RESID 155 (A): -0.979 -0.711 2.711 1.484 -0.927 -0.169 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 108 Average Difference: 0.741 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 121 Average Difference: -0.003 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.425 ppm Count: 103 Average Difference: -0.080 +/- 1.430 ppm DATA CS_STAT_INFO CA RMS: 1.640 ppm Count: 113 Average Difference: -0.223 +/- 1.632 ppm DATA CS_STAT_INFO CB RMS: 1.612 ppm Count: 106 Average Difference: -0.416 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 108 Average Difference: 0.115 +/- 0.553 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 122.626 2.310 RESID 37 (K): HA 4.053 4.053 4.124 -0.071 RESID 37 (K): C 172.929 172.929 177.976 -5.047 RESID 37 (K): CA 60.975 60.975 58.760 2.215 RESID 37 (K): CB 32.607 32.607 32.268 0.339 RESID 37 (K): H 7.564 7.564 8.382 -0.818 RESID 38 (K): N 118.300 118.300 118.306 -0.006 RESID 38 (K): HA 4.045 4.045 4.028 0.017 RESID 38 (K): C 179.361 179.361 178.362 0.999 RESID 38 (K): CA 59.930 59.930 58.695 1.235 RESID 38 (K): CB 32.885 32.885 31.711 1.174 RESID 38 (K): H 8.234 8.234 8.293 -0.059 RESID 39 (L): N 122.081 122.081 121.272 0.809 RESID 39 (L): HA 4.135 4.135 3.932 0.203 RESID 39 (L): C 178.433 178.433 177.918 0.515 RESID 39 (L): CA 57.726 57.726 58.781 -1.055 RESID 39 (L): CB 40.588 40.588 41.682 -1.094 RESID 39 (L): H 7.856 7.856 7.656 0.200 RESID 40 (N): N 118.758 118.758 116.507 2.251 RESID 40 (N): HA 3.994 3.994 4.212 -0.218 RESID 40 (N): C 176.246 176.246 177.282 -1.036 RESID 40 (N): CA 57.843 57.843 56.364 1.479 RESID 40 (N): CB 40.430 40.430 37.965 2.465 RESID 40 (N): H 9.241 9.241 7.693 1.548 RESID 41 (K): N 115.665 115.665 119.803 -4.138 RESID 41 (K): HA 3.929 3.929 3.859 0.070 RESID 41 (K): C 179.318 179.318 179.065 0.253 RESID 41 (K): CA 60.130 60.130 59.446 0.684 RESID 41 (K): CB 32.580 32.580 31.981 0.599 RESID 41 (K): H 7.239 7.239 7.677 -0.438 RESID 42 (K): N 119.038 119.038 119.290 -0.252 RESID 42 (K): HA 4.037 4.037 4.001 0.036 RESID 42 (K): C 180.428 180.428 179.066 1.362 RESID 42 (K): CA 60.178 60.178 59.696 0.482 RESID 42 (K): CB 33.670 33.670 32.485 1.185 RESID 42 (K): H 7.358 7.358 7.869 -0.511 RESID 43 (V): N 122.489 122.489 119.960 2.529 RESID 43 (V): HA 3.263 3.263 3.771 -0.508 RESID 43 (V): C 177.823 177.823 178.353 -0.530 RESID 43 (V): CA 67.836 67.836 66.602 1.234 RESID 43 (V): CB 31.523 31.523 31.258 0.265 RESID 43 (V): H 9.167 9.167 8.025 1.142 RESID 44 (L): N 119.740 119.740 119.834 -0.094 RESID 44 (L): HA 3.964 3.964 3.742 0.222 RESID 44 (L): C 179.700 179.700 179.184 0.516 RESID 44 (L): CA 58.742 58.742 58.591 0.151 RESID 44 (L): CB 41.239 41.239 40.910 0.329 RESID 44 (L): H 8.437 8.437 8.774 -0.337 RESID 45 (K): N 119.832 119.832 117.978 1.854 RESID 45 (K): HA 4.013 4.013 3.956 0.057 RESID 45 (K): C 178.847 178.847 179.438 -0.591 RESID 45 (K): CA 60.146 60.146 59.566 0.580 RESID 45 (K): CB 32.583 32.583 31.914 0.669 RESID 45 (K): H 7.857 7.857 8.174 -0.317 RESID 46 (T): N 116.695 116.695 117.206 -0.511 RESID 46 (T): HA 4.327 4.327 4.119 0.208 RESID 46 (T): C 176.211 176.211 176.596 -0.385 RESID 46 (T): CA 68.237 68.237 66.561 1.676 RESID 46 (T): CB 68.312 68.312 68.960 -0.648 RESID 46 (T): H 7.796 7.796 8.052 -0.256 RESID 47 (V): N 122.013 122.013 121.797 0.216 RESID 47 (V): HA 3.235 3.235 3.573 -0.338 RESID 47 (V): C 177.909 177.909 177.238 0.671 RESID 47 (V): CA 67.838 67.838 65.546 2.292 RESID 47 (V): CB 31.706 31.706 31.665 0.041 RESID 47 (V): H 8.762 8.762 8.372 0.390 RESID 48 (K): N 118.035 118.035 119.747 -1.712 RESID 48 (K): HA 3.828 3.828 4.062 -0.234 RESID 48 (K): CA 59.960 59.960 59.308 0.652 RESID 48 (K): CB 32.837 32.837 32.184 0.652 RESID 48 (K): H 7.492 7.492 8.314 -0.822 RESID 49 (K): N 120.565 120.565 118.632 1.933 RESID 49 (K): HA 3.952 3.952 4.009 -0.057 RESID 49 (K): C 179.608 179.608 178.604 1.004 RESID 49 (K): CA 59.950 59.950 58.955 0.995 RESID 49 (K): CB 33.723 33.723 32.398 1.325 RESID 49 (K): H 7.498 7.498 8.018 -0.520 RESID 50 (A): N 122.192 122.192 119.884 2.308 RESID 50 (A): HA 3.467 3.467 4.040 -0.573 RESID 50 (A): C 179.970 179.970 178.892 1.078 RESID 50 (A): CA 54.950 54.950 53.856 1.093 RESID 50 (A): CB 19.270 19.270 18.284 0.986 RESID 50 (A): H 8.529 8.529 7.758 0.771 RESID 51 (S): N 116.624 116.624 114.304 2.320 RESID 51 (S): HA 4.696 4.696 4.083 0.613 RESID 51 (S): C 178.705 178.705 176.352 2.353 RESID 51 (S): CA 62.206 62.206 61.478 0.728 RESID 51 (S): CB 62.918 62.918 63.005 -0.087 RESID 51 (S): H 8.542 8.542 7.947 0.595 RESID 52 (K): N 124.866 124.866 119.386 5.480 RESID 52 (K): HA 4.051 4.051 4.178 -0.127 RESID 52 (K): C 177.563 177.563 176.947 0.616 RESID 52 (K): CA 59.290 59.290 57.335 1.955 RESID 52 (K): CB 32.104 32.104 32.561 -0.457 RESID 52 (K): H 7.553 7.553 7.481 0.072 RESID 53 (A): N 118.801 118.801 120.958 -2.157 RESID 53 (A): HA 4.280 4.280 4.407 -0.127 RESID 53 (A): C 175.253 175.253 176.620 -1.367 RESID 53 (A): CA 52.222 52.222 51.529 0.693 RESID 53 (A): CB 19.566 19.566 18.942 0.624 RESID 53 (A): H 7.092 7.092 7.542 -0.450 RESID 54 (K): N 112.119 112.119 116.504 -4.385 RESID 54 (K): HA 4.027 4.027 3.907 0.120 RESID 54 (K): C 177.191 177.191 176.057 1.134 RESID 54 (K): CA 57.435 57.435 57.589 -0.154 RESID 54 (K): CB 28.420 28.420 30.283 -1.863 RESID 54 (K): H 7.644 7.644 7.564 0.080 RESID 55 (N): N 116.236 116.236 114.362 1.874 RESID 55 (N): HA 5.090 5.090 4.683 0.407 RESID 55 (N): C 173.176 173.176 174.440 -1.264 RESID 55 (N): CA 51.617 51.617 54.647 -3.030 RESID 55 (N): CB 40.642 40.642 40.442 0.200 RESID 55 (N): H 8.099 8.099 7.831 0.268 RESID 56 (V): N 115.268 115.268 115.473 -0.205 RESID 56 (V): HA 4.864 4.864 4.281 0.583 RESID 56 (V): C 175.526 175.526 174.626 0.900 RESID 56 (V): CA 61.314 61.314 61.016 0.298 RESID 56 (V): CB 35.532 35.532 33.197 2.335 RESID 56 (V): H 7.621 7.621 7.423 0.198 RESID 57 (K): N 126.903 126.903 127.704 -0.801 RESID 57 (K): HA 4.682 4.682 4.742 -0.060 RESID 57 (K): C 175.564 175.564 175.328 0.236 RESID 57 (K): CA 54.694 54.694 54.157 0.537 RESID 57 (K): CB 33.975 33.975 33.456 0.519 RESID 57 (K): H 9.006 9.006 8.376 0.630 RESID 58 (R): N 122.053 122.053 123.904 -1.851 RESID 58 (R): HA 4.850 4.850 4.424 0.426 RESID 58 (R): C 176.136 176.136 176.503 -0.367 RESID 58 (R): CA 56.100 56.100 55.499 0.601 RESID 58 (R): CB 33.752 33.752 31.069 2.683 RESID 58 (R): H 8.994 8.994 8.897 0.097 RESID 59 (G): N 110.836 110.836 112.196 -1.360 RESID 59 (G): C 173.053 173.053 173.657 -0.604 RESID 59 (G): CA 45.028 45.028 44.296 0.732 RESID 59 (G): H 8.205 8.205 8.412 -0.207 RESID 60 (V): N 119.573 119.573 122.088 -2.515 RESID 60 (V): HA 4.117 4.117 3.653 0.464 RESID 60 (V): C 176.366 176.366 176.677 -0.311 RESID 60 (V): CA 67.542 67.542 65.388 2.155 RESID 60 (V): CB 32.147 32.147 32.120 0.027 RESID 60 (V): H 8.219 8.219 8.562 -0.343 RESID 61 (K): N 117.987 117.987 118.967 -0.980 RESID 61 (K): HA 3.896 3.896 3.946 -0.050 RESID 61 (K): C 180.230 180.230 178.356 1.874 RESID 61 (K): CA 60.492 60.492 60.323 0.169 RESID 61 (K): CB 32.356 32.356 32.139 0.217 RESID 61 (K): H 8.112 8.112 8.334 -0.222 RESID 62 (E): N 117.610 117.610 118.479 -0.869 RESID 62 (E): HA 3.937 3.937 4.051 -0.114 RESID 62 (E): C 180.103 180.103 179.192 0.911 RESID 62 (E): CA 59.119 59.119 59.480 -0.361 RESID 62 (E): CB 30.052 30.052 28.819 1.233 RESID 62 (E): H 8.493 8.493 8.338 0.155 RESID 63 (V): N 120.585 120.585 121.015 -0.430 RESID 63 (V): HA 3.478 3.478 3.953 -0.475 RESID 63 (V): C 176.970 176.970 177.668 -0.698 RESID 63 (V): CA 68.197 68.197 67.053 1.144 RESID 63 (V): CB 31.632 31.632 31.811 -0.180 RESID 63 (V): H 8.241 8.241 7.896 0.345 RESID 64 (V): N 118.622 118.622 119.398 -0.776 RESID 64 (V): HA 3.333 3.333 3.507 -0.174 RESID 64 (V): C 177.709 177.709 177.644 0.065 RESID 64 (V): CA 67.751 67.751 66.490 1.261 RESID 64 (V): CB 31.553 31.553 31.523 0.030 RESID 64 (V): H 8.510 8.510 8.039 0.471 RESID 65 (K): N 118.138 118.138 119.392 -1.254 RESID 65 (K): HA 3.855 3.855 3.966 -0.111 RESID 65 (K): C 178.693 178.693 178.689 0.004 RESID 65 (K): CA 59.986 59.986 59.710 0.276 RESID 65 (K): CB 32.800 32.800 32.157 0.643 RESID 65 (K): H 7.533 7.533 8.081 -0.548 RESID 66 (A): N 120.585 120.585 122.009 -1.424 RESID 66 (A): HA 4.049 4.049 4.121 -0.072 RESID 66 (A): C 179.745 179.745 178.951 0.794 RESID 66 (A): CA 55.288 55.288 54.533 0.755 RESID 66 (A): CB 19.207 19.207 18.304 0.903 RESID 66 (A): H 7.489 7.489 7.946 -0.457 RESID 67 (L): N 119.402 119.402 115.870 3.532 RESID 67 (L): HA 3.976 3.976 4.165 -0.189 RESID 67 (L): C 180.917 180.917 178.290 2.627 RESID 67 (L): CA 58.115 58.115 56.954 1.161 RESID 67 (L): CB 42.554 42.554 41.853 0.701 RESID 67 (L): H 8.332 8.332 7.593 0.739 RESID 68 (R): N 116.408 116.408 119.098 -2.690 RESID 68 (R): HA 3.787 3.787 4.124 -0.337 RESID 68 (R): C 178.472 178.472 178.014 0.458 RESID 68 (R): CA 59.581 59.581 58.377 1.204 RESID 68 (R): CB 29.946 29.946 30.593 -0.647 RESID 68 (R): H 8.147 8.147 8.054 0.093 RESID 69 (K): N 117.866 117.866 117.309 0.557 RESID 69 (K): HA 4.232 4.232 4.201 0.031 RESID 69 (K): C 177.005 177.005 176.933 0.072 RESID 69 (K): CA 56.788 56.788 57.075 -0.287 RESID 69 (K): CB 33.008 33.008 32.542 0.466 RESID 69 (K): H 7.606 7.606 8.184 -0.578 RESID 70 (G): N 106.799 106.799 104.553 2.246 RESID 70 (G): C 175.547 175.547 174.445 1.102 RESID 70 (G): CA 45.969 45.969 44.963 1.006 RESID 70 (G): H 7.678 7.678 7.755 -0.077 RESID 71 (E): N 119.492 119.492 122.638 -3.146 RESID 71 (E): HA 4.199 4.199 4.298 -0.099 RESID 71 (E): C 175.625 175.625 175.332 0.293 RESID 71 (E): CA 57.696 57.696 55.619 2.077 RESID 71 (E): CB 29.620 29.620 28.515 1.105 RESID 71 (E): H 7.686 7.686 8.521 -0.835 RESID 72 (K): N 118.433 118.433 121.018 -2.585 RESID 72 (K): HA 4.863 4.863 4.475 0.388 RESID 72 (K): C 175.983 175.983 176.117 -0.134 RESID 72 (K): CA 54.299 54.299 54.316 -0.017 RESID 72 (K): CB 35.140 35.140 33.844 1.296 RESID 72 (K): H 8.202 8.202 7.637 0.565 RESID 73 (G): N 104.719 104.719 107.548 -2.829 RESID 73 (G): C 172.071 172.071 173.216 -1.145 RESID 73 (G): CA 46.798 46.798 45.878 0.920 RESID 73 (G): H 7.214 7.214 8.895 -1.681 RESID 74 (L): N 125.471 125.471 123.061 2.410 RESID 74 (L): HA 4.992 4.992 4.956 0.036 RESID 74 (L): C 174.651 174.651 174.547 0.104 RESID 74 (L): CA 54.686 54.686 55.058 -0.372 RESID 74 (L): CB 47.360 47.360 46.002 1.358 RESID 74 (L): H 8.930 8.930 8.104 0.826 RESID 75 (V): N 130.975 130.975 127.383 3.592 RESID 75 (V): HA 4.649 4.649 3.881 0.768 RESID 75 (V): C 173.868 173.868 175.460 -1.592 RESID 75 (V): CA 62.513 62.513 61.839 0.674 RESID 75 (V): CB 32.856 32.856 31.114 1.742 RESID 75 (V): H 8.549 8.549 8.838 -0.289 RESID 76 (V): N 127.452 127.452 128.992 -1.540 RESID 76 (V): HA 4.645 4.645 4.642 0.003 RESID 76 (V): C 173.931 173.931 175.519 -1.588 RESID 76 (V): CA 61.015 61.015 62.395 -1.381 RESID 76 (V): CB 33.844 33.844 31.650 2.194 RESID 76 (V): H 8.754 8.754 8.854 -0.100 RESID 77 (I): N 126.301 126.301 127.407 -1.106 RESID 77 (I): HA 4.455 4.455 4.879 -0.424 RESID 77 (I): C 174.965 174.965 175.044 -0.079 RESID 77 (I): CA 59.842 59.842 57.697 2.145 RESID 77 (I): CB 40.257 40.257 41.263 -1.006 RESID 77 (I): H 8.530 8.530 8.988 -0.458 RESID 78 (A): N 128.716 128.716 126.166 2.550 RESID 78 (A): HA 4.469 4.469 4.704 -0.235 RESID 78 (A): C 177.979 177.979 177.918 0.061 RESID 78 (A): CA 52.398 52.398 51.706 0.692 RESID 78 (A): CB 19.600 19.600 19.292 0.308 RESID 78 (A): H 8.538 8.538 8.137 0.401 RESID 79 (G): N 104.343 104.343 109.613 -5.270 RESID 79 (G): C 173.472 173.472 174.523 -1.051 RESID 79 (G): CA 46.239 46.239 46.273 -0.034 RESID 79 (G): H 9.090 9.090 8.306 0.784 RESID 80 (D): N 118.154 118.154 116.936 1.218 RESID 80 (D): HA 4.855 4.855 4.740 0.115 RESID 80 (D): C 176.500 176.500 175.899 0.601 RESID 80 (D): CA 52.804 52.804 54.032 -1.228 RESID 80 (D): CB 39.410 39.410 41.716 -2.306 RESID 80 (D): H 8.603 8.603 8.034 0.569 RESID 81 (I): N 118.477 118.477 117.779 0.698 RESID 81 (I): HA 4.073 4.073 4.252 -0.179 RESID 81 (I): C 173.822 173.822 174.563 -0.741 RESID 81 (I): CA 59.882 59.882 60.820 -0.938 RESID 81 (I): CB 39.136 39.136 39.036 0.100 RESID 81 (I): H 6.846 6.846 7.573 -0.727 RESID 82 (S): N 117.552 117.552 116.626 0.926 RESID 82 (S): HA 4.628 4.628 4.886 -0.258 RESID 82 (S): C 176.920 176.920 173.238 3.682 RESID 82 (S): CA 55.444 55.444 55.723 -0.279 RESID 82 (S): CB 65.268 65.268 65.019 0.249 RESID 82 (S): H 7.774 7.774 7.807 -0.033 RESID 83 (P): HA 4.259 4.259 4.643 -0.384 RESID 83 (P): CA 62.312 62.312 62.670 -0.358 RESID 83 (P): CB 30.564 30.564 32.169 -1.605 RESID 84 (A): N 122.207 122.207 120.359 1.848 RESID 84 (A): HA 3.978 3.978 4.254 -0.276 RESID 84 (A): C 178.699 178.699 179.249 -0.550 RESID 84 (A): CA 54.704 54.704 54.057 0.647 RESID 84 (A): CB 19.393 19.393 19.001 0.392 RESID 84 (A): H 8.091 8.091 8.297 -0.206 RESID 85 (D): N 113.440 113.440 119.091 -5.651 RESID 85 (D): HA 4.338 4.338 4.427 -0.089 RESID 85 (D): C 177.723 177.723 177.868 -0.145 RESID 85 (D): CA 56.203 56.203 57.099 -0.896 RESID 85 (D): CB 40.562 40.562 40.114 0.448 RESID 85 (D): H 8.148 8.148 8.684 -0.536 RESID 86 (V): N 116.604 116.604 119.544 -2.940 RESID 86 (V): HA 3.925 3.925 3.928 -0.003 RESID 86 (V): C 176.966 176.966 177.744 -0.778 RESID 86 (V): CA 65.241 65.241 65.202 0.039 RESID 86 (V): CB 32.467 32.467 31.610 0.857 RESID 86 (V): H 7.538 7.538 8.083 -0.545 RESID 87 (I): N 108.211 108.211 117.638 -9.427 RESID 87 (I): HA 4.565 4.565 3.730 0.835 RESID 87 (I): C 178.116 178.116 176.999 1.117 RESID 87 (I): CA 60.165 60.165 63.616 -3.451 RESID 87 (I): CB 41.048 41.048 37.201 3.847 RESID 87 (I): H 7.283 7.283 7.625 -0.342 RESID 88 (S): N 116.088 116.088 115.985 0.103 RESID 88 (S): HA 4.538 4.538 4.333 0.205 RESID 88 (S): CA 61.852 61.852 61.276 0.576 RESID 88 (S): CB 62.604 62.604 64.014 -1.411 RESID 88 (S): H 7.845 7.845 7.948 -0.103 RESID 89 (H): N 121.004 121.004 120.569 0.435 RESID 89 (H): HA 4.590 4.590 4.576 0.014 RESID 89 (H): C 176.530 176.530 176.779 -0.249 RESID 89 (H): CA 56.554 56.554 58.357 -1.803 RESID 89 (H): CB 33.261 33.261 30.078 3.183 RESID 89 (H): H 8.450 8.450 8.047 0.403 RESID 90 (I): N 123.909 123.909 122.811 1.098 RESID 90 (I): HA 4.583 4.583 3.192 1.391 RESID 90 (I): CA 62.230 62.230 66.909 -4.678 RESID 90 (I): CB 42.418 42.418 35.457 6.961 RESID 90 (I): H 8.142 8.142 8.068 0.074 RESID 91 (P): HA 2.974 2.974 4.322 -1.348 RESID 91 (P): C 177.132 177.132 178.546 -1.414 RESID 91 (P): CA 66.917 66.917 65.815 1.102 RESID 91 (P): CB 31.519 31.519 31.035 0.484 RESID 92 (V): N 114.761 114.761 119.256 -4.495 RESID 92 (V): HA 3.570 3.570 3.749 -0.179 RESID 92 (V): C 177.995 177.995 178.180 -0.185 RESID 92 (V): CA 66.358 66.358 66.475 -0.117 RESID 92 (V): CB 31.694 31.694 31.436 0.258 RESID 92 (V): H 6.505 6.505 7.199 -0.694 RESID 93 (L): N 120.572 120.572 118.804 1.768 RESID 93 (L): HA 4.200 4.200 4.233 -0.033 RESID 93 (L): C 180.452 180.452 178.573 1.879 RESID 93 (L): CA 57.938 57.938 58.560 -0.622 RESID 93 (L): CB 43.394 43.394 41.349 2.045 RESID 93 (L): H 7.432 7.432 8.560 -1.128 RESID 94 (C): N 117.330 117.330 118.763 -1.433 RESID 94 (C): HA 3.827 3.827 4.248 -0.421 RESID 94 (C): C 177.986 177.986 176.923 1.063 RESID 94 (C): CA 65.483 65.483 62.205 3.278 RESID 94 (C): CB 26.552 26.552 26.808 -0.256 RESID 94 (C): H 8.423 8.423 8.142 0.281 RESID 95 (E): N 120.766 120.766 118.973 1.793 RESID 95 (E): HA 3.512 3.512 4.219 -0.707 RESID 95 (E): C 180.736 180.736 177.459 3.277 RESID 95 (E): CA 59.909 59.909 58.271 1.638 RESID 95 (E): CB 29.108 29.108 29.629 -0.521 RESID 95 (E): H 8.237 8.237 8.031 0.206 RESID 96 (D): N 120.591 120.591 119.618 0.973 RESID 96 (D): HA 4.311 4.311 4.538 -0.227 RESID 96 (D): C 178.004 178.004 177.194 0.810 RESID 96 (D): CA 57.549 57.549 56.200 1.349 RESID 96 (D): CB 41.083 41.083 41.447 -0.364 RESID 96 (D): H 8.345 8.345 7.914 0.431 RESID 97 (H): N 115.844 115.844 115.628 0.216 RESID 97 (H): HA 4.575 4.575 4.819 -0.244 RESID 97 (H): C 173.728 173.728 174.706 -0.978 RESID 97 (H): CA 57.418 57.418 55.542 1.876 RESID 97 (H): CB 30.067 30.067 32.835 -2.768 RESID 97 (H): H 7.663 7.663 8.155 -0.492 RESID 98 (S): N 114.813 114.813 115.013 -0.200 RESID 98 (S): HA 4.097 4.097 4.155 -0.058 RESID 98 (S): C 173.789 173.789 173.272 0.517 RESID 98 (S): CA 59.255 59.255 59.113 0.142 RESID 98 (S): CB 61.602 61.602 61.871 -0.269 RESID 98 (S): H 7.861 7.861 7.919 -0.058 RESID 99 (V): N 123.227 123.227 123.518 -0.291 RESID 99 (V): HA 4.157 4.157 4.468 -0.311 RESID 99 (V): C 174.345 174.345 174.558 -0.213 RESID 99 (V): CA 58.923 58.923 58.861 0.062 RESID 99 (V): CB 35.133 35.133 35.099 0.034 RESID 99 (V): H 8.603 8.603 7.928 0.675 RESID 100 (P): HA 4.260 4.260 4.490 -0.231 RESID 100 (P): C 173.335 173.335 175.166 -1.831 RESID 100 (P): CA 63.165 63.165 63.050 0.115 RESID 100 (P): CB 32.083 32.083 29.896 2.187 RESID 101 (Y): N 114.840 114.840 124.394 -9.554 RESID 101 (Y): HA 5.900 5.900 4.782 1.118 RESID 101 (Y): C 170.503 170.503 173.529 -3.026 RESID 101 (Y): CA 53.986 53.986 55.968 -1.982 RESID 101 (Y): CB 41.998 41.998 40.729 1.269 RESID 101 (Y): H 6.219 6.219 7.952 -1.733 RESID 102 (I): N 112.118 112.118 125.502 -13.384 RESID 102 (I): HA 4.488 4.488 4.181 0.307 RESID 102 (I): C 171.963 171.963 173.362 -1.399 RESID 102 (I): CA 55.343 55.343 58.693 -3.350 RESID 102 (I): CB 43.317 43.317 41.898 1.419 RESID 102 (I): H 7.954 7.954 8.742 -0.788 RESID 103 (F): N 122.272 122.272 124.278 -2.006 RESID 103 (F): HA 5.945 5.945 5.421 0.524 RESID 103 (F): C 176.374 176.374 173.936 2.438 RESID 103 (F): CA 56.520 56.520 54.794 1.726 RESID 103 (F): CB 40.518 40.518 41.425 -0.907 RESID 103 (F): H 8.087 8.087 8.122 -0.035 RESID 104 (I): N 114.672 114.672 116.819 -2.147 RESID 104 (I): HA 2.991 2.991 4.464 -1.473 RESID 104 (I): C 175.387 175.387 174.039 1.348 RESID 104 (I): CA 57.903 57.903 58.020 -0.117 RESID 104 (I): CB 38.207 38.207 40.157 -1.950 RESID 104 (I): H 8.847 8.847 8.946 -0.099 RESID 105 (P): HA 3.918 3.918 4.701 -0.783 RESID 105 (P): C 177.442 177.442 175.957 1.485 RESID 105 (P): CA 64.823 64.823 63.309 1.514 RESID 105 (P): CB 35.906 35.906 30.501 5.405 RESID 106 (S): N 113.113 113.113 118.823 -5.710 RESID 106 (S): HA 4.261 4.261 4.622 -0.361 RESID 106 (S): C 175.111 175.111 174.564 0.547 RESID 106 (S): CA 60.111 60.111 57.189 2.922 RESID 106 (S): CB 63.687 63.687 64.621 -0.934 RESID 106 (S): H 7.904 7.904 8.067 -0.163 RESID 107 (K): N 119.830 119.830 128.372 -8.542 RESID 107 (K): HA 4.187 4.187 3.987 0.200 RESID 107 (K): CA 58.783 58.783 60.423 -1.640 RESID 107 (K): CB 30.951 30.951 32.455 -1.504 RESID 107 (K): H 8.314 8.314 8.714 -0.400 RESID 108 (Q): N 123.860 123.860 119.200 4.660 RESID 108 (Q): HA 4.001 4.001 4.010 -0.009 RESID 108 (Q): CA 58.831 58.831 58.953 -0.122 RESID 108 (Q): CB 28.451 28.451 28.187 0.264 RESID 108 (Q): H 8.510 8.510 8.585 -0.075 RESID 109 (D): N 121.145 121.145 120.688 0.457 RESID 109 (D): HA 4.389 4.389 4.406 -0.017 RESID 109 (D): C 178.552 178.552 178.455 0.097 RESID 109 (D): H 7.966 7.966 7.789 0.177 RESID 110 (L): N 121.098 121.098 121.062 0.036 RESID 110 (L): HA 3.955 3.955 3.940 0.015 RESID 110 (L): C 178.953 178.953 178.859 0.094 RESID 110 (L): CA 56.538 56.538 57.962 -1.424 RESID 110 (L): CB 40.845 40.845 41.987 -1.143 RESID 110 (L): H 7.932 7.932 8.152 -0.220 RESID 111 (G): N 105.659 105.659 105.347 0.312 RESID 111 (G): C 175.510 175.510 175.703 -0.193 RESID 111 (G): CA 47.037 47.037 47.025 0.012 RESID 111 (G): H 8.006 8.006 8.654 -0.648 RESID 112 (A): N 122.987 122.987 124.547 -1.560 RESID 112 (A): HA 4.112 4.112 4.064 0.049 RESID 112 (A): C 179.350 179.350 179.026 0.324 RESID 112 (A): CA 53.930 53.930 54.809 -0.880 RESID 112 (A): CB 18.727 18.727 18.260 0.467 RESID 112 (A): H 7.824 7.824 7.726 0.098 RESID 113 (A): N 121.466 121.466 120.135 1.331 RESID 113 (A): HA 4.189 4.189 4.010 0.179 RESID 113 (A): C 177.368 177.368 179.350 -1.982 RESID 113 (A): CA 53.750 53.750 54.774 -1.024 RESID 113 (A): CB 19.231 19.231 18.971 0.260 RESID 113 (A): H 7.785 7.785 7.864 -0.079 RESID 114 (G): N 104.016 104.016 105.136 -1.120 RESID 114 (G): CA 45.256 45.256 45.975 -0.719 RESID 114 (G): H 7.742 7.742 8.421 -0.679 RESID 115 (A): HA 4.100 4.100 4.541 -0.441 RESID 115 (A): C 176.526 176.526 175.217 1.309 RESID 115 (A): CA 53.482 53.482 51.638 1.844 RESID 115 (A): CB 19.825 19.825 19.760 0.065 RESID 116 (T): N 116.236 116.236 118.142 -1.906 RESID 116 (T): HA 4.718 4.718 4.080 0.638 RESID 116 (T): CA 57.275 57.275 63.293 -6.018 RESID 116 (T): CB 64.878 64.878 69.149 -4.271 RESID 116 (T): H 8.068 8.068 8.507 -0.439 RESID 119 (P): HA 4.072 4.072 4.539 -0.467 RESID 119 (P): CB 32.154 32.154 32.617 -0.464 RESID 120 (T): N 119.680 119.680 117.172 2.508 RESID 120 (T): C 175.333 175.333 174.941 0.392 RESID 120 (T): CB 71.769 71.769 70.056 1.713 RESID 120 (T): H 8.002 8.002 8.538 -0.536 RESID 121 (S): N 115.589 115.589 112.742 2.847 RESID 121 (S): HA 4.325 4.325 4.244 0.081 RESID 121 (S): C 172.929 172.929 172.719 0.210 RESID 121 (S): CA 59.722 59.722 59.636 0.086 RESID 121 (S): CB 64.608 64.608 62.693 1.915 RESID 121 (S): H 7.335 7.335 8.616 -1.281 RESID 122 (V): N 116.044 116.044 112.745 3.299 RESID 122 (V): HA 5.200 5.200 4.889 0.311 RESID 122 (V): C 172.465 172.465 173.958 -1.493 RESID 122 (V): CA 59.819 59.819 61.512 -1.693 RESID 122 (V): CB 33.368 33.368 35.001 -1.633 RESID 122 (V): H 7.152 7.152 7.258 -0.106 RESID 123 (V): N 119.350 119.350 119.342 0.008 RESID 123 (V): HA 5.091 5.091 5.013 0.078 RESID 123 (V): C 173.214 173.214 172.902 0.312 RESID 123 (V): CA 59.219 59.219 60.004 -0.785 RESID 123 (V): CB 36.362 36.362 36.105 0.257 RESID 123 (V): H 8.851 8.851 8.908 -0.057 RESID 124 (F): N 122.568 122.568 125.006 -2.438 RESID 124 (F): HA 5.613 5.613 5.342 0.271 RESID 124 (F): C 174.887 174.887 175.486 -0.599 RESID 124 (F): CA 52.961 52.961 55.474 -2.513 RESID 124 (F): CB 42.788 42.788 41.690 1.098 RESID 124 (F): H 9.051 9.051 9.200 -0.149 RESID 125 (I): N 127.707 127.707 127.999 -0.292 RESID 125 (I): HA 4.264 4.264 4.319 -0.055 RESID 125 (I): C 173.870 173.870 175.474 -1.604 RESID 125 (I): CA 61.789 61.789 60.256 1.533 RESID 125 (I): CB 39.785 39.785 37.486 2.299 RESID 125 (I): H 9.477 9.477 9.320 0.157 RESID 126 (V): N 126.579 126.579 119.751 6.828 RESID 126 (V): HA 4.566 4.566 4.887 -0.321 RESID 126 (V): C 173.829 173.829 173.962 -0.133 RESID 126 (V): CA 58.701 58.701 58.347 0.354 RESID 126 (V): CB 32.989 32.989 34.451 -1.462 RESID 126 (V): H 8.149 8.149 9.156 -1.007 RESID 127 (P): HA 4.035 4.035 4.626 -0.591 RESID 127 (P): C 177.766 177.766 176.650 1.116 RESID 127 (P): CA 63.684 63.684 63.248 0.436 RESID 127 (P): CB 32.178 32.178 29.963 2.215 RESID 128 (G): N 108.618 108.618 108.547 0.071 RESID 128 (G): CA 45.787 45.787 44.849 0.938 RESID 128 (G): H 7.970 7.970 8.368 -0.398 RESID 129 (S): N 113.620 113.620 116.280 -2.660 RESID 129 (S): HA 4.317 4.317 4.502 -0.185 RESID 129 (S): C 180.379 180.379 174.430 5.949 RESID 129 (S): CA 58.566 58.566 56.149 2.417 RESID 129 (S): H 7.952 7.952 7.836 0.116 RESID 130 (N): N 120.775 120.775 122.721 -1.946 RESID 130 (N): HA 3.964 3.964 4.370 -0.406 RESID 130 (N): C 178.664 178.664 176.981 1.683 RESID 130 (N): CA 57.689 57.689 56.176 1.513 RESID 130 (N): CB 42.288 42.288 38.282 4.006 RESID 130 (N): H 8.300 8.300 7.996 0.304 RESID 131 (K): N 119.316 119.316 118.842 0.474 RESID 131 (K): HA 4.095 4.095 4.338 -0.243 RESID 131 (K): C 178.290 178.290 177.911 0.379 RESID 131 (K): CA 59.062 59.062 57.960 1.102 RESID 131 (K): CB 29.745 29.745 32.352 -2.607 RESID 131 (K): H 7.896 7.896 8.504 -0.608 RESID 132 (K): N 117.523 117.523 119.436 -1.913 RESID 132 (K): C 176.927 176.927 179.268 -2.341 RESID 132 (K): CA 58.555 58.555 58.883 -0.327 RESID 132 (K): CB 30.578 30.578 31.747 -1.169 RESID 132 (K): H 7.791 7.791 7.953 -0.162 RESID 133 (K): HA 4.236 4.236 4.102 0.134 RESID 133 (K): C 176.606 176.606 177.068 -0.462 RESID 133 (K): CA 57.225 57.225 59.087 -1.862 RESID 133 (K): CB 33.151 33.151 32.546 0.605 RESID 134 (D): N 120.311 120.311 115.756 4.555 RESID 134 (D): HA 4.584 4.584 4.803 -0.219 RESID 134 (D): C 176.899 176.899 176.212 0.687 RESID 134 (D): CA 54.402 54.402 54.119 0.283 RESID 134 (D): CB 41.568 41.568 41.764 -0.196 RESID 134 (D): H 8.267 8.267 7.822 0.445 RESID 135 (G): N 108.751 108.751 108.517 0.234 RESID 135 (G): C 174.683 174.683 174.036 0.647 RESID 135 (G): CA 45.985 45.985 45.350 0.635 RESID 135 (G): H 8.235 8.235 7.363 0.872 RESID 136 (K): N 120.306 120.306 120.954 -0.648 RESID 136 (K): HA 4.279 4.279 4.237 0.042 RESID 136 (K): C 175.145 175.145 176.796 -1.651 RESID 136 (K): CA 56.875 56.875 56.555 0.320 RESID 136 (K): CB 32.987 32.987 32.996 -0.009 RESID 136 (K): H 8.148 8.148 7.996 0.152 RESID 137 (N): N 118.958 118.958 120.058 -1.100 RESID 137 (N): HA 4.707 4.707 4.546 0.161 RESID 137 (N): C 175.849 175.849 176.783 -0.934 RESID 137 (N): CA 53.816 53.816 55.205 -1.389 RESID 137 (N): CB 39.070 39.070 38.461 0.609 RESID 137 (N): H 8.406 8.406 8.631 -0.225 RESID 138 (K): N 121.782 121.782 121.142 0.640 RESID 138 (K): HA 4.255 4.255 3.968 0.287 RESID 138 (K): CA 56.641 56.641 59.196 -2.555 RESID 138 (K): CB 32.911 32.911 31.776 1.135 RESID 138 (K): H 8.316 8.316 8.375 -0.059 RESID 139 (E): N 121.053 121.053 117.372 3.681 RESID 139 (E): CA 57.449 57.449 59.518 -2.069 RESID 139 (E): CB 29.983 29.983 28.445 1.538 RESID 139 (E): H 8.459 8.459 8.477 -0.018 RESID 141 (E): N 122.191 122.191 119.909 2.282 RESID 141 (E): HA 4.268 4.268 4.045 0.223 RESID 141 (E): CA 64.025 64.025 59.675 4.350 RESID 141 (E): CB 32.117 32.117 29.409 2.708 RESID 141 (E): H 8.291 8.291 8.169 0.122 RESID 142 (Y): N 115.802 115.802 121.271 -5.469 RESID 142 (Y): HA 4.996 4.996 3.984 1.012 RESID 142 (Y): C 175.381 175.381 177.259 -1.878 RESID 142 (Y): CA 57.581 57.581 61.265 -3.684 RESID 142 (Y): CB 39.533 39.533 38.299 1.234 RESID 142 (Y): H 7.344 7.344 8.946 -1.602 RESID 143 (K): N 123.473 123.473 118.965 4.508 RESID 143 (K): HA 3.628 3.628 3.336 0.292 RESID 143 (K): C 177.659 177.659 178.592 -0.933 RESID 143 (K): CA 59.988 59.988 59.612 0.376 RESID 143 (K): CB 32.294 32.294 32.073 0.221 RESID 143 (K): H 7.376 7.376 8.055 -0.679 RESID 144 (E): N 118.799 118.799 118.776 0.023 RESID 144 (E): HA 4.048 4.048 3.993 0.055 RESID 144 (E): C 179.583 179.583 179.292 0.291 RESID 144 (E): CA 60.200 60.200 59.388 0.812 RESID 144 (E): CB 29.237 29.237 29.088 0.149 RESID 144 (E): H 8.558 8.558 7.959 0.599 RESID 145 (S): N 116.121 116.121 115.653 0.468 RESID 145 (S): HA 4.319 4.319 4.167 0.152 RESID 145 (S): C 176.522 176.522 176.792 -0.270 RESID 145 (S): CA 61.990 61.990 62.097 -0.107 RESID 145 (S): CB 63.293 63.293 63.097 0.196 RESID 145 (S): H 8.094 8.094 8.173 -0.079 RESID 146 (F): N 122.311 122.311 122.999 -0.688 RESID 146 (F): HA 4.021 4.021 4.052 -0.031 RESID 146 (F): C 176.001 176.001 176.736 -0.735 RESID 146 (F): CA 62.504 62.504 60.284 2.220 RESID 146 (F): CB 39.861 39.861 38.660 1.201 RESID 146 (F): H 8.536 8.536 8.568 -0.032 RESID 147 (N): N 117.908 117.908 116.986 0.922 RESID 147 (N): HA 4.252 4.252 4.128 0.124 RESID 147 (N): C 178.315 178.315 177.738 0.577 RESID 147 (N): CA 56.226 56.226 56.986 -0.760 RESID 147 (N): CB 37.990 37.990 38.034 -0.044 RESID 147 (N): H 8.795 8.795 8.748 0.047 RESID 148 (E): N 119.868 119.868 120.641 -0.773 RESID 148 (E): HA 4.024 4.024 3.972 0.052 RESID 148 (E): C 179.410 179.410 178.806 0.604 RESID 148 (E): CA 59.710 59.710 59.670 0.040 RESID 148 (E): CB 30.063 30.063 29.803 0.260 RESID 148 (E): H 7.764 7.764 7.872 -0.108 RESID 149 (V): N 119.684 119.684 117.675 2.009 RESID 149 (V): HA 3.544 3.544 3.729 -0.185 RESID 149 (V): C 177.613 177.613 177.975 -0.362 RESID 149 (V): CA 66.977 66.977 64.947 2.030 RESID 149 (V): CB 30.605 30.605 30.614 -0.009 RESID 149 (V): H 7.973 7.973 7.932 0.041 RESID 150 (V): N 119.782 119.782 121.627 -1.845 RESID 150 (V): HA 3.164 3.164 3.312 -0.148 RESID 150 (V): C 177.499 177.499 177.985 -0.486 RESID 150 (V): CA 68.301 68.301 67.050 1.251 RESID 150 (V): CB 31.483 31.483 31.021 0.462 RESID 150 (V): H 8.452 8.452 8.411 0.041 RESID 151 (K): N 118.842 118.842 118.199 0.643 RESID 151 (K): HA 4.024 4.024 3.870 0.154 RESID 151 (K): C 179.862 179.862 179.051 0.811 RESID 151 (K): CA 59.947 59.947 59.319 0.628 RESID 151 (K): CB 32.481 32.481 31.639 0.842 RESID 151 (K): H 7.595 7.595 7.865 -0.270 RESID 152 (E): N 120.243 120.243 119.892 0.351 RESID 152 (E): HA 4.052 4.052 4.081 -0.029 RESID 152 (E): C 179.528 179.528 179.028 0.500 RESID 152 (E): CA 60.178 60.178 59.428 0.750 RESID 152 (E): CB 29.949 29.949 29.522 0.427 RESID 152 (E): H 7.513 7.513 7.842 -0.329 RESID 153 (V): N 120.596 120.596 119.270 1.326 RESID 153 (V): HA 3.464 3.464 3.730 -0.266 RESID 153 (V): C 177.984 177.984 177.348 0.636 RESID 153 (V): CA 68.047 68.047 65.338 2.709 RESID 153 (V): CB 32.056 32.056 31.812 0.243 RESID 153 (V): H 8.649 8.649 7.867 0.782 RESID 154 (Q): N 118.317 118.317 118.308 0.009 RESID 154 (Q): HA 3.986 3.986 4.152 -0.166 RESID 154 (Q): C 178.984 178.984 177.283 1.701 RESID 154 (Q): CA 59.716 59.716 58.086 1.630 RESID 154 (Q): CB 28.261 28.261 29.292 -1.031 RESID 154 (Q): H 8.947 8.947 7.773 1.174 RESID 155 (A): N 120.688 120.688 121.957 -1.269 RESID 155 (A): HA 3.484 3.484 4.199 -0.715 RESID 155 (A): C 180.759 180.759 178.074 2.685 RESID 155 (A): CA 55.257 55.257 53.287 1.970 RESID 155 (A): CB 18.446 18.446 19.294 -0.848 RESID 155 (A): H 7.494 7.494 7.954 -0.460 N HA C CA CB H RESID 38 (K): -0.006 0.017 0.999 1.235 1.174 -0.059 RESID 39 (L): 0.809 0.203 0.515 -1.055 -1.094 0.200 RESID 40 (N): 2.251 -0.218 -1.036 1.479 2.465 1.548 RESID 41 (K): -4.138 0.070 0.253 0.684 0.599 -0.438 RESID 42 (K): -0.252 0.036 1.362 0.482 1.185 -0.511 RESID 43 (V): 2.529 -0.508 -0.530 1.234 0.265 1.142 RESID 44 (L): -0.094 0.222 0.516 0.151 0.329 -0.337 RESID 45 (K): 1.854 0.057 -0.591 0.580 0.669 -0.317 RESID 46 (T): -0.511 0.208 -0.385 1.676 -0.648 -0.256 RESID 47 (V): 0.216 -0.338 0.671 2.292 0.041 0.390 RESID 48 (K): -1.712 -0.234 ----- 0.652 0.652 -0.822 RESID 49 (K): 1.933 -0.057 1.004 0.995 1.325 -0.520 RESID 50 (A): 2.308 -0.573 1.078 1.093 0.986 0.771 RESID 51 (S): 2.320 0.613 2.353 0.728 -0.087 0.595 RESID 52 (K): 5.480 -0.127 0.616 1.955 -0.457 0.072 RESID 53 (A): -2.157 -0.127 -1.367 0.693 0.624 -0.450 RESID 54 (K): -4.385 0.120 1.134 -0.154 -1.863 0.080 RESID 55 (N): 1.874 0.407 -1.264 -3.030 0.200 0.268 RESID 56 (V): -0.205 0.583 0.900 0.298 2.335 0.198 RESID 57 (K): -0.801 -0.060 0.236 0.537 0.519 0.630 RESID 58 (R): -1.851 0.426 -0.367 0.601 2.683 0.097 RESID 59 (G): -1.360 ----- -0.604 0.732 ----- -0.207 RESID 60 (V): -2.515 0.464 -0.311 2.155 0.027 -0.343 RESID 61 (K): -0.980 -0.050 1.874 0.169 0.217 -0.222 RESID 62 (E): -0.869 -0.114 0.911 -0.361 1.233 0.155 RESID 63 (V): -0.430 -0.475 -0.698 1.144 -0.180 0.345 RESID 64 (V): -0.776 -0.174 0.065 1.261 0.030 0.471 RESID 65 (K): -1.254 -0.111 0.004 0.276 0.643 -0.548 RESID 66 (A): -1.424 -0.072 0.794 0.755 0.903 -0.457 RESID 67 (L): 3.532 -0.189 2.627 1.161 0.701 0.739 RESID 68 (R): -2.690 -0.337 0.458 1.204 -0.647 0.093 RESID 69 (K): 0.557 0.031 0.072 -0.287 0.466 -0.578 RESID 70 (G): 2.246 ----- 1.102 1.006 ----- -0.077 RESID 71 (E): -3.146 -0.099 0.293 2.077 1.105 -0.835 RESID 72 (K): -2.585 0.388 -0.134 -0.017 1.296 0.565 RESID 73 (G): -2.829 ----- -1.145 0.920 ----- -1.681 RESID 74 (L): 2.410 0.036 0.104 -0.372 1.358 0.826 RESID 75 (V): 3.592 0.768 -1.592 0.674 1.742 -0.289 RESID 76 (V): -1.540 0.003 -1.588 -1.381 2.194 -0.100 RESID 77 (I): -1.106 -0.424 -0.079 2.145 -1.006 -0.458 RESID 78 (A): 2.550 -0.235 0.061 0.692 0.308 0.401 RESID 79 (G): -5.270 ----- -1.051 -0.034 ----- 0.784 RESID 80 (D): 1.218 0.115 0.601 -1.228 -2.306 0.569 RESID 81 (I): 0.698 -0.179 -0.741 -0.938 0.100 -0.727 RESID 82 (S): 0.926 -0.258 3.682 -0.279 0.249 -0.033 RESID 83 (P): ----- -0.384 ----- -0.358 -1.605 ----- RESID 84 (A): 1.848 -0.276 -0.550 0.647 0.392 -0.206 RESID 85 (D): -5.651 -0.089 -0.145 -0.896 0.448 -0.536 RESID 86 (V): -2.940 -0.003 -0.778 0.039 0.857 -0.545 RESID 87 (I): -9.427 0.835 1.117 -3.451 3.847 -0.342 RESID 88 (S): 0.103 0.205 ----- 0.576 -1.411 -0.103 RESID 89 (H): 0.435 0.014 -0.249 -1.803 3.183 0.403 RESID 90 (I): 1.098 1.391 ----- -4.678 6.961 0.074 RESID 91 (P): ----- -1.348 -1.414 1.102 0.484 ----- RESID 92 (V): -4.495 -0.179 -0.185 -0.117 0.258 -0.694 RESID 93 (L): 1.768 -0.033 1.879 -0.622 2.045 -1.128 RESID 94 (C): -1.433 -0.421 1.063 3.278 -0.256 0.281 RESID 95 (E): 1.793 -0.707 3.277 1.638 -0.521 0.206 RESID 96 (D): 0.973 -0.227 0.810 1.349 -0.364 0.431 RESID 97 (H): 0.216 -0.244 -0.978 1.876 -2.768 -0.492 RESID 98 (S): -0.200 -0.058 0.517 0.142 -0.269 -0.058 RESID 99 (V): -0.291 -0.311 -0.213 0.062 0.034 0.675 RESID 100 (P): ----- -0.231 -1.831 0.115 2.187 ----- RESID 101 (Y): -9.554 1.118 -3.026 -1.982 1.269 -1.733 RESID 102 (I): -13.384 0.307 -1.399 -3.350 1.419 -0.788 RESID 103 (F): -2.006 0.524 2.438 1.726 -0.907 -0.035 RESID 104 (I): -2.147 -1.473 1.348 -0.117 -1.950 -0.099 RESID 105 (P): ----- -0.783 1.485 1.514 5.405 ----- RESID 106 (S): -5.710 -0.361 0.547 2.922 -0.934 -0.163 RESID 107 (K): -8.542 0.200 ----- -1.640 -1.504 -0.400 RESID 108 (Q): 4.660 -0.009 ----- -0.122 0.264 -0.075 RESID 109 (D): 0.457 -0.017 0.097 ----- ----- 0.177 RESID 110 (L): 0.036 0.015 0.094 -1.424 -1.143 -0.220 RESID 111 (G): 0.312 ----- -0.193 0.012 ----- -0.648 RESID 112 (A): -1.560 0.049 0.324 -0.880 0.467 0.098 RESID 113 (A): 1.331 0.179 -1.982 -1.024 0.260 -0.079 RESID 114 (G): -1.120 ----- ----- -0.719 ----- -0.679 RESID 115 (A): ----- -0.441 1.309 1.844 0.065 ----- RESID 116 (T): -1.906 0.638 ----- -6.018 -4.271 -0.439 RESID 119 (P): ----- -0.467 ----- ----- -0.464 ----- RESID 120 (T): 2.508 ----- 0.392 ----- 1.713 -0.536 RESID 121 (S): 2.847 0.081 0.210 0.086 1.915 -1.281 RESID 122 (V): 3.299 0.311 -1.493 -1.693 -1.633 -0.106 RESID 123 (V): 0.008 0.078 0.312 -0.785 0.257 -0.057 RESID 124 (F): -2.438 0.271 -0.599 -2.513 1.098 -0.149 RESID 125 (I): -0.292 -0.055 -1.604 1.533 2.299 0.157 RESID 126 (V): 6.828 -0.321 -0.133 0.354 -1.462 -1.007 RESID 127 (P): ----- -0.591 1.116 0.436 2.215 ----- RESID 128 (G): 0.071 ----- ----- 0.938 ----- -0.398 RESID 129 (S): -2.660 -0.185 5.949 2.417 ----- 0.116 RESID 130 (N): -1.946 -0.406 1.683 1.513 4.006 0.304 RESID 131 (K): 0.474 -0.243 0.379 1.102 -2.607 -0.608 RESID 132 (K): -1.913 ----- -2.341 -0.327 -1.169 -0.162 RESID 133 (K): ----- 0.134 -0.462 -1.862 0.605 ----- RESID 134 (D): 4.555 -0.219 0.687 0.283 -0.196 0.445 RESID 135 (G): 0.234 ----- 0.647 0.635 ----- 0.872 RESID 136 (K): -0.648 0.042 -1.651 0.320 -0.009 0.152 RESID 137 (N): -1.100 0.161 -0.934 -1.389 0.609 -0.225 RESID 138 (K): 0.640 0.287 ----- -2.555 1.135 -0.059 RESID 139 (E): 3.681 ----- ----- -2.069 1.538 -0.018 RESID 141 (E): 2.282 0.223 ----- 4.350 2.708 0.122 RESID 142 (Y): -5.469 1.012 -1.878 -3.684 1.234 -1.602 RESID 143 (K): 4.508 0.292 -0.933 0.376 0.221 -0.679 RESID 144 (E): 0.023 0.055 0.291 0.812 0.149 0.599 RESID 145 (S): 0.468 0.152 -0.270 -0.107 0.196 -0.079 RESID 146 (F): -0.688 -0.031 -0.735 2.220 1.201 -0.032 RESID 147 (N): 0.922 0.124 0.577 -0.760 -0.044 0.047 RESID 148 (E): -0.773 0.052 0.604 0.040 0.260 -0.108 RESID 149 (V): 2.009 -0.185 -0.362 2.030 -0.009 0.041 RESID 150 (V): -1.845 -0.148 -0.486 1.251 0.462 0.041 RESID 151 (K): 0.643 0.154 0.811 0.628 0.842 -0.270 RESID 152 (E): 0.351 -0.029 0.500 0.750 0.427 -0.329 RESID 153 (V): 1.326 -0.266 0.636 2.709 0.243 0.782 RESID 154 (Q): 0.009 -0.166 1.701 1.630 -1.031 1.174 RESID 155 (A): -1.269 -0.715 2.685 1.970 -0.848 -0.460 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 108 Average Difference: 0.389 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 121 Average Difference: 0.006 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.415 ppm Count: 103 Average Difference: -0.140 +/- 1.415 ppm DATA CS_STAT_INFO CA RMS: 1.628 ppm Count: 113 Average Difference: -0.240 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 106 Average Difference: -0.457 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 108 Average Difference: 0.098 +/- 0.568 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.584 1.352 RESID 37 (K): HA 4.053 4.053 4.164 -0.111 RESID 37 (K): C 172.929 172.929 177.945 -5.016 RESID 37 (K): CA 60.975 60.975 58.392 2.583 RESID 37 (K): CB 32.607 32.607 31.742 0.865 RESID 37 (K): H 7.564 7.564 8.472 -0.908 RESID 38 (K): N 118.300 118.300 118.346 -0.046 RESID 38 (K): HA 4.045 4.045 4.061 -0.016 RESID 38 (K): C 179.361 179.361 178.339 1.022 RESID 38 (K): CA 59.930 59.930 58.592 1.338 RESID 38 (K): CB 32.885 32.885 31.567 1.318 RESID 38 (K): H 8.234 8.234 8.298 -0.064 RESID 39 (L): N 122.081 122.081 121.445 0.636 RESID 39 (L): HA 4.135 4.135 3.877 0.258 RESID 39 (L): C 178.433 178.433 177.979 0.454 RESID 39 (L): CA 57.726 57.726 58.844 -1.118 RESID 39 (L): CB 40.588 40.588 41.578 -0.990 RESID 39 (L): H 7.856 7.856 7.761 0.095 RESID 40 (N): N 118.758 118.758 116.019 2.739 RESID 40 (N): HA 3.994 3.994 4.240 -0.246 RESID 40 (N): C 176.246 176.246 177.499 -1.253 RESID 40 (N): CA 57.843 57.843 56.459 1.383 RESID 40 (N): CB 40.430 40.430 38.040 2.390 RESID 40 (N): H 9.241 9.241 8.128 1.113 RESID 41 (K): N 115.665 115.665 119.939 -4.274 RESID 41 (K): HA 3.929 3.929 3.997 -0.068 RESID 41 (K): C 179.318 179.318 179.022 0.296 RESID 41 (K): CA 60.130 60.130 59.159 0.971 RESID 41 (K): CB 32.580 32.580 32.060 0.520 RESID 41 (K): H 7.239 7.239 7.547 -0.308 RESID 42 (K): N 119.038 119.038 119.601 -0.563 RESID 42 (K): HA 4.037 4.037 4.047 -0.010 RESID 42 (K): C 180.428 180.428 179.233 1.195 RESID 42 (K): CA 60.178 60.178 59.143 1.035 RESID 42 (K): CB 33.670 33.670 32.352 1.318 RESID 42 (K): H 7.358 7.358 7.966 -0.608 RESID 43 (V): N 122.489 122.489 119.255 3.234 RESID 43 (V): HA 3.263 3.263 3.726 -0.463 RESID 43 (V): C 177.823 177.823 178.100 -0.277 RESID 43 (V): CA 67.836 67.836 67.098 0.738 RESID 43 (V): CB 31.523 31.523 31.467 0.056 RESID 43 (V): H 9.167 9.167 8.528 0.639 RESID 44 (L): N 119.740 119.740 117.948 1.792 RESID 44 (L): HA 3.964 3.964 4.038 -0.074 RESID 44 (L): C 179.700 179.700 178.778 0.922 RESID 44 (L): CA 58.742 58.742 58.603 0.139 RESID 44 (L): CB 41.239 41.239 40.999 0.240 RESID 44 (L): H 8.437 8.437 8.262 0.175 RESID 45 (K): N 119.832 119.832 119.322 0.510 RESID 45 (K): HA 4.013 4.013 4.138 -0.125 RESID 45 (K): C 178.847 178.847 179.267 -0.420 RESID 45 (K): CA 60.146 60.146 59.099 1.047 RESID 45 (K): CB 32.583 32.583 31.596 0.987 RESID 45 (K): H 7.857 7.857 8.303 -0.446 RESID 46 (T): N 116.695 116.695 117.356 -0.661 RESID 46 (T): HA 4.327 4.327 4.218 0.109 RESID 46 (T): C 176.211 176.211 176.622 -0.411 RESID 46 (T): CA 68.237 68.237 66.948 1.289 RESID 46 (T): CB 68.312 68.312 68.610 -0.298 RESID 46 (T): H 7.796 7.796 8.150 -0.354 RESID 47 (V): N 122.013 122.013 121.966 0.047 RESID 47 (V): HA 3.235 3.235 3.860 -0.625 RESID 47 (V): C 177.909 177.909 176.904 1.005 RESID 47 (V): CA 67.838 67.838 65.518 2.320 RESID 47 (V): CB 31.706 31.706 31.878 -0.173 RESID 47 (V): H 8.762 8.762 8.210 0.552 RESID 48 (K): N 118.035 118.035 119.307 -1.272 RESID 48 (K): HA 3.828 3.828 4.045 -0.217 RESID 48 (K): CA 59.960 59.960 59.184 0.775 RESID 48 (K): CB 32.837 32.837 32.268 0.569 RESID 48 (K): H 7.492 7.492 7.868 -0.376 RESID 49 (K): N 120.565 120.565 116.545 4.020 RESID 49 (K): HA 3.952 3.952 4.236 -0.284 RESID 49 (K): C 179.608 179.608 178.150 1.458 RESID 49 (K): CA 59.950 59.950 58.105 1.845 RESID 49 (K): CB 33.723 33.723 32.918 0.805 RESID 49 (K): H 7.498 7.498 7.913 -0.415 RESID 50 (A): N 122.192 122.192 121.195 0.997 RESID 50 (A): HA 3.467 3.467 3.950 -0.483 RESID 50 (A): C 179.970 179.970 179.163 0.807 RESID 50 (A): CA 54.950 54.950 54.087 0.863 RESID 50 (A): CB 19.270 19.270 17.791 1.478 RESID 50 (A): H 8.529 8.529 7.938 0.591 RESID 51 (S): N 116.624 116.624 113.569 3.055 RESID 51 (S): HA 4.696 4.696 4.155 0.541 RESID 51 (S): C 178.705 178.705 175.834 2.871 RESID 51 (S): CA 62.206 62.206 60.687 1.519 RESID 51 (S): CB 62.918 62.918 62.980 -0.062 RESID 51 (S): H 8.542 8.542 8.095 0.447 RESID 52 (K): N 124.866 124.866 121.363 3.503 RESID 52 (K): HA 4.051 4.051 4.149 -0.098 RESID 52 (K): C 177.563 177.563 177.066 0.497 RESID 52 (K): CA 59.290 59.290 58.010 1.280 RESID 52 (K): CB 32.104 32.104 32.611 -0.507 RESID 52 (K): H 7.553 7.553 7.428 0.125 RESID 53 (A): N 118.801 118.801 118.734 0.067 RESID 53 (A): HA 4.280 4.280 4.392 -0.112 RESID 53 (A): C 175.253 175.253 176.177 -0.924 RESID 53 (A): CA 52.222 52.222 51.134 1.088 RESID 53 (A): CB 19.566 19.566 19.095 0.471 RESID 53 (A): H 7.092 7.092 7.297 -0.205 RESID 54 (K): N 112.119 112.119 117.332 -5.213 RESID 54 (K): HA 4.027 4.027 3.954 0.073 RESID 54 (K): C 177.191 177.191 176.084 1.107 RESID 54 (K): CA 57.435 57.435 57.200 0.235 RESID 54 (K): CB 28.420 28.420 30.503 -2.083 RESID 54 (K): H 7.644 7.644 7.479 0.165 RESID 55 (N): N 116.236 116.236 115.331 0.905 RESID 55 (N): HA 5.090 5.090 4.647 0.443 RESID 55 (N): C 173.176 173.176 175.170 -1.994 RESID 55 (N): CA 51.617 51.617 54.582 -2.965 RESID 55 (N): CB 40.642 40.642 39.830 0.812 RESID 55 (N): H 8.099 8.099 7.841 0.258 RESID 56 (V): N 115.268 115.268 120.270 -5.002 RESID 56 (V): HA 4.864 4.864 4.085 0.779 RESID 56 (V): C 175.526 175.526 174.739 0.787 RESID 56 (V): CA 61.314 61.314 62.489 -1.175 RESID 56 (V): CB 35.532 35.532 32.403 3.129 RESID 56 (V): H 7.621 7.621 7.852 -0.231 RESID 57 (K): N 126.903 126.903 129.440 -2.537 RESID 57 (K): HA 4.682 4.682 4.704 -0.022 RESID 57 (K): C 175.564 175.564 175.054 0.510 RESID 57 (K): CA 54.694 54.694 54.151 0.542 RESID 57 (K): CB 33.975 33.975 33.853 0.122 RESID 57 (K): H 9.006 9.006 8.566 0.440 RESID 58 (R): N 122.053 122.053 123.157 -1.104 RESID 58 (R): HA 4.850 4.850 4.494 0.356 RESID 58 (R): C 176.136 176.136 176.586 -0.450 RESID 58 (R): CA 56.100 56.100 55.110 0.990 RESID 58 (R): CB 33.752 33.752 31.451 2.301 RESID 58 (R): H 8.994 8.994 8.902 0.092 RESID 59 (G): N 110.836 110.836 108.940 1.896 RESID 59 (G): C 173.053 173.053 174.523 -1.470 RESID 59 (G): CA 45.028 45.028 44.469 0.559 RESID 59 (G): H 8.205 8.205 8.347 -0.142 RESID 60 (V): N 119.573 119.573 122.086 -2.513 RESID 60 (V): HA 4.117 4.117 3.690 0.427 RESID 60 (V): C 176.366 176.366 177.182 -0.816 RESID 60 (V): CA 67.542 67.542 65.549 1.992 RESID 60 (V): CB 32.147 32.147 31.694 0.453 RESID 60 (V): H 8.219 8.219 8.689 -0.470 RESID 61 (K): N 117.987 117.987 119.319 -1.332 RESID 61 (K): HA 3.896 3.896 4.019 -0.123 RESID 61 (K): C 180.230 180.230 178.879 1.351 RESID 61 (K): CA 60.492 60.492 59.720 0.772 RESID 61 (K): CB 32.356 32.356 31.519 0.837 RESID 61 (K): H 8.112 8.112 8.475 -0.363 RESID 62 (E): N 117.610 117.610 118.980 -1.370 RESID 62 (E): HA 3.937 3.937 4.102 -0.165 RESID 62 (E): C 180.103 180.103 179.301 0.802 RESID 62 (E): CA 59.119 59.119 59.345 -0.226 RESID 62 (E): CB 30.052 30.052 28.981 1.071 RESID 62 (E): H 8.493 8.493 7.971 0.522 RESID 63 (V): N 120.585 120.585 120.501 0.084 RESID 63 (V): HA 3.478 3.478 3.875 -0.397 RESID 63 (V): C 176.970 176.970 177.713 -0.743 RESID 63 (V): CA 68.197 68.197 67.272 0.925 RESID 63 (V): CB 31.632 31.632 31.755 -0.123 RESID 63 (V): H 8.241 8.241 7.975 0.266 RESID 64 (V): N 118.622 118.622 120.010 -1.388 RESID 64 (V): HA 3.333 3.333 3.644 -0.311 RESID 64 (V): C 177.709 177.709 178.185 -0.476 RESID 64 (V): CA 67.751 67.751 66.370 1.381 RESID 64 (V): CB 31.553 31.553 31.374 0.179 RESID 64 (V): H 8.510 8.510 8.167 0.343 RESID 65 (K): N 118.138 118.138 119.035 -0.897 RESID 65 (K): HA 3.855 3.855 4.020 -0.165 RESID 65 (K): C 178.693 178.693 178.757 -0.064 RESID 65 (K): CA 59.986 59.986 59.126 0.861 RESID 65 (K): CB 32.800 32.800 31.977 0.824 RESID 65 (K): H 7.533 7.533 8.141 -0.608 RESID 66 (A): N 120.585 120.585 120.938 -0.353 RESID 66 (A): HA 4.049 4.049 4.095 -0.046 RESID 66 (A): C 179.745 179.745 178.427 1.318 RESID 66 (A): CA 55.288 55.288 54.440 0.848 RESID 66 (A): CB 19.207 19.207 18.182 1.025 RESID 66 (A): H 7.489 7.489 7.828 -0.339 RESID 67 (L): N 119.402 119.402 115.486 3.916 RESID 67 (L): HA 3.976 3.976 4.268 -0.292 RESID 67 (L): C 180.917 180.917 178.268 2.649 RESID 67 (L): CA 58.115 58.115 56.734 1.381 RESID 67 (L): CB 42.554 42.554 41.914 0.640 RESID 67 (L): H 8.332 8.332 7.504 0.828 RESID 68 (R): N 116.408 116.408 119.091 -2.683 RESID 68 (R): HA 3.787 3.787 4.135 -0.348 RESID 68 (R): C 178.472 178.472 178.010 0.462 RESID 68 (R): CA 59.581 59.581 58.270 1.311 RESID 68 (R): CB 29.946 29.946 30.788 -0.842 RESID 68 (R): H 8.147 8.147 7.951 0.196 RESID 69 (K): N 117.866 117.866 117.547 0.319 RESID 69 (K): HA 4.232 4.232 4.260 -0.028 RESID 69 (K): C 177.005 177.005 177.388 -0.383 RESID 69 (K): CA 56.788 56.788 55.688 1.100 RESID 69 (K): CB 33.008 33.008 32.205 0.803 RESID 69 (K): H 7.606 7.606 8.194 -0.588 RESID 70 (G): N 106.799 106.799 106.176 0.623 RESID 70 (G): C 175.547 175.547 174.690 0.857 RESID 70 (G): CA 45.969 45.969 45.376 0.593 RESID 70 (G): H 7.678 7.678 8.284 -0.606 RESID 71 (E): N 119.492 119.492 122.291 -2.799 RESID 71 (E): HA 4.199 4.199 4.343 -0.144 RESID 71 (E): C 175.625 175.625 175.652 -0.027 RESID 71 (E): CA 57.696 57.696 54.785 2.911 RESID 71 (E): CB 29.620 29.620 27.311 2.309 RESID 71 (E): H 7.686 7.686 8.490 -0.804 RESID 72 (K): N 118.433 118.433 120.903 -2.470 RESID 72 (K): HA 4.863 4.863 4.489 0.374 RESID 72 (K): C 175.983 175.983 176.390 -0.407 RESID 72 (K): CA 54.299 54.299 54.317 -0.018 RESID 72 (K): CB 35.140 35.140 33.906 1.234 RESID 72 (K): H 8.202 8.202 7.878 0.324 RESID 73 (G): N 104.719 104.719 107.519 -2.800 RESID 73 (G): C 172.071 172.071 173.328 -1.257 RESID 73 (G): CA 46.798 46.798 45.960 0.838 RESID 73 (G): H 7.214 7.214 8.938 -1.724 RESID 74 (L): N 125.471 125.471 122.949 2.522 RESID 74 (L): HA 4.992 4.992 4.939 0.053 RESID 74 (L): C 174.651 174.651 174.660 -0.009 RESID 74 (L): CA 54.686 54.686 54.942 -0.256 RESID 74 (L): CB 47.360 47.360 45.879 1.481 RESID 74 (L): H 8.930 8.930 8.271 0.659 RESID 75 (V): N 130.975 130.975 128.664 2.311 RESID 75 (V): HA 4.649 4.649 3.915 0.734 RESID 75 (V): C 173.868 173.868 175.273 -1.405 RESID 75 (V): CA 62.513 62.513 61.806 0.707 RESID 75 (V): CB 32.856 32.856 30.878 1.978 RESID 75 (V): H 8.549 8.549 8.790 -0.241 RESID 76 (V): N 127.452 127.452 128.991 -1.539 RESID 76 (V): HA 4.645 4.645 4.735 -0.090 RESID 76 (V): C 173.931 173.931 175.422 -1.491 RESID 76 (V): CA 61.015 61.015 61.212 -0.198 RESID 76 (V): CB 33.844 33.844 31.192 2.652 RESID 76 (V): H 8.754 8.754 8.307 0.447 RESID 77 (I): N 126.301 126.301 127.094 -0.793 RESID 77 (I): HA 4.455 4.455 5.189 -0.734 RESID 77 (I): C 174.965 174.965 174.722 0.243 RESID 77 (I): CA 59.842 59.842 57.993 1.849 RESID 77 (I): CB 40.257 40.257 41.890 -1.633 RESID 77 (I): H 8.530 8.530 8.893 -0.363 RESID 78 (A): N 128.716 128.716 127.036 1.680 RESID 78 (A): HA 4.469 4.469 5.099 -0.630 RESID 78 (A): C 177.979 177.979 179.075 -1.096 RESID 78 (A): CA 52.398 52.398 50.152 2.246 RESID 78 (A): CB 19.600 19.600 19.618 -0.018 RESID 78 (A): H 8.538 8.538 8.437 0.101 RESID 79 (G): N 104.343 104.343 112.371 -8.028 RESID 79 (G): C 173.472 173.472 175.038 -1.566 RESID 79 (G): CA 46.239 46.239 46.810 -0.571 RESID 79 (G): H 9.090 9.090 9.072 0.018 RESID 80 (D): N 118.154 118.154 119.462 -1.308 RESID 80 (D): HA 4.855 4.855 4.588 0.267 RESID 80 (D): C 176.500 176.500 175.707 0.793 RESID 80 (D): CA 52.804 52.804 55.421 -2.617 RESID 80 (D): CB 39.410 39.410 41.461 -2.051 RESID 80 (D): H 8.603 8.603 8.479 0.124 RESID 81 (I): N 118.477 118.477 120.112 -1.635 RESID 81 (I): HA 4.073 4.073 4.343 -0.270 RESID 81 (I): C 173.822 173.822 173.566 0.256 RESID 81 (I): CA 59.882 59.882 61.050 -1.168 RESID 81 (I): CB 39.136 39.136 39.918 -0.782 RESID 81 (I): H 6.846 6.846 7.727 -0.881 RESID 82 (S): N 117.552 117.552 121.560 -4.008 RESID 82 (S): HA 4.628 4.628 4.803 -0.175 RESID 82 (S): C 176.920 176.920 172.836 4.084 RESID 82 (S): CA 55.444 55.444 55.197 0.247 RESID 82 (S): CB 65.268 65.268 64.809 0.459 RESID 82 (S): H 7.774 7.774 8.205 -0.431 RESID 83 (P): HA 4.259 4.259 4.478 -0.219 RESID 83 (P): CA 62.312 62.312 62.401 -0.089 RESID 83 (P): CB 30.564 30.564 32.265 -1.701 RESID 84 (A): N 122.207 122.207 119.432 2.775 RESID 84 (A): HA 3.978 3.978 4.143 -0.165 RESID 84 (A): C 178.699 178.699 178.275 0.424 RESID 84 (A): CA 54.704 54.704 53.749 0.955 RESID 84 (A): CB 19.393 19.393 18.513 0.880 RESID 84 (A): H 8.091 8.091 8.341 -0.250 RESID 85 (D): N 113.440 113.440 118.714 -5.274 RESID 85 (D): HA 4.338 4.338 4.265 0.073 RESID 85 (D): C 177.723 177.723 177.856 -0.133 RESID 85 (D): CA 56.203 56.203 56.720 -0.517 RESID 85 (D): CB 40.562 40.562 40.742 -0.180 RESID 85 (D): H 8.148 8.148 8.126 0.022 RESID 86 (V): N 116.604 116.604 117.805 -1.201 RESID 86 (V): HA 3.925 3.925 3.706 0.219 RESID 86 (V): C 176.966 176.966 177.472 -0.506 RESID 86 (V): CA 65.241 65.241 65.889 -0.648 RESID 86 (V): CB 32.467 32.467 30.736 1.731 RESID 86 (V): H 7.538 7.538 7.812 -0.274 RESID 87 (I): N 108.211 108.211 117.931 -9.720 RESID 87 (I): HA 4.565 4.565 3.772 0.793 RESID 87 (I): C 178.116 178.116 176.162 1.954 RESID 87 (I): CA 60.165 60.165 63.219 -3.054 RESID 87 (I): CB 41.048 41.048 37.558 3.490 RESID 87 (I): H 7.283 7.283 7.292 -0.009 RESID 88 (S): N 116.088 116.088 112.876 3.212 RESID 88 (S): HA 4.538 4.538 4.412 0.126 RESID 88 (S): CA 61.852 61.852 59.554 2.298 RESID 88 (S): CB 62.604 62.604 63.469 -0.865 RESID 88 (S): H 7.845 7.845 7.306 0.539 RESID 89 (H): N 121.004 121.004 118.019 2.985 RESID 89 (H): HA 4.590 4.590 4.660 -0.070 RESID 89 (H): C 176.530 176.530 176.769 -0.239 RESID 89 (H): CA 56.554 56.554 56.725 -0.171 RESID 89 (H): CB 33.261 33.261 31.175 2.086 RESID 89 (H): H 8.450 8.450 7.870 0.580 RESID 90 (I): N 123.909 123.909 122.497 1.412 RESID 90 (I): HA 4.583 4.583 3.579 1.004 RESID 90 (I): CA 62.230 62.230 67.598 -5.368 RESID 90 (I): CB 42.418 42.418 35.786 6.632 RESID 90 (I): H 8.142 8.142 8.407 -0.265 RESID 91 (P): HA 2.974 2.974 4.288 -1.314 RESID 91 (P): C 177.132 177.132 178.631 -1.499 RESID 91 (P): CA 66.917 66.917 66.019 0.898 RESID 91 (P): CB 31.519 31.519 31.025 0.494 RESID 92 (V): N 114.761 114.761 119.187 -4.426 RESID 92 (V): HA 3.570 3.570 3.822 -0.252 RESID 92 (V): C 177.995 177.995 177.911 0.084 RESID 92 (V): CA 66.358 66.358 66.034 0.324 RESID 92 (V): CB 31.694 31.694 31.442 0.252 RESID 92 (V): H 6.505 6.505 7.520 -1.015 RESID 93 (L): N 120.572 120.572 119.031 1.541 RESID 93 (L): HA 4.200 4.200 4.208 -0.008 RESID 93 (L): C 180.452 180.452 178.813 1.639 RESID 93 (L): CA 57.938 57.938 58.281 -0.343 RESID 93 (L): CB 43.394 43.394 41.100 2.294 RESID 93 (L): H 7.432 7.432 8.321 -0.889 RESID 94 (C): N 117.330 117.330 118.466 -1.136 RESID 94 (C): HA 3.827 3.827 4.272 -0.445 RESID 94 (C): C 177.986 177.986 176.902 1.084 RESID 94 (C): CA 65.483 65.483 62.405 3.078 RESID 94 (C): CB 26.552 26.552 27.579 -1.028 RESID 94 (C): H 8.423 8.423 8.119 0.304 RESID 95 (E): N 120.766 120.766 119.420 1.346 RESID 95 (E): HA 3.512 3.512 4.128 -0.616 RESID 95 (E): C 180.736 180.736 177.330 3.406 RESID 95 (E): CA 59.909 59.909 58.466 1.443 RESID 95 (E): CB 29.108 29.108 29.808 -0.701 RESID 95 (E): H 8.237 8.237 7.877 0.360 RESID 96 (D): N 120.591 120.591 118.906 1.685 RESID 96 (D): HA 4.311 4.311 4.410 -0.099 RESID 96 (D): C 178.004 178.004 177.476 0.528 RESID 96 (D): CA 57.549 57.549 56.142 1.407 RESID 96 (D): CB 41.083 41.083 41.362 -0.279 RESID 96 (D): H 8.345 8.345 7.883 0.463 RESID 97 (H): N 115.844 115.844 115.351 0.493 RESID 97 (H): HA 4.575 4.575 4.817 -0.242 RESID 97 (H): C 173.728 173.728 174.510 -0.782 RESID 97 (H): CA 57.418 57.418 56.317 1.101 RESID 97 (H): CB 30.067 30.067 32.597 -2.530 RESID 97 (H): H 7.663 7.663 7.876 -0.213 RESID 98 (S): N 114.813 114.813 114.816 -0.003 RESID 98 (S): HA 4.097 4.097 4.251 -0.154 RESID 98 (S): C 173.789 173.789 173.533 0.256 RESID 98 (S): CA 59.255 59.255 58.904 0.351 RESID 98 (S): CB 61.602 61.602 62.438 -0.836 RESID 98 (S): H 7.861 7.861 8.099 -0.238 RESID 99 (V): N 123.227 123.227 124.004 -0.777 RESID 99 (V): HA 4.157 4.157 4.543 -0.386 RESID 99 (V): C 174.345 174.345 174.609 -0.264 RESID 99 (V): CA 58.923 58.923 59.525 -0.602 RESID 99 (V): CB 35.133 35.133 34.010 1.123 RESID 99 (V): H 8.603 8.603 7.921 0.682 RESID 100 (P): HA 4.260 4.260 4.473 -0.213 RESID 100 (P): C 173.335 173.335 175.167 -1.832 RESID 100 (P): CA 63.165 63.165 63.025 0.140 RESID 100 (P): CB 32.083 32.083 29.609 2.474 RESID 101 (Y): N 114.840 114.840 124.286 -9.446 RESID 101 (Y): HA 5.900 5.900 4.761 1.139 RESID 101 (Y): C 170.503 170.503 173.562 -3.059 RESID 101 (Y): CA 53.986 53.986 56.577 -2.591 RESID 101 (Y): CB 41.998 41.998 40.862 1.136 RESID 101 (Y): H 6.219 6.219 8.028 -1.809 RESID 102 (I): N 112.118 112.118 127.884 -15.766 RESID 102 (I): HA 4.488 4.488 4.185 0.303 RESID 102 (I): C 171.963 171.963 173.222 -1.259 RESID 102 (I): CA 55.343 55.343 58.891 -3.547 RESID 102 (I): CB 43.317 43.317 41.733 1.584 RESID 102 (I): H 7.954 7.954 8.775 -0.821 RESID 103 (F): N 122.272 122.272 124.309 -2.037 RESID 103 (F): HA 5.945 5.945 5.734 0.211 RESID 103 (F): C 176.374 176.374 173.412 2.962 RESID 103 (F): CA 56.520 56.520 54.326 2.194 RESID 103 (F): CB 40.518 40.518 42.511 -1.993 RESID 103 (F): H 8.087 8.087 7.995 0.092 RESID 104 (I): N 114.672 114.672 115.576 -0.904 RESID 104 (I): HA 2.991 2.991 4.425 -1.434 RESID 104 (I): C 175.387 175.387 173.406 1.981 RESID 104 (I): CA 57.903 57.903 57.355 0.548 RESID 104 (I): CB 38.207 38.207 40.806 -2.599 RESID 104 (I): H 8.847 8.847 8.934 -0.087 RESID 105 (P): HA 3.918 3.918 4.613 -0.695 RESID 105 (P): C 177.442 177.442 175.690 1.752 RESID 105 (P): CA 64.823 64.823 63.267 1.556 RESID 105 (P): CB 35.906 35.906 29.710 6.196 RESID 106 (S): N 113.113 113.113 117.036 -3.923 RESID 106 (S): HA 4.261 4.261 4.823 -0.562 RESID 106 (S): C 175.111 175.111 174.846 0.265 RESID 106 (S): CA 60.111 60.111 57.329 2.782 RESID 106 (S): CB 63.687 63.687 64.438 -0.750 RESID 106 (S): H 7.904 7.904 8.299 -0.395 RESID 107 (K): N 119.830 119.830 128.228 -8.398 RESID 107 (K): HA 4.187 4.187 3.978 0.209 RESID 107 (K): CA 58.783 58.783 59.791 -1.008 RESID 107 (K): CB 30.951 30.951 32.225 -1.274 RESID 107 (K): H 8.314 8.314 8.564 -0.250 RESID 108 (Q): N 123.860 123.860 119.323 4.537 RESID 108 (Q): HA 4.001 4.001 4.132 -0.131 RESID 108 (Q): CA 58.831 58.831 58.669 0.162 RESID 108 (Q): CB 28.451 28.451 27.732 0.719 RESID 108 (Q): H 8.510 8.510 8.338 0.172 RESID 109 (D): N 121.145 121.145 121.397 -0.252 RESID 109 (D): HA 4.389 4.389 4.371 0.018 RESID 109 (D): C 178.552 178.552 178.825 -0.273 RESID 109 (D): H 7.966 7.966 7.853 0.113 RESID 110 (L): N 121.098 121.098 120.915 0.183 RESID 110 (L): HA 3.955 3.955 4.113 -0.158 RESID 110 (L): C 178.953 178.953 178.902 0.051 RESID 110 (L): CA 56.538 56.538 58.165 -1.627 RESID 110 (L): CB 40.845 40.845 41.397 -0.552 RESID 110 (L): H 7.932 7.932 8.242 -0.310 RESID 111 (G): N 105.659 105.659 106.511 -0.852 RESID 111 (G): C 175.510 175.510 175.665 -0.155 RESID 111 (G): CA 47.037 47.037 47.303 -0.267 RESID 111 (G): H 8.006 8.006 8.417 -0.411 RESID 112 (A): N 122.987 122.987 124.103 -1.116 RESID 112 (A): HA 4.112 4.112 4.149 -0.037 RESID 112 (A): C 179.350 179.350 179.676 -0.326 RESID 112 (A): CA 53.930 53.930 54.600 -0.670 RESID 112 (A): CB 18.727 18.727 18.292 0.435 RESID 112 (A): H 7.824 7.824 8.155 -0.331 RESID 113 (A): N 121.466 121.466 121.313 0.153 RESID 113 (A): HA 4.189 4.189 4.077 0.112 RESID 113 (A): C 177.368 177.368 179.139 -1.771 RESID 113 (A): CA 53.750 53.750 54.438 -0.688 RESID 113 (A): CB 19.231 19.231 18.848 0.383 RESID 113 (A): H 7.785 7.785 7.835 -0.050 RESID 114 (G): N 104.016 104.016 107.032 -3.016 RESID 114 (G): CA 45.256 45.256 45.397 -0.141 RESID 114 (G): H 7.742 7.742 8.065 -0.323 RESID 115 (A): HA 4.100 4.100 4.573 -0.473 RESID 115 (A): C 176.526 176.526 177.146 -0.620 RESID 115 (A): CA 53.482 53.482 51.948 1.534 RESID 115 (A): CB 19.825 19.825 19.707 0.118 RESID 116 (T): N 116.236 116.236 119.101 -2.865 RESID 116 (T): HA 4.718 4.718 4.022 0.696 RESID 116 (T): CA 57.275 57.275 65.260 -7.985 RESID 116 (T): CB 64.878 64.878 68.963 -4.085 RESID 116 (T): H 8.068 8.068 8.758 -0.690 RESID 119 (P): HA 4.072 4.072 4.498 -0.426 RESID 119 (P): CB 32.154 32.154 31.682 0.472 RESID 120 (T): N 119.680 119.680 116.974 2.706 RESID 120 (T): C 175.333 175.333 173.582 1.751 RESID 120 (T): CB 71.769 71.769 70.886 0.883 RESID 120 (T): H 8.002 8.002 7.999 0.003 RESID 121 (S): N 115.589 115.589 114.758 0.831 RESID 121 (S): HA 4.325 4.325 4.640 -0.315 RESID 121 (S): C 172.929 172.929 173.525 -0.596 RESID 121 (S): CA 59.722 59.722 58.629 1.093 RESID 121 (S): CB 64.608 64.608 64.753 -0.145 RESID 121 (S): H 7.335 7.335 8.341 -1.006 RESID 122 (V): N 116.044 116.044 118.076 -2.032 RESID 122 (V): HA 5.200 5.200 4.894 0.306 RESID 122 (V): C 172.465 172.465 174.046 -1.581 RESID 122 (V): CA 59.819 59.819 61.020 -1.200 RESID 122 (V): CB 33.368 33.368 33.526 -0.158 RESID 122 (V): H 7.152 7.152 7.372 -0.220 RESID 123 (V): N 119.350 119.350 123.139 -3.789 RESID 123 (V): HA 5.091 5.091 4.540 0.551 RESID 123 (V): C 173.214 173.214 174.086 -0.872 RESID 123 (V): CA 59.219 59.219 60.890 -1.671 RESID 123 (V): CB 36.362 36.362 36.501 -0.139 RESID 123 (V): H 8.851 8.851 8.576 0.275 RESID 124 (F): N 122.568 122.568 124.406 -1.838 RESID 124 (F): HA 5.613 5.613 5.247 0.366 RESID 124 (F): C 174.887 174.887 174.898 -0.011 RESID 124 (F): CA 52.961 52.961 56.402 -3.441 RESID 124 (F): CB 42.788 42.788 42.860 -0.072 RESID 124 (F): H 9.051 9.051 9.177 -0.126 RESID 125 (I): N 127.707 127.707 127.387 0.320 RESID 125 (I): HA 4.264 4.264 4.336 -0.072 RESID 125 (I): C 173.870 173.870 175.543 -1.673 RESID 125 (I): CA 61.789 61.789 59.535 2.254 RESID 125 (I): CB 39.785 39.785 37.902 1.883 RESID 125 (I): H 9.477 9.477 9.385 0.092 RESID 126 (V): N 126.579 126.579 122.056 4.523 RESID 126 (V): HA 4.566 4.566 4.736 -0.170 RESID 126 (V): C 173.829 173.829 173.666 0.163 RESID 126 (V): CA 58.701 58.701 58.182 0.519 RESID 126 (V): CB 32.989 32.989 34.225 -1.236 RESID 126 (V): H 8.149 8.149 8.383 -0.234 RESID 127 (P): HA 4.035 4.035 4.539 -0.504 RESID 127 (P): C 177.766 177.766 178.098 -0.332 RESID 127 (P): CA 63.684 63.684 62.430 1.254 RESID 127 (P): CB 32.178 32.178 32.395 -0.216 RESID 128 (G): N 108.618 108.618 112.977 -4.359 RESID 128 (G): CA 45.787 45.787 46.179 -0.392 RESID 128 (G): H 7.970 7.970 8.693 -0.723 RESID 129 (S): N 113.620 113.620 112.908 0.712 RESID 129 (S): HA 4.317 4.317 4.472 -0.155 RESID 129 (S): C 180.379 180.379 173.607 6.772 RESID 129 (S): CA 58.566 58.566 57.134 1.432 RESID 129 (S): H 7.952 7.952 7.681 0.271 RESID 130 (N): N 120.775 120.775 121.134 -0.359 RESID 130 (N): HA 3.964 3.964 4.505 -0.541 RESID 130 (N): C 178.664 178.664 176.442 2.222 RESID 130 (N): CA 57.689 57.689 55.871 1.818 RESID 130 (N): CB 42.288 42.288 38.101 4.187 RESID 130 (N): H 8.300 8.300 8.890 -0.590 RESID 131 (K): N 119.316 119.316 118.792 0.524 RESID 131 (K): HA 4.095 4.095 4.290 -0.195 RESID 131 (K): C 178.290 178.290 178.437 -0.147 RESID 131 (K): CA 59.062 59.062 57.854 1.208 RESID 131 (K): CB 29.745 29.745 32.343 -2.598 RESID 131 (K): H 7.896 7.896 8.211 -0.315 RESID 132 (K): N 117.523 117.523 121.154 -3.631 RESID 132 (K): C 176.927 176.927 178.329 -1.402 RESID 132 (K): CA 58.555 58.555 58.229 0.326 RESID 132 (K): CB 30.578 30.578 31.892 -1.314 RESID 132 (K): H 7.791 7.791 8.143 -0.352 RESID 133 (K): HA 4.236 4.236 4.299 -0.063 RESID 133 (K): C 176.606 176.606 176.589 0.017 RESID 133 (K): CA 57.225 57.225 55.825 1.400 RESID 133 (K): CB 33.151 33.151 32.149 1.002 RESID 134 (D): N 120.311 120.311 118.401 1.910 RESID 134 (D): HA 4.584 4.584 4.639 -0.055 RESID 134 (D): C 176.899 176.899 177.071 -0.172 RESID 134 (D): CA 54.402 54.402 53.142 1.260 RESID 134 (D): CB 41.568 41.568 40.362 1.206 RESID 134 (D): H 8.267 8.267 7.688 0.579 RESID 135 (G): N 108.751 108.751 108.391 0.360 RESID 135 (G): C 174.683 174.683 174.611 0.072 RESID 135 (G): CA 45.985 45.985 45.613 0.372 RESID 135 (G): H 8.235 8.235 7.652 0.583 RESID 136 (K): N 120.306 120.306 120.713 -0.407 RESID 136 (K): HA 4.279 4.279 4.220 0.059 RESID 136 (K): C 175.145 175.145 177.436 -2.291 RESID 136 (K): CA 56.875 56.875 57.517 -0.642 RESID 136 (K): CB 32.987 32.987 32.736 0.251 RESID 136 (K): H 8.148 8.148 8.004 0.144 RESID 137 (N): N 118.958 118.958 115.128 3.830 RESID 137 (N): HA 4.707 4.707 4.770 -0.063 RESID 137 (N): C 175.849 175.849 176.167 -0.318 RESID 137 (N): CA 53.816 53.816 53.727 0.089 RESID 137 (N): CB 39.070 39.070 39.290 -0.220 RESID 137 (N): H 8.406 8.406 8.284 0.122 RESID 138 (K): N 121.782 121.782 121.281 0.501 RESID 138 (K): HA 4.255 4.255 4.098 0.157 RESID 138 (K): CA 56.641 56.641 59.515 -2.874 RESID 138 (K): CB 32.911 32.911 32.496 0.415 RESID 138 (K): H 8.316 8.316 8.435 -0.119 RESID 139 (E): N 121.053 121.053 118.216 2.837 RESID 139 (E): CA 57.449 57.449 59.722 -2.273 RESID 139 (E): CB 29.983 29.983 28.521 1.462 RESID 139 (E): H 8.459 8.459 8.738 -0.279 RESID 141 (E): N 122.191 122.191 120.093 2.098 RESID 141 (E): HA 4.268 4.268 4.256 0.012 RESID 141 (E): CA 64.025 64.025 59.045 4.980 RESID 141 (E): CB 32.117 32.117 29.677 2.440 RESID 141 (E): H 8.291 8.291 7.698 0.593 RESID 142 (Y): N 115.802 115.802 122.014 -6.212 RESID 142 (Y): HA 4.996 4.996 4.027 0.969 RESID 142 (Y): C 175.381 175.381 177.312 -1.931 RESID 142 (Y): CA 57.581 57.581 60.505 -2.924 RESID 142 (Y): CB 39.533 39.533 38.276 1.257 RESID 142 (Y): H 7.344 7.344 8.833 -1.489 RESID 143 (K): N 123.473 123.473 118.937 4.536 RESID 143 (K): HA 3.628 3.628 3.273 0.355 RESID 143 (K): C 177.659 177.659 178.571 -0.912 RESID 143 (K): CA 59.988 59.988 58.953 1.035 RESID 143 (K): CB 32.294 32.294 31.775 0.519 RESID 143 (K): H 7.376 7.376 7.797 -0.421 RESID 144 (E): N 118.799 118.799 118.952 -0.153 RESID 144 (E): HA 4.048 4.048 3.897 0.151 RESID 144 (E): C 179.583 179.583 178.651 0.932 RESID 144 (E): CA 60.200 60.200 60.003 0.197 RESID 144 (E): CB 29.237 29.237 29.459 -0.222 RESID 144 (E): H 8.558 8.558 8.124 0.434 RESID 145 (S): N 116.121 116.121 114.436 1.685 RESID 145 (S): HA 4.319 4.319 4.212 0.107 RESID 145 (S): C 176.522 176.522 176.765 -0.243 RESID 145 (S): CA 61.990 61.990 60.785 1.205 RESID 145 (S): CB 63.293 63.293 63.062 0.231 RESID 145 (S): H 8.094 8.094 7.926 0.168 RESID 146 (F): N 122.311 122.311 122.721 -0.410 RESID 146 (F): HA 4.021 4.021 4.116 -0.095 RESID 146 (F): C 176.001 176.001 176.812 -0.811 RESID 146 (F): CA 62.504 62.504 61.388 1.116 RESID 146 (F): CB 39.861 39.861 38.846 1.015 RESID 146 (F): H 8.536 8.536 8.240 0.296 RESID 147 (N): N 117.908 117.908 117.021 0.887 RESID 147 (N): HA 4.252 4.252 4.213 0.039 RESID 147 (N): C 178.315 178.315 177.444 0.871 RESID 147 (N): CA 56.226 56.226 56.559 -0.332 RESID 147 (N): CB 37.990 37.990 38.503 -0.513 RESID 147 (N): H 8.795 8.795 8.645 0.150 RESID 148 (E): N 119.868 119.868 120.489 -0.621 RESID 148 (E): HA 4.024 4.024 4.011 0.013 RESID 148 (E): C 179.410 179.410 178.833 0.577 RESID 148 (E): CA 59.710 59.710 59.427 0.283 RESID 148 (E): CB 30.063 30.063 29.411 0.652 RESID 148 (E): H 7.764 7.764 7.936 -0.172 RESID 149 (V): N 119.684 119.684 117.255 2.429 RESID 149 (V): HA 3.544 3.544 3.728 -0.184 RESID 149 (V): C 177.613 177.613 177.811 -0.198 RESID 149 (V): CA 66.977 66.977 65.181 1.796 RESID 149 (V): CB 30.605 30.605 30.836 -0.231 RESID 149 (V): H 7.973 7.973 7.778 0.195 RESID 150 (V): N 119.782 119.782 121.614 -1.832 RESID 150 (V): HA 3.164 3.164 3.304 -0.140 RESID 150 (V): C 177.499 177.499 177.780 -0.281 RESID 150 (V): CA 68.301 68.301 67.409 0.893 RESID 150 (V): CB 31.483 31.483 31.028 0.455 RESID 150 (V): H 8.452 8.452 8.379 0.073 RESID 151 (K): N 118.842 118.842 118.514 0.328 RESID 151 (K): HA 4.024 4.024 3.835 0.189 RESID 151 (K): C 179.862 179.862 178.700 1.162 RESID 151 (K): CA 59.947 59.947 59.776 0.171 RESID 151 (K): CB 32.481 32.481 32.031 0.450 RESID 151 (K): H 7.595 7.595 7.774 -0.179 RESID 152 (E): N 120.243 120.243 119.744 0.499 RESID 152 (E): HA 4.052 4.052 4.005 0.047 RESID 152 (E): C 179.528 179.528 179.050 0.478 RESID 152 (E): CA 60.178 60.178 59.576 0.602 RESID 152 (E): CB 29.949 29.949 29.416 0.533 RESID 152 (E): H 7.513 7.513 7.903 -0.390 RESID 153 (V): N 120.596 120.596 120.305 0.291 RESID 153 (V): HA 3.464 3.464 3.667 -0.203 RESID 153 (V): C 177.984 177.984 178.225 -0.241 RESID 153 (V): CA 68.047 68.047 65.730 2.317 RESID 153 (V): CB 32.056 32.056 31.404 0.652 RESID 153 (V): H 8.649 8.649 7.733 0.916 RESID 154 (Q): N 118.317 118.317 118.851 -0.534 RESID 154 (Q): HA 3.986 3.986 4.006 -0.020 RESID 154 (Q): C 178.984 178.984 177.702 1.282 RESID 154 (Q): CA 59.716 59.716 58.447 1.269 RESID 154 (Q): CB 28.261 28.261 28.921 -0.660 RESID 154 (Q): H 8.947 8.947 8.002 0.945 RESID 155 (A): N 120.688 120.688 121.080 -0.392 RESID 155 (A): HA 3.484 3.484 4.217 -0.733 RESID 155 (A): C 180.759 180.759 178.066 2.693 RESID 155 (A): CA 55.257 55.257 52.841 2.416 RESID 155 (A): CB 18.446 18.446 19.356 -0.910 RESID 155 (A): H 7.494 7.494 7.922 -0.428 N HA C CA CB H RESID 38 (K): -0.046 -0.016 1.022 1.338 1.318 -0.064 RESID 39 (L): 0.636 0.258 0.454 -1.118 -0.990 0.095 RESID 40 (N): 2.739 -0.246 -1.253 1.383 2.390 1.113 RESID 41 (K): -4.274 -0.068 0.296 0.971 0.520 -0.308 RESID 42 (K): -0.563 -0.010 1.195 1.035 1.318 -0.608 RESID 43 (V): 3.234 -0.463 -0.277 0.738 0.056 0.639 RESID 44 (L): 1.792 -0.074 0.922 0.139 0.240 0.175 RESID 45 (K): 0.510 -0.125 -0.420 1.047 0.987 -0.446 RESID 46 (T): -0.661 0.109 -0.411 1.289 -0.298 -0.354 RESID 47 (V): 0.047 -0.625 1.005 2.320 -0.173 0.552 RESID 48 (K): -1.272 -0.217 ----- 0.775 0.569 -0.376 RESID 49 (K): 4.020 -0.284 1.458 1.845 0.805 -0.415 RESID 50 (A): 0.997 -0.483 0.807 0.863 1.478 0.591 RESID 51 (S): 3.055 0.541 2.871 1.519 -0.062 0.447 RESID 52 (K): 3.503 -0.098 0.497 1.280 -0.507 0.125 RESID 53 (A): 0.067 -0.112 -0.924 1.088 0.471 -0.205 RESID 54 (K): -5.213 0.073 1.107 0.235 -2.083 0.165 RESID 55 (N): 0.905 0.443 -1.994 -2.965 0.812 0.258 RESID 56 (V): -5.002 0.779 0.787 -1.175 3.129 -0.231 RESID 57 (K): -2.537 -0.022 0.510 0.542 0.122 0.440 RESID 58 (R): -1.104 0.356 -0.450 0.990 2.301 0.092 RESID 59 (G): 1.896 ----- -1.470 0.559 ----- -0.142 RESID 60 (V): -2.513 0.427 -0.816 1.992 0.453 -0.470 RESID 61 (K): -1.332 -0.123 1.351 0.772 0.837 -0.363 RESID 62 (E): -1.370 -0.165 0.802 -0.226 1.071 0.522 RESID 63 (V): 0.084 -0.397 -0.743 0.925 -0.123 0.266 RESID 64 (V): -1.388 -0.311 -0.476 1.381 0.179 0.343 RESID 65 (K): -0.897 -0.165 -0.064 0.861 0.824 -0.608 RESID 66 (A): -0.353 -0.046 1.318 0.848 1.025 -0.339 RESID 67 (L): 3.916 -0.292 2.649 1.381 0.640 0.828 RESID 68 (R): -2.683 -0.348 0.462 1.311 -0.842 0.196 RESID 69 (K): 0.319 -0.028 -0.383 1.100 0.803 -0.588 RESID 70 (G): 0.623 ----- 0.857 0.593 ----- -0.606 RESID 71 (E): -2.799 -0.144 -0.027 2.911 2.309 -0.804 RESID 72 (K): -2.470 0.374 -0.407 -0.018 1.234 0.324 RESID 73 (G): -2.800 ----- -1.257 0.838 ----- -1.724 RESID 74 (L): 2.522 0.053 -0.009 -0.256 1.481 0.659 RESID 75 (V): 2.311 0.734 -1.405 0.707 1.978 -0.241 RESID 76 (V): -1.539 -0.090 -1.491 -0.198 2.652 0.447 RESID 77 (I): -0.793 -0.734 0.243 1.849 -1.633 -0.363 RESID 78 (A): 1.680 -0.630 -1.096 2.246 -0.018 0.101 RESID 79 (G): -8.028 ----- -1.566 -0.571 ----- 0.018 RESID 80 (D): -1.308 0.267 0.793 -2.617 -2.051 0.124 RESID 81 (I): -1.635 -0.270 0.256 -1.168 -0.782 -0.881 RESID 82 (S): -4.008 -0.175 4.084 0.247 0.459 -0.431 RESID 83 (P): ----- -0.219 ----- -0.089 -1.701 ----- RESID 84 (A): 2.775 -0.165 0.424 0.955 0.880 -0.250 RESID 85 (D): -5.274 0.073 -0.133 -0.517 -0.180 0.022 RESID 86 (V): -1.201 0.219 -0.506 -0.648 1.731 -0.274 RESID 87 (I): -9.720 0.793 1.954 -3.054 3.490 -0.009 RESID 88 (S): 3.212 0.126 ----- 2.298 -0.865 0.539 RESID 89 (H): 2.985 -0.070 -0.239 -0.171 2.086 0.580 RESID 90 (I): 1.412 1.004 ----- -5.368 6.632 -0.265 RESID 91 (P): ----- -1.314 -1.499 0.898 0.494 ----- RESID 92 (V): -4.426 -0.252 0.084 0.324 0.252 -1.015 RESID 93 (L): 1.541 -0.008 1.639 -0.343 2.294 -0.889 RESID 94 (C): -1.136 -0.445 1.084 3.078 -1.028 0.304 RESID 95 (E): 1.346 -0.616 3.406 1.443 -0.701 0.360 RESID 96 (D): 1.685 -0.099 0.528 1.407 -0.279 0.463 RESID 97 (H): 0.493 -0.242 -0.782 1.101 -2.530 -0.213 RESID 98 (S): -0.003 -0.154 0.256 0.351 -0.836 -0.238 RESID 99 (V): -0.777 -0.386 -0.264 -0.602 1.123 0.682 RESID 100 (P): ----- -0.213 -1.832 0.140 2.474 ----- RESID 101 (Y): -9.446 1.139 -3.059 -2.591 1.136 -1.809 RESID 102 (I): -15.766 0.303 -1.259 -3.547 1.584 -0.821 RESID 103 (F): -2.037 0.211 2.962 2.194 -1.993 0.092 RESID 104 (I): -0.904 -1.434 1.981 0.548 -2.599 -0.087 RESID 105 (P): ----- -0.695 1.752 1.556 6.196 ----- RESID 106 (S): -3.923 -0.562 0.265 2.782 -0.750 -0.395 RESID 107 (K): -8.398 0.209 ----- -1.008 -1.274 -0.250 RESID 108 (Q): 4.537 -0.131 ----- 0.162 0.719 0.172 RESID 109 (D): -0.252 0.018 -0.273 ----- ----- 0.113 RESID 110 (L): 0.183 -0.158 0.051 -1.627 -0.552 -0.310 RESID 111 (G): -0.852 ----- -0.155 -0.267 ----- -0.411 RESID 112 (A): -1.116 -0.037 -0.326 -0.670 0.435 -0.331 RESID 113 (A): 0.153 0.112 -1.771 -0.688 0.383 -0.050 RESID 114 (G): -3.016 ----- ----- -0.141 ----- -0.323 RESID 115 (A): ----- -0.473 -0.620 1.534 0.118 ----- RESID 116 (T): -2.865 0.696 ----- -7.985 -4.085 -0.690 RESID 119 (P): ----- -0.426 ----- ----- 0.472 ----- RESID 120 (T): 2.706 ----- 1.751 ----- 0.883 0.003 RESID 121 (S): 0.831 -0.315 -0.596 1.093 -0.145 -1.006 RESID 122 (V): -2.032 0.306 -1.581 -1.200 -0.158 -0.220 RESID 123 (V): -3.789 0.551 -0.872 -1.671 -0.139 0.275 RESID 124 (F): -1.838 0.366 -0.011 -3.441 -0.072 -0.126 RESID 125 (I): 0.320 -0.072 -1.673 2.254 1.883 0.092 RESID 126 (V): 4.523 -0.170 0.163 0.519 -1.236 -0.234 RESID 127 (P): ----- -0.504 -0.332 1.254 -0.216 ----- RESID 128 (G): -4.359 ----- ----- -0.392 ----- -0.723 RESID 129 (S): 0.712 -0.155 6.772 1.432 ----- 0.271 RESID 130 (N): -0.359 -0.541 2.222 1.818 4.187 -0.590 RESID 131 (K): 0.524 -0.195 -0.147 1.208 -2.598 -0.315 RESID 132 (K): -3.631 ----- -1.402 0.326 -1.314 -0.352 RESID 133 (K): ----- -0.063 0.017 1.400 1.002 ----- RESID 134 (D): 1.910 -0.055 -0.172 1.260 1.206 0.579 RESID 135 (G): 0.360 ----- 0.072 0.372 ----- 0.583 RESID 136 (K): -0.407 0.059 -2.291 -0.642 0.251 0.144 RESID 137 (N): 3.830 -0.063 -0.318 0.089 -0.220 0.122 RESID 138 (K): 0.501 0.157 ----- -2.874 0.415 -0.119 RESID 139 (E): 2.837 ----- ----- -2.273 1.462 -0.279 RESID 141 (E): 2.098 0.012 ----- 4.980 2.440 0.593 RESID 142 (Y): -6.212 0.969 -1.931 -2.924 1.257 -1.489 RESID 143 (K): 4.536 0.355 -0.912 1.035 0.519 -0.421 RESID 144 (E): -0.153 0.151 0.932 0.197 -0.222 0.434 RESID 145 (S): 1.685 0.107 -0.243 1.205 0.231 0.168 RESID 146 (F): -0.410 -0.095 -0.811 1.116 1.015 0.296 RESID 147 (N): 0.887 0.039 0.871 -0.332 -0.513 0.150 RESID 148 (E): -0.621 0.013 0.577 0.283 0.652 -0.172 RESID 149 (V): 2.429 -0.184 -0.198 1.796 -0.231 0.195 RESID 150 (V): -1.832 -0.140 -0.281 0.893 0.455 0.073 RESID 151 (K): 0.328 0.189 1.162 0.171 0.450 -0.179 RESID 152 (E): 0.499 0.047 0.478 0.602 0.533 -0.390 RESID 153 (V): 0.291 -0.203 -0.241 2.317 0.652 0.916 RESID 154 (Q): -0.534 -0.020 1.282 1.269 -0.660 0.945 RESID 155 (A): -0.392 -0.733 2.693 2.416 -0.910 -0.428 DATA CS_STAT_INFO N RMS: 3.257 ppm Count: 108 Average Difference: 0.610 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 121 Average Difference: 0.011 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.513 ppm Count: 103 Average Difference: -0.121 +/- 1.515 ppm DATA CS_STAT_INFO CA RMS: 1.772 ppm Count: 113 Average Difference: -0.347 +/- 1.746 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 106 Average Difference: -0.450 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 108 Average Difference: 0.088 +/- 0.526 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 37 (K): N 124.936 124.936 123.175 1.761 RESID 37 (K): HA 4.053 4.053 4.169 -0.116 RESID 37 (K): C 172.929 172.929 178.220 -5.291 RESID 37 (K): CA 60.975 60.975 58.381 2.594 RESID 37 (K): CB 32.607 32.607 32.424 0.183 RESID 37 (K): H 7.564 7.564 8.447 -0.883 RESID 38 (K): N 118.300 118.300 118.346 -0.046 RESID 38 (K): HA 4.045 4.045 4.053 -0.007 RESID 38 (K): C 179.361 179.361 177.803 1.558 RESID 38 (K): CA 59.930 59.930 58.656 1.274 RESID 38 (K): CB 32.885 32.885 31.701 1.184 RESID 38 (K): H 8.234 8.234 8.347 -0.113 RESID 39 (L): N 122.081 122.081 121.401 0.680 RESID 39 (L): HA 4.135 4.135 3.893 0.242 RESID 39 (L): C 178.433 178.433 178.079 0.354 RESID 39 (L): CA 57.726 57.726 58.399 -0.673 RESID 39 (L): CB 40.588 40.588 41.761 -1.173 RESID 39 (L): H 7.856 7.856 7.615 0.241 RESID 40 (N): N 118.758 118.758 115.977 2.781 RESID 40 (N): HA 3.994 3.994 4.340 -0.346 RESID 40 (N): C 176.246 176.246 177.384 -1.138 RESID 40 (N): CA 57.843 57.843 56.406 1.437 RESID 40 (N): CB 40.430 40.430 38.240 2.189 RESID 40 (N): H 9.241 9.241 8.126 1.115 RESID 41 (K): N 115.665 115.665 120.166 -4.501 RESID 41 (K): HA 3.929 3.929 3.965 -0.036 RESID 41 (K): C 179.318 179.318 178.969 0.349 RESID 41 (K): CA 60.130 60.130 59.233 0.897 RESID 41 (K): CB 32.580 32.580 31.913 0.667 RESID 41 (K): H 7.239 7.239 7.420 -0.181 RESID 42 (K): N 119.038 119.038 119.403 -0.365 RESID 42 (K): HA 4.037 4.037 4.059 -0.022 RESID 42 (K): C 180.428 180.428 179.277 1.151 RESID 42 (K): CA 60.178 60.178 59.240 0.938 RESID 42 (K): CB 33.670 33.670 32.295 1.375 RESID 42 (K): H 7.358 7.358 8.002 -0.644 RESID 43 (V): N 122.489 122.489 119.538 2.951 RESID 43 (V): HA 3.263 3.263 3.853 -0.590 RESID 43 (V): C 177.823 177.823 178.182 -0.359 RESID 43 (V): CA 67.836 67.836 66.114 1.722 RESID 43 (V): CB 31.523 31.523 31.147 0.376 RESID 43 (V): H 9.167 9.167 8.179 0.988 RESID 44 (L): N 119.740 119.740 120.039 -0.299 RESID 44 (L): HA 3.964 3.964 4.228 -0.264 RESID 44 (L): C 179.700 179.700 179.107 0.593 RESID 44 (L): CA 58.742 58.742 58.350 0.392 RESID 44 (L): CB 41.239 41.239 41.173 0.066 RESID 44 (L): H 8.437 8.437 8.566 -0.129 RESID 45 (K): N 119.832 119.832 119.586 0.246 RESID 45 (K): HA 4.013 4.013 4.111 -0.098 RESID 45 (K): C 178.847 178.847 179.081 -0.234 RESID 45 (K): CA 60.146 60.146 59.768 0.378 RESID 45 (K): CB 32.583 32.583 32.264 0.319 RESID 45 (K): H 7.857 7.857 8.338 -0.481 RESID 46 (T): N 116.695 116.695 117.642 -0.947 RESID 46 (T): HA 4.327 4.327 4.012 0.315 RESID 46 (T): C 176.211 176.211 176.196 0.015 RESID 46 (T): CA 68.237 68.237 67.520 0.717 RESID 46 (T): CB 68.312 68.312 68.938 -0.626 RESID 46 (T): H 7.796 7.796 8.019 -0.223 RESID 47 (V): N 122.013 122.013 121.758 0.255 RESID 47 (V): HA 3.235 3.235 3.637 -0.402 RESID 47 (V): C 177.909 177.909 176.886 1.023 RESID 47 (V): CA 67.838 67.838 65.973 1.865 RESID 47 (V): CB 31.706 31.706 31.739 -0.033 RESID 47 (V): H 8.762 8.762 8.774 -0.012 RESID 48 (K): N 118.035 118.035 119.471 -1.436 RESID 48 (K): HA 3.828 3.828 4.110 -0.282 RESID 48 (K): CA 59.960 59.960 58.986 0.974 RESID 48 (K): CB 32.837 32.837 32.108 0.729 RESID 48 (K): H 7.492 7.492 7.869 -0.377 RESID 49 (K): N 120.565 120.565 117.635 2.930 RESID 49 (K): HA 3.952 3.952 4.167 -0.215 RESID 49 (K): C 179.608 179.608 178.246 1.362 RESID 49 (K): CA 59.950 59.950 58.331 1.619 RESID 49 (K): CB 33.723 33.723 32.680 1.043 RESID 49 (K): H 7.498 7.498 7.884 -0.386 RESID 50 (A): N 122.192 122.192 121.785 0.407 RESID 50 (A): HA 3.467 3.467 3.883 -0.416 RESID 50 (A): C 179.970 179.970 179.264 0.706 RESID 50 (A): CA 54.950 54.950 54.207 0.743 RESID 50 (A): CB 19.270 19.270 18.458 0.812 RESID 50 (A): H 8.529 8.529 7.945 0.584 RESID 51 (S): N 116.624 116.624 114.689 1.935 RESID 51 (S): HA 4.696 4.696 4.107 0.589 RESID 51 (S): C 178.705 178.705 176.722 1.983 RESID 51 (S): CA 62.206 62.206 61.353 0.853 RESID 51 (S): CB 62.918 62.918 62.931 -0.013 RESID 51 (S): H 8.542 8.542 8.319 0.223 RESID 52 (K): N 124.866 124.866 122.110 2.756 RESID 52 (K): HA 4.051 4.051 4.042 0.009 RESID 52 (K): C 177.563 177.563 177.327 0.236 RESID 52 (K): CA 59.290 59.290 57.816 1.474 RESID 52 (K): CB 32.104 32.104 31.949 0.155 RESID 52 (K): H 7.553 7.553 7.867 -0.314 RESID 53 (A): N 118.801 118.801 119.253 -0.452 RESID 53 (A): HA 4.280 4.280 4.376 -0.096 RESID 53 (A): C 175.253 175.253 176.682 -1.429 RESID 53 (A): CA 52.222 52.222 51.672 0.549 RESID 53 (A): CB 19.566 19.566 18.691 0.875 RESID 53 (A): H 7.092 7.092 7.549 -0.457 RESID 54 (K): N 112.119 112.119 116.678 -4.559 RESID 54 (K): HA 4.027 4.027 3.951 0.076 RESID 54 (K): C 177.191 177.191 176.086 1.105 RESID 54 (K): CA 57.435 57.435 57.361 0.074 RESID 54 (K): CB 28.420 28.420 30.459 -2.039 RESID 54 (K): H 7.644 7.644 7.588 0.056 RESID 55 (N): N 116.236 116.236 115.394 0.842 RESID 55 (N): HA 5.090 5.090 4.676 0.414 RESID 55 (N): C 173.176 173.176 174.843 -1.667 RESID 55 (N): CA 51.617 51.617 54.769 -3.152 RESID 55 (N): CB 40.642 40.642 39.864 0.778 RESID 55 (N): H 8.099 8.099 7.783 0.316 RESID 56 (V): N 115.268 115.268 114.849 0.419 RESID 56 (V): HA 4.864 4.864 4.299 0.565 RESID 56 (V): C 175.526 175.526 174.845 0.681 RESID 56 (V): CA 61.314 61.314 61.592 -0.278 RESID 56 (V): CB 35.532 35.532 32.080 3.452 RESID 56 (V): H 7.621 7.621 7.614 0.007 RESID 57 (K): N 126.903 126.903 128.148 -1.245 RESID 57 (K): HA 4.682 4.682 4.737 -0.055 RESID 57 (K): C 175.564 175.564 175.505 0.059 RESID 57 (K): CA 54.694 54.694 54.925 -0.231 RESID 57 (K): CB 33.975 33.975 34.176 -0.201 RESID 57 (K): H 9.006 9.006 8.404 0.602 RESID 58 (R): N 122.053 122.053 123.534 -1.481 RESID 58 (R): HA 4.850 4.850 4.480 0.370 RESID 58 (R): C 176.136 176.136 176.540 -0.404 RESID 58 (R): CA 56.100 56.100 55.236 0.864 RESID 58 (R): CB 33.752 33.752 31.510 2.242 RESID 58 (R): H 8.994 8.994 8.906 0.088 RESID 59 (G): N 110.836 110.836 108.342 2.494 RESID 59 (G): C 173.053 173.053 174.643 -1.590 RESID 59 (G): CA 45.028 45.028 44.332 0.696 RESID 59 (G): H 8.205 8.205 8.214 -0.009 RESID 60 (V): N 119.573 119.573 119.689 -0.116 RESID 60 (V): HA 4.117 4.117 3.715 0.402 RESID 60 (V): C 176.366 176.366 177.030 -0.664 RESID 60 (V): CA 67.542 67.542 65.394 2.148 RESID 60 (V): CB 32.147 32.147 31.741 0.406 RESID 60 (V): H 8.219 8.219 8.560 -0.341 RESID 61 (K): N 117.987 117.987 120.878 -2.891 RESID 61 (K): HA 3.896 3.896 4.028 -0.132 RESID 61 (K): C 180.230 180.230 178.556 1.674 RESID 61 (K): CA 60.492 60.492 59.593 0.900 RESID 61 (K): CB 32.356 32.356 31.661 0.695 RESID 61 (K): H 8.112 8.112 8.432 -0.320 RESID 62 (E): N 117.610 117.610 118.296 -0.686 RESID 62 (E): HA 3.937 3.937 4.070 -0.133 RESID 62 (E): C 180.103 180.103 179.218 0.885 RESID 62 (E): CA 59.119 59.119 59.707 -0.588 RESID 62 (E): CB 30.052 30.052 28.907 1.145 RESID 62 (E): H 8.493 8.493 8.034 0.459 RESID 63 (V): N 120.585 120.585 120.892 -0.307 RESID 63 (V): HA 3.478 3.478 3.835 -0.357 RESID 63 (V): C 176.970 176.970 177.858 -0.888 RESID 63 (V): CA 68.197 68.197 67.448 0.749 RESID 63 (V): CB 31.632 31.632 32.113 -0.481 RESID 63 (V): H 8.241 8.241 7.926 0.315 RESID 64 (V): N 118.622 118.622 119.097 -0.475 RESID 64 (V): HA 3.333 3.333 3.610 -0.277 RESID 64 (V): C 177.709 177.709 177.523 0.186 RESID 64 (V): CA 67.751 67.751 66.368 1.383 RESID 64 (V): CB 31.553 31.553 31.787 -0.234 RESID 64 (V): H 8.510 8.510 7.947 0.563 RESID 65 (K): N 118.138 118.138 119.605 -1.467 RESID 65 (K): HA 3.855 3.855 3.959 -0.104 RESID 65 (K): C 178.693 178.693 178.506 0.187 RESID 65 (K): CA 59.986 59.986 59.780 0.206 RESID 65 (K): CB 32.800 32.800 32.304 0.496 RESID 65 (K): H 7.533 7.533 8.122 -0.589 RESID 66 (A): N 120.585 120.585 121.668 -1.083 RESID 66 (A): HA 4.049 4.049 4.105 -0.056 RESID 66 (A): C 179.745 179.745 179.217 0.528 RESID 66 (A): CA 55.288 55.288 54.560 0.728 RESID 66 (A): CB 19.207 19.207 18.201 1.006 RESID 66 (A): H 7.489 7.489 7.908 -0.419 RESID 67 (L): N 119.402 119.402 115.994 3.408 RESID 67 (L): HA 3.976 3.976 4.214 -0.238 RESID 67 (L): C 180.917 180.917 178.330 2.587 RESID 67 (L): CA 58.115 58.115 57.018 1.097 RESID 67 (L): CB 42.554 42.554 41.891 0.663 RESID 67 (L): H 8.332 8.332 7.623 0.709 RESID 68 (R): N 116.408 116.408 119.094 -2.686 RESID 68 (R): HA 3.787 3.787 4.172 -0.385 RESID 68 (R): C 178.472 178.472 178.090 0.382 RESID 68 (R): CA 59.581 59.581 58.451 1.130 RESID 68 (R): CB 29.946 29.946 30.526 -0.580 RESID 68 (R): H 8.147 8.147 7.991 0.156 RESID 69 (K): N 117.866 117.866 117.259 0.607 RESID 69 (K): HA 4.232 4.232 4.229 0.003 RESID 69 (K): C 177.005 177.005 176.962 0.043 RESID 69 (K): CA 56.788 56.788 56.866 -0.078 RESID 69 (K): CB 33.008 33.008 32.667 0.341 RESID 69 (K): H 7.606 7.606 8.210 -0.604 RESID 70 (G): N 106.799 106.799 105.428 1.371 RESID 70 (G): C 175.547 175.547 174.101 1.446 RESID 70 (G): CA 45.969 45.969 45.010 0.959 RESID 70 (G): H 7.678 7.678 7.769 -0.091 RESID 71 (E): N 119.492 119.492 121.856 -2.364 RESID 71 (E): HA 4.199 4.199 4.332 -0.133 RESID 71 (E): C 175.625 175.625 175.286 0.339 RESID 71 (E): CA 57.696 57.696 55.165 2.531 RESID 71 (E): CB 29.620 29.620 28.148 1.472 RESID 71 (E): H 7.686 7.686 8.533 -0.847 RESID 72 (K): N 118.433 118.433 121.826 -3.393 RESID 72 (K): HA 4.863 4.863 4.493 0.370 RESID 72 (K): C 175.983 175.983 176.138 -0.155 RESID 72 (K): CA 54.299 54.299 54.541 -0.242 RESID 72 (K): CB 35.140 35.140 34.150 0.990 RESID 72 (K): H 8.202 8.202 7.659 0.543 RESID 73 (G): N 104.719 104.719 107.597 -2.878 RESID 73 (G): C 172.071 172.071 173.110 -1.039 RESID 73 (G): CA 46.798 46.798 45.925 0.873 RESID 73 (G): H 7.214 7.214 8.854 -1.640 RESID 74 (L): N 125.471 125.471 122.997 2.474 RESID 74 (L): HA 4.992 4.992 4.902 0.090 RESID 74 (L): C 174.651 174.651 174.606 0.045 RESID 74 (L): CA 54.686 54.686 54.934 -0.248 RESID 74 (L): CB 47.360 47.360 45.956 1.404 RESID 74 (L): H 8.930 8.930 8.122 0.808 RESID 75 (V): N 130.975 130.975 128.541 2.434 RESID 75 (V): HA 4.649 4.649 3.971 0.678 RESID 75 (V): C 173.868 173.868 175.218 -1.350 RESID 75 (V): CA 62.513 62.513 61.815 0.698 RESID 75 (V): CB 32.856 32.856 30.987 1.869 RESID 75 (V): H 8.549 8.549 8.949 -0.400 RESID 76 (V): N 127.452 127.452 129.146 -1.694 RESID 76 (V): HA 4.645 4.645 4.363 0.282 RESID 76 (V): C 173.931 173.931 175.388 -1.457 RESID 76 (V): CA 61.015 61.015 61.375 -0.360 RESID 76 (V): CB 33.844 33.844 30.902 2.942 RESID 76 (V): H 8.754 8.754 8.415 0.339 RESID 77 (I): N 126.301 126.301 127.499 -1.198 RESID 77 (I): HA 4.455 4.455 5.092 -0.637 RESID 77 (I): C 174.965 174.965 175.133 -0.168 RESID 77 (I): CA 59.842 59.842 57.796 2.046 RESID 77 (I): CB 40.257 40.257 40.203 0.054 RESID 77 (I): H 8.530 8.530 8.568 -0.038 RESID 78 (A): N 128.716 128.716 128.141 0.575 RESID 78 (A): HA 4.469 4.469 4.920 -0.451 RESID 78 (A): C 177.979 177.979 179.107 -1.128 RESID 78 (A): CA 52.398 52.398 51.143 1.255 RESID 78 (A): CB 19.600 19.600 18.871 0.729 RESID 78 (A): H 8.538 8.538 8.367 0.171 RESID 79 (G): N 104.343 104.343 112.126 -7.783 RESID 79 (G): C 173.472 173.472 174.508 -1.036 RESID 79 (G): CA 46.239 46.239 46.983 -0.744 RESID 79 (G): H 9.090 9.090 8.562 0.528 RESID 80 (D): N 118.154 118.154 118.977 -0.823 RESID 80 (D): HA 4.855 4.855 4.702 0.153 RESID 80 (D): C 176.500 176.500 175.347 1.153 RESID 80 (D): CA 52.804 52.804 54.474 -1.670 RESID 80 (D): CB 39.410 39.410 42.242 -2.832 RESID 80 (D): H 8.603 8.603 8.555 0.048 RESID 81 (I): N 118.477 118.477 120.348 -1.871 RESID 81 (I): HA 4.073 4.073 4.415 -0.342 RESID 81 (I): C 173.822 173.822 173.803 0.019 RESID 81 (I): CA 59.882 59.882 60.579 -0.697 RESID 81 (I): CB 39.136 39.136 40.681 -1.545 RESID 81 (I): H 6.846 6.846 7.314 -0.468 RESID 82 (S): N 117.552 117.552 120.963 -3.411 RESID 82 (S): HA 4.628 4.628 5.040 -0.412 RESID 82 (S): C 176.920 176.920 172.606 4.314 RESID 82 (S): CA 55.444 55.444 55.867 -0.423 RESID 82 (S): CB 65.268 65.268 64.917 0.351 RESID 82 (S): H 7.774 7.774 8.380 -0.606 RESID 83 (P): HA 4.259 4.259 4.600 -0.341 RESID 83 (P): CA 62.312 62.312 62.835 -0.523 RESID 83 (P): CB 30.564 30.564 32.046 -1.482 RESID 84 (A): N 122.207 122.207 119.843 2.364 RESID 84 (A): HA 3.978 3.978 4.267 -0.289 RESID 84 (A): C 178.699 178.699 179.009 -0.310 RESID 84 (A): CA 54.704 54.704 53.634 1.070 RESID 84 (A): CB 19.393 19.393 19.110 0.283 RESID 84 (A): H 8.091 8.091 8.239 -0.148 RESID 85 (D): N 113.440 113.440 118.991 -5.551 RESID 85 (D): HA 4.338 4.338 4.636 -0.298 RESID 85 (D): C 177.723 177.723 178.023 -0.300 RESID 85 (D): CA 56.203 56.203 55.890 0.313 RESID 85 (D): CB 40.562 40.562 40.673 -0.111 RESID 85 (D): H 8.148 8.148 8.486 -0.338 RESID 86 (V): N 116.604 116.604 120.837 -4.233 RESID 86 (V): HA 3.925 3.925 3.792 0.133 RESID 86 (V): C 176.966 176.966 176.646 0.320 RESID 86 (V): CA 65.241 65.241 65.234 0.007 RESID 86 (V): CB 32.467 32.467 32.262 0.205 RESID 86 (V): H 7.538 7.538 7.688 -0.150 RESID 87 (I): N 108.211 108.211 119.126 -10.915 RESID 87 (I): HA 4.565 4.565 3.952 0.613 RESID 87 (I): C 178.116 178.116 176.878 1.238 RESID 87 (I): CA 60.165 60.165 63.496 -3.331 RESID 87 (I): CB 41.048 41.048 37.886 3.162 RESID 87 (I): H 7.283 7.283 7.649 -0.366 RESID 88 (S): N 116.088 116.088 113.687 2.401 RESID 88 (S): HA 4.538 4.538 4.505 0.033 RESID 88 (S): CA 61.852 61.852 59.448 2.404 RESID 88 (S): CB 62.604 62.604 64.243 -1.639 RESID 88 (S): H 7.845 7.845 8.012 -0.167 RESID 89 (H): N 121.004 121.004 121.132 -0.128 RESID 89 (H): HA 4.590 4.590 4.596 -0.006 RESID 89 (H): C 176.530 176.530 176.249 0.281 RESID 89 (H): CA 56.554 56.554 57.979 -1.425 RESID 89 (H): CB 33.261 33.261 31.511 1.750 RESID 89 (H): H 8.450 8.450 8.007 0.443 RESID 90 (I): N 123.909 123.909 122.312 1.597 RESID 90 (I): HA 4.583 4.583 3.531 1.052 RESID 90 (I): CA 62.230 62.230 65.463 -3.233 RESID 90 (I): CB 42.418 42.418 34.945 7.473 RESID 90 (I): H 8.142 8.142 8.281 -0.139 RESID 91 (P): HA 2.974 2.974 4.268 -1.294 RESID 91 (P): C 177.132 177.132 178.909 -1.777 RESID 91 (P): CA 66.917 66.917 66.059 0.858 RESID 91 (P): CB 31.519 31.519 31.081 0.438 RESID 92 (V): N 114.761 114.761 118.644 -3.883 RESID 92 (V): HA 3.570 3.570 3.794 -0.224 RESID 92 (V): C 177.995 177.995 177.841 0.154 RESID 92 (V): CA 66.358 66.358 66.286 0.072 RESID 92 (V): CB 31.694 31.694 31.646 0.048 RESID 92 (V): H 6.505 6.505 7.639 -1.134 RESID 93 (L): N 120.572 120.572 119.263 1.309 RESID 93 (L): HA 4.200 4.200 4.112 0.088 RESID 93 (L): C 180.452 180.452 178.520 1.932 RESID 93 (L): CA 57.938 57.938 58.157 -0.219 RESID 93 (L): CB 43.394 43.394 40.958 2.437 RESID 93 (L): H 7.432 7.432 8.166 -0.734 RESID 94 (C): N 117.330 117.330 118.375 -1.045 RESID 94 (C): HA 3.827 3.827 4.178 -0.351 RESID 94 (C): C 177.986 177.986 176.716 1.270 RESID 94 (C): CA 65.483 65.483 63.034 2.449 RESID 94 (C): CB 26.552 26.552 27.888 -1.336 RESID 94 (C): H 8.423 8.423 7.994 0.429 RESID 95 (E): N 120.766 120.766 118.808 1.958 RESID 95 (E): HA 3.512 3.512 4.132 -0.620 RESID 95 (E): C 180.736 180.736 177.294 3.442 RESID 95 (E): CA 59.909 59.909 58.388 1.521 RESID 95 (E): CB 29.108 29.108 29.616 -0.508 RESID 95 (E): H 8.237 8.237 7.896 0.341 RESID 96 (D): N 120.591 120.591 118.723 1.868 RESID 96 (D): HA 4.311 4.311 4.430 -0.119 RESID 96 (D): C 178.004 178.004 177.633 0.371 RESID 96 (D): CA 57.549 57.549 56.083 1.466 RESID 96 (D): CB 41.083 41.083 41.310 -0.227 RESID 96 (D): H 8.345 8.345 7.884 0.461 RESID 97 (H): N 115.844 115.844 115.223 0.621 RESID 97 (H): HA 4.575 4.575 4.861 -0.286 RESID 97 (H): C 173.728 173.728 174.545 -0.817 RESID 97 (H): CA 57.418 57.418 56.025 1.393 RESID 97 (H): CB 30.067 30.067 32.510 -2.443 RESID 97 (H): H 7.663 7.663 7.765 -0.102 RESID 98 (S): N 114.813 114.813 115.814 -1.001 RESID 98 (S): HA 4.097 4.097 4.093 0.004 RESID 98 (S): C 173.789 173.789 172.809 0.980 RESID 98 (S): CA 59.255 59.255 59.056 0.199 RESID 98 (S): CB 61.602 61.602 62.533 -0.931 RESID 98 (S): H 7.861 7.861 8.119 -0.258 RESID 99 (V): N 123.227 123.227 122.406 0.821 RESID 99 (V): HA 4.157 4.157 4.491 -0.334 RESID 99 (V): C 174.345 174.345 174.296 0.049 RESID 99 (V): CA 58.923 58.923 59.132 -0.208 RESID 99 (V): CB 35.133 35.133 35.773 -0.640 RESID 99 (V): H 8.603 8.603 8.348 0.254 RESID 100 (P): HA 4.260 4.260 4.459 -0.199 RESID 100 (P): C 173.335 173.335 175.114 -1.779 RESID 100 (P): CA 63.165 63.165 62.997 0.168 RESID 100 (P): CB 32.083 32.083 29.984 2.099 RESID 101 (Y): N 114.840 114.840 124.452 -9.612 RESID 101 (Y): HA 5.900 5.900 4.694 1.206 RESID 101 (Y): C 170.503 170.503 173.099 -2.596 RESID 101 (Y): CA 53.986 53.986 56.424 -2.438 RESID 101 (Y): CB 41.998 41.998 40.640 1.358 RESID 101 (Y): H 6.219 6.219 7.948 -1.729 RESID 102 (I): N 112.118 112.118 123.330 -11.212 RESID 102 (I): HA 4.488 4.488 4.026 0.462 RESID 102 (I): C 171.963 171.963 173.103 -1.140 RESID 102 (I): CA 55.343 55.343 58.703 -3.360 RESID 102 (I): CB 43.317 43.317 42.299 1.018 RESID 102 (I): H 7.954 7.954 8.514 -0.560 RESID 103 (F): N 122.272 122.272 125.167 -2.895 RESID 103 (F): HA 5.945 5.945 4.985 0.960 RESID 103 (F): C 176.374 176.374 174.949 1.425 RESID 103 (F): CA 56.520 56.520 55.963 0.557 RESID 103 (F): CB 40.518 40.518 41.783 -1.265 RESID 103 (F): H 8.087 8.087 8.374 -0.287 RESID 104 (I): N 114.672 114.672 119.633 -4.961 RESID 104 (I): HA 2.991 2.991 4.830 -1.839 RESID 104 (I): C 175.387 175.387 173.713 1.674 RESID 104 (I): CA 57.903 57.903 58.242 -0.340 RESID 104 (I): CB 38.207 38.207 39.982 -1.775 RESID 104 (I): H 8.847 8.847 9.333 -0.486 RESID 105 (P): HA 3.918 3.918 4.650 -0.732 RESID 105 (P): C 177.442 177.442 175.923 1.519 RESID 105 (P): CA 64.823 64.823 63.143 1.680 RESID 105 (P): CB 35.906 35.906 30.245 5.661 RESID 106 (S): N 113.113 113.113 117.921 -4.808 RESID 106 (S): HA 4.261 4.261 4.627 -0.366 RESID 106 (S): C 175.111 175.111 174.871 0.240 RESID 106 (S): CA 60.111 60.111 57.357 2.754 RESID 106 (S): CB 63.687 63.687 64.281 -0.594 RESID 106 (S): H 7.904 7.904 8.121 -0.217 RESID 107 (K): N 119.830 119.830 127.712 -7.882 RESID 107 (K): HA 4.187 4.187 3.939 0.248 RESID 107 (K): CA 58.783 58.783 60.397 -1.614 RESID 107 (K): CB 30.951 30.951 32.404 -1.453 RESID 107 (K): H 8.314 8.314 8.664 -0.350 RESID 108 (Q): N 123.860 123.860 117.554 6.306 RESID 108 (Q): HA 4.001 4.001 4.112 -0.111 RESID 108 (Q): CA 58.831 58.831 58.895 -0.064 RESID 108 (Q): CB 28.451 28.451 28.029 0.422 RESID 108 (Q): H 8.510 8.510 8.397 0.113 RESID 109 (D): N 121.145 121.145 121.068 0.077 RESID 109 (D): HA 4.389 4.389 4.427 -0.038 RESID 109 (D): C 178.552 178.552 178.524 0.028 RESID 109 (D): H 7.966 7.966 7.672 0.294 RESID 110 (L): N 121.098 121.098 120.723 0.375 RESID 110 (L): HA 3.955 3.955 4.079 -0.124 RESID 110 (L): C 178.953 178.953 178.941 0.012 RESID 110 (L): CA 56.538 56.538 57.750 -1.212 RESID 110 (L): CB 40.845 40.845 42.029 -1.184 RESID 110 (L): H 7.932 7.932 8.175 -0.242 RESID 111 (G): N 105.659 105.659 106.466 -0.807 RESID 111 (G): C 175.510 175.510 175.472 0.038 RESID 111 (G): CA 47.037 47.037 47.292 -0.255 RESID 111 (G): H 8.006 8.006 8.543 -0.537 RESID 112 (A): N 122.987 122.987 123.660 -0.673 RESID 112 (A): HA 4.112 4.112 4.032 0.080 RESID 112 (A): C 179.350 179.350 179.076 0.274 RESID 112 (A): CA 53.930 53.930 54.361 -0.431 RESID 112 (A): CB 18.727 18.727 18.425 0.302 RESID 112 (A): H 7.824 7.824 7.761 0.063 RESID 113 (A): N 121.466 121.466 120.775 0.691 RESID 113 (A): HA 4.189 4.189 4.005 0.184 RESID 113 (A): C 177.368 177.368 178.401 -1.033 RESID 113 (A): CA 53.750 53.750 54.705 -0.955 RESID 113 (A): CB 19.231 19.231 19.166 0.065 RESID 113 (A): H 7.785 7.785 7.785 0.000 RESID 114 (G): N 104.016 104.016 104.794 -0.778 RESID 114 (G): CA 45.256 45.256 45.166 0.090 RESID 114 (G): H 7.742 7.742 8.074 -0.332 RESID 115 (A): HA 4.100 4.100 4.613 -0.513 RESID 115 (A): C 176.526 176.526 176.432 0.094 RESID 115 (A): CA 53.482 53.482 52.036 1.446 RESID 115 (A): CB 19.825 19.825 20.261 -0.436 RESID 116 (T): N 116.236 116.236 115.301 0.935 RESID 116 (T): HA 4.718 4.718 3.953 0.765 RESID 116 (T): CA 57.275 57.275 64.492 -7.217 RESID 116 (T): CB 64.878 64.878 68.990 -4.112 RESID 116 (T): H 8.068 8.068 8.447 -0.379 RESID 119 (P): HA 4.072 4.072 4.579 -0.507 RESID 119 (P): CB 32.154 32.154 32.366 -0.212 RESID 120 (T): N 119.680 119.680 112.453 7.227 RESID 120 (T): C 175.333 175.333 173.831 1.502 RESID 120 (T): CB 71.769 71.769 71.477 0.292 RESID 120 (T): H 8.002 8.002 7.885 0.117 RESID 121 (S): N 115.589 115.589 115.302 0.287 RESID 121 (S): HA 4.325 4.325 4.582 -0.257 RESID 121 (S): C 172.929 172.929 173.636 -0.707 RESID 121 (S): CA 59.722 59.722 58.971 0.751 RESID 121 (S): CB 64.608 64.608 64.502 0.106 RESID 121 (S): H 7.335 7.335 8.556 -1.221 RESID 122 (V): N 116.044 116.044 118.581 -2.537 RESID 122 (V): HA 5.200 5.200 4.573 0.627 RESID 122 (V): C 172.465 172.465 174.102 -1.637 RESID 122 (V): CA 59.819 59.819 60.721 -0.902 RESID 122 (V): CB 33.368 33.368 32.638 0.730 RESID 122 (V): H 7.152 7.152 7.550 -0.398 RESID 123 (V): N 119.350 119.350 126.203 -6.853 RESID 123 (V): HA 5.091 5.091 4.559 0.532 RESID 123 (V): C 173.214 173.214 174.097 -0.883 RESID 123 (V): CA 59.219 59.219 61.070 -1.851 RESID 123 (V): CB 36.362 36.362 36.069 0.292 RESID 123 (V): H 8.851 8.851 8.715 0.136 RESID 124 (F): N 122.568 122.568 125.469 -2.901 RESID 124 (F): HA 5.613 5.613 5.209 0.404 RESID 124 (F): C 174.887 174.887 175.058 -0.171 RESID 124 (F): CA 52.961 52.961 56.201 -3.240 RESID 124 (F): CB 42.788 42.788 42.465 0.322 RESID 124 (F): H 9.051 9.051 9.254 -0.203 RESID 125 (I): N 127.707 127.707 127.247 0.460 RESID 125 (I): HA 4.264 4.264 4.352 -0.088 RESID 125 (I): C 173.870 173.870 175.661 -1.791 RESID 125 (I): CA 61.789 61.789 60.016 1.773 RESID 125 (I): CB 39.785 39.785 37.957 1.828 RESID 125 (I): H 9.477 9.477 9.319 0.158 RESID 126 (V): N 126.579 126.579 118.220 8.359 RESID 126 (V): HA 4.566 4.566 5.065 -0.499 RESID 126 (V): C 173.829 173.829 174.238 -0.409 RESID 126 (V): CA 58.701 58.701 58.374 0.327 RESID 126 (V): CB 32.989 32.989 34.944 -1.955 RESID 126 (V): H 8.149 8.149 8.661 -0.512 RESID 127 (P): HA 4.035 4.035 4.680 -0.645 RESID 127 (P): C 177.766 177.766 176.708 1.058 RESID 127 (P): CA 63.684 63.684 63.039 0.644 RESID 127 (P): CB 32.178 32.178 30.310 1.868 RESID 128 (G): N 108.618 108.618 109.941 -1.323 RESID 128 (G): CA 45.787 45.787 44.846 0.941 RESID 128 (G): H 7.970 7.970 8.188 -0.218 RESID 129 (S): N 113.620 113.620 118.521 -4.901 RESID 129 (S): HA 4.317 4.317 4.390 -0.073 RESID 129 (S): C 180.379 180.379 174.087 6.292 RESID 129 (S): CA 58.566 58.566 57.394 1.172 RESID 129 (S): H 7.952 7.952 8.348 -0.396 RESID 130 (N): N 120.775 120.775 121.498 -0.723 RESID 130 (N): HA 3.964 3.964 4.465 -0.501 RESID 130 (N): C 178.664 178.664 176.920 1.744 RESID 130 (N): CA 57.689 57.689 56.145 1.544 RESID 130 (N): CB 42.288 42.288 38.130 4.158 RESID 130 (N): H 8.300 8.300 8.136 0.164 RESID 131 (K): N 119.316 119.316 120.113 -0.797 RESID 131 (K): HA 4.095 4.095 4.139 -0.044 RESID 131 (K): C 178.290 178.290 177.284 1.006 RESID 131 (K): CA 59.062 59.062 58.525 0.537 RESID 131 (K): CB 29.745 29.745 31.840 -2.095 RESID 131 (K): H 7.896 7.896 8.630 -0.734 RESID 132 (K): N 117.523 117.523 118.849 -1.326 RESID 132 (K): C 176.927 176.927 179.178 -2.251 RESID 132 (K): CA 58.555 58.555 58.048 0.507 RESID 132 (K): CB 30.578 30.578 31.963 -1.385 RESID 132 (K): H 7.791 7.791 7.893 -0.102 RESID 133 (K): HA 4.236 4.236 4.088 0.148 RESID 133 (K): C 176.606 176.606 177.395 -0.789 RESID 133 (K): CA 57.225 57.225 59.478 -2.253 RESID 133 (K): CB 33.151 33.151 32.313 0.838 RESID 134 (D): N 120.311 120.311 114.934 5.377 RESID 134 (D): HA 4.584 4.584 4.764 -0.180 RESID 134 (D): C 176.899 176.899 176.118 0.781 RESID 134 (D): CA 54.402 54.402 53.928 0.474 RESID 134 (D): CB 41.568 41.568 41.557 0.011 RESID 134 (D): H 8.267 8.267 7.706 0.561 RESID 135 (G): N 108.751 108.751 107.367 1.384 RESID 135 (G): C 174.683 174.683 173.631 1.052 RESID 135 (G): CA 45.985 45.985 45.418 0.567 RESID 135 (G): H 8.235 8.235 7.881 0.354 RESID 136 (K): N 120.306 120.306 120.762 -0.456 RESID 136 (K): HA 4.279 4.279 4.216 0.063 RESID 136 (K): C 175.145 175.145 177.079 -1.934 RESID 136 (K): CA 56.875 56.875 56.496 0.379 RESID 136 (K): CB 32.987 32.987 33.153 -0.166 RESID 136 (K): H 8.148 8.148 8.209 -0.061 RESID 137 (N): N 118.958 118.958 119.981 -1.023 RESID 137 (N): HA 4.707 4.707 4.580 0.127 RESID 137 (N): C 175.849 175.849 177.078 -1.229 RESID 137 (N): CA 53.816 53.816 55.224 -1.407 RESID 137 (N): CB 39.070 39.070 38.617 0.453 RESID 137 (N): H 8.406 8.406 8.620 -0.214 RESID 138 (K): N 121.782 121.782 121.020 0.762 RESID 138 (K): HA 4.255 4.255 3.913 0.342 RESID 138 (K): CA 56.641 56.641 59.325 -2.684 RESID 138 (K): CB 32.911 32.911 32.270 0.641 RESID 138 (K): H 8.316 8.316 8.366 -0.050 RESID 139 (E): N 121.053 121.053 117.426 3.627 RESID 139 (E): CA 57.449 57.449 59.418 -1.969 RESID 139 (E): CB 29.983 29.983 28.170 1.813 RESID 139 (E): H 8.459 8.459 8.715 -0.256 RESID 141 (E): N 122.191 122.191 119.770 2.421 RESID 141 (E): HA 4.268 4.268 4.069 0.199 RESID 141 (E): CA 64.025 64.025 58.916 5.109 RESID 141 (E): CB 32.117 32.117 29.774 2.343 RESID 141 (E): H 8.291 8.291 8.368 -0.077 RESID 142 (Y): N 115.802 115.802 121.600 -5.798 RESID 142 (Y): HA 4.996 4.996 4.074 0.922 RESID 142 (Y): C 175.381 175.381 177.286 -1.905 RESID 142 (Y): CA 57.581 57.581 61.196 -3.615 RESID 142 (Y): CB 39.533 39.533 38.142 1.391 RESID 142 (Y): H 7.344 7.344 8.650 -1.306 RESID 143 (K): N 123.473 123.473 119.149 4.324 RESID 143 (K): HA 3.628 3.628 3.351 0.277 RESID 143 (K): C 177.659 177.659 178.813 -1.154 RESID 143 (K): CA 59.988 59.988 58.955 1.033 RESID 143 (K): CB 32.294 32.294 31.857 0.437 RESID 143 (K): H 7.376 7.376 8.210 -0.834 RESID 144 (E): N 118.799 118.799 118.897 -0.098 RESID 144 (E): HA 4.048 4.048 3.927 0.121 RESID 144 (E): C 179.583 179.583 178.731 0.852 RESID 144 (E): CA 60.200 60.200 59.898 0.302 RESID 144 (E): CB 29.237 29.237 29.656 -0.419 RESID 144 (E): H 8.558 8.558 8.206 0.352 RESID 145 (S): N 116.121 116.121 115.625 0.496 RESID 145 (S): HA 4.319 4.319 4.218 0.101 RESID 145 (S): C 176.522 176.522 176.942 -0.420 RESID 145 (S): CA 61.990 61.990 61.448 0.542 RESID 145 (S): CB 63.293 63.293 62.841 0.452 RESID 145 (S): H 8.094 8.094 7.898 0.196 RESID 146 (F): N 122.311 122.311 123.083 -0.772 RESID 146 (F): HA 4.021 4.021 4.172 -0.151 RESID 146 (F): C 176.001 176.001 176.452 -0.451 RESID 146 (F): CA 62.504 62.504 60.324 2.180 RESID 146 (F): CB 39.861 39.861 38.584 1.276 RESID 146 (F): H 8.536 8.536 8.742 -0.206 RESID 147 (N): N 117.908 117.908 117.101 0.807 RESID 147 (N): HA 4.252 4.252 4.150 0.102 RESID 147 (N): C 178.315 178.315 177.367 0.948 RESID 147 (N): CA 56.226 56.226 56.505 -0.279 RESID 147 (N): CB 37.990 37.990 37.844 0.146 RESID 147 (N): H 8.795 8.795 8.684 0.111 RESID 148 (E): N 119.868 119.868 120.071 -0.203 RESID 148 (E): HA 4.024 4.024 4.074 -0.050 RESID 148 (E): C 179.410 179.410 178.708 0.702 RESID 148 (E): CA 59.710 59.710 59.233 0.477 RESID 148 (E): CB 30.063 30.063 29.499 0.564 RESID 148 (E): H 7.764 7.764 7.969 -0.205 RESID 149 (V): N 119.684 119.684 117.653 2.031 RESID 149 (V): HA 3.544 3.544 3.843 -0.299 RESID 149 (V): C 177.613 177.613 178.051 -0.438 RESID 149 (V): CA 66.977 66.977 65.544 1.433 RESID 149 (V): CB 30.605 30.605 30.859 -0.254 RESID 149 (V): H 7.973 7.973 7.980 -0.007 RESID 150 (V): N 119.782 119.782 120.596 -0.814 RESID 150 (V): HA 3.164 3.164 3.518 -0.354 RESID 150 (V): C 177.499 177.499 178.003 -0.504 RESID 150 (V): CA 68.301 68.301 66.616 1.685 RESID 150 (V): CB 31.483 31.483 30.694 0.789 RESID 150 (V): H 8.452 8.452 8.485 -0.033 RESID 151 (K): N 118.842 118.842 120.225 -1.383 RESID 151 (K): HA 4.024 4.024 3.995 0.029 RESID 151 (K): C 179.862 179.862 178.814 1.048 RESID 151 (K): CA 59.947 59.947 59.840 0.107 RESID 151 (K): CB 32.481 32.481 32.392 0.089 RESID 151 (K): H 7.595 7.595 7.957 -0.362 RESID 152 (E): N 120.243 120.243 119.284 0.959 RESID 152 (E): HA 4.052 4.052 4.103 -0.051 RESID 152 (E): C 179.528 179.528 178.840 0.688 RESID 152 (E): CA 60.178 60.178 59.084 1.095 RESID 152 (E): CB 29.949 29.949 28.912 1.037 RESID 152 (E): H 7.513 7.513 8.239 -0.726 RESID 153 (V): N 120.596 120.596 120.304 0.292 RESID 153 (V): HA 3.464 3.464 3.826 -0.362 RESID 153 (V): C 177.984 177.984 177.348 0.636 RESID 153 (V): CA 68.047 68.047 65.073 2.974 RESID 153 (V): CB 32.056 32.056 31.383 0.673 RESID 153 (V): H 8.649 8.649 7.820 0.829 RESID 154 (Q): N 118.317 118.317 118.566 -0.249 RESID 154 (Q): HA 3.986 3.986 4.129 -0.143 RESID 154 (Q): C 178.984 178.984 176.687 2.297 RESID 154 (Q): CA 59.716 59.716 57.967 1.749 RESID 154 (Q): CB 28.261 28.261 29.290 -1.028 RESID 154 (Q): H 8.947 8.947 7.825 1.122 RESID 155 (A): N 120.688 120.688 121.512 -0.824 RESID 155 (A): HA 3.484 3.484 4.200 -0.716 RESID 155 (A): C 180.759 180.759 177.897 2.862 RESID 155 (A): CA 55.257 55.257 53.747 1.510 RESID 155 (A): CB 18.446 18.446 19.439 -0.993 RESID 155 (A): H 7.494 7.494 7.678 -0.184 N HA C CA CB H RESID 38 (K): -0.046 -0.007 1.558 1.274 1.184 -0.113 RESID 39 (L): 0.680 0.242 0.354 -0.673 -1.173 0.241 RESID 40 (N): 2.781 -0.346 -1.138 1.437 2.189 1.115 RESID 41 (K): -4.501 -0.036 0.349 0.897 0.667 -0.181 RESID 42 (K): -0.365 -0.022 1.151 0.938 1.375 -0.644 RESID 43 (V): 2.951 -0.590 -0.359 1.722 0.376 0.988 RESID 44 (L): -0.299 -0.264 0.593 0.392 0.066 -0.129 RESID 45 (K): 0.246 -0.098 -0.234 0.378 0.319 -0.481 RESID 46 (T): -0.947 0.315 0.015 0.717 -0.626 -0.223 RESID 47 (V): 0.255 -0.402 1.023 1.865 -0.033 -0.012 RESID 48 (K): -1.436 -0.282 ----- 0.974 0.729 -0.377 RESID 49 (K): 2.930 -0.215 1.362 1.619 1.043 -0.386 RESID 50 (A): 0.407 -0.416 0.706 0.743 0.812 0.584 RESID 51 (S): 1.935 0.589 1.983 0.853 -0.013 0.223 RESID 52 (K): 2.756 0.009 0.236 1.474 0.155 -0.314 RESID 53 (A): -0.452 -0.096 -1.429 0.549 0.875 -0.457 RESID 54 (K): -4.559 0.076 1.105 0.074 -2.039 0.056 RESID 55 (N): 0.842 0.414 -1.667 -3.152 0.778 0.316 RESID 56 (V): 0.419 0.565 0.681 -0.278 3.452 0.007 RESID 57 (K): -1.245 -0.055 0.059 -0.231 -0.201 0.602 RESID 58 (R): -1.481 0.370 -0.404 0.864 2.242 0.088 RESID 59 (G): 2.494 ----- -1.590 0.696 ----- -0.009 RESID 60 (V): -0.116 0.402 -0.664 2.148 0.406 -0.341 RESID 61 (K): -2.891 -0.132 1.674 0.900 0.695 -0.320 RESID 62 (E): -0.686 -0.133 0.885 -0.588 1.145 0.459 RESID 63 (V): -0.307 -0.357 -0.888 0.749 -0.481 0.315 RESID 64 (V): -0.475 -0.277 0.186 1.383 -0.234 0.563 RESID 65 (K): -1.467 -0.104 0.187 0.206 0.496 -0.589 RESID 66 (A): -1.083 -0.056 0.528 0.728 1.006 -0.419 RESID 67 (L): 3.408 -0.238 2.587 1.097 0.663 0.709 RESID 68 (R): -2.686 -0.385 0.382 1.130 -0.580 0.156 RESID 69 (K): 0.607 0.003 0.043 -0.078 0.341 -0.604 RESID 70 (G): 1.371 ----- 1.446 0.959 ----- -0.091 RESID 71 (E): -2.364 -0.133 0.339 2.531 1.472 -0.847 RESID 72 (K): -3.393 0.370 -0.155 -0.242 0.990 0.543 RESID 73 (G): -2.878 ----- -1.039 0.873 ----- -1.640 RESID 74 (L): 2.474 0.090 0.045 -0.248 1.404 0.808 RESID 75 (V): 2.434 0.678 -1.350 0.698 1.869 -0.400 RESID 76 (V): -1.694 0.282 -1.457 -0.360 2.942 0.339 RESID 77 (I): -1.198 -0.637 -0.168 2.046 0.054 -0.038 RESID 78 (A): 0.575 -0.451 -1.128 1.255 0.729 0.171 RESID 79 (G): -7.783 ----- -1.036 -0.744 ----- 0.528 RESID 80 (D): -0.823 0.153 1.153 -1.670 -2.832 0.048 RESID 81 (I): -1.871 -0.342 0.019 -0.697 -1.545 -0.468 RESID 82 (S): -3.411 -0.412 4.314 -0.423 0.351 -0.606 RESID 83 (P): ----- -0.341 ----- -0.523 -1.482 ----- RESID 84 (A): 2.364 -0.289 -0.310 1.070 0.283 -0.148 RESID 85 (D): -5.551 -0.298 -0.300 0.313 -0.111 -0.338 RESID 86 (V): -4.233 0.133 0.320 0.007 0.205 -0.150 RESID 87 (I): -10.915 0.613 1.238 -3.331 3.162 -0.366 RESID 88 (S): 2.401 0.033 ----- 2.404 -1.639 -0.167 RESID 89 (H): -0.128 -0.006 0.281 -1.425 1.750 0.443 RESID 90 (I): 1.597 1.052 ----- -3.233 7.473 -0.139 RESID 91 (P): ----- -1.294 -1.777 0.858 0.438 ----- RESID 92 (V): -3.883 -0.224 0.154 0.072 0.048 -1.134 RESID 93 (L): 1.309 0.088 1.932 -0.219 2.437 -0.734 RESID 94 (C): -1.045 -0.351 1.270 2.449 -1.336 0.429 RESID 95 (E): 1.958 -0.620 3.442 1.521 -0.508 0.341 RESID 96 (D): 1.868 -0.119 0.371 1.466 -0.227 0.461 RESID 97 (H): 0.621 -0.286 -0.817 1.393 -2.443 -0.102 RESID 98 (S): -1.001 0.004 0.980 0.199 -0.931 -0.258 RESID 99 (V): 0.821 -0.334 0.049 -0.208 -0.640 0.254 RESID 100 (P): ----- -0.199 -1.779 0.168 2.099 ----- RESID 101 (Y): -9.612 1.206 -2.596 -2.438 1.358 -1.729 RESID 102 (I): -11.212 0.462 -1.140 -3.360 1.018 -0.560 RESID 103 (F): -2.895 0.960 1.425 0.557 -1.265 -0.287 RESID 104 (I): -4.961 -1.839 1.674 -0.340 -1.775 -0.486 RESID 105 (P): ----- -0.732 1.519 1.680 5.661 ----- RESID 106 (S): -4.808 -0.366 0.240 2.754 -0.594 -0.217 RESID 107 (K): -7.882 0.248 ----- -1.614 -1.453 -0.350 RESID 108 (Q): 6.306 -0.111 ----- -0.064 0.422 0.113 RESID 109 (D): 0.077 -0.038 0.028 ----- ----- 0.294 RESID 110 (L): 0.375 -0.124 0.012 -1.212 -1.184 -0.242 RESID 111 (G): -0.807 ----- 0.038 -0.255 ----- -0.537 RESID 112 (A): -0.673 0.080 0.274 -0.431 0.302 0.063 RESID 113 (A): 0.691 0.184 -1.033 -0.955 0.065 0.000 RESID 114 (G): -0.778 ----- ----- 0.090 ----- -0.332 RESID 115 (A): ----- -0.513 0.094 1.446 -0.436 ----- RESID 116 (T): 0.935 0.765 ----- -7.217 -4.112 -0.379 RESID 119 (P): ----- -0.507 ----- ----- -0.212 ----- RESID 120 (T): 7.227 ----- 1.502 ----- 0.292 0.117 RESID 121 (S): 0.287 -0.257 -0.707 0.751 0.106 -1.221 RESID 122 (V): -2.537 0.627 -1.637 -0.902 0.730 -0.398 RESID 123 (V): -6.853 0.532 -0.883 -1.851 0.292 0.136 RESID 124 (F): -2.901 0.404 -0.171 -3.240 0.322 -0.203 RESID 125 (I): 0.460 -0.088 -1.791 1.773 1.828 0.158 RESID 126 (V): 8.359 -0.499 -0.409 0.327 -1.955 -0.512 RESID 127 (P): ----- -0.645 1.058 0.644 1.868 ----- RESID 128 (G): -1.323 ----- ----- 0.941 ----- -0.218 RESID 129 (S): -4.901 -0.073 6.292 1.172 ----- -0.396 RESID 130 (N): -0.723 -0.501 1.744 1.544 4.158 0.164 RESID 131 (K): -0.797 -0.044 1.006 0.537 -2.095 -0.734 RESID 132 (K): -1.326 ----- -2.251 0.507 -1.385 -0.102 RESID 133 (K): ----- 0.148 -0.789 -2.253 0.838 ----- RESID 134 (D): 5.377 -0.180 0.781 0.474 0.011 0.561 RESID 135 (G): 1.384 ----- 1.052 0.567 ----- 0.354 RESID 136 (K): -0.456 0.063 -1.934 0.379 -0.166 -0.061 RESID 137 (N): -1.023 0.127 -1.229 -1.407 0.453 -0.214 RESID 138 (K): 0.762 0.342 ----- -2.684 0.641 -0.050 RESID 139 (E): 3.627 ----- ----- -1.969 1.813 -0.256 RESID 141 (E): 2.421 0.199 ----- 5.109 2.343 -0.077 RESID 142 (Y): -5.798 0.922 -1.905 -3.615 1.391 -1.306 RESID 143 (K): 4.324 0.277 -1.154 1.033 0.437 -0.834 RESID 144 (E): -0.098 0.121 0.852 0.302 -0.419 0.352 RESID 145 (S): 0.496 0.101 -0.420 0.542 0.452 0.196 RESID 146 (F): -0.772 -0.151 -0.451 2.180 1.276 -0.206 RESID 147 (N): 0.807 0.102 0.948 -0.279 0.146 0.111 RESID 148 (E): -0.203 -0.050 0.702 0.477 0.564 -0.205 RESID 149 (V): 2.031 -0.299 -0.438 1.433 -0.254 -0.007 RESID 150 (V): -0.814 -0.354 -0.504 1.685 0.789 -0.033 RESID 151 (K): -1.383 0.029 1.048 0.107 0.089 -0.362 RESID 152 (E): 0.959 -0.051 0.688 1.095 1.037 -0.726 RESID 153 (V): 0.292 -0.362 0.636 2.974 0.673 0.829 RESID 154 (Q): -0.249 -0.143 2.297 1.749 -1.028 1.122 RESID 155 (A): -0.824 -0.716 2.862 1.510 -0.993 -0.184 DATA CS_STAT_INFO N RMS: 3.281 ppm Count: 108 Average Difference: 0.577 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 121 Average Difference: 0.017 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.481 ppm Count: 103 Average Difference: -0.168 +/- 1.479 ppm DATA CS_STAT_INFO CA RMS: 1.653 ppm Count: 113 Average Difference: -0.271 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 106 Average Difference: -0.395 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 108 Average Difference: 0.113 +/- 0.510 ppm